# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1055091'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
# local name eb3291
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C103 H145 Eu6 N14 O44 Zn2, N O3, 30.5(C H4 O), H2 O'
_chemical_formula_sum            'C133.50 H284 Eu6 N15 O78.50 Zn2'
_chemical_formula_weight         4398.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H100 N10 O30 Zn2 Eu6'
_chemical_oxdiff_usercomment     '@ 120 K C-1432'
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'
Eu Eu -0.1578 3.6682 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.7014(4)
_cell_length_b                   22.2355(5)
_cell_length_c                   25.2949(5)
_cell_angle_alpha                71.8158(18)
_cell_angle_beta                 88.3250(15)
_cell_angle_gamma                63.667(2)
_cell_volume                     9832.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50989
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7280
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.5853
_exptl_crystal_size_mid          0.2678
_exptl_crystal_size_min          0.1082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            400774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.169
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  169.0000  128.7625 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310   38.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  127.0000  -95.2703 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310   38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310   38.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00  -28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -38.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -38.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -19.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   10.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega  -35.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -77.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   -2.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   77.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 13 omega  -46.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310   19.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
 14 omega  -80.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -57.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 15 omega  -69.00  -27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  132.0000   -9.6491 42

#__ type_ start__ end____ width___ exp.time_
 16 omega  -20.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega  -20.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega  -59.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -57.0000  -90.0000 96
;
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0207661000
_diffrn_orient_matrix_UB_12      -0.0375471000
_diffrn_orient_matrix_UB_13      0.0111679000
_diffrn_orient_matrix_UB_21      0.0219421000
_diffrn_orient_matrix_UB_22      0.0037961000
_diffrn_orient_matrix_UB_23      0.0184836000
_diffrn_orient_matrix_UB_31      -0.0239446000
_diffrn_orient_matrix_UB_32      -0.0012721000
_diffrn_orient_matrix_UB_33      0.0204782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                44399
_reflns_number_total             57696
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.306
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         57696
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+62.5383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          SQUEEZE

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.005 0.000 0.372 4321 913 ' '
_platon_squeeze_details          
'28.5 MeOH per asymmetric unit removed with SQUEEZE'



# start Validation Reply Form
_vrf_CHEMW03_4                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Please see _refine_special_details
;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H44 of O44, H28 of O28, H26 of O26, H22 of O22, H20 of O20,
   H19 of O19, H18 of O18, H12 of O12, H8 of O8, H7 of O7, H4 of O4, H3 of O3,
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H100 of O100, H101 of O101, H14 of O14, All O(H,H) groups
2. Restrained distances
 O44-H44
 0.9 with sigma of 0.01
 N7-H7A = N5-H5 = N1-H1 = N9-H9 = N3-H3A
 0.84 with sigma of 0.02
 O46-N20 \\sim O47-N20 \\sim O45-N20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 O45, O46, O47, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Free rotating group:
 O102(H10I,H10J)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B), C98(H98A,H98B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3B), C5(H5A), C17(H17), C19(H19A), C31(H31), C33(H33), C45(H45), C47(H47),
  C59(H59), C61(H61), C73(H73), C75(H75), C87(H87), C89(H89)
5.d Tetrahedral OH refined with riding coordinates:
 O19(H19)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C100(H10C,H10D,H10E),
 C101(H10F,H10G,H10H)
5.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7), O8(H8), O12(H12), O14(H14), O18(H18), O20(H20),
 O22(H22), O23(H23), O26(H26), O28(H28), O100(H100), O101(H101)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.03884(2) 0.70011(2) 0.25703(2) 0.01746(5) Uani 1 1 d . . . . .
Eu2 Eu 0.10270(2) 0.70356(2) 0.06282(2) 0.01899(5) Uani 1 1 d . . . . .
Eu3 Eu 0.26316(2) 0.68987(2) 0.21727(2) 0.01838(5) Uani 1 1 d . . . . .
Eu4 Eu 0.31343(2) 0.47194(2) 0.16691(2) 0.01932(5) Uani 1 1 d . . . . .
Eu5 Eu 0.24324(2) 0.43601(2) 0.35317(2) 0.01840(5) Uani 1 1 d . . . . .
Eu6 Eu 0.03394(2) 0.51987(2) 0.28411(2) 0.01678(5) Uani 1 1 d . . . . .
Zn1 Zn 0.09359(3) 0.50323(3) 0.14445(2) 0.02319(11) Uani 1 1 d . . . . .
Zn2 Zn -0.02655(3) 0.48540(3) 0.42793(2) 0.02218(11) Uani 1 1 d . . . . .
O1 O -0.06423(17) 0.76398(18) 0.19359(13) 0.0251(7) Uani 1 1 d . . . . .
O2 O -0.02914(18) 0.7507(2) 0.05004(13) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.07793(18) 0.69743(19) 0.34781(13) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.1210 0.6744 0.3637 0.031 Uiso 1 1 calc GR . . . .
O4 O 0.04886(19) 0.81012(18) 0.22810(14) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.0906 0.8047 0.2209 0.031 Uiso 1 1 calc GR . . . .
O5 O 0.06879(19) 0.81678(19) 0.05655(13) 0.0278(7) Uani 1 1 d . . . . .
O6 O 0.16524(19) 0.81169(18) 0.18150(14) 0.0261(7) Uani 1 1 d . . . . .
O7 O 0.0897(2) 0.6389(2) 0.01040(13) 0.0317(8) Uani 1 1 d . . . . .
H7 H 0.0968 0.5966 0.0248 0.038 Uiso 1 1 calc GR . . . .
O8 O 0.19753(18) 0.7169(2) 0.00809(13) 0.0294(8) Uani 1 1 d . . . . .
H8 H 0.2404 0.7015 0.0223 0.035 Uiso 1 1 calc GR . . . .
O9 O 0.38337(18) 0.61203(19) 0.24970(14) 0.0256(7) Uani 1 1 d . . . . .
O10 O 0.41492(18) 0.44099(18) 0.23304(15) 0.0274(7) Uani 1 1 d . . . . .
O11 O 0.3080(2) 0.7393(2) 0.13388(14) 0.0287(7) Uani 1 1 d . . . . .
O12 O 0.2411(2) 0.7282(2) 0.29828(14) 0.0318(8) Uani 1 1 d . . . . .
H12 H 0.2272 0.7075 0.3265 0.038 Uiso 1 1 calc GR . . . .
O13 O 0.38633(18) 0.50706(19) 0.10871(14) 0.0272(7) Uani 1 1 d . . . . .
O14 O 0.32203(19) 0.70074(19) 0.04595(15) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.3264 0.7187 0.0695 0.044 Uiso 1 1 calc GR . . . .
O15 O 0.26274(19) 0.4660(2) 0.08417(14) 0.0295(8) Uani 1 1 d . . . . .
O16 O 0.33892(19) 0.35751(19) 0.22966(15) 0.0298(8) Uani 1 1 d . . . . .
O17 O 0.26909(18) 0.46390(19) 0.42711(14) 0.0273(7) Uani 1 1 d . . . . .
O18 O 0.20509(19) 0.66001(19) 0.38989(14) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.1996 0.6825 0.4123 0.034 Uiso 1 1 calc GR . . . .
O19 O 0.28463(19) 0.33816(18) 0.31896(14) 0.0292(8) Uani 1 1 d . . . . .
H19 H 0.3028 0.3464 0.2891 0.035 Uiso 1 1 calc R . . . .
O20 O 0.36544(18) 0.4250(2) 0.33632(14) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.3774 0.4333 0.3038 0.036 Uiso 1 1 calc GR . . . .
O21 O -0.03516(18) 0.48506(19) 0.34834(13) 0.0242(7) Uani 1 1 d . . . . .
O22 O 0.1398(2) 0.3346(2) 0.31085(17) 0.0346(8) Uani 1 1 d . . . . .
H22 H 0.1666 0.3548 0.3041 0.041 Uiso 1 1 calc GR . . . .
O23 O -0.03761(19) 0.4201(2) 0.50276(14) 0.0264(7) Uani 1 1 d . . . . .
H23 H -0.0093 0.4152 0.5286 0.07(3) Uiso 1 1 calc GR . . . .
O24 O -0.03855(18) 0.58147(18) 0.42339(14) 0.0252(7) Uani 1 1 d . . . . .
O25 O 0.01758(17) 0.50556(19) 0.19715(13) 0.0246(7) Uani 1 1 d . . . . .
O26 O -0.12940(19) 0.6636(2) 0.25306(16) 0.0305(8) Uani 1 1 d . . . . .
H26 H -0.0983 0.6655 0.2722 0.037 Uiso 1 1 calc GR . . . .
O27 O 0.12136(19) 0.5130(2) 0.06539(14) 0.0274(7) Uani 1 1 d . . . . .
O28 O 0.2635(5) 0.2474(6) 0.1338(6) 0.179(5) Uani 1 1 d . U . . .
H28 H 0.2705 0.2503 0.1004 0.215 Uiso 1 1 calc GR . . . .
O29 O 0.05664(17) 0.60733(17) 0.21842(12) 0.0208(6) Uani 1 1 d . . . . .
O30 O 0.06596(17) 0.69660(17) 0.15580(12) 0.0208(6) Uani 1 1 d . . . . .
O31 O 0.07216(17) 0.60840(18) 0.12911(13) 0.0225(7) Uani 1 1 d . . . . .
O32 O 0.20038(17) 0.69422(17) 0.13028(13) 0.0223(6) Uani 1 1 d . . . . .
O33 O 0.29181(17) 0.58994(18) 0.17861(13) 0.0220(6) Uani 1 1 d . . . . .
O34 O 0.21899(17) 0.59620(18) 0.11234(13) 0.0231(7) Uani 1 1 d . . . . .
O35 O 0.19080(17) 0.47320(18) 0.18388(12) 0.0211(6) Uani 1 1 d . . . . .
O36 O 0.25160(16) 0.47892(17) 0.25081(13) 0.0197(6) Uani 1 1 d . . . . .
O37 O 0.15603(17) 0.45992(18) 0.27047(13) 0.0210(6) Uani 1 1 d . . . . .
O38 O 0.16349(18) 0.66628(17) 0.25219(13) 0.0224(6) Uani 1 1 d . . . . .
O39 O 0.27292(17) 0.58668(17) 0.29528(13) 0.0220(6) Uani 1 1 d . . . . .
O40 O 0.17654(17) 0.56659(18) 0.31862(13) 0.0221(6) Uani 1 1 d . . . . .
O41 O 0.10947(17) 0.47818(18) 0.36897(13) 0.0225(7) Uani 1 1 d . . . . .
O42 O 0.18966(19) 0.37212(19) 0.42102(14) 0.0289(7) Uani 1 1 d . . . . .
O43 O 0.07858(18) 0.41723(18) 0.44517(13) 0.0253(7) Uani 1 1 d . . . . .
O44 O -0.00698(17) 0.62502(17) 0.30913(12) 0.0207(6) Uani 1 1 d D . . . .
H44 H -0.002(3) 0.608(3) 0.3466(5) 0.025 Uiso 1 1 d DR . . . .
N1 N -0.0673(2) 0.7772(3) 0.08808(17) 0.0298(9) Uani 1 1 d D . . . .
H1 H -0.046(3) 0.759(3) 0.1211(12) 0.036 Uiso 1 1 d DR . . . .
N2 N -0.0591(2) 0.7990(2) 0.29533(17) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.1363(2) 0.8373(2) 0.12724(17) 0.0256(8) Uani 1 1 d D . . . .
H3A H 0.122(3) 0.816(3) 0.113(2) 0.031 Uiso 1 1 d DR . . . .
N4 N 0.0601(2) 0.7765(2) -0.04610(16) 0.0291(9) Uani 1 1 d . . . . .
N5 N 0.4312(2) 0.4940(2) 0.22981(17) 0.0254(8) Uani 1 1 d D . . . .
H5 H 0.397(2) 0.5327(19) 0.231(2) 0.030 Uiso 1 1 d DR . . . .
N6 N 0.3329(2) 0.7644(2) 0.23022(17) 0.0283(9) Uani 1 1 d . . . . .
N7 N 0.3704(2) 0.6325(2) 0.06184(17) 0.0250(8) Uani 1 1 d D . . . .
H7A H 0.359(3) 0.600(2) 0.075(2) 0.030 Uiso 1 1 d DR . . . .
N8 N 0.4008(2) 0.3694(2) 0.13000(18) 0.0286(9) Uani 1 1 d . . . . .
N9 N 0.2475(2) 0.5908(2) 0.41637(16) 0.0249(8) Uani 1 1 d D . . . .
H9 H 0.235(3) 0.560(2) 0.416(2) 0.030 Uiso 1 1 d DR . . . .
N10 N 0.3515(2) 0.3172(2) 0.42040(18) 0.0322(10) Uani 1 1 d . . . . .
N11 N 0.0677(2) 0.3853(2) 0.30895(18) 0.0278(9) Uani 1 1 d . . . . .
N12 N -0.1438(2) 0.5347(2) 0.42210(16) 0.0244(8) Uani 1 1 d . . . . .
N13 N -0.0962(2) 0.6028(2) 0.23684(16) 0.0245(8) Uani 1 1 d . . . . .
N14 N 0.1014(2) 0.4047(3) 0.13698(18) 0.0314(10) Uani 1 1 d . . . . .
C1 C -0.1310(3) 0.8174(3) 0.1809(2) 0.0288(10) Uani 1 1 d . . . . .
C2 C -0.1670(3) 0.8461(3) 0.2225(2) 0.0320(11) Uani 1 1 d . . . . .
C3 C -0.2349(3) 0.9048(3) 0.2082(3) 0.0437(14) Uani 1 1 d . . . . .
H3B H -0.2579 0.9232 0.2366 0.052 Uiso 1 1 calc R . . . .
C4 C -0.2708(3) 0.9379(4) 0.1533(3) 0.0506(17) Uani 1 1 d . . . . .
C5 C -0.2364(3) 0.9092(3) 0.1130(3) 0.0448(15) Uani 1 1 d . . . . .
H5A H -0.2605 0.9304 0.0757 0.054 Uiso 1 1 calc R . . . .
C6 C -0.1672(3) 0.8501(3) 0.1248(2) 0.0337(12) Uani 1 1 d . . . . .
C7 C -0.1335(3) 0.8262(3) 0.0787(2) 0.0363(12) Uani 1 1 d . . . . .
C8 C -0.1730(3) 0.8575(5) 0.0204(3) 0.063(2) Uani 1 1 d . . . . .
H8A H -0.1879 0.9087 0.0060 0.094 Uiso 1 1 calc GR . . . .
H8B H -0.2161 0.8496 0.0212 0.094 Uiso 1 1 calc GR . . . .
H8C H -0.1408 0.8344 -0.0041 0.094 Uiso 1 1 calc GR . . . .
C9 C -0.3447(4) 1.0023(4) 0.1396(3) 0.072(3) Uani 1 1 d . . . . .
H9A H -0.3820 0.9870 0.1516 0.108 Uiso 1 1 calc GR . . . .
H9B H -0.3548 1.0277 0.0991 0.108 Uiso 1 1 calc GR . . . .
H9C H -0.3452 1.0341 0.1593 0.108 Uiso 1 1 calc GR . . . .
C10 C -0.1336(3) 0.8099(3) 0.2828(2) 0.0311(11) Uani 1 1 d . . . . .
H10A H -0.1656 0.8383 0.3050 0.037 Uiso 1 1 calc R . . . .
H10B H -0.1331 0.7628 0.2961 0.037 Uiso 1 1 calc R . . . .
C11 C -0.0430(3) 0.7695(3) 0.3578(2) 0.0357(12) Uani 1 1 d . . . . .
H11A H -0.0733 0.8073 0.3734 0.043 Uiso 1 1 calc R . . . .
H11B H -0.0567 0.7305 0.3719 0.043 Uiso 1 1 calc R . . . .
C12 C 0.0337(3) 0.7422(3) 0.3784(2) 0.0341(12) Uani 1 1 d . . . . .
H12A H 0.0452 0.7823 0.3729 0.041 Uiso 1 1 calc R . . . .
H12B H 0.0434 0.7146 0.4190 0.041 Uiso 1 1 calc R . . . .
C13 C -0.0546(3) 0.8664(3) 0.2718(2) 0.0345(12) Uani 1 1 d . . . . .
H13A H -0.0713 0.8931 0.2985 0.041 Uiso 1 1 calc R . . . .
H13B H -0.0885 0.8954 0.2365 0.041 Uiso 1 1 calc R . . . .
C14 C 0.0209(3) 0.8580(3) 0.2595(2) 0.0345(12) Uani 1 1 d . . . . .
H14A H 0.0181 0.9047 0.2377 0.041 Uiso 1 1 calc R . . . .
H14B H 0.0533 0.8386 0.2951 0.041 Uiso 1 1 calc R . . . .
C15 C 0.0690(3) 0.8739(3) 0.0182(2) 0.0273(10) Uani 1 1 d . . . . .
C16 C 0.0408(3) 0.8939(3) -0.0380(2) 0.0328(12) Uani 1 1 d . . . . .
C17 C 0.0421(3) 0.9524(3) -0.0781(2) 0.0351(12) Uani 1 1 d . . . . .
H17 H 0.0237 0.9648 -0.1160 0.042 Uiso 1 1 calc R . . . .
C18 C 0.0694(3) 0.9932(3) -0.0647(2) 0.0377(13) Uani 1 1 d . . . . .
C19 C 0.0968(3) 0.9736(3) -0.0097(2) 0.0323(11) Uani 1 1 d . . . . .
H19A H 0.1158 1.0011 0.0001 0.039 Uiso 1 1 calc R . . . .
C20 C 0.0978(3) 0.9141(3) 0.0328(2) 0.0312(11) Uani 1 1 d . . . . .
C21 C 0.1286(3) 0.8963(3) 0.0906(2) 0.0280(10) Uani 1 1 d . . . . .
C22 C 0.1510(3) 0.9439(3) 0.1076(3) 0.0364(12) Uani 1 1 d . . . . .
H22A H 0.1612 0.9275 0.1486 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.1117 0.9928 0.0943 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.1949 0.9425 0.0911 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.0695(4) 1.0577(3) -0.1092(3) 0.0507(17) Uani 1 1 d . . . . .
H23A H 0.1189 1.0458 -0.1188 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.0526 1.0974 -0.0947 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.0369 1.0713 -0.1428 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.0088(3) 0.8522(3) -0.0539(2) 0.0335(12) Uani 1 1 d . . . . .
H24A H -0.0314 0.8532 -0.0314 0.040 Uiso 1 1 calc R . . . .
H24B H -0.0124 0.8765 -0.0938 0.040 Uiso 1 1 calc R . . . .
C25 C 0.0203(3) 0.7446(3) -0.0661(2) 0.0357(12) Uani 1 1 d . . . . .
H25A H 0.0107 0.7640 -0.1076 0.043 Uiso 1 1 calc R . . . .
H25B H -0.0271 0.7579 -0.0514 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0630(3) 0.6644(3) -0.0475(2) 0.0362(13) Uani 1 1 d . . . . .
H26A H 0.0313 0.6437 -0.0534 0.043 Uiso 1 1 calc R . . . .
H26B H 0.1039 0.6503 -0.0698 0.043 Uiso 1 1 calc R . . . .
C27 C 0.1221(3) 0.7712(3) -0.0785(2) 0.0327(12) Uani 1 1 d . . . . .
H27A H 0.1049 0.8126 -0.1137 0.039 Uiso 1 1 calc R . . . .
H27B H 0.1402 0.7276 -0.0889 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1842(3) 0.7689(3) -0.04636(19) 0.0276(10) Uani 1 1 d . . . . .
H28A H 0.2281 0.7553 -0.0657 0.033 Uiso 1 1 calc R . . . .
H28B H 0.1708 0.8162 -0.0431 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4471(3) 0.6111(3) 0.23874(19) 0.0269(10) Uani 1 1 d . . . . .
C30 C 0.4609(3) 0.6652(3) 0.2442(2) 0.0325(11) Uani 1 1 d . . . . .
C31 C 0.5256(3) 0.6662(4) 0.2313(3) 0.0440(15) Uani 1 1 d . . . . .
H31 H 0.5336 0.7039 0.2344 0.053 Uiso 1 1 calc R . . . .
C32 C 0.5797(4) 0.6136(4) 0.2140(3) 0.0494(16) Uani 1 1 d . . . . .
C33 C 0.5674(3) 0.5585(3) 0.2111(2) 0.0385(13) Uani 1 1 d . . . . .
H33 H 0.6042 0.5218 0.2000 0.046 Uiso 1 1 calc R . . . .
C34 C 0.5027(3) 0.5546(3) 0.2238(2) 0.0314(11) Uani 1 1 d . . . . .
C35 C 0.4953(3) 0.4909(3) 0.2253(2) 0.0289(10) Uani 1 1 d . . . . .
C36 C 0.5584(3) 0.4243(3) 0.2251(2) 0.0379(13) Uani 1 1 d . . . . .
H36A H 0.5430 0.3873 0.2298 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.5959 0.4086 0.2559 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.5781 0.4327 0.1893 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.6498(4) 0.6163(5) 0.1983(4) 0.077(3) Uani 1 1 d . . . . .
H37A H 0.6873 0.5684 0.2015 0.115 Uiso 1 1 calc GR . . . .
H37B H 0.6656 0.6341 0.2236 0.115 Uiso 1 1 calc GR . . . .
H37C H 0.6417 0.6481 0.1595 0.115 Uiso 1 1 calc GR . . . .
C38 C 0.4044(3) 0.7191(3) 0.2665(2) 0.0323(11) Uani 1 1 d . . . . .
H38A H 0.3963 0.6937 0.3038 0.039 Uiso 1 1 calc R . . . .
H38B H 0.4238 0.7505 0.2719 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3413(3) 0.8064(3) 0.1750(2) 0.0313(11) Uani 1 1 d . . . . .
H39A H 0.3805 0.8191 0.1797 0.038 Uiso 1 1 calc R . . . .
H39B H 0.2957 0.8513 0.1600 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3591(3) 0.7677(3) 0.1333(2) 0.0314(11) Uani 1 1 d . . . . .
H40A H 0.3552 0.8008 0.0953 0.038 Uiso 1 1 calc R . . . .
H40B H 0.4094 0.7286 0.1434 0.038 Uiso 1 1 calc R . . . .
C41 C 0.2837(3) 0.8137(3) 0.2589(2) 0.0343(12) Uani 1 1 d . . . . .
H41A H 0.2390 0.8495 0.2329 0.041 Uiso 1 1 calc R . . . .
H41B H 0.3081 0.8392 0.2683 0.041 Uiso 1 1 calc R . . . .
C42 C 0.2634(3) 0.7749(3) 0.3119(2) 0.0345(12) Uani 1 1 d . . . . .
H42A H 0.3056 0.7471 0.3416 0.041 Uiso 1 1 calc R . . . .
H42B H 0.2232 0.8093 0.3255 0.041 Uiso 1 1 calc R . . . .
C43 C 0.4547(3) 0.4833(3) 0.09748(19) 0.0259(10) Uani 1 1 d . . . . .
C44 C 0.4990(3) 0.4102(3) 0.1088(2) 0.0272(10) Uani 1 1 d . . . . .
C45 C 0.5695(3) 0.3866(3) 0.0938(2) 0.0292(10) Uani 1 1 d . . . . .
H45 H 0.5983 0.3371 0.1003 0.035 Uiso 1 1 calc R . . . .
C46 C 0.5990(3) 0.4331(3) 0.0696(2) 0.0308(11) Uani 1 1 d . . . . .
C47 C 0.5554(3) 0.5046(3) 0.0597(2) 0.0279(10) Uani 1 1 d . . . . .
H47 H 0.5748 0.5369 0.0441 0.034 Uiso 1 1 calc R . . . .
C48 C 0.4836(3) 0.5314(3) 0.07190(19) 0.0245(9) Uani 1 1 d . . . . .
C49 C 0.4390(3) 0.6083(3) 0.05627(19) 0.0256(10) Uani 1 1 d . . . . .
C50 C 0.4688(3) 0.6610(3) 0.0335(3) 0.0367(12) Uani 1 1 d . . . . .
H50A H 0.4756 0.6661 -0.0059 0.055 Uiso 1 1 calc GR . . . .
H50B H 0.5156 0.6438 0.0553 0.055 Uiso 1 1 calc GR . . . .
H50C H 0.4345 0.7072 0.0362 0.055 Uiso 1 1 calc GR . . . .
C51 C 0.6753(3) 0.4060(3) 0.0538(2) 0.0367(12) Uani 1 1 d . . . . .
H51A H 0.7098 0.3705 0.0870 0.055 Uiso 1 1 calc GR . . . .
H51B H 0.6871 0.4458 0.0391 0.055 Uiso 1 1 calc GR . . . .
H51C H 0.6785 0.3841 0.0250 0.055 Uiso 1 1 calc GR . . . .
C52 C 0.4778(3) 0.3540(3) 0.1415(2) 0.0350(12) Uani 1 1 d . . . . .
H52A H 0.5095 0.3094 0.1342 0.042 Uiso 1 1 calc R . . . .
H52B H 0.4882 0.3451 0.1820 0.042 Uiso 1 1 calc R . . . .
C53 C 0.3811(3) 0.3908(3) 0.0684(2) 0.0335(12) Uani 1 1 d . . . . .
H53A H 0.4081 0.3492 0.0560 0.040 Uiso 1 1 calc R . . . .
H53B H 0.3957 0.4280 0.0484 0.040 Uiso 1 1 calc R . . . .
C54 C 0.3006(3) 0.4191(3) 0.0534(2) 0.0307(11) Uani 1 1 d . . . . .
H54A H 0.2866 0.4451 0.0126 0.037 Uiso 1 1 calc R . . . .
H54B H 0.2879 0.3792 0.0632 0.037 Uiso 1 1 calc R . . . .
C55 C 0.3910(3) 0.3053(3) 0.1599(2) 0.0340(12) Uani 1 1 d . . . . .
H55A H 0.4308 0.2629 0.1539 0.041 Uiso 1 1 calc R . . . .
H55B H 0.3444 0.3113 0.1441 0.041 Uiso 1 1 calc R . . . .
C56 C 0.3911(3) 0.2937(3) 0.2223(2) 0.0356(12) Uani 1 1 d . . . . .
H56A H 0.3788 0.2544 0.2408 0.043 Uiso 1 1 calc R . . . .
H56B H 0.4399 0.2806 0.2394 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3236(3) 0.4402(3) 0.4668(2) 0.0310(11) Uani 1 1 d . . . . .
C58 C 0.3657(3) 0.3660(3) 0.4940(2) 0.0430(14) Uani 1 1 d . . . . .
C59 C 0.4247(4) 0.3421(4) 0.5336(3) 0.0576(19) Uani 1 1 d . . . . .
H59 H 0.4529 0.2922 0.5516 0.069 Uiso 1 1 calc R . . . .
C60 C 0.4443(5) 0.3888(4) 0.5480(3) 0.071(3) Uani 1 1 d . . . . .
C61 C 0.4031(4) 0.4605(4) 0.5216(3) 0.058(2) Uani 1 1 d . . . . .
H61 H 0.4157 0.4925 0.5309 0.070 Uiso 1 1 calc R . . . .
C62 C 0.3425(3) 0.4884(3) 0.4810(2) 0.0373(13) Uani 1 1 d . . . . .
C63 C 0.3016(3) 0.5650(3) 0.4544(2) 0.0375(13) Uani 1 1 d . . . . .
C64 C 0.3204(5) 0.6157(4) 0.4690(3) 0.068(2) Uani 1 1 d . . . . .
H64A H 0.2815 0.6644 0.4519 0.102 Uiso 1 1 calc GR . . . .
H64B H 0.3661 0.6124 0.4550 0.102 Uiso 1 1 calc GR . . . .
H64C H 0.3260 0.6038 0.5099 0.102 Uiso 1 1 calc GR . . . .
C65 C 0.5074(6) 0.3600(6) 0.5927(5) 0.112(5) Uani 1 1 d . . . . .
H65A H 0.5455 0.3147 0.5910 0.168 Uiso 1 1 calc GR . . . .
H65B H 0.4907 0.3525 0.6298 0.168 Uiso 1 1 calc GR . . . .
H65C H 0.5269 0.3942 0.5864 0.168 Uiso 1 1 calc GR . . . .
C66 C 0.3475(3) 0.3138(3) 0.4803(2) 0.0366(12) Uani 1 1 d . . . . .
H66A H 0.3814 0.2651 0.5047 0.044 Uiso 1 1 calc R . . . .
H66B H 0.2978 0.3229 0.4891 0.044 Uiso 1 1 calc R . . . .
C67 C 0.3370(3) 0.2598(3) 0.4142(2) 0.0340(12) Uani 1 1 d . . . . .
H67A H 0.2928 0.2618 0.4315 0.041 Uiso 1 1 calc R . . . .
H67B H 0.3782 0.2129 0.4345 0.041 Uiso 1 1 calc R . . . .
C68 C 0.3264(3) 0.2666(3) 0.3528(2) 0.0360(12) Uani 1 1 d . . . . .
H68A H 0.3744 0.2470 0.3395 0.043 Uiso 1 1 calc R . . . .
H68B H 0.3018 0.2384 0.3494 0.043 Uiso 1 1 calc R . . . .
C69 C 0.4244(3) 0.3071(3) 0.4035(3) 0.0438(15) Uani 1 1 d . . . . .
H69A H 0.4611 0.2789 0.4372 0.053 Uiso 1 1 calc R . . . .
H69B H 0.4372 0.2794 0.3775 0.053 Uiso 1 1 calc R . . . .
C70 C 0.4285(3) 0.3748(4) 0.3757(3) 0.0483(16) Uani 1 1 d . . . . .
H70A H 0.4327 0.3950 0.4045 0.058 Uiso 1 1 calc R . . . .
H70B H 0.4723 0.3652 0.3562 0.058 Uiso 1 1 calc R . . . .
C71 C -0.0801(3) 0.4605(3) 0.33555(19) 0.0259(10) Uani 1 1 d . . . . .
C72 C -0.1542(3) 0.4957(3) 0.3417(2) 0.0284(10) Uani 1 1 d . . . . .
C73 C -0.2021(3) 0.4739(3) 0.3254(2) 0.0342(12) Uani 1 1 d . . . . .
H73 H -0.2520 0.4971 0.3299 0.041 Uiso 1 1 calc R . . . .
C74 C -0.1785(3) 0.4192(4) 0.3026(2) 0.0392(13) Uani 1 1 d . . . . .
C75 C -0.1048(3) 0.3830(3) 0.2998(2) 0.0378(13) Uani 1 1 d . . . . .
H75 H -0.0878 0.3439 0.2863 0.045 Uiso 1 1 calc R . . . .
C76 C -0.0542(3) 0.4023(3) 0.3163(2) 0.0294(11) Uani 1 1 d . . . . .
C77 C 0.0243(3) 0.3559(3) 0.3166(2) 0.0300(11) Uani 1 1 d . . . . .
C78 C 0.0497(4) 0.2792(3) 0.3253(3) 0.0504(17) Uani 1 1 d . . . . .
H78A H 0.0541 0.2717 0.2889 0.076 Uiso 1 1 calc GR . . . .
H78B H 0.0145 0.2643 0.3442 0.076 Uiso 1 1 calc GR . . . .
H78C H 0.0971 0.2509 0.3485 0.076 Uiso 1 1 calc GR . . . .
C79 C -0.2320(4) 0.3982(5) 0.2831(3) 0.059(2) Uani 1 1 d . . . . .
H79A H -0.2056 0.3578 0.2698 0.088 Uiso 1 1 calc GR . . . .
H79B H -0.2675 0.4386 0.2524 0.088 Uiso 1 1 calc GR . . . .
H79C H -0.2574 0.3847 0.3144 0.088 Uiso 1 1 calc GR . . . .
C80 C -0.1800(3) 0.5555(3) 0.3647(2) 0.0293(11) Uani 1 1 d . . . . .
H80A H -0.1712 0.5943 0.3391 0.035 Uiso 1 1 calc R . . . .
H80B H -0.2330 0.5743 0.3657 0.035 Uiso 1 1 calc R . . . .
C81 C -0.1636(3) 0.4832(3) 0.4633(2) 0.0305(11) Uani 1 1 d . . . . .
H81A H -0.1626 0.4478 0.4469 0.037 Uiso 1 1 calc R . . . .
H81B H -0.2134 0.5087 0.4719 0.037 Uiso 1 1 calc R . . . .
C82 C -0.1098(3) 0.4451(3) 0.5173(2) 0.0284(10) Uani 1 1 d . . . . .
H82A H -0.1181 0.4784 0.5382 0.034 Uiso 1 1 calc R . . . .
H82B H -0.1169 0.4045 0.5417 0.034 Uiso 1 1 calc R . . . .
C83 C -0.1618(3) 0.5976(3) 0.4389(2) 0.0263(10) Uani 1 1 d . . . . .
H83A H -0.1546 0.5831 0.4804 0.032 Uiso 1 1 calc R . . . .
H83B H -0.2135 0.6324 0.4256 0.032 Uiso 1 1 calc R . . . .
C84 C -0.1133(3) 0.6322(3) 0.4140(2) 0.0281(10) Uani 1 1 d . . . . .
H84A H -0.1288 0.6565 0.3731 0.034 Uiso 1 1 calc R . . . .
H84B H -0.1195 0.6687 0.4310 0.034 Uiso 1 1 calc R . . . .
C85 C -0.0372(3) 0.4939(3) 0.1822(2) 0.0295(11) Uani 1 1 d . . . . .
C86 C -0.0191(3) 0.4309(3) 0.1697(2) 0.0341(12) Uani 1 1 d . . . . .
C87 C -0.0751(4) 0.4185(4) 0.1535(3) 0.0455(16) Uani 1 1 d . . . . .
H87 H -0.0630 0.3754 0.1464 0.055 Uiso 1 1 calc R . . . .
C88 C -0.1476(3) 0.4672(4) 0.1476(3) 0.0452(16) Uani 1 1 d . . . . .
C89 C -0.1639(3) 0.5274(4) 0.1603(2) 0.0418(15) Uani 1 1 d . . . . .
H89 H -0.2135 0.5610 0.1563 0.050 Uiso 1 1 calc R . . . .
C90 C -0.1101(3) 0.5419(3) 0.1791(2) 0.0297(11) Uani 1 1 d . . . . .
C91 C -0.1346(3) 0.6062(3) 0.1959(2) 0.0297(11) Uani 1 1 d . . . . .
C92 C -0.2045(3) 0.6710(4) 0.1689(3) 0.0459(15) Uani 1 1 d . . . . .
H92A H -0.2414 0.6736 0.1945 0.069 Uiso 1 1 calc GR . . . .
H92B H -0.2208 0.6685 0.1340 0.069 Uiso 1 1 calc GR . . . .
H92C H -0.1973 0.7135 0.1606 0.069 Uiso 1 1 calc GR . . . .
C93 C -0.2072(4) 0.4538(5) 0.1275(3) 0.065(2) Uani 1 1 d . . . . .
H93A H -0.2085 0.4624 0.0870 0.097 Uiso 1 1 calc GR . . . .
H93B H -0.2542 0.4861 0.1354 0.097 Uiso 1 1 calc GR . . . .
H93C H -0.1972 0.4044 0.1472 0.097 Uiso 1 1 calc GR . . . .
C94 C 0.0576(3) 0.3769(3) 0.1753(2) 0.0352(12) Uani 1 1 d . . . . .
H94A H 0.0587 0.3356 0.1673 0.042 Uiso 1 1 calc R . . . .
H94B H 0.0801 0.3599 0.2145 0.042 Uiso 1 1 calc R . . . .
C95 C 0.0720(3) 0.4294(4) 0.0774(2) 0.0400(14) Uani 1 1 d . . . . .
H95A H 0.0192 0.4616 0.0721 0.048 Uiso 1 1 calc R . . . .
H95B H 0.0792 0.3881 0.0664 0.048 Uiso 1 1 calc R . . . .
C96 C 0.1102(3) 0.4688(3) 0.0402(2) 0.0354(12) Uani 1 1 d . . . . .
H96A H 0.1576 0.4339 0.0341 0.042 Uiso 1 1 calc R . . . .
H96B H 0.0803 0.4984 0.0032 0.042 Uiso 1 1 calc R . . . .
C97 C 0.1785(4) 0.3512(3) 0.1490(3) 0.0455(15) Uani 1 1 d . U . . .
H97A H 0.1945 0.3372 0.1894 0.055 Uiso 1 1 calc R . . . .
H97B H 0.2073 0.3740 0.1278 0.055 Uiso 1 1 calc R . . . .
C98 C 0.1967(6) 0.2849(5) 0.1355(5) 0.098(4) Uani 1 1 d . U . . .
H98A H 0.1795 0.2552 0.1639 0.118 Uiso 1 1 calc R . . . .
H98B H 0.1695 0.2986 0.0987 0.118 Uiso 1 1 calc R . . . .
C102 C 0.0643(2) 0.6369(2) 0.16746(17) 0.0185(8) Uani 1 1 d . . . . .
C103 C 0.2370(2) 0.6272(3) 0.13983(17) 0.0193(8) Uani 1 1 d . . . . .
C104 C 0.1986(2) 0.4712(2) 0.23456(18) 0.0198(8) Uani 1 1 d . . . . .
C105 C 0.2058(2) 0.6041(3) 0.28980(18) 0.0209(9) Uani 1 1 d . . . . .
C106 C 0.1245(3) 0.4222(3) 0.41233(18) 0.0223(9) Uani 1 1 d . . . . .
O45 O 0.0404(6) 0.8439(5) -0.2217(4) 0.132(3) Uani 1 1 d D U . . .
O46 O -0.0236(6) 0.7860(6) -0.2155(4) 0.135(3) Uani 1 1 d D U . . .
O47 O 0.0964(6) 0.7350(6) -0.2163(6) 0.164(5) Uani 1 1 d D U . . .
N20 N 0.0375(6) 0.7859(6) -0.2192(4) 0.106(3) Uani 1 1 d D U . . .
O100 O 0.5505(3) 0.4485(4) 0.4082(3) 0.087(2) Uani 1 1 d . . . . .
H100 H 0.5060 0.4715 0.3960 0.131 Uiso 1 1 calc GR . . . .
C100 C 0.5903(5) 0.4687(8) 0.3665(4) 0.130(6) Uani 1 1 d . . . . .
H10C H 0.5841 0.4556 0.3341 0.195 Uiso 1 1 calc GR . . . .
H10D H 0.6419 0.4443 0.3814 0.195 Uiso 1 1 calc GR . . . .
H10E H 0.5727 0.5203 0.3548 0.195 Uiso 1 1 calc GR . . . .
O101 O -0.0979(4) 0.6907(4) 0.0107(3) 0.091(2) Uani 1 1 d . . . . .
H101 H -0.0953 0.7194 0.0246 0.137 Uiso 1 1 calc GR . . . .
C101 C -0.0788(8) 0.6273(5) 0.0517(3) 0.113(5) Uani 1 1 d . . . . .
H10F H -0.1114 0.6080 0.0462 0.170 Uiso 1 1 calc GR . . . .
H10G H -0.0825 0.6341 0.0884 0.170 Uiso 1 1 calc GR . . . .
H10H H -0.0287 0.5941 0.0501 0.170 Uiso 1 1 calc GR . . . .
O102 O 0.4096(3) 0.5345(3) 0.36318(18) 0.0537(12) Uani 1 1 d . . . . .
H10I H 0.3969 0.5605 0.3279 0.081 Uiso 1 1 d G . . . .
H10J H 0.4017 0.5618 0.3834 0.081 Uiso 1 1 d G . . . .


_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
Eu1 Eu6 3.8968(3) . ?
Eu1 O1 2.288(3) . ?
Eu1 O3 2.431(3) . ?
Eu1 O4 2.426(3) . ?
Eu1 O29 2.431(3) . ?
Eu1 O30 2.623(3) . ?
Eu1 O38 2.357(3) . ?
Eu1 O40 3.038(3) . ?
Eu1 O44 2.320(3) . ?
Eu1 N2 2.672(4) . ?
Eu2 O2 2.440(3) . ?
Eu2 O5 2.246(4) . ?
Eu2 O7 2.335(3) . ?
Eu2 O8 2.441(3) . ?
Eu2 O30 2.430(3) . ?
Eu2 O31 2.569(3) . ?
Eu2 O32 2.579(3) . ?
Eu2 O34 2.505(3) . ?
Eu2 N4 2.661(4) . ?
Eu3 O6 2.444(3) . ?
Eu3 O9 2.296(3) . ?
Eu3 O11 2.422(3) . ?
Eu3 O12 2.413(3) . ?
Eu3 O32 2.542(3) . ?
Eu3 O33 2.529(3) . ?
Eu3 O38 2.424(3) . ?
Eu3 O39 2.446(3) . ?
Eu3 N6 2.726(4) . ?
Eu4 O10 2.427(3) . ?
Eu4 O13 2.292(3) . ?
Eu4 O15 2.433(3) . ?
Eu4 O16 2.368(4) . ?
Eu4 O33 2.571(3) . ?
Eu4 O34 2.519(3) . ?
Eu4 O35 2.552(3) . ?
Eu4 O36 2.457(3) . ?
Eu4 N8 2.629(4) . ?
Eu5 O17 2.290(3) . ?
Eu5 O19 2.386(3) . ?
Eu5 O20 2.468(3) . ?
Eu5 O36 2.494(3) . ?
Eu5 O37 2.568(3) . ?
Eu5 O40 2.456(3) . ?
Eu5 O41 2.564(3) . ?
Eu5 O42 2.441(3) . ?
Eu5 N10 2.657(4) . ?
Eu6 O21 2.312(3) . ?
Eu6 O25 2.373(3) . ?
Eu6 O29 2.348(3) . ?
Eu6 O37 2.352(3) . ?
Eu6 O41 2.362(3) . ?
Eu6 O44 2.392(3) . ?
Eu6 H44 2.73(5) . ?
Eu6 N11 2.614(4) . ?
Eu6 N13 2.548(4) . ?
Zn1 O25 2.026(3) . ?
Zn1 O27 2.037(3) . ?
Zn1 O31 2.083(3) . ?
Zn1 O35 2.000(3) . ?
Zn1 N14 2.192(4) . ?
Zn2 O21 2.029(3) . ?
Zn2 O23 2.073(3) . ?
Zn2 O24 2.004(3) . ?
Zn2 O43 1.985(3) . ?
Zn2 N12 2.162(4) . ?
O1 C1 1.325(6) . ?
O2 N1 1.339(5) . ?
O3 H3 0.8400 . ?
O3 C12 1.435(6) . ?
O4 H4 0.8400 . ?
O4 C14 1.433(6) . ?
O5 C15 1.337(6) . ?
O6 N3 1.351(5) . ?
O7 H7 0.8400 . ?
O7 C26 1.424(6) . ?
O8 H8 0.8400 . ?
O8 C28 1.434(6) . ?
O9 C29 1.333(5) . ?
O10 N5 1.341(5) . ?
O11 C40 1.449(6) . ?
O12 H12 0.8400 . ?
O12 C42 1.438(6) . ?
O13 C43 1.329(6) . ?
O14 H14 0.8400 . ?
O14 N7 1.327(5) . ?
O15 C54 1.434(6) . ?
O16 C56 1.417(6) . ?
O17 C57 1.330(6) . ?
O18 H18 0.8400 . ?
O18 N9 1.335(6) . ?
O19 H19 0.8400 . ?
O19 C68 1.409(6) . ?
O20 H20 0.8400 . ?
O20 C70 1.426(7) . ?
O21 C71 1.359(5) . ?
O22 H22 0.8400 . ?
O22 N11 1.407(6) . ?
O23 H23 0.8400 . ?
O23 C82 1.427(6) . ?
O24 C84 1.425(6) . ?
O25 C85 1.358(5) . ?
O26 H26 0.8400 . ?
O26 N13 1.404(5) . ?
O27 C96 1.423(6) . ?
O28 H28 0.8400 . ?
O28 C98 1.267(12) . ?
O29 C102 1.292(5) . ?
O30 C102 1.284(6) . ?
O31 C102 1.285(5) . ?
O32 C103 1.279(6) . ?
O33 C103 1.289(5) . ?
O34 C103 1.281(5) . ?
O35 C104 1.281(5) . ?
O36 C104 1.280(5) . ?
O37 C104 1.293(5) . ?
O38 C105 1.317(6) . ?
O39 C105 1.265(5) . ?
O40 C105 1.280(5) . ?
O41 C106 1.293(6) . ?
O42 C106 1.281(6) . ?
O43 C106 1.263(5) . ?
O44 H44 0.894(10) . ?
N1 H1 0.84(2) . ?
N1 C7 1.286(7) . ?
N2 C10 1.479(7) . ?
N2 C11 1.493(6) . ?
N2 C13 1.474(7) . ?
N3 H3A 0.836(19) . ?
N3 C21 1.293(6) . ?
N4 C24 1.489(7) . ?
N4 C25 1.487(7) . ?
N4 C27 1.482(6) . ?
N5 H5 0.853(19) . ?
N5 C35 1.302(6) . ?
N6 C38 1.492(7) . ?
N6 C39 1.473(6) . ?
N6 C41 1.492(7) . ?
N7 H7A 0.831(19) . ?
N7 C49 1.297(6) . ?
N8 C52 1.492(7) . ?
N8 C53 1.490(7) . ?
N8 C55 1.490(7) . ?
N9 H9 0.835(19) . ?
N9 C63 1.286(7) . ?
N10 C66 1.495(7) . ?
N10 C67 1.488(7) . ?
N10 C69 1.495(7) . ?
N11 C77 1.305(6) . ?
N12 C80 1.489(6) . ?
N12 C81 1.487(6) . ?
N12 C83 1.475(6) . ?
N13 C91 1.288(6) . ?
N14 C94 1.489(6) . ?
N14 C95 1.478(7) . ?
N14 C97 1.475(8) . ?
C1 C2 1.421(7) . ?
C1 C6 1.429(7) . ?
C2 C3 1.385(8) . ?
C2 C10 1.500(7) . ?
C3 H3B 0.9500 . ?
C3 C4 1.400(9) . ?
C4 C5 1.384(9) . ?
C4 C9 1.513(9) . ?
C5 H5A 0.9500 . ?
C5 C6 1.405(8) . ?
C6 C7 1.462(8) . ?
C7 C8 1.502(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.469(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.408(7) . ?
C15 C20 1.409(8) . ?
C16 C17 1.389(7) . ?
C16 C24 1.502(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(9) . ?
C18 C19 1.377(8) . ?
C18 C23 1.523(8) . ?
C19 H19A 0.9500 . ?
C19 C20 1.412(7) . ?
C20 C21 1.473(7) . ?
C21 C22 1.501(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.398(7) . ?
C29 C34 1.425(8) . ?
C30 C31 1.377(7) . ?
C30 C38 1.505(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(10) . ?
C32 C33 1.379(9) . ?
C32 C37 1.514(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(7) . ?
C34 C35 1.480(8) . ?
C35 C36 1.479(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.502(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.512(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.402(7) . ?
C43 C48 1.426(7) . ?
C44 C45 1.400(7) . ?
C44 C52 1.503(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.401(8) . ?
C46 C47 1.377(8) . ?
C46 C51 1.512(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(6) . ?
C48 C49 1.460(7) . ?
C49 C50 1.512(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.509(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.416(8) . ?
C57 C62 1.431(8) . ?
C58 C59 1.393(8) . ?
C58 C66 1.501(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.412(11) . ?
C60 C61 1.370(11) . ?
C60 C65 1.514(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(8) . ?
C62 C63 1.453(9) . ?
C63 C64 1.491(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.525(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.488(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.409(7) . ?
C71 C76 1.402(7) . ?
C72 C73 1.401(7) . ?
C72 C80 1.493(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.395(8) . ?
C74 C75 1.386(8) . ?
C74 C79 1.524(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.410(7) . ?
C76 C77 1.488(7) . ?
C77 C78 1.487(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.535(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.531(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.415(8) . ?
C85 C90 1.396(7) . ?
C86 C87 1.405(7) . ?
C86 C94 1.482(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.383(9) . ?
C88 C89 1.367(9) . ?
C88 C93 1.524(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.420(7) . ?
C90 C91 1.485(8) . ?
C91 C92 1.494(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.528(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.498(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O45 N20 1.299(10) . ?
O46 N20 1.265(10) . ?
O47 N20 1.226(10) . ?
O100 H100 0.8400 . ?
O100 C100 1.405(12) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
O101 H101 0.8400 . ?
O101 C101 1.354(10) . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
O102 H10I 0.8694 . ?
O102 H10J 0.8695 . ?

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 Eu1 Eu6 93.68(9) . . ?
O1 Eu1 O3 136.93(11) . . ?
O1 Eu1 O4 84.75(12) . . ?
O1 Eu1 O29 82.98(11) . . ?
O1 Eu1 O30 67.82(10) . . ?
O1 Eu1 O38 135.27(11) . . ?
O1 Eu1 O40 153.98(10) . . ?
O1 Eu1 O44 91.05(12) . . ?
O1 Eu1 N2 71.91(12) . . ?
O3 Eu1 Eu6 105.81(9) . . ?
O3 Eu1 O30 149.50(11) . . ?
O3 Eu1 O40 66.11(10) . . ?
O3 Eu1 N2 65.06(12) . . ?
O4 Eu1 Eu6 171.92(8) . . ?
O4 Eu1 O3 80.46(12) . . ?
O4 Eu1 O29 137.29(10) . . ?
O4 Eu1 O30 86.06(10) . . ?
O4 Eu1 O40 115.51(10) . . ?
O4 Eu1 N2 66.96(12) . . ?
O29 Eu1 Eu6 34.67(7) . . ?
O29 Eu1 O3 133.00(11) . . ?
O29 Eu1 O30 51.47(10) . . ?
O29 Eu1 O40 71.06(10) . . ?
O29 Eu1 N2 143.77(12) . . ?
O30 Eu1 Eu6 86.00(7) . . ?
O30 Eu1 O40 96.11(9) . . ?
O30 Eu1 N2 133.05(11) . . ?
O38 Eu1 Eu6 101.56(8) . . ?
O38 Eu1 O3 78.45(11) . . ?
O38 Eu1 O4 74.40(11) . . ?
O38 Eu1 O29 86.29(11) . . ?
O38 Eu1 O30 71.59(10) . . ?
O38 Eu1 O40 46.79(10) . . ?
O38 Eu1 N2 129.90(12) . . ?
O40 Eu1 Eu6 63.89(6) . . ?
O44 Eu1 Eu6 34.80(8) . . ?
O44 Eu1 O3 84.60(11) . . ?
O44 Eu1 O4 152.94(11) . . ?
O44 Eu1 O29 68.09(10) . . ?
O44 Eu1 O30 117.03(10) . . ?
O44 Eu1 O38 124.41(11) . . ?
O44 Eu1 O40 77.90(10) . . ?
O44 Eu1 N2 86.30(12) . . ?
N2 Eu1 Eu6 120.10(9) . . ?
N2 Eu1 O40 129.70(11) . . ?
O2 Eu2 O8 138.14(11) . . ?
O2 Eu2 O31 72.67(11) . . ?
O2 Eu2 O32 137.94(11) . . ?
O2 Eu2 O34 143.93(12) . . ?
O2 Eu2 N4 74.04(12) . . ?
O5 Eu2 O2 80.07(13) . . ?
O5 Eu2 O7 139.97(12) . . ?
O5 Eu2 O8 83.67(13) . . ?
O5 Eu2 O30 81.77(11) . . ?
O5 Eu2 O31 131.26(11) . . ?
O5 Eu2 O32 75.85(11) . . ?
O5 Eu2 O34 127.19(11) . . ?
O5 Eu2 N4 75.80(13) . . ?
O7 Eu2 O2 78.97(13) . . ?
O7 Eu2 O8 89.73(13) . . ?
O7 Eu2 O30 123.94(12) . . ?
O7 Eu2 O31 72.75(11) . . ?
O7 Eu2 O32 138.99(12) . . ?
O7 Eu2 O34 88.07(12) . . ?
O7 Eu2 N4 65.81(13) . . ?
O8 Eu2 O31 141.75(12) . . ?
O8 Eu2 O32 72.49(10) . . ?
O8 Eu2 O34 74.41(11) . . ?
O8 Eu2 N4 64.63(12) . . ?
O30 Eu2 O2 74.43(10) . . ?
O30 Eu2 O8 140.52(11) . . ?
O30 Eu2 O31 52.57(10) . . ?
O30 Eu2 O32 68.43(10) . . ?
O30 Eu2 O34 85.77(10) . . ?
O30 Eu2 N4 143.85(12) . . ?
O31 Eu2 O32 98.55(10) . . ?
O31 Eu2 N4 130.58(12) . . ?
O32 Eu2 N4 130.39(12) . . ?
O34 Eu2 O31 71.35(10) . . ?
O34 Eu2 O32 51.97(10) . . ?
O34 Eu2 N4 130.38(12) . . ?
O6 Eu3 O32 75.87(11) . . ?
O6 Eu3 O33 127.73(10) . . ?
O6 Eu3 O39 130.85(11) . . ?
O6 Eu3 N6 79.08(12) . . ?
O9 Eu3 O6 150.02(12) . . ?
O9 Eu3 O11 85.17(12) . . ?
O9 Eu3 O12 94.02(13) . . ?
O9 Eu3 O32 121.85(11) . . ?
O9 Eu3 O33 74.90(11) . . ?
O9 Eu3 O38 123.76(11) . . ?
O9 Eu3 O39 70.23(11) . . ?
O9 Eu3 N6 71.16(13) . . ?
O11 Eu3 O6 78.90(12) . . ?
O11 Eu3 O32 69.58(11) . . ?
O11 Eu3 O33 84.31(11) . . ?
O11 Eu3 O38 144.50(11) . . ?
O11 Eu3 O39 149.71(12) . . ?
O11 Eu3 N6 64.88(12) . . ?
O12 Eu3 O6 75.80(12) . . ?
O12 Eu3 O11 126.23(12) . . ?
O12 Eu3 O32 143.26(12) . . ?
O12 Eu3 O33 147.12(11) . . ?
O12 Eu3 O38 76.20(11) . . ?
O12 Eu3 O39 74.47(12) . . ?
O12 Eu3 N6 64.19(12) . . ?
O32 Eu3 N6 131.20(11) . . ?
O33 Eu3 O32 51.90(10) . . ?
O33 Eu3 N6 135.32(12) . . ?
O38 Eu3 O6 81.73(11) . . ?
O38 Eu3 O32 77.00(10) . . ?
O38 Eu3 O33 84.43(10) . . ?
O38 Eu3 O39 53.67(10) . . ?
O38 Eu3 N6 139.06(12) . . ?
O39 Eu3 O32 108.25(10) . . ?
O39 Eu3 O33 72.65(10) . . ?
O39 Eu3 N6 119.80(11) . . ?
O10 Eu4 O15 152.04(12) . . ?
O10 Eu4 O33 74.82(11) . . ?
O10 Eu4 O34 125.93(11) . . ?
O10 Eu4 O35 130.35(10) . . ?
O10 Eu4 O36 80.52(11) . . ?
O10 Eu4 N8 88.46(13) . . ?
O13 Eu4 O10 78.12(12) . . ?
O13 Eu4 O15 85.40(12) . . ?
O13 Eu4 O16 129.39(12) . . ?
O13 Eu4 O33 75.87(11) . . ?
O13 Eu4 O34 81.74(11) . . ?
O13 Eu4 O35 150.34(11) . . ?
O13 Eu4 O36 146.21(11) . . ?
O13 Eu4 N8 69.35(13) . . ?
O15 Eu4 O33 122.90(11) . . ?
O15 Eu4 O34 72.74(11) . . ?
O15 Eu4 O35 71.18(10) . . ?
O15 Eu4 O36 123.41(11) . . ?
O15 Eu4 N8 64.46(13) . . ?
O16 Eu4 O10 75.53(12) . . ?
O16 Eu4 O15 98.70(13) . . ?
O16 Eu4 O33 134.61(11) . . ?
O16 Eu4 O34 147.77(11) . . ?
O16 Eu4 O35 73.62(11) . . ?
O16 Eu4 O36 68.38(11) . . ?
O16 Eu4 N8 67.53(12) . . ?
O33 Eu4 N8 143.85(11) . . ?
O34 Eu4 O33 51.65(10) . . ?
O34 Eu4 O35 74.22(10) . . ?
O34 Eu4 N8 129.29(12) . . ?
O35 Eu4 O33 101.41(10) . . ?
O35 Eu4 N8 113.61(12) . . ?
O36 Eu4 O33 73.44(10) . . ?
O36 Eu4 O34 90.08(10) . . ?
O36 Eu4 O35 52.23(9) . . ?
O36 Eu4 N8 135.91(12) . . ?
O17 Eu5 O19 140.11(12) . . ?
O17 Eu5 O20 80.34(12) . . ?
O17 Eu5 O36 132.50(11) . . ?
O17 Eu5 O37 151.03(11) . . ?
O17 Eu5 O40 77.97(11) . . ?
O17 Eu5 O41 92.07(11) . . ?
O17 Eu5 O42 84.23(12) . . ?
O17 Eu5 N10 74.09(14) . . ?
O19 Eu5 O20 82.05(13) . . ?
O19 Eu5 O36 70.99(11) . . ?
O19 Eu5 O37 67.74(11) . . ?
O19 Eu5 O40 139.95(11) . . ?
O19 Eu5 O41 110.81(11) . . ?
O19 Eu5 O42 85.32(12) . . ?
O19 Eu5 N10 66.05(13) . . ?
O20 Eu5 O36 68.70(10) . . ?
O20 Eu5 O37 118.83(10) . . ?
O20 Eu5 O41 166.10(12) . . ?
O20 Eu5 N10 65.67(12) . . ?
O36 Eu5 O37 51.79(9) . . ?
O36 Eu5 O41 109.61(10) . . ?
O36 Eu5 N10 119.97(12) . . ?
O37 Eu5 N10 132.22(13) . . ?
O40 Eu5 O20 97.49(11) . . ?
O40 Eu5 O36 71.67(10) . . ?
O40 Eu5 O37 78.07(10) . . ?
O40 Eu5 O41 69.38(10) . . ?
O40 Eu5 N10 149.31(13) . . ?
O41 Eu5 O37 64.25(9) . . ?
O41 Eu5 N10 123.60(12) . . ?
O42 Eu5 O20 137.81(11) . . ?
O42 Eu5 O36 142.30(11) . . ?
O42 Eu5 O37 92.54(11) . . ?
O42 Eu5 O40 117.30(11) . . ?
O42 Eu5 O41 51.66(11) . . ?
O42 Eu5 N10 72.39(12) . . ?
Eu1 Eu6 H44 48.7(8) . . ?
O21 Eu6 Eu1 121.49(8) . . ?
O21 Eu6 O25 112.27(11) . . ?
O21 Eu6 O29 152.00(12) . . ?
O21 Eu6 O37 131.80(12) . . ?
O21 Eu6 O41 79.28(11) . . ?
O21 Eu6 O44 87.89(11) . . ?
O21 Eu6 H44 74.9(9) . . ?
O21 Eu6 N11 67.29(12) . . ?
O21 Eu6 N13 76.42(12) . . ?
O25 Eu6 Eu1 109.60(8) . . ?
O25 Eu6 O44 130.70(11) . . ?
O25 Eu6 H44 148.1(7) . . ?
O25 Eu6 N11 74.82(13) . . ?
O25 Eu6 N13 69.71(12) . . ?
O29 Eu6 Eu1 36.07(7) . . ?
O29 Eu6 O25 76.14(11) . . ?
O29 Eu6 O37 75.03(11) . . ?
O29 Eu6 O41 108.31(11) . . ?
O29 Eu6 O44 68.31(10) . . ?
O29 Eu6 H44 84.7(8) . . ?
O29 Eu6 N11 139.23(12) . . ?
O29 Eu6 N13 82.31(12) . . ?
O37 Eu6 Eu1 93.84(8) . . ?
O37 Eu6 O25 80.09(11) . . ?
O37 Eu6 O41 70.74(11) . . ?
O37 Eu6 O44 120.01(11) . . ?
O37 Eu6 H44 119.5(11) . . ?
O37 Eu6 N11 72.29(12) . . ?
O37 Eu6 N13 145.80(11) . . ?
O41 Eu6 Eu1 86.45(8) . . ?
O41 Eu6 O25 147.67(12) . . ?
O41 Eu6 O44 77.78(11) . . ?
O41 Eu6 H44 62.8(9) . . ?
O41 Eu6 N11 83.12(12) . . ?
O41 Eu6 N13 142.01(12) . . ?
O44 Eu6 Eu1 33.62(7) . . ?
O44 Eu6 H44 18.6(6) . . ?
O44 Eu6 N11 151.15(11) . . ?
O44 Eu6 N13 72.60(12) . . ?
N11 Eu6 Eu1 164.80(9) . . ?
N11 Eu6 H44 133.0(6) . . ?
N13 Eu6 Eu1 81.94(9) . . ?
N13 Eu6 H44 82.8(10) . . ?
N13 Eu6 N11 112.99(13) . . ?
O25 Zn1 O27 148.68(13) . . ?
O25 Zn1 O31 95.08(13) . . ?
O25 Zn1 N14 89.81(14) . . ?
O27 Zn1 O31 88.43(13) . . ?
O27 Zn1 N14 79.77(15) . . ?
O31 Zn1 N14 164.28(15) . . ?
O35 Zn1 O25 113.07(13) . . ?
O35 Zn1 O27 98.13(13) . . ?
O35 Zn1 O31 87.93(13) . . ?
O35 Zn1 N14 103.90(16) . . ?
O21 Zn2 O23 130.52(14) . . ?
O21 Zn2 N12 88.73(14) . . ?
O23 Zn2 N12 80.79(14) . . ?
O24 Zn2 O21 107.68(14) . . ?
O24 Zn2 O23 119.06(13) . . ?
O24 Zn2 N12 84.52(15) . . ?
O43 Zn2 O21 94.56(13) . . ?
O43 Zn2 O23 85.75(13) . . ?
O43 Zn2 O24 108.54(14) . . ?
O43 Zn2 N12 164.71(15) . . ?
C1 O1 Eu1 145.7(3) . . ?
N1 O2 Eu2 118.6(3) . . ?
Eu1 O3 H3 124.7 . . ?
C12 O3 Eu1 125.3(3) . . ?
C12 O3 H3 109.5 . . ?
Eu1 O4 H4 113.5 . . ?
C14 O4 Eu1 120.3(3) . . ?
C14 O4 H4 109.5 . . ?
C15 O5 Eu2 135.7(3) . . ?
N3 O6 Eu3 117.9(3) . . ?
Eu2 O7 H7 122.9 . . ?
C26 O7 Eu2 127.4(3) . . ?
C26 O7 H7 109.5 . . ?
Eu2 O8 H8 123.3 . . ?
C28 O8 Eu2 124.5(3) . . ?
C28 O8 H8 109.5 . . ?
C29 O9 Eu3 136.3(3) . . ?
N5 O10 Eu4 115.5(3) . . ?
C40 O11 Eu3 124.7(3) . . ?
Eu3 O12 H12 121.4 . . ?
C42 O12 Eu3 127.7(3) . . ?
C42 O12 H12 109.5 . . ?
C43 O13 Eu4 141.3(3) . . ?
N7 O14 H14 109.5 . . ?
C54 O15 Eu4 126.5(3) . . ?
C56 O16 Eu4 123.0(3) . . ?
C57 O17 Eu5 139.2(3) . . ?
N9 O18 H18 109.5 . . ?
Eu5 O19 H19 111.0 . . ?
C68 O19 Eu5 123.8(3) . . ?
C68 O19 H19 109.5 . . ?
Eu5 O20 H20 121.6 . . ?
C70 O20 Eu5 122.4(3) . . ?
C70 O20 H20 109.5 . . ?
Zn2 O21 Eu6 120.57(14) . . ?
C71 O21 Eu6 122.0(3) . . ?
C71 O21 Zn2 117.4(3) . . ?
N11 O22 H22 109.5 . . ?
Zn2 O23 H23 108.9 . . ?
C82 O23 Zn2 114.3(3) . . ?
C82 O23 H23 109.5 . . ?
C84 O24 Zn2 111.4(3) . . ?
Zn1 O25 Eu6 118.34(13) . . ?
C85 O25 Eu6 123.8(3) . . ?
C85 O25 Zn1 117.7(3) . . ?
N13 O26 H26 109.5 . . ?
C96 O27 Zn1 115.1(3) . . ?
C98 O28 H28 109.5 . . ?
Eu6 O29 Eu1 109.26(11) . . ?
C102 O29 Eu1 99.8(3) . . ?
C102 O29 Eu6 149.7(3) . . ?
Eu2 O30 Eu1 170.52(14) . . ?
C102 O30 Eu1 91.0(2) . . ?
C102 O30 Eu2 97.0(2) . . ?
Zn1 O31 Eu2 139.89(14) . . ?
C102 O31 Eu2 90.5(3) . . ?
C102 O31 Zn1 124.2(3) . . ?
Eu3 O32 Eu2 160.94(14) . . ?
C103 O32 Eu2 91.6(2) . . ?
C103 O32 Eu3 93.6(2) . . ?
Eu3 O33 Eu4 163.72(14) . . ?
C103 O33 Eu3 93.9(3) . . ?
C103 O33 Eu4 93.2(3) . . ?
Eu2 O34 Eu4 164.15(14) . . ?
C103 O34 Eu2 95.0(3) . . ?
C103 O34 Eu4 95.8(3) . . ?
Zn1 O35 Eu4 142.56(15) . . ?
C104 O35 Eu4 91.8(2) . . ?
C104 O35 Zn1 121.7(3) . . ?
Eu4 O36 Eu5 153.48(14) . . ?
C104 O36 Eu4 96.2(2) . . ?
C104 O36 Eu5 95.9(2) . . ?
Eu6 O37 Eu5 111.47(11) . . ?
C104 O37 Eu5 92.2(2) . . ?
C104 O37 Eu6 137.5(3) . . ?
Eu1 O38 Eu3 152.37(15) . . ?
C105 O38 Eu1 112.9(3) . . ?
C105 O38 Eu3 94.4(3) . . ?
C105 O39 Eu3 94.8(3) . . ?
Eu5 O40 Eu1 148.21(13) . . ?
C105 O40 Eu1 81.4(3) . . ?
C105 O40 Eu5 121.0(3) . . ?
Eu6 O41 Eu5 111.25(11) . . ?
C106 O41 Eu5 92.6(3) . . ?
C106 O41 Eu6 129.0(3) . . ?
C106 O42 Eu5 98.7(3) . . ?
C106 O43 Zn2 123.2(3) . . ?
Eu1 O44 Eu6 111.58(12) . . ?
Eu1 O44 H44 125(3) . . ?
Eu6 O44 H44 103(3) . . ?
O2 N1 H1 117(4) . . ?
C7 N1 O2 125.8(4) . . ?
C7 N1 H1 118(4) . . ?
C10 N2 Eu1 111.7(3) . . ?
C10 N2 C11 105.2(4) . . ?
C11 N2 Eu1 106.5(3) . . ?
C13 N2 Eu1 110.2(3) . . ?
C13 N2 C10 110.7(4) . . ?
C13 N2 C11 112.4(4) . . ?
O6 N3 H3A 123(4) . . ?
C21 N3 O6 125.8(4) . . ?
C21 N3 H3A 111(4) . . ?
C24 N4 Eu2 109.6(3) . . ?
C25 N4 Eu2 106.0(3) . . ?
C25 N4 C24 108.5(4) . . ?
C27 N4 Eu2 112.5(3) . . ?
C27 N4 C24 111.0(4) . . ?
C27 N4 C25 109.0(4) . . ?
O10 N5 H5 117(4) . . ?
C35 N5 O10 125.5(4) . . ?
C35 N5 H5 117(4) . . ?
C38 N6 Eu3 113.7(3) . . ?
C39 N6 Eu3 110.2(3) . . ?
C39 N6 C38 110.8(4) . . ?
C39 N6 C41 109.2(4) . . ?
C41 N6 Eu3 104.9(3) . . ?
C41 N6 C38 107.8(4) . . ?
O14 N7 H7A 122(4) . . ?
C49 N7 O14 125.5(4) . . ?
C49 N7 H7A 112(4) . . ?
C52 N8 Eu4 110.4(3) . . ?
C53 N8 Eu4 109.8(3) . . ?
C53 N8 C52 109.3(4) . . ?
C53 N8 C55 109.8(4) . . ?
C55 N8 Eu4 107.3(3) . . ?
C55 N8 C52 110.3(4) . . ?
O18 N9 H9 121(4) . . ?
C63 N9 O18 125.1(5) . . ?
C63 N9 H9 112(4) . . ?
C66 N10 Eu5 110.9(3) . . ?
C67 N10 Eu5 103.8(3) . . ?
C67 N10 C66 107.6(4) . . ?
C67 N10 C69 109.6(5) . . ?
C69 N10 Eu5 112.8(3) . . ?
C69 N10 C66 111.7(5) . . ?
O22 N11 Eu6 120.7(3) . . ?
C77 N11 Eu6 128.4(4) . . ?
C77 N11 O22 110.7(4) . . ?
C80 N12 Zn2 113.1(3) . . ?
C81 N12 Zn2 107.3(3) . . ?
C81 N12 C80 110.4(4) . . ?
C83 N12 Zn2 103.5(3) . . ?
C83 N12 C80 111.3(4) . . ?
C83 N12 C81 111.0(4) . . ?
O26 N13 Eu6 113.0(3) . . ?
C91 N13 Eu6 133.7(4) . . ?
C91 N13 O26 112.5(4) . . ?
C94 N14 Zn1 112.4(3) . . ?
C95 N14 Zn1 100.8(3) . . ?
C95 N14 C94 112.0(4) . . ?
C97 N14 Zn1 108.5(3) . . ?
C97 N14 C94 110.2(5) . . ?
C97 N14 C95 112.6(4) . . ?
O1 C1 C2 120.5(4) . . ?
O1 C1 C6 121.1(5) . . ?
C2 C1 C6 118.3(5) . . ?
C1 C2 C10 120.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C10 119.7(5) . . ?
C2 C3 H3B 118.9 . . ?
C2 C3 C4 122.3(6) . . ?
C4 C3 H3B 118.9 . . ?
C3 C4 C9 120.3(6) . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C9 122.2(6) . . ?
C4 C5 H5A 118.6 . . ?
C4 C5 C6 122.8(6) . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C7 122.2(5) . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 C7 118.8(5) . . ?
N1 C7 C6 119.1(5) . . ?
N1 C7 C8 118.5(5) . . ?
C6 C7 C8 122.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C2 116.8(4) . . ?
N2 C10 H10A 108.1 . . ?
N2 C10 H10B 108.1 . . ?
C2 C10 H10A 108.1 . . ?
C2 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 N2 113.4(4) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O3 C12 C11 108.5(4) . . ?
O3 C12 H12A 110.0 . . ?
O3 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.8(4) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O4 C14 C13 107.9(4) . . ?
O4 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 119.7(5) . . ?
O5 C15 C20 121.2(5) . . ?
C16 C15 C20 119.1(5) . . ?
C15 C16 C24 119.6(5) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 C24 120.5(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C23 121.2(6) . . ?
C19 C18 C17 117.9(5) . . ?
C19 C18 C23 120.8(6) . . ?
C18 C19 H19A 118.7 . . ?
C18 C19 C20 122.5(5) . . ?
C20 C19 H19A 118.7 . . ?
C15 C20 C19 118.5(5) . . ?
C15 C20 C21 122.3(5) . . ?
C19 C20 C21 119.2(5) . . ?
N3 C21 C20 117.8(5) . . ?
N3 C21 C22 119.9(5) . . ?
C20 C21 C22 122.3(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C16 115.8(4) . . ?
N4 C24 H24A 108.3 . . ?
N4 C24 H24B 108.3 . . ?
C16 C24 H24A 108.3 . . ?
C16 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
N4 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
N4 C25 C26 111.6(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
O7 C26 C25 108.3(4) . . ?
O7 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N4 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
N4 C27 C28 112.9(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
O8 C28 C27 106.3(4) . . ?
O8 C28 H28A 110.5 . . ?
O8 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O9 C29 C30 119.3(5) . . ?
O9 C29 C34 121.4(5) . . ?
C30 C29 C34 119.3(5) . . ?
C29 C30 C38 117.7(5) . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 C38 122.2(5) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C37 121.8(6) . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 C37 120.4(7) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.5(6) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C35 121.7(4) . . ?
C33 C34 C29 118.1(5) . . ?
C33 C34 C35 120.1(5) . . ?
N5 C35 C34 117.4(5) . . ?
N5 C35 C36 120.4(5) . . ?
C36 C35 C34 122.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C30 115.0(4) . . ?
N6 C38 H38A 108.5 . . ?
N6 C38 H38B 108.5 . . ?
C30 C38 H38A 108.5 . . ?
C30 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
N6 C39 H39A 109.0 . . ?
N6 C39 H39B 109.0 . . ?
N6 C39 C40 113.1(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O11 C40 C39 108.1(4) . . ?
O11 C40 H40A 110.1 . . ?
O11 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N6 C41 H41A 109.2 . . ?
N6 C41 H41B 109.2 . . ?
N6 C41 C42 112.3(5) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
O12 C42 C41 107.2(4) . . ?
O12 C42 H42A 110.3 . . ?
O12 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O13 C43 C44 120.3(4) . . ?
O13 C43 C48 121.0(5) . . ?
C44 C43 C48 118.6(4) . . ?
C43 C44 C52 123.4(4) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 C52 116.9(5) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C51 121.3(5) . . ?
C47 C46 C45 117.5(5) . . ?
C47 C46 C51 121.3(5) . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.4(5) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 C49 121.3(4) . . ?
C47 C48 C43 119.5(5) . . ?
C47 C48 C49 119.2(4) . . ?
N7 C49 C48 118.4(4) . . ?
N7 C49 C50 118.5(5) . . ?
C48 C49 C50 123.1(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C44 116.9(5) . . ?
N8 C52 H52A 108.1 . . ?
N8 C52 H52B 108.1 . . ?
C44 C52 H52A 108.1 . . ?
C44 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
N8 C53 H53A 109.3 . . ?
N8 C53 H53B 109.3 . . ?
N8 C53 C54 111.5(4) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
O15 C54 C53 108.2(4) . . ?
O15 C54 H54A 110.1 . . ?
O15 C54 H54B 110.1 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
N8 C55 H55A 109.4 . . ?
N8 C55 H55B 109.4 . . ?
N8 C55 C56 111.0(4) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O16 C56 C55 108.6(4) . . ?
O16 C56 H56A 110.0 . . ?
O16 C56 H56B 110.0 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
O17 C57 C58 119.6(5) . . ?
O17 C57 C62 121.0(5) . . ?
C58 C57 C62 119.3(5) . . ?
C57 C58 C66 120.8(5) . . ?
C59 C58 C57 118.8(6) . . ?
C59 C58 C66 120.4(6) . . ?
C58 C59 H59 118.6 . . ?
C58 C59 C60 122.7(7) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C65 120.6(7) . . ?
C61 C60 C59 118.0(6) . . ?
C61 C60 C65 121.4(8) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.2(7) . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C63 121.8(5) . . ?
C61 C62 C57 119.0(6) . . ?
C61 C62 C63 119.2(6) . . ?
N9 C63 C62 119.7(5) . . ?
N9 C63 C64 118.1(6) . . ?
C62 C63 C64 122.3(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 C58 113.8(5) . . ?
N10 C66 H66A 108.8 . . ?
N10 C66 H66B 108.8 . . ?
C58 C66 H66A 108.8 . . ?
C58 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
N10 C67 H67A 109.3 . . ?
N10 C67 H67B 109.3 . . ?
N10 C67 C68 111.8(4) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
O19 C68 C67 111.4(4) . . ?
O19 C68 H68A 109.4 . . ?
O19 C68 H68B 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
N10 C69 H69A 108.8 . . ?
N10 C69 H69B 108.8 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 N10 114.0(5) . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
O20 C70 C69 110.7(5) . . ?
O20 C70 H70A 109.5 . . ?
O20 C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O21 C71 C72 118.1(4) . . ?
O21 C71 C76 121.4(4) . . ?
C76 C71 C72 120.5(4) . . ?
C71 C72 C80 119.6(4) . . ?
C73 C72 C71 118.9(5) . . ?
C73 C72 C80 121.5(5) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.7(5) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 C79 120.9(5) . . ?
C75 C74 C73 118.1(5) . . ?
C75 C74 C79 121.0(6) . . ?
C74 C75 H75 118.9 . . ?
C74 C75 C76 122.3(5) . . ?
C76 C75 H75 118.9 . . ?
C71 C76 C75 118.3(5) . . ?
C71 C76 C77 123.7(4) . . ?
C75 C76 C77 117.9(5) . . ?
N11 C77 C76 117.6(5) . . ?
N11 C77 C78 123.2(5) . . ?
C78 C77 C76 119.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C72 113.6(4) . . ?
N12 C80 H80A 108.8 . . ?
N12 C80 H80B 108.8 . . ?
C72 C80 H80A 108.8 . . ?
C72 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
N12 C81 H81A 109.7 . . ?
N12 C81 H81B 109.7 . . ?
N12 C81 C82 110.0(4) . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
O23 C82 C81 108.7(4) . . ?
O23 C82 H82A 109.9 . . ?
O23 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
N12 C83 H83A 109.6 . . ?
N12 C83 H83B 109.6 . . ?
N12 C83 C84 110.1(4) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
O24 C84 C83 112.0(4) . . ?
O24 C84 H84A 109.2 . . ?
O24 C84 H84B 109.2 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
O25 C85 C86 118.5(5) . . ?
O25 C85 C90 121.8(5) . . ?
C90 C85 C86 119.7(4) . . ?
C85 C86 C94 121.3(4) . . ?
C87 C86 C85 119.1(5) . . ?
C87 C86 C94 119.5(5) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 C86 121.8(6) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 C93 120.8(6) . . ?
C89 C88 C87 118.0(5) . . ?
C89 C88 C93 121.2(6) . . ?
C88 C89 H89 118.5 . . ?
C88 C89 C90 123.0(6) . . ?
C90 C89 H89 118.5 . . ?
C85 C90 C89 118.1(5) . . ?
C85 C90 C91 123.8(4) . . ?
C89 C90 C91 118.1(5) . . ?
N13 C91 C90 117.9(5) . . ?
N13 C91 C92 120.9(5) . . ?
C90 C91 C92 121.0(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N14 C94 H94A 109.0 . . ?
N14 C94 H94B 109.0 . . ?
C86 C94 N14 113.0(5) . . ?
C86 C94 H94A 109.0 . . ?
C86 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
N14 C95 H95A 109.6 . . ?
N14 C95 H95B 109.6 . . ?
N14 C95 C96 110.3(4) . . ?
H95A C95 H95B 108.1 . . ?
C96 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
O27 C96 C95 110.8(4) . . ?
O27 C96 H96A 109.5 . . ?
O27 C96 H96B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
N14 C97 H97A 108.2 . . ?
N14 C97 H97B 108.2 . . ?
N14 C97 C98 116.4(7) . . ?
H97A C97 H97B 107.3 . . ?
C98 C97 H97A 108.2 . . ?
C98 C97 H97B 108.2 . . ?
O28 C98 C97 115.5(9) . . ?
O28 C98 H98A 108.4 . . ?
O28 C98 H98B 108.4 . . ?
C97 C98 H98A 108.4 . . ?
C97 C98 H98B 108.4 . . ?
H98A C98 H98B 107.5 . . ?
O30 C102 O29 117.4(4) . . ?
O30 C102 O31 119.4(4) . . ?
O31 C102 O29 123.2(4) . . ?
O32 C103 O33 119.6(4) . . ?
O32 C103 O34 121.0(4) . . ?
O34 C103 O33 119.3(4) . . ?
O35 C104 O37 122.5(4) . . ?
O36 C104 O35 118.9(4) . . ?
O36 C104 O37 118.5(4) . . ?
O39 C105 O38 116.8(4) . . ?
O39 C105 O40 124.8(4) . . ?
O40 C105 O38 118.4(4) . . ?
O42 C106 O41 116.0(4) . . ?
O43 C106 O41 122.6(4) . . ?
O43 C106 O42 121.4(4) . . ?
O46 N20 O45 117.7(11) . . ?
O47 N20 O45 115.1(11) . . ?
O47 N20 O46 127.0(12) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
O100 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10F 109.5 . . ?
O101 C101 H10G 109.5 . . ?
O101 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10I O102 H10J 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O18 0.84 1.74 2.534(5) 157.9 .
O4 H4 O6 0.84 1.85 2.660(5) 160.8 .
O7 H7 O27 0.84 1.66 2.489(5) 166.9 .
O8 H8 O14 0.84 1.80 2.607(5) 160.3 .
O12 H12 O18 0.84 1.80 2.633(5) 175.2 .
O14 H14 O11 0.84 1.81 2.588(5) 152.9 .
O19 H19 O16 0.84 1.66 2.495(5) 176.0 .
O20 H20 O10 0.84 1.92 2.755(5) 173.0 .
O22 H22 O37 0.84 2.13 2.819(5) 138.8 .
O23 H23 O24 0.84 1.63 2.461(5) 171.4 2_566
O26 H26 O44 0.84 1.82 2.587(5) 150.3 .
N1 H1 O1 0.84(2) 1.89(4) 2.592(5) 141(6) .
N1 H1 O30 0.84(2) 2.15(5) 2.780(5) 132(5) .
N3 H3A O5 0.836(19) 1.81(3) 2.565(5) 149(6) .
N5 H5 O9 0.853(19) 1.86(4) 2.572(6) 139(5) .
N5 H5 O33 0.853(19) 2.19(5) 2.754(5) 124(5) .
N7 H7A O13 0.831(19) 1.79(3) 2.538(6) 148(6) .
N9 H9 O17 0.835(19) 1.86(4) 2.578(6) 143(6) .
O100 H100 O102 0.84 1.88 2.710(8) 171.1 .
O101 H101 O2 0.84 1.99 2.718(7) 145.1 .
O102 H10I O9 0.87 1.91 2.771(5) 171.9 .
O102 H10I O39 0.87 2.47 2.904(5) 111.4 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 C2 -16.3(9) . . . . ?
Eu1 O1 C1 C6 160.2(4) . . . . ?
Eu1 O3 C12 C11 20.7(6) . . . . ?
Eu1 O4 C14 C13 -45.9(5) . . . . ?
Eu1 O29 C102 O30 5.1(4) . . . . ?
Eu1 O29 C102 O31 -176.9(3) . . . . ?
Eu1 O30 C102 O29 -4.7(4) . . . . ?
Eu1 O30 C102 O31 177.2(3) . . . . ?
Eu1 O38 C105 O39 -170.4(3) . . . . ?
Eu1 O38 C105 O40 8.4(5) . . . . ?
Eu1 O40 C105 O38 -6.0(3) . . . . ?
Eu1 O40 C105 O39 172.6(4) . . . . ?
Eu1 N2 C10 C2 -70.6(5) . . . . ?
Eu1 N2 C11 C12 50.2(5) . . . . ?
Eu1 N2 C13 C14 -30.8(5) . . . . ?
Eu2 O2 N1 C7 151.7(5) . . . . ?
Eu2 O5 C15 C16 48.8(7) . . . . ?
Eu2 O5 C15 C20 -130.4(4) . . . . ?
Eu2 O7 C26 C25 -19.1(6) . . . . ?
Eu2 O8 C28 C27 -41.6(5) . . . . ?
Eu2 O30 C102 O29 170.2(3) . . . . ?
Eu2 O30 C102 O31 -7.9(4) . . . . ?
Eu2 O31 C102 O29 -170.6(4) . . . . ?
Eu2 O31 C102 O30 7.4(4) . . . . ?
Eu2 O32 C103 O33 -171.6(3) . . . . ?
Eu2 O32 C103 O34 6.7(4) . . . . ?
Eu2 O34 C103 O32 -7.0(4) . . . . ?
Eu2 O34 C103 O33 171.4(3) . . . . ?
Eu2 N4 C24 C16 67.2(4) . . . . ?
Eu2 N4 C25 C26 -49.1(4) . . . . ?
Eu2 N4 C27 C28 -35.8(5) . . . . ?
Eu3 O6 N3 C21 -127.7(4) . . . . ?
Eu3 O9 C29 C30 57.6(6) . . . . ?
Eu3 O9 C29 C34 -125.0(5) . . . . ?
Eu3 O11 C40 C39 -37.9(6) . . . . ?
Eu3 O12 C42 C41 16.6(6) . . . . ?
Eu3 O32 C103 O33 -10.0(4) . . . . ?
Eu3 O32 C103 O34 168.4(3) . . . . ?
Eu3 O33 C103 O32 10.0(4) . . . . ?
Eu3 O33 C103 O34 -168.3(3) . . . . ?
Eu3 O38 C105 O39 5.4(4) . . . . ?
Eu3 O38 C105 O40 -175.8(3) . . . . ?
Eu3 O39 C105 O38 -5.3(4) . . . . ?
Eu3 O39 C105 O40 176.0(4) . . . . ?
Eu3 N6 C38 C30 63.5(5) . . . . ?
Eu3 N6 C39 C40 -38.9(5) . . . . ?
Eu3 N6 C41 C42 53.3(5) . . . . ?
Eu4 O10 N5 C35 -128.1(4) . . . . ?
Eu4 O13 C43 C44 26.6(7) . . . . ?
Eu4 O13 C43 C48 -155.7(4) . . . . ?
Eu4 O15 C54 C53 -18.0(6) . . . . ?
Eu4 O16 C56 C55 -34.1(6) . . . . ?
Eu4 O33 C103 O32 175.4(3) . . . . ?
Eu4 O33 C103 O34 -3.0(4) . . . . ?
Eu4 O34 C103 O32 -175.3(3) . . . . ?
Eu4 O34 C103 O33 3.1(4) . . . . ?
Eu4 O35 C104 O36 9.0(4) . . . . ?
Eu4 O35 C104 O37 -169.3(4) . . . . ?
Eu4 O36 C104 O35 -9.4(4) . . . . ?
Eu4 O36 C104 O37 169.0(4) . . . . ?
Eu4 N8 C52 C44 -69.1(5) . . . . ?
Eu4 N8 C53 C54 -49.0(5) . . . . ?
Eu4 N8 C55 C56 -45.8(5) . . . . ?
Eu5 O17 C57 C58 -40.1(8) . . . . ?
Eu5 O17 C57 C62 137.2(5) . . . . ?
Eu5 O19 C68 C67 3.9(6) . . . . ?
Eu5 O20 C70 C69 36.9(7) . . . . ?
Eu5 O36 C104 O35 -165.8(4) . . . . ?
Eu5 O36 C104 O37 12.6(4) . . . . ?
Eu5 O37 C104 O35 166.1(4) . . . . ?
Eu5 O37 C104 O36 -12.2(4) . . . . ?
Eu5 O40 C105 O38 149.8(3) . . . . ?
Eu5 O40 C105 O39 -31.6(5) . . . . ?
Eu5 O41 C106 O42 -9.8(4) . . . . ?
Eu5 O41 C106 O43 168.7(4) . . . . ?
Eu5 O42 C106 O41 10.4(4) . . . . ?
Eu5 O42 C106 O43 -168.1(4) . . . . ?
Eu5 N10 C66 C58 -70.8(5) . . . . ?
Eu5 N10 C67 C68 52.2(5) . . . . ?
Eu5 N10 C69 C70 30.5(7) . . . . ?
Eu6 O21 C71 C72 -123.3(4) . . . . ?
Eu6 O21 C71 C76 56.2(6) . . . . ?
Eu6 O25 C85 C86 -120.6(4) . . . . ?
Eu6 O25 C85 C90 59.0(6) . . . . ?
Eu6 O29 C102 O30 168.7(4) . . . . ?
Eu6 O29 C102 O31 -13.3(8) . . . . ?
Eu6 O37 C104 O35 -68.1(6) . . . . ?
Eu6 O37 C104 O36 113.6(4) . . . . ?
Eu6 O41 C106 O42 110.4(4) . . . . ?
Eu6 O41 C106 O43 -71.1(5) . . . . ?
Eu6 N11 C77 C76 -5.9(7) . . . . ?
Eu6 N11 C77 C78 174.0(4) . . . . ?
Eu6 N13 C91 C90 18.5(7) . . . . ?
Eu6 N13 C91 C92 -165.9(4) . . . . ?
Zn1 O25 C85 C86 54.7(6) . . . . ?
Zn1 O25 C85 C90 -125.7(4) . . . . ?
Zn1 O27 C96 C95 5.8(6) . . . . ?
Zn1 O31 C102 O29 -12.1(6) . . . . ?
Zn1 O31 C102 O30 165.9(3) . . . . ?
Zn1 O35 C104 O36 -153.3(3) . . . . ?
Zn1 O35 C104 O37 28.3(6) . . . . ?
Zn1 N14 C94 C86 52.5(5) . . . . ?
Zn1 N14 C95 C96 50.7(5) . . . . ?
Zn1 N14 C97 C98 -168.7(6) . . . . ?
Zn2 O21 C71 C72 59.8(5) . . . . ?
Zn2 O21 C71 C76 -120.7(4) . . . . ?
Zn2 O23 C82 C81 33.8(5) . . . . ?
Zn2 O24 C84 C83 29.5(5) . . . . ?
Zn2 O43 C106 O41 11.6(6) . . . . ?
Zn2 O43 C106 O42 -170.0(3) . . . . ?
Zn2 N12 C80 C72 54.3(5) . . . . ?
Zn2 N12 C81 C82 39.1(5) . . . . ?
Zn2 N12 C83 C84 40.1(4) . . . . ?
O1 C1 C2 C3 175.9(5) . . . . ?
O1 C1 C2 C10 -8.2(8) . . . . ?
O1 C1 C6 C5 -176.3(5) . . . . ?
O1 C1 C6 C7 0.8(9) . . . . ?
O2 N1 C7 C6 -179.2(5) . . . . ?
O2 N1 C7 C8 0.1(9) . . . . ?
O5 C15 C16 C17 -178.9(5) . . . . ?
O5 C15 C16 C24 1.8(7) . . . . ?
O5 C15 C20 C19 179.6(4) . . . . ?
O5 C15 C20 C21 -0.4(7) . . . . ?
O6 N3 C21 C20 178.2(4) . . . . ?
O6 N3 C21 C22 -1.7(8) . . . . ?
O9 C29 C30 C31 -178.0(5) . . . . ?
O9 C29 C30 C38 4.5(7) . . . . ?
O9 C29 C34 C33 177.9(5) . . . . ?
O9 C29 C34 C35 -6.2(7) . . . . ?
O10 N5 C35 C34 -178.4(4) . . . . ?
O10 N5 C35 C36 -1.9(7) . . . . ?
O13 C43 C44 C45 176.4(4) . . . . ?
O13 C43 C44 C52 -9.6(7) . . . . ?
O13 C43 C48 C47 -178.9(4) . . . . ?
O13 C43 C48 C49 -1.0(7) . . . . ?
O14 N7 C49 C48 -175.1(4) . . . . ?
O14 N7 C49 C50 4.4(7) . . . . ?
O17 C57 C58 C59 177.1(6) . . . . ?
O17 C57 C58 C66 -2.8(8) . . . . ?
O17 C57 C62 C61 -177.0(6) . . . . ?
O17 C57 C62 C63 2.4(8) . . . . ?
O18 N9 C63 C62 178.5(5) . . . . ?
O18 N9 C63 C64 -2.2(9) . . . . ?
O21 C71 C72 C73 176.1(4) . . . . ?
O21 C71 C72 C80 -3.3(7) . . . . ?
O21 C71 C76 C75 -175.3(5) . . . . ?
O21 C71 C76 C77 9.8(8) . . . . ?
O22 N11 C77 C76 179.5(4) . . . . ?
O22 N11 C77 C78 -0.7(7) . . . . ?
O25 C85 C86 C87 -179.2(5) . . . . ?
O25 C85 C86 C94 2.8(7) . . . . ?
O25 C85 C90 C89 176.8(5) . . . . ?
O25 C85 C90 C91 -4.9(8) . . . . ?
O26 N13 C91 C90 -172.8(4) . . . . ?
O26 N13 C91 C92 2.8(6) . . . . ?
N2 C11 C12 O3 -48.0(6) . . . . ?
N2 C13 C14 O4 49.5(6) . . . . ?
N4 C25 C26 O7 46.4(6) . . . . ?
N4 C27 C28 O8 48.2(6) . . . . ?
N6 C39 C40 O11 49.2(6) . . . . ?
N6 C41 C42 O12 -48.1(6) . . . . ?
N8 C53 C54 O15 43.9(6) . . . . ?
N8 C55 C56 O16 53.0(6) . . . . ?
N10 C67 C68 O19 -40.9(6) . . . . ?
N10 C69 C70 O20 -43.1(8) . . . . ?
N12 C81 C82 O23 -48.6(5) . . . . ?
N12 C83 C84 O24 -48.7(5) . . . . ?
N14 C95 C96 O27 -40.4(7) . . . . ?
N14 C97 C98 O28 164.5(11) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C1 C2 C10 N2 56.3(7) . . . . ?
C1 C6 C7 N1 -4.6(9) . . . . ?
C1 C6 C7 C8 176.2(6) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C2 C1 C6 C7 177.5(5) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C2 C3 C4 C9 -179.4(7) . . . . ?
C3 C2 C10 N2 -127.7(6) . . . . ?
C3 C4 C5 C6 -1.4(11) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C4 C5 C6 C7 -176.4(7) . . . . ?
C5 C6 C7 N1 172.6(6) . . . . ?
C5 C6 C7 C8 -6.7(10) . . . . ?
C6 C1 C2 C3 -0.8(8) . . . . ?
C6 C1 C2 C10 175.2(5) . . . . ?
C9 C4 C5 C6 178.9(7) . . . . ?
C10 N2 C11 C12 168.9(5) . . . . ?
C10 N2 C13 C14 -154.9(5) . . . . ?
C10 C2 C3 C4 -175.8(6) . . . . ?
C11 N2 C10 C2 174.3(5) . . . . ?
C11 N2 C13 C14 87.8(5) . . . . ?
C13 N2 C10 C2 52.6(6) . . . . ?
C13 N2 C11 C12 -70.5(6) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C15 C16 C24 N4 -63.6(6) . . . . ?
C15 C20 C21 N3 7.6(7) . . . . ?
C15 C20 C21 C22 -172.5(5) . . . . ?
C16 C15 C20 C19 0.4(7) . . . . ?
C16 C15 C20 C21 -179.6(5) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C23 -179.3(5) . . . . ?
C17 C16 C24 N4 117.0(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 C15 -0.5(8) . . . . ?
C18 C19 C20 C21 179.5(5) . . . . ?
C19 C20 C21 N3 -172.4(5) . . . . ?
C19 C20 C21 C22 7.5(7) . . . . ?
C20 C15 C16 C17 0.4(7) . . . . ?
C20 C15 C16 C24 -179.0(5) . . . . ?
C23 C18 C19 C20 -179.9(5) . . . . ?
C24 N4 C25 C26 -166.7(4) . . . . ?
C24 N4 C27 C28 87.5(5) . . . . ?
C24 C16 C17 C18 178.3(5) . . . . ?
C25 N4 C24 C16 -177.6(4) . . . . ?
C25 N4 C27 C28 -153.1(5) . . . . ?
C27 N4 C24 C16 -57.8(5) . . . . ?
C27 N4 C25 C26 72.3(5) . . . . ?
C29 C30 C31 C32 -1.5(9) . . . . ?
C29 C30 C38 N6 -64.4(6) . . . . ?
C29 C34 C35 N5 13.3(7) . . . . ?
C29 C34 C35 C36 -163.2(5) . . . . ?
C30 C29 C34 C33 -4.7(7) . . . . ?
C30 C29 C34 C35 171.2(5) . . . . ?
C30 C31 C32 C33 -1.4(10) . . . . ?
C30 C31 C32 C37 178.1(7) . . . . ?
C31 C30 C38 N6 118.2(6) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C32 C33 C34 C29 1.9(9) . . . . ?
C32 C33 C34 C35 -174.1(6) . . . . ?
C33 C34 C35 N5 -171.0(5) . . . . ?
C33 C34 C35 C36 12.6(8) . . . . ?
C34 C29 C30 C31 4.5(8) . . . . ?
C34 C29 C30 C38 -172.9(4) . . . . ?
C37 C32 C33 C34 -178.3(7) . . . . ?
C38 N6 C39 C40 87.8(5) . . . . ?
C38 N6 C41 C42 -68.2(5) . . . . ?
C38 C30 C31 C32 175.9(6) . . . . ?
C39 N6 C38 C30 -61.2(6) . . . . ?
C39 N6 C41 C42 171.4(4) . . . . ?
C41 N6 C38 C30 179.3(4) . . . . ?
C41 N6 C39 C40 -153.6(4) . . . . ?
C43 C44 C45 C46 2.6(7) . . . . ?
C43 C44 C52 N8 40.8(7) . . . . ?
C43 C48 C49 N7 -5.7(7) . . . . ?
C43 C48 C49 C50 174.9(5) . . . . ?
C44 C43 C48 C47 -1.1(7) . . . . ?
C44 C43 C48 C49 176.7(4) . . . . ?
C44 C45 C46 C47 -1.3(7) . . . . ?
C44 C45 C46 C51 -180.0(5) . . . . ?
C45 C44 C52 N8 -145.0(5) . . . . ?
C45 C46 C47 C48 -1.3(7) . . . . ?
C46 C47 C48 C43 2.5(7) . . . . ?
C46 C47 C48 C49 -175.3(4) . . . . ?
C47 C48 C49 N7 172.1(4) . . . . ?
C47 C48 C49 C50 -7.3(7) . . . . ?
C48 C43 C44 C45 -1.4(7) . . . . ?
C48 C43 C44 C52 172.7(5) . . . . ?
C51 C46 C47 C48 177.3(5) . . . . ?
C52 N8 C53 C54 -170.2(4) . . . . ?
C52 N8 C55 C56 74.5(5) . . . . ?
C52 C44 C45 C46 -171.8(5) . . . . ?
C53 N8 C52 C44 51.8(6) . . . . ?
C53 N8 C55 C56 -165.1(4) . . . . ?
C55 N8 C52 C44 172.5(4) . . . . ?
C55 N8 C53 C54 68.7(5) . . . . ?
C57 C58 C59 C60 0.1(12) . . . . ?
C57 C58 C66 N10 61.2(8) . . . . ?
C57 C62 C63 N9 -1.1(9) . . . . ?
C57 C62 C63 C64 179.6(6) . . . . ?
C58 C57 C62 C61 0.3(9) . . . . ?
C58 C57 C62 C63 179.7(5) . . . . ?
C58 C59 C60 C61 0.0(14) . . . . ?
C58 C59 C60 C65 178.0(9) . . . . ?
C59 C58 C66 N10 -118.7(7) . . . . ?
C59 C60 C61 C62 0.0(14) . . . . ?
C60 C61 C62 C57 -0.1(11) . . . . ?
C60 C61 C62 C63 -179.6(8) . . . . ?
C61 C62 C63 N9 178.3(6) . . . . ?
C61 C62 C63 C64 -1.0(10) . . . . ?
C62 C57 C58 C59 -0.3(9) . . . . ?
C62 C57 C58 C66 179.9(5) . . . . ?
C65 C60 C61 C62 -178.0(9) . . . . ?
C66 N10 C67 C68 169.9(4) . . . . ?
C66 N10 C69 C70 -95.2(6) . . . . ?
C66 C58 C59 C60 180.0(8) . . . . ?
C67 N10 C66 C58 176.3(5) . . . . ?
C67 N10 C69 C70 145.6(5) . . . . ?
C69 N10 C66 C58 56.0(6) . . . . ?
C69 N10 C67 C68 -68.5(6) . . . . ?
C71 C72 C73 C74 -0.8(8) . . . . ?
C71 C72 C80 N12 -59.3(6) . . . . ?
C71 C76 C77 N11 -32.5(7) . . . . ?
C71 C76 C77 C78 147.6(6) . . . . ?
C72 C71 C76 C75 4.2(8) . . . . ?
C72 C71 C76 C77 -170.7(5) . . . . ?
C72 C73 C74 C75 4.2(9) . . . . ?
C72 C73 C74 C79 -177.7(6) . . . . ?
C73 C72 C80 N12 121.4(5) . . . . ?
C73 C74 C75 C76 -3.5(9) . . . . ?
C74 C75 C76 C71 -0.7(9) . . . . ?
C74 C75 C76 C77 174.5(5) . . . . ?
C75 C76 C77 N11 152.6(5) . . . . ?
C75 C76 C77 C78 -27.2(8) . . . . ?
C76 C71 C72 C73 -3.4(7) . . . . ?
C76 C71 C72 C80 177.2(5) . . . . ?
C79 C74 C75 C76 178.4(6) . . . . ?
C80 N12 C81 C82 162.8(4) . . . . ?
C80 N12 C83 C84 -81.8(5) . . . . ?
C80 C72 C73 C74 178.5(5) . . . . ?
C81 N12 C80 C72 -65.9(5) . . . . ?
C81 N12 C83 C84 154.8(4) . . . . ?
C83 N12 C80 C72 170.4(4) . . . . ?
C83 N12 C81 C82 -73.2(5) . . . . ?
C85 C86 C87 C88 2.1(9) . . . . ?
C85 C86 C94 N14 -62.5(6) . . . . ?
C85 C90 C91 N13 -33.4(7) . . . . ?
C85 C90 C91 C92 151.0(5) . . . . ?
C86 C85 C90 C89 -3.6(8) . . . . ?
C86 C85 C90 C91 174.7(5) . . . . ?
C86 C87 C88 C89 -2.6(9) . . . . ?
C86 C87 C88 C93 177.3(6) . . . . ?
C87 C86 C94 N14 119.5(6) . . . . ?
C87 C88 C89 C90 0.0(9) . . . . ?
C88 C89 C90 C85 3.2(9) . . . . ?
C88 C89 C90 C91 -175.3(5) . . . . ?
C89 C90 C91 N13 144.9(5) . . . . ?
C89 C90 C91 C92 -30.7(7) . . . . ?
C90 C85 C86 C87 1.1(8) . . . . ?
C90 C85 C86 C94 -176.8(5) . . . . ?
C93 C88 C89 C90 -180.0(6) . . . . ?
C94 N14 C95 C96 170.4(5) . . . . ?
C94 N14 C97 C98 67.8(8) . . . . ?
C94 C86 C87 C88 -179.9(6) . . . . ?
C95 N14 C94 C86 -60.1(6) . . . . ?
C95 N14 C97 C98 -58.1(8) . . . . ?
C97 N14 C94 C86 173.7(4) . . . . ?
C97 N14 C95 C96 -64.7(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -12 -35 0.1646 1.0000 -11.9999 -34.9998 0.0805 -0.6705 -0.7254
-1 12 35 0.1646 -1.0000 11.9999 34.9998 -0.0805 0.6705 0.7254
-22 -21 -23 0.1217 -22.0000 -21.0001 -22.9999 0.0748 -0.9876 0.0825
23 21 22 0.1421 23.0000 21.0001 21.9999 -0.0652 0.9910 -0.1269
2 -25 2 0.0541 1.9999 -25.0000 2.0003 1.0025 -0.0140 0.0249
-2 25 -2 0.0541 -1.9999 25.0000 -2.0003 -1.0025 0.0140 -0.0249
-25 -10 17 0.2868 -25.0000 -10.0002 16.9999 0.0462 -0.2723 0.9595
-17 13 19 0.2040 -16.9999 12.9999 18.9997 -0.6289 0.0275 0.7796
-1 27 18 0.0773 -0.9999 27.0000 17.9997 -0.8335 0.4133 0.3582
8 31 8 0.0788 8.0001 31.0001 7.9997 -0.9085 0.4411 -0.0672
-18 -29 -20 0.1134 -18.0001 -29.0001 -19.9998 0.4917 -0.8747 0.0583

_olex2_date_sample_data_collection 26/11/13
_olex2_date_sample_submission    25/11/13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eb3254
_database_code_depnum_ccdc_archive 'CCDC 1055092'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C103 H145 Dy6 N14 O44 Zn2, N O3, 31(C H4 O), H2 O'
_chemical_formula_sum            'C134 H271 Dy6 N15 O79 Zn2'
_chemical_formula_weight         4462.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H200 N10 O20 Dy6 Zn2'
_chemical_oxdiff_usercomment     '@ 120 K C-1373.1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.6705(3)
_cell_length_b                   21.9660(4)
_cell_length_c                   25.1531(3)
_cell_angle_alpha                71.9837(14)
_cell_angle_beta                 88.2024(10)
_cell_angle_gamma                64.4382(15)
_cell_volume                     9728.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43831
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.4790
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4536
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4576
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.0328
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            159016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.974
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00   24.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -57.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -94.00  -51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352    0.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00  -21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  121.0000   -5.6129 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -82.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -19.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   31.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  156.0000   84.9304 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633   19.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega    5.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633 -114.0000   67.4787 28

#__ type_ start__ end____ width___ exp.time_
 11 omega  -34.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352   57.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633 -133.0000 -140.2675 62
;
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0120573000
_diffrn_orient_matrix_UB_12      -0.0373564000
_diffrn_orient_matrix_UB_13      0.0124889000
_diffrn_orient_matrix_UB_21      -0.0252758000
_diffrn_orient_matrix_UB_22      0.0061745000
_diffrn_orient_matrix_UB_23      0.0197773000
_diffrn_orient_matrix_UB_31      -0.0261421000
_diffrn_orient_matrix_UB_32      0.0014404000
_diffrn_orient_matrix_UB_33      -0.0185697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30393
_reflns_number_total             44027
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1703
_refine_ls_number_reflns         44027
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+64.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          SQUEEZE

# start Validation Reply Form
_vrf_CHEMW03_eb3254              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: For a discussion of the refinement of this structure please see the
_refine_special_details section of the CIF.
;
# end Validation Reply Form



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.034 0.000 0.408 4047 863 ' '
_platon_squeeze_details          '27 MeOH removed with SQUEEZE.'

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H104 of O104, H44 of O44, H28' of O28', H28 of O28, H26 of
  O26, H22 of O22, H20 of O20, H19 of O19, H18 of O18, H15 of O15, H12 of O12,
  H11 of O11, H7 of O7, H4 of O4, H101 of O101, H102 of O102, All C(H,H) groups,
   All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14 of O14, H100 of O100
2. Shared sites
{C97, C97'}
3. Restrained distances
 O28-C98 = O28'-C98'
 1.43 with sigma of 0.01
 H10P-H10O
 1.35 with sigma of 0.02
 O47-N20 \\sim O45-N20 \\sim O46-N20
 with sigma of 0.02
 O46-O47 \\sim O47-O45 \\sim O45-O46
 with sigma of 0.02
 N14-C97' \\sim N14-C97
 with sigma of 0.02
 C98-C97 \\sim C98'-C97'
 with sigma of 0.02
 O28-C98 \\sim O28'-C98'
 with sigma of 0.02
 N1-H1 \\sim N3-H3 \\sim N5-H5 \\sim N7-H7A \\sim N9-H9
 with sigma of 0.02
4. Restrained planarity
 O45, O46, O47, N20
 with sigma of 0.1
5. Rigid bond restraints
 O38, O39, O40, C203
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C200
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O32, C201
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O35, O36, C202
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O38, O39, O40, C203
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O42, O43, C204
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98, C98
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O28', C98'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O38 \\sim O39 \\sim O40 \\sim C203: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O32 \\sim C201: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O35 \\sim O36 \\sim C202: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O38 \\sim O39 \\sim O40 \\sim C203: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O42 \\sim O43 \\sim C204: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C97 \\sim C98: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O28' \\sim C98': within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C97) = Uanis(C97')
7. Rigid body (RIGU) restrains
 O45, O46, O47, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, O28', C97, C97', C98, C98'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O101, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O102, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O102, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Sof(O28')=Sof(H28')=Sof(C97')=Sof(H97C)=Sof(H97D)=Sof(C98')=Sof(H98C)=
 Sof(H98D)=1-FVAR(1)
 Sof(O28)=Sof(H28)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 FVAR(1)
9.a Free rotating group:
 O103(H10O,H10P)
9.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B), C97'(H97C,H97D), C98(H98A,H98B), C98'(H98C,H98D)
9.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5A), C17(H17), C19(H19A), C31(H31), C33(H33), C45(H45), C47(H47),
  C59(H59), C61(H61), C73(H73), C75(H75), C87(H87), C89(H89)
9.d Tetrahedral OH refined with riding coordinates:
 O15(H15), O18(H18), O28(H28), O28'(H28'), O100(H100), O101(H101), O102(H102),
 O104(H104)
9.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C100(H10C,H10D,H10E),
 C101(H10F,H10G,H10H), C102(H10I,H10J,H10K), C104(H10L,H10M,H10N)
9.f Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O11(H11), O12(H12), O14(H14), O19(H19), O20(H20), O22(H22),
 O23(H23), O26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.95795(2) 0.30066(2) 0.74405(2) 0.02436(8) Uani 1 1 d . . . . .
Dy2 Dy 0.89474(2) 0.29926(2) 0.93707(2) 0.02766(8) Uani 1 1 d . . . . .
Dy3 Dy 0.73468(2) 0.31265(2) 0.78319(2) 0.02502(8) Uani 1 1 d . . . . .
Dy4 Dy 0.68721(2) 0.52989(2) 0.83363(2) 0.02537(8) Uani 1 1 d . . . . .
Dy5 Dy 0.75701(2) 0.56691(2) 0.64712(2) 0.02426(8) Uani 1 1 d . . . . .
Dy6 Dy 0.96424(2) 0.48096(2) 0.71586(2) 0.02285(8) Uani 1 1 d . . . . .
Zn1 Zn 0.90580(4) 0.49942(5) 0.85477(3) 0.0306(2) Uani 1 1 d . . . . .
Zn2 Zn 1.02646(4) 0.51452(5) 0.57254(3) 0.02695(18) Uani 1 1 d . . . . .
O1 O 1.0594(2) 0.2388(3) 0.8055(2) 0.0329(12) Uani 1 1 d . . . . .
O2 O 1.0242(3) 0.2548(3) 0.9491(2) 0.0428(14) Uani 1 1 d . . . . .
O3 O 0.9179(3) 0.3045(3) 0.65366(19) 0.0323(12) Uani 1 1 d . . . . .
O4 O 0.9455(3) 0.1927(3) 0.7727(2) 0.0346(12) Uani 1 1 d . . . . .
H4 H 0.9033 0.1989 0.7792 0.042 Uiso 1 1 calc GR . . . .
O5 O 0.9272(3) 0.1870(3) 0.94297(19) 0.0352(12) Uani 1 1 d . . . . .
O6 O 0.8295(3) 0.1920(3) 0.8185(2) 0.0360(12) Uani 1 1 d . . . . .
O7 O 0.9069(3) 0.3652(3) 0.98800(19) 0.0406(14) Uani 1 1 d . . . . .
H7 H 0.8929 0.4096 0.9753 0.049 Uiso 1 1 calc GR . . . .
O8 O 0.8007(3) 0.2864(3) 0.99173(19) 0.0343(12) Uani 1 1 d . . . . .
O9 O 0.6166(2) 0.3891(3) 0.7513(2) 0.0304(11) Uani 1 1 d . . . . .
O10 O 0.5872(2) 0.5614(3) 0.7681(2) 0.0336(12) Uani 1 1 d . . . . .
O11 O 0.6900(3) 0.2640(3) 0.8653(2) 0.0354(12) Uani 1 1 d . . . . .
H11 H 0.6869 0.2796 0.8923 0.043 Uiso 1 1 calc GR . . . .
O12 O 0.7571(3) 0.2737(3) 0.7033(2) 0.0413(14) Uani 1 1 d . . . . .
H12 H 0.7717 0.2946 0.6752 0.050 Uiso 1 1 calc GR . . . .
O13 O 0.6148(2) 0.4952(3) 0.8911(2) 0.0304(11) Uani 1 1 d . . . . .
O14 O 0.6768(3) 0.3007(3) 0.9547(2) 0.0367(13) Uani 1 1 d . . . . .
H14 H 0.7149 0.2949 0.9711 0.055 Uiso 1 1 calc GR . . . .
O15 O 0.7369(3) 0.5368(3) 0.9153(2) 0.0358(13) Uani 1 1 d . . . . .
H15 H 0.7816 0.5181 0.9247 0.043 Uiso 1 1 calc R . . . .
O16 O 0.6640(3) 0.6438(3) 0.7715(2) 0.0355(12) Uani 1 1 d . . . . .
O17 O 0.7314(2) 0.5393(3) 0.57376(19) 0.0326(12) Uani 1 1 d . . . . .
O18 O 0.7914(3) 0.3438(3) 0.6096(2) 0.0336(12) Uani 1 1 d . . . . .
H18 H 0.8256 0.3385 0.6306 0.040 Uiso 1 1 calc R . . . .
O19 O 0.7200(3) 0.6626(3) 0.6813(2) 0.0349(12) Uani 1 1 d . . . . .
H19 H 0.7029 0.6544 0.7120 0.042 Uiso 1 1 calc GR . . . .
O20 O 0.6364(3) 0.5768(3) 0.6638(2) 0.0353(12) Uani 1 1 d . . . . .
H20 H 0.6320 0.5838 0.6950 0.042 Uiso 1 1 calc GR . . . .
O21 O 1.0342(2) 0.5139(3) 0.65241(18) 0.0277(11) Uani 1 1 d . . . . .
O22 O 0.8614(3) 0.6665(3) 0.6889(2) 0.0417(14) Uani 1 1 d . . . . .
H22 H 0.8336 0.6471 0.6922 0.050 Uiso 1 1 calc GR . . . .
O23 O 1.0392(3) 0.5798(3) 0.49788(19) 0.0324(12) Uani 1 1 d . . . . .
H23 H 1.0104 0.5887 0.4705 0.04(2) Uiso 1 1 calc GR . . . .
O24 O 1.0364(2) 0.4186(3) 0.5758(2) 0.0293(11) Uani 1 1 d . . . . .
O25 O 0.9811(2) 0.4970(3) 0.80121(19) 0.0296(11) Uani 1 1 d . . . . .
O26 O 1.1244(3) 0.3384(3) 0.7456(2) 0.0383(13) Uani 1 1 d . . . . .
H26 H 1.0959 0.3404 0.7213 0.046 Uiso 1 1 calc GR . . . .
O27 O 0.8769(3) 0.4912(3) 0.9337(2) 0.0403(14) Uani 1 1 d . . . . .
O28 O 0.7865(18) 0.7132(16) 0.9142(11) 0.149(14) Uani 0.44(2) 1 d D U P A 1
H28 H 0.7696 0.6837 0.9274 0.179 Uiso 0.44(2) 1 calc R . P A 1
O28' O 0.7369(8) 0.7596(9) 0.8601(9) 0.103(8) Uani 0.56(2) 1 d D U P A 2
H28' H 0.7223 0.7639 0.8909 0.124 Uiso 0.56(2) 1 calc R . P A 2
O29 O 0.9407(2) 0.3942(3) 0.78119(17) 0.0242(10) Uani 1 1 d . . . . .
O30 O 0.9302(2) 0.3051(3) 0.84467(18) 0.0252(10) Uani 1 1 d . U . . .
O31 O 0.9255(3) 0.3939(3) 0.87051(19) 0.0291(11) Uani 1 1 d . . . . .
O32 O 0.7973(3) 0.3081(3) 0.86990(19) 0.0277(11) Uani 1 1 d . U . . .
O33 O 0.7076(2) 0.4121(3) 0.82166(18) 0.0225(10) Uani 1 1 d . . . . .
O34 O 0.7804(2) 0.4058(3) 0.88866(19) 0.0265(11) Uani 1 1 d . . . . .
O35 O 0.8086(2) 0.5286(3) 0.81618(18) 0.0255(10) Uani 1 1 d . U . . .
O36 O 0.7469(2) 0.5228(3) 0.74985(19) 0.0261(11) Uani 1 1 d . U . . .
O37 O 0.8442(2) 0.5402(3) 0.72945(19) 0.0272(11) Uani 1 1 d . . . . .
O38 O 0.8339(2) 0.3378(3) 0.74771(19) 0.0279(11) Uani 1 1 d . U . . .
O39 O 0.7245(2) 0.4143(3) 0.70624(18) 0.0259(10) Uani 1 1 d . U . . .
O40 O 0.8184(2) 0.4384(3) 0.68016(18) 0.0255(10) Uani 1 1 d . U . . .
O41 O 0.8909(2) 0.5228(3) 0.63144(18) 0.0256(10) Uani 1 1 d . . . . .
O42 O 0.8115(3) 0.6296(3) 0.5801(2) 0.0331(12) Uani 1 1 d . U . . .
O43 O 0.9226(2) 0.5841(3) 0.55528(19) 0.0282(11) Uani 1 1 d . U . . .
O44 O 1.0020(2) 0.3764(3) 0.69125(19) 0.0254(11) Uani 1 1 d . . . . .
H44 H 0.998(4) 0.385(4) 0.659(3) 0.030 Uiso 1 1 d R . . . .
N1 N 1.0622(3) 0.2279(4) 0.9112(3) 0.0428(18) Uani 1 1 d D . . . .
H1 H 1.039(4) 0.238(5) 0.882(2) 0.051 Uiso 1 1 d DR . . . .
N2 N 1.0532(3) 0.2026(4) 0.7048(3) 0.0386(16) Uani 1 1 d . . . . .
N3 N 0.8587(4) 0.1660(4) 0.8727(3) 0.0371(15) Uani 1 1 d D . . . .
H3 H 0.868(5) 0.193(4) 0.883(4) 0.044 Uiso 1 1 d DR . . . .
N4 N 0.9372(3) 0.2266(4) 1.0454(2) 0.0419(18) Uani 1 1 d . . . . .
N5 N 0.5697(3) 0.5081(4) 0.7708(3) 0.0304(14) Uani 1 1 d D . . . .
H5 H 0.602(3) 0.469(3) 0.774(3) 0.036 Uiso 1 1 d DR . . . .
N6 N 0.6656(3) 0.2359(4) 0.7716(3) 0.0338(15) Uani 1 1 d . . . . .
N7 N 0.6293(3) 0.3695(4) 0.9390(2) 0.0279(13) Uani 1 1 d D . . . .
H7A H 0.636(4) 0.404(3) 0.925(3) 0.033 Uiso 1 1 d DR . . . .
N8 N 0.6019(3) 0.6322(4) 0.8708(3) 0.0360(15) Uani 1 1 d . . . . .
N9 N 0.7509(3) 0.4127(4) 0.5834(3) 0.0332(15) Uani 1 1 d D . . . .
H9 H 0.761(4) 0.442(4) 0.589(3) 0.040 Uiso 1 1 d DR . . . .
N10 N 0.6521(3) 0.6854(4) 0.5801(3) 0.0389(16) Uani 1 1 d . . . . .
N11 N 0.9334(3) 0.6152(4) 0.6902(3) 0.0327(14) Uani 1 1 d . . . . .
N12 N 1.1436(3) 0.4634(4) 0.5782(2) 0.0307(14) Uani 1 1 d . . . . .
N13 N 1.0917(3) 0.3989(4) 0.7622(2) 0.0302(14) Uani 1 1 d . . . . .
N14 N 0.8983(4) 0.5987(4) 0.8620(3) 0.0428(18) Uani 1 1 d D . . . .
C1 C 1.1256(4) 0.1864(5) 0.8187(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 1.1623(4) 0.1578(5) 0.7773(4) 0.050(2) Uani 1 1 d . . . . .
C3 C 1.2298(5) 0.1002(6) 0.7906(4) 0.069(3) Uani 1 1 d . . . . .
H3A H 1.2519 0.0816 0.7618 0.083 Uiso 1 1 calc R . . . .
C4 C 1.2668(5) 0.0683(7) 0.8450(5) 0.094(5) Uani 1 1 d . . . . .
C5 C 1.2326(5) 0.0966(7) 0.8852(4) 0.083(4) Uani 1 1 d . . . . .
H5A H 1.2566 0.0759 0.9224 0.100 Uiso 1 1 calc R . . . .
C6 C 1.1629(4) 0.1551(5) 0.8740(3) 0.051(2) Uani 1 1 d . . . . .
C7 C 1.1294(5) 0.1802(6) 0.9201(4) 0.057(3) Uani 1 1 d . . . . .
C8 C 1.1703(5) 0.1514(8) 0.9781(4) 0.097(5) Uani 1 1 d . . . . .
H8A H 1.1872 0.0996 0.9931 0.146 Uiso 1 1 calc GR . . . .
H8B H 1.1384 0.1738 1.0031 0.146 Uiso 1 1 calc GR . . . .
H8C H 1.2119 0.1621 0.9756 0.146 Uiso 1 1 calc GR . . . .
C9 C 1.3396(6) 0.0043(8) 0.8581(5) 0.117(6) Uani 1 1 d . . . . .
H9A H 1.3773 0.0202 0.8482 0.176 Uiso 1 1 calc GR . . . .
H9B H 1.3408 -0.0261 0.8362 0.176 Uiso 1 1 calc GR . . . .
H9C H 1.3480 -0.0229 0.8984 0.176 Uiso 1 1 calc GR . . . .
C10 C 1.1278(4) 0.1921(5) 0.7167(3) 0.043(2) Uani 1 1 d . . . . .
H10A H 1.1279 0.2395 0.7020 0.051 Uiso 1 1 calc R . . . .
H10B H 1.1592 0.1627 0.6947 0.051 Uiso 1 1 calc R . . . .
C11 C 1.0377(4) 0.2295(5) 0.6433(3) 0.045(2) Uani 1 1 d . . . . .
H11A H 1.0660 0.1901 0.6284 0.054 Uiso 1 1 calc R . . . .
H11B H 1.0537 0.2673 0.6280 0.054 Uiso 1 1 calc R . . . .
C12 C 0.9606(5) 0.2587(5) 0.6234(4) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.9514 0.2859 0.5826 0.057 Uiso 1 1 calc R . . . .
H12B H 0.9471 0.2191 0.6292 0.057 Uiso 1 1 calc R . . . .
C13 C 1.0491(5) 0.1342(5) 0.7309(4) 0.054(2) Uani 1 1 d . . . . .
H13A H 1.0817 0.1075 0.7667 0.065 Uiso 1 1 calc R . . . .
H13B H 1.0668 0.1052 0.7055 0.065 Uiso 1 1 calc R . . . .
C14 C 0.9738(5) 0.1428(5) 0.7427(4) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.9425 0.1606 0.7070 0.061 Uiso 1 1 calc R . . . .
H14B H 0.9757 0.0962 0.7656 0.061 Uiso 1 1 calc R . . . .
C15 C 0.9287(4) 0.1285(4) 0.9810(3) 0.0371(19) Uani 1 1 d . . . . .
C16 C 0.9581(4) 0.1085(5) 1.0374(3) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.9583(5) 0.0480(5) 1.0768(4) 0.054(3) Uani 1 1 d . . . . .
H17 H 0.9772 0.0351 1.1146 0.064 Uiso 1 1 calc R . . . .
C18 C 0.9321(5) 0.0055(5) 1.0633(4) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.9041(4) 0.0266(4) 1.0086(4) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.8861 -0.0017 0.9980 0.055 Uiso 1 1 calc R . . . .
C20 C 0.9006(4) 0.0894(6) 0.9668(3) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.8696(4) 0.1047(4) 0.9090(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.8494(5) 0.0568(5) 0.8902(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.8432 0.0724 0.8489 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.8041 0.0588 0.9042 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.8877 0.0078 0.9049 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.9342(6) -0.0605(6) 1.1071(4) 0.081(4) Uani 1 1 d . . . . .
H23A H 0.8862 -0.0498 1.1195 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.9693 -0.0754 1.1394 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.9484 -0.0990 1.0909 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.9891(4) 0.1515(5) 1.0529(3) 0.051(3) Uani 1 1 d . . . . .
H24A H 1.0104 0.1276 1.0928 0.061 Uiso 1 1 calc R . . . .
H24B H 1.0288 0.1517 1.0299 0.061 Uiso 1 1 calc R . . . .
C25 C 0.9761(5) 0.2604(6) 1.0653(3) 0.052(3) Uani 1 1 d . . . . .
H25A H 1.0233 0.2482 1.0503 0.062 Uiso 1 1 calc R . . . .
H25B H 0.9852 0.2416 1.1069 0.062 Uiso 1 1 calc R . . . .
C26 C 0.9326(5) 0.3395(7) 1.0463(3) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.8912 0.3524 1.0684 0.071 Uiso 1 1 calc R . . . .
H26B H 0.9628 0.3620 1.0526 0.071 Uiso 1 1 calc R . . . .
C27 C 0.8769(4) 0.2297(5) 1.0790(3) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.8596 0.2724 1.0911 0.052 Uiso 1 1 calc R . . . .
H27B H 0.8942 0.1869 1.1132 0.052 Uiso 1 1 calc R . . . .
C28 C 0.8151(4) 0.2329(5) 1.0458(3) 0.0381(19) Uani 1 1 d . . . . .
H28A H 0.8281 0.1860 1.0413 0.046 Uiso 1 1 calc R . . . .
H28B H 0.7716 0.2453 1.0658 0.046 Uiso 1 1 calc R . . . .
C29 C 0.5529(4) 0.3893(5) 0.7626(3) 0.0337(18) Uani 1 1 d . . . . .
C30 C 0.5380(4) 0.3353(5) 0.7576(3) 0.0379(19) Uani 1 1 d . . . . .
C31 C 0.4734(5) 0.3348(6) 0.7705(4) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.4647 0.2968 0.7677 0.063 Uiso 1 1 calc R . . . .
C32 C 0.4206(5) 0.3873(6) 0.7874(4) 0.060(3) Uani 1 1 d . . . . .
C33 C 0.4328(4) 0.4436(5) 0.7894(3) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.3961 0.4812 0.7996 0.056 Uiso 1 1 calc R . . . .
C34 C 0.4984(4) 0.4467(5) 0.7766(3) 0.0375(19) Uani 1 1 d . . . . .
C35 C 0.5054(4) 0.5116(5) 0.7746(3) 0.0340(18) Uani 1 1 d . . . . .
C36 C 0.4437(4) 0.5784(5) 0.7744(3) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.4595 0.6161 0.7676 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.4249 0.5712 0.8109 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.4057 0.5925 0.7446 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.3482(6) 0.3868(8) 0.8020(6) 0.090(4) Uani 1 1 d . . . . .
H37A H 0.3115 0.4357 0.7967 0.135 Uiso 1 1 calc GR . . . .
H37B H 0.3535 0.3571 0.8413 0.135 Uiso 1 1 calc GR . . . .
H37C H 0.3331 0.3671 0.7773 0.135 Uiso 1 1 calc GR . . . .
C38 C 0.5946(4) 0.2803(5) 0.7357(3) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.5752 0.2481 0.7309 0.053 Uiso 1 1 calc R . . . .
H38B H 0.6029 0.3054 0.6980 0.053 Uiso 1 1 calc R . . . .
C39 C 0.6584(5) 0.1933(5) 0.8268(3) 0.0379(18) Uani 1 1 d . . . . .
H39A H 0.7043 0.1494 0.8416 0.045 Uiso 1 1 calc R . . . .
H39B H 0.6201 0.1787 0.8227 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6399(4) 0.2336(5) 0.8682(3) 0.0357(18) Uani 1 1 d . . . . .
H40A H 0.5896 0.2718 0.8583 0.043 Uiso 1 1 calc R . . . .
H40B H 0.6445 0.2009 0.9067 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7146(5) 0.1867(5) 0.7418(3) 0.043(2) Uani 1 1 d . . . . .
H41A H 0.6901 0.1609 0.7321 0.052 Uiso 1 1 calc R . . . .
H41B H 0.7591 0.1509 0.7675 0.052 Uiso 1 1 calc R . . . .
C42 C 0.7347(6) 0.2268(5) 0.6887(4) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.7745 0.1930 0.6743 0.061 Uiso 1 1 calc R . . . .
H42B H 0.6927 0.2547 0.6592 0.061 Uiso 1 1 calc R . . . .
C43 C 0.5459(4) 0.5194(4) 0.9020(3) 0.0292(16) Uani 1 1 d . . . . .
C44 C 0.5025(4) 0.5918(4) 0.8905(3) 0.0317(17) Uani 1 1 d . . . . .
C45 C 0.4322(4) 0.6152(4) 0.9052(3) 0.0342(17) Uani 1 1 d . . . . .
H45 H 0.4039 0.6648 0.8988 0.041 Uiso 1 1 calc R . . . .
C46 C 0.4020(4) 0.5685(5) 0.9289(3) 0.0363(19) Uani 1 1 d . . . . .
C47 C 0.4456(4) 0.4969(5) 0.9390(3) 0.0314(17) Uani 1 1 d . . . . .
H47 H 0.4258 0.4642 0.9543 0.038 Uiso 1 1 calc R . . . .
C48 C 0.5181(4) 0.4696(4) 0.9277(3) 0.0298(16) Uani 1 1 d . . . . .
C49 C 0.5605(4) 0.3927(4) 0.9434(3) 0.0313(17) Uani 1 1 d . . . . .
C50 C 0.5315(4) 0.3407(5) 0.9664(4) 0.043(2) Uani 1 1 d . . . . .
H50A H 0.5228 0.3376 1.0054 0.064 Uiso 1 1 calc GR . . . .
H50B H 0.5664 0.2938 0.9652 0.064 Uiso 1 1 calc GR . . . .
H50C H 0.4860 0.3561 0.9438 0.064 Uiso 1 1 calc GR . . . .
C51 C 0.3254(4) 0.5951(5) 0.9442(4) 0.044(2) Uani 1 1 d . . . . .
H51A H 0.2915 0.6123 0.9106 0.067 Uiso 1 1 calc GR . . . .
H51B H 0.3149 0.6343 0.9591 0.067 Uiso 1 1 calc GR . . . .
H51C H 0.3202 0.5560 0.9729 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.5232(4) 0.6504(4) 0.8575(4) 0.0379(19) Uani 1 1 d . . . . .
H52A H 0.5131 0.6600 0.8168 0.045 Uiso 1 1 calc R . . . .
H52B H 0.4923 0.6948 0.8658 0.045 Uiso 1 1 calc R . . . .
C53 C 0.6203(4) 0.6110(5) 0.9324(3) 0.042(2) Uani 1 1 d . . . . .
H53A H 0.6054 0.5734 0.9523 0.050 Uiso 1 1 calc R . . . .
H53B H 0.5936 0.6527 0.9452 0.050 Uiso 1 1 calc R . . . .
C54 C 0.7002(4) 0.5835(5) 0.9469(3) 0.040(2) Uani 1 1 d . . . . .
H54A H 0.7132 0.6238 0.9371 0.048 Uiso 1 1 calc R . . . .
H54B H 0.7143 0.5573 0.9877 0.048 Uiso 1 1 calc R . . . .
C55 C 0.6118(5) 0.6977(4) 0.8408(4) 0.044(2) Uani 1 1 d . . . . .
H55A H 0.6577 0.6926 0.8569 0.053 Uiso 1 1 calc R . . . .
H55B H 0.5718 0.7399 0.8467 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6130(5) 0.7092(5) 0.7782(4) 0.051(2) Uani 1 1 d . . . . .
H56A H 0.5644 0.7230 0.7604 0.061 Uiso 1 1 calc R . . . .
H56B H 0.6271 0.7478 0.7600 0.061 Uiso 1 1 calc R . . . .
C57 C 0.6780(4) 0.5627(5) 0.5334(3) 0.0368(19) Uani 1 1 d . . . . .
C58 C 0.6372(5) 0.6374(6) 0.5059(4) 0.055(3) Uani 1 1 d . . . . .
C59 C 0.5792(7) 0.6616(7) 0.4655(5) 0.091(4) Uani 1 1 d . . . . .
H59 H 0.5526 0.7116 0.4473 0.110 Uiso 1 1 calc R . . . .
C60 C 0.5579(8) 0.6151(8) 0.4501(6) 0.103(5) Uani 1 1 d . . . . .
C61 C 0.5980(7) 0.5419(7) 0.4781(4) 0.077(4) Uani 1 1 d . . . . .
H61 H 0.5846 0.5094 0.4695 0.092 Uiso 1 1 calc R . . . .
C62 C 0.6583(5) 0.5146(6) 0.5191(4) 0.058(3) Uani 1 1 d . . . . .
C63 C 0.6977(5) 0.4377(6) 0.5456(3) 0.051(2) Uani 1 1 d . . . . .
C64 C 0.6752(7) 0.3885(6) 0.5312(5) 0.088(4) Uani 1 1 d . . . . .
H64A H 0.6224 0.4090 0.5266 0.132 Uiso 1 1 calc GR . . . .
H64B H 0.6951 0.3423 0.5614 0.132 Uiso 1 1 calc GR . . . .
H64C H 0.6933 0.3818 0.4959 0.132 Uiso 1 1 calc GR . . . .
C65 C 0.4902(11) 0.6453(11) 0.4080(8) 0.191(11) Uani 1 1 d . . . . .
H65A H 0.5004 0.6650 0.3699 0.287 Uiso 1 1 calc GR . . . .
H65B H 0.4501 0.6832 0.4179 0.287 Uiso 1 1 calc GR . . . .
H65C H 0.4770 0.6070 0.4094 0.287 Uiso 1 1 calc GR . . . .
C66 C 0.6569(5) 0.6889(5) 0.5199(3) 0.044(2) Uani 1 1 d . . . . .
H66A H 0.6245 0.7380 0.4955 0.052 Uiso 1 1 calc R . . . .
H66B H 0.7069 0.6791 0.5115 0.052 Uiso 1 1 calc R . . . .
C67 C 0.6678(5) 0.7425(4) 0.5864(3) 0.042(2) Uani 1 1 d . . . . .
H67A H 0.6270 0.7895 0.5668 0.050 Uiso 1 1 calc R . . . .
H67B H 0.7116 0.7408 0.5685 0.050 Uiso 1 1 calc R . . . .
C68 C 0.6796(5) 0.7352(5) 0.6482(3) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.7056 0.7628 0.6515 0.052 Uiso 1 1 calc R . . . .
H68B H 0.6323 0.7551 0.6623 0.052 Uiso 1 1 calc R . . . .
C69 C 0.5800(4) 0.6955(5) 0.5968(4) 0.053(3) Uani 1 1 d . . . . .
H69A H 0.5672 0.7243 0.6224 0.064 Uiso 1 1 calc R . . . .
H69B H 0.5441 0.7232 0.5628 0.064 Uiso 1 1 calc R . . . .
C70 C 0.5741(5) 0.6291(6) 0.6249(5) 0.072(4) Uani 1 1 d . . . . .
H70A H 0.5309 0.6398 0.6453 0.087 Uiso 1 1 calc R . . . .
H70B H 0.5676 0.6093 0.5962 0.087 Uiso 1 1 calc R . . . .
C71 C 1.0801(4) 0.5384(5) 0.6648(3) 0.0331(18) Uani 1 1 d . . . . .
C72 C 1.1539(4) 0.5028(5) 0.6589(3) 0.0384(19) Uani 1 1 d . . . . .
C73 C 1.2025(5) 0.5257(5) 0.6742(3) 0.047(2) Uani 1 1 d . . . . .
H73 H 1.2519 0.5030 0.6689 0.057 Uiso 1 1 calc R . . . .
C74 C 1.1797(5) 0.5803(6) 0.6967(4) 0.053(3) Uani 1 1 d . . . . .
C75 C 1.1064(5) 0.6174(5) 0.6994(4) 0.048(2) Uani 1 1 d . . . . .
H75 H 1.0901 0.6572 0.7125 0.058 Uiso 1 1 calc R . . . .
C76 C 1.0553(4) 0.5979(5) 0.6832(3) 0.0369(19) Uani 1 1 d . . . . .
C77 C 0.9772(4) 0.6446(5) 0.6828(3) 0.0364(18) Uani 1 1 d . . . . .
C78 C 0.9521(6) 0.7215(5) 0.6743(5) 0.061(3) Uani 1 1 d . . . . .
H78A H 0.9478 0.7290 0.7110 0.092 Uiso 1 1 calc GR . . . .
H78B H 0.9049 0.7492 0.6514 0.092 Uiso 1 1 calc GR . . . .
H78C H 0.9869 0.7371 0.6551 0.092 Uiso 1 1 calc GR . . . .
C79 C 1.2320(5) 0.6029(7) 0.7152(5) 0.066(3) Uani 1 1 d . . . . .
H79A H 1.2574 0.6163 0.6835 0.099 Uiso 1 1 calc GR . . . .
H79B H 1.2671 0.5632 0.7461 0.099 Uiso 1 1 calc GR . . . .
H79C H 1.2055 0.6439 0.7282 0.099 Uiso 1 1 calc GR . . . .
C80 C 1.1788(4) 0.4425(5) 0.6359(3) 0.0355(18) Uani 1 1 d . . . . .
H80A H 1.2317 0.4231 0.6353 0.043 Uiso 1 1 calc R . . . .
H80B H 1.1686 0.4039 0.6614 0.043 Uiso 1 1 calc R . . . .
C81 C 1.1634(4) 0.5156(5) 0.5375(3) 0.0350(18) Uani 1 1 d . . . . .
H81A H 1.2128 0.4905 0.5283 0.042 Uiso 1 1 calc R . . . .
H81B H 1.1632 0.5506 0.5547 0.042 Uiso 1 1 calc R . . . .
C82 C 1.1103(4) 0.5551(4) 0.4833(3) 0.0334(17) Uani 1 1 d . . . . .
H82A H 1.1184 0.5960 0.4597 0.040 Uiso 1 1 calc R . . . .
H82B H 1.1180 0.5225 0.4614 0.040 Uiso 1 1 calc R . . . .
C83 C 1.1597(4) 0.4008(4) 0.5607(3) 0.0354(18) Uani 1 1 d . . . . .
H83A H 1.2108 0.3657 0.5734 0.042 Uiso 1 1 calc R . . . .
H83B H 1.1522 0.4157 0.5191 0.042 Uiso 1 1 calc R . . . .
C84 C 1.1109(4) 0.3664(4) 0.5858(3) 0.0330(17) Uani 1 1 d . . . . .
H84A H 1.1165 0.3294 0.5690 0.040 Uiso 1 1 calc R . . . .
H84B H 1.1255 0.3428 0.6269 0.040 Uiso 1 1 calc R . . . .
C85 C 1.0360(4) 0.5095(5) 0.8159(3) 0.040(2) Uani 1 1 d . . . . .
C86 C 1.0186(5) 0.5726(6) 0.8283(3) 0.046(2) Uani 1 1 d . . . . .
C87 C 1.0757(5) 0.5846(6) 0.8446(4) 0.057(3) Uani 1 1 d . . . . .
H87 H 1.0646 0.6276 0.8522 0.068 Uiso 1 1 calc R . . . .
C88 C 1.1470(5) 0.5358(7) 0.8498(4) 0.064(3) Uani 1 1 d . . . . .
C89 C 1.1626(5) 0.4753(6) 0.8370(4) 0.054(3) Uani 1 1 d . . . . .
H89 H 1.2117 0.4416 0.8405 0.065 Uiso 1 1 calc R . . . .
C90 C 1.1083(4) 0.4611(5) 0.8186(3) 0.042(2) Uani 1 1 d . . . . .
C91 C 1.1316(4) 0.3961(5) 0.8018(3) 0.041(2) Uani 1 1 d . . . . .
C92 C 1.2024(4) 0.3325(6) 0.8268(4) 0.055(3) Uani 1 1 d . . . . .
H92A H 1.2386 0.3335 0.8009 0.082 Uiso 1 1 calc GR . . . .
H92B H 1.1970 0.2887 0.8333 0.082 Uiso 1 1 calc GR . . . .
H92C H 1.2180 0.3338 0.8627 0.082 Uiso 1 1 calc GR . . . .
C93 C 1.2069(6) 0.5501(9) 0.8696(5) 0.091(5) Uani 1 1 d . . . . .
H93A H 1.2045 0.5473 0.9092 0.136 Uiso 1 1 calc GR . . . .
H93B H 1.2004 0.5979 0.8468 0.136 Uiso 1 1 calc GR . . . .
H93C H 1.2541 0.5144 0.8655 0.136 Uiso 1 1 calc GR . . . .
C94 C 0.9427(5) 0.6269(5) 0.8228(4) 0.046(2) Uani 1 1 d . . . . .
H94A H 0.9205 0.6435 0.7836 0.055 Uiso 1 1 calc R . . . .
H94B H 0.9421 0.6685 0.8308 0.055 Uiso 1 1 calc R . . . .
C95 C 0.9283(5) 0.5746(6) 0.9207(3) 0.049(2) Uani 1 1 d . . . . .
H95A H 0.9227 0.6162 0.9314 0.059 Uiso 1 1 calc R . . . .
H95B H 0.9804 0.5419 0.9253 0.059 Uiso 1 1 calc R . . . .
C96 C 0.8889(5) 0.5359(5) 0.9589(3) 0.044(2) Uani 1 1 d . . . . .
H96A H 0.9183 0.5066 0.9960 0.053 Uiso 1 1 calc R . . . .
H96B H 0.8421 0.5714 0.9649 0.053 Uiso 1 1 calc R . . . .
C97 C 0.8223(5) 0.6527(6) 0.8499(4) 0.055(2) Uani 0.44(2) 1 d D U P A 1
H97A H 0.7957 0.6280 0.8731 0.067 Uiso 0.44(2) 1 calc R . P A 1
H97B H 0.8079 0.6599 0.8104 0.067 Uiso 0.44(2) 1 calc R . P A 1
C97' C 0.8223(5) 0.6527(6) 0.8499(4) 0.055(2) Uani 0.56(2) 1 d D U P A 2
H97C H 0.7914 0.6310 0.8698 0.067 Uiso 0.56(2) 1 calc R . P A 2
H97D H 0.8067 0.6701 0.8089 0.067 Uiso 0.56(2) 1 calc R . P A 2
C98 C 0.7874(19) 0.7270(11) 0.8546(11) 0.078(8) Uani 0.44(2) 1 d D U P A 1
H98A H 0.8163 0.7532 0.8393 0.093 Uiso 0.44(2) 1 calc R . P A 1
H98B H 0.7379 0.7550 0.8344 0.093 Uiso 0.44(2) 1 calc R . P A 1
C98' C 0.8134(9) 0.7148(12) 0.8687(13) 0.084(9) Uani 0.56(2) 1 d D U P A 2
H98C H 0.8324 0.6979 0.9088 0.101 Uiso 0.56(2) 1 calc R . P A 2
H98D H 0.8391 0.7409 0.8459 0.101 Uiso 0.56(2) 1 calc R . P A 2
C200 C 0.9334(3) 0.3646(4) 0.8328(3) 0.0258(15) Uani 1 1 d . U . . .
C201 C 0.7613(4) 0.3760(4) 0.8603(3) 0.0242(14) Uani 1 1 d . U . . .
C202 C 0.8011(3) 0.5304(4) 0.7654(3) 0.0234(14) Uani 1 1 d . U . . .
C203 C 0.7914(4) 0.3988(4) 0.7103(3) 0.0221(14) Uani 1 1 d . U . . .
C204 C 0.8768(4) 0.5790(4) 0.5887(3) 0.0281(15) Uani 1 1 d . U . . .
O45 O 1.0975(9) 0.7405(10) 0.7740(10) 0.262(12) Uani 1 1 d D U . . .
O46 O 0.9767(9) 0.7922(9) 0.7835(5) 0.188(6) Uani 1 1 d D U . . .
O47 O 1.0441(10) 0.8506(10) 0.7808(8) 0.235(8) Uani 1 1 d D U . . .
N20 N 1.0406(9) 0.7912(9) 0.7792(6) 0.187(7) Uani 1 1 d D U . . .
O100 O 0.4491(5) 0.5506(6) 0.5923(4) 0.116(4) Uani 1 1 d . . . . .
H100 H 0.4922 0.5347 0.6056 0.174 Uiso 1 1 calc R . . . .
C100 C 0.4104(7) 0.5324(13) 0.6346(5) 0.165(11) Uani 1 1 d . . . . .
H10C H 0.4214 0.5427 0.6675 0.247 Uiso 1 1 calc GR . . . .
H10D H 0.4236 0.4813 0.6449 0.247 Uiso 1 1 calc GR . . . .
H10E H 0.3586 0.5601 0.6214 0.247 Uiso 1 1 calc GR . . . .
O101 O 1.0746(11) 0.3779(8) 0.9466(4) 0.196(7) Uani 1 1 d . U . . .
H101 H 1.0297 0.3986 0.9375 0.235 Uiso 1 1 calc R . . . .
C101 C 1.0927(7) 0.3156(8) 0.9872(4) 0.091(4) Uani 1 1 d . U . . .
H10F H 1.1449 0.2923 0.9989 0.137 Uiso 1 1 calc GR . . . .
H10G H 1.0798 0.2849 0.9732 0.137 Uiso 1 1 calc GR . . . .
H10H H 1.0668 0.3238 1.0196 0.137 Uiso 1 1 calc GR . . . .
O102 O 0.6437(8) 0.1323(9) 1.0093(6) 0.195(7) Uani 1 1 d . U . . .
H102 H 0.6150 0.1460 1.0321 0.234 Uiso 1 1 calc R . . . .
C102 C 0.7164(8) 0.1235(9) 1.0273(6) 0.107(5) Uiso 1 1 d . U . . .
H10I H 0.7104 0.1617 1.0423 0.161 Uiso 1 1 calc GR . . . .
H10J H 0.7439 0.1261 0.9949 0.161 Uiso 1 1 calc GR . . . .
H10K H 0.7424 0.0770 1.0566 0.161 Uiso 1 1 calc GR . . . .
O103 O 0.5897(4) 0.4678(5) 0.6377(2) 0.067(2) Uani 1 1 d . . . . .
H10O H 0.5905 0.4356 0.6663 0.080 Uiso 1 1 d DG . . . .
H10P H 0.6131 0.4869 0.6463 0.080 Uiso 1 1 d DG . . . .
O104 O 0.7860(7) 0.2338(9) 1.1988(7) 0.195(7) Uani 1 1 d . . . . .
H104 H 0.8207 0.2437 1.2003 0.234 Uiso 1 1 calc R . . . .
C104 C 0.7287(8) 0.2799(9) 1.2134(7) 0.108(5) Uani 1 1 d . . . . .
H10L H 0.7328 0.2672 1.2545 0.162 Uiso 1 1 calc GR . . . .
H10M H 0.6853 0.2790 1.2000 0.162 Uiso 1 1 calc GR . . . .
H10N H 0.7254 0.3280 1.1966 0.162 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.253(5) . ?
Dy1 O3 2.408(5) . ?
Dy1 O4 2.381(5) . ?
Dy1 O29 2.400(5) . ?
Dy1 O30 2.600(4) . ?
Dy1 O38 2.340(5) . ?
Dy1 O44 2.285(5) . ?
Dy1 N2 2.650(6) . ?
Dy2 O2 2.413(5) . ?
Dy2 O5 2.214(6) . ?
Dy2 O7 2.298(5) . ?
Dy2 O8 2.411(5) . ?
Dy2 O30 2.397(4) . ?
Dy2 O31 2.539(5) . ?
Dy2 O32 2.574(4) . ?
Dy2 O34 2.488(5) . ?
Dy2 N4 2.645(6) . ?
Dy3 O6 2.413(5) . ?
Dy3 O9 2.274(5) . ?
Dy3 O11 2.372(5) . ?
Dy3 O12 2.378(5) . ?
Dy3 O32 2.524(4) . ?
Dy3 O33 2.498(5) . ?
Dy3 O38 2.422(5) . ?
Dy3 O39 2.391(5) . ?
Dy3 N6 2.715(6) . ?
Dy4 O10 2.397(5) . ?
Dy4 O13 2.253(4) . ?
Dy4 O15 2.400(5) . ?
Dy4 O16 2.351(5) . ?
Dy4 O33 2.548(5) . ?
Dy4 O34 2.522(5) . ?
Dy4 O35 2.523(4) . ?
Dy4 O36 2.421(4) . ?
Dy5 O17 2.254(5) . ?
Dy5 O19 2.330(5) . ?
Dy5 O20 2.442(5) . ?
Dy5 O36 2.501(5) . ?
Dy5 O37 2.541(4) . ?
Dy5 O40 2.406(5) . ?
Dy5 O41 2.570(4) . ?
Dy5 O42 2.407(5) . ?
Dy6 O21 2.282(4) . ?
Dy6 O25 2.340(4) . ?
Dy6 O29 2.319(4) . ?
Dy6 O37 2.324(5) . ?
Dy6 O41 2.333(4) . ?
Dy6 O44 2.361(5) . ?
Dy6 N11 2.596(6) . ?
Dy6 N13 2.518(6) . ?
Zn1 O25 2.020(4) . ?
Zn1 O27 2.031(5) . ?
Zn1 O31 2.079(5) . ?
Zn1 O35 2.004(4) . ?
Zn1 N14 2.182(7) . ?
Zn2 O21 2.016(4) . ?
Zn2 O23 2.068(5) . ?
Zn2 O24 2.003(5) . ?
Zn2 O43 1.988(5) . ?
Zn2 N12 2.173(6) . ?
O1 C1 1.319(9) . ?
O2 N1 1.332(8) . ?
O3 C12 1.427(9) . ?
O4 H4 0.8400 . ?
O4 C14 1.429(10) . ?
O5 C15 1.332(9) . ?
O6 N3 1.350(8) . ?
O7 H7 0.8400 . ?
O7 C26 1.424(9) . ?
O8 C28 1.433(9) . ?
O9 C29 1.337(8) . ?
O10 N5 1.349(8) . ?
O11 H11 0.8400 . ?
O11 H11 0.8400 . ?
O11 C40 1.445(8) . ?
O12 H12 0.8400 . ?
O12 C42 1.436(9) . ?
O13 C43 1.341(8) . ?
O14 H14 0.8400 . ?
O14 N7 1.334(8) . ?
O15 H15 0.8400 . ?
O15 H15 0.8400 . ?
O15 C54 1.433(9) . ?
O16 C56 1.425(10) . ?
O17 C57 1.331(8) . ?
O18 H18 0.8400 . ?
O18 N9 1.323(9) . ?
O19 H19 0.8400 . ?
O19 C68 1.417(10) . ?
O20 H20 0.8400 . ?
O20 C70 1.430(10) . ?
O21 C71 1.360(8) . ?
O22 H22 0.8400 . ?
O22 N11 1.420(8) . ?
O23 H23 0.8400 . ?
O23 C82 1.412(8) . ?
O24 C84 1.438(9) . ?
O25 C85 1.364(8) . ?
O26 H26 0.8400 . ?
O26 N13 1.395(8) . ?
O27 C96 1.426(9) . ?
O28 H28 0.8400 . ?
O28 C98 1.437(9) . ?
O28' H28' 0.8400 . ?
O28' C98' 1.436(9) . ?
O29 C200 1.297(8) . ?
O30 C200 1.278(9) . ?
O31 C200 1.273(8) . ?
O32 C201 1.292(9) . ?
O33 C201 1.278(8) . ?
O34 C201 1.275(8) . ?
O35 C202 1.277(7) . ?
O36 C202 1.291(7) . ?
O37 C202 1.287(8) . ?
O38 C203 1.308(8) . ?
O39 C203 1.274(8) . ?
O40 C203 1.274(8) . ?
O41 C204 1.286(8) . ?
O42 C204 1.295(9) . ?
O43 C204 1.264(8) . ?
O44 H44 0.77(8) . ?
N1 H1 0.81(4) . ?
N1 C7 1.302(11) . ?
N2 C10 1.485(10) . ?
N2 C11 1.465(10) . ?
N2 C13 1.481(11) . ?
N3 H3 0.81(4) . ?
N3 C21 1.298(10) . ?
N4 C24 1.482(12) . ?
N4 C25 1.489(11) . ?
N4 C27 1.474(9) . ?
N5 H5 0.81(4) . ?
N5 C35 1.300(9) . ?
N6 C38 1.491(10) . ?
N6 C39 1.459(9) . ?
N6 C41 1.503(10) . ?
N7 H7A 0.80(4) . ?
N7 C49 1.301(9) . ?
N8 C52 1.520(9) . ?
N8 C53 1.485(10) . ?
N8 C55 1.499(10) . ?
N9 H9 0.81(4) . ?
N9 C63 1.277(10) . ?
N10 C66 1.494(10) . ?
N10 C67 1.478(11) . ?
N10 C69 1.477(10) . ?
N11 C77 1.301(9) . ?
N12 C80 1.488(9) . ?
N12 C81 1.476(9) . ?
N12 C83 1.472(10) . ?
N13 C91 1.285(9) . ?
N14 C94 1.500(10) . ?
N14 C95 1.461(10) . ?
N14 C97 1.473(12) . ?
N14 C97' 1.473(12) . ?
C1 C2 1.413(12) . ?
C1 C6 1.422(11) . ?
C2 C3 1.379(13) . ?
C2 C10 1.515(12) . ?
C3 H3A 0.9500 . ?
C3 C4 1.400(15) . ?
C4 C5 1.369(16) . ?
C4 C9 1.506(15) . ?
C5 H5A 0.9500 . ?
C5 C6 1.417(13) . ?
C6 C7 1.466(12) . ?
C7 C8 1.512(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.475(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.420(11) . ?
C15 C20 1.354(13) . ?
C16 C17 1.388(13) . ?
C16 C24 1.493(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(15) . ?
C18 C19 1.366(13) . ?
C18 C23 1.510(13) . ?
C19 H19A 0.9500 . ?
C19 C20 1.428(12) . ?
C20 C21 1.485(12) . ?
C21 C22 1.484(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.490(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.389(11) . ?
C29 C34 1.417(12) . ?
C30 C31 1.367(11) . ?
C30 C38 1.510(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(14) . ?
C32 C33 1.379(14) . ?
C32 C37 1.535(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(10) . ?
C34 C35 1.479(12) . ?
C35 C36 1.471(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.513(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.384(11) . ?
C43 C48 1.425(10) . ?
C44 C45 1.397(10) . ?
C44 C52 1.523(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(11) . ?
C46 C47 1.378(11) . ?
C46 C51 1.517(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(10) . ?
C48 C49 1.452(11) . ?
C49 C50 1.470(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.507(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.422(13) . ?
C57 C62 1.423(12) . ?
C58 C59 1.393(13) . ?
C58 C66 1.492(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.425(17) . ?
C60 C61 1.398(18) . ?
C60 C65 1.544(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.427(13) . ?
C62 C63 1.454(14) . ?
C63 C64 1.484(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.526(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.467(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.410(11) . ?
C71 C76 1.402(11) . ?
C72 C73 1.411(10) . ?
C72 C80 1.491(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(13) . ?
C74 C75 1.389(13) . ?
C74 C79 1.507(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.409(10) . ?
C76 C77 1.492(11) . ?
C77 C78 1.482(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.535(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.520(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.407(13) . ?
C85 C90 1.400(12) . ?
C86 C87 1.412(10) . ?
C86 C94 1.483(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(14) . ?
C88 C89 1.364(15) . ?
C88 C93 1.534(12) . ?
C89 H89 0.9500 . ?
C89 C90 1.413(10) . ?
C90 C91 1.488(13) . ?
C91 C92 1.495(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.533(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.52(2) . ?
C97' H97C 0.9900 . ?
C97' H97D 0.9900 . ?
C97' C98' 1.514(18) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98' H98C 0.9900 . ?
C98' H98D 0.9900 . ?
O45 N20 1.261(14) . ?
O46 N20 1.314(14) . ?
O47 N20 1.349(15) . ?
O100 H100 0.8400 . ?
O100 C100 1.375(16) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
O101 H101 0.8400 . ?
O101 C101 1.333(16) . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
O102 H102 0.8400 . ?
O102 C102 1.496(18) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
O103 H10O 0.8339 . ?
O103 H10P 0.8333 . ?
O104 H104 0.8400 . ?
O104 C104 1.316(17) . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 137.41(17) . . ?
O1 Dy1 O4 85.71(19) . . ?
O1 Dy1 O29 83.56(18) . . ?
O1 Dy1 O30 68.76(15) . . ?
O1 Dy1 O38 137.19(16) . . ?
O1 Dy1 O44 91.38(17) . . ?
O1 Dy1 N2 72.0(2) . . ?
O3 Dy1 O30 148.81(15) . . ?
O3 Dy1 N2 65.48(19) . . ?
O4 Dy1 O3 81.00(18) . . ?
O4 Dy1 O29 137.57(16) . . ?
O4 Dy1 O30 85.86(16) . . ?
O4 Dy1 N2 67.53(19) . . ?
O29 Dy1 O3 131.40(16) . . ?
O29 Dy1 O30 52.04(15) . . ?
O29 Dy1 N2 144.14(18) . . ?
O30 Dy1 N2 133.76(18) . . ?
O38 Dy1 O3 77.66(16) . . ?
O38 Dy1 O4 75.65(17) . . ?
O38 Dy1 O29 84.96(16) . . ?
O38 Dy1 O30 71.70(14) . . ?
O38 Dy1 N2 130.71(19) . . ?
O44 Dy1 O3 83.60(17) . . ?
O44 Dy1 O4 153.64(17) . . ?
O44 Dy1 O29 67.68(16) . . ?
O44 Dy1 O30 117.43(16) . . ?
O44 Dy1 O38 121.55(17) . . ?
O44 Dy1 N2 86.64(19) . . ?
O2 Dy2 O31 72.31(18) . . ?
O2 Dy2 O32 138.53(17) . . ?
O2 Dy2 O34 143.40(18) . . ?
O2 Dy2 N4 73.76(18) . . ?
O5 Dy2 O2 80.7(2) . . ?
O5 Dy2 O7 140.77(19) . . ?
O5 Dy2 O8 84.17(19) . . ?
O5 Dy2 O30 81.11(17) . . ?
O5 Dy2 O31 130.92(16) . . ?
O5 Dy2 O32 76.06(17) . . ?
O5 Dy2 O34 127.36(17) . . ?
O5 Dy2 N4 75.7(2) . . ?
O7 Dy2 O2 78.9(2) . . ?
O7 Dy2 O8 89.42(19) . . ?
O7 Dy2 O30 124.43(18) . . ?
O7 Dy2 O31 72.72(17) . . ?
O7 Dy2 O32 138.08(19) . . ?
O7 Dy2 O34 87.11(18) . . ?
O7 Dy2 N4 66.6(2) . . ?
O8 Dy2 O2 138.57(16) . . ?
O8 Dy2 O31 141.39(17) . . ?
O8 Dy2 O32 72.49(15) . . ?
O8 Dy2 O34 73.96(16) . . ?
O8 Dy2 N4 65.17(17) . . ?
O30 Dy2 O2 74.99(15) . . ?
O30 Dy2 O8 139.92(16) . . ?
O30 Dy2 O31 52.92(16) . . ?
O30 Dy2 O32 67.85(15) . . ?
O30 Dy2 O34 85.94(15) . . ?
O30 Dy2 N4 143.50(18) . . ?
O31 Dy2 O32 98.07(14) . . ?
O31 Dy2 N4 130.79(19) . . ?
O32 Dy2 N4 130.72(18) . . ?
O34 Dy2 O31 71.26(15) . . ?
O34 Dy2 O32 51.95(15) . . ?
O34 Dy2 N4 130.55(18) . . ?
O6 Dy3 O32 75.46(17) . . ?
O6 Dy3 O33 127.72(16) . . ?
O6 Dy3 O38 82.40(17) . . ?
O6 Dy3 N6 78.25(19) . . ?
O9 Dy3 O6 149.63(17) . . ?
O9 Dy3 O11 85.08(18) . . ?
O9 Dy3 O12 94.3(2) . . ?
O9 Dy3 O32 122.37(17) . . ?
O9 Dy3 O33 75.17(15) . . ?
O9 Dy3 O38 123.49(17) . . ?
O9 Dy3 O39 69.45(16) . . ?
O9 Dy3 N6 71.59(19) . . ?
O11 Dy3 O6 78.72(18) . . ?
O11 Dy3 O12 126.19(18) . . ?
O11 Dy3 O32 69.52(16) . . ?
O11 Dy3 O33 84.40(16) . . ?
O11 Dy3 O38 144.70(16) . . ?
O11 Dy3 O39 149.17(18) . . ?
O11 Dy3 N6 64.39(17) . . ?
O12 Dy3 O6 75.46(19) . . ?
O12 Dy3 O32 142.53(18) . . ?
O12 Dy3 O33 147.27(17) . . ?
O12 Dy3 O38 76.19(16) . . ?
O12 Dy3 O39 74.53(18) . . ?
O12 Dy3 N6 64.57(18) . . ?
O32 Dy3 N6 130.28(17) . . ?
O33 Dy3 O32 52.31(15) . . ?
O33 Dy3 N6 135.60(17) . . ?
O38 Dy3 O32 77.01(15) . . ?
O38 Dy3 O33 83.97(15) . . ?
O38 Dy3 N6 139.40(18) . . ?
O39 Dy3 O6 131.75(16) . . ?
O39 Dy3 O32 109.27(15) . . ?
O39 Dy3 O33 72.75(15) . . ?
O39 Dy3 O38 54.22(15) . . ?
O39 Dy3 N6 119.73(16) . . ?
O10 Dy4 O15 151.58(18) . . ?
O10 Dy4 O33 75.57(16) . . ?
O10 Dy4 O34 127.09(16) . . ?
O10 Dy4 O35 130.04(15) . . ?
O10 Dy4 O36 79.82(15) . . ?
O13 Dy4 O10 78.23(17) . . ?
O13 Dy4 O15 85.64(17) . . ?
O13 Dy4 O16 129.49(17) . . ?
O13 Dy4 O33 76.01(16) . . ?
O13 Dy4 O34 81.91(16) . . ?
O13 Dy4 O35 150.54(16) . . ?
O13 Dy4 O36 145.48(17) . . ?
O15 Dy4 O33 123.09(17) . . ?
O15 Dy4 O34 72.43(17) . . ?
O15 Dy4 O35 71.39(15) . . ?
O15 Dy4 O36 124.15(15) . . ?
O16 Dy4 O10 75.23(18) . . ?
O16 Dy4 O15 98.23(19) . . ?
O16 Dy4 O33 134.71(16) . . ?
O16 Dy4 O34 147.33(16) . . ?
O16 Dy4 O35 73.51(17) . . ?
O16 Dy4 O36 68.45(16) . . ?
O34 Dy4 O33 52.09(14) . . ?
O34 Dy4 O35 73.86(15) . . ?
O35 Dy4 O33 100.91(14) . . ?
O36 Dy4 O33 72.90(15) . . ?
O36 Dy4 O34 90.57(15) . . ?
O36 Dy4 O35 52.76(14) . . ?
O17 Dy5 O19 140.71(18) . . ?
O17 Dy5 O20 80.05(17) . . ?
O17 Dy5 O36 131.78(17) . . ?
O17 Dy5 O37 149.83(17) . . ?
O17 Dy5 O40 77.38(17) . . ?
O17 Dy5 O41 91.79(15) . . ?
O17 Dy5 O42 84.03(17) . . ?
O19 Dy5 O20 83.52(18) . . ?
O19 Dy5 O36 71.70(17) . . ?
O19 Dy5 O37 68.31(17) . . ?
O19 Dy5 O40 140.09(16) . . ?
O19 Dy5 O41 110.42(17) . . ?
O19 Dy5 O42 84.98(18) . . ?
O20 Dy5 O36 68.23(15) . . ?
O20 Dy5 O37 119.21(15) . . ?
O20 Dy5 O41 164.86(17) . . ?
O36 Dy5 O37 52.31(14) . . ?
O36 Dy5 O41 109.63(14) . . ?
O37 Dy5 O41 63.68(14) . . ?
O40 Dy5 O20 96.14(17) . . ?
O40 Dy5 O36 71.26(15) . . ?
O40 Dy5 O37 77.56(15) . . ?
O40 Dy5 O41 69.49(15) . . ?
O40 Dy5 O42 117.65(16) . . ?
O42 Dy5 O20 138.24(17) . . ?
O42 Dy5 O36 143.14(16) . . ?
O42 Dy5 O37 92.96(16) . . ?
O42 Dy5 O41 52.09(16) . . ?
O21 Dy6 O25 111.44(15) . . ?
O21 Dy6 O29 151.19(18) . . ?
O21 Dy6 O37 132.47(18) . . ?
O21 Dy6 O41 79.04(15) . . ?
O21 Dy6 O44 87.95(17) . . ?
O21 Dy6 N11 67.32(18) . . ?
O21 Dy6 N13 75.74(18) . . ?
O25 Dy6 O44 131.23(18) . . ?
O25 Dy6 N11 74.59(18) . . ?
O25 Dy6 N13 69.80(18) . . ?
O29 Dy6 O25 76.94(16) . . ?
O29 Dy6 O37 75.17(17) . . ?
O29 Dy6 O41 109.19(15) . . ?
O29 Dy6 O44 67.80(16) . . ?
O29 Dy6 N11 139.91(17) . . ?
O29 Dy6 N13 82.15(17) . . ?
O37 Dy6 O25 80.64(15) . . ?
O37 Dy6 O41 70.75(15) . . ?
O37 Dy6 O44 119.20(16) . . ?
O37 Dy6 N11 72.83(18) . . ?
O37 Dy6 N13 146.10(17) . . ?
O41 Dy6 O25 147.44(17) . . ?
O41 Dy6 O44 78.03(17) . . ?
O41 Dy6 N11 82.22(18) . . ?
O41 Dy6 N13 141.79(17) . . ?
O44 Dy6 N11 150.90(17) . . ?
O44 Dy6 N13 72.86(18) . . ?
N13 Dy6 N11 113.0(2) . . ?
O25 Zn1 O27 149.53(19) . . ?
O25 Zn1 O31 95.2(2) . . ?
O25 Zn1 N14 90.4(2) . . ?
O27 Zn1 O31 88.6(2) . . ?
O27 Zn1 N14 79.3(2) . . ?
O31 Zn1 N14 164.4(2) . . ?
O35 Zn1 O25 113.14(18) . . ?
O35 Zn1 O27 97.20(19) . . ?
O35 Zn1 O31 87.62(19) . . ?
O35 Zn1 N14 103.6(2) . . ?
O21 Zn2 O23 131.2(2) . . ?
O21 Zn2 N12 89.3(2) . . ?
O23 Zn2 N12 81.0(2) . . ?
O24 Zn2 O21 107.6(2) . . ?
O24 Zn2 O23 118.6(2) . . ?
O24 Zn2 N12 83.9(2) . . ?
O43 Zn2 O21 94.38(19) . . ?
O43 Zn2 O23 85.4(2) . . ?
O43 Zn2 O24 109.0(2) . . ?
O43 Zn2 N12 164.6(2) . . ?
C1 O1 Dy1 147.3(5) . . ?
N1 O2 Dy2 118.6(4) . . ?
C12 O3 Dy1 124.7(5) . . ?
Dy1 O4 H4 113.0 . . ?
C14 O4 Dy1 121.1(5) . . ?
C14 O4 H4 109.5 . . ?
C15 O5 Dy2 137.1(5) . . ?
N3 O6 Dy3 118.6(4) . . ?
Dy2 O7 H7 124.1 . . ?
C26 O7 Dy2 126.2(6) . . ?
C26 O7 H7 109.5 . . ?
C28 O8 Dy2 123.1(4) . . ?
C29 O9 Dy3 136.1(5) . . ?
N5 O10 Dy4 115.5(4) . . ?
Dy3 O11 H11 118.7 . . ?
H11 O11 Dy3 118.7 . . ?
H11 O11 H11 0.0 . . ?
H11 O11 C40 109.5 . . ?
C40 O11 Dy3 126.7(4) . . ?
C40 O11 H11 109.5 . . ?
Dy3 O12 H12 120.5 . . ?
C42 O12 Dy3 128.6(4) . . ?
C42 O12 H12 109.5 . . ?
C43 O13 Dy4 140.8(5) . . ?
N7 O14 H14 109.5 . . ?
Dy4 O15 H15 121.9 . . ?
H15 O15 Dy4 121.9 . . ?
H15 O15 H15 0.0 . . ?
H15 O15 C54 109.5 . . ?
C54 O15 Dy4 127.2(5) . . ?
C54 O15 H15 109.5 . . ?
C56 O16 Dy4 124.2(4) . . ?
C57 O17 Dy5 140.0(5) . . ?
N9 O18 H18 109.5 . . ?
Dy5 O19 H19 111.6 . . ?
C68 O19 Dy5 124.5(4) . . ?
C68 O19 H19 109.5 . . ?
Dy5 O20 H20 102.0 . . ?
C70 O20 Dy5 121.7(5) . . ?
C70 O20 H20 109.5 . . ?
Zn2 O21 Dy6 121.5(2) . . ?
C71 O21 Dy6 122.5(4) . . ?
C71 O21 Zn2 115.9(4) . . ?
N11 O22 H22 109.5 . . ?
Zn2 O23 H23 113.1 . . ?
C82 O23 Zn2 114.5(4) . . ?
C82 O23 H23 109.5 . . ?
C84 O24 Zn2 111.6(4) . . ?
Zn1 O25 Dy6 118.17(19) . . ?
C85 O25 Dy6 124.4(4) . . ?
C85 O25 Zn1 117.3(4) . . ?
N13 O26 H26 109.5 . . ?
C96 O27 Zn1 115.2(5) . . ?
C98 O28 H28 109.5 . . ?
C98' O28' H28' 109.5 . . ?
Dy6 O29 Dy1 109.80(17) . . ?
C200 O29 Dy1 99.5(4) . . ?
C200 O29 Dy6 149.3(4) . . ?
Dy2 O30 Dy1 171.4(2) . . ?
C200 O30 Dy1 90.6(4) . . ?
C200 O30 Dy2 96.8(4) . . ?
Zn1 O31 Dy2 140.1(2) . . ?
C200 O31 Dy2 90.3(4) . . ?
C200 O31 Zn1 124.5(5) . . ?
Dy3 O32 Dy2 160.9(2) . . ?
C201 O32 Dy2 91.7(4) . . ?
C201 O32 Dy3 93.1(4) . . ?
Dy3 O33 Dy4 163.92(19) . . ?
C201 O33 Dy3 94.6(4) . . ?
C201 O33 Dy4 92.5(4) . . ?
Dy2 O34 Dy4 164.3(2) . . ?
C201 O34 Dy2 96.2(4) . . ?
C201 O34 Dy4 93.9(4) . . ?
Zn1 O35 Dy4 143.1(2) . . ?
C202 O35 Dy4 92.1(4) . . ?
C202 O35 Zn1 121.1(4) . . ?
Dy4 O36 Dy5 153.9(2) . . ?
C202 O36 Dy4 96.6(4) . . ?
C202 O36 Dy5 94.2(4) . . ?
Dy6 O37 Dy5 112.48(17) . . ?
C202 O37 Dy5 92.5(4) . . ?
C202 O37 Dy6 138.3(4) . . ?
Dy1 O38 Dy3 150.1(2) . . ?
C203 O38 Dy1 116.0(4) . . ?
C203 O38 Dy3 93.5(4) . . ?
C203 O39 Dy3 95.8(4) . . ?
C203 O40 Dy5 123.9(4) . . ?
Dy6 O41 Dy5 111.10(16) . . ?
C204 O41 Dy5 91.7(4) . . ?
C204 O41 Dy6 129.1(4) . . ?
C204 O42 Dy5 99.1(4) . . ?
C204 O43 Zn2 122.4(5) . . ?
Dy1 O44 Dy6 112.39(19) . . ?
Dy1 O44 H44 118(6) . . ?
Dy6 O44 H44 112(6) . . ?
O2 N1 H1 115(7) . . ?
C7 N1 O2 126.0(7) . . ?
C7 N1 H1 118(7) . . ?
C10 N2 Dy1 111.6(5) . . ?
C11 N2 Dy1 107.8(5) . . ?
C11 N2 C10 105.4(6) . . ?
C11 N2 C13 113.2(7) . . ?
C13 N2 Dy1 109.2(5) . . ?
C13 N2 C10 109.6(7) . . ?
O6 N3 H3 115(7) . . ?
C21 N3 O6 126.5(7) . . ?
C21 N3 H3 118(7) . . ?
C24 N4 Dy2 110.0(5) . . ?
C24 N4 C25 108.1(6) . . ?
C25 N4 Dy2 105.8(5) . . ?
C27 N4 Dy2 113.3(4) . . ?
C27 N4 C24 110.9(7) . . ?
C27 N4 C25 108.5(7) . . ?
O10 N5 H5 119(6) . . ?
C35 N5 O10 125.6(7) . . ?
C35 N5 H5 115(6) . . ?
C38 N6 Dy3 113.5(5) . . ?
C38 N6 C41 107.5(6) . . ?
C39 N6 Dy3 110.3(4) . . ?
C39 N6 C38 111.5(6) . . ?
C39 N6 C41 109.1(6) . . ?
C41 N6 Dy3 104.7(4) . . ?
O14 N7 H7A 130(6) . . ?
C49 N7 O14 124.5(6) . . ?
C49 N7 H7A 106(6) . . ?
C53 N8 C52 109.9(6) . . ?
C53 N8 C55 110.1(6) . . ?
C55 N8 C52 107.5(6) . . ?
O18 N9 H9 120(6) . . ?
C63 N9 O18 124.4(7) . . ?
C63 N9 H9 115(6) . . ?
C67 N10 C66 107.0(6) . . ?
C69 N10 C66 112.2(7) . . ?
C69 N10 C67 109.9(7) . . ?
O22 N11 Dy6 120.4(4) . . ?
C77 N11 Dy6 128.6(6) . . ?
C77 N11 O22 110.6(6) . . ?
C80 N12 Zn2 112.5(4) . . ?
C81 N12 Zn2 106.0(5) . . ?
C81 N12 C80 110.9(6) . . ?
C83 N12 Zn2 103.5(4) . . ?
C83 N12 C80 111.8(6) . . ?
C83 N12 C81 111.7(6) . . ?
O26 N13 Dy6 113.5(4) . . ?
C91 N13 Dy6 134.6(6) . . ?
C91 N13 O26 111.5(6) . . ?
C94 N14 Zn1 112.1(5) . . ?
C95 N14 Zn1 100.9(6) . . ?
C95 N14 C94 111.1(6) . . ?
C95 N14 C97 113.6(7) . . ?
C95 N14 C97' 113.6(7) . . ?
C97 N14 Zn1 109.5(5) . . ?
C97 N14 C94 109.5(7) . . ?
C97' N14 Zn1 109.5(5) . . ?
C97' N14 C94 109.5(7) . . ?
O1 C1 C2 120.2(7) . . ?
O1 C1 C6 123.0(7) . . ?
C2 C1 C6 116.8(7) . . ?
C1 C2 C10 119.4(7) . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 C10 119.0(8) . . ?
C2 C3 H3A 118.8 . . ?
C2 C3 C4 122.3(10) . . ?
C4 C3 H3A 118.8 . . ?
C3 C4 C9 120.7(11) . . ?
C5 C4 C3 116.8(9) . . ?
C5 C4 C9 122.5(11) . . ?
C4 C5 H5A 118.4 . . ?
C4 C5 C6 123.2(9) . . ?
C6 C5 H5A 118.4 . . ?
C1 C6 C7 121.2(7) . . ?
C5 C6 C1 119.4(8) . . ?
C5 C6 C7 119.4(8) . . ?
N1 C7 C6 119.1(7) . . ?
N1 C7 C8 119.0(8) . . ?
C6 C7 C8 121.8(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C2 118.1(6) . . ?
N2 C10 H10A 107.8 . . ?
N2 C10 H10B 107.8 . . ?
C2 C10 H10A 107.8 . . ?
C2 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
N2 C11 C12 113.2(6) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O3 C12 C11 109.5(7) . . ?
O3 C12 H12A 109.8 . . ?
O3 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
N2 C13 C14 114.0(7) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O4 C14 C13 107.8(7) . . ?
O4 C14 H14A 110.2 . . ?
O4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O5 C15 C16 119.2(8) . . ?
O5 C15 C20 120.9(7) . . ?
C20 C15 C16 119.9(8) . . ?
C15 C16 C24 119.8(8) . . ?
C17 C16 C15 118.6(10) . . ?
C17 C16 C24 121.6(8) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.0(9) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C23 121.4(10) . . ?
C19 C18 C17 116.7(9) . . ?
C19 C18 C23 121.8(11) . . ?
C18 C19 H19A 118.7 . . ?
C18 C19 C20 122.6(10) . . ?
C20 C19 H19A 118.7 . . ?
C15 C20 C19 119.1(8) . . ?
C15 C20 C21 124.4(8) . . ?
C19 C20 C21 116.4(9) . . ?
N3 C21 C20 116.1(8) . . ?
N3 C21 C22 118.3(8) . . ?
C22 C21 C20 125.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C16 115.2(7) . . ?
N4 C24 H24A 108.5 . . ?
N4 C24 H24B 108.5 . . ?
C16 C24 H24A 108.5 . . ?
C16 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 C26 110.5(6) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
O7 C26 C25 109.8(7) . . ?
O7 C26 H26A 109.7 . . ?
O7 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
N4 C27 C28 111.4(6) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
O8 C28 C27 108.1(6) . . ?
O8 C28 H28A 110.1 . . ?
O8 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O9 C29 C30 120.4(7) . . ?
O9 C29 C34 120.3(7) . . ?
C30 C29 C34 119.2(7) . . ?
C29 C30 C38 116.9(7) . . ?
C31 C30 C29 120.0(8) . . ?
C31 C30 C38 123.0(8) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(9) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 118.1(8) . . ?
C31 C32 C37 122.6(10) . . ?
C33 C32 C37 119.2(10) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(9) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C35 123.0(6) . . ?
C33 C34 C29 118.2(8) . . ?
C33 C34 C35 118.7(8) . . ?
N5 C35 C34 116.5(7) . . ?
N5 C35 C36 120.2(8) . . ?
C36 C35 C34 123.3(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C30 115.8(6) . . ?
N6 C38 H38A 108.3 . . ?
N6 C38 H38B 108.3 . . ?
C30 C38 H38A 108.3 . . ?
C30 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
N6 C39 H39A 109.2 . . ?
N6 C39 H39B 109.2 . . ?
N6 C39 C40 112.2(7) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O11 C40 C39 106.9(6) . . ?
O11 C40 H40A 110.3 . . ?
O11 C40 H40B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
N6 C41 H41A 109.2 . . ?
N6 C41 H41B 109.2 . . ?
N6 C41 C42 112.0(7) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
O12 C42 C41 106.9(6) . . ?
O12 C42 H42A 110.3 . . ?
O12 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O13 C43 C44 120.9(7) . . ?
O13 C43 C48 119.2(7) . . ?
C44 C43 C48 119.8(7) . . ?
C43 C44 C45 119.6(7) . . ?
C43 C44 C52 124.6(6) . . ?
C45 C44 C52 115.6(7) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(8) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C51 121.7(8) . . ?
C47 C46 C45 116.9(7) . . ?
C47 C46 C51 121.4(7) . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.3(7) . . ?
C48 C47 H47 118.4 . . ?
C43 C48 C49 123.5(6) . . ?
C47 C48 C43 117.8(7) . . ?
C47 C48 C49 118.7(7) . . ?
N7 C49 C48 116.7(7) . . ?
N7 C49 C50 119.0(8) . . ?
C48 C49 C50 124.3(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C44 113.7(6) . . ?
N8 C52 H52A 108.8 . . ?
N8 C52 H52B 108.8 . . ?
C44 C52 H52A 108.8 . . ?
C44 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
N8 C53 H53A 109.6 . . ?
N8 C53 H53B 109.6 . . ?
N8 C53 C54 110.5(6) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O15 C54 C53 107.7(6) . . ?
O15 C54 H54A 110.2 . . ?
O15 C54 H54B 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N8 C55 H55A 109.4 . . ?
N8 C55 H55B 109.4 . . ?
N8 C55 C56 111.1(7) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O16 C56 C55 107.8(7) . . ?
O16 C56 H56A 110.1 . . ?
O16 C56 H56B 110.1 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.5 . . ?
O17 C57 C58 119.6(7) . . ?
O17 C57 C62 121.3(8) . . ?
C58 C57 C62 119.1(7) . . ?
C57 C58 C66 120.1(7) . . ?
C59 C58 C57 119.2(9) . . ?
C59 C58 C66 120.7(10) . . ?
C58 C59 H59 118.4 . . ?
C58 C59 C60 123.3(11) . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C65 120.8(13) . . ?
C61 C60 C59 116.9(9) . . ?
C61 C60 C65 122.2(12) . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(11) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 C61 119.8(10) . . ?
C57 C62 C63 121.8(7) . . ?
C61 C62 C63 118.4(9) . . ?
N9 C63 C62 119.0(8) . . ?
N9 C63 C64 120.0(10) . . ?
C62 C63 C64 121.0(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 H66A 108.9 . . ?
N10 C66 H66B 108.9 . . ?
C58 C66 N10 113.3(7) . . ?
C58 C66 H66A 108.9 . . ?
C58 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N10 C67 H67A 109.2 . . ?
N10 C67 H67B 109.2 . . ?
N10 C67 C68 112.0(7) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
O19 C68 C67 110.8(7) . . ?
O19 C68 H68A 109.5 . . ?
O19 C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
N10 C69 H69A 108.6 . . ?
N10 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 N10 114.7(8) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
O20 C70 C69 112.2(8) . . ?
O20 C70 H70A 109.2 . . ?
O20 C70 H70B 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
O21 C71 C72 118.8(7) . . ?
O21 C71 C76 121.3(6) . . ?
C76 C71 C72 119.9(7) . . ?
C71 C72 C73 119.3(8) . . ?
C71 C72 C80 119.4(7) . . ?
C73 C72 C80 121.3(7) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(8) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 118.8(8) . . ?
C73 C74 C79 121.4(8) . . ?
C75 C74 C79 119.7(9) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.0(8) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C75 118.5(7) . . ?
C71 C76 C77 123.2(6) . . ?
C75 C76 C77 118.2(8) . . ?
N11 C77 C76 117.6(7) . . ?
N11 C77 C78 122.4(8) . . ?
C78 C77 C76 120.0(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C72 113.3(7) . . ?
N12 C80 H80A 108.9 . . ?
N12 C80 H80B 108.9 . . ?
C72 C80 H80A 108.9 . . ?
C72 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
N12 C81 H81A 109.4 . . ?
N12 C81 H81B 109.4 . . ?
N12 C81 C82 111.0(6) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
O23 C82 C81 108.7(5) . . ?
O23 C82 H82A 109.9 . . ?
O23 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
N12 C83 H83A 109.6 . . ?
N12 C83 H83B 109.6 . . ?
N12 C83 C84 110.1(6) . . ?
H83A C83 H83B 108.1 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
O24 C84 C83 111.2(6) . . ?
O24 C84 H84A 109.4 . . ?
O24 C84 H84B 109.4 . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
O25 C85 C86 118.5(7) . . ?
O25 C85 C90 121.2(8) . . ?
C90 C85 C86 120.3(7) . . ?
C85 C86 C87 118.3(9) . . ?
C85 C86 C94 121.5(6) . . ?
C87 C86 C94 120.1(9) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 C86 121.9(10) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 C93 119.9(10) . . ?
C89 C88 C87 118.7(8) . . ?
C89 C88 C93 121.4(10) . . ?
C88 C89 H89 118.8 . . ?
C88 C89 C90 122.3(9) . . ?
C90 C89 H89 118.8 . . ?
C85 C90 C89 118.4(8) . . ?
C85 C90 C91 123.8(7) . . ?
C89 C90 C91 117.8(8) . . ?
N13 C91 C90 117.5(7) . . ?
N13 C91 C92 121.6(8) . . ?
C90 C91 C92 120.7(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N14 C94 H94A 109.1 . . ?
N14 C94 H94B 109.1 . . ?
C86 C94 N14 112.7(8) . . ?
C86 C94 H94A 109.1 . . ?
C86 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
N14 C95 H95A 109.7 . . ?
N14 C95 H95B 109.7 . . ?
N14 C95 C96 109.8(6) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
O27 C96 C95 110.0(6) . . ?
O27 C96 H96A 109.7 . . ?
O27 C96 H96B 109.7 . . ?
C95 C96 H96A 109.7 . . ?
C95 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
N14 C97 H97A 104.7 . . ?
N14 C97 H97B 104.7 . . ?
N14 C97 C98 130.5(16) . . ?
H97A C97 H97B 105.7 . . ?
C98 C97 H97A 104.7 . . ?
C98 C97 H97B 104.7 . . ?
N14 C97' H97C 109.6 . . ?
N14 C97' H97D 109.6 . . ?
N14 C97' C98' 110.1(9) . . ?
H97C C97' H97D 108.1 . . ?
C98' C97' H97C 109.6 . . ?
C98' C97' H97D 109.6 . . ?
O28 C98 C97 103.0(17) . . ?
O28 C98 H98A 111.2 . . ?
O28 C98 H98B 111.2 . . ?
C97 C98 H98A 111.2 . . ?
C97 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
O28' C98' C97' 104.7(14) . . ?
O28' C98' H98C 110.8 . . ?
O28' C98' H98D 110.8 . . ?
C97' C98' H98C 110.8 . . ?
C97' C98' H98D 110.8 . . ?
H98C C98' H98D 108.9 . . ?
O30 C200 O29 117.4(6) . . ?
O31 C200 O29 122.9(7) . . ?
O31 C200 O30 119.5(6) . . ?
O33 C201 O32 118.9(6) . . ?
O34 C201 O32 119.6(6) . . ?
O34 C201 O33 121.4(7) . . ?
O35 C202 O36 117.8(6) . . ?
O35 C202 O37 123.1(6) . . ?
O37 C202 O36 119.1(6) . . ?
O39 C203 O38 116.3(6) . . ?
O39 C203 O40 124.2(6) . . ?
O40 C203 O38 119.5(6) . . ?
O41 C204 O42 116.2(6) . . ?
O43 C204 O41 122.5(7) . . ?
O43 C204 O42 121.2(7) . . ?
O45 N20 O46 125.9(13) . . ?
O45 N20 O47 118.6(12) . . ?
O46 N20 O47 115.5(12) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
O100 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10F 109.5 . . ?
O101 C101 H10G 109.5 . . ?
O101 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C102 O102 H102 109.5 . . ?
O102 C102 H10I 109.5 . . ?
O102 C102 H10J 109.5 . . ?
O102 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10O O103 H10P 108.5 . . ?
C104 O104 H104 109.5 . . ?
O104 C104 H10L 109.5 . . ?
O104 C104 H10M 109.5 . . ?
O104 C104 H10N 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O6 0.84 1.83 2.630(7) 159.2 .
O7 H7 O27 0.84 1.66 2.479(9) 162.7 .
O11 H11 O14 0.84 1.75 2.585(7) 170.4 .
O12 H12 O18 0.84 1.82 2.650(7) 172.2 .
O14 H14 O8 0.84 1.78 2.608(7) 168.4 .
O15 H15 O27 0.84 1.79 2.625(7) 169.4 .
O18 H18 O3 0.84 1.76 2.541(7) 153.0 .
O19 H19 O16 0.84 1.68 2.516(7) 176.0 .
O20 H20 O10 0.84 2.05 2.759(7) 141.6 .
O22 H22 O37 0.84 2.16 2.817(7) 135.6 .
O23 H23 O24 0.84 1.62 2.442(7) 163.6 2_766
O26 H26 O44 0.84 1.83 2.580(7) 147.0 .
O44 H44 O24 0.77(8) 2.23(8) 2.929(7) 150(7) .
N1 H1 O1 0.81(4) 1.95(7) 2.596(8) 136(8) .
N1 H1 O30 0.81(4) 2.13(7) 2.768(8) 136(8) .
N3 H3 O5 0.81(4) 1.90(7) 2.562(9) 138(9) .
N3 H3 O32 0.81(4) 2.23(8) 2.794(9) 127(8) .
N5 H5 O9 0.81(4) 1.91(6) 2.566(9) 138(8) .
N5 H5 O33 0.81(4) 2.16(7) 2.754(7) 131(7) .
N7 H7A O13 0.80(4) 1.76(5) 2.532(8) 159(8) .
N9 H9 O17 0.81(4) 1.86(6) 2.566(9) 145(8) .
O100 H100 O103 0.84 1.92 2.724(11) 160.1 .
C101 H10G O2 0.98 1.75 2.686(13) 158.2 .
O103 H10O O9 0.83 2.04 2.771(8) 146.5 .
O104 H104 O45 0.84 2.03 2.85(2) 164.9 2_767

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 17.4(14) . . . . ?
Dy1 O1 C1 C6 -161.4(7) . . . . ?
Dy1 O3 C12 C11 -21.5(10) . . . . ?
Dy1 O4 C14 C13 44.7(9) . . . . ?
Dy1 O29 C200 O30 -6.6(6) . . . . ?
Dy1 O29 C200 O31 177.2(5) . . . . ?
Dy1 O30 C200 O29 6.0(5) . . . . ?
Dy1 O30 C200 O31 -177.7(5) . . . . ?
Dy1 O38 C203 O39 169.6(4) . . . . ?
Dy1 O38 C203 O40 -9.7(7) . . . . ?
Dy1 N2 C10 C2 68.8(8) . . . . ?
Dy1 N2 C11 C12 -47.4(9) . . . . ?
Dy1 N2 C13 C14 33.7(9) . . . . ?
Dy2 O2 N1 C7 -153.4(8) . . . . ?
Dy2 O5 C15 C16 -47.4(10) . . . . ?
Dy2 O5 C15 C20 130.5(7) . . . . ?
Dy2 O7 C26 C25 21.2(9) . . . . ?
Dy2 O8 C28 C27 43.0(8) . . . . ?
Dy2 O30 C200 O29 -169.7(5) . . . . ?
Dy2 O30 C200 O31 6.6(6) . . . . ?
Dy2 O31 C200 O29 169.9(6) . . . . ?
Dy2 O31 C200 O30 -6.2(6) . . . . ?
Dy2 O32 C201 O33 171.5(5) . . . . ?
Dy2 O32 C201 O34 -7.5(6) . . . . ?
Dy2 O34 C201 O32 7.8(6) . . . . ?
Dy2 O34 C201 O33 -171.2(5) . . . . ?
Dy2 N4 C24 C16 -67.6(7) . . . . ?
Dy2 N4 C25 C26 48.5(7) . . . . ?
Dy2 N4 C27 C28 33.7(9) . . . . ?
Dy3 O6 N3 C21 131.7(7) . . . . ?
Dy3 O9 C29 C30 -57.6(9) . . . . ?
Dy3 O9 C29 C34 126.3(7) . . . . ?
Dy3 O11 C40 C39 37.6(9) . . . . ?
Dy3 O12 C42 C41 -18.0(11) . . . . ?
Dy3 O32 C201 O33 10.0(6) . . . . ?
Dy3 O32 C201 O34 -169.0(5) . . . . ?
Dy3 O33 C201 O32 -10.1(6) . . . . ?
Dy3 O33 C201 O34 168.8(5) . . . . ?
Dy3 O38 C203 O39 -4.7(6) . . . . ?
Dy3 O38 C203 O40 176.0(5) . . . . ?
Dy3 O39 C203 O38 4.7(6) . . . . ?
Dy3 O39 C203 O40 -175.9(5) . . . . ?
Dy3 N6 C38 C30 -63.0(8) . . . . ?
Dy3 N6 C39 C40 40.1(7) . . . . ?
Dy3 N6 C41 C42 -52.3(7) . . . . ?
Dy4 O10 N5 C35 129.1(6) . . . . ?
Dy4 O13 C43 C44 -26.5(10) . . . . ?
Dy4 O13 C43 C48 155.7(5) . . . . ?
Dy4 O15 C54 C53 18.0(9) . . . . ?
Dy4 O16 C56 C55 33.2(9) . . . . ?
Dy4 O33 C201 O32 -175.7(5) . . . . ?
Dy4 O33 C201 O34 3.2(6) . . . . ?
Dy4 O34 C201 O32 175.7(5) . . . . ?
Dy4 O34 C201 O33 -3.3(6) . . . . ?
Dy4 O35 C202 O36 -8.6(6) . . . . ?
Dy4 O35 C202 O37 170.6(6) . . . . ?
Dy4 O36 C202 O35 9.0(7) . . . . ?
Dy4 O36 C202 O37 -170.2(6) . . . . ?
Dy5 O17 C57 C58 39.5(11) . . . . ?
Dy5 O17 C57 C62 -137.0(8) . . . . ?
Dy5 O19 C68 C67 -3.7(9) . . . . ?
Dy5 O20 C70 C69 -33.4(12) . . . . ?
Dy5 O36 C202 O35 165.1(6) . . . . ?
Dy5 O36 C202 O37 -14.0(7) . . . . ?
Dy5 O37 C202 O35 -165.3(6) . . . . ?
Dy5 O37 C202 O36 13.8(7) . . . . ?
Dy5 O40 C203 O38 -147.0(5) . . . . ?
Dy5 O40 C203 O39 33.7(8) . . . . ?
Dy5 O41 C204 O42 8.9(6) . . . . ?
Dy5 O41 C204 O43 -168.2(6) . . . . ?
Dy5 O42 C204 O41 -9.6(6) . . . . ?
Dy5 O42 C204 O43 167.6(6) . . . . ?
Dy6 O21 C71 C72 123.2(6) . . . . ?
Dy6 O21 C71 C76 -56.6(9) . . . . ?
Dy6 O25 C85 C86 121.1(6) . . . . ?
Dy6 O25 C85 C90 -58.7(10) . . . . ?
Dy6 O29 C200 O30 -168.8(5) . . . . ?
Dy6 O29 C200 O31 15.0(12) . . . . ?
Dy6 O37 C202 O35 66.1(10) . . . . ?
Dy6 O37 C202 O36 -114.8(6) . . . . ?
Dy6 O41 C204 O42 -110.4(6) . . . . ?
Dy6 O41 C204 O43 72.5(8) . . . . ?
Dy6 N11 C77 C76 6.7(10) . . . . ?
Dy6 N11 C77 C78 -173.1(6) . . . . ?
Dy6 N13 C91 C90 -16.1(11) . . . . ?
Dy6 N13 C91 C92 169.4(6) . . . . ?
Zn1 O25 C85 C86 -54.5(9) . . . . ?
Zn1 O25 C85 C90 125.7(7) . . . . ?
Zn1 O27 C96 C95 -5.4(9) . . . . ?
Zn1 O31 C200 O29 10.6(8) . . . . ?
Zn1 O31 C200 O30 -165.5(4) . . . . ?
Zn1 O35 C202 O36 154.5(5) . . . . ?
Zn1 O35 C202 O37 -26.4(9) . . . . ?
Zn1 N14 C94 C86 -52.2(7) . . . . ?
Zn1 N14 C95 C96 -52.4(7) . . . . ?
Zn1 N14 C97 C98 173.3(15) . . . . ?
Zn1 N14 C97' C98' 165.8(14) . . . . ?
Zn2 O21 C71 C72 -60.8(8) . . . . ?
Zn2 O21 C71 C76 119.3(6) . . . . ?
Zn2 O23 C82 C81 -32.6(7) . . . . ?
Zn2 O24 C84 C83 -31.0(7) . . . . ?
Zn2 O43 C204 O41 -12.0(9) . . . . ?
Zn2 O43 C204 O42 171.0(5) . . . . ?
Zn2 N12 C80 C72 -54.2(7) . . . . ?
Zn2 N12 C81 C82 -39.4(7) . . . . ?
Zn2 N12 C83 C84 -40.8(6) . . . . ?
O1 C1 C2 C3 -176.0(9) . . . . ?
O1 C1 C2 C10 5.6(13) . . . . ?
O1 C1 C6 C5 176.7(10) . . . . ?
O1 C1 C6 C7 -0.5(15) . . . . ?
O2 N1 C7 C6 178.8(8) . . . . ?
O2 N1 C7 C8 -0.3(17) . . . . ?
O5 C15 C16 C17 179.0(7) . . . . ?
O5 C15 C16 C24 -2.2(11) . . . . ?
O5 C15 C20 C19 179.3(7) . . . . ?
O5 C15 C20 C21 3.1(12) . . . . ?
O6 N3 C21 C20 -178.2(7) . . . . ?
O6 N3 C21 C22 0.9(12) . . . . ?
O9 C29 C30 C31 178.5(7) . . . . ?
O9 C29 C30 C38 -3.5(11) . . . . ?
O9 C29 C34 C33 -178.7(6) . . . . ?
O9 C29 C34 C35 5.6(11) . . . . ?
O10 N5 C35 C34 179.6(6) . . . . ?
O10 N5 C35 C36 2.0(11) . . . . ?
H11 O11 C40 C39 -168.4 . . . . ?
O13 C43 C44 C45 -176.6(6) . . . . ?
O13 C43 C44 C52 9.2(11) . . . . ?
O13 C43 C48 C47 179.6(6) . . . . ?
O13 C43 C48 C49 0.5(10) . . . . ?
O14 N7 C49 C48 175.8(6) . . . . ?
O14 N7 C49 C50 -0.9(10) . . . . ?
H15 O15 C54 C53 -175.3 . . . . ?
O17 C57 C58 C59 -177.0(10) . . . . ?
O17 C57 C58 C66 3.7(13) . . . . ?
O17 C57 C62 C61 176.0(9) . . . . ?
O17 C57 C62 C63 -3.3(13) . . . . ?
O18 N9 C63 C62 -178.7(7) . . . . ?
O18 N9 C63 C64 3.7(14) . . . . ?
O21 C71 C72 C73 -177.0(7) . . . . ?
O21 C71 C72 C80 3.9(11) . . . . ?
O21 C71 C76 C75 175.3(7) . . . . ?
O21 C71 C76 C77 -9.1(12) . . . . ?
O22 N11 C77 C76 179.8(6) . . . . ?
O22 N11 C77 C78 0.0(10) . . . . ?
O25 C85 C86 C87 178.8(7) . . . . ?
O25 C85 C86 C94 -3.3(12) . . . . ?
O25 C85 C90 C89 -176.7(7) . . . . ?
O25 C85 C90 C91 4.8(12) . . . . ?
O26 N13 C91 C90 172.0(6) . . . . ?
O26 N13 C91 C92 -2.5(10) . . . . ?
N2 C11 C12 O3 46.4(10) . . . . ?
N2 C13 C14 O4 -50.6(11) . . . . ?
N4 C25 C26 O7 -47.5(9) . . . . ?
N4 C27 C28 O8 -47.7(9) . . . . ?
N6 C39 C40 O11 -49.1(9) . . . . ?
N6 C41 C42 O12 48.1(10) . . . . ?
N8 C53 C54 O15 -44.1(9) . . . . ?
N8 C55 C56 O16 -51.0(9) . . . . ?
N10 C67 C68 O19 40.1(9) . . . . ?
N10 C69 C70 O20 40.7(13) . . . . ?
N12 C81 C82 O23 48.6(9) . . . . ?
N12 C83 C84 O24 50.0(8) . . . . ?
N14 C95 C96 O27 41.2(10) . . . . ?
N14 C97 C98 O28 -75(3) . . . . ?
N14 C97' C98' O28' -174.3(17) . . . . ?
C1 C2 C3 C4 -2.2(18) . . . . ?
C1 C2 C10 N2 -53.0(12) . . . . ?
C1 C6 C7 N1 5.6(16) . . . . ?
C1 C6 C7 C8 -175.3(11) . . . . ?
C2 C1 C6 C5 -2.1(14) . . . . ?
C2 C1 C6 C7 -179.3(9) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C3 C4 C9 178.3(13) . . . . ?
C3 C2 C10 N2 128.5(10) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 0.7(19) . . . . ?
C4 C5 C6 C7 177.9(13) . . . . ?
C5 C6 C7 N1 -171.5(11) . . . . ?
C5 C6 C7 C8 7.5(17) . . . . ?
C6 C1 C2 C3 2.8(14) . . . . ?
C6 C1 C2 C10 -175.6(8) . . . . ?
C9 C4 C5 C6 -177.6(14) . . . . ?
C10 N2 C11 C12 -166.8(8) . . . . ?
C10 N2 C13 C14 156.2(8) . . . . ?
C10 C2 C3 C4 176.3(11) . . . . ?
C11 N2 C10 C2 -174.4(8) . . . . ?
C11 N2 C13 C14 -86.4(9) . . . . ?
C13 N2 C10 C2 -52.3(10) . . . . ?
C13 N2 C11 C12 73.5(9) . . . . ?
C15 C16 C17 C18 1.1(13) . . . . ?
C15 C16 C24 N4 62.8(10) . . . . ?
C15 C20 C21 N3 -11.5(12) . . . . ?
C15 C20 C21 C22 169.5(8) . . . . ?
C16 C15 C20 C19 -2.8(12) . . . . ?
C16 C15 C20 C21 -179.0(7) . . . . ?
C16 C17 C18 C19 -1.3(13) . . . . ?
C16 C17 C18 C23 179.2(8) . . . . ?
C17 C16 C24 N4 -118.4(8) . . . . ?
C17 C18 C19 C20 -0.6(12) . . . . ?
C18 C19 C20 C15 2.6(13) . . . . ?
C18 C19 C20 C21 179.1(7) . . . . ?
C19 C20 C21 N3 172.2(7) . . . . ?
C19 C20 C21 C22 -6.8(12) . . . . ?
C20 C15 C16 C17 1.0(12) . . . . ?
C20 C15 C16 C24 179.9(8) . . . . ?
C23 C18 C19 C20 179.0(8) . . . . ?
C24 N4 C25 C26 166.3(6) . . . . ?
C24 N4 C27 C28 -90.6(8) . . . . ?
C24 C16 C17 C18 -177.7(8) . . . . ?
C25 N4 C24 C16 177.3(6) . . . . ?
C25 N4 C27 C28 150.9(7) . . . . ?
C27 N4 C24 C16 58.5(8) . . . . ?
C27 N4 C25 C26 -73.4(8) . . . . ?
C29 C30 C31 C32 1.6(14) . . . . ?
C29 C30 C38 N6 63.3(10) . . . . ?
C29 C34 C35 N5 -14.0(10) . . . . ?
C29 C34 C35 C36 163.6(7) . . . . ?
C30 C29 C34 C33 5.2(11) . . . . ?
C30 C29 C34 C35 -170.5(7) . . . . ?
C30 C31 C32 C33 2.4(15) . . . . ?
C30 C31 C32 C37 -180.0(10) . . . . ?
C31 C30 C38 N6 -118.7(8) . . . . ?
C31 C32 C33 C34 -2.5(14) . . . . ?
C32 C33 C34 C29 -1.3(12) . . . . ?
C32 C33 C34 C35 174.6(8) . . . . ?
C33 C34 C35 N5 170.3(7) . . . . ?
C33 C34 C35 C36 -12.1(11) . . . . ?
C34 C29 C30 C31 -5.4(11) . . . . ?
C34 C29 C30 C38 172.7(7) . . . . ?
C37 C32 C33 C34 179.8(9) . . . . ?
C38 N6 C39 C40 -86.9(8) . . . . ?
C38 N6 C41 C42 68.7(8) . . . . ?
C38 C30 C31 C32 -176.4(9) . . . . ?
C39 N6 C38 C30 62.2(9) . . . . ?
C39 N6 C41 C42 -170.3(7) . . . . ?
C41 N6 C38 C30 -178.3(7) . . . . ?
C41 N6 C39 C40 154.6(6) . . . . ?
C43 C44 C45 C46 -3.1(11) . . . . ?
C43 C44 C52 N8 -39.4(10) . . . . ?
C43 C48 C49 N7 7.8(10) . . . . ?
C43 C48 C49 C50 -175.7(7) . . . . ?
C44 C43 C48 C47 1.7(9) . . . . ?
C44 C43 C48 C49 -177.4(6) . . . . ?
C44 C45 C46 C47 1.7(11) . . . . ?
C44 C45 C46 C51 -179.6(7) . . . . ?
C45 C44 C52 N8 146.2(7) . . . . ?
C45 C46 C47 C48 1.5(10) . . . . ?
C46 C47 C48 C43 -3.2(10) . . . . ?
C46 C47 C48 C49 175.9(6) . . . . ?
C47 C48 C49 N7 -171.3(6) . . . . ?
C47 C48 C49 C50 5.2(10) . . . . ?
C48 C43 C44 C45 1.3(10) . . . . ?
C48 C43 C44 C52 -172.9(7) . . . . ?
C51 C46 C47 C48 -177.1(7) . . . . ?
C52 N8 C53 C54 172.4(7) . . . . ?
C52 N8 C55 C56 -75.3(8) . . . . ?
C52 C44 C45 C46 171.6(7) . . . . ?
C53 N8 C52 C44 -53.3(9) . . . . ?
C53 N8 C55 C56 165.0(7) . . . . ?
C55 N8 C52 C44 -173.2(6) . . . . ?
C55 N8 C53 C54 -69.3(8) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C57 C58 C66 N10 -61.5(11) . . . . ?
C57 C62 C63 N9 0.9(14) . . . . ?
C57 C62 C63 C64 178.5(10) . . . . ?
C58 C57 C62 C61 -0.5(14) . . . . ?
C58 C57 C62 C63 -179.9(9) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C58 C59 C60 C65 175.8(16) . . . . ?
C59 C58 C66 N10 119.2(11) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C60 C61 C62 C57 1.5(18) . . . . ?
C60 C61 C62 C63 -179.1(12) . . . . ?
C61 C62 C63 N9 -178.4(9) . . . . ?
C61 C62 C63 C64 -0.9(15) . . . . ?
C62 C57 C58 C59 -0.4(15) . . . . ?
C62 C57 C58 C66 -179.7(8) . . . . ?
C65 C60 C61 C62 -176.7(16) . . . . ?
C66 N10 C67 C68 -168.4(7) . . . . ?
C66 N10 C69 C70 96.5(10) . . . . ?
C66 C58 C59 C60 179.7(13) . . . . ?
C67 N10 C66 C58 -175.9(7) . . . . ?
C67 N10 C69 C70 -144.6(9) . . . . ?
C69 N10 C66 C58 -55.4(10) . . . . ?
C69 N10 C67 C68 69.6(8) . . . . ?
C71 C72 C73 C74 2.5(13) . . . . ?
C71 C72 C80 N12 59.7(9) . . . . ?
C71 C76 C77 N11 31.1(11) . . . . ?
C71 C76 C77 C78 -149.0(8) . . . . ?
C72 C71 C76 C75 -4.5(11) . . . . ?
C72 C71 C76 C77 171.1(7) . . . . ?
C72 C73 C74 C75 -5.9(14) . . . . ?
C72 C73 C74 C79 177.5(9) . . . . ?
C73 C72 C80 N12 -119.5(8) . . . . ?
C73 C74 C75 C76 4.2(14) . . . . ?
C74 C75 C76 C71 1.0(13) . . . . ?
C74 C75 C76 C77 -174.8(8) . . . . ?
C75 C76 C77 N11 -153.3(7) . . . . ?
C75 C76 C77 C78 26.5(11) . . . . ?
C76 C71 C72 C73 2.8(11) . . . . ?
C76 C71 C72 C80 -176.3(7) . . . . ?
C79 C74 C75 C76 -179.1(9) . . . . ?
C80 N12 C81 C82 -161.8(6) . . . . ?
C80 N12 C83 C84 80.5(7) . . . . ?
C80 C72 C73 C74 -178.4(8) . . . . ?
C81 N12 C80 C72 64.4(8) . . . . ?
C81 N12 C83 C84 -154.5(6) . . . . ?
C83 N12 C80 C72 -170.2(6) . . . . ?
C83 N12 C81 C82 72.7(8) . . . . ?
C85 C86 C87 C88 -1.5(13) . . . . ?
C85 C86 C94 N14 62.9(10) . . . . ?
C85 C90 C91 N13 31.5(11) . . . . ?
C85 C90 C91 C92 -153.9(8) . . . . ?
C86 C85 C90 C89 3.5(12) . . . . ?
C86 C85 C90 C91 -175.0(7) . . . . ?
C86 C87 C88 C89 2.2(15) . . . . ?
C86 C87 C88 C93 -177.8(9) . . . . ?
C87 C86 C94 N14 -119.2(8) . . . . ?
C87 C88 C89 C90 0.0(15) . . . . ?
C88 C89 C90 C85 -2.8(13) . . . . ?
C88 C89 C90 C91 175.7(8) . . . . ?
C89 C90 C91 N13 -147.0(8) . . . . ?
C89 C90 C91 C92 27.6(11) . . . . ?
C90 C85 C86 C87 -1.4(12) . . . . ?
C90 C85 C86 C94 176.6(8) . . . . ?
C93 C88 C89 C90 -179.9(9) . . . . ?
C94 N14 C95 C96 -171.5(7) . . . . ?
C94 N14 C97 C98 -63.4(16) . . . . ?
C94 N14 C97' C98' -70.9(16) . . . . ?
C94 C86 C87 C88 -179.5(9) . . . . ?
C95 N14 C94 C86 59.8(9) . . . . ?
C95 N14 C97 C98 61.4(17) . . . . ?
C95 N14 C97' C98' 53.9(16) . . . . ?
C97 N14 C94 C86 -174.0(7) . . . . ?
C97 N14 C95 C96 64.6(10) . . . . ?
C97' N14 C94 C86 -174.0(7) . . . . ?
C97' N14 C95 C96 64.6(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-29 -13 1 0.2133 -28.9999 -12.9999 0.9999 0.1485 0.6725 0.7208
-1 -7 -35 0.1150 -1.0001 -7.0005 -35.0000 -0.1877 -0.7102 0.6660
0 7 35 0.1572 0.0001 7.0005 35.0000 0.1756 0.7354 -0.6399
29 14 2 0.2337 28.9999 13.9999 2.0001 -0.1483 -0.6070 -0.7751
22 15 25 0.1395 22.0000 15.0003 25.0001 0.0171 0.0310 -1.0178
0 27 3 0.0164 0.0000 27.0005 3.0003 -0.9712 0.2261 -0.0168
0 -27 -3 0.0164 -0.0000 -27.0005 -3.0003 0.9712 -0.2261 0.0168

_olex2_date_sample_data_collection 14/11/13
_olex2_date_sample_submission    4/11/13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id C-1373.1
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1055093'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
# local name eb3236
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C103 H144 Gd6 N14 O44 Zn2, N O3, 31(C H4 O), H2 O'
_chemical_formula_sum            'C134 H270 Gd6 N43 O79 Zn2'
_chemical_formula_weight         4822.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H200 N10 O40 Gd10 Zn10'
_chemical_oxdiff_usercomment     '@ 120 K C-1281'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.6864(3)
_cell_length_b                   22.1669(4)
_cell_length_c                   25.2175(4)
_cell_angle_alpha                71.9252(14)
_cell_angle_beta                 88.2848(12)
_cell_angle_gamma                63.8427(17)
_cell_volume                     9789.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    130966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.0420
_cell_measurement_theta_min      3.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.6929.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4902
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.3932
_exptl_crystal_size_min          0.1282
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            400725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.220
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633 -133.0000   20.6584 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633   77.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega    7.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633   57.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633   38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -55.00   31.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -38.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -99.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega  -65.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633 -153.0000  142.7422 66

#__ type_ start__ end____ width___ exp.time_
  9 omega  -53.00  -20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega  -15.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   77.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 13 omega   -9.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   73.0000  -76.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega  -84.00  -36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850  149.0000 -136.3878 48

#__ type_ start__ end____ width___ exp.time_
 15 omega  -20.00   36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega  -81.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850  145.0000   57.2570 47

#__ type_ start__ end____ width___ exp.time_
 17 omega  -11.00   61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -110.0000   65.9331 72

#__ type_ start__ end____ width___ exp.time_
 18 omega  -59.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
 19 omega  -20.00   38.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   34.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -178.0000  -60.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0061076000
_diffrn_orient_matrix_UB_12      0.0338646000
_diffrn_orient_matrix_UB_13      -0.0187791000
_diffrn_orient_matrix_UB_21      0.0275600000
_diffrn_orient_matrix_UB_22      -0.0167465000
_diffrn_orient_matrix_UB_23      -0.0153939000
_diffrn_orient_matrix_UB_31      -0.0261852000
_diffrn_orient_matrix_UB_32      -0.0002947000
_diffrn_orient_matrix_UB_33      -0.0173126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                44403
_reflns_number_total             57700
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1683
_refine_ls_number_reflns         57700
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+64.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          SQUEEZE


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.385 4191 896 ' '
_platon_squeeze_details          ' see _refine_special_details'


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H4 of O4, H7 of O7, H8 of O8, H12 of O12, H18 of O18, H19
  of O19, H20 of O20, H22 of O22, H26 of O26, H28 of O28, H44 of O44, All C(H,
  H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14 of O14, H100 of O100, H101 of O101, H102 of O102
2. Restrained distances
 O46-N20 \\sim O47-N20 \\sim O45-N20
 with sigma of 0.02
 N1-H1 \\sim N3-H3A \\sim N7-H7A \\sim N5-H5 \\sim N9-H9
 with sigma of 0.02
3. Rigid bond restraints
 O38, O39, O40, C114
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O32, C112
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O35, O36, C113
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O42, O43, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O38 \\sim O39 \\sim O40 \\sim C114: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O32 \\sim C112: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O35 \\sim O36 \\sim C113: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O42 \\sim O43 \\sim C115: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O28) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O45, O46, O47, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Free rotating group:
 O103(H10L,H10M)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B),
 C70(H70A,H70B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,
 H97B), C98(H98A,H98B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3B), C5(H5A), C17(H17), C19(H19A), C31(H31), C33(H33), C45(H45), C47(H47),
  C59(H59), C61(H61), C68(H68), C73(H73), C75(H75), C87(H87), C89(H89)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C100(H10C,H10D,H10E),
 C101(H10F,H10G,H10H), C102(H10I,H10J,H10K)
6.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O8(H8), O12(H12), O14(H14), O18(H18), O19(H19), O20(H20),
 O22(H22), O23(H23), O26(H26), O28(H28), O100(H100), O101(H101), O102(H102)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.03884(2) 0.70011(2) 0.25703(2) 0.01771(5) Uani 1 1 d . . . . .
Gd2 Gd 0.10270(2) 0.70355(2) 0.06282(2) 0.01925(5) Uani 1 1 d . . . . .
Gd3 Gd 0.26316(2) 0.68986(2) 0.21727(2) 0.01864(5) Uani 1 1 d . . . . .
Gd4 Gd 0.31343(2) 0.47194(2) 0.16691(2) 0.01958(5) Uani 1 1 d . . . . .
Gd5 Gd 0.24324(2) 0.43601(2) 0.35317(2) 0.01865(5) Uani 1 1 d . . . . .
Gd6 Gd 0.03394(2) 0.51987(2) 0.28411(2) 0.01705(5) Uani 1 1 d . . . . .
Zn1 Zn 0.09359(3) 0.50323(3) 0.14445(2) 0.02236(11) Uani 1 1 d . . . . .
Zn2 Zn -0.02656(3) 0.48540(3) 0.42793(2) 0.02134(11) Uani 1 1 d . . . . .
O1 O -0.06422(17) 0.76403(18) 0.19359(13) 0.0241(7) Uani 1 1 d . . . . .
O2 O -0.02918(18) 0.7507(2) 0.05002(13) 0.0288(8) Uani 1 1 d . . . . .
O3 O 0.07808(19) 0.69744(19) 0.34787(14) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.04888(19) 0.81009(18) 0.22809(14) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.0908 0.8044 0.2212 0.030 Uiso 1 1 calc GR . . . .
O5 O 0.06882(19) 0.81679(19) 0.05657(13) 0.0267(7) Uani 1 1 d . . . . .
O6 O 0.16527(19) 0.81166(18) 0.18152(14) 0.0251(7) Uani 1 1 d . . . . .
O7 O 0.0897(2) 0.6389(2) 0.01042(13) 0.0306(8) Uani 1 1 d . . . . .
H7 H 0.1001 0.5956 0.0241 0.037 Uiso 1 1 calc GR . . . .
O8 O 0.19760(18) 0.7168(2) 0.00812(13) 0.0283(8) Uani 1 1 d . . . . .
H8 H 0.2395 0.7034 0.0231 0.034 Uiso 1 1 calc GR . . . .
O9 O 0.38336(18) 0.61199(19) 0.24973(14) 0.0245(7) Uani 1 1 d . . . . .
O10 O 0.41496(18) 0.44094(18) 0.23307(15) 0.0265(7) Uani 1 1 d . . . . .
O11 O 0.3080(2) 0.7394(2) 0.13384(14) 0.0277(7) Uani 1 1 d . . . . .
O12 O 0.2411(2) 0.7282(2) 0.29832(14) 0.0308(8) Uani 1 1 d . . . . .
H12 H 0.2279 0.7068 0.3268 0.037 Uiso 1 1 calc GR . . . .
O13 O 0.38635(18) 0.50705(19) 0.10872(14) 0.0262(7) Uani 1 1 d . . . . .
O14 O 0.32206(19) 0.70073(19) 0.04602(15) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.3234 0.7176 0.0713 0.043 Uiso 1 1 calc GR . . . .
O15 O 0.26272(19) 0.4661(2) 0.08415(15) 0.0286(8) Uani 1 1 d . . . . .
O16 O 0.33887(19) 0.35746(19) 0.22967(15) 0.0287(8) Uani 1 1 d . . . . .
O17 O 0.26911(18) 0.46392(19) 0.42709(14) 0.0262(7) Uani 1 1 d . . . . .
O18 O 0.20511(19) 0.66001(19) 0.38993(14) 0.0275(7) Uani 1 1 d . . . . .
H18 H 0.1990 0.6825 0.4125 0.033 Uiso 1 1 calc GR . . . .
O19 O 0.2846(2) 0.33809(19) 0.31892(14) 0.0281(7) Uani 1 1 d . . . . .
H19 H 0.3054 0.3476 0.2907 0.034 Uiso 1 1 calc GR . . . .
O20 O 0.36542(18) 0.4250(2) 0.33632(14) 0.0285(8) Uani 1 1 d . . . . .
H20 H 0.3774 0.4332 0.3037 0.034 Uiso 1 1 calc GR . . . .
O21 O -0.03517(18) 0.48507(19) 0.34833(13) 0.0231(7) Uani 1 1 d . . . . .
O22 O 0.1398(2) 0.3346(2) 0.31091(17) 0.0333(8) Uani 1 1 d . . . . .
H22 H 0.1667 0.3549 0.3045 0.040 Uiso 1 1 calc GR . . . .
O23 O -0.03761(19) 0.42012(19) 0.50273(14) 0.0254(7) Uani 1 1 d . . . . .
H23 H -0.0095 0.4158 0.5285 0.07(3) Uiso 1 1 calc GR . . . .
O24 O -0.03857(18) 0.58148(18) 0.42337(14) 0.0241(7) Uani 1 1 d . . . . .
O25 O 0.01757(17) 0.50553(19) 0.19716(13) 0.0236(7) Uani 1 1 d . . . . .
O26 O -0.12941(19) 0.6635(2) 0.25306(16) 0.0295(8) Uani 1 1 d . . . . .
H26 H -0.0983 0.6660 0.2718 0.035 Uiso 1 1 calc GR . . . .
O27 O 0.12146(19) 0.5129(2) 0.06542(14) 0.0263(7) Uani 1 1 d . . . . .
O28 O 0.2632(5) 0.2481(6) 0.1330(7) 0.184(6) Uani 1 1 d . U . . .
H28 H 0.2678 0.2180 0.1177 0.221 Uiso 1 1 calc GR . . . .
O29 O 0.05664(17) 0.60735(17) 0.21840(12) 0.0198(6) Uani 1 1 d . . . . .
O30 O 0.06594(17) 0.69658(17) 0.15581(12) 0.0199(6) Uani 1 1 d . U . . .
O31 O 0.07212(17) 0.60843(18) 0.12908(13) 0.0215(6) Uani 1 1 d . . . . .
O32 O 0.20036(17) 0.69420(17) 0.13030(13) 0.0212(6) Uani 1 1 d . U . . .
O33 O 0.29177(17) 0.58997(18) 0.17861(13) 0.0210(6) Uani 1 1 d . . . . .
O34 O 0.21904(17) 0.59613(18) 0.11236(13) 0.0222(7) Uani 1 1 d . . . . .
O35 O 0.19083(17) 0.47317(18) 0.18390(12) 0.0202(6) Uani 1 1 d . U . . .
O36 O 0.25155(16) 0.47889(17) 0.25081(13) 0.0187(6) Uani 1 1 d . U . . .
O37 O 0.15606(17) 0.45995(18) 0.27044(13) 0.0201(6) Uani 1 1 d . . . . .
O38 O 0.16345(18) 0.66626(17) 0.25219(13) 0.0214(6) Uani 1 1 d . U . . .
O39 O 0.27291(17) 0.58661(17) 0.29533(13) 0.0210(6) Uani 1 1 d . U . . .
O40 O 0.17656(17) 0.56660(18) 0.31857(13) 0.0212(6) Uani 1 1 d . U . . .
O41 O 0.10943(17) 0.47817(18) 0.36897(13) 0.0216(7) Uani 1 1 d . . . . .
O42 O 0.18972(19) 0.37212(19) 0.42105(14) 0.0279(7) Uani 1 1 d . U . . .
O43 O 0.07861(18) 0.41731(18) 0.44516(13) 0.0243(7) Uani 1 1 d . U . . .
O44 O -0.00704(18) 0.62515(18) 0.30900(13) 0.0200(6) Uani 1 1 d . . . . .
H44 H -0.003(3) 0.611(3) 0.339(3) 0.024 Uiso 1 1 d R . . . .
N1 N -0.0673(2) 0.7772(3) 0.08810(17) 0.0288(9) Uani 1 1 d D . . . .
H1 H -0.046(4) 0.760(4) 0.1207(17) 0.05(2) Uiso 1 1 d D . . . .
N2 N -0.0591(2) 0.7990(2) 0.29530(17) 0.0263(9) Uani 1 1 d . . . . .
N3 N 0.1364(2) 0.8373(2) 0.12718(17) 0.0247(8) Uani 1 1 d D . . . .
H3A H 0.121(4) 0.817(3) 0.112(3) 0.05(2) Uiso 1 1 d D . . . .
N4 N 0.0601(2) 0.7765(2) -0.04615(16) 0.0283(9) Uani 1 1 d . . . . .
N5 N 0.4312(2) 0.4940(2) 0.22979(17) 0.0243(8) Uani 1 1 d D . . . .
H5 H 0.397(3) 0.532(2) 0.231(2) 0.029(16) Uiso 1 1 d D . . . .
N6 N 0.3329(2) 0.7644(2) 0.23026(17) 0.0273(9) Uani 1 1 d . . . . .
N7 N 0.3704(2) 0.6326(2) 0.06180(17) 0.0241(8) Uani 1 1 d D . . . .
H7A H 0.359(3) 0.600(3) 0.075(2) 0.033(16) Uiso 1 1 d D . . . .
N8 N 0.4008(2) 0.3694(2) 0.13000(18) 0.0275(9) Uani 1 1 d . . . . .
N9 N 0.2475(2) 0.5907(2) 0.41640(16) 0.0241(8) Uani 1 1 d D . . . .
H9 H 0.237(4) 0.559(3) 0.414(3) 0.06(2) Uiso 1 1 d D . . . .
N10 N 0.3515(2) 0.3172(2) 0.42042(18) 0.0312(10) Uani 1 1 d . . . . .
N11 N 0.0677(2) 0.3852(2) 0.30897(18) 0.0268(9) Uani 1 1 d . . . . .
N12 N -0.1438(2) 0.5347(2) 0.42209(16) 0.0236(8) Uani 1 1 d . . . . .
N13 N -0.0962(2) 0.6027(2) 0.23686(16) 0.0235(8) Uani 1 1 d . . . . .
N14 N 0.1014(2) 0.4047(3) 0.13699(18) 0.0307(10) Uani 1 1 d . . . . .
C1 C -0.1309(3) 0.8174(3) 0.1810(2) 0.0277(10) Uani 1 1 d . . . . .
C2 C -0.1670(3) 0.8460(3) 0.2226(2) 0.0311(11) Uani 1 1 d . . . . .
C3 C -0.2350(3) 0.9047(3) 0.2082(3) 0.0427(14) Uani 1 1 d . . . . .
H3B H -0.2581 0.9229 0.2368 0.051 Uiso 1 1 calc R . . . .
C4 C -0.2708(3) 0.9380(4) 0.1532(3) 0.0491(17) Uani 1 1 d . . . . .
C5 C -0.2365(3) 0.9093(3) 0.1130(3) 0.0435(15) Uani 1 1 d . . . . .
H5A H -0.2605 0.9303 0.0756 0.052 Uiso 1 1 calc R . . . .
C6 C -0.1672(3) 0.8501(3) 0.1249(2) 0.0329(12) Uani 1 1 d . . . . .
C7 C -0.1334(3) 0.8263(3) 0.0786(2) 0.0351(12) Uani 1 1 d . . . . .
C8 C -0.1730(3) 0.8575(5) 0.0204(3) 0.061(2) Uani 1 1 d . . . . .
H8A H -0.1869 0.9085 0.0057 0.091 Uiso 1 1 calc GR . . . .
H8B H -0.2167 0.8505 0.0214 0.091 Uiso 1 1 calc GR . . . .
H8C H -0.1413 0.8337 -0.0041 0.091 Uiso 1 1 calc GR . . . .
C9 C -0.3445(4) 1.0023(4) 0.1397(3) 0.070(2) Uani 1 1 d . . . . .
H9A H -0.3816 0.9870 0.1528 0.104 Uiso 1 1 calc GR . . . .
H9B H -0.3551 1.0268 0.0990 0.104 Uiso 1 1 calc GR . . . .
H9C H -0.3444 1.0349 0.1586 0.104 Uiso 1 1 calc GR . . . .
C10 C -0.1336(3) 0.8099(3) 0.2827(2) 0.0303(11) Uani 1 1 d . . . . .
H10A H -0.1655 0.8382 0.3051 0.036 Uiso 1 1 calc R . . . .
H10B H -0.1332 0.7627 0.2959 0.036 Uiso 1 1 calc R . . . .
C11 C -0.0428(3) 0.7695(3) 0.3579(2) 0.0343(12) Uani 1 1 d . . . . .
H11A H -0.0730 0.8072 0.3736 0.041 Uiso 1 1 calc R . . . .
H11B H -0.0566 0.7304 0.3719 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0337(3) 0.7423(3) 0.3784(2) 0.0331(12) Uani 1 1 d . . . . .
H12A H 0.0453 0.7825 0.3729 0.040 Uiso 1 1 calc R . . . .
H12B H 0.0432 0.7149 0.4191 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0546(3) 0.8663(3) 0.2719(2) 0.0334(12) Uani 1 1 d . . . . .
H13A H -0.0712 0.8931 0.2986 0.040 Uiso 1 1 calc R . . . .
H13B H -0.0883 0.8952 0.2365 0.040 Uiso 1 1 calc R . . . .
C14 C 0.0210(3) 0.8579(3) 0.2596(2) 0.0336(12) Uani 1 1 d . . . . .
H14A H 0.0185 0.9046 0.2378 0.040 Uiso 1 1 calc R . . . .
H14B H 0.0532 0.8385 0.2953 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0689(3) 0.8738(3) 0.0183(2) 0.0265(10) Uani 1 1 d . . . . .
C16 C 0.0407(3) 0.8939(3) -0.0380(2) 0.0319(12) Uani 1 1 d . . . . .
C17 C 0.0421(3) 0.9525(3) -0.0781(2) 0.0340(12) Uani 1 1 d . . . . .
H17 H 0.0236 0.9649 -0.1161 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0693(3) 0.9932(3) -0.0647(2) 0.0368(13) Uani 1 1 d . . . . .
C19 C 0.0969(3) 0.9736(3) -0.0097(2) 0.0314(11) Uani 1 1 d . . . . .
H19A H 0.1160 1.0011 0.0001 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0977(3) 0.9142(3) 0.0328(2) 0.0301(11) Uani 1 1 d . . . . .
C21 C 0.1286(3) 0.8963(3) 0.0906(2) 0.0270(10) Uani 1 1 d . . . . .
C22 C 0.1511(3) 0.9439(3) 0.1076(2) 0.0350(12) Uani 1 1 d . . . . .
H22A H 0.1606 0.9279 0.1487 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.1122 0.9929 0.0940 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.1953 0.9420 0.0914 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.0695(4) 1.0577(3) -0.1092(3) 0.0499(17) Uani 1 1 d . . . . .
H23A H 0.1186 1.0457 -0.1195 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.0536 1.0972 -0.0942 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.0362 1.0719 -0.1425 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.0088(3) 0.8521(3) -0.0539(2) 0.0327(12) Uani 1 1 d . . . . .
H24A H -0.0314 0.8531 -0.0314 0.039 Uiso 1 1 calc R . . . .
H24B H -0.0123 0.8763 -0.0939 0.039 Uiso 1 1 calc R . . . .
C25 C 0.0203(3) 0.7446(3) -0.0661(2) 0.0349(12) Uani 1 1 d . . . . .
H25A H 0.0108 0.7639 -0.1077 0.042 Uiso 1 1 calc R . . . .
H25B H -0.0270 0.7578 -0.0513 0.042 Uiso 1 1 calc R . . . .
C26 C 0.0628(3) 0.6644(3) -0.0476(2) 0.0352(13) Uani 1 1 d . . . . .
H26A H 0.0311 0.6436 -0.0534 0.042 Uiso 1 1 calc R . . . .
H26B H 0.1037 0.6504 -0.0700 0.042 Uiso 1 1 calc R . . . .
C27 C 0.1220(3) 0.7712(3) -0.0786(2) 0.0318(11) Uani 1 1 d . . . . .
H27A H 0.1051 0.8125 -0.1137 0.038 Uiso 1 1 calc R . . . .
H27B H 0.1399 0.7275 -0.0891 0.038 Uiso 1 1 calc R . . . .
C28 C 0.1842(3) 0.7689(3) -0.04636(19) 0.0266(10) Uani 1 1 d . . . . .
H28A H 0.2281 0.7553 -0.0659 0.032 Uiso 1 1 calc R . . . .
H28B H 0.1710 0.8161 -0.0430 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4471(3) 0.6111(3) 0.23872(19) 0.0258(10) Uani 1 1 d . . . . .
C30 C 0.4609(3) 0.6652(3) 0.2441(2) 0.0316(11) Uani 1 1 d . . . . .
C31 C 0.5256(3) 0.6662(4) 0.2314(3) 0.0429(15) Uani 1 1 d . . . . .
H31 H 0.5337 0.7040 0.2346 0.051 Uiso 1 1 calc R . . . .
C32 C 0.5797(4) 0.6135(4) 0.2139(3) 0.0482(16) Uani 1 1 d . . . . .
C33 C 0.5674(3) 0.5584(3) 0.2111(2) 0.0375(13) Uani 1 1 d . . . . .
H33 H 0.6041 0.5216 0.2001 0.045 Uiso 1 1 calc R . . . .
C34 C 0.5026(3) 0.5546(3) 0.2239(2) 0.0305(11) Uani 1 1 d . . . . .
C35 C 0.4954(3) 0.4908(3) 0.2253(2) 0.0279(10) Uani 1 1 d . . . . .
C36 C 0.5583(3) 0.4243(3) 0.2250(2) 0.0367(13) Uani 1 1 d . . . . .
H36A H 0.5430 0.3870 0.2302 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.5960 0.4092 0.2556 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.5777 0.4327 0.1890 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.6499(4) 0.6163(5) 0.1986(4) 0.075(3) Uani 1 1 d . . . . .
H37A H 0.6412 0.6513 0.1611 0.113 Uiso 1 1 calc GR . . . .
H37B H 0.6861 0.5692 0.1985 0.113 Uiso 1 1 calc GR . . . .
H37C H 0.6678 0.6300 0.2262 0.113 Uiso 1 1 calc GR . . . .
C38 C 0.4043(3) 0.7193(3) 0.2665(2) 0.0315(11) Uani 1 1 d . . . . .
H38A H 0.3961 0.6938 0.3039 0.038 Uiso 1 1 calc R . . . .
H38B H 0.4236 0.7509 0.2719 0.038 Uiso 1 1 calc R . . . .
C39 C 0.3412(3) 0.8065(3) 0.1750(2) 0.0305(11) Uani 1 1 d . . . . .
H39A H 0.3804 0.8193 0.1797 0.037 Uiso 1 1 calc R . . . .
H39B H 0.2956 0.8512 0.1601 0.037 Uiso 1 1 calc R . . . .
C40 C 0.3590(3) 0.7678(3) 0.1331(2) 0.0305(11) Uani 1 1 d . . . . .
H40A H 0.3551 0.8009 0.0951 0.037 Uiso 1 1 calc R . . . .
H40B H 0.4092 0.7287 0.1432 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2838(3) 0.8137(3) 0.2589(2) 0.0333(12) Uani 1 1 d . . . . .
H41A H 0.2391 0.8493 0.2329 0.040 Uiso 1 1 calc R . . . .
H41B H 0.3081 0.8394 0.2683 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2635(3) 0.7747(3) 0.3119(2) 0.0334(12) Uani 1 1 d . . . . .
H42A H 0.3057 0.7469 0.3416 0.040 Uiso 1 1 calc R . . . .
H42B H 0.2235 0.8091 0.3258 0.040 Uiso 1 1 calc R . . . .
C43 C 0.4546(3) 0.4834(3) 0.09744(19) 0.0250(10) Uani 1 1 d . . . . .
C44 C 0.4990(3) 0.4102(3) 0.1088(2) 0.0263(10) Uani 1 1 d . . . . .
C45 C 0.5693(3) 0.3866(3) 0.0937(2) 0.0282(10) Uani 1 1 d . . . . .
H45 H 0.5980 0.3372 0.1001 0.034 Uiso 1 1 calc R . . . .
C46 C 0.5990(3) 0.4331(3) 0.0697(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.5553(3) 0.5046(3) 0.0597(2) 0.0272(10) Uani 1 1 d . . . . .
H47 H 0.5747 0.5371 0.0439 0.033 Uiso 1 1 calc R . . . .
C48 C 0.4835(3) 0.5314(3) 0.07192(19) 0.0235(9) Uani 1 1 d . . . . .
C49 C 0.4390(3) 0.6083(3) 0.05624(19) 0.0248(10) Uani 1 1 d . . . . .
C50 C 0.4688(3) 0.6610(3) 0.0334(3) 0.0359(12) Uani 1 1 d . . . . .
H50A H 0.4761 0.6657 -0.0059 0.054 Uiso 1 1 calc GR . . . .
H50B H 0.5152 0.6442 0.0555 0.054 Uiso 1 1 calc GR . . . .
H50C H 0.4343 0.7074 0.0359 0.054 Uiso 1 1 calc GR . . . .
C51 C 0.6754(3) 0.4059(3) 0.0539(2) 0.0357(12) Uani 1 1 d . . . . .
H51A H 0.7097 0.3702 0.0871 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.6875 0.4457 0.0394 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.6785 0.3843 0.0248 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.4778(3) 0.3540(3) 0.1415(2) 0.0338(12) Uani 1 1 d . . . . .
H52A H 0.5094 0.3094 0.1340 0.041 Uiso 1 1 calc R . . . .
H52B H 0.4882 0.3450 0.1820 0.041 Uiso 1 1 calc R . . . .
C53 C 0.3812(3) 0.3909(3) 0.0685(2) 0.0328(12) Uani 1 1 d . . . . .
H53A H 0.4080 0.3492 0.0559 0.039 Uiso 1 1 calc R . . . .
H53B H 0.3958 0.4281 0.0485 0.039 Uiso 1 1 calc R . . . .
C54 C 0.3005(3) 0.4191(3) 0.0533(2) 0.0299(11) Uani 1 1 d . . . . .
H54A H 0.2867 0.4450 0.0125 0.036 Uiso 1 1 calc R . . . .
H54B H 0.2877 0.3792 0.0631 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3910(3) 0.3053(3) 0.1599(2) 0.0331(12) Uani 1 1 d . . . . .
H55A H 0.4308 0.2629 0.1538 0.040 Uiso 1 1 calc R . . . .
H55B H 0.3445 0.3111 0.1442 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3911(3) 0.2937(3) 0.2223(2) 0.0346(12) Uani 1 1 d . . . . .
H56A H 0.3790 0.2542 0.2409 0.041 Uiso 1 1 calc R . . . .
H56B H 0.4398 0.2811 0.2393 0.041 Uiso 1 1 calc R . . . .
C57 C 0.3236(3) 0.4401(3) 0.4668(2) 0.0300(11) Uani 1 1 d . . . . .
C58 C 0.3657(3) 0.3660(3) 0.4940(2) 0.0418(14) Uani 1 1 d . . . . .
C59 C 0.4246(4) 0.3421(4) 0.5336(3) 0.0561(19) Uani 1 1 d . . . . .
H59 H 0.4527 0.2923 0.5515 0.067 Uiso 1 1 calc R . . . .
C60 C 0.4443(5) 0.3887(4) 0.5480(3) 0.069(2) Uani 1 1 d . . . . .
C61 C 0.4030(4) 0.4605(4) 0.5216(3) 0.0572(19) Uani 1 1 d . . . . .
H61 H 0.4156 0.4927 0.5309 0.069 Uiso 1 1 calc R . . . .
C62 C 0.3425(3) 0.4883(3) 0.4810(2) 0.0362(13) Uani 1 1 d . . . . .
C63 C 0.3016(3) 0.5650(3) 0.4544(2) 0.0366(13) Uani 1 1 d . . . . .
C64 C 0.3205(5) 0.6158(4) 0.4690(3) 0.066(2) Uani 1 1 d . . . . .
H64A H 0.3657 0.6133 0.4543 0.099 Uiso 1 1 calc GR . . . .
H64B H 0.3270 0.6034 0.5100 0.099 Uiso 1 1 calc GR . . . .
H64C H 0.2813 0.6643 0.4525 0.099 Uiso 1 1 calc GR . . . .
C65 C 0.5073(6) 0.3601(6) 0.5928(5) 0.110(5) Uani 1 1 d . . . . .
H65A H 0.4907 0.3518 0.6300 0.165 Uiso 1 1 calc GR . . . .
H65B H 0.5263 0.3947 0.5868 0.165 Uiso 1 1 calc GR . . . .
H65C H 0.5456 0.3151 0.5906 0.165 Uiso 1 1 calc GR . . . .
C66 C 0.3474(3) 0.3138(3) 0.4803(2) 0.0357(12) Uani 1 1 d . . . . .
H66A H 0.3812 0.2651 0.5046 0.043 Uiso 1 1 calc R . . . .
H66B H 0.2977 0.3229 0.4891 0.043 Uiso 1 1 calc R . . . .
C67 C 0.3370(3) 0.2597(3) 0.4142(2) 0.0329(12) Uani 1 1 d . . . . .
H67A H 0.2929 0.2616 0.4316 0.039 Uiso 1 1 calc R . . . .
H67B H 0.3782 0.2129 0.4344 0.039 Uiso 1 1 calc R . . . .
C68 C 0.3263(3) 0.2665(3) 0.3528(2) 0.0354(12) Uani 1 1 d . . . . .
H68 H 0.3453 0.2274 0.3391 0.042 Uiso 1 1 calc R . . . .
C69 C 0.4245(3) 0.3070(3) 0.4035(3) 0.0424(14) Uani 1 1 d . . . . .
H69A H 0.4609 0.2789 0.4374 0.051 Uiso 1 1 calc R . . . .
H69B H 0.4374 0.2791 0.3775 0.051 Uiso 1 1 calc R . . . .
C70 C 0.4285(3) 0.3748(4) 0.3758(3) 0.0470(16) Uani 1 1 d . . . . .
H70A H 0.4327 0.3951 0.4047 0.056 Uiso 1 1 calc R . . . .
H70B H 0.4723 0.3653 0.3562 0.056 Uiso 1 1 calc R . . . .
C71 C -0.0801(3) 0.4605(3) 0.33552(19) 0.0251(10) Uani 1 1 d . . . . .
C72 C -0.1541(3) 0.4957(3) 0.3417(2) 0.0276(10) Uani 1 1 d . . . . .
C73 C -0.2020(3) 0.4738(3) 0.3254(2) 0.0331(12) Uani 1 1 d . . . . .
H73 H -0.2519 0.4969 0.3300 0.040 Uiso 1 1 calc R . . . .
C74 C -0.1784(3) 0.4191(4) 0.3027(2) 0.0384(13) Uani 1 1 d . . . . .
C75 C -0.1048(3) 0.3830(3) 0.2998(2) 0.0366(13) Uani 1 1 d . . . . .
H75 H -0.0878 0.3439 0.2862 0.044 Uiso 1 1 calc R . . . .
C76 C -0.0542(3) 0.4022(3) 0.3163(2) 0.0284(11) Uani 1 1 d . . . . .
C77 C 0.0244(3) 0.3558(3) 0.3166(2) 0.0292(11) Uani 1 1 d . . . . .
C78 C 0.0497(4) 0.2791(3) 0.3253(3) 0.0491(17) Uani 1 1 d . . . . .
H78A H 0.0525 0.2718 0.2887 0.074 Uiso 1 1 calc GR . . . .
H78B H 0.0155 0.2637 0.3455 0.074 Uiso 1 1 calc GR . . . .
H78C H 0.0978 0.2512 0.3474 0.074 Uiso 1 1 calc GR . . . .
C79 C -0.2321(4) 0.3982(5) 0.2831(3) 0.058(2) Uani 1 1 d . . . . .
H79A H -0.2558 0.3824 0.3150 0.087 Uiso 1 1 calc GR . . . .
H79B H -0.2063 0.3594 0.2679 0.087 Uiso 1 1 calc GR . . . .
H79C H -0.2689 0.4394 0.2538 0.087 Uiso 1 1 calc GR . . . .
C80 C -0.1799(3) 0.5556(3) 0.3647(2) 0.0284(10) Uani 1 1 d . . . . .
H80A H -0.1711 0.5944 0.3391 0.034 Uiso 1 1 calc R . . . .
H80B H -0.2330 0.5743 0.3658 0.034 Uiso 1 1 calc R . . . .
C81 C -0.1635(3) 0.4832(3) 0.4633(2) 0.0296(11) Uani 1 1 d . . . . .
H81A H -0.1627 0.4477 0.4469 0.035 Uiso 1 1 calc R . . . .
H81B H -0.2133 0.5086 0.4722 0.035 Uiso 1 1 calc R . . . .
C82 C -0.1098(3) 0.4451(3) 0.5173(2) 0.0275(10) Uani 1 1 d . . . . .
H82A H -0.1180 0.4784 0.5383 0.033 Uiso 1 1 calc R . . . .
H82B H -0.1170 0.4045 0.5417 0.033 Uiso 1 1 calc R . . . .
C83 C -0.1618(3) 0.5976(3) 0.4390(2) 0.0255(10) Uani 1 1 d . . . . .
H83A H -0.1547 0.5833 0.4805 0.031 Uiso 1 1 calc R . . . .
H83B H -0.2133 0.6323 0.4256 0.031 Uiso 1 1 calc R . . . .
C84 C -0.1133(3) 0.6323(3) 0.4140(2) 0.0271(10) Uani 1 1 d . . . . .
H84A H -0.1286 0.6564 0.3731 0.033 Uiso 1 1 calc R . . . .
H84B H -0.1195 0.6688 0.4311 0.033 Uiso 1 1 calc R . . . .
C85 C -0.0372(3) 0.4938(3) 0.1822(2) 0.0286(11) Uani 1 1 d . . . . .
C86 C -0.0190(3) 0.4308(3) 0.1698(2) 0.0330(12) Uani 1 1 d . . . . .
C87 C -0.0753(4) 0.4186(4) 0.1534(3) 0.0446(16) Uani 1 1 d . . . . .
H87 H -0.0633 0.3756 0.1461 0.054 Uiso 1 1 calc R . . . .
C88 C -0.1476(3) 0.4671(4) 0.1476(3) 0.0441(15) Uani 1 1 d . . . . .
C89 C -0.1638(3) 0.5274(4) 0.1603(2) 0.0408(14) Uani 1 1 d . . . . .
H89 H -0.2133 0.5612 0.1563 0.049 Uiso 1 1 calc R . . . .
C90 C -0.1101(3) 0.5418(3) 0.1792(2) 0.0288(11) Uani 1 1 d . . . . .
C91 C -0.1346(3) 0.6062(3) 0.1959(2) 0.0288(11) Uani 1 1 d . . . . .
C92 C -0.2045(3) 0.6710(4) 0.1689(3) 0.0448(15) Uani 1 1 d . . . . .
H92A H -0.2417 0.6729 0.1943 0.067 Uiso 1 1 calc GR . . . .
H92B H -0.2201 0.6687 0.1336 0.067 Uiso 1 1 calc GR . . . .
H92C H -0.1974 0.7137 0.1612 0.067 Uiso 1 1 calc GR . . . .
C93 C -0.2071(4) 0.4537(5) 0.1274(3) 0.063(2) Uani 1 1 d . . . . .
H93A H -0.2083 0.4624 0.0868 0.095 Uiso 1 1 calc GR . . . .
H93B H -0.2540 0.4859 0.1355 0.095 Uiso 1 1 calc GR . . . .
H93C H -0.1971 0.4043 0.1470 0.095 Uiso 1 1 calc GR . . . .
C94 C 0.0577(3) 0.3769(3) 0.1754(2) 0.0342(12) Uani 1 1 d . . . . .
H94A H 0.0800 0.3601 0.2146 0.041 Uiso 1 1 calc R . . . .
H94B H 0.0588 0.3355 0.1674 0.041 Uiso 1 1 calc R . . . .
C95 C 0.0721(3) 0.4294(4) 0.0774(2) 0.0391(14) Uani 1 1 d . . . . .
H95A H 0.0193 0.4615 0.0723 0.047 Uiso 1 1 calc R . . . .
H95B H 0.0791 0.3880 0.0663 0.047 Uiso 1 1 calc R . . . .
C96 C 0.1103(3) 0.4688(3) 0.0402(2) 0.0344(12) Uani 1 1 d . . . . .
H96A H 0.1576 0.4339 0.0340 0.041 Uiso 1 1 calc R . . . .
H96B H 0.0805 0.4983 0.0032 0.041 Uiso 1 1 calc R . . . .
C97 C 0.1785(4) 0.3511(3) 0.1490(3) 0.0445(15) Uani 1 1 d . U . . .
H97A H 0.1943 0.3371 0.1895 0.053 Uiso 1 1 calc R . . . .
H97B H 0.2074 0.3740 0.1278 0.053 Uiso 1 1 calc R . . . .
C98 C 0.1966(6) 0.2850(5) 0.1354(5) 0.095(3) Uani 1 1 d . U . . .
H98A H 0.1798 0.2549 0.1641 0.114 Uiso 1 1 calc R . . . .
H98B H 0.1690 0.2986 0.0986 0.114 Uiso 1 1 calc R . . . .
C111 C 0.0643(2) 0.6369(2) 0.16745(17) 0.0176(8) Uani 1 1 d . U . . .
C112 C 0.2370(2) 0.6272(3) 0.13988(17) 0.0185(8) Uani 1 1 d . U . . .
C113 C 0.1987(2) 0.4711(2) 0.23455(18) 0.0191(8) Uani 1 1 d . U . . .
C114 C 0.2058(2) 0.6041(3) 0.28980(18) 0.0201(9) Uani 1 1 d . U . . .
C115 C 0.1245(3) 0.4223(3) 0.41232(18) 0.0215(9) Uani 1 1 d . U . . .
O45 O -0.0402(6) 0.1559(5) 0.2216(4) 0.129(3) Uani 1 1 d D U . . .
O46 O 0.0235(6) 0.2139(6) 0.2154(4) 0.132(3) Uani 1 1 d D U . . .
O47 O -0.0963(6) 0.2654(6) 0.2157(6) 0.159(4) Uani 1 1 d D U . . .
N20 N -0.0375(6) 0.2140(6) 0.2192(4) 0.105(3) Uani 1 1 d D U . . .
O100 O 0.5504(3) 0.4485(4) 0.4082(3) 0.085(2) Uani 1 1 d . . . . .
H100 H 0.5063 0.4692 0.3953 0.127 Uiso 1 1 calc GR . . . .
C100 C 0.5902(5) 0.4684(9) 0.3665(4) 0.128(6) Uani 1 1 d . . . . .
H10C H 0.5845 0.4544 0.3344 0.191 Uiso 1 1 calc GR . . . .
H10D H 0.6417 0.4445 0.3817 0.191 Uiso 1 1 calc GR . . . .
H10E H 0.5724 0.5201 0.3543 0.191 Uiso 1 1 calc GR . . . .
O101 O -0.0979(4) 0.6907(4) 0.0108(3) 0.089(2) Uani 1 1 d . . . . .
H101 H -0.0926 0.7187 0.0243 0.134 Uiso 1 1 calc GR . . . .
C101 C -0.0789(8) 0.6274(5) 0.0517(3) 0.109(5) Uani 1 1 d . . . . .
H10F H -0.1124 0.6085 0.0469 0.164 Uiso 1 1 calc GR . . . .
H10G H -0.0812 0.6339 0.0885 0.164 Uiso 1 1 calc GR . . . .
H10H H -0.0293 0.5938 0.0493 0.164 Uiso 1 1 calc GR . . . .
O102 O 0.1691(5) 1.0801(5) 0.1291(4) 0.111(3) Uani 1 1 d . . . . .
H102 H 0.2102 1.0448 0.1355 0.167 Uiso 1 1 calc GR . . . .
C102 C 0.1761(8) 1.1377(7) 0.1372(6) 0.124(5) Uani 1 1 d . . . . .
H10I H 0.1653 1.1755 0.1009 0.185 Uiso 1 1 calc GR . . . .
H10J H 0.2258 1.1210 0.1536 0.185 Uiso 1 1 calc GR . . . .
H10K H 0.1419 1.1563 0.1626 0.185 Uiso 1 1 calc GR . . . .
H3 H 0.122(7) 0.669(7) 0.363(5) 0.148 Uiso 1 1 d R . . . .
O103 O 0.4097(3) 0.5353(3) 0.36340(18) 0.0526(12) Uani 1 1 d . . . . .
H10L H 0.4008 0.5694 0.3317 0.063 Uiso 1 1 d G . . . .
H10M H 0.3855 0.5123 0.3614 0.063 Uiso 1 1 d G . . . .


_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 O1 2.290(3) . ?
Gd1 O3 2.428(3) . ?
Gd1 O4 2.419(3) . ?
Gd1 O29 2.422(3) . ?
Gd1 O30 2.614(3) . ?
Gd1 O38 2.357(3) . ?
Gd1 O44 2.312(3) . ?
Gd1 N2 2.668(4) . ?
Gd2 O2 2.443(3) . ?
Gd2 O5 2.242(4) . ?
Gd2 O7 2.325(3) . ?
Gd2 O8 2.437(3) . ?
Gd2 O30 2.423(3) . ?
Gd2 O31 2.562(3) . ?
Gd2 O32 2.576(3) . ?
Gd2 O34 2.511(3) . ?
Gd2 N4 2.660(4) . ?
Gd3 O6 2.446(3) . ?
Gd3 O9 2.301(3) . ?
Gd3 O11 2.417(3) . ?
Gd3 O12 2.405(3) . ?
Gd3 O32 2.537(3) . ?
Gd3 O33 2.521(3) . ?
Gd3 O38 2.421(3) . ?
Gd3 O39 2.444(3) . ?
Gd3 N6 2.716(4) . ?
Gd4 O10 2.428(3) . ?
Gd4 O13 2.287(3) . ?
Gd4 O15 2.427(3) . ?
Gd4 O16 2.367(4) . ?
Gd4 O33 2.563(3) . ?
Gd4 O34 2.521(3) . ?
Gd4 O35 2.549(3) . ?
Gd4 O36 2.450(3) . ?
Gd4 N8 2.624(4) . ?
Gd5 O17 2.283(3) . ?
Gd5 O19 2.381(4) . ?
Gd5 O20 2.467(3) . ?
Gd5 O36 2.488(3) . ?
Gd5 O37 2.565(3) . ?
Gd5 O40 2.455(3) . ?
Gd5 O41 2.565(3) . ?
Gd5 O42 2.434(3) . ?
Gd5 N10 2.661(4) . ?
Gd6 O21 2.307(3) . ?
Gd6 O25 2.365(3) . ?
Gd6 O29 2.343(3) . ?
Gd6 O37 2.353(3) . ?
Gd6 O41 2.361(3) . ?
Gd6 O44 2.386(3) . ?
Gd6 N11 2.610(4) . ?
Gd6 N13 2.552(4) . ?
Zn1 O25 2.022(3) . ?
Zn1 O27 2.031(3) . ?
Zn1 O31 2.079(3) . ?
Zn1 O35 2.002(3) . ?
Zn1 N14 2.186(4) . ?
Zn2 O21 2.023(3) . ?
Zn2 O23 2.068(3) . ?
Zn2 O24 1.998(3) . ?
Zn2 O43 1.989(3) . ?
Zn2 N12 2.164(4) . ?
O1 C1 1.326(6) . ?
O2 N1 1.336(5) . ?
O3 C12 1.433(6) . ?
O3 H3 0.86(13) . ?
O4 H4 0.8400 . ?
O4 C14 1.430(6) . ?
O5 C15 1.333(6) . ?
O6 N3 1.351(5) . ?
O7 H7 0.8400 . ?
O7 C26 1.424(6) . ?
O8 H8 0.8400 . ?
O8 C28 1.433(6) . ?
O9 C29 1.332(5) . ?
O10 N5 1.337(5) . ?
O11 C40 1.445(6) . ?
O12 H12 0.8400 . ?
O12 C42 1.432(6) . ?
O13 C43 1.329(6) . ?
O14 H14 0.8400 . ?
O14 N7 1.326(5) . ?
O15 C54 1.431(6) . ?
O16 C56 1.415(6) . ?
O17 C57 1.330(6) . ?
O18 H18 0.8400 . ?
O18 N9 1.337(6) . ?
O19 H19 0.8400 . ?
O19 C68 1.410(6) . ?
O20 H20 0.8400 . ?
O20 C70 1.429(7) . ?
O21 C71 1.355(5) . ?
O22 H22 0.8400 . ?
O22 N11 1.408(6) . ?
O23 H23 0.8400 . ?
O23 C82 1.427(6) . ?
O24 C84 1.426(6) . ?
O25 C85 1.356(5) . ?
O26 H26 0.8400 . ?
O26 N13 1.401(5) . ?
O27 C96 1.417(6) . ?
O28 H28 0.8400 . ?
O28 C98 1.266(12) . ?
O29 C111 1.289(5) . ?
O30 C111 1.280(6) . ?
O31 C111 1.280(5) . ?
O32 C112 1.278(6) . ?
O33 C112 1.288(5) . ?
O34 C112 1.278(5) . ?
O35 C113 1.277(5) . ?
O36 C113 1.276(5) . ?
O37 C113 1.290(5) . ?
O38 C114 1.319(6) . ?
O39 C114 1.264(5) . ?
O40 C114 1.276(5) . ?
O41 C115 1.291(6) . ?
O42 C115 1.284(6) . ?
O43 C115 1.259(5) . ?
O44 H44 0.70(6) . ?
N1 H1 0.83(3) . ?
N1 C7 1.288(7) . ?
N2 C10 1.479(7) . ?
N2 C11 1.493(6) . ?
N2 C13 1.470(7) . ?
N3 H3A 0.83(3) . ?
N3 C21 1.289(6) . ?
N4 C24 1.487(7) . ?
N4 C25 1.481(7) . ?
N4 C27 1.479(6) . ?
N5 H5 0.84(3) . ?
N5 C35 1.302(6) . ?
N6 C38 1.493(7) . ?
N6 C39 1.471(6) . ?
N6 C41 1.487(7) . ?
N7 H7A 0.83(3) . ?
N7 C49 1.298(6) . ?
N8 C52 1.492(7) . ?
N8 C53 1.486(7) . ?
N8 C55 1.487(7) . ?
N9 H9 0.83(3) . ?
N9 C63 1.287(7) . ?
N10 C66 1.490(7) . ?
N10 C67 1.484(7) . ?
N10 C69 1.495(7) . ?
N11 C77 1.301(6) . ?
N12 C80 1.486(6) . ?
N12 C81 1.483(6) . ?
N12 C83 1.472(6) . ?
N13 C91 1.286(6) . ?
N14 C94 1.484(6) . ?
N14 C95 1.474(7) . ?
N14 C97 1.477(8) . ?
C1 C2 1.416(7) . ?
C1 C6 1.428(7) . ?
C2 C3 1.388(8) . ?
C2 C10 1.497(7) . ?
C3 H3B 0.9500 . ?
C3 C4 1.399(9) . ?
C4 C5 1.378(9) . ?
C4 C9 1.512(9) . ?
C5 H5A 0.9500 . ?
C5 C6 1.410(8) . ?
C6 C7 1.461(8) . ?
C7 C8 1.501(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.466(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.407(7) . ?
C15 C20 1.406(8) . ?
C16 C17 1.388(7) . ?
C16 C24 1.497(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(9) . ?
C18 C19 1.377(8) . ?
C18 C23 1.521(8) . ?
C19 H19A 0.9500 . ?
C19 C20 1.409(7) . ?
C20 C21 1.470(7) . ?
C21 C22 1.498(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.394(7) . ?
C29 C34 1.423(8) . ?
C30 C31 1.375(7) . ?
C30 C38 1.507(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(10) . ?
C32 C33 1.376(9) . ?
C32 C37 1.513(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(7) . ?
C34 C35 1.477(8) . ?
C35 C36 1.476(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.497(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.403(7) . ?
C43 C48 1.419(7) . ?
C44 C45 1.397(7) . ?
C44 C52 1.500(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(8) . ?
C46 C47 1.377(8) . ?
C46 C51 1.514(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(6) . ?
C48 C49 1.460(7) . ?
C49 C50 1.507(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.513(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.415(8) . ?
C57 C62 1.426(8) . ?
C58 C59 1.392(8) . ?
C58 C66 1.498(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.406(11) . ?
C60 C61 1.372(11) . ?
C60 C65 1.514(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(8) . ?
C62 C63 1.454(9) . ?
C63 C64 1.489(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.520(8) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.486(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.409(7) . ?
C71 C76 1.398(7) . ?
C72 C73 1.400(7) . ?
C72 C80 1.490(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(8) . ?
C74 C75 1.386(8) . ?
C74 C79 1.524(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.405(7) . ?
C76 C77 1.492(7) . ?
C77 C78 1.485(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.534(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.528(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.409(8) . ?
C85 C90 1.400(7) . ?
C86 C87 1.406(7) . ?
C86 C94 1.484(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.382(9) . ?
C88 C89 1.365(9) . ?
C88 C93 1.522(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.414(7) . ?
C90 C91 1.480(8) . ?
C91 C92 1.496(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.525(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.492(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O45 N20 1.297(10) . ?
O46 N20 1.262(10) . ?
O47 N20 1.227(10) . ?
O100 H100 0.8400 . ?
O100 C100 1.399(12) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
O101 H101 0.8400 . ?
O101 C101 1.351(10) . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
O102 H102 0.8400 . ?
O102 C102 1.419(12) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
O103 H10L 0.8689 . ?
O103 H10M 0.8701 . ?

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 Gd1 O3 136.97(11) . . ?
O1 Gd1 O4 84.58(12) . . ?
O1 Gd1 O29 83.18(11) . . ?
O1 Gd1 O30 67.89(10) . . ?
O1 Gd1 O38 135.42(11) . . ?
O1 Gd1 O44 91.04(12) . . ?
O1 Gd1 N2 71.62(12) . . ?
O3 Gd1 O30 149.37(11) . . ?
O3 Gd1 N2 65.39(12) . . ?
O4 Gd1 O3 80.57(12) . . ?
O4 Gd1 O29 137.26(10) . . ?
O4 Gd1 O30 85.99(10) . . ?
O4 Gd1 N2 66.97(12) . . ?
O29 Gd1 O3 132.83(11) . . ?
O29 Gd1 O30 51.52(10) . . ?
O29 Gd1 N2 143.71(12) . . ?
O30 Gd1 N2 132.89(11) . . ?
O38 Gd1 O3 78.26(11) . . ?
O38 Gd1 O4 74.57(11) . . ?
O38 Gd1 O29 86.18(11) . . ?
O38 Gd1 O30 71.66(10) . . ?
O38 Gd1 N2 130.08(12) . . ?
O44 Gd1 O3 84.67(12) . . ?
O44 Gd1 O4 152.94(11) . . ?
O44 Gd1 O29 68.09(10) . . ?
O44 Gd1 O30 117.03(10) . . ?
O44 Gd1 O38 124.32(11) . . ?
O44 Gd1 N2 86.29(12) . . ?
O2 Gd2 O31 72.80(11) . . ?
O2 Gd2 O32 138.08(11) . . ?
O2 Gd2 O34 144.06(11) . . ?
O2 Gd2 N4 73.82(12) . . ?
O5 Gd2 O2 79.90(13) . . ?
O5 Gd2 O7 139.84(12) . . ?
O5 Gd2 O8 83.77(13) . . ?
O5 Gd2 O30 81.86(11) . . ?
O5 Gd2 O31 131.27(11) . . ?
O5 Gd2 O32 76.12(11) . . ?
O5 Gd2 O34 127.28(11) . . ?
O5 Gd2 N4 75.64(13) . . ?
O7 Gd2 O2 78.95(13) . . ?
O7 Gd2 O8 89.76(13) . . ?
O7 Gd2 O30 123.88(12) . . ?
O7 Gd2 O31 72.75(11) . . ?
O7 Gd2 O32 138.86(12) . . ?
O7 Gd2 O34 88.12(12) . . ?
O7 Gd2 N4 65.85(13) . . ?
O8 Gd2 O2 138.16(11) . . ?
O8 Gd2 O31 141.63(12) . . ?
O8 Gd2 O32 72.38(10) . . ?
O8 Gd2 O34 74.27(11) . . ?
O8 Gd2 N4 64.86(12) . . ?
O30 Gd2 O2 74.49(10) . . ?
O30 Gd2 O8 140.49(11) . . ?
O30 Gd2 O31 52.51(10) . . ?
O30 Gd2 O32 68.50(10) . . ?
O30 Gd2 O34 85.76(10) . . ?
O30 Gd2 N4 143.72(12) . . ?
O31 Gd2 O32 98.45(10) . . ?
O31 Gd2 N4 130.57(12) . . ?
O32 Gd2 N4 130.51(12) . . ?
O34 Gd2 O31 71.35(10) . . ?
O34 Gd2 O32 51.79(10) . . ?
O34 Gd2 N4 130.52(12) . . ?
O6 Gd3 O32 75.63(11) . . ?
O6 Gd3 O33 127.71(10) . . ?
O6 Gd3 N6 79.25(12) . . ?
O9 Gd3 O6 150.18(11) . . ?
O9 Gd3 O11 85.28(12) . . ?
O9 Gd3 O12 94.01(13) . . ?
O9 Gd3 O32 122.01(11) . . ?
O9 Gd3 O33 74.81(11) . . ?
O9 Gd3 O38 123.80(11) . . ?
O9 Gd3 O39 70.07(11) . . ?
O9 Gd3 N6 71.15(13) . . ?
O11 Gd3 O6 78.87(12) . . ?
O11 Gd3 O32 69.62(11) . . ?
O11 Gd3 O33 84.38(11) . . ?
O11 Gd3 O38 144.40(11) . . ?
O11 Gd3 O39 149.70(12) . . ?
O11 Gd3 N6 64.87(12) . . ?
O12 Gd3 O6 75.88(12) . . ?
O12 Gd3 O11 126.24(12) . . ?
O12 Gd3 O32 143.10(12) . . ?
O12 Gd3 O33 147.03(11) . . ?
O12 Gd3 O38 76.17(11) . . ?
O12 Gd3 O39 74.44(12) . . ?
O12 Gd3 N6 64.25(12) . . ?
O32 Gd3 N6 131.20(11) . . ?
O33 Gd3 O32 52.12(10) . . ?
O33 Gd3 N6 135.24(12) . . ?
O38 Gd3 O6 81.56(11) . . ?
O38 Gd3 O32 76.88(10) . . ?
O38 Gd3 O33 84.49(10) . . ?
O38 Gd3 O39 53.88(11) . . ?
O38 Gd3 N6 139.07(12) . . ?
O39 Gd3 O6 130.91(11) . . ?
O39 Gd3 O32 108.36(10) . . ?
O39 Gd3 O33 72.60(10) . . ?
O39 Gd3 N6 119.70(11) . . ?
O10 Gd4 O15 152.03(12) . . ?
O10 Gd4 O33 75.11(11) . . ?
O10 Gd4 O34 126.18(11) . . ?
O10 Gd4 O35 130.45(10) . . ?
O10 Gd4 O36 80.68(11) . . ?
O10 Gd4 N8 88.14(13) . . ?
O13 Gd4 O10 78.07(12) . . ?
O13 Gd4 O15 85.46(12) . . ?
O13 Gd4 O16 129.25(12) . . ?
O13 Gd4 O33 75.91(11) . . ?
O13 Gd4 O34 81.87(12) . . ?
O13 Gd4 O35 150.31(11) . . ?
O13 Gd4 O36 146.27(11) . . ?
O13 Gd4 N8 69.30(13) . . ?
O15 Gd4 O33 122.65(11) . . ?
O15 Gd4 O34 72.52(11) . . ?
O15 Gd4 O35 71.08(10) . . ?
O15 Gd4 O36 123.26(11) . . ?
O15 Gd4 N8 64.77(13) . . ?
O16 Gd4 O10 75.33(12) . . ?
O16 Gd4 O15 98.86(13) . . ?
O16 Gd4 O33 134.66(11) . . ?
O16 Gd4 O34 147.77(11) . . ?
O16 Gd4 O35 73.83(11) . . ?
O16 Gd4 O36 68.41(11) . . ?
O16 Gd4 N8 67.44(12) . . ?
O33 Gd4 N8 143.84(11) . . ?
O34 Gd4 O33 51.61(10) . . ?
O34 Gd4 O35 74.01(10) . . ?
O34 Gd4 N8 129.40(12) . . ?
O35 Gd4 O33 101.25(10) . . ?
O35 Gd4 N8 113.78(12) . . ?
O36 Gd4 O33 73.48(10) . . ?
O36 Gd4 O34 90.03(10) . . ?
O36 Gd4 O35 52.18(9) . . ?
O36 Gd4 N8 135.85(12) . . ?
O17 Gd5 O19 139.95(12) . . ?
O17 Gd5 O20 80.25(12) . . ?
O17 Gd5 O36 132.51(11) . . ?
O17 Gd5 O37 150.96(11) . . ?
O17 Gd5 O40 78.17(11) . . ?
O17 Gd5 O41 92.21(11) . . ?
O17 Gd5 O42 84.20(12) . . ?
O17 Gd5 N10 74.01(14) . . ?
O19 Gd5 O20 81.96(13) . . ?
O19 Gd5 O36 71.10(11) . . ?
O19 Gd5 O37 67.99(11) . . ?
O19 Gd5 O40 139.91(11) . . ?
O19 Gd5 O41 110.86(11) . . ?
O19 Gd5 O42 85.31(12) . . ?
O19 Gd5 N10 65.97(13) . . ?
O20 Gd5 O36 68.87(10) . . ?
O20 Gd5 O37 118.95(10) . . ?
O20 Gd5 O41 166.14(12) . . ?
O20 Gd5 N10 65.49(12) . . ?
O36 Gd5 O37 51.74(9) . . ?
O36 Gd5 O41 109.41(10) . . ?
O36 Gd5 N10 120.02(12) . . ?
O37 Gd5 N10 132.40(13) . . ?
O40 Gd5 O20 97.70(11) . . ?
O40 Gd5 O36 71.54(10) . . ?
O40 Gd5 O37 77.76(10) . . ?
O40 Gd5 O41 69.20(10) . . ?
O40 Gd5 N10 149.43(13) . . ?
O41 Gd5 O37 64.06(9) . . ?
O41 Gd5 N10 123.77(12) . . ?
O42 Gd5 O20 137.65(11) . . ?
O42 Gd5 O36 142.31(11) . . ?
O42 Gd5 O37 92.61(11) . . ?
O42 Gd5 O40 117.27(11) . . ?
O42 Gd5 O41 51.80(11) . . ?
O42 Gd5 N10 72.42(12) . . ?
O21 Gd6 O25 112.23(11) . . ?
O21 Gd6 O29 151.92(12) . . ?
O21 Gd6 O37 131.76(12) . . ?
O21 Gd6 O41 79.36(11) . . ?
O21 Gd6 O44 87.91(11) . . ?
O21 Gd6 N11 67.35(12) . . ?
O21 Gd6 N13 76.37(12) . . ?
O25 Gd6 O44 130.44(12) . . ?
O25 Gd6 N11 74.98(13) . . ?
O25 Gd6 N13 69.65(12) . . ?
O29 Gd6 O25 76.09(11) . . ?
O29 Gd6 O37 75.16(11) . . ?
O29 Gd6 O41 108.40(11) . . ?
O29 Gd6 O44 68.21(11) . . ?
O29 Gd6 N11 139.24(12) . . ?
O29 Gd6 N13 82.24(12) . . ?
O37 Gd6 O25 80.26(11) . . ?
O37 Gd6 O41 70.51(11) . . ?
O37 Gd6 O44 120.08(11) . . ?
O37 Gd6 N11 72.17(12) . . ?
O37 Gd6 N13 145.92(11) . . ?
O41 Gd6 O25 147.60(12) . . ?
O41 Gd6 O44 78.13(11) . . ?
O41 Gd6 N11 82.86(12) . . ?
O41 Gd6 N13 142.13(12) . . ?
O44 Gd6 N11 151.24(12) . . ?
O44 Gd6 N13 72.40(12) . . ?
N13 Gd6 N11 113.15(13) . . ?
O25 Zn1 O27 148.65(13) . . ?
O25 Zn1 O31 95.02(13) . . ?
O25 Zn1 N14 89.81(14) . . ?
O27 Zn1 O31 88.37(13) . . ?
O27 Zn1 N14 79.84(15) . . ?
O31 Zn1 N14 164.24(15) . . ?
O35 Zn1 O25 113.18(13) . . ?
O35 Zn1 O27 98.05(13) . . ?
O35 Zn1 O31 88.22(13) . . ?
O35 Zn1 N14 103.66(16) . . ?
O21 Zn2 O23 130.54(14) . . ?
O21 Zn2 N12 88.58(14) . . ?
O23 Zn2 N12 80.97(14) . . ?
O24 Zn2 O21 107.53(14) . . ?
O24 Zn2 O23 119.16(13) . . ?
O24 Zn2 N12 84.39(15) . . ?
O43 Zn2 O21 94.72(13) . . ?
O43 Zn2 O23 85.65(13) . . ?
O43 Zn2 O24 108.60(14) . . ?
O43 Zn2 N12 164.80(15) . . ?
C1 O1 Gd1 145.8(3) . . ?
N1 O2 Gd2 118.7(3) . . ?
Gd1 O3 H3 119(9) . . ?
C12 O3 Gd1 124.9(3) . . ?
C12 O3 H3 116(9) . . ?
Gd1 O4 H4 113.0 . . ?
C14 O4 Gd1 120.2(3) . . ?
C14 O4 H4 109.5 . . ?
C15 O5 Gd2 135.8(3) . . ?
N3 O6 Gd3 118.1(3) . . ?
Gd2 O7 H7 123.2 . . ?
C26 O7 Gd2 127.3(3) . . ?
C26 O7 H7 109.5 . . ?
Gd2 O8 H8 122.4 . . ?
C28 O8 Gd2 124.3(3) . . ?
C28 O8 H8 109.5 . . ?
C29 O9 Gd3 136.3(3) . . ?
N5 O10 Gd4 115.2(3) . . ?
C40 O11 Gd3 124.8(3) . . ?
Gd3 O12 H12 121.3 . . ?
C42 O12 Gd3 127.6(3) . . ?
C42 O12 H12 109.5 . . ?
C43 O13 Gd4 141.3(3) . . ?
N7 O14 H14 109.5 . . ?
C54 O15 Gd4 126.3(3) . . ?
C56 O16 Gd4 123.0(3) . . ?
C57 O17 Gd5 139.1(3) . . ?
N9 O18 H18 109.5 . . ?
Gd5 O19 H19 107.0 . . ?
C68 O19 Gd5 123.8(3) . . ?
C68 O19 H19 109.5 . . ?
Gd5 O20 H20 121.4 . . ?
C70 O20 Gd5 122.5(3) . . ?
C70 O20 H20 109.5 . . ?
Zn2 O21 Gd6 120.54(14) . . ?
C71 O21 Gd6 122.0(3) . . ?
C71 O21 Zn2 117.4(3) . . ?
N11 O22 H22 109.5 . . ?
Zn2 O23 H23 108.5 . . ?
C82 O23 Zn2 114.1(3) . . ?
C82 O23 H23 109.5 . . ?
C84 O24 Zn2 111.5(3) . . ?
Zn1 O25 Gd6 118.22(13) . . ?
C85 O25 Gd6 123.8(3) . . ?
C85 O25 Zn1 117.8(3) . . ?
N13 O26 H26 109.5 . . ?
C96 O27 Zn1 115.0(3) . . ?
C98 O28 H28 109.5 . . ?
Gd6 O29 Gd1 109.27(11) . . ?
C111 O29 Gd1 99.8(3) . . ?
C111 O29 Gd6 149.7(3) . . ?
Gd2 O30 Gd1 170.49(14) . . ?
C111 O30 Gd1 91.0(2) . . ?
C111 O30 Gd2 97.0(2) . . ?
Zn1 O31 Gd2 139.88(14) . . ?
C111 O31 Gd2 90.6(3) . . ?
C111 O31 Zn1 124.1(3) . . ?
Gd3 O32 Gd2 160.97(14) . . ?
C112 O32 Gd2 92.0(2) . . ?
C112 O32 Gd3 93.2(2) . . ?
Gd3 O33 Gd4 163.72(14) . . ?
C112 O33 Gd3 93.7(3) . . ?
C112 O33 Gd4 93.4(3) . . ?
Gd2 O34 Gd4 164.22(14) . . ?
C112 O34 Gd2 95.0(3) . . ?
C112 O34 Gd4 95.7(3) . . ?
Zn1 O35 Gd4 142.62(15) . . ?
C113 O35 Gd4 91.7(2) . . ?
C113 O35 Zn1 121.7(3) . . ?
Gd4 O36 Gd5 153.34(14) . . ?
C113 O36 Gd4 96.3(2) . . ?
C113 O36 Gd5 96.1(2) . . ?
Gd6 O37 Gd5 111.69(11) . . ?
C113 O37 Gd5 92.1(2) . . ?
C113 O37 Gd6 137.6(3) . . ?
Gd1 O38 Gd3 152.34(15) . . ?
C114 O38 Gd1 113.2(3) . . ?
C114 O38 Gd3 94.2(3) . . ?
C114 O39 Gd3 94.6(3) . . ?
C114 O40 Gd5 120.9(3) . . ?
Gd6 O41 Gd5 111.45(11) . . ?
C115 O41 Gd5 92.3(3) . . ?
C115 O41 Gd6 129.2(3) . . ?
C115 O42 Gd5 98.6(3) . . ?
C115 O43 Zn2 123.3(3) . . ?
Gd1 O44 Gd6 111.62(13) . . ?
Gd1 O44 H44 126(5) . . ?
Gd6 O44 H44 101(5) . . ?
O2 N1 H1 116(5) . . ?
C7 N1 O2 125.6(4) . . ?
C7 N1 H1 118(5) . . ?
C10 N2 Gd1 111.9(3) . . ?
C10 N2 C11 105.6(4) . . ?
C11 N2 Gd1 106.1(3) . . ?
C13 N2 Gd1 110.2(3) . . ?
C13 N2 C10 110.6(4) . . ?
C13 N2 C11 112.3(4) . . ?
O6 N3 H3A 125(5) . . ?
C21 N3 O6 126.0(4) . . ?
C21 N3 H3A 109(5) . . ?
C24 N4 Gd2 109.8(3) . . ?
C25 N4 Gd2 106.0(3) . . ?
C25 N4 C24 108.3(4) . . ?
C27 N4 Gd2 112.3(3) . . ?
C27 N4 C24 111.2(4) . . ?
C27 N4 C25 109.1(4) . . ?
O10 N5 H5 116(4) . . ?
C35 N5 O10 125.2(4) . . ?
C35 N5 H5 118(4) . . ?
C38 N6 Gd3 113.8(3) . . ?
C39 N6 Gd3 110.2(3) . . ?
C39 N6 C38 110.8(4) . . ?
C39 N6 C41 109.0(4) . . ?
C41 N6 Gd3 104.9(3) . . ?
C41 N6 C38 107.9(4) . . ?
O14 N7 H7A 122(4) . . ?
C49 N7 O14 125.8(4) . . ?
C49 N7 H7A 112(4) . . ?
C52 N8 Gd4 110.7(3) . . ?
C53 N8 Gd4 109.5(3) . . ?
C53 N8 C52 109.4(4) . . ?
C53 N8 C55 109.9(4) . . ?
C55 N8 Gd4 107.3(3) . . ?
C55 N8 C52 110.0(4) . . ?
O18 N9 H9 122(5) . . ?
C63 N9 O18 125.2(5) . . ?
C63 N9 H9 112(5) . . ?
C66 N10 Gd5 110.9(3) . . ?
C66 N10 C69 111.6(5) . . ?
C67 N10 Gd5 103.8(3) . . ?
C67 N10 C66 107.6(4) . . ?
C67 N10 C69 109.5(5) . . ?
C69 N10 Gd5 113.0(3) . . ?
O22 N11 Gd6 120.8(3) . . ?
C77 N11 Gd6 128.2(4) . . ?
C77 N11 O22 110.8(4) . . ?
C80 N12 Zn2 113.3(3) . . ?
C81 N12 Zn2 107.1(3) . . ?
C81 N12 C80 110.7(4) . . ?
C83 N12 Zn2 103.5(3) . . ?
C83 N12 C80 111.1(4) . . ?
C83 N12 C81 110.9(4) . . ?
O26 N13 Gd6 113.2(3) . . ?
C91 N13 Gd6 133.8(4) . . ?
C91 N13 O26 112.1(4) . . ?
C94 N14 Zn1 112.4(3) . . ?
C95 N14 Zn1 100.6(3) . . ?
C95 N14 C94 112.1(4) . . ?
C95 N14 C97 112.8(4) . . ?
C97 N14 Zn1 108.6(3) . . ?
C97 N14 C94 110.1(5) . . ?
O1 C1 C2 120.6(4) . . ?
O1 C1 C6 121.4(5) . . ?
C2 C1 C6 117.9(5) . . ?
C1 C2 C10 119.7(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C10 120.0(5) . . ?
C2 C3 H3B 118.7 . . ?
C2 C3 C4 122.6(5) . . ?
C4 C3 H3B 118.7 . . ?
C3 C4 C9 120.4(6) . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C9 122.3(6) . . ?
C4 C5 H5A 118.6 . . ?
C4 C5 C6 122.8(6) . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C7 122.0(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 118.7(5) . . ?
N1 C7 C6 119.0(5) . . ?
N1 C7 C8 118.8(5) . . ?
C6 C7 C8 122.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C2 117.0(4) . . ?
N2 C10 H10A 108.0 . . ?
N2 C10 H10B 108.0 . . ?
C2 C10 H10A 108.0 . . ?
C2 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 N2 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O3 C12 C11 108.8(4) . . ?
O3 C12 H12A 109.9 . . ?
O3 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.6(4) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O4 C14 C13 108.0(4) . . ?
O4 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 119.8(5) . . ?
O5 C15 C20 121.2(5) . . ?
C20 C15 C16 119.0(5) . . ?
C15 C16 C24 119.6(5) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 C24 120.5(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C23 121.3(6) . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 C23 120.8(6) . . ?
C18 C19 H19A 118.8 . . ?
C18 C19 C20 122.5(5) . . ?
C20 C19 H19A 118.8 . . ?
C15 C20 C19 118.5(5) . . ?
C15 C20 C21 122.1(5) . . ?
C19 C20 C21 119.3(5) . . ?
N3 C21 C20 118.0(5) . . ?
N3 C21 C22 119.8(5) . . ?
C20 C21 C22 122.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C16 115.7(4) . . ?
N4 C24 H24A 108.4 . . ?
N4 C24 H24B 108.4 . . ?
C16 C24 H24A 108.4 . . ?
C16 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
N4 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
N4 C25 C26 111.5(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
O7 C26 C25 108.5(4) . . ?
O7 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N4 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
N4 C27 C28 113.1(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
O8 C28 C27 106.5(4) . . ?
O8 C28 H28A 110.4 . . ?
O8 C28 H28B 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O9 C29 C30 119.3(5) . . ?
O9 C29 C34 121.5(5) . . ?
C30 C29 C34 119.1(5) . . ?
C29 C30 C38 117.5(5) . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 C38 122.3(5) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C37 121.6(6) . . ?
C33 C32 C31 117.8(5) . . ?
C33 C32 C37 120.6(7) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.5(6) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C35 121.7(4) . . ?
C33 C34 C29 118.3(5) . . ?
C33 C34 C35 119.8(5) . . ?
N5 C35 C34 117.1(5) . . ?
N5 C35 C36 120.6(5) . . ?
C36 C35 C34 122.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C30 115.3(4) . . ?
N6 C38 H38A 108.5 . . ?
N6 C38 H38B 108.5 . . ?
C30 C38 H38A 108.5 . . ?
C30 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
N6 C39 H39A 109.0 . . ?
N6 C39 H39B 109.0 . . ?
N6 C39 C40 113.1(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O11 C40 C39 107.9(4) . . ?
O11 C40 H40A 110.1 . . ?
O11 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N6 C41 H41A 109.2 . . ?
N6 C41 H41B 109.2 . . ?
N6 C41 C42 112.0(5) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
O12 C42 C41 107.3(4) . . ?
O12 C42 H42A 110.2 . . ?
O12 C42 H42B 110.2 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O13 C43 C44 120.4(4) . . ?
O13 C43 C48 121.0(5) . . ?
C44 C43 C48 118.5(4) . . ?
C43 C44 C52 123.4(4) . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 C52 116.7(5) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C51 121.2(5) . . ?
C47 C46 C45 117.3(4) . . ?
C47 C46 C51 121.5(5) . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.5(5) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 C49 121.2(4) . . ?
C47 C48 C43 119.5(5) . . ?
C47 C48 C49 119.2(4) . . ?
N7 C49 C48 118.5(4) . . ?
N7 C49 C50 118.3(5) . . ?
C48 C49 C50 123.1(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C44 116.7(5) . . ?
N8 C52 H52A 108.1 . . ?
N8 C52 H52B 108.1 . . ?
C44 C52 H52A 108.1 . . ?
C44 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
N8 C53 H53A 109.3 . . ?
N8 C53 H53B 109.3 . . ?
N8 C53 C54 111.7(4) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
O15 C54 C53 108.2(4) . . ?
O15 C54 H54A 110.1 . . ?
O15 C54 H54B 110.1 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
N8 C55 H55A 109.4 . . ?
N8 C55 H55B 109.4 . . ?
N8 C55 C56 111.0(4) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O16 C56 C55 108.5(5) . . ?
O16 C56 H56A 110.0 . . ?
O16 C56 H56B 110.0 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
O17 C57 C58 120.0(5) . . ?
O17 C57 C62 120.9(5) . . ?
C58 C57 C62 119.0(5) . . ?
C57 C58 C66 120.6(5) . . ?
C59 C58 C57 119.2(6) . . ?
C59 C58 C66 120.3(6) . . ?
C58 C59 H59 118.7 . . ?
C58 C59 C60 122.7(7) . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C65 120.6(7) . . ?
C61 C60 C59 117.8(6) . . ?
C61 C60 C65 121.6(7) . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.3(7) . . ?
C62 C61 H61 118.8 . . ?
C57 C62 C63 121.7(5) . . ?
C61 C62 C57 119.0(6) . . ?
C61 C62 C63 119.4(6) . . ?
N9 C63 C62 119.8(5) . . ?
N9 C63 C64 118.0(6) . . ?
C62 C63 C64 122.2(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 C58 113.7(5) . . ?
N10 C66 H66A 108.8 . . ?
N10 C66 H66B 108.8 . . ?
C58 C66 H66A 108.8 . . ?
C58 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
N10 C67 H67A 109.2 . . ?
N10 C67 H67B 109.2 . . ?
N10 C67 C68 111.9(4) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
O19 C68 C67 111.5(4) . . ?
O19 C68 H68 124.3 . . ?
C67 C68 H68 124.3 . . ?
N10 C69 H69A 108.8 . . ?
N10 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 N10 113.8(5) . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
O20 C70 C69 110.8(5) . . ?
O20 C70 H70A 109.5 . . ?
O20 C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O21 C71 C72 118.2(4) . . ?
O21 C71 C76 121.3(4) . . ?
C76 C71 C72 120.5(4) . . ?
C71 C72 C80 119.6(4) . . ?
C73 C72 C71 119.0(5) . . ?
C73 C72 C80 121.4(5) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.5(5) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C79 120.6(5) . . ?
C75 C74 C73 118.2(5) . . ?
C75 C74 C79 121.2(6) . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.4(5) . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C75 118.2(5) . . ?
C71 C76 C77 123.6(4) . . ?
C75 C76 C77 118.1(5) . . ?
N11 C77 C76 117.7(5) . . ?
N11 C77 C78 123.1(5) . . ?
C78 C77 C76 119.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C72 113.3(4) . . ?
N12 C80 H80A 108.9 . . ?
N12 C80 H80B 108.9 . . ?
C72 C80 H80A 108.9 . . ?
C72 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
N12 C81 H81A 109.6 . . ?
N12 C81 H81B 109.6 . . ?
N12 C81 C82 110.1(4) . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
O23 C82 C81 108.9(4) . . ?
O23 C82 H82A 109.9 . . ?
O23 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
N12 C83 H83A 109.7 . . ?
N12 C83 H83B 109.7 . . ?
N12 C83 C84 110.0(4) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
O24 C84 C83 112.0(4) . . ?
O24 C84 H84A 109.2 . . ?
O24 C84 H84B 109.2 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
O25 C85 C86 118.2(5) . . ?
O25 C85 C90 121.9(5) . . ?
C90 C85 C86 119.8(4) . . ?
C85 C86 C94 121.4(4) . . ?
C87 C86 C85 118.7(5) . . ?
C87 C86 C94 119.9(5) . . ?
C86 C87 H87 118.9 . . ?
C88 C87 C86 122.2(6) . . ?
C88 C87 H87 118.9 . . ?
C87 C88 C93 120.9(6) . . ?
C89 C88 C87 118.0(5) . . ?
C89 C88 C93 121.1(6) . . ?
C88 C89 H89 118.6 . . ?
C88 C89 C90 122.8(6) . . ?
C90 C89 H89 118.6 . . ?
C85 C90 C89 118.3(5) . . ?
C85 C90 C91 123.8(4) . . ?
C89 C90 C91 117.9(5) . . ?
N13 C91 C90 117.6(5) . . ?
N13 C91 C92 121.1(5) . . ?
C90 C91 C92 121.0(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N14 C94 C86 113.0(5) . . ?
N14 C94 H94A 109.0 . . ?
N14 C94 H94B 109.0 . . ?
C86 C94 H94A 109.0 . . ?
C86 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
N14 C95 H95A 109.6 . . ?
N14 C95 H95B 109.6 . . ?
N14 C95 C96 110.4(4) . . ?
H95A C95 H95B 108.1 . . ?
C96 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
O27 C96 C95 110.8(4) . . ?
O27 C96 H96A 109.5 . . ?
O27 C96 H96B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
N14 C97 H97A 108.2 . . ?
N14 C97 H97B 108.2 . . ?
N14 C97 C98 116.4(7) . . ?
H97A C97 H97B 107.3 . . ?
C98 C97 H97A 108.2 . . ?
C98 C97 H97B 108.2 . . ?
O28 C98 C97 115.4(9) . . ?
O28 C98 H98A 108.4 . . ?
O28 C98 H98B 108.4 . . ?
C97 C98 H98A 108.4 . . ?
C97 C98 H98B 108.4 . . ?
H98A C98 H98B 107.5 . . ?
O30 C111 O29 117.5(4) . . ?
O30 C111 O31 119.3(4) . . ?
O31 C111 O29 123.2(4) . . ?
O32 C112 O33 120.0(4) . . ?
O32 C112 O34 120.8(4) . . ?
O34 C112 O33 119.2(4) . . ?
O35 C113 O37 122.4(4) . . ?
O36 C113 O35 119.0(4) . . ?
O36 C113 O37 118.5(4) . . ?
O39 C114 O38 117.1(4) . . ?
O39 C114 O40 124.7(4) . . ?
O40 C114 O38 118.2(4) . . ?
O42 C115 O41 116.2(4) . . ?
O43 C115 O41 122.4(4) . . ?
O43 C115 O42 121.4(4) . . ?
O46 N20 O45 117.2(11) . . ?
O47 N20 O45 115.6(11) . . ?
O47 N20 O46 126.8(11) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
O100 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10F 109.5 . . ?
O101 C101 H10G 109.5 . . ?
O101 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C102 O102 H102 109.5 . . ?
O102 C102 H10I 109.5 . . ?
O102 C102 H10J 109.5 . . ?
O102 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10L O103 H10M 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O6 0.84 1.85 2.656(5) 160.1 .
O7 H7 O27 0.84 1.66 2.488(5) 166.7 .
O8 H8 O14 0.84 1.79 2.607(5) 163.8 .
O12 H12 O18 0.84 1.79 2.626(5) 176.5 .
O14 H14 O11 0.84 1.77 2.578(5) 160.9 .
O19 H19 O16 0.84 1.66 2.487(5) 167.7 .
O20 H20 O10 0.84 1.91 2.747(5) 173.0 .
O22 H22 O37 0.84 2.13 2.813(5) 138.6 .
O23 H23 O24 0.84 1.62 2.458(5) 172.5 2_566
O26 H26 O44 0.84 1.83 2.587(5) 149.8 .
O44 H44 O24 0.70(6) 2.24(6) 2.897(4) 156(6) .
N1 H1 O1 0.83(3) 1.89(5) 2.584(5) 140(7) .
N1 H1 O30 0.83(3) 2.14(6) 2.783(5) 133(6) .
N3 H3A O5 0.83(3) 1.79(4) 2.557(5) 152(7) .
N5 H5 O9 0.84(3) 1.87(5) 2.564(6) 139(5) .
N5 H5 O33 0.84(3) 2.19(5) 2.760(5) 125(5) .
N7 H7A O13 0.83(3) 1.79(4) 2.534(6) 149(6) .
N9 H9 O17 0.83(3) 1.83(5) 2.569(6) 147(7) .
O100 H100 O103 0.84 1.89 2.714(8) 166.5 .
O101 H101 O2 0.84 1.95 2.709(7) 149.6 .
O3 H3 O18 0.86(13) 1.77(13) 2.533(5) 147(12) .
O103 H10L O9 0.87 1.96 2.767(5) 154.6 .

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
Gd1 O1 C1 C2 -16.7(9) . . . . ?
Gd1 O1 C1 C6 160.3(4) . . . . ?
Gd1 O3 C12 C11 20.6(6) . . . . ?
Gd1 O4 C14 C13 -46.1(5) . . . . ?
Gd1 O29 C111 O30 5.1(4) . . . . ?
Gd1 O29 C111 O31 -176.8(3) . . . . ?
Gd1 O30 C111 O29 -4.7(4) . . . . ?
Gd1 O30 C111 O31 177.2(3) . . . . ?
Gd1 O38 C114 O39 -170.4(3) . . . . ?
Gd1 O38 C114 O40 8.4(5) . . . . ?
Gd1 N2 C10 C2 -70.7(5) . . . . ?
Gd1 N2 C11 C12 50.1(5) . . . . ?
Gd1 N2 C13 C14 -30.7(5) . . . . ?
Gd2 O2 N1 C7 151.6(5) . . . . ?
Gd2 O5 C15 C16 48.9(7) . . . . ?
Gd2 O5 C15 C20 -130.3(4) . . . . ?
Gd2 O7 C26 C25 -19.0(6) . . . . ?
Gd2 O8 C28 C27 -41.4(5) . . . . ?
Gd2 O30 C111 O29 170.2(3) . . . . ?
Gd2 O30 C111 O31 -8.0(4) . . . . ?
Gd2 O31 C111 O29 -170.5(4) . . . . ?
Gd2 O31 C111 O30 7.5(4) . . . . ?
Gd2 O32 C112 O33 -171.6(3) . . . . ?
Gd2 O32 C112 O34 6.7(4) . . . . ?
Gd2 O34 C112 O32 -6.9(4) . . . . ?
Gd2 O34 C112 O33 171.4(3) . . . . ?
Gd2 N4 C24 C16 67.1(4) . . . . ?
Gd2 N4 C25 C26 -49.0(4) . . . . ?
Gd2 N4 C27 C28 -35.8(5) . . . . ?
Gd3 O6 N3 C21 -127.8(4) . . . . ?
Gd3 O9 C29 C30 57.6(6) . . . . ?
Gd3 O9 C29 C34 -125.1(5) . . . . ?
Gd3 O11 C40 C39 -38.0(6) . . . . ?
Gd3 O12 C42 C41 16.9(6) . . . . ?
Gd3 O32 C112 O33 -9.9(4) . . . . ?
Gd3 O32 C112 O34 168.4(3) . . . . ?
Gd3 O33 C112 O32 10.0(4) . . . . ?
Gd3 O33 C112 O34 -168.4(3) . . . . ?
Gd3 O38 C114 O39 5.4(4) . . . . ?
Gd3 O38 C114 O40 -175.8(3) . . . . ?
Gd3 O39 C114 O38 -5.3(4) . . . . ?
Gd3 O39 C114 O40 176.0(4) . . . . ?
Gd3 N6 C38 C30 63.5(5) . . . . ?
Gd3 N6 C39 C40 -39.0(5) . . . . ?
Gd3 N6 C41 C42 53.4(5) . . . . ?
Gd4 O10 N5 C35 -128.5(4) . . . . ?
Gd4 O13 C43 C44 26.5(7) . . . . ?
Gd4 O13 C43 C48 -155.7(4) . . . . ?
Gd4 O15 C54 C53 -18.0(6) . . . . ?
Gd4 O16 C56 C55 -34.3(6) . . . . ?
Gd4 O33 C112 O32 175.3(3) . . . . ?
Gd4 O33 C112 O34 -3.0(4) . . . . ?
Gd4 O34 C112 O32 -175.3(3) . . . . ?
Gd4 O34 C112 O33 3.1(4) . . . . ?
Gd4 O35 C113 O36 9.1(4) . . . . ?
Gd4 O35 C113 O37 -169.5(4) . . . . ?
Gd4 O36 C113 O35 -9.5(4) . . . . ?
Gd4 O36 C113 O37 169.1(4) . . . . ?
Gd4 N8 C52 C44 -68.9(5) . . . . ?
Gd4 N8 C53 C54 -48.9(5) . . . . ?
Gd4 N8 C55 C56 -46.0(5) . . . . ?
Gd5 O17 C57 C58 -39.9(8) . . . . ?
Gd5 O17 C57 C62 137.3(5) . . . . ?
Gd5 O19 C68 C67 3.8(6) . . . . ?
Gd5 O20 C70 C69 37.0(7) . . . . ?
Gd5 O36 C113 O35 -165.8(4) . . . . ?
Gd5 O36 C113 O37 12.8(4) . . . . ?
Gd5 O37 C113 O35 166.2(4) . . . . ?
Gd5 O37 C113 O36 -12.3(4) . . . . ?
Gd5 O40 C114 O38 149.9(3) . . . . ?
Gd5 O40 C114 O39 -31.4(5) . . . . ?
Gd5 O41 C115 O42 -9.8(4) . . . . ?
Gd5 O41 C115 O43 168.7(4) . . . . ?
Gd5 O42 C115 O41 10.4(4) . . . . ?
Gd5 O42 C115 O43 -168.0(4) . . . . ?
Gd5 N10 C66 C58 -70.9(5) . . . . ?
Gd5 N10 C67 C68 52.1(5) . . . . ?
Gd5 N10 C69 C70 30.4(7) . . . . ?
Gd6 O21 C71 C72 -123.2(4) . . . . ?
Gd6 O21 C71 C76 56.4(6) . . . . ?
Gd6 O25 C85 C86 -120.5(4) . . . . ?
Gd6 O25 C85 C90 59.2(6) . . . . ?
Gd6 O29 C111 O30 168.6(4) . . . . ?
Gd6 O29 C111 O31 -13.3(8) . . . . ?
Gd6 O37 C113 O35 -67.7(6) . . . . ?
Gd6 O37 C113 O36 113.7(4) . . . . ?
Gd6 O41 C115 O42 110.6(4) . . . . ?
Gd6 O41 C115 O43 -71.0(5) . . . . ?
Gd6 N11 C77 C76 -5.8(7) . . . . ?
Gd6 N11 C77 C78 174.0(4) . . . . ?
Gd6 N13 C91 C90 18.6(7) . . . . ?
Gd6 N13 C91 C92 -165.9(4) . . . . ?
Zn1 O25 C85 C86 54.8(6) . . . . ?
Zn1 O25 C85 C90 -125.6(4) . . . . ?
Zn1 O27 C96 C95 5.8(6) . . . . ?
Zn1 O31 C111 O29 -12.1(6) . . . . ?
Zn1 O31 C111 O30 165.9(3) . . . . ?
Zn1 O35 C113 O36 -153.3(3) . . . . ?
Zn1 O35 C113 O37 28.2(6) . . . . ?
Zn1 N14 C94 C86 52.5(5) . . . . ?
Zn1 N14 C95 C96 50.8(5) . . . . ?
Zn1 N14 C97 C98 -168.6(6) . . . . ?
Zn2 O21 C71 C72 59.9(5) . . . . ?
Zn2 O21 C71 C76 -120.4(4) . . . . ?
Zn2 O23 C82 C81 33.7(5) . . . . ?
Zn2 O24 C84 C83 29.4(5) . . . . ?
Zn2 O43 C115 O41 11.6(6) . . . . ?
Zn2 O43 C115 O42 -170.0(3) . . . . ?
Zn2 N12 C80 C72 54.4(5) . . . . ?
Zn2 N12 C81 C82 38.9(5) . . . . ?
Zn2 N12 C83 C84 40.1(4) . . . . ?
O1 C1 C2 C3 176.1(5) . . . . ?
O1 C1 C2 C10 -7.8(8) . . . . ?
O1 C1 C6 C5 -176.4(5) . . . . ?
O1 C1 C6 C7 0.4(9) . . . . ?
O2 N1 C7 C6 -179.3(5) . . . . ?
O2 N1 C7 C8 0.4(9) . . . . ?
O5 C15 C16 C17 -178.8(5) . . . . ?
O5 C15 C16 C24 1.7(7) . . . . ?
O5 C15 C20 C19 179.5(4) . . . . ?
O5 C15 C20 C21 -0.4(7) . . . . ?
O6 N3 C21 C20 178.3(4) . . . . ?
O6 N3 C21 C22 -1.5(8) . . . . ?
O9 C29 C30 C31 -178.2(5) . . . . ?
O9 C29 C30 C38 4.5(7) . . . . ?
O9 C29 C34 C33 178.0(5) . . . . ?
O9 C29 C34 C35 -6.2(7) . . . . ?
O10 N5 C35 C34 -178.3(4) . . . . ?
O10 N5 C35 C36 -1.6(7) . . . . ?
O13 C43 C44 C45 176.3(4) . . . . ?
O13 C43 C44 C52 -9.4(7) . . . . ?
O13 C43 C48 C47 -178.9(4) . . . . ?
O13 C43 C48 C49 -1.1(7) . . . . ?
O14 N7 C49 C48 -175.3(4) . . . . ?
O14 N7 C49 C50 4.2(7) . . . . ?
O17 C57 C58 C59 177.0(6) . . . . ?
O17 C57 C58 C66 -2.8(8) . . . . ?
O17 C57 C62 C61 -177.0(6) . . . . ?
O17 C57 C62 C63 2.4(8) . . . . ?
O18 N9 C63 C62 178.5(5) . . . . ?
O18 N9 C63 C64 -2.1(9) . . . . ?
O21 C71 C72 C73 176.1(4) . . . . ?
O21 C71 C72 C80 -3.2(7) . . . . ?
O21 C71 C76 C75 -175.3(5) . . . . ?
O21 C71 C76 C77 9.6(8) . . . . ?
O22 N11 C77 C76 179.4(4) . . . . ?
O22 N11 C77 C78 -0.8(7) . . . . ?
O25 C85 C86 C87 -179.0(5) . . . . ?
O25 C85 C86 C94 2.7(7) . . . . ?
O25 C85 C90 C89 176.6(5) . . . . ?
O25 C85 C90 C91 -4.9(8) . . . . ?
O26 N13 C91 C90 -172.7(4) . . . . ?
O26 N13 C91 C92 2.8(6) . . . . ?
N2 C11 C12 O3 -48.1(6) . . . . ?
N2 C13 C14 O4 49.6(6) . . . . ?
N4 C25 C26 O7 46.3(6) . . . . ?
N4 C27 C28 O8 48.3(6) . . . . ?
N6 C39 C40 O11 49.3(6) . . . . ?
N6 C41 C42 O12 -48.4(6) . . . . ?
N8 C53 C54 O15 44.1(6) . . . . ?
N8 C55 C56 O16 53.2(6) . . . . ?
N10 C67 C68 O19 -40.9(6) . . . . ?
N10 C69 C70 O20 -42.9(8) . . . . ?
N12 C81 C82 O23 -48.6(6) . . . . ?
N12 C83 C84 O24 -48.7(5) . . . . ?
N14 C95 C96 O27 -40.5(7) . . . . ?
N14 C97 C98 O28 163.8(11) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C1 C2 C10 N2 56.0(7) . . . . ?
C1 C6 C7 N1 -4.1(9) . . . . ?
C1 C6 C7 C8 176.2(6) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
C2 C1 C6 C7 177.5(5) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C2 C3 C4 C9 -179.2(7) . . . . ?
C3 C2 C10 N2 -127.9(6) . . . . ?
C3 C4 C5 C6 -1.7(11) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C4 C5 C6 C7 -176.2(7) . . . . ?
C5 C6 C7 N1 172.8(6) . . . . ?
C5 C6 C7 C8 -6.9(10) . . . . ?
C6 C1 C2 C3 -1.0(8) . . . . ?
C6 C1 C2 C10 175.1(5) . . . . ?
C9 C4 C5 C6 178.9(7) . . . . ?
C10 N2 C11 C12 169.0(5) . . . . ?
C10 N2 C13 C14 -154.9(4) . . . . ?
C10 C2 C3 C4 -176.1(6) . . . . ?
C11 N2 C10 C2 174.2(5) . . . . ?
C11 N2 C13 C14 87.4(5) . . . . ?
C13 N2 C10 C2 52.5(6) . . . . ?
C13 N2 C11 C12 -70.4(6) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C15 C16 C24 N4 -63.4(6) . . . . ?
C15 C20 C21 N3 7.7(7) . . . . ?
C15 C20 C21 C22 -172.5(5) . . . . ?
C16 C15 C20 C19 0.2(7) . . . . ?
C16 C15 C20 C21 -179.6(5) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C23 -179.2(5) . . . . ?
C17 C16 C24 N4 117.1(5) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C18 C19 C20 C21 179.5(5) . . . . ?
C19 C20 C21 N3 -172.2(5) . . . . ?
C19 C20 C21 C22 7.6(7) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
C20 C15 C16 C24 -179.1(5) . . . . ?
C23 C18 C19 C20 179.9(5) . . . . ?
C24 N4 C25 C26 -166.8(4) . . . . ?
C24 N4 C27 C28 87.7(5) . . . . ?
C24 C16 C17 C18 178.4(5) . . . . ?
C25 N4 C24 C16 -177.6(4) . . . . ?
C25 N4 C27 C28 -153.0(5) . . . . ?
C27 N4 C24 C16 -57.8(5) . . . . ?
C27 N4 C25 C26 72.1(5) . . . . ?
C29 C30 C31 C32 -1.2(9) . . . . ?
C29 C30 C38 N6 -64.3(6) . . . . ?
C29 C34 C35 N5 13.3(7) . . . . ?
C29 C34 C35 C36 -163.3(5) . . . . ?
C30 C29 C34 C33 -4.7(7) . . . . ?
C30 C29 C34 C35 171.2(5) . . . . ?
C30 C31 C32 C33 -1.7(10) . . . . ?
C30 C31 C32 C37 178.3(7) . . . . ?
C31 C30 C38 N6 118.4(6) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C32 C33 C34 C29 1.9(9) . . . . ?
C32 C33 C34 C35 -174.1(6) . . . . ?
C33 C34 C35 N5 -170.9(5) . . . . ?
C33 C34 C35 C36 12.5(8) . . . . ?
C34 C29 C30 C31 4.4(8) . . . . ?
C34 C29 C30 C38 -172.9(4) . . . . ?
C37 C32 C33 C34 -178.7(7) . . . . ?
C38 N6 C39 C40 87.8(5) . . . . ?
C38 N6 C41 C42 -68.2(5) . . . . ?
C38 C30 C31 C32 176.0(6) . . . . ?
C39 N6 C38 C30 -61.3(6) . . . . ?
C39 N6 C41 C42 171.4(4) . . . . ?
C41 N6 C38 C30 179.4(4) . . . . ?
C41 N6 C39 C40 -153.6(4) . . . . ?
C43 C44 C45 C46 3.0(7) . . . . ?
C43 C44 C52 N8 40.4(7) . . . . ?
C43 C48 C49 N7 -5.6(7) . . . . ?
C43 C48 C49 C50 174.9(5) . . . . ?
C44 C43 C48 C47 -1.0(7) . . . . ?
C44 C43 C48 C49 176.7(4) . . . . ?
C44 C45 C46 C47 -1.8(7) . . . . ?
C44 C45 C46 C51 179.9(5) . . . . ?
C45 C44 C52 N8 -145.2(5) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C47 C48 C43 2.3(7) . . . . ?
C46 C47 C48 C49 -175.5(4) . . . . ?
C47 C48 C49 N7 172.1(4) . . . . ?
C47 C48 C49 C50 -7.4(7) . . . . ?
C48 C43 C44 C45 -1.5(7) . . . . ?
C48 C43 C44 C52 172.7(5) . . . . ?
C51 C46 C47 C48 177.4(5) . . . . ?
C52 N8 C53 C54 -170.4(4) . . . . ?
C52 N8 C55 C56 74.6(5) . . . . ?
C52 C44 C45 C46 -171.6(5) . . . . ?
C53 N8 C52 C44 51.8(6) . . . . ?
C53 N8 C55 C56 -165.0(4) . . . . ?
C55 N8 C52 C44 172.6(4) . . . . ?
C55 N8 C53 C54 68.8(5) . . . . ?
C57 C58 C59 C60 0.2(12) . . . . ?
C57 C58 C66 N10 61.3(8) . . . . ?
C57 C62 C63 N9 -1.1(9) . . . . ?
C57 C62 C63 C64 179.6(6) . . . . ?
C58 C57 C62 C61 0.3(9) . . . . ?
C58 C57 C62 C63 179.7(5) . . . . ?
C58 C59 C60 C61 0.0(14) . . . . ?
C58 C59 C60 C65 177.9(9) . . . . ?
C59 C58 C66 N10 -118.6(7) . . . . ?
C59 C60 C61 C62 0.0(14) . . . . ?
C60 C61 C62 C57 -0.1(11) . . . . ?
C60 C61 C62 C63 -179.6(8) . . . . ?
C61 C62 C63 N9 178.4(6) . . . . ?
C61 C62 C63 C64 -1.0(10) . . . . ?
C62 C57 C58 C59 -0.3(9) . . . . ?
C62 C57 C58 C66 179.9(5) . . . . ?
C65 C60 C61 C62 -177.9(9) . . . . ?
C66 N10 C67 C68 169.7(5) . . . . ?
C66 N10 C69 C70 -95.4(6) . . . . ?
C66 C58 C59 C60 -180.0(8) . . . . ?
C67 N10 C66 C58 176.3(5) . . . . ?
C67 N10 C69 C70 145.6(5) . . . . ?
C69 N10 C66 C58 56.1(6) . . . . ?
C69 N10 C67 C68 -68.8(6) . . . . ?
C71 C72 C73 C74 -0.8(8) . . . . ?
C71 C72 C80 N12 -59.3(6) . . . . ?
C71 C76 C77 N11 -32.5(7) . . . . ?
C71 C76 C77 C78 147.7(6) . . . . ?
C72 C71 C76 C75 4.4(8) . . . . ?
C72 C71 C76 C77 -170.7(5) . . . . ?
C72 C73 C74 C75 4.1(9) . . . . ?
C72 C73 C74 C79 -177.6(6) . . . . ?
C73 C72 C80 N12 121.5(5) . . . . ?
C73 C74 C75 C76 -3.3(9) . . . . ?
C74 C75 C76 C71 -0.9(9) . . . . ?
C74 C75 C76 C77 174.4(5) . . . . ?
C75 C76 C77 N11 152.5(5) . . . . ?
C75 C76 C77 C78 -27.3(8) . . . . ?
C76 C71 C72 C73 -3.6(7) . . . . ?
C76 C71 C72 C80 177.2(5) . . . . ?
C79 C74 C75 C76 178.4(6) . . . . ?
C80 N12 C81 C82 162.8(4) . . . . ?
C80 N12 C83 C84 -81.8(5) . . . . ?
C80 C72 C73 C74 178.5(5) . . . . ?
C81 N12 C80 C72 -65.9(5) . . . . ?
C81 N12 C83 C84 154.6(4) . . . . ?
C83 N12 C80 C72 170.4(4) . . . . ?
C83 N12 C81 C82 -73.4(5) . . . . ?
C85 C86 C87 C88 1.8(9) . . . . ?
C85 C86 C94 N14 -62.6(6) . . . . ?
C85 C90 C91 N13 -33.4(7) . . . . ?
C85 C90 C91 C92 151.1(5) . . . . ?
C86 C85 C90 C89 -3.7(8) . . . . ?
C86 C85 C90 C91 174.7(5) . . . . ?
C86 C87 C88 C89 -2.3(10) . . . . ?
C86 C87 C88 C93 177.4(6) . . . . ?
C87 C86 C94 N14 119.2(6) . . . . ?
C87 C88 C89 C90 -0.2(9) . . . . ?
C88 C89 C90 C85 3.3(9) . . . . ?
C88 C89 C90 C91 -175.3(5) . . . . ?
C89 C90 C91 N13 145.1(5) . . . . ?
C89 C90 C91 C92 -30.4(7) . . . . ?
C90 C85 C86 C87 1.3(8) . . . . ?
C90 C85 C86 C94 -176.9(5) . . . . ?
C93 C88 C89 C90 -180.0(6) . . . . ?
C94 N14 C95 C96 170.4(5) . . . . ?
C94 N14 C97 C98 68.0(8) . . . . ?
C94 C86 C87 C88 -179.9(6) . . . . ?
C95 N14 C94 C86 -59.9(6) . . . . ?
C95 N14 C97 C98 -58.0(8) . . . . ?
C97 N14 C94 C86 173.7(4) . . . . ?
C97 N14 C95 C96 -64.7(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 7 35 0.1896 -1.0137 6.9706 35.0163 -0.4153 -0.6837 -0.5817
29 16 2 0.3039 29.0159 15.9783 2.0233 0.3259 0.5010 -0.7995
-29 -15 1 0.3147 -29.0165 -14.9800 0.9788 -0.3485 -0.5639 0.7473
-23 -17 -23 0.1918 -23.0041 -16.9636 -23.0283 -0.0015 0.0046 1.0060
-23 6 -2 0.2322 -22.9852 6.0606 -1.9855 0.3829 -0.7044 0.6345
5 -5 -35 0.1966 5.0157 -4.9736 -35.0135 0.4585 0.7605 0.4763
22 17 23 0.2001 22.0043 16.9655 23.0285 0.0077 -0.0322 -0.9799
-1 -26 4 0.0689 -1.0403 -26.0631 3.9546 -0.9505 0.3469 -0.0335
4 -19 -31 0.1583 3.9929 -19.0092 -31.0376 -0.0853 0.9062 0.4384
-4 19 31 0.1583 -3.9929 19.0092 31.0376 0.0853 -0.9062 -0.4384
27 4 1 0.2738 26.9996 3.9560 1.0023 -0.0498 0.6624 -0.7255
4 -24 -24 0.1187 3.9808 -24.0301 -24.0457 -0.3865 0.8823 0.3191
-27 -4 -1 0.2738 -26.9996 -3.9560 -1.0023 0.0498 -0.6624 0.7255
-4 24 24 0.1187 -3.9808 24.0301 24.0457 0.3865 -0.8823 -0.3191
23 -6 2 0.2322 22.9852 -6.0606 1.9855 -0.3829 0.7044 -0.6345
1 26 -4 0.0689 1.0403 26.0631 -3.9546 0.9505 -0.3469 0.0335
0 -27 -4 0.0641 -0.0364 -27.0564 -4.0482 -0.8400 0.5144 0.0790
0 27 4 0.0641 0.0364 27.0564 4.0482 0.8400 -0.5144 -0.0790
-5 5 35 0.1966 -5.0157 4.9736 35.0135 -0.4585 -0.7605 -0.4763

_olex2_date_sample_data_collection 9/10/13
_olex2_date_sample_submission    8/10/13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id C-1281
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1055094'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
# local name eb3253
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H143 N14 O44 Sm6 Zn2, 38(C H4 O), H2 O'
_chemical_formula_sum            'C141 H297 N14 O83 Sm6 Zn2'
_chemical_formula_weight         4549.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.7294(4)
_cell_length_b                   22.2218(4)
_cell_length_c                   25.3356(4)
_cell_angle_alpha                71.8490(9)
_cell_angle_beta                 88.2919(9)
_cell_angle_gamma                63.4640(9)
_cell_volume                     9839.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0741 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.7387.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4674
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            214854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_min         1.107
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEXII diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30965
_reflns_number_total             45021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.282
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1709
_refine_ls_number_reflns         45021
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+12.6049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          SQUEEZE



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 0.000 0.417 3857 1006 ' '
_platon_squeeze_details          'see _refine_special_details'

_vrf_CHEMW03_3                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Please see the _refine_special_details section of the CIF for a 
response to checkCIF alerts and a description of the use of SQUEEZE.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O103-H10V = O103-H10U
 0.84 with sigma of 0.02
 O44-H44
 0.84 with sigma of 0.02
 H10U-H10V
 1.35 with sigma of 0.04
 N1-H1 \\sim N3-H3 \\sim N5-H5 \\sim N7-H7A \\sim N9-H9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C105, O105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O109, C109
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C111, O111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5A), C17(H17), C19(H19A), C31(H31), C33(H33), C45(H45), C47(H47),
  C59(H59), C61(H61), C73(H73), C75(H75), C87(H87), C89(H89), C98(H98)
5.c Tetrahedral OH refined with riding coordinates:
 O18(H18), O101(H101), O102(H102), O105(H105), O106(H106), O109(H109),
 O111(H111)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C100(H10C,H10D,H10E),
 C101(H10F,H10G,H10H), C102(H10I,H10J,H10K), C105(H10L,H10M,H10N), C106(H10O,
 H10P,H10Q), C109(H10R,H10S,H10T), C111(H11C,H11D,H11E)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O12(H12), O14(H14), O15(H15), O19(H19), O20(H20), O22(H22),
 O23(H23), O26(H26), O28(H28), O100(H100)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.03729(2) 0.69974(2) 0.25789(2) 0.02122(5) Uani 1 1 d . . . . .
Sm2 Sm 0.10115(2) 0.70432(2) 0.06282(2) 0.02263(6) Uani 1 1 d . . . . .
Sm3 Sm 0.26242(2) 0.69134(2) 0.21727(2) 0.02232(6) Uani 1 1 d . . . . .
Sm4 Sm 0.31447(2) 0.47130(2) 0.16724(2) 0.02372(6) Uani 1 1 d . . . . .
Sm5 Sm 0.24412(2) 0.43660(2) 0.35359(2) 0.02328(6) Uani 1 1 d . . . . .
Sm6 Sm 0.03320(2) 0.51821(2) 0.28454(2) 0.02073(5) Uani 1 1 d . . . . .
Zn1 Zn 0.09400(3) 0.50217(3) 0.14470(2) 0.02550(12) Uani 1 1 d . . . . .
Zn2 Zn -0.02616(3) 0.48416(3) 0.42885(2) 0.02520(12) Uani 1 1 d . . . . .
O1 O -0.06738(16) 0.76523(17) 0.19380(12) 0.0268(7) Uani 1 1 d . . . . .
O2 O -0.03233(16) 0.75252(18) 0.05029(12) 0.0314(8) Uani 1 1 d . . . . .
O3 O 0.07637(17) 0.69878(17) 0.34921(12) 0.0287(7) Uani 1 1 d . . . . .
O4 O 0.04574(17) 0.81170(17) 0.22869(13) 0.0289(7) Uani 1 1 d . . . . .
H4 H 0.0853 0.8098 0.2185 0.043 Uiso 1 1 calc GR . . . .
O5 O 0.06567(17) 0.81947(17) 0.05576(12) 0.0274(7) Uani 1 1 d . . . . .
O6 O 0.16220(17) 0.81443(17) 0.18072(12) 0.0274(7) Uani 1 1 d . . . . .
O7 O 0.0868(2) 0.63952(19) 0.01001(12) 0.0338(8) Uani 1 1 d . . . . .
H7 H 0.1033 0.5950 0.0221 0.051 Uiso 1 1 calc GR . . . .
O8 O 0.19738(17) 0.71831(18) 0.00778(12) 0.0303(8) Uani 1 1 d . . . . .
O9 O 0.38396(16) 0.61210(17) 0.25064(12) 0.0274(7) Uani 1 1 d . . . . .
O10 O 0.41703(17) 0.44056(18) 0.23361(13) 0.0315(8) Uani 1 1 d . . . . .
O11 O 0.30766(18) 0.74194(19) 0.13340(13) 0.0327(8) Uani 1 1 d . . . . .
O12 O 0.24032(19) 0.73013(19) 0.29904(13) 0.0334(8) Uani 1 1 d . . . . .
H12 H 0.2362 0.7027 0.3289 0.050 Uiso 1 1 calc GR . . . .
O13 O 0.38712(17) 0.50716(18) 0.10804(13) 0.0307(7) Uani 1 1 d . . . . .
O14 O 0.32156(17) 0.70177(18) 0.04661(13) 0.0315(8) Uani 1 1 d . . . . .
H14 H 0.3125 0.7147 0.0750 0.047 Uiso 1 1 calc GR . . . .
O15 O 0.26317(17) 0.46540(19) 0.08400(13) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.2194 0.4737 0.0826 0.049 Uiso 1 1 calc GR . . . .
O16 O 0.34186(17) 0.35612(17) 0.23039(13) 0.0316(8) Uani 1 1 d . . . . .
O17 O 0.26959(17) 0.46551(18) 0.42768(12) 0.0304(8) Uani 1 1 d . . . . .
O18 O 0.20452(17) 0.66285(18) 0.39053(13) 0.0321(8) Uani 1 1 d . . . . .
H18 H 0.1713 0.6688 0.3682 0.048 Uiso 1 1 calc R . . . .
O19 O 0.28879(18) 0.33585(17) 0.32044(12) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.3065 0.3443 0.2904 0.046 Uiso 1 1 calc GR . . . .
O20 O 0.36852(16) 0.42396(18) 0.33622(13) 0.0326(8) Uani 1 1 d . . . . .
H20 H 0.3802 0.4306 0.3036 0.049 Uiso 1 1 calc GR . . . .
O21 O -0.03420(16) 0.48125(17) 0.35040(12) 0.0257(7) Uani 1 1 d . . . . .
O22 O 0.14133(18) 0.33172(18) 0.31194(15) 0.0374(8) Uani 1 1 d . . . . .
H22 H 0.1678 0.3521 0.3054 0.056 Uiso 1 1 calc GR . . . .
O23 O -0.03663(17) 0.41952(18) 0.50381(12) 0.0285(7) Uani 1 1 d . . . . .
H23 H -0.0087 0.4132 0.5305 0.043 Uiso 1 1 calc GR . . . .
O24 O -0.04000(16) 0.58092(17) 0.42317(12) 0.0272(7) Uani 1 1 d . . . . .
O25 O 0.01720(16) 0.50504(17) 0.19648(12) 0.0257(7) Uani 1 1 d . . . . .
O26 O -0.13252(17) 0.66394(18) 0.25143(14) 0.0316(8) Uani 1 1 d . . . . .
H26 H -0.1019 0.6663 0.2705 0.047 Uiso 1 1 calc GR . . . .
O27 O 0.12040(17) 0.51275(18) 0.06555(12) 0.0287(7) Uani 1 1 d . . . . .
O28 O 0.2669(4) 0.2465(5) 0.1331(5) 0.181(4) Uani 1 1 d . . . . .
H28 H 0.2737 0.2108 0.1243 0.272 Uiso 1 1 calc GR . . . .
O29 O 0.05613(16) 0.60604(16) 0.21833(11) 0.0227(7) Uani 1 1 d . . . . .
O30 O 0.06439(15) 0.69613(16) 0.15634(11) 0.0212(6) Uani 1 1 d . . . . .
O31 O 0.07128(16) 0.60788(17) 0.12928(11) 0.0258(7) Uani 1 1 d . . . . .
O32 O 0.19939(16) 0.69528(16) 0.13016(11) 0.0240(7) Uani 1 1 d . . . . .
O33 O 0.29233(15) 0.59082(16) 0.17839(11) 0.0227(7) Uani 1 1 d . . . . .
O34 O 0.21869(16) 0.59669(16) 0.11237(11) 0.0236(7) Uani 1 1 d . . . . .
O35 O 0.19115(16) 0.47194(17) 0.18437(11) 0.0252(7) Uani 1 1 d . . . . .
O36 O 0.25131(15) 0.47832(16) 0.25106(11) 0.0226(7) Uani 1 1 d . . . . .
O37 O 0.15721(15) 0.45716(16) 0.27108(11) 0.0233(7) Uani 1 1 d . . . . .
O38 O 0.16232(16) 0.66855(17) 0.25238(11) 0.0251(7) Uani 1 1 d . . . . .
O39 O 0.27142(16) 0.58661(17) 0.29602(11) 0.0248(7) Uani 1 1 d . . . . .
O40 O 0.17346(16) 0.56920(16) 0.31779(12) 0.0244(7) Uani 1 1 d . . . . .
O41 O 0.10974(16) 0.47703(17) 0.36986(11) 0.0254(7) Uani 1 1 d . . . . .
O42 O 0.19120(17) 0.37144(17) 0.42292(12) 0.0307(8) Uani 1 1 d . . . . .
O43 O 0.07970(16) 0.41669(17) 0.44647(12) 0.0273(7) Uani 1 1 d . . . . .
O44 O -0.01032(16) 0.62500(17) 0.30898(11) 0.0239(7) Uani 1 1 d D . . . .
H44 H -0.011(3) 0.613(3) 0.3432(9) 0.036 Uiso 1 1 d DR . . . .
N1 N -0.0703(2) 0.7791(2) 0.08838(15) 0.0299(9) Uani 1 1 d D . . . .
H1 H -0.051(3) 0.765(3) 0.1214(13) 0.036 Uiso 1 1 d DR . . . .
N2 N -0.0616(2) 0.7994(2) 0.29617(15) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.1331(2) 0.8394(2) 0.12650(15) 0.0276(9) Uani 1 1 d D . . . .
H3 H 0.124(3) 0.812(2) 0.115(2) 0.033 Uiso 1 1 d DR . . . .
N4 N 0.0588(2) 0.7775(2) -0.04681(14) 0.0304(9) Uani 1 1 d . . . . .
N5 N 0.4330(2) 0.4941(2) 0.23039(16) 0.0309(9) Uani 1 1 d D . . . .
H5 H 0.398(2) 0.5329(19) 0.231(2) 0.037 Uiso 1 1 d DR . . . .
N6 N 0.3327(2) 0.7658(2) 0.23044(15) 0.0292(9) Uani 1 1 d . . . . .
N7 N 0.3701(2) 0.6332(2) 0.06217(15) 0.0279(9) Uani 1 1 d D . . . .
H7A H 0.358(3) 0.602(2) 0.0786(19) 0.033 Uiso 1 1 d DR . . . .
N8 N 0.4025(2) 0.3686(2) 0.12983(16) 0.0307(9) Uani 1 1 d . . . . .
N9 N 0.2465(2) 0.5927(2) 0.41672(15) 0.0307(9) Uani 1 1 d D . . . .
H9 H 0.242(3) 0.559(2) 0.411(2) 0.037 Uiso 1 1 d DR . . . .
N10 N 0.3545(2) 0.3176(2) 0.42154(16) 0.0354(10) Uani 1 1 d . . . . .
N11 N 0.0688(2) 0.3823(2) 0.31001(16) 0.0306(9) Uani 1 1 d . . . . .
N12 N -0.1441(2) 0.5328(2) 0.42273(14) 0.0261(9) Uani 1 1 d . . . . .
N13 N -0.0985(2) 0.6020(2) 0.23644(15) 0.0269(9) Uani 1 1 d . . . . .
N14 N 0.1027(2) 0.4032(2) 0.13757(16) 0.0329(10) Uani 1 1 d . . . . .
C1 C -0.1333(2) 0.8194(3) 0.18093(18) 0.0292(11) Uani 1 1 d . . . . .
C2 C -0.1703(3) 0.8480(3) 0.22218(19) 0.0321(11) Uani 1 1 d . . . . .
C3 C -0.2379(3) 0.9069(3) 0.2082(2) 0.0428(14) Uani 1 1 d . . . . .
H3A H -0.2610 0.9249 0.2368 0.051 Uiso 1 1 calc R . . . .
C4 C -0.2738(3) 0.9409(3) 0.1532(2) 0.0482(15) Uani 1 1 d . . . . .
C5 C -0.2400(3) 0.9121(3) 0.1132(2) 0.0460(15) Uani 1 1 d . . . . .
H5A H -0.2644 0.9332 0.0761 0.055 Uiso 1 1 calc R . . . .
C6 C -0.1704(3) 0.8524(3) 0.12497(19) 0.0352(12) Uani 1 1 d . . . . .
C7 C -0.1369(2) 0.8294(3) 0.07865(19) 0.0339(12) Uani 1 1 d . . . . .
C8 C -0.1768(3) 0.8627(3) 0.0203(2) 0.0542(17) Uani 1 1 d . . . . .
H8A H -0.1872 0.9129 0.0057 0.081 Uiso 1 1 calc GR . . . .
H8B H -0.2225 0.8596 0.0212 0.081 Uiso 1 1 calc GR . . . .
H8C H -0.1466 0.8374 -0.0038 0.081 Uiso 1 1 calc GR . . . .
C9 C -0.3483(3) 1.0054(4) 0.1402(3) 0.070(2) Uani 1 1 d . . . . .
H9A H -0.3846 0.9901 0.1554 0.105 Uiso 1 1 calc GR . . . .
H9B H -0.3608 1.0289 0.0996 0.105 Uiso 1 1 calc GR . . . .
H9C H -0.3475 1.0390 0.1574 0.105 Uiso 1 1 calc GR . . . .
C10 C -0.1375(2) 0.8108(3) 0.28246(18) 0.0314(11) Uani 1 1 d . . . . .
H10A H -0.1369 0.7637 0.2950 0.038 Uiso 1 1 calc R . . . .
H10B H -0.1699 0.8388 0.3048 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0460(3) 0.7702(3) 0.35810(18) 0.0328(11) Uani 1 1 d . . . . .
H11A H -0.0589 0.7307 0.3720 0.039 Uiso 1 1 calc R . . . .
H11B H -0.0772 0.8080 0.3736 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0311(3) 0.7436(3) 0.37917(19) 0.0361(12) Uani 1 1 d . . . . .
H12A H 0.0417 0.7842 0.3736 0.043 Uiso 1 1 calc R . . . .
H12B H 0.0407 0.7162 0.4197 0.043 Uiso 1 1 calc R . . . .
C13 C -0.0578(3) 0.8678(3) 0.2722(2) 0.0348(12) Uani 1 1 d . . . . .
H13A H -0.0752 0.8950 0.2984 0.042 Uiso 1 1 calc R . . . .
H13B H -0.0912 0.8963 0.2367 0.042 Uiso 1 1 calc R . . . .
C14 C 0.0179(3) 0.8593(3) 0.2607(2) 0.0349(12) Uani 1 1 d . . . . .
H14A H 0.0153 0.9061 0.2393 0.042 Uiso 1 1 calc R . . . .
H14B H 0.0501 0.8392 0.2963 0.042 Uiso 1 1 calc R . . . .
C15 C 0.0671(2) 0.8756(3) 0.01715(18) 0.0271(10) Uani 1 1 d . . . . .
C16 C 0.0396(2) 0.8949(3) -0.03889(18) 0.0303(11) Uani 1 1 d . . . . .
C17 C 0.0421(3) 0.9524(3) -0.07907(19) 0.0358(12) Uani 1 1 d . . . . .
H17 H 0.0236 0.9648 -0.1169 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0708(3) 0.9927(3) -0.0660(2) 0.0361(12) Uani 1 1 d . . . . .
C19 C 0.0971(3) 0.9742(3) -0.0108(2) 0.0338(12) Uani 1 1 d . . . . .
H19A H 0.1158 1.0018 -0.0009 0.041 Uiso 1 1 calc R . . . .
C20 C 0.0970(2) 0.9146(3) 0.03157(18) 0.0316(11) Uani 1 1 d . . . . .
C21 C 0.1271(2) 0.8977(3) 0.08920(19) 0.0283(10) Uani 1 1 d . . . . .
C22 C 0.1519(3) 0.9438(3) 0.1056(2) 0.0382(12) Uani 1 1 d . . . . .
H22A H 0.1600 0.9290 0.1465 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.1146 0.9937 0.0907 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.1973 0.9390 0.0904 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.0715(3) 1.0562(3) -0.1106(2) 0.0460(14) Uani 1 1 d . . . . .
H23A H 0.1210 1.0436 -0.1201 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.0549 1.0964 -0.0965 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.0390 1.0697 -0.1442 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.0077(3) 0.8532(3) -0.05456(18) 0.0348(12) Uani 1 1 d . . . . .
H24A H -0.0324 0.8545 -0.0321 0.042 Uiso 1 1 calc R . . . .
H24B H -0.0137 0.8776 -0.0944 0.042 Uiso 1 1 calc R . . . .
C25 C 0.0191(3) 0.7461(3) -0.06640(18) 0.0363(12) Uani 1 1 d . . . . .
H25A H 0.0094 0.7657 -0.1078 0.044 Uiso 1 1 calc R . . . .
H25B H -0.0283 0.7600 -0.0516 0.044 Uiso 1 1 calc R . . . .
C26 C 0.0604(3) 0.6662(3) -0.04831(18) 0.0400(14) Uani 1 1 d . . . . .
H26A H 0.0281 0.6465 -0.0549 0.048 Uiso 1 1 calc R . . . .
H26B H 0.1016 0.6516 -0.0702 0.048 Uiso 1 1 calc R . . . .
C27 C 0.1210(3) 0.7718(3) -0.07912(18) 0.0323(11) Uani 1 1 d . . . . .
H27A H 0.1038 0.8131 -0.1143 0.039 Uiso 1 1 calc R . . . .
H27B H 0.1391 0.7280 -0.0893 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1834(3) 0.7695(3) -0.04674(17) 0.0304(11) Uani 1 1 d . . . . .
H28A H 0.2273 0.7555 -0.0661 0.036 Uiso 1 1 calc R . . . .
H28B H 0.1699 0.8171 -0.0440 0.036 Uiso 1 1 calc R . . . .
C29 C 0.4475(2) 0.6118(3) 0.23945(17) 0.0295(11) Uani 1 1 d . . . . .
C30 C 0.4615(3) 0.6653(3) 0.24513(19) 0.0318(11) Uani 1 1 d . . . . .
C31 C 0.5259(3) 0.6670(3) 0.2329(2) 0.0455(14) Uani 1 1 d . . . . .
H31 H 0.5336 0.7048 0.2362 0.055 Uiso 1 1 calc R . . . .
C32 C 0.5797(3) 0.6143(3) 0.2158(3) 0.0486(15) Uani 1 1 d . . . . .
C33 C 0.5680(3) 0.5590(3) 0.2119(2) 0.0418(13) Uani 1 1 d . . . . .
H33 H 0.6048 0.5227 0.2004 0.050 Uiso 1 1 calc R . . . .
C34 C 0.5030(3) 0.5553(3) 0.22455(19) 0.0326(11) Uani 1 1 d . . . . .
C35 C 0.4970(2) 0.4917(3) 0.22553(17) 0.0299(11) Uani 1 1 d . . . . .
C36 C 0.5606(3) 0.4245(3) 0.2241(2) 0.0380(12) Uani 1 1 d . . . . .
H36A H 0.5471 0.3857 0.2344 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.6015 0.4121 0.2506 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.5747 0.4316 0.1862 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.6507(4) 0.6171(4) 0.2015(4) 0.083(3) Uani 1 1 d . . . . .
H37A H 0.6397 0.6641 0.1746 0.125 Uiso 1 1 calc GR . . . .
H37B H 0.6790 0.5802 0.1850 0.125 Uiso 1 1 calc GR . . . .
H37C H 0.6789 0.6089 0.2357 0.125 Uiso 1 1 calc GR . . . .
C38 C 0.4044(3) 0.7195(3) 0.2671(2) 0.0352(12) Uani 1 1 d . . . . .
H38A H 0.3958 0.6940 0.3041 0.042 Uiso 1 1 calc R . . . .
H38B H 0.4237 0.7507 0.2731 0.042 Uiso 1 1 calc R . . . .
C39 C 0.3418(3) 0.8077(3) 0.17524(19) 0.0320(11) Uani 1 1 d . . . . .
H39A H 0.3814 0.8196 0.1802 0.038 Uiso 1 1 calc R . . . .
H39B H 0.2965 0.8531 0.1601 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3594(3) 0.7685(3) 0.13336(19) 0.0350(12) Uani 1 1 d . . . . .
H40A H 0.3564 0.8012 0.0955 0.042 Uiso 1 1 calc R . . . .
H40B H 0.4093 0.7285 0.1439 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2835(3) 0.8152(3) 0.2586(2) 0.0350(12) Uani 1 1 d . . . . .
H41A H 0.2386 0.8508 0.2325 0.042 Uiso 1 1 calc R . . . .
H41B H 0.3075 0.8411 0.2677 0.042 Uiso 1 1 calc R . . . .
C42 C 0.2632(3) 0.7765(3) 0.3119(2) 0.0360(12) Uani 1 1 d . . . . .
H42A H 0.3056 0.7485 0.3414 0.043 Uiso 1 1 calc R . . . .
H42B H 0.2233 0.8112 0.3256 0.043 Uiso 1 1 calc R . . . .
C43 C 0.4553(2) 0.4834(3) 0.09666(17) 0.0270(10) Uani 1 1 d . . . . .
C44 C 0.5001(3) 0.4100(3) 0.10834(18) 0.0293(11) Uani 1 1 d . . . . .
C45 C 0.5707(2) 0.3864(3) 0.09345(18) 0.0294(11) Uani 1 1 d . . . . .
H45 H 0.5999 0.3368 0.1002 0.035 Uiso 1 1 calc R . . . .
C46 C 0.5997(2) 0.4334(3) 0.06892(18) 0.0302(11) Uani 1 1 d . . . . .
C47 C 0.5551(2) 0.5050(3) 0.05906(17) 0.0284(11) Uani 1 1 d . . . . .
H47 H 0.5738 0.5377 0.0430 0.034 Uiso 1 1 calc R . . . .
C48 C 0.4840(2) 0.5315(3) 0.07166(17) 0.0260(10) Uani 1 1 d . . . . .
C49 C 0.4391(2) 0.6088(3) 0.05620(17) 0.0281(10) Uani 1 1 d . . . . .
C50 C 0.4677(3) 0.6610(3) 0.0335(2) 0.0398(13) Uani 1 1 d . . . . .
H50A H 0.4791 0.6624 -0.0045 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.5119 0.6466 0.0575 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.4310 0.7084 0.0326 0.060 Uiso 1 1 calc GR . . . .
C51 C 0.6761(3) 0.4063(3) 0.0531(2) 0.0386(13) Uani 1 1 d . . . . .
H51A H 0.7112 0.3817 0.0872 0.058 Uiso 1 1 calc GR . . . .
H51B H 0.6828 0.4466 0.0291 0.058 Uiso 1 1 calc GR . . . .
H51C H 0.6837 0.3730 0.0330 0.058 Uiso 1 1 calc GR . . . .
C52 C 0.4785(3) 0.3536(3) 0.1412(2) 0.0327(11) Uani 1 1 d . . . . .
H52A H 0.5104 0.3088 0.1340 0.039 Uiso 1 1 calc R . . . .
H52B H 0.4887 0.3449 0.1815 0.039 Uiso 1 1 calc R . . . .
C53 C 0.3821(3) 0.3894(3) 0.06898(19) 0.0332(11) Uani 1 1 d . . . . .
H53A H 0.4094 0.3476 0.0568 0.040 Uiso 1 1 calc R . . . .
H53B H 0.3963 0.4267 0.0486 0.040 Uiso 1 1 calc R . . . .
C54 C 0.3014(3) 0.4174(3) 0.05369(19) 0.0334(12) Uani 1 1 d . . . . .
H54A H 0.2876 0.4428 0.0129 0.040 Uiso 1 1 calc R . . . .
H54B H 0.2891 0.3774 0.0640 0.040 Uiso 1 1 calc R . . . .
C55 C 0.3942(3) 0.3040(3) 0.1605(2) 0.0377(12) Uani 1 1 d . . . . .
H55A H 0.4345 0.2617 0.1548 0.045 Uiso 1 1 calc R . . . .
H55B H 0.3480 0.3091 0.1452 0.045 Uiso 1 1 calc R . . . .
C56 C 0.3944(3) 0.2927(3) 0.2225(2) 0.0374(12) Uani 1 1 d . . . . .
H56A H 0.3829 0.2530 0.2411 0.045 Uiso 1 1 calc R . . . .
H56B H 0.4431 0.2800 0.2393 0.045 Uiso 1 1 calc R . . . .
C57 C 0.3243(3) 0.4418(3) 0.46723(17) 0.0326(12) Uani 1 1 d . . . . .
C58 C 0.3668(3) 0.3677(3) 0.4948(2) 0.0415(13) Uani 1 1 d . . . . .
C59 C 0.4251(4) 0.3437(4) 0.5348(3) 0.066(2) Uani 1 1 d . . . . .
H59 H 0.4529 0.2938 0.5533 0.080 Uiso 1 1 calc R . . . .
C60 C 0.4446(4) 0.3900(4) 0.5489(3) 0.072(2) Uani 1 1 d . . . . .
C61 C 0.4027(4) 0.4627(4) 0.5219(3) 0.0599(18) Uani 1 1 d . . . . .
H61 H 0.4149 0.4952 0.5309 0.072 Uiso 1 1 calc R . . . .
C62 C 0.3422(3) 0.4898(3) 0.4815(2) 0.0410(13) Uani 1 1 d . . . . .
C63 C 0.3011(3) 0.5669(3) 0.4549(2) 0.0418(13) Uani 1 1 d . . . . .
C64 C 0.3199(4) 0.6185(4) 0.4688(3) 0.069(2) Uani 1 1 d . . . . .
H64A H 0.3713 0.6053 0.4654 0.103 Uiso 1 1 calc GR . . . .
H64B H 0.3110 0.6170 0.5073 0.103 Uiso 1 1 calc GR . . . .
H64C H 0.2896 0.6668 0.4429 0.103 Uiso 1 1 calc GR . . . .
C65 C 0.5069(5) 0.3617(5) 0.5945(4) 0.115(4) Uani 1 1 d . . . . .
H65A H 0.4912 0.3478 0.6313 0.172 Uiso 1 1 calc GR . . . .
H65B H 0.5211 0.3990 0.5918 0.172 Uiso 1 1 calc GR . . . .
H65C H 0.5484 0.3201 0.5899 0.172 Uiso 1 1 calc GR . . . .
C66 C 0.3491(3) 0.3156(3) 0.48083(19) 0.0398(13) Uani 1 1 d . . . . .
H66A H 0.3825 0.2669 0.5057 0.048 Uiso 1 1 calc R . . . .
H66B H 0.2990 0.3252 0.4888 0.048 Uiso 1 1 calc R . . . .
C67 C 0.3405(3) 0.2600(3) 0.4156(2) 0.0371(12) Uani 1 1 d . . . . .
H67A H 0.2955 0.2630 0.4318 0.045 Uiso 1 1 calc R . . . .
H67B H 0.3812 0.2132 0.4370 0.045 Uiso 1 1 calc R . . . .
C68 C 0.3322(3) 0.2649(3) 0.3545(2) 0.0388(13) Uani 1 1 d . . . . .
H68A H 0.3808 0.2465 0.3418 0.047 Uiso 1 1 calc R . . . .
H68B H 0.3097 0.2350 0.3512 0.047 Uiso 1 1 calc R . . . .
C69 C 0.4279(3) 0.3072(3) 0.4054(2) 0.0434(14) Uani 1 1 d . . . . .
H69A H 0.4634 0.2824 0.4398 0.052 Uiso 1 1 calc R . . . .
H69B H 0.4432 0.2759 0.3822 0.052 Uiso 1 1 calc R . . . .
C70 C 0.4305(3) 0.3726(4) 0.3750(3) 0.079(3) Uani 1 1 d . . . . .
H70A H 0.4370 0.3938 0.4023 0.095 Uiso 1 1 calc R . . . .
H70B H 0.4737 0.3611 0.3548 0.095 Uiso 1 1 calc R . . . .
C71 C -0.0789(3) 0.4577(3) 0.33695(18) 0.0285(11) Uani 1 1 d . . . . .
C72 C -0.1534(3) 0.4927(3) 0.34298(17) 0.0309(11) Uani 1 1 d . . . . .
C73 C -0.2009(3) 0.4713(3) 0.3264(2) 0.0368(12) Uani 1 1 d . . . . .
H73 H -0.2510 0.4949 0.3304 0.044 Uiso 1 1 calc R . . . .
C74 C -0.1772(3) 0.4162(3) 0.3040(2) 0.0433(14) Uani 1 1 d . . . . .
C75 C -0.1034(3) 0.3806(3) 0.3007(2) 0.0388(12) Uani 1 1 d . . . . .
H75 H -0.0863 0.3422 0.2863 0.047 Uiso 1 1 calc R . . . .
C76 C -0.0530(3) 0.3990(3) 0.31784(19) 0.0324(11) Uani 1 1 d . . . . .
C77 C 0.0260(3) 0.3536(3) 0.3174(2) 0.0340(12) Uani 1 1 d . . . . .
C78 C 0.0517(3) 0.2763(3) 0.3263(3) 0.0532(16) Uani 1 1 d . . . . .
H78A H 0.0515 0.2694 0.2900 0.080 Uiso 1 1 calc GR . . . .
H78B H 0.0194 0.2603 0.3486 0.080 Uiso 1 1 calc GR . . . .
H78C H 0.1013 0.2486 0.3463 0.080 Uiso 1 1 calc GR . . . .
C79 C -0.2301(3) 0.3959(4) 0.2837(3) 0.0587(18) Uani 1 1 d . . . . .
H79A H -0.2443 0.3685 0.3160 0.088 Uiso 1 1 calc GR . . . .
H79B H -0.2069 0.3668 0.2599 0.088 Uiso 1 1 calc GR . . . .
H79C H -0.2734 0.4392 0.2621 0.088 Uiso 1 1 calc GR . . . .
C80 C -0.1797(3) 0.5529(3) 0.36571(18) 0.0309(11) Uani 1 1 d . . . . .
H80A H -0.1712 0.5918 0.3400 0.037 Uiso 1 1 calc R . . . .
H80B H -0.2328 0.5717 0.3666 0.037 Uiso 1 1 calc R . . . .
C81 C -0.1621(3) 0.4808(3) 0.46461(18) 0.0323(11) Uani 1 1 d . . . . .
H81A H -0.1607 0.4448 0.4487 0.039 Uiso 1 1 calc R . . . .
H81B H -0.2121 0.5059 0.4734 0.039 Uiso 1 1 calc R . . . .
C82 C -0.1091(3) 0.4436(3) 0.51781(18) 0.0323(11) Uani 1 1 d . . . . .
H82A H -0.1185 0.4770 0.5387 0.039 Uiso 1 1 calc R . . . .
H82B H -0.1154 0.4025 0.5420 0.039 Uiso 1 1 calc R . . . .
C83 C -0.1621(3) 0.5964(3) 0.43869(18) 0.0311(11) Uani 1 1 d . . . . .
H83A H -0.1548 0.5824 0.4800 0.037 Uiso 1 1 calc R . . . .
H83B H -0.2140 0.6309 0.4255 0.037 Uiso 1 1 calc R . . . .
C84 C -0.1153(2) 0.6317(3) 0.41366(19) 0.0302(11) Uani 1 1 d . . . . .
H84A H -0.1309 0.6557 0.3729 0.036 Uiso 1 1 calc R . . . .
H84B H -0.1221 0.6685 0.4305 0.036 Uiso 1 1 calc R . . . .
C85 C -0.0370(3) 0.4923(3) 0.18212(18) 0.0304(11) Uani 1 1 d . . . . .
C86 C -0.0190(3) 0.4297(3) 0.16999(18) 0.0340(12) Uani 1 1 d . . . . .
C87 C -0.0743(3) 0.4166(3) 0.1542(2) 0.0430(14) Uani 1 1 d . . . . .
H87 H -0.0617 0.3733 0.1473 0.052 Uiso 1 1 calc R . . . .
C88 C -0.1469(3) 0.4651(4) 0.1486(2) 0.0458(15) Uani 1 1 d . . . . .
C89 C -0.1638(3) 0.5261(3) 0.1607(2) 0.0402(13) Uani 1 1 d . . . . .
H89 H -0.2135 0.5599 0.1566 0.048 Uiso 1 1 calc R . . . .
C90 C -0.1107(3) 0.5406(3) 0.17896(18) 0.0314(11) Uani 1 1 d . . . . .
C91 C -0.1360(2) 0.6051(3) 0.19476(18) 0.0296(11) Uani 1 1 d . . . . .
C92 C -0.2048(3) 0.6713(3) 0.1656(2) 0.0459(14) Uani 1 1 d . . . . .
H92A H -0.2433 0.6754 0.1897 0.069 Uiso 1 1 calc GR . . . .
H92B H -0.2194 0.6684 0.1304 0.069 Uiso 1 1 calc GR . . . .
H92C H -0.1965 0.7132 0.1577 0.069 Uiso 1 1 calc GR . . . .
C93 C -0.2062(3) 0.4510(4) 0.1286(3) 0.0620(19) Uani 1 1 d . . . . .
H93A H -0.2059 0.4571 0.0886 0.093 Uiso 1 1 calc GR . . . .
H93B H -0.2538 0.4848 0.1347 0.093 Uiso 1 1 calc GR . . . .
H93C H -0.1970 0.4022 0.1497 0.093 Uiso 1 1 calc GR . . . .
C94 C 0.0592(3) 0.3750(3) 0.1761(2) 0.0341(12) Uani 1 1 d . . . . .
H94A H 0.0814 0.3586 0.2152 0.041 Uiso 1 1 calc R . . . .
H94B H 0.0610 0.3333 0.1684 0.041 Uiso 1 1 calc R . . . .
C95 C 0.0725(3) 0.4279(3) 0.07817(19) 0.0388(13) Uani 1 1 d . . . . .
H95A H 0.0195 0.4597 0.0732 0.047 Uiso 1 1 calc R . . . .
H95B H 0.0801 0.3863 0.0672 0.047 Uiso 1 1 calc R . . . .
C96 C 0.1098(3) 0.4678(3) 0.04098(19) 0.0350(12) Uani 1 1 d . . . . .
H96A H 0.1575 0.4330 0.0349 0.042 Uiso 1 1 calc R . . . .
H96B H 0.0798 0.4970 0.0040 0.042 Uiso 1 1 calc R . . . .
C97 C 0.1798(3) 0.3494(3) 0.1493(2) 0.0437(14) Uani 1 1 d . . . . .
H97A H 0.1965 0.3363 0.1894 0.052 Uiso 1 1 calc R . . . .
H97B H 0.2083 0.3716 0.1271 0.052 Uiso 1 1 calc R . . . .
C98 C 0.1967(5) 0.2828(4) 0.1373(4) 0.090(3) Uani 1 1 d . . . . .
H98 H 0.1614 0.2678 0.1331 0.109 Uiso 1 1 calc R . . . .
C200 C 0.0636(2) 0.6361(3) 0.16771(16) 0.0233(10) Uani 1 1 d . . . . .
C201 C 0.2364(2) 0.6279(3) 0.14029(16) 0.0229(10) Uani 1 1 d . . . . .
C202 C 0.1991(2) 0.4694(2) 0.23532(16) 0.0220(9) Uani 1 1 d . . . . .
C203 C 0.2039(2) 0.6057(2) 0.28983(16) 0.0234(10) Uani 1 1 d . . . . .
C204 C 0.1258(2) 0.4212(2) 0.41384(17) 0.0252(10) Uani 1 1 d . . . . .
O100 O -0.1016(3) 0.6926(3) 0.01108(18) 0.0730(14) Uani 1 1 d . . . . .
H100 H -0.0852 0.7155 0.0223 0.110 Uiso 1 1 calc GR . . . .
C100 C -0.0804(4) 0.6266(4) 0.0513(2) 0.067(2) Uani 1 1 d . . . . .
H10C H -0.0336 0.5922 0.0446 0.101 Uiso 1 1 calc GR . . . .
H10D H -0.1171 0.6107 0.0493 0.101 Uiso 1 1 calc GR . . . .
H10E H -0.0755 0.6300 0.0884 0.101 Uiso 1 1 calc GR . . . .
O101 O 0.5497(3) 0.4474(3) 0.4086(2) 0.0909(18) Uani 1 1 d . . . . .
H101 H 0.5742 0.4051 0.4298 0.136 Uiso 1 1 calc R . . . .
C101 C 0.5904(5) 0.4641(7) 0.3670(3) 0.143(5) Uani 1 1 d . . . . .
H10F H 0.5797 0.4544 0.3340 0.214 Uiso 1 1 calc GR . . . .
H10G H 0.6423 0.4349 0.3810 0.214 Uiso 1 1 calc GR . . . .
H10H H 0.5779 0.5147 0.3567 0.214 Uiso 1 1 calc GR . . . .
O102 O -0.1728(4) 0.9216(4) -0.1296(3) 0.133(3) Uani 1 1 d . . . . .
H102 H -0.2140 0.9527 -0.1273 0.199 Uiso 1 1 calc R . . . .
C102 C -0.1790(7) 0.8632(6) -0.1369(5) 0.149(5) Uani 1 1 d . . . . .
H10I H -0.1683 0.8259 -0.1005 0.224 Uiso 1 1 calc GR . . . .
H10J H -0.1444 0.8440 -0.1618 0.224 Uiso 1 1 calc GR . . . .
H10K H -0.2286 0.8797 -0.1535 0.224 Uiso 1 1 calc GR . . . .
O103 O 0.4082(2) 0.5340(3) 0.36401(15) 0.0574(12) Uani 1 1 d D . . . .
H10U H 0.396(3) 0.562(3) 0.3315(14) 0.086 Uiso 1 1 d DR . . . .
H10V H 0.4520(14) 0.511(3) 0.375(3) 0.086 Uiso 1 1 d DR . . . .
O105 O 0.3629(4) 0.8605(4) -0.0084(3) 0.149(3) Uani 1 1 d . U . . .
H105 H 0.3799 0.8782 -0.0360 0.224 Uiso 1 1 calc R . . . .
C105 C 0.2883(5) 0.8721(5) -0.0276(4) 0.091(3) Uiso 1 1 d . U . . .
H10L H 0.2607 0.8696 0.0044 0.137 Uiso 1 1 calc GR . . . .
H10M H 0.2937 0.8351 -0.0431 0.137 Uiso 1 1 calc GR . . . .
H10N H 0.2624 0.9191 -0.0564 0.137 Uiso 1 1 calc GR . . . .
O106 O 0.2125(4) 0.7658(5) -0.1976(4) 0.170(4) Uani 1 1 d . . . . .
H106 H 0.1925 0.8037 -0.2251 0.255 Uiso 1 1 calc R . . . .
C106 C 0.2686(5) 0.7184(5) -0.2121(4) 0.097(3) Uani 1 1 d . . . . .
H10O H 0.2617 0.7291 -0.2527 0.145 Uiso 1 1 calc GR . . . .
H10P H 0.2732 0.6707 -0.1928 0.145 Uiso 1 1 calc GR . . . .
H10Q H 0.3128 0.7200 -0.2017 0.145 Uiso 1 1 calc GR . . . .
O109 O 0.4350(6) 0.2300(6) 0.6977(5) 0.203(4) Uani 1 1 d . U . . .
H109 H 0.4277 0.2087 0.7292 0.305 Uiso 1 1 calc R . . . .
C109 C 0.3669(9) 0.2984(9) 0.6697(6) 0.250(10) Uani 1 1 d . U . . .
H10R H 0.3310 0.3064 0.6962 0.375 Uiso 1 1 calc GR . . . .
H10S H 0.3467 0.2949 0.6369 0.375 Uiso 1 1 calc GR . . . .
H10T H 0.3786 0.3384 0.6578 0.375 Uiso 1 1 calc GR . . . .
O111 O 0.3886(7) 0.2039(6) 0.7986(5) 0.235(5) Uani 1 1 d . U . . .
H111 H 0.4196 0.1810 0.8273 0.352 Uiso 1 1 calc R . . . .
C111 C 0.3430(10) 0.1748(9) 0.8011(9) 0.288(12) Uani 1 1 d . U . . .
H11C H 0.3418 0.1501 0.8403 0.433 Uiso 1 1 calc GR . . . .
H11D H 0.3603 0.1407 0.7807 0.433 Uiso 1 1 calc GR . . . .
H11E H 0.2941 0.2125 0.7841 0.433 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.319(3) . ?
Sm1 O3 2.465(3) . ?
Sm1 O4 2.450(3) . ?
Sm1 O29 2.458(3) . ?
Sm1 O30 2.635(3) . ?
Sm1 O38 2.377(3) . ?
Sm1 O44 2.336(3) . ?
Sm1 N2 2.685(4) . ?
Sm2 O2 2.469(3) . ?
Sm2 O5 2.272(3) . ?
Sm2 O8 2.478(3) . ?
Sm2 O30 2.444(3) . ?
Sm2 O31 2.586(3) . ?
Sm2 O32 2.594(3) . ?
Sm2 O34 2.518(3) . ?
Sm2 N4 2.681(4) . ?
Sm3 O6 2.473(3) . ?
Sm3 O9 2.323(3) . ?
Sm3 O11 2.448(3) . ?
Sm3 O12 2.439(3) . ?
Sm3 O32 2.557(3) . ?
Sm3 O33 2.538(3) . ?
Sm3 O38 2.429(3) . ?
Sm3 O39 2.485(3) . ?
Sm3 N6 2.739(4) . ?
Sm4 O10 2.452(3) . ?
Sm4 O13 2.312(3) . ?
Sm4 O15 2.455(3) . ?
Sm4 O16 2.374(3) . ?
Sm4 O33 2.591(3) . ?
Sm4 O34 2.539(3) . ?
Sm4 O35 2.574(3) . ?
Sm4 O36 2.471(3) . ?
Sm5 O17 2.308(3) . ?
Sm5 O19 2.418(3) . ?
Sm5 O20 2.507(3) . ?
Sm5 O36 2.496(3) . ?
Sm5 O37 2.592(3) . ?
Sm5 O40 2.492(3) . ?
Sm5 O41 2.581(3) . ?
Sm5 O42 2.471(3) . ?
Sm6 O21 2.333(3) . ?
Sm6 O25 2.390(3) . ?
Sm6 O29 2.365(3) . ?
Sm6 O37 2.384(3) . ?
Sm6 O41 2.388(3) . ?
Sm6 O44 2.408(3) . ?
Sm6 N11 2.627(4) . ?
Sm6 N13 2.578(4) . ?
Zn1 O25 2.024(3) . ?
Zn1 O27 2.033(3) . ?
Zn1 O31 2.084(3) . ?
Zn1 O35 2.002(3) . ?
Zn1 N14 2.189(4) . ?
Zn2 O21 2.023(3) . ?
Zn2 O23 2.067(3) . ?
Zn2 O24 1.996(3) . ?
Zn2 O43 1.991(3) . ?
Zn2 N12 2.174(4) . ?
O1 C1 1.317(5) . ?
O2 N1 1.340(5) . ?
O3 C12 1.429(5) . ?
O4 H4 0.8400 . ?
O4 C14 1.438(5) . ?
O5 C15 1.335(5) . ?
O6 N3 1.354(5) . ?
O7 H7 0.8400 . ?
O7 C26 1.431(5) . ?
O8 C28 1.427(5) . ?
O9 C29 1.336(5) . ?
O10 N5 1.349(5) . ?
O11 C40 1.437(5) . ?
O12 H12 0.8400 . ?
O12 C42 1.430(6) . ?
O13 C43 1.328(5) . ?
O14 H14 0.8400 . ?
O14 N7 1.330(5) . ?
O15 H15 0.8400 . ?
O15 C54 1.440(5) . ?
O16 C56 1.416(6) . ?
O17 C57 1.331(5) . ?
O18 H18 0.8400 . ?
O18 N9 1.343(5) . ?
O19 H19 0.8400 . ?
O19 C68 1.404(6) . ?
O20 H20 0.8400 . ?
O20 C70 1.409(6) . ?
O21 C71 1.346(5) . ?
O22 H22 0.8400 . ?
O22 N11 1.409(5) . ?
O23 H23 0.8400 . ?
O23 C82 1.427(5) . ?
O24 C84 1.430(5) . ?
O25 C85 1.360(5) . ?
O26 H26 0.8400 . ?
O26 N13 1.407(5) . ?
O27 C96 1.423(5) . ?
O28 H28 0.8400 . ?
O28 C98 1.332(9) . ?
O29 C200 1.289(5) . ?
O30 C200 1.282(5) . ?
O31 C200 1.283(5) . ?
O32 C201 1.282(5) . ?
O33 C201 1.293(5) . ?
O34 C201 1.291(5) . ?
O35 C202 1.287(5) . ?
O36 C202 1.280(5) . ?
O37 C202 1.288(5) . ?
O38 C203 1.320(5) . ?
O39 C203 1.267(5) . ?
O40 C203 1.277(5) . ?
O41 C204 1.298(5) . ?
O42 C204 1.279(5) . ?
O43 C204 1.262(5) . ?
O44 H44 0.823(19) . ?
N1 H1 0.84(3) . ?
N1 C7 1.298(6) . ?
N2 C10 1.510(6) . ?
N2 C11 1.482(5) . ?
N2 C13 1.489(6) . ?
N3 H3 0.84(3) . ?
N3 C21 1.299(6) . ?
N4 C24 1.485(6) . ?
N4 C25 1.471(6) . ?
N4 C27 1.483(6) . ?
N5 H5 0.85(3) . ?
N5 C35 1.309(6) . ?
N6 C38 1.500(6) . ?
N6 C39 1.480(6) . ?
N6 C41 1.482(6) . ?
N7 H7A 0.84(3) . ?
N7 C49 1.306(6) . ?
N8 C52 1.474(6) . ?
N8 C53 1.479(6) . ?
N8 C55 1.487(6) . ?
N9 H9 0.85(3) . ?
N9 C63 1.297(6) . ?
N10 C66 1.491(6) . ?
N10 C67 1.484(7) . ?
N10 C69 1.499(6) . ?
N11 C77 1.286(6) . ?
N12 C80 1.483(5) . ?
N12 C81 1.484(5) . ?
N12 C83 1.475(6) . ?
N13 C91 1.296(6) . ?
N14 C94 1.492(6) . ?
N14 C95 1.481(6) . ?
N14 C97 1.474(7) . ?
C1 C2 1.419(6) . ?
C1 C6 1.433(6) . ?
C2 C3 1.380(7) . ?
C2 C10 1.501(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.405(7) . ?
C4 C5 1.372(7) . ?
C4 C9 1.519(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.414(7) . ?
C6 C7 1.460(6) . ?
C7 C8 1.503(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.483(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.405(6) . ?
C15 C20 1.400(7) . ?
C16 C17 1.385(7) . ?
C16 C24 1.498(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(7) . ?
C18 C19 1.381(7) . ?
C18 C23 1.515(7) . ?
C19 H19A 0.9500 . ?
C19 C20 1.423(7) . ?
C20 C21 1.472(6) . ?
C21 C22 1.495(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.392(7) . ?
C29 C34 1.421(7) . ?
C30 C31 1.375(7) . ?
C30 C38 1.506(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C32 C33 1.386(8) . ?
C32 C37 1.530(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(6) . ?
C34 C35 1.464(7) . ?
C35 C36 1.498(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.405(7) . ?
C43 C48 1.421(6) . ?
C44 C45 1.401(6) . ?
C44 C52 1.514(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(7) . ?
C46 C47 1.379(7) . ?
C46 C51 1.514(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(6) . ?
C48 C49 1.464(7) . ?
C49 C50 1.486(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.515(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.415(7) . ?
C57 C62 1.417(7) . ?
C58 C59 1.390(8) . ?
C58 C66 1.497(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(9) . ?
C60 C61 1.389(9) . ?
C60 C65 1.519(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(7) . ?
C62 C63 1.458(8) . ?
C63 C64 1.500(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.526(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.441(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.415(7) . ?
C71 C76 1.405(7) . ?
C72 C73 1.394(7) . ?
C72 C80 1.493(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(8) . ?
C74 C75 1.388(7) . ?
C74 C79 1.513(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.402(7) . ?
C76 C77 1.493(7) . ?
C77 C78 1.493(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.514(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.515(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.400(7) . ?
C85 C90 1.408(7) . ?
C86 C87 1.400(7) . ?
C86 C94 1.505(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(8) . ?
C88 C89 1.372(8) . ?
C88 C93 1.531(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.404(7) . ?
C90 C91 1.471(7) . ?
C91 C92 1.501(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.525(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.490(9) . ?
C98 H98 0.9500 . ?
O100 H100 0.8400 . ?
O100 C100 1.379(7) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
O101 H101 0.8400 . ?
O101 C101 1.393(10) . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
O102 H102 0.8400 . ?
O102 C102 1.427(10) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
O103 H10U 0.828(19) . ?
O103 H10V 0.823(19) . ?
O105 H105 0.8400 . ?
O105 C105 1.516(10) . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
O106 H106 0.8400 . ?
O106 C106 1.312(10) . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
O109 H109 0.8400 . ?
O109 C109 1.510(15) . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
O111 H111 0.8400 . ?
O111 C111 1.354(14) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O3 136.22(10) . . ?
O1 Sm1 O4 84.05(11) . . ?
O1 Sm1 O29 83.28(10) . . ?
O1 Sm1 O30 67.91(9) . . ?
O1 Sm1 O38 134.70(10) . . ?
O1 Sm1 O44 90.19(10) . . ?
O1 Sm1 N2 71.53(11) . . ?
O3 Sm1 O30 149.47(10) . . ?
O3 Sm1 N2 64.70(11) . . ?
O4 Sm1 O3 79.81(10) . . ?
O4 Sm1 O29 137.08(9) . . ?
O4 Sm1 O30 86.28(9) . . ?
O4 Sm1 N2 66.55(11) . . ?
O29 Sm1 O3 133.97(10) . . ?
O29 Sm1 O30 51.01(9) . . ?
O29 Sm1 N2 143.96(11) . . ?
O30 Sm1 N2 132.95(10) . . ?
O38 Sm1 O3 78.26(10) . . ?
O38 Sm1 O4 73.52(11) . . ?
O38 Sm1 O29 87.14(10) . . ?
O38 Sm1 O30 71.75(9) . . ?
O38 Sm1 N2 128.90(11) . . ?
O44 Sm1 O3 86.05(10) . . ?
O44 Sm1 O4 152.46(10) . . ?
O44 Sm1 O29 68.25(9) . . ?
O44 Sm1 O30 116.39(10) . . ?
O44 Sm1 O38 126.56(10) . . ?
O44 Sm1 N2 86.07(11) . . ?
O2 Sm2 O8 138.39(10) . . ?
O2 Sm2 O31 72.91(10) . . ?
O2 Sm2 O32 137.74(10) . . ?
O2 Sm2 O34 144.35(10) . . ?
O2 Sm2 N4 74.49(10) . . ?
O5 Sm2 O2 79.46(11) . . ?
O5 Sm2 O8 83.40(11) . . ?
O5 Sm2 O30 82.65(10) . . ?
O5 Sm2 O31 131.66(10) . . ?
O5 Sm2 O32 76.25(10) . . ?
O5 Sm2 O34 127.37(10) . . ?
O5 Sm2 N4 75.47(12) . . ?
O8 Sm2 O31 141.66(10) . . ?
O8 Sm2 O32 71.92(9) . . ?
O8 Sm2 O34 74.11(10) . . ?
O8 Sm2 N4 64.56(11) . . ?
O30 Sm2 O2 74.21(9) . . ?
O30 Sm2 O8 140.41(10) . . ?
O30 Sm2 O31 52.22(9) . . ?
O30 Sm2 O32 68.83(9) . . ?
O30 Sm2 O34 85.56(9) . . ?
O30 Sm2 N4 144.46(11) . . ?
O31 Sm2 O32 98.79(9) . . ?
O31 Sm2 N4 130.66(11) . . ?
O32 Sm2 N4 129.98(11) . . ?
O34 Sm2 O31 71.49(9) . . ?
O34 Sm2 O32 51.78(9) . . ?
O34 Sm2 N4 129.98(10) . . ?
O6 Sm3 O32 75.46(10) . . ?
O6 Sm3 O33 127.33(9) . . ?
O6 Sm3 O39 130.26(10) . . ?
O6 Sm3 N6 79.95(11) . . ?
O9 Sm3 O6 150.78(11) . . ?
O9 Sm3 O11 85.56(11) . . ?
O9 Sm3 O12 93.60(11) . . ?
O9 Sm3 O32 122.03(10) . . ?
O9 Sm3 O33 74.72(10) . . ?
O9 Sm3 O38 123.66(10) . . ?
O9 Sm3 O39 70.41(10) . . ?
O9 Sm3 N6 71.02(11) . . ?
O11 Sm3 O6 78.87(10) . . ?
O11 Sm3 O32 70.07(10) . . ?
O11 Sm3 O33 84.41(10) . . ?
O11 Sm3 O39 150.22(11) . . ?
O11 Sm3 N6 64.54(11) . . ?
O12 Sm3 O6 76.27(11) . . ?
O12 Sm3 O11 125.77(11) . . ?
O12 Sm3 O32 143.41(11) . . ?
O12 Sm3 O33 147.30(10) . . ?
O12 Sm3 O39 74.61(10) . . ?
O12 Sm3 N6 64.12(11) . . ?
O32 Sm3 N6 131.52(10) . . ?
O33 Sm3 O32 51.90(9) . . ?
O33 Sm3 N6 134.76(10) . . ?
O38 Sm3 O6 80.97(10) . . ?
O38 Sm3 O11 144.74(10) . . ?
O38 Sm3 O12 76.01(10) . . ?
O38 Sm3 O32 77.04(9) . . ?
O38 Sm3 O33 85.22(10) . . ?
O38 Sm3 O39 53.34(10) . . ?
O38 Sm3 N6 138.79(11) . . ?
O39 Sm3 O32 107.60(10) . . ?
O39 Sm3 O33 72.70(9) . . ?
O39 Sm3 N6 120.14(10) . . ?
O10 Sm4 O15 152.18(10) . . ?
O10 Sm4 O33 74.73(10) . . ?
O10 Sm4 O34 125.79(10) . . ?
O10 Sm4 O35 130.58(10) . . ?
O10 Sm4 O36 81.20(10) . . ?
O13 Sm4 O10 78.30(11) . . ?
O13 Sm4 O15 85.13(11) . . ?
O13 Sm4 O16 129.13(11) . . ?
O13 Sm4 O33 75.62(10) . . ?
O13 Sm4 O34 81.55(10) . . ?
O13 Sm4 O35 150.00(10) . . ?
O13 Sm4 O36 146.89(11) . . ?
O15 Sm4 O33 122.60(10) . . ?
O15 Sm4 O34 72.58(10) . . ?
O15 Sm4 O35 70.94(9) . . ?
O15 Sm4 O36 122.72(10) . . ?
O16 Sm4 O10 75.17(11) . . ?
O16 Sm4 O15 99.19(12) . . ?
O16 Sm4 O33 134.68(10) . . ?
O16 Sm4 O34 148.27(10) . . ?
O16 Sm4 O35 74.05(10) . . ?
O16 Sm4 O36 68.51(10) . . ?
O34 Sm4 O33 51.57(9) . . ?
O34 Sm4 O35 74.31(10) . . ?
O35 Sm4 O33 101.85(9) . . ?
O36 Sm4 O33 74.04(9) . . ?
O36 Sm4 O34 89.83(9) . . ?
O36 Sm4 O35 51.78(9) . . ?
O17 Sm5 O19 139.22(11) . . ?
O17 Sm5 O20 80.92(11) . . ?
O17 Sm5 O36 133.29(11) . . ?
O17 Sm5 O37 151.85(10) . . ?
O17 Sm5 O40 78.59(11) . . ?
O17 Sm5 O41 92.39(10) . . ?
O17 Sm5 O42 83.93(11) . . ?
O19 Sm5 O20 80.56(11) . . ?
O19 Sm5 O36 70.93(10) . . ?
O19 Sm5 O37 67.67(10) . . ?
O19 Sm5 O40 140.28(10) . . ?
O19 Sm5 O41 110.84(11) . . ?
O19 Sm5 O42 85.40(11) . . ?
O20 Sm5 O37 118.69(9) . . ?
O20 Sm5 O41 167.75(11) . . ?
O36 Sm5 O20 69.27(10) . . ?
O36 Sm5 O37 51.52(9) . . ?
O36 Sm5 O41 109.38(9) . . ?
O40 Sm5 O20 99.24(10) . . ?
O40 Sm5 O36 72.00(9) . . ?
O40 Sm5 O37 78.37(10) . . ?
O40 Sm5 O41 69.23(10) . . ?
O41 Sm5 O37 64.30(9) . . ?
O42 Sm5 O20 137.02(10) . . ?
O42 Sm5 O36 141.82(10) . . ?
O42 Sm5 O37 92.22(10) . . ?
O42 Sm5 O40 116.79(10) . . ?
O42 Sm5 O41 51.30(10) . . ?
O21 Sm6 O25 113.46(10) . . ?
O21 Sm6 O29 153.14(11) . . ?
O21 Sm6 O37 130.58(10) . . ?
O21 Sm6 O41 78.71(10) . . ?
O21 Sm6 O44 87.97(10) . . ?
O21 Sm6 N11 66.80(11) . . ?
O21 Sm6 N13 77.66(11) . . ?
O25 Sm6 O44 129.53(10) . . ?
O25 Sm6 N11 75.85(11) . . ?
O25 Sm6 N13 69.37(11) . . ?
O29 Sm6 O25 75.20(10) . . ?
O29 Sm6 O37 74.91(10) . . ?
O29 Sm6 O41 107.79(10) . . ?
O29 Sm6 O44 68.66(10) . . ?
O29 Sm6 N11 138.89(11) . . ?
O29 Sm6 N13 82.45(11) . . ?
O37 Sm6 O25 80.14(10) . . ?
O37 Sm6 O41 70.47(10) . . ?
O37 Sm6 O44 120.74(10) . . ?
O37 Sm6 N11 71.88(11) . . ?
O37 Sm6 N13 145.79(10) . . ?
O41 Sm6 O25 148.03(10) . . ?
O41 Sm6 O44 78.17(10) . . ?
O41 Sm6 N11 83.16(11) . . ?
O41 Sm6 N13 142.22(10) . . ?
O44 Sm6 N11 151.16(10) . . ?
O44 Sm6 N13 71.96(11) . . ?
N13 Sm6 N11 113.36(12) . . ?
O25 Zn1 O27 147.39(12) . . ?
O25 Zn1 O31 94.69(12) . . ?
O25 Zn1 N14 89.75(13) . . ?
O27 Zn1 O31 88.27(12) . . ?
O27 Zn1 N14 80.01(13) . . ?
O31 Zn1 N14 164.31(13) . . ?
O35 Zn1 O25 113.54(11) . . ?
O35 Zn1 O27 98.98(12) . . ?
O35 Zn1 O31 88.41(12) . . ?
O35 Zn1 N14 103.61(14) . . ?
O21 Zn2 O23 129.84(13) . . ?
O21 Zn2 N12 88.51(12) . . ?
O23 Zn2 N12 80.80(13) . . ?
O24 Zn2 O21 108.29(12) . . ?
O24 Zn2 O23 119.04(12) . . ?
O24 Zn2 N12 84.41(14) . . ?
O43 Zn2 O21 94.58(12) . . ?
O43 Zn2 O23 85.86(12) . . ?
O43 Zn2 O24 108.55(13) . . ?
O43 Zn2 N12 164.83(13) . . ?
C1 O1 Sm1 145.6(3) . . ?
N1 O2 Sm2 118.7(2) . . ?
C12 O3 Sm1 124.8(3) . . ?
Sm1 O4 H4 116.8 . . ?
C14 O4 Sm1 120.2(3) . . ?
C14 O4 H4 109.5 . . ?
C15 O5 Sm2 134.9(3) . . ?
N3 O6 Sm3 117.8(2) . . ?
C26 O7 H7 109.5 . . ?
C28 O8 Sm2 124.0(3) . . ?
C29 O9 Sm3 135.4(3) . . ?
N5 O10 Sm4 115.7(2) . . ?
C40 O11 Sm3 124.6(3) . . ?
Sm3 O12 H12 118.1 . . ?
C42 O12 Sm3 126.9(3) . . ?
C42 O12 H12 109.5 . . ?
C43 O13 Sm4 141.0(3) . . ?
N7 O14 H14 109.5 . . ?
Sm4 O15 H15 116.5 . . ?
C54 O15 Sm4 126.1(3) . . ?
C54 O15 H15 109.5 . . ?
C56 O16 Sm4 122.5(3) . . ?
C57 O17 Sm5 138.8(3) . . ?
N9 O18 H18 109.5 . . ?
Sm5 O19 H19 110.8 . . ?
C68 O19 Sm5 123.9(3) . . ?
C68 O19 H19 109.5 . . ?
Sm5 O20 H20 120.5 . . ?
C70 O20 Sm5 121.7(3) . . ?
C70 O20 H20 109.5 . . ?
Zn2 O21 Sm6 120.28(14) . . ?
C71 O21 Sm6 120.8(2) . . ?
C71 O21 Zn2 119.0(2) . . ?
N11 O22 H22 109.5 . . ?
Zn2 O23 H23 111.9 . . ?
C82 O23 Zn2 114.3(3) . . ?
C82 O23 H23 109.5 . . ?
C84 O24 Zn2 111.8(3) . . ?
Zn1 O25 Sm6 118.26(13) . . ?
C85 O25 Sm6 122.9(2) . . ?
C85 O25 Zn1 118.5(2) . . ?
N13 O26 H26 109.5 . . ?
C96 O27 Zn1 114.7(3) . . ?
C98 O28 H28 109.5 . . ?
Sm6 O29 Sm1 108.60(10) . . ?
C200 O29 Sm1 99.7(3) . . ?
C200 O29 Sm6 150.4(3) . . ?
Sm2 O30 Sm1 169.98(13) . . ?
C200 O30 Sm1 91.6(2) . . ?
C200 O30 Sm2 97.0(2) . . ?
Zn1 O31 Sm2 139.91(13) . . ?
C200 O31 Sm2 90.5(3) . . ?
C200 O31 Zn1 123.9(3) . . ?
Sm3 O32 Sm2 160.83(12) . . ?
C201 O32 Sm2 92.0(2) . . ?
C201 O32 Sm3 93.1(2) . . ?
Sm3 O33 Sm4 163.15(12) . . ?
C201 O33 Sm3 93.7(3) . . ?
C201 O33 Sm4 93.1(3) . . ?
Sm2 O34 Sm4 163.93(13) . . ?
C201 O34 Sm2 95.2(3) . . ?
C201 O34 Sm4 95.6(3) . . ?
Zn1 O35 Sm4 142.30(13) . . ?
C202 O35 Sm4 91.9(2) . . ?
C202 O35 Zn1 121.9(3) . . ?
Sm4 O36 Sm5 153.11(13) . . ?
C202 O36 Sm4 96.9(2) . . ?
C202 O36 Sm5 96.4(2) . . ?
Sm6 O37 Sm5 111.14(10) . . ?
C202 O37 Sm5 91.7(2) . . ?
C202 O37 Sm6 136.6(3) . . ?
Sm1 O38 Sm3 153.94(14) . . ?
C203 O38 Sm1 110.7(3) . . ?
C203 O38 Sm3 95.2(2) . . ?
C203 O39 Sm3 94.1(3) . . ?
C203 O40 Sm5 119.0(3) . . ?
Sm6 O41 Sm5 111.38(10) . . ?
C204 O41 Sm5 92.8(3) . . ?
C204 O41 Sm6 129.6(3) . . ?
C204 O42 Sm5 98.5(3) . . ?
C204 O43 Zn2 123.7(3) . . ?
Sm1 O44 Sm6 111.30(11) . . ?
Sm1 O44 H44 126(4) . . ?
Sm6 O44 H44 106(4) . . ?
O2 N1 H1 121(4) . . ?
C7 N1 O2 125.5(4) . . ?
C7 N1 H1 113(3) . . ?
C10 N2 Sm1 111.4(3) . . ?
C11 N2 Sm1 106.6(3) . . ?
C11 N2 C10 105.8(3) . . ?
C11 N2 C13 112.7(4) . . ?
C13 N2 Sm1 110.2(3) . . ?
C13 N2 C10 110.1(4) . . ?
O6 N3 H3 117(3) . . ?
C21 N3 O6 125.3(4) . . ?
C21 N3 H3 117(3) . . ?
C24 N4 Sm2 109.4(2) . . ?
C25 N4 Sm2 105.8(3) . . ?
C25 N4 C24 108.4(4) . . ?
C25 N4 C27 109.3(4) . . ?
C27 N4 Sm2 112.7(3) . . ?
C27 N4 C24 111.1(4) . . ?
O10 N5 H5 117(4) . . ?
C35 N5 O10 126.0(4) . . ?
C35 N5 H5 117(4) . . ?
C38 N6 Sm3 113.3(3) . . ?
C39 N6 Sm3 110.4(3) . . ?
C39 N6 C38 110.7(4) . . ?
C39 N6 C41 109.3(4) . . ?
C41 N6 Sm3 104.6(3) . . ?
C41 N6 C38 108.2(4) . . ?
O14 N7 H7A 120(4) . . ?
C49 N7 O14 125.4(4) . . ?
C49 N7 H7A 114(4) . . ?
C52 N8 C53 110.0(3) . . ?
C52 N8 C55 109.4(4) . . ?
C53 N8 C55 110.1(4) . . ?
O18 N9 H9 126(4) . . ?
C63 N9 O18 123.9(4) . . ?
C63 N9 H9 110(4) . . ?
C66 N10 C69 111.7(4) . . ?
C67 N10 C66 107.8(4) . . ?
C67 N10 C69 109.9(4) . . ?
O22 N11 Sm6 120.8(3) . . ?
C77 N11 Sm6 127.7(3) . . ?
C77 N11 O22 111.3(4) . . ?
C80 N12 Zn2 113.2(3) . . ?
C80 N12 C81 111.4(4) . . ?
C81 N12 Zn2 106.6(3) . . ?
C83 N12 Zn2 102.6(3) . . ?
C83 N12 C80 111.2(4) . . ?
C83 N12 C81 111.5(3) . . ?
O26 N13 Sm6 113.6(2) . . ?
C91 N13 Sm6 133.1(3) . . ?
C91 N13 O26 112.2(4) . . ?
C94 N14 Zn1 112.5(3) . . ?
C95 N14 Zn1 100.8(3) . . ?
C95 N14 C94 111.5(4) . . ?
C97 N14 Zn1 109.0(3) . . ?
C97 N14 C94 109.9(4) . . ?
C97 N14 C95 112.8(4) . . ?
O1 C1 C2 121.1(4) . . ?
O1 C1 C6 121.8(4) . . ?
C2 C1 C6 117.1(4) . . ?
C1 C2 C10 119.4(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 C10 119.4(4) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.1(5) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C9 119.9(5) . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C9 122.6(5) . . ?
C4 C5 H5A 118.6 . . ?
C4 C5 C6 122.8(5) . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C7 122.1(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 118.5(4) . . ?
N1 C7 C6 118.5(4) . . ?
N1 C7 C8 119.4(4) . . ?
C6 C7 C8 122.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 108.1 . . ?
N2 C10 H10B 108.1 . . ?
C2 C10 N2 116.8(4) . . ?
C2 C10 H10A 108.1 . . ?
C2 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
N2 C11 C12 113.4(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O3 C12 C11 108.7(4) . . ?
O3 C12 H12A 110.0 . . ?
O3 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.5(4) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O4 C14 C13 107.4(4) . . ?
O4 C14 H14A 110.2 . . ?
O4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O5 C15 C16 119.7(4) . . ?
O5 C15 C20 120.8(4) . . ?
C20 C15 C16 119.5(4) . . ?
C15 C16 C24 119.7(4) . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 C24 120.7(4) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C23 121.1(5) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C23 120.8(5) . . ?
C18 C19 H19A 119.3 . . ?
C18 C19 C20 121.4(5) . . ?
C20 C19 H19A 119.3 . . ?
C15 C20 C19 119.0(4) . . ?
C15 C20 C21 122.9(4) . . ?
C19 C20 C21 118.0(5) . . ?
N3 C21 C20 117.6(4) . . ?
N3 C21 C22 119.6(4) . . ?
C20 C21 C22 122.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C16 115.9(4) . . ?
N4 C24 H24A 108.3 . . ?
N4 C24 H24B 108.3 . . ?
C16 C24 H24A 108.3 . . ?
C16 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
N4 C25 H25A 109.1 . . ?
N4 C25 H25B 109.1 . . ?
N4 C25 C26 112.5(4) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
O7 C26 C25 108.4(4) . . ?
O7 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N4 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
N4 C27 C28 112.8(3) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
O8 C28 C27 107.3(4) . . ?
O8 C28 H28A 110.2 . . ?
O8 C28 H28B 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O9 C29 C30 120.0(4) . . ?
O9 C29 C34 120.9(5) . . ?
C30 C29 C34 119.0(4) . . ?
C29 C30 C38 117.1(4) . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 C38 121.7(5) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 C37 120.6(6) . . ?
C33 C32 C37 120.5(6) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(5) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C35 122.7(4) . . ?
C33 C34 C29 118.1(5) . . ?
C33 C34 C35 119.0(5) . . ?
N5 C35 C34 117.1(4) . . ?
N5 C35 C36 119.5(5) . . ?
C34 C35 C36 123.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C30 115.6(4) . . ?
N6 C38 H38A 108.4 . . ?
N6 C38 H38B 108.4 . . ?
C30 C38 H38A 108.4 . . ?
C30 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
N6 C39 H39A 109.0 . . ?
N6 C39 H39B 109.0 . . ?
N6 C39 C40 112.9(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O11 C40 C39 108.1(4) . . ?
O11 C40 H40A 110.1 . . ?
O11 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N6 C41 H41A 109.1 . . ?
N6 C41 H41B 109.1 . . ?
N6 C41 C42 112.4(4) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
O12 C42 C41 107.7(4) . . ?
O12 C42 H42A 110.2 . . ?
O12 C42 H42B 110.2 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O13 C43 C44 120.3(4) . . ?
O13 C43 C48 120.9(4) . . ?
C44 C43 C48 118.8(4) . . ?
C43 C44 C52 123.1(4) . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 C52 117.3(4) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C51 121.2(5) . . ?
C47 C46 C45 117.1(4) . . ?
C47 C46 C51 121.7(5) . . ?
C46 C47 H47 118.6 . . ?
C46 C47 C48 122.9(5) . . ?
C48 C47 H47 118.6 . . ?
C43 C48 C49 121.4(4) . . ?
C47 C48 C43 119.5(4) . . ?
C47 C48 C49 119.1(4) . . ?
N7 C49 C48 118.4(4) . . ?
N7 C49 C50 118.2(5) . . ?
C48 C49 C50 123.4(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C44 117.4(4) . . ?
N8 C52 H52A 107.9 . . ?
N8 C52 H52B 107.9 . . ?
C44 C52 H52A 107.9 . . ?
C44 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
N8 C53 H53A 109.1 . . ?
N8 C53 H53B 109.1 . . ?
N8 C53 C54 112.4(4) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
O15 C54 C53 107.8(4) . . ?
O15 C54 H54A 110.2 . . ?
O15 C54 H54B 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N8 C55 H55A 109.3 . . ?
N8 C55 H55B 109.3 . . ?
N8 C55 C56 111.6(4) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
O16 C56 C55 109.2(4) . . ?
O16 C56 H56A 109.8 . . ?
O16 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
O17 C57 C58 120.2(5) . . ?
O17 C57 C62 121.0(5) . . ?
C58 C57 C62 118.8(4) . . ?
C57 C58 C66 120.1(4) . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 C66 120.4(5) . . ?
C58 C59 H59 118.6 . . ?
C58 C59 C60 122.8(6) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C65 121.0(7) . . ?
C61 C60 C59 117.7(6) . . ?
C61 C60 C65 121.1(7) . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.6(6) . . ?
C62 C61 H61 119.2 . . ?
C57 C62 C63 122.0(4) . . ?
C61 C62 C57 119.6(5) . . ?
C61 C62 C63 118.3(5) . . ?
N9 C63 C62 119.4(5) . . ?
N9 C63 C64 117.8(5) . . ?
C62 C63 C64 122.9(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 C58 114.5(4) . . ?
N10 C66 H66A 108.6 . . ?
N10 C66 H66B 108.6 . . ?
C58 C66 H66A 108.6 . . ?
C58 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
N10 C67 H67A 109.2 . . ?
N10 C67 H67B 109.2 . . ?
N10 C67 C68 112.2(4) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
O19 C68 C67 110.6(4) . . ?
O19 C68 H68A 109.5 . . ?
O19 C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
N10 C69 H69A 108.8 . . ?
N10 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 N10 114.0(5) . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
O20 C70 C69 114.7(5) . . ?
O20 C70 H70A 108.6 . . ?
O20 C70 H70B 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
O21 C71 C72 118.7(4) . . ?
O21 C71 C76 121.5(4) . . ?
C76 C71 C72 119.8(4) . . ?
C71 C72 C80 119.3(4) . . ?
C73 C72 C71 119.2(5) . . ?
C73 C72 C80 121.5(4) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.0(5) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 C79 121.2(5) . . ?
C75 C74 C73 117.7(5) . . ?
C75 C74 C79 121.0(5) . . ?
C74 C75 H75 118.6 . . ?
C74 C75 C76 122.7(5) . . ?
C76 C75 H75 118.6 . . ?
C71 C76 C77 122.9(4) . . ?
C75 C76 C71 118.4(5) . . ?
C75 C76 C77 118.6(5) . . ?
N11 C77 C76 118.8(5) . . ?
N11 C77 C78 123.0(5) . . ?
C76 C77 C78 118.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C72 113.8(4) . . ?
N12 C80 H80A 108.8 . . ?
N12 C80 H80B 108.8 . . ?
C72 C80 H80A 108.8 . . ?
C72 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
N12 C81 H81A 109.4 . . ?
N12 C81 H81B 109.4 . . ?
N12 C81 C82 111.0(4) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
O23 C82 C81 109.3(3) . . ?
O23 C82 H82A 109.8 . . ?
O23 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
N12 C83 H83A 109.4 . . ?
N12 C83 H83B 109.4 . . ?
N12 C83 C84 111.2(4) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
O24 C84 C83 111.5(4) . . ?
O24 C84 H84A 109.3 . . ?
O24 C84 H84B 109.3 . . ?
C83 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
O25 C85 C86 119.1(4) . . ?
O25 C85 C90 121.5(4) . . ?
C86 C85 C90 119.4(4) . . ?
C85 C86 C87 119.6(5) . . ?
C85 C86 C94 120.7(4) . . ?
C87 C86 C94 119.6(5) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 C86 121.6(5) . . ?
C88 C87 H87 119.2 . . ?
C87 C88 C93 120.6(5) . . ?
C89 C88 C87 118.0(5) . . ?
C89 C88 C93 121.4(5) . . ?
C88 C89 H89 118.6 . . ?
C88 C89 C90 122.8(5) . . ?
C90 C89 H89 118.6 . . ?
C85 C90 C91 124.1(4) . . ?
C89 C90 C85 118.4(5) . . ?
C89 C90 C91 117.5(5) . . ?
N13 C91 C90 117.7(4) . . ?
N13 C91 C92 120.9(5) . . ?
C90 C91 C92 121.4(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N14 C94 C86 112.7(4) . . ?
N14 C94 H94A 109.0 . . ?
N14 C94 H94B 109.0 . . ?
C86 C94 H94A 109.0 . . ?
C86 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
N14 C95 H95A 109.7 . . ?
N14 C95 H95B 109.7 . . ?
N14 C95 C96 109.9(4) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
O27 C96 C95 111.3(4) . . ?
O27 C96 H96A 109.4 . . ?
O27 C96 H96B 109.4 . . ?
C95 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
N14 C97 H97A 108.3 . . ?
N14 C97 H97B 108.3 . . ?
N14 C97 C98 116.0(5) . . ?
H97A C97 H97B 107.4 . . ?
C98 C97 H97A 108.3 . . ?
C98 C97 H97B 108.3 . . ?
O28 C98 C97 112.6(7) . . ?
O28 C98 H98 123.7 . . ?
C97 C98 H98 123.7 . . ?
O30 C200 O29 117.5(4) . . ?
O30 C200 O31 119.6(4) . . ?
O31 C200 O29 122.8(4) . . ?
O32 C201 O33 120.0(4) . . ?
O32 C201 O34 120.4(4) . . ?
O34 C201 O33 119.6(4) . . ?
O35 C202 O37 122.5(4) . . ?
O36 C202 O35 118.5(4) . . ?
O36 C202 O37 119.0(4) . . ?
O39 C203 O38 117.1(4) . . ?
O39 C203 O40 124.8(4) . . ?
O40 C203 O38 118.1(4) . . ?
O42 C204 O41 116.4(4) . . ?
O43 C204 O41 121.9(4) . . ?
O43 C204 O42 121.7(4) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
O100 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10F 109.5 . . ?
O101 C101 H10G 109.5 . . ?
O101 C101 H10H 109.5 . . ?
H10F C101 H10G 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C102 O102 H102 109.5 . . ?
O102 C102 H10I 109.5 . . ?
O102 C102 H10J 109.5 . . ?
O102 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10U O103 H10V 118(5) . . ?
C105 O105 H105 109.5 . . ?
O105 C105 H10L 109.5 . . ?
O105 C105 H10M 109.5 . . ?
O105 C105 H10N 109.5 . . ?
H10L C105 H10M 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C106 O106 H106 109.5 . . ?
O106 C106 H10O 109.5 . . ?
O106 C106 H10P 109.5 . . ?
O106 C106 H10Q 109.5 . . ?
H10O C106 H10P 109.5 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C109 O109 H109 109.5 . . ?
O109 C109 H10R 109.5 . . ?
O109 C109 H10S 109.5 . . ?
O109 C109 H10T 109.5 . . ?
H10R C109 H10S 109.5 . . ?
H10R C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
C111 O111 H111 109.5 . . ?
O111 C111 H11C 109.5 . . ?
O111 C111 H11D 109.5 . . ?
O111 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O6 0.84 1.86 2.687(4) 167.9 .
O7 H7 O27 0.84 1.69 2.497(5) 159.3 .
O12 H12 O18 0.84 1.80 2.625(4) 165.2 .
O14 H14 O11 0.84 1.75 2.583(4) 170.3 .
O15 H15 O27 0.84 1.84 2.661(4) 165.4 .
O18 H18 O3 0.84 1.80 2.557(4) 149.3 .
O19 H19 O16 0.84 1.67 2.504(4) 176.2 .
O20 H20 O10 0.84 1.90 2.736(4) 173.8 .
O22 H22 O37 0.84 2.13 2.820(5) 139.1 .
O23 H23 O24 0.84 1.64 2.469(4) 167.8 2_566
O26 H26 O44 0.84 1.84 2.601(4) 149.8 .
O44 H44 O24 0.823(19) 2.10(2) 2.894(4) 163(5) .
N1 H1 O1 0.84(3) 1.85(4) 2.591(4) 146(5) .
N1 H1 O30 0.84(3) 2.21(4) 2.805(5) 128(4) .
N3 H3 O5 0.84(3) 1.87(4) 2.561(5) 138(5) .
N3 H3 O32 0.84(3) 2.27(4) 2.837(5) 125(4) .
N5 H5 O9 0.85(3) 1.87(4) 2.569(5) 139(5) .
N5 H5 O33 0.85(3) 2.20(4) 2.779(5) 126(4) .
N7 H7A O13 0.84(3) 1.80(4) 2.537(5) 146(5) .
N9 H9 O17 0.85(3) 1.80(3) 2.571(6) 151(5) .
O100 H100 O2 0.84 1.90 2.727(6) 169.9 .
O103 H10U O9 0.828(19) 1.96(3) 2.778(5) 167(7) .
O103 H10V O101 0.823(19) 1.90(2) 2.718(6) 171(7) .
O109 H109 O111 0.84 1.91 2.688(16) 154.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C2 -19.6(8) . . . . ?
Sm1 O1 C1 C6 159.9(4) . . . . ?
Sm1 O3 C12 C11 19.9(5) . . . . ?
Sm1 O4 C14 C13 -47.3(5) . . . . ?
Sm1 O29 C200 O30 4.7(4) . . . . ?
Sm1 O29 C200 O31 -176.3(4) . . . . ?
Sm1 O30 C200 O29 -4.3(4) . . . . ?
Sm1 O30 C200 O31 176.7(4) . . . . ?
Sm1 O38 C203 O39 -171.6(3) . . . . ?
Sm1 O38 C203 O40 7.2(4) . . . . ?
Sm1 N2 C10 C2 -71.2(5) . . . . ?
Sm1 N2 C11 C12 51.1(5) . . . . ?
Sm1 N2 C13 C14 -31.7(5) . . . . ?
Sm2 O2 N1 C7 150.8(4) . . . . ?
Sm2 O5 C15 C16 50.2(6) . . . . ?
Sm2 O5 C15 C20 -128.4(4) . . . . ?
Sm2 O8 C28 C27 -40.3(5) . . . . ?
Sm2 O30 C200 O29 170.5(3) . . . . ?
Sm2 O30 C200 O31 -8.5(4) . . . . ?
Sm2 O31 C200 O29 -171.0(4) . . . . ?
Sm2 O31 C200 O30 8.0(4) . . . . ?
Sm2 O32 C201 O33 -172.9(3) . . . . ?
Sm2 O32 C201 O34 7.6(4) . . . . ?
Sm2 O34 C201 O32 -7.9(4) . . . . ?
Sm2 O34 C201 O33 172.7(3) . . . . ?
Sm2 N4 C24 C16 67.5(4) . . . . ?
Sm2 N4 C25 C26 -49.4(4) . . . . ?
Sm2 N4 C27 C28 -35.9(5) . . . . ?
Sm3 O6 N3 C21 -125.3(4) . . . . ?
Sm3 O9 C29 C30 58.3(6) . . . . ?
Sm3 O9 C29 C34 -125.0(4) . . . . ?
Sm3 O11 C40 C39 -39.4(5) . . . . ?
Sm3 O12 C42 C41 16.8(6) . . . . ?
Sm3 O32 C201 O33 -11.4(4) . . . . ?
Sm3 O32 C201 O34 169.1(3) . . . . ?
Sm3 O33 C201 O32 11.5(4) . . . . ?
Sm3 O33 C201 O34 -169.0(3) . . . . ?
Sm3 O38 C203 O39 5.7(4) . . . . ?
Sm3 O38 C203 O40 -175.5(3) . . . . ?
Sm3 O39 C203 O38 -5.6(4) . . . . ?
Sm3 O39 C203 O40 175.7(4) . . . . ?
Sm3 N6 C38 C30 64.1(5) . . . . ?
Sm3 N6 C39 C40 -38.3(5) . . . . ?
Sm3 N6 C41 C42 53.9(4) . . . . ?
Sm4 O10 N5 C35 -127.9(4) . . . . ?
Sm4 O13 C43 C44 26.4(7) . . . . ?
Sm4 O13 C43 C48 -154.7(3) . . . . ?
Sm4 O15 C54 C53 -18.7(5) . . . . ?
Sm4 O16 C56 C55 -33.7(5) . . . . ?
Sm4 O33 C201 O32 176.1(3) . . . . ?
Sm4 O33 C201 O34 -4.5(4) . . . . ?
Sm4 O34 C201 O32 -176.0(3) . . . . ?
Sm4 O34 C201 O33 4.6(4) . . . . ?
Sm4 O35 C202 O36 10.0(4) . . . . ?
Sm4 O35 C202 O37 -168.8(4) . . . . ?
Sm4 O36 C202 O35 -10.5(4) . . . . ?
Sm4 O36 C202 O37 168.3(4) . . . . ?
Sm5 O17 C57 C58 -40.4(7) . . . . ?
Sm5 O17 C57 C62 138.0(4) . . . . ?
Sm5 O19 C68 C67 5.7(6) . . . . ?
Sm5 O20 C70 C69 33.2(9) . . . . ?
Sm5 O36 C202 O35 -167.0(4) . . . . ?
Sm5 O36 C202 O37 11.8(4) . . . . ?
Sm5 O37 C202 O35 167.5(4) . . . . ?
Sm5 O37 C202 O36 -11.3(4) . . . . ?
Sm5 O40 C203 O38 151.9(3) . . . . ?
Sm5 O40 C203 O39 -29.4(5) . . . . ?
Sm5 O41 C204 O42 -10.2(4) . . . . ?
Sm5 O41 C204 O43 168.5(4) . . . . ?
Sm5 O42 C204 O41 10.7(4) . . . . ?
Sm5 O42 C204 O43 -168.0(4) . . . . ?
Sm6 O21 C71 C72 -122.2(3) . . . . ?
Sm6 O21 C71 C76 58.5(5) . . . . ?
Sm6 O25 C85 C86 -119.6(4) . . . . ?
Sm6 O25 C85 C90 60.7(5) . . . . ?
Sm6 O29 C200 O30 167.5(3) . . . . ?
Sm6 O29 C200 O31 -13.6(8) . . . . ?
Sm6 O37 C202 O35 -68.6(6) . . . . ?
Sm6 O37 C202 O36 112.6(4) . . . . ?
Sm6 O41 C204 O42 110.7(4) . . . . ?
Sm6 O41 C204 O43 -70.5(5) . . . . ?
Sm6 N11 C77 C76 -7.0(6) . . . . ?
Sm6 N11 C77 C78 173.9(4) . . . . ?
Sm6 N13 C91 C90 19.9(6) . . . . ?
Sm6 N13 C91 C92 -163.0(3) . . . . ?
Zn1 O25 C85 C86 53.6(5) . . . . ?
Zn1 O25 C85 C90 -126.1(4) . . . . ?
Zn1 O27 C96 C95 6.6(5) . . . . ?
Zn1 O31 C200 O29 -13.0(6) . . . . ?
Zn1 O31 C200 O30 166.0(3) . . . . ?
Zn1 O35 C202 O36 -152.2(3) . . . . ?
Zn1 O35 C202 O37 29.0(6) . . . . ?
Zn1 N14 C94 C86 53.0(4) . . . . ?
Zn1 N14 C95 C96 50.6(4) . . . . ?
Zn1 N14 C97 C98 -170.4(5) . . . . ?
Zn2 O21 C71 C72 57.8(5) . . . . ?
Zn2 O21 C71 C76 -121.5(4) . . . . ?
Zn2 O23 C82 C81 32.6(5) . . . . ?
Zn2 O24 C84 C83 29.0(4) . . . . ?
Zn2 O43 C204 O41 11.5(6) . . . . ?
Zn2 O43 C204 O42 -169.8(3) . . . . ?
Zn2 N12 C80 C72 54.9(4) . . . . ?
Zn2 N12 C81 C82 38.6(4) . . . . ?
Zn2 N12 C83 C84 40.3(4) . . . . ?
O1 C1 C2 C3 176.9(5) . . . . ?
O1 C1 C2 C10 -6.9(7) . . . . ?
O1 C1 C6 C5 -177.7(5) . . . . ?
O1 C1 C6 C7 -1.7(8) . . . . ?
O2 N1 C7 C6 -179.8(4) . . . . ?
O2 N1 C7 C8 -0.6(8) . . . . ?
O5 C15 C16 C17 -179.0(4) . . . . ?
O5 C15 C16 C24 1.2(6) . . . . ?
O5 C15 C20 C19 -179.7(4) . . . . ?
O5 C15 C20 C21 -1.2(7) . . . . ?
O6 N3 C21 C20 177.1(4) . . . . ?
O6 N3 C21 C22 -1.6(7) . . . . ?
O9 C29 C30 C31 -178.8(4) . . . . ?
O9 C29 C30 C38 3.3(6) . . . . ?
O9 C29 C34 C33 178.4(4) . . . . ?
O9 C29 C34 C35 -5.8(7) . . . . ?
O10 N5 C35 C34 -178.1(4) . . . . ?
O10 N5 C35 C36 -1.0(7) . . . . ?
O13 C43 C44 C45 176.8(4) . . . . ?
O13 C43 C44 C52 -8.8(7) . . . . ?
O13 C43 C48 C47 -178.5(4) . . . . ?
O13 C43 C48 C49 -1.6(6) . . . . ?
O14 N7 C49 C48 -175.3(4) . . . . ?
O14 N7 C49 C50 4.1(6) . . . . ?
O17 C57 C58 C59 178.0(5) . . . . ?
O17 C57 C58 C66 -1.7(7) . . . . ?
O17 C57 C62 C61 -177.2(5) . . . . ?
O17 C57 C62 C63 1.5(7) . . . . ?
O18 N9 C63 C62 178.7(4) . . . . ?
O18 N9 C63 C64 -2.4(8) . . . . ?
O21 C71 C72 C73 176.6(4) . . . . ?
O21 C71 C72 C80 -2.0(6) . . . . ?
O21 C71 C76 C75 -175.4(4) . . . . ?
O21 C71 C76 C77 7.4(7) . . . . ?
O22 N11 C77 C76 178.7(4) . . . . ?
O22 N11 C77 C78 -0.4(7) . . . . ?
O25 C85 C86 C87 -178.9(4) . . . . ?
O25 C85 C86 C94 3.7(6) . . . . ?
O25 C85 C90 C89 176.4(4) . . . . ?
O25 C85 C90 C91 -5.0(7) . . . . ?
O26 N13 C91 C90 -173.2(3) . . . . ?
O26 N13 C91 C92 3.8(6) . . . . ?
N2 C11 C12 O3 -48.3(6) . . . . ?
N2 C13 C14 O4 50.8(5) . . . . ?
N4 C25 C26 O7 47.3(5) . . . . ?
N4 C27 C28 O8 48.0(5) . . . . ?
N6 C39 C40 O11 49.7(5) . . . . ?
N6 C41 C42 O12 -49.0(5) . . . . ?
N8 C53 C54 O15 44.3(5) . . . . ?
N8 C55 C56 O16 52.7(6) . . . . ?
N10 C67 C68 O19 -43.5(6) . . . . ?
N10 C69 C70 O20 -38.5(9) . . . . ?
N12 C81 C82 O23 -47.8(5) . . . . ?
N12 C83 C84 O24 -48.7(5) . . . . ?
N14 C95 C96 O27 -40.8(6) . . . . ?
N14 C97 C98 O28 161.7(8) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C1 C2 C10 N2 56.5(6) . . . . ?
C1 C6 C7 N1 -2.6(8) . . . . ?
C1 C6 C7 C8 178.2(5) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C2 C3 C4 C9 179.8(6) . . . . ?
C3 C2 C10 N2 -127.3(5) . . . . ?
C3 C4 C5 C6 -2.8(9) . . . . ?
C4 C5 C6 C1 0.9(9) . . . . ?
C4 C5 C6 C7 -175.3(6) . . . . ?
C5 C6 C7 N1 173.5(5) . . . . ?
C5 C6 C7 C8 -5.8(8) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C6 C1 C2 C10 173.5(5) . . . . ?
C9 C4 C5 C6 179.5(6) . . . . ?
C10 N2 C11 C12 169.8(4) . . . . ?
C10 N2 C13 C14 -154.8(4) . . . . ?
C10 C2 C3 C4 -175.4(5) . . . . ?
C11 N2 C10 C2 173.4(4) . . . . ?
C11 N2 C13 C14 87.3(5) . . . . ?
C13 N2 C10 C2 51.3(5) . . . . ?
C13 N2 C11 C12 -69.9(5) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C15 C16 C24 N4 -64.5(5) . . . . ?
C15 C20 C21 N3 7.9(7) . . . . ?
C15 C20 C21 C22 -173.4(4) . . . . ?
C16 C15 C20 C19 1.7(7) . . . . ?
C16 C15 C20 C21 -179.8(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 C23 -178.8(5) . . . . ?
C17 C16 C24 N4 115.7(5) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
C18 C19 C20 C15 -2.3(7) . . . . ?
C18 C19 C20 C21 179.1(4) . . . . ?
C19 C20 C21 N3 -173.6(4) . . . . ?
C19 C20 C21 C22 5.1(7) . . . . ?
C20 C15 C16 C17 -0.4(7) . . . . ?
C20 C15 C16 C24 179.8(4) . . . . ?
C23 C18 C19 C20 -179.8(5) . . . . ?
C24 N4 C25 C26 -166.6(4) . . . . ?
C24 N4 C27 C28 87.2(5) . . . . ?
C24 C16 C17 C18 179.4(4) . . . . ?
C25 N4 C24 C16 -177.6(3) . . . . ?
C25 N4 C27 C28 -153.2(4) . . . . ?
C27 N4 C24 C16 -57.5(5) . . . . ?
C27 N4 C25 C26 72.1(5) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C29 C30 C38 N6 -64.5(6) . . . . ?
C29 C34 C35 N5 12.7(6) . . . . ?
C29 C34 C35 C36 -164.3(4) . . . . ?
C30 C29 C34 C33 -4.9(7) . . . . ?
C30 C29 C34 C35 170.9(4) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?
C30 C31 C32 C37 179.1(6) . . . . ?
C31 C30 C38 N6 117.6(5) . . . . ?
C31 C32 C33 C34 0.2(9) . . . . ?
C32 C33 C34 C29 2.6(8) . . . . ?
C32 C33 C34 C35 -173.4(5) . . . . ?
C33 C34 C35 N5 -171.6(4) . . . . ?
C33 C34 C35 C36 11.5(7) . . . . ?
C34 C29 C30 C31 4.5(7) . . . . ?
C34 C29 C30 C38 -173.4(4) . . . . ?
C37 C32 C33 C34 -179.7(6) . . . . ?
C38 N6 C39 C40 88.0(5) . . . . ?
C38 N6 C41 C42 -67.2(5) . . . . ?
C38 C30 C31 C32 176.2(5) . . . . ?
C39 N6 C38 C30 -60.6(5) . . . . ?
C39 N6 C41 C42 172.1(4) . . . . ?
C41 N6 C38 C30 179.7(4) . . . . ?
C41 N6 C39 C40 -152.9(4) . . . . ?
C43 C44 C45 C46 2.4(7) . . . . ?
C43 C44 C52 N8 40.5(6) . . . . ?
C43 C48 C49 N7 -4.9(6) . . . . ?
C43 C48 C49 C50 175.8(4) . . . . ?
C44 C43 C48 C47 0.4(6) . . . . ?
C44 C43 C48 C49 177.3(4) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C44 C45 C46 C51 -179.8(4) . . . . ?
C45 C44 C52 N8 -145.0(4) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C47 C48 C43 1.1(7) . . . . ?
C46 C47 C48 C49 -175.8(4) . . . . ?
C47 C48 C49 N7 172.0(4) . . . . ?
C47 C48 C49 C50 -7.4(6) . . . . ?
C48 C43 C44 C45 -2.1(6) . . . . ?
C48 C43 C44 C52 172.3(4) . . . . ?
C51 C46 C47 C48 178.1(4) . . . . ?
C52 N8 C53 C54 -170.4(4) . . . . ?
C52 N8 C55 C56 74.5(5) . . . . ?
C52 C44 C45 C46 -172.3(4) . . . . ?
C53 N8 C52 C44 51.9(5) . . . . ?
C53 N8 C55 C56 -164.5(4) . . . . ?
C55 N8 C52 C44 173.0(4) . . . . ?
C55 N8 C53 C54 69.0(5) . . . . ?
C57 C58 C59 C60 -0.7(10) . . . . ?
C57 C58 C66 N10 61.7(7) . . . . ?
C57 C62 C63 N9 -0.3(8) . . . . ?
C57 C62 C63 C64 -179.1(6) . . . . ?
C58 C57 C62 C61 1.2(8) . . . . ?
C58 C57 C62 C63 179.9(5) . . . . ?
C58 C59 C60 C61 0.9(12) . . . . ?
C58 C59 C60 C65 177.5(8) . . . . ?
C59 C58 C66 N10 -118.0(6) . . . . ?
C59 C60 C61 C62 0.0(11) . . . . ?
C60 C61 C62 C57 -1.0(10) . . . . ?
C60 C61 C62 C63 -179.8(6) . . . . ?
C61 C62 C63 N9 178.4(5) . . . . ?
C61 C62 C63 C64 -0.4(9) . . . . ?
C62 C57 C58 C59 -0.4(8) . . . . ?
C62 C57 C58 C66 179.8(5) . . . . ?
C65 C60 C61 C62 -176.6(8) . . . . ?
C66 N10 C67 C68 170.6(4) . . . . ?
C66 N10 C69 C70 -99.0(6) . . . . ?
C66 C58 C59 C60 179.1(7) . . . . ?
C67 N10 C66 C58 176.2(4) . . . . ?
C67 N10 C69 C70 141.5(6) . . . . ?
C69 N10 C66 C58 55.4(6) . . . . ?
C69 N10 C67 C68 -67.6(5) . . . . ?
C71 C72 C73 C74 0.1(7) . . . . ?
C71 C72 C80 N12 -59.4(5) . . . . ?
C71 C76 C77 N11 -31.2(7) . . . . ?
C71 C76 C77 C78 148.0(5) . . . . ?
C72 C71 C76 C75 5.3(7) . . . . ?
C72 C71 C76 C77 -171.9(4) . . . . ?
C72 C73 C74 C75 2.6(8) . . . . ?
C72 C73 C74 C79 -177.1(5) . . . . ?
C73 C72 C80 N12 122.0(5) . . . . ?
C73 C74 C75 C76 -1.4(8) . . . . ?
C74 C75 C76 C71 -2.6(7) . . . . ?
C74 C75 C76 C77 174.7(5) . . . . ?
C75 C76 C77 N11 151.6(5) . . . . ?
C75 C76 C77 C78 -29.2(7) . . . . ?
C76 C71 C72 C73 -4.1(7) . . . . ?
C76 C71 C72 C80 177.3(4) . . . . ?
C79 C74 C75 C76 178.4(5) . . . . ?
C80 N12 C81 C82 162.5(4) . . . . ?
C80 N12 C83 C84 -80.9(5) . . . . ?
C80 C72 C73 C74 178.6(5) . . . . ?
C81 N12 C80 C72 -65.2(5) . . . . ?
C81 N12 C83 C84 154.0(4) . . . . ?
C83 N12 C80 C72 169.7(4) . . . . ?
C83 N12 C81 C82 -72.6(5) . . . . ?
C85 C86 C87 C88 2.0(7) . . . . ?
C85 C86 C94 N14 -62.9(5) . . . . ?
C85 C90 C91 N13 -35.0(6) . . . . ?
C85 C90 C91 C92 147.9(5) . . . . ?
C86 C85 C90 C89 -3.4(6) . . . . ?
C86 C85 C90 C91 175.3(4) . . . . ?
C86 C87 C88 C89 -2.1(8) . . . . ?
C86 C87 C88 C93 177.1(5) . . . . ?
C87 C86 C94 N14 119.8(5) . . . . ?
C87 C88 C89 C90 -0.6(8) . . . . ?
C88 C89 C90 C85 3.3(7) . . . . ?
C88 C89 C90 C91 -175.4(5) . . . . ?
C89 C90 C91 N13 143.6(4) . . . . ?
C89 C90 C91 C92 -33.4(6) . . . . ?
C90 C85 C86 C87 0.8(7) . . . . ?
C90 C85 C86 C94 -176.6(4) . . . . ?
C93 C88 C89 C90 -179.8(5) . . . . ?
C94 N14 C95 C96 170.2(4) . . . . ?
C94 N14 C97 C98 65.8(6) . . . . ?
C94 C86 C87 C88 179.4(5) . . . . ?
C95 N14 C94 C86 -59.4(5) . . . . ?
C95 N14 C97 C98 -59.3(7) . . . . ?
C97 N14 C94 C86 174.7(4) . . . . ?
C97 N14 C95 C96 -65.6(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 8/11/13
_olex2_date_sample_submission    20/10/13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id C-1347
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1055095'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
# local name eb3246
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H144 N14 O44 Tb6 Zn2, 31 C H4 O'
_chemical_formula_sum            'C134 H268 N14 O75 Tb6 Zn2'
_chemical_formula_weight         4359.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H200 N10 O40 Tb6 Zn2'
_chemical_oxdiff_usercomment     '@ 120 K C-1324'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.1510(3)
_cell_length_b                   29.0764(3)
_cell_length_c                   32.1304(3)
_cell_angle_alpha                75.8497(8)
_cell_angle_beta                 88.0840(9)
_cell_angle_gamma                79.2672(10)
_cell_volume                     19713.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    70742
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      76.0000
_cell_measurement_theta_min      3.3000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.327
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8880
_exptl_crystal_size_max          0.4374
_exptl_crystal_size_mid          0.2182
_exptl_crystal_size_min          0.0689
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            328806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.427
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  -99.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega -122.00  -90.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00  -61.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  125.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -69.00   27.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   61.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   80.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   91.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega  117.00  151.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   66.00   95.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   95.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  105.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   31.00   60.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   74.00  107.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   58.00  102.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  121.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 17 omega   59.00  107.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  103.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega   75.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   96.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 21 omega   88.00  114.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  133.00  172.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 23 omega   50.00   76.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  121.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   62.00  114.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 26 omega   58.00   87.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 27 omega   86.00  112.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  151.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   79.00  121.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 30 omega   40.00   65.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   44.00   98.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 32 omega   96.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
 33 omega   96.00  122.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   33.00   75.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 35 omega   33.00  112.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 36 omega   56.00   88.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 37 omega   73.00  121.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 38 omega   63.00   90.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   43.00  108.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 40 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
 41 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 42 omega -117.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 43 omega   87.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega   85.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   53.0000  -46.5770 93

#__ type_ start__ end____ width___ exp.time_
 45 omega   83.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   84.00  163.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   58.0000 -103.4799 79

#__ type_ start__ end____ width___ exp.time_
 47 omega   66.00  178.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -120.0000 112
;
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0544081000
_diffrn_orient_matrix_UB_12      -0.0270474000
_diffrn_orient_matrix_UB_13      0.0054207000
_diffrn_orient_matrix_UB_21      0.0429531000
_diffrn_orient_matrix_UB_22      -0.0449276000
_diffrn_orient_matrix_UB_23      -0.0083001000
_diffrn_orient_matrix_UB_31      0.0143636000
_diffrn_orient_matrix_UB_32      -0.0184366000
_diffrn_orient_matrix_UB_33      0.0484477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                51679
_reflns_number_total             81683
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3143
_refine_ls_number_reflns         81683
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²+2.6753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          SQUEEZE

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 -0.008 0.006 9407 1922 ' '
_platon_squeeze_details          ' see _refine_special_details'






_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H44 of O44, H28 of O28, H27 of O27, H24 of O24, H23 of O23,
   H19 of O19, H18 of O18, H16 of O16, H14 of O14, H12 of O12, H10 of O10, H7
  of O7, H3 of O3, H53 of O53, H54 of O54, H57 of O57, H60 of O60, H62 of O62,
  H64 of O64, H66 of O66, H70 of O70, H73A of O73, H74 of O74, H78 of O78, H94
  of O94, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H202 of O202, H201 of O201, H68 of O68
2. Restrained distances
 O44-H44 = O94-H94
 0.84 with sigma of 0.01
 C179-C174 \\sim C109-C104
 with sigma of 0.02
 C155-C156 \\sim C153-C154
 with sigma of 0.02
 C156-O66 \\sim C42-O12
 with sigma of 0.02
 N1-H1 \\sim N3-H3A \\sim N9-H9 \\sim N11-H11 \\sim N13-H13
 with sigma of 0.02
 N61-H61A \\sim N63-H63 \\sim N53-H53C \\sim N55-H55 \\sim N51-H51
 with sigma of 0.02
 C65-C60 \\sim C9-C4
 with sigma of 0.02
 C68-C67 \\sim C12-C11
 with sigma of 0.02
 C142-C141 \\sim C126-C125
 with sigma of 0.02
3. Restrained planarity
 C173, C174, C175, C179
 with sigma of 0.1
 C171, C172, C173, C174, C175, C176, C179
 with sigma of 0.1
 C57, C62, C61, C60, C58, C65
 with sigma of 0.1
4. Rigid bond restraints
 O17, O18, N9, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O66) \\sim Ueq, Uanis(C156) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 O66, C155, C156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O71, N61, C171, C172, C173, C174, C175, C176, C177, C178, C179
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O62, C141, C142
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O59, C129, C130, C131, C132, C133, C134, C137, C138
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Secondary CH2 refined with riding coordinates:
 C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,H11J), C114(H11K,
 H11L), C124(H12I,H12J), C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P),
 C128(H12Q,H12R), C138(H13I,H13J), C139(H13K,H13L), C140(H14C,H14D), C141(H14E,
 H14F), C142(H14G,H14H), C152(H15G,H15H), C153(H15I,H15J), C154(H15K,H15L),
 C155(H15M,H15N), C156(H15O,H15P), C166(H16G,H16H), C167(H16I,H16J), C168(H16K,
 H16L), C169(H16M,H16N), C170(H17A,H17B), C180(H18A,H18B), C181(H18C,H18D),
 C182(H18E,H18F), C183(H18G,H18H), C184(H18I,H18J), C194(H19H,H19I), C195(H19J,
 H19K), C196(H19L,H19M), C197(H19N,H19O), C198(H19P,H19Q), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,
 H70B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B),
  C98(H98A,H98B)
7.b Me refined with riding coordinates:
 C137(H13F,H13G,H13H), C179(H17F,H17G,H17H), C65(H65A,H65B,H65C)
7.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C105(H105), C117(H117), C119(H119), C131(H131), C133(H133),
 C145(H145), C147(H147), C159(H159), C161(H161), C173(H173), C175(H175),
 C187(H187), C189(H189), C3(H3B), C5(H5), C17(H17), C19(H19A), C31(H31),
 C33(H33), C45(H45), C47(H47), C59(H59), C61(H61), C73(H73), C75(H75), C87(H87),
  C89(H89)
7.d Tetrahedral OH refined with riding coordinates:
 O53(H53), O54(H54), O57(H57), O60(H60), O62(H62), O64(H64), O66(H66),
 O70(H70), O73(H73A), O74(H74), O78(H78), O3(H3), O7(H7), O10(H10), O12(H12),
 O14(H14), O16(H16), O18(H18), O19(H19), O23(H23), O24(H24), O27(H27), O28(H28),
  O201(H201), O202(H202)
7.e Idealised Me refined as rotating group:
 C108(H10C,H10D,H10E), C109(H10F,H10G,H10H), C122(H12C,H12D,H12E), C123(H12F,
 H12G,H12H), C136(H13C,H13D,H13E), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F),
 C164(H16A,H16B,H16C), C165(H16D,H16E,H16F), C178(H17C,H17D,H17E), C192(H19B,
 H19C,H19D), C193(H19E,H19F,H19G), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C64(H64A,H64B,H64C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C201(H20A,H20B,H20C), C202(H20D,H20E,H20F)
7.f Idealised tetrahedral OH refined as rotating group:
 O68(H68)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.67924(2) 0.00222(2) 0.27726(2) 0.03292(8) Uani 1 1 d . . . . .
Tb2 Tb 0.60619(2) 0.09540(2) 0.14436(2) 0.03144(8) Uani 1 1 d . . . . .
Tb3 Tb 0.43543(2) 0.09337(2) 0.12476(2) 0.03287(8) Uani 1 1 d . . . . .
Tb4 Tb 0.47905(2) -0.04541(2) 0.19484(2) 0.03410(8) Uani 1 1 d . . . . .
Tb5 Tb 0.45941(2) 0.01472(2) 0.32255(2) 0.03259(8) Uani 1 1 d . . . . .
Tb6 Tb 0.54672(2) 0.16422(2) 0.27149(2) 0.03523(9) Uani 1 1 d . . . . .
Tb51 Tb -0.02591(2) 0.33309(2) 0.22718(2) 0.03383(8) Uani 1 1 d . . . . .
Tb52 Tb -0.17841(2) 0.48575(2) 0.22662(2) 0.03473(8) Uani 1 1 d . . . . .
Tb53 Tb 0.01281(2) 0.54830(2) 0.30489(2) 0.03644(9) Uani 1 1 d . . . . .
Tb54 Tb 0.07517(2) 0.41128(2) 0.37280(2) 0.03281(8) Uani 1 1 d . . . . .
Tb55 Tb -0.09137(2) 0.39505(2) 0.35662(2) 0.03273(8) Uani 1 1 d . . . . .
Tb56 Tb 0.03711(2) 0.49210(2) 0.17570(2) 0.03377(8) Uani 1 1 d . . . . .
Zn51 Zn 0.06556(4) 0.45221(4) 0.47598(3) 0.0399(2) Uani 1 1 d . . . . .
Zn52 Zn 0.13484(4) 0.37431(3) 0.27271(3) 0.03550(18) Uani 1 1 d . . . . .
O51 O -0.1168(2) 0.30998(18) 0.24072(15) 0.0426(11) Uani 1 1 d . . . . .
O52 O -0.2280(2) 0.41787(18) 0.25598(15) 0.0424(11) Uani 1 1 d . . . . .
O53 O -0.0604(2) 0.35187(18) 0.15313(15) 0.0468(12) Uani 1 1 d . . . . .
H53 H -0.0851 0.3782 0.1458 0.056 Uiso 1 1 calc R . . . .
O54 O 0.0720(2) 0.30468(17) 0.20651(16) 0.0456(11) Uani 1 1 d . . . . .
H54 H 0.1010 0.3199 0.2053 0.055 Uiso 1 1 calc R . . . .
O55 O -0.1819(2) 0.56222(16) 0.18398(15) 0.0407(10) Uani 1 1 d . . . . .
O56 O -0.0195(2) 0.57328(17) 0.15906(15) 0.0419(10) Uani 1 1 d . . . . .
O57 O -0.2075(2) 0.46673(18) 0.16231(15) 0.0449(11) Uani 1 1 d . . . . .
H57 H -0.1825 0.4515 0.1480 0.054 Uiso 1 1 calc R . . . .
O58 O -0.2464(2) 0.5114(2) 0.27933(16) 0.0483(12) Uani 1 1 d . . . . .
O59 O -0.0671(2) 0.59469(17) 0.33075(16) 0.0462(12) Uani 1 1 d . U . . .
O60 O -0.2081(2) 0.54135(19) 0.34405(16) 0.0474(12) Uani 1 1 d . . . . .
H60 H -0.2178 0.5368 0.3205 0.057 Uiso 1 1 calc R . . . .
O61 O 0.1055(2) 0.55525(19) 0.26647(16) 0.0471(12) Uani 1 1 d . . . . .
O62 O -0.0313(3) 0.59975(17) 0.23661(15) 0.0482(12) Uani 1 1 d . U . . .
H62 H -0.0234 0.5892 0.2145 0.058 Uiso 1 1 calc R . . . .
O63 O 0.1447(2) 0.36275(16) 0.33740(13) 0.0362(10) Uani 1 1 d . . . . .
O64 O 0.0357(2) 0.31282(18) 0.43788(14) 0.0430(11) Uani 1 1 d . . . . .
H64 H 0.0036 0.3315 0.4268 0.052 Uiso 1 1 calc R . . . .
O65 O 0.1523(2) 0.34903(17) 0.21911(15) 0.0416(11) Uani 1 1 d . . . . .
O66 O 0.3143(8) 0.4172(9) 0.1843(6) 0.328(13) Uani 1 1 d D U . . .
H66 H 0.3216 0.4378 0.1624 0.393 Uiso 1 1 calc R . . . .
O67 O 0.1107(2) 0.40911(18) 0.43988(14) 0.0398(10) Uani 1 1 d . . . . .
O68 O 0.1876(3) 0.4825(2) 0.33594(17) 0.0562(14) Uani 1 1 d . . . . .
H68 H 0.1594 0.4895 0.3174 0.084 Uiso 1 1 calc GR . . . .
O69 O -0.0219(2) 0.44268(18) 0.48039(14) 0.0411(10) Uani 1 1 d . . . . .
O70 O 0.0973(2) 0.48472(19) 0.51891(14) 0.0427(11) Uani 1 1 d . . . . .
H70 H 0.0717 0.5101 0.5184 0.051 Uiso 1 1 calc R . . . .
O71 O -0.0661(2) 0.31288(16) 0.37591(14) 0.0405(10) Uani 1 1 d . U . . .
O72 O 0.0051(2) 0.26162(17) 0.28507(15) 0.0446(11) Uani 1 1 d . . . . .
O73 O -0.1893(2) 0.38264(18) 0.33704(15) 0.0422(11) Uani 1 1 d . . . . .
H73A H -0.2043 0.3942 0.3122 0.051 Uiso 1 1 calc R . . . .
O74 O -0.1538(2) 0.45667(18) 0.38465(15) 0.0443(11) Uani 1 1 d . . . . .
H74 H -0.1717 0.4796 0.3653 0.053 Uiso 1 1 calc R . . . .
O75 O -0.0064(2) 0.49775(17) 0.11032(14) 0.0398(10) Uani 1 1 d . . . . .
O76 O -0.1321(3) 0.43093(19) 0.11106(15) 0.0489(12) Uani 1 1 d . . . . .
O77 O 0.1123(2) 0.42744(18) 0.15894(15) 0.0437(11) Uani 1 1 d . . . . .
O78 O 0.1037(2) 0.53717(18) 0.19435(14) 0.0428(11) Uani 1 1 d . . . . .
H78 H 0.1123 0.5376 0.2195 0.051 Uiso 1 1 calc R . . . .
O79 O -0.0744(2) 0.48378(15) 0.19269(14) 0.0380(10) Uani 1 1 d . . . . .
O80 O -0.1046(2) 0.41352(15) 0.21313(13) 0.0337(9) Uani 1 1 d . . . . .
O81 O -0.0069(2) 0.41597(15) 0.19540(13) 0.0352(9) Uani 1 1 d . . . . .
O82 O -0.1231(2) 0.53090(16) 0.26097(14) 0.0386(10) Uani 1 1 d . . . . .
O83 O -0.1204(2) 0.45434(15) 0.29329(13) 0.0345(9) Uani 1 1 d . . . . .
O84 O -0.0635(2) 0.49644(17) 0.31981(14) 0.0380(10) Uani 1 1 d . . . . .
O85 O 0.0496(2) 0.35254(15) 0.27513(12) 0.0332(9) Uani 1 1 d . . . . .
O86 O -0.0485(2) 0.36019(15) 0.29173(13) 0.0333(9) Uani 1 1 d . . . . .
O87 O 0.0115(2) 0.38807(16) 0.32829(13) 0.0353(9) Uani 1 1 d . . . . .
O88 O 0.0190(2) 0.50244(15) 0.24845(13) 0.0328(9) Uani 1 1 d . . . . .
O89 O 0.0914(2) 0.44090(16) 0.24443(13) 0.0353(9) Uani 1 1 d . . . . .
O90 O 0.0784(2) 0.46602(16) 0.30575(13) 0.0346(9) Uani 1 1 d . . . . .
O91 O 0.0319(2) 0.48893(16) 0.37927(14) 0.0384(10) Uani 1 1 d . . . . .
O92 O 0.0698(2) 0.51325(18) 0.43271(15) 0.0440(11) Uani 1 1 d . . . . .
O93 O 0.0697(3) 0.55533(19) 0.36490(15) 0.0489(12) Uani 1 1 d . . . . .
O94 O -0.0197(2) 0.40019(16) 0.40533(12) 0.0341(9) Uani 1 1 d D . . . .
H94 H -0.033(3) 0.414(2) 0.4247(16) 0.041 Uiso 1 1 d DR . . . .
N51 N -0.2091(3) 0.3760(2) 0.24355(19) 0.0437(13) Uani 1 1 d D . . . .
H51 H -0.170(2) 0.360(3) 0.234(2) 0.052 Uiso 1 1 d DR . . . .
N52 N -0.0189(3) 0.2577(2) 0.19333(18) 0.0441(14) Uani 1 1 d . . . . .
N53 N -0.0797(3) 0.5784(2) 0.14995(18) 0.0393(12) Uani 1 1 d D . . . .
H53C H -0.107(3) 0.560(3) 0.169(2) 0.047 Uiso 1 1 d DR . . . .
N54 N -0.2956(3) 0.5231(2) 0.2000(2) 0.0460(14) Uani 1 1 d . . . . .
N55 N -0.1751(3) 0.5765(2) 0.33683(18) 0.0433(13) Uani 1 1 d D . . . .
H55 H -0.1303(19) 0.575(3) 0.334(3) 0.052 Uiso 1 1 d DR . . . .
N56 N 0.0386(3) 0.6365(2) 0.2867(2) 0.0525(16) Uani 1 1 d . . . . .
N57 N 0.0863(3) 0.3237(2) 0.41252(17) 0.0387(12) Uani 1 1 d . . . . .
N58 N 0.2319(3) 0.3784(2) 0.26468(18) 0.0435(13) Uani 1 1 d . . . . .
N59 N 0.1760(3) 0.4447(2) 0.36939(19) 0.0415(13) Uani 1 1 d . . . . .
N60 N 0.0804(3) 0.3907(2) 0.53138(19) 0.0448(14) Uani 1 1 d . . . . .
N61 N -0.0201(3) 0.2608(2) 0.32392(18) 0.0466(14) Uani 1 1 d D U . . .
H61A H -0.040(3) 0.288(2) 0.336(2) 0.056 Uiso 1 1 d DR . . . .
N62 N -0.1576(3) 0.3618(2) 0.42410(19) 0.0457(14) Uani 1 1 d . . . . .
N63 N -0.0970(3) 0.4635(2) 0.09503(18) 0.0410(13) Uani 1 1 d D . . . .
H63 H -0.058(2) 0.469(3) 0.106(2) 0.049 Uiso 1 1 d DR . . . .
N64 N 0.1116(3) 0.5191(2) 0.11390(19) 0.0432(13) Uani 1 1 d . . . . .
C101 C -0.1538(4) 0.2889(3) 0.2229(2) 0.0451(17) Uani 1 1 d . . . . .
C102 C -0.1284(4) 0.2467(3) 0.2092(2) 0.0484(18) Uani 1 1 d . . . . .
C103 C -0.1656(4) 0.2240(3) 0.1901(2) 0.0518(19) Uani 1 1 d . . . . .
H103 H -0.1479 0.1963 0.1803 0.062 Uiso 1 1 calc R . . . .
C104 C -0.2274(5) 0.2413(3) 0.1853(3) 0.060(2) Uani 1 1 d D . . . .
C105 C -0.2521(4) 0.2827(3) 0.1988(2) 0.0507(18) Uani 1 1 d . . . . .
H105 H -0.2948 0.2952 0.1950 0.061 Uiso 1 1 calc R . . . .
C106 C -0.2152(4) 0.3067(3) 0.2179(2) 0.0503(18) Uani 1 1 d . . . . .
C107 C -0.2445(3) 0.3509(3) 0.2306(2) 0.0442(16) Uani 1 1 d . . . . .
C108 C -0.3124(3) 0.3688(3) 0.2297(3) 0.0545(19) Uani 1 1 d . . . . .
H10C H -0.3226 0.3892 0.2501 0.082 Uiso 1 1 calc GR . . . .
H10D H -0.3337 0.3413 0.2377 0.082 Uiso 1 1 calc GR . . . .
H10E H -0.3254 0.3878 0.2007 0.082 Uiso 1 1 calc GR . . . .
C109 C -0.2685(5) 0.2159(4) 0.1654(3) 0.073(3) Uani 1 1 d D . . . .
H10F H -0.2756 0.2322 0.1350 0.110 Uiso 1 1 calc GR . . . .
H10G H -0.3079 0.2169 0.1803 0.110 Uiso 1 1 calc GR . . . .
H10H H -0.2486 0.1823 0.1681 0.110 Uiso 1 1 calc GR . . . .
C110 C -0.0597(4) 0.2253(2) 0.2160(2) 0.0515(19) Uani 1 1 d . . . . .
H11C H -0.0501 0.2169 0.2471 0.062 Uiso 1 1 calc R . . . .
H11D H -0.0510 0.1950 0.2062 0.062 Uiso 1 1 calc R . . . .
C111 C -0.0320(4) 0.2719(3) 0.1461(2) 0.0452(17) Uani 1 1 d . . . . .
H11E H 0.0067 0.2762 0.1305 0.054 Uiso 1 1 calc R . . . .
H11F H -0.0475 0.2457 0.1376 0.054 Uiso 1 1 calc R . . . .
C112 C -0.0782(4) 0.3176(3) 0.1333(2) 0.0470(17) Uani 1 1 d . . . . .
H11G H -0.0794 0.3298 0.1017 0.056 Uiso 1 1 calc R . . . .
H11H H -0.1196 0.3117 0.1429 0.056 Uiso 1 1 calc R . . . .
C113 C 0.0440(4) 0.2308(3) 0.2015(2) 0.0515(19) Uani 1 1 d . . . . .
H11I H 0.0516 0.2058 0.1849 0.062 Uiso 1 1 calc R . . . .
H11J H 0.0492 0.2144 0.2323 0.062 Uiso 1 1 calc R . . . .
C114 C 0.0910(4) 0.2642(3) 0.1890(3) 0.055(2) Uani 1 1 d . . . . .
H11K H 0.1322 0.2469 0.2004 0.067 Uiso 1 1 calc R . . . .
H11L H 0.0934 0.2747 0.1573 0.067 Uiso 1 1 calc R . . . .
C115 C -0.2088(3) 0.5869(2) 0.1473(2) 0.0400(15) Uani 1 1 d . . . . .
C116 C -0.2731(4) 0.5950(3) 0.1433(2) 0.0460(17) Uani 1 1 d . . . . .
C117 C -0.3017(4) 0.6195(3) 0.1050(3) 0.056(2) Uani 1 1 d . . . . .
H117 H -0.3452 0.6240 0.1028 0.068 Uiso 1 1 calc R . . . .
C118 C -0.2679(4) 0.6383(3) 0.0689(3) 0.061(2) Uani 1 1 d . . . . .
C119 C -0.2057(4) 0.6324(3) 0.0737(2) 0.0533(19) Uani 1 1 d . . . . .
H119 H -0.1825 0.6454 0.0498 0.064 Uiso 1 1 calc R . . . .
C120 C -0.1748(4) 0.6080(3) 0.1124(2) 0.0457(16) Uani 1 1 d . . . . .
C121 C -0.1087(4) 0.6072(2) 0.1161(2) 0.0419(16) Uani 1 1 d . . . . .
C122 C -0.0749(4) 0.6391(3) 0.0838(2) 0.0518(19) Uani 1 1 d . . . . .
H12C H -0.0332 0.6365 0.0945 0.078 Uiso 1 1 calc GR . . . .
H12D H -0.0966 0.6726 0.0791 0.078 Uiso 1 1 calc GR . . . .
H12E H -0.0729 0.6291 0.0567 0.078 Uiso 1 1 calc GR . . . .
C123 C -0.2995(5) 0.6642(4) 0.0267(3) 0.089(4) Uani 1 1 d . . . . .
H12F H -0.3440 0.6657 0.0297 0.133 Uiso 1 1 calc GR . . . .
H12G H -0.2844 0.6468 0.0048 0.133 Uiso 1 1 calc GR . . . .
H12H H -0.2908 0.6971 0.0181 0.133 Uiso 1 1 calc GR . . . .
C124 C -0.3085(3) 0.5767(3) 0.1826(2) 0.0452(16) Uani 1 1 d . . . . .
H12I H -0.2993 0.5921 0.2053 0.054 Uiso 1 1 calc R . . . .
H12J H -0.3530 0.5871 0.1757 0.054 Uiso 1 1 calc R . . . .
C125 C -0.3130(3) 0.4989(3) 0.1676(2) 0.0489(17) Uani 1 1 d D . . . .
H12K H -0.3492 0.5195 0.1509 0.059 Uiso 1 1 calc R . . . .
H12L H -0.3250 0.4680 0.1826 0.059 Uiso 1 1 calc R . . . .
C126 C -0.2615(4) 0.4893(3) 0.1372(2) 0.0517(18) Uani 1 1 d D . . . .
H12M H -0.2716 0.4679 0.1197 0.062 Uiso 1 1 calc R . . . .
H12N H -0.2550 0.5200 0.1175 0.062 Uiso 1 1 calc R . . . .
C127 C -0.3332(4) 0.5107(3) 0.2390(2) 0.0527(19) Uani 1 1 d . . . . .
H12O H -0.3310 0.4753 0.2476 0.063 Uiso 1 1 calc R . . . .
H12P H -0.3766 0.5261 0.2323 0.063 Uiso 1 1 calc R . . . .
C128 C -0.3111(3) 0.5271(3) 0.2756(3) 0.056(2) Uani 1 1 d . . . . .
H12Q H -0.3214 0.5627 0.2700 0.067 Uiso 1 1 calc R . . . .
H12R H -0.3311 0.5131 0.3025 0.067 Uiso 1 1 calc R . . . .
C129 C -0.0926(4) 0.6401(3) 0.3263(3) 0.0533(18) Uani 1 1 d . U . . .
C130 C -0.0536(5) 0.6754(3) 0.3221(4) 0.077(3) Uani 1 1 d . U . . .
C131 C -0.0802(6) 0.7233(4) 0.3167(6) 0.128(6) Uani 1 1 d . U . . .
H131 H -0.0542 0.7459 0.3165 0.154 Uiso 1 1 calc R . . . .
C132 C -0.1466(6) 0.7412(4) 0.3113(6) 0.111(5) Uani 1 1 d . U . . .
C133 C -0.1829(6) 0.7055(4) 0.3182(5) 0.118(5) Uani 1 1 d . U . . .
H133 H -0.2264 0.7147 0.3183 0.142 Uiso 1 1 calc R . . . .
C134 C -0.1566(4) 0.6560(3) 0.3250(4) 0.069(2) Uani 1 1 d . U . . .
C135 C -0.1978(4) 0.6212(3) 0.3315(3) 0.063(2) Uani 1 1 d . . . . .
C136 C -0.2670(5) 0.6374(4) 0.3275(5) 0.107(5) Uani 1 1 d . . . . .
H13C H -0.2854 0.6128 0.3191 0.160 Uiso 1 1 calc GR . . . .
H13D H -0.2768 0.6680 0.3058 0.160 Uiso 1 1 calc GR . . . .
H13E H -0.2836 0.6419 0.3552 0.160 Uiso 1 1 calc GR . . . .
C137 C -0.1757(8) 0.7959(5) 0.3010(8) 0.210(11) Uani 1 1 d . U . . .
H13F H -0.1430 0.8150 0.2973 0.314 Uiso 1 1 calc R . . . .
H13G H -0.2003 0.8044 0.2745 0.314 Uiso 1 1 calc R . . . .
H13H H -0.2021 0.8026 0.3247 0.314 Uiso 1 1 calc R . . . .
C138 C 0.0144(4) 0.6619(3) 0.3210(3) 0.066(2) Uani 1 1 d . U . . .
H13I H 0.0291 0.6407 0.3492 0.079 Uiso 1 1 calc R . . . .
H13J H 0.0321 0.6915 0.3168 0.079 Uiso 1 1 calc R . . . .
C139 C 0.1058(4) 0.6286(3) 0.2887(3) 0.058(2) Uani 1 1 d . . . . .
H13K H 0.1195 0.6154 0.3190 0.070 Uiso 1 1 calc R . . . .
H13L H 0.1193 0.6600 0.2783 0.070 Uiso 1 1 calc R . . . .
C140 C 0.1363(4) 0.5942(3) 0.2620(3) 0.062(2) Uani 1 1 d . . . . .
H14C H 0.1359 0.6117 0.2314 0.074 Uiso 1 1 calc R . . . .
H14D H 0.1796 0.5819 0.2714 0.074 Uiso 1 1 calc R . . . .
C141 C 0.0182(5) 0.6646(3) 0.2438(3) 0.076(3) Uani 1 1 d D U . . .
H14E H 0.0533 0.6618 0.2241 0.091 Uiso 1 1 calc R . . . .
H14F H 0.0067 0.6990 0.2445 0.091 Uiso 1 1 calc R . . . .
C142 C -0.0344(7) 0.6504(4) 0.2258(4) 0.103(4) Uani 1 1 d D U . . .
H14G H -0.0731 0.6659 0.2369 0.124 Uiso 1 1 calc R . . . .
H14H H -0.0351 0.6622 0.1942 0.124 Uiso 1 1 calc R . . . .
C143 C 0.1938(3) 0.3296(3) 0.35592(19) 0.0398(15) Uani 1 1 d . . . . .
C144 C 0.2523(4) 0.3339(3) 0.3407(2) 0.0505(18) Uani 1 1 d . . . . .
C145 C 0.3020(4) 0.2984(3) 0.3595(2) 0.056(2) Uani 1 1 d . . . . .
H145 H 0.3421 0.3018 0.3493 0.068 Uiso 1 1 calc R . . . .
C146 C 0.2957(4) 0.2587(4) 0.3921(3) 0.064(3) Uani 1 1 d . . . . .
C147 C 0.2378(4) 0.2555(3) 0.4072(2) 0.0511(19) Uani 1 1 d . . . . .
H147 H 0.2325 0.2286 0.4297 0.061 Uiso 1 1 calc R . . . .
C148 C 0.1856(3) 0.2907(3) 0.3907(2) 0.0440(16) Uani 1 1 d . . . . .
C149 C 0.1248(3) 0.2848(3) 0.4112(2) 0.0436(16) Uani 1 1 d . . . . .
C150 C 0.1107(4) 0.2353(3) 0.4325(3) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.1196 0.2278 0.4633 0.088 Uiso 1 1 calc GR . . . .
H15B H 0.1363 0.2110 0.4198 0.088 Uiso 1 1 calc GR . . . .
H15C H 0.0673 0.2351 0.4280 0.088 Uiso 1 1 calc GR . . . .
C151 C 0.3500(5) 0.2204(4) 0.4106(3) 0.082(3) Uani 1 1 d . . . . .
H15D H 0.3644 0.2012 0.3898 0.123 Uiso 1 1 calc GR . . . .
H15E H 0.3379 0.1992 0.4370 0.123 Uiso 1 1 calc GR . . . .
H15F H 0.3832 0.2357 0.4172 0.123 Uiso 1 1 calc GR . . . .
C152 C 0.2626(3) 0.3761(3) 0.3064(2) 0.0473(17) Uani 1 1 d . . . . .
H15G H 0.3073 0.3743 0.3018 0.057 Uiso 1 1 calc R . . . .
H15H H 0.2465 0.4060 0.3158 0.057 Uiso 1 1 calc R . . . .
C153 C 0.2560(4) 0.3355(3) 0.2486(2) 0.055(2) Uani 1 1 d D . . . .
H15I H 0.2565 0.3060 0.2720 0.065 Uiso 1 1 calc R . . . .
H15J H 0.2987 0.3363 0.2388 0.065 Uiso 1 1 calc R . . . .
C154 C 0.2158(3) 0.3339(3) 0.2112(2) 0.0481(18) Uani 1 1 d D . . . .
H15K H 0.2278 0.3552 0.1845 0.058 Uiso 1 1 calc R . . . .
H15L H 0.2226 0.3006 0.2073 0.058 Uiso 1 1 calc R . . . .
C155 C 0.2362(5) 0.4253(4) 0.2334(3) 0.073(3) Uani 1 1 d D U . . .
H15M H 0.2099 0.4509 0.2446 0.088 Uiso 1 1 calc R . . . .
H15N H 0.2165 0.4247 0.2064 0.088 Uiso 1 1 calc R . . . .
C156 C 0.2960(8) 0.4419(8) 0.2213(6) 0.192(9) Uani 1 1 d D U . . .
H15O H 0.3263 0.4302 0.2453 0.230 Uiso 1 1 calc R . . . .
H15P H 0.2904 0.4774 0.2115 0.230 Uiso 1 1 calc R . . . .
C157 C 0.1631(3) 0.3814(3) 0.4557(2) 0.0423(15) Uani 1 1 d . . . . .
C158 C 0.1651(4) 0.3473(3) 0.4953(2) 0.0489(18) Uani 1 1 d . . . . .
C159 C 0.2195(4) 0.3167(3) 0.5101(3) 0.055(2) Uani 1 1 d . . . . .
H159 H 0.2195 0.2931 0.5364 0.066 Uiso 1 1 calc R . . . .
C160 C 0.2736(4) 0.3189(3) 0.4882(2) 0.060(2) Uani 1 1 d . . . . .
C161 C 0.2734(4) 0.3544(4) 0.4503(3) 0.060(2) Uani 1 1 d . . . . .
H161 H 0.3106 0.3567 0.4350 0.072 Uiso 1 1 calc R . . . .
C162 C 0.2187(3) 0.3874(3) 0.4340(2) 0.0500(18) Uani 1 1 d . . . . .
C163 C 0.2237(4) 0.4279(3) 0.3956(2) 0.0515(18) Uani 1 1 d . . . . .
C164 C 0.2810(4) 0.4483(4) 0.3880(3) 0.078(3) Uani 1 1 d . . . . .
H16A H 0.3061 0.4343 0.3669 0.117 Uiso 1 1 calc GR . . . .
H16B H 0.3041 0.4407 0.4151 0.117 Uiso 1 1 calc GR . . . .
H16C H 0.2704 0.4834 0.3771 0.117 Uiso 1 1 calc GR . . . .
C165 C 0.3319(4) 0.2834(4) 0.5047(3) 0.084(3) Uani 1 1 d . . . . .
H16D H 0.3444 0.2885 0.5320 0.125 Uiso 1 1 calc GR . . . .
H16E H 0.3646 0.2884 0.4838 0.125 Uiso 1 1 calc GR . . . .
H16F H 0.3243 0.2504 0.5092 0.125 Uiso 1 1 calc GR . . . .
C166 C 0.1064(4) 0.3450(3) 0.5196(2) 0.0487(18) Uani 1 1 d . . . . .
H16G H 0.0760 0.3371 0.5018 0.058 Uiso 1 1 calc R . . . .
H16H H 0.1141 0.3186 0.5460 0.058 Uiso 1 1 calc R . . . .
C167 C 0.0192(3) 0.3897(3) 0.5489(2) 0.0460(17) Uani 1 1 d . . . . .
H16I H 0.0094 0.4136 0.5666 0.055 Uiso 1 1 calc R . . . .
H16J H 0.0180 0.3573 0.5678 0.055 Uiso 1 1 calc R . . . .
C168 C -0.0293(3) 0.4012(3) 0.5127(2) 0.0445(16) Uani 1 1 d . . . . .
H16K H -0.0258 0.3733 0.4997 0.053 Uiso 1 1 calc R . . . .
H16L H -0.0709 0.4066 0.5249 0.053 Uiso 1 1 calc R . . . .
C169 C 0.1213(4) 0.4032(3) 0.5606(2) 0.0499(18) Uani 1 1 d . . . . .
H16M H 0.1643 0.3963 0.5512 0.060 Uiso 1 1 calc R . . . .
H16N H 0.1185 0.3829 0.5900 0.060 Uiso 1 1 calc R . . . .
C170 C 0.1043(4) 0.4558(3) 0.5614(2) 0.0490(18) Uani 1 1 d . . . . .
H17A H 0.0654 0.4613 0.5770 0.059 Uiso 1 1 calc R . . . .
H17B H 0.1369 0.4648 0.5765 0.059 Uiso 1 1 calc R . . . .
C171 C -0.0728(4) 0.2729(3) 0.4031(2) 0.0487(17) Uani 1 1 d . U . . .
C172 C -0.1027(4) 0.2740(3) 0.4423(2) 0.056(2) Uani 1 1 d . U . . .
C173 C -0.1133(5) 0.2320(4) 0.4703(3) 0.087(4) Uani 1 1 d . U . . .
H173 H -0.1343 0.2339 0.4962 0.104 Uiso 1 1 calc R . . . .
C174 C -0.0942(7) 0.1871(4) 0.4616(3) 0.131(6) Uani 1 1 d D U . . .
C175 C -0.0619(6) 0.1847(4) 0.4245(3) 0.098(4) Uani 1 1 d . U . . .
H175 H -0.0459 0.1540 0.4192 0.117 Uiso 1 1 calc R . . . .
C176 C -0.0524(5) 0.2264(3) 0.3945(3) 0.063(2) Uani 1 1 d . U . . .
C177 C -0.0238(5) 0.2219(3) 0.3530(3) 0.061(2) Uani 1 1 d . U . . .
C178 C -0.0007(6) 0.1736(3) 0.3443(3) 0.092(4) Uani 1 1 d . U . . .
H17C H -0.0342 0.1552 0.3480 0.139 Uiso 1 1 calc GR . . . .
H17D H 0.0329 0.1561 0.3644 0.139 Uiso 1 1 calc GR . . . .
H17E H 0.0143 0.1777 0.3148 0.139 Uiso 1 1 calc GR . . . .
C179 C -0.1090(10) 0.1416(5) 0.4924(5) 0.258(15) Uani 1 1 d D U . . .
H17F H -0.1320 0.1503 0.5168 0.387 Uiso 1 1 calc R . . . .
H17G H -0.1338 0.1260 0.4774 0.387 Uiso 1 1 calc R . . . .
H17H H -0.0707 0.1193 0.5028 0.387 Uiso 1 1 calc R . . . .
C180 C -0.1215(4) 0.3205(3) 0.4554(2) 0.0516(18) Uani 1 1 d . . . . .
H18A H -0.1459 0.3141 0.4819 0.062 Uiso 1 1 calc R . . . .
H18B H -0.0838 0.3306 0.4629 0.062 Uiso 1 1 calc R . . . .
C181 C -0.2119(4) 0.3466(4) 0.4093(3) 0.065(2) Uani 1 1 d . . . . .
H18C H -0.2446 0.3482 0.4310 0.079 Uiso 1 1 calc R . . . .
H18D H -0.2003 0.3127 0.4074 0.079 Uiso 1 1 calc R . . . .
C182 C -0.2369(3) 0.3770(3) 0.3668(3) 0.056(2) Uani 1 1 d . . . . .
H18E H -0.2673 0.3614 0.3561 0.067 Uiso 1 1 calc R . . . .
H18F H -0.2581 0.4090 0.3700 0.067 Uiso 1 1 calc R . . . .
C183 C -0.1737(5) 0.4014(3) 0.4474(3) 0.065(2) Uani 1 1 d . . . . .
H18G H -0.2067 0.3937 0.4680 0.078 Uiso 1 1 calc R . . . .
H18H H -0.1372 0.4020 0.4641 0.078 Uiso 1 1 calc R . . . .
C184 C -0.1934(5) 0.4479(3) 0.4205(3) 0.066(3) Uani 1 1 d . . . . .
H18I H -0.1936 0.4725 0.4371 0.080 Uiso 1 1 calc R . . . .
H18J H -0.2358 0.4507 0.4102 0.080 Uiso 1 1 calc R . . . .
C185 C -0.0114(3) 0.5257(2) 0.0712(2) 0.0366(14) Uani 1 1 d . . . . .
C186 C 0.0306(3) 0.5554(2) 0.0548(2) 0.0384(14) Uani 1 1 d . . . . .
C187 C 0.0250(3) 0.5826(2) 0.0121(2) 0.0414(15) Uani 1 1 d . . . . .
H187 H 0.0558 0.6008 0.0008 0.050 Uiso 1 1 calc R . . . .
C188 C -0.0235(4) 0.5839(3) -0.0140(2) 0.0465(17) Uani 1 1 d . . . . .
C189 C -0.0671(3) 0.5563(3) 0.0026(2) 0.0412(15) Uani 1 1 d . . . . .
H189 H -0.1015 0.5576 -0.0147 0.049 Uiso 1 1 calc R . . . .
C190 C -0.0621(3) 0.5268(2) 0.0441(2) 0.0378(14) Uani 1 1 d . . . . .
C191 C -0.1072(3) 0.4958(2) 0.0581(2) 0.0399(15) Uani 1 1 d . . . . .
C192 C -0.1628(4) 0.4985(3) 0.0326(2) 0.057(2) Uani 1 1 d . . . . .
H19B H -0.1512 0.4841 0.0082 0.086 Uiso 1 1 calc GR . . . .
H19C H -0.1824 0.5324 0.0219 0.086 Uiso 1 1 calc GR . . . .
H19D H -0.1917 0.4809 0.0507 0.086 Uiso 1 1 calc GR . . . .
C193 C -0.0285(4) 0.6148(3) -0.0604(2) 0.0526(19) Uani 1 1 d . . . . .
H19E H -0.0291 0.6486 -0.0603 0.079 Uiso 1 1 calc GR . . . .
H19F H -0.0665 0.6123 -0.0737 0.079 Uiso 1 1 calc GR . . . .
H19G H 0.0068 0.6034 -0.0767 0.079 Uiso 1 1 calc GR . . . .
C194 C 0.0822(3) 0.5622(3) 0.0819(2) 0.0454(16) Uani 1 1 d . . . . .
H19H H 0.1142 0.5742 0.0623 0.054 Uiso 1 1 calc R . . . .
H19I H 0.0653 0.5875 0.0970 0.054 Uiso 1 1 calc R . . . .
C195 C 0.1334(4) 0.4796(3) 0.0922(2) 0.0455(17) Uani 1 1 d . . . . .
H19J H 0.1676 0.4878 0.0729 0.055 Uiso 1 1 calc R . . . .
H19K H 0.0996 0.4761 0.0745 0.055 Uiso 1 1 calc R . . . .
C196 C 0.1550(3) 0.4321(3) 0.1247(2) 0.0421(15) Uani 1 1 d . . . . .
H19L H 0.1577 0.4049 0.1109 0.051 Uiso 1 1 calc R . . . .
H19M H 0.1963 0.4316 0.1359 0.051 Uiso 1 1 calc R . . . .
C197 C 0.1653(3) 0.5301(3) 0.1332(2) 0.0469(17) Uani 1 1 d . . . . .
H19N H 0.1892 0.5481 0.1104 0.056 Uiso 1 1 calc R . . . .
H19O H 0.1923 0.4997 0.1478 0.056 Uiso 1 1 calc R . . . .
C198 C 0.1437(4) 0.5605(3) 0.1657(2) 0.0511(18) Uani 1 1 d . . . . .
H19P H 0.1795 0.5641 0.1815 0.061 Uiso 1 1 calc R . . . .
H19Q H 0.1224 0.5931 0.1506 0.061 Uiso 1 1 calc R . . . .
C901 C -0.0624(3) 0.4374(2) 0.20066(18) 0.0289(12) Uani 1 1 d . . . . .
C902 C -0.1005(3) 0.4953(2) 0.2913(2) 0.0340(13) Uani 1 1 d . . . . .
C903 C 0.0048(3) 0.3673(2) 0.2989(2) 0.0350(13) Uani 1 1 d . . . . .
C904 C 0.0632(3) 0.4681(2) 0.26680(19) 0.0320(12) Uani 1 1 d . . . . .
C905 C 0.0572(3) 0.5187(3) 0.3931(2) 0.0433(16) Uani 1 1 d . . . . .
Zn1 Zn 0.43990(4) 0.05187(3) 0.02222(3) 0.0394(2) Uani 1 1 d . . . . .
Zn2 Zn 0.37984(4) 0.13655(3) 0.22280(3) 0.03768(19) Uani 1 1 d . . . . .
O1 O 0.6723(2) -0.07177(16) 0.32039(14) 0.0394(10) Uani 1 1 d . . . . .
O2 O 0.5057(2) -0.06952(18) 0.34061(14) 0.0410(10) Uani 1 1 d . . . . .
O3 O 0.7094(2) 0.02003(18) 0.34209(15) 0.0438(11) Uani 1 1 d . . . . .
H3 H 0.6838 0.0352 0.3562 0.053 Uiso 1 1 calc R . . . .
O4 O 0.7452(2) -0.0311(2) 0.22740(16) 0.0489(13) Uani 1 1 d . . . . .
O5 O 0.5926(2) 0.17718(16) 0.12436(13) 0.0389(10) Uani 1 1 d . . . . .
O6 O 0.5285(3) 0.23505(17) 0.21257(15) 0.0497(13) Uani 1 1 d . . . . .
O7 O 0.7072(2) 0.09864(17) 0.16598(14) 0.0386(10) Uani 1 1 d . . . . .
H7 H 0.7211 0.0943 0.1909 0.046 Uiso 1 1 calc R . . . .
O8 O 0.6627(2) 0.02838(17) 0.11966(15) 0.0397(10) Uani 1 1 d . . . . .
O9 O 0.3727(2) 0.14744(17) 0.15834(13) 0.0405(11) Uani 1 1 d . . . . .
O10 O 0.4901(2) 0.18586(19) 0.06028(14) 0.0459(12) Uani 1 1 d . . . . .
H10 H 0.5204 0.1668 0.0736 0.055 Uiso 1 1 calc R . . . .
O11 O 0.3645(2) 0.16450(18) 0.27497(15) 0.0439(12) Uani 1 1 d . . . . .
O12 O 0.1917(4) 0.1229(4) 0.3115(3) 0.130(4) Uani 1 1 d D U . . .
H12 H 0.1598 0.1442 0.3063 0.155 Uiso 1 1 calc R . . . .
O13 O 0.40046(19) 0.09804(17) 0.05716(13) 0.0371(10) Uani 1 1 d . . . . .
O14 O 0.3112(2) 0.0340(2) 0.16095(15) 0.0498(13) Uani 1 1 d . . . . .
H14 H 0.3423 0.0191 0.1760 0.060 Uiso 1 1 calc R . . . .
O15 O 0.5296(2) 0.05447(18) 0.01974(14) 0.0400(10) Uani 1 1 d . . . . .
O16 O 0.4033(2) 0.02301(19) -0.02154(14) 0.0436(11) Uani 1 1 d . . . . .
H16 H 0.4260 -0.0040 -0.0198 0.052 Uiso 1 1 calc R . . . .
O17 O 0.5536(2) -0.09869(17) 0.17221(15) 0.0446(11) Uani 1 1 d . U . . .
O18 O 0.7045(2) -0.05747(18) 0.16209(16) 0.0449(11) Uani 1 1 d . U . . .
H18 H 0.7139 -0.0527 0.1856 0.054 Uiso 1 1 calc R . . . .
O19 O 0.5159(2) -0.09800(17) 0.26466(15) 0.0452(11) Uani 1 1 d . . . . .
H19 H 0.5168 -0.0868 0.2863 0.054 Uiso 1 1 calc R . . . .
O20 O 0.3838(2) -0.04357(19) 0.23066(15) 0.0438(11) Uani 1 1 d . . . . .
O21 O 0.5003(2) 0.00674(17) 0.38895(13) 0.0384(10) Uani 1 1 d . . . . .
O22 O 0.6364(2) 0.06157(19) 0.39280(16) 0.0483(12) Uani 1 1 d . . . . .
O23 O 0.3853(2) -0.02344(19) 0.30265(15) 0.0427(11) Uani 1 1 d . . . . .
H23 H 0.3916 -0.0383 0.2831 0.051 Uiso 1 1 calc R . . . .
O24 O 0.3920(2) 0.08435(18) 0.33688(14) 0.0422(11) Uani 1 1 d . . . . .
H24 H 0.3864 0.1115 0.3193 0.051 Uiso 1 1 calc R . . . .
O25 O 0.6419(2) 0.17780(18) 0.26092(15) 0.0423(11) Uani 1 1 d . . . . .
O26 O 0.7392(2) 0.06299(17) 0.24729(15) 0.0409(10) Uani 1 1 d . . . . .
O27 O 0.4522(2) 0.20257(18) 0.28864(17) 0.0501(13) Uani 1 1 d . . . . .
H27 H 0.4234 0.1871 0.2952 0.060 Uiso 1 1 calc R . . . .
O28 O 0.5762(2) 0.14365(17) 0.34693(14) 0.0440(11) Uani 1 1 d . . . . .
H28 H 0.5940 0.1152 0.3573 0.053 Uiso 1 1 calc R . . . .
O29 O 0.51473(19) 0.08498(16) 0.30398(14) 0.0343(9) Uani 1 1 d . . . . .
O30 O 0.6140(2) 0.07881(15) 0.28799(13) 0.0322(9) Uani 1 1 d . . . . .
O31 O 0.5733(2) 0.01340(15) 0.30835(13) 0.0333(9) Uani 1 1 d . . . . .
O32 O 0.46927(19) 0.15048(15) 0.22132(13) 0.0337(9) Uani 1 1 d . . . . .
O33 O 0.56744(19) 0.13450(15) 0.20760(13) 0.0322(9) Uani 1 1 d . . . . .
O34 O 0.5032(2) 0.11168(16) 0.17010(12) 0.0331(9) Uani 1 1 d . . . . .
O35 O 0.6258(2) 0.03616(15) 0.20887(13) 0.0340(9) Uani 1 1 d . . . . .
O36 O 0.6176(2) -0.03812(16) 0.24223(14) 0.0368(10) Uani 1 1 d . . . . .
O37 O 0.56367(19) -0.00115(16) 0.18150(13) 0.0338(9) Uani 1 1 d . . . . .
O38 O 0.4133(2) 0.06789(16) 0.25211(13) 0.0350(9) Uani 1 1 d . . . . .
O39 O 0.47752(19) 0.00105(15) 0.25062(13) 0.0327(9) Uani 1 1 d . . . . .
O40 O 0.42481(19) 0.04125(16) 0.19189(13) 0.0327(9) Uani 1 1 d . . . . .
O41 O 0.4683(2) 0.01339(17) 0.12006(13) 0.0379(10) Uani 1 1 d . . . . .
O42 O 0.4268(2) -0.00731(18) 0.06545(14) 0.0439(11) Uani 1 1 d . . . . .
O43 O 0.4218(2) -0.04855(19) 0.13348(15) 0.0463(12) Uani 1 1 d . . . . .
O44 O 0.5340(2) 0.09575(16) 0.09466(13) 0.0339(9) Uani 1 1 d D . . . .
H44 H 0.543(3) 0.078(2) 0.0772(18) 0.041 Uiso 1 1 d DR . . . .
O201 O 0.1232(4) 0.2151(3) 0.2950(3) 0.095(3) Uani 1 1 d . . . . .
H201 H 0.0850 0.2225 0.2978 0.143 Uiso 1 1 calc R . . . .
O202 O 0.4179(5) 0.2916(3) 0.1958(3) 0.118(3) Uani 1 1 d . . . . .
H202 H 0.4517 0.2725 0.2003 0.178 Uiso 1 1 calc R . . . .
N1 N 0.5651(3) -0.0793(2) 0.35168(18) 0.0372(12) Uani 1 1 d D . . . .
H1 H 0.593(3) -0.066(3) 0.338(2) 0.045 Uiso 1 1 d DR . . . .
N2 N 0.7933(3) -0.0415(2) 0.30753(19) 0.0428(13) Uani 1 1 d . . . . .
N3 N 0.5551(3) 0.2330(2) 0.17461(19) 0.0485(15) Uani 1 1 d D . . . .
H3A H 0.553(4) 0.209(2) 0.163(3) 0.058 Uiso 1 1 d DR . . . .
N4 N 0.6781(3) 0.1201(2) 0.07800(17) 0.0417(13) Uani 1 1 d . . . . .
N5 N 0.4360(3) 0.1796(2) 0.08419(18) 0.0437(14) Uani 1 1 d . . . . .
N6 N 0.2815(3) 0.1412(2) 0.22869(18) 0.0469(15) Uani 1 1 d . . . . .
N7 N 0.3287(3) 0.0691(2) 0.12617(16) 0.0402(13) Uani 1 1 d . . . . .
N8 N 0.4332(3) 0.1130(2) -0.03368(17) 0.0419(13) Uani 1 1 d . . . . .
N9 N 0.6666(3) -0.0891(2) 0.16894(18) 0.0420(13) Uani 1 1 d D U . . .
H9 H 0.6280(19) -0.080(3) 0.164(3) 0.050 Uiso 1 1 d DR . . . .
N10 N 0.4411(3) -0.1290(2) 0.2133(2) 0.0500(15) Uani 1 1 d . . . . .
N11 N 0.5981(3) 0.0319(2) 0.40704(19) 0.0428(13) Uani 1 1 d D . . . .
H11 H 0.565(3) 0.035(3) 0.393(2) 0.051 Uiso 1 1 d DR . . . .
N12 N 0.3791(3) -0.0042(2) 0.38292(18) 0.0452(14) Uani 1 1 d . . . . .
N13 N 0.7269(3) 0.1052(2) 0.2599(2) 0.0458(14) Uani 1 1 d D . . . .
H13 H 0.691(2) 0.120(3) 0.264(3) 0.055 Uiso 1 1 d DR . . . .
N14 N 0.5505(3) 0.2388(2) 0.30385(19) 0.0516(16) Uani 1 1 d . . . . .
C1 C 0.6947(3) -0.0967(2) 0.3578(2) 0.0394(15) Uani 1 1 d . . . . .
C2 C 0.7594(4) -0.1090(3) 0.3648(3) 0.0485(18) Uani 1 1 d . . . . .
C3 C 0.7839(4) -0.1353(3) 0.4045(3) 0.061(2) Uani 1 1 d . . . . .
H3B H 0.8272 -0.1425 0.4088 0.073 Uiso 1 1 calc R . . . .
C4 C 0.7456(5) -0.1514(4) 0.4381(3) 0.069(3) Uani 1 1 d D . . . .
C5 C 0.6844(4) -0.1422(3) 0.4313(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.6588 -0.1540 0.4543 0.066 Uiso 1 1 calc R . . . .
C6 C 0.6564(3) -0.1159(2) 0.3916(2) 0.0397(15) Uani 1 1 d . . . . .
C7 C 0.5902(3) -0.1102(2) 0.3858(2) 0.0398(15) Uani 1 1 d . . . . .
C8 C 0.5512(4) -0.1395(3) 0.4155(2) 0.0482(17) Uani 1 1 d . . . . .
H8A H 0.5082 -0.1289 0.4060 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.5553 -0.1352 0.4446 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.5644 -0.1736 0.4156 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.7741(6) -0.1811(5) 0.4822(3) 0.099(4) Uani 1 1 d D . . . .
H9A H 0.7897 -0.2144 0.4807 0.148 Uiso 1 1 calc GR . . . .
H9B H 0.7425 -0.1806 0.5043 0.148 Uiso 1 1 calc GR . . . .
H9C H 0.8079 -0.1668 0.4894 0.148 Uiso 1 1 calc GR . . . .
C10 C 0.7993(4) -0.0941(3) 0.3273(3) 0.0511(19) Uani 1 1 d . . . . .
H10A H 0.8427 -0.1069 0.3365 0.061 Uiso 1 1 calc R . . . .
H10B H 0.7906 -0.1099 0.3047 0.061 Uiso 1 1 calc R . . . .
C11 C 0.8132(3) -0.0166(3) 0.3381(2) 0.0463(17) Uani 1 1 d D . . . .
H11A H 0.8273 0.0130 0.3219 0.056 Uiso 1 1 calc R . . . .
H11B H 0.8483 -0.0379 0.3554 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7619(3) -0.0031(3) 0.3679(2) 0.0476(17) Uani 1 1 d D . . . .
H12A H 0.7533 -0.0324 0.3887 0.057 Uiso 1 1 calc R . . . .
H12B H 0.7738 0.0189 0.3841 0.057 Uiso 1 1 calc R . . . .
C13 C 0.8336(3) -0.0354(3) 0.2698(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.8751 -0.0546 0.2782 0.066 Uiso 1 1 calc R . . . .
H13B H 0.8374 -0.0011 0.2600 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8092(3) -0.0512(3) 0.2333(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.8316 -0.0400 0.2067 0.069 Uiso 1 1 calc R . . . .
H14B H 0.8153 -0.0869 0.2400 0.069 Uiso 1 1 calc R . . . .
C15 C 0.6096(4) 0.2154(3) 0.0976(2) 0.0436(16) Uani 1 1 d . . . . .
C16 C 0.6395(4) 0.2107(3) 0.0586(2) 0.0512(18) Uani 1 1 d . . . . .
C17 C 0.6571(4) 0.2505(3) 0.0309(2) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.6776 0.2465 0.0052 0.072 Uiso 1 1 calc R . . . .
C18 C 0.6457(5) 0.2960(3) 0.0394(3) 0.069(3) Uani 1 1 d . . . . .
C19 C 0.6156(5) 0.3012(3) 0.0763(3) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.6065 0.3322 0.0820 0.080 Uiso 1 1 calc R . . . .
C20 C 0.5975(4) 0.2615(3) 0.1063(2) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.5684(4) 0.2700(3) 0.1460(2) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.5539(5) 0.3192(3) 0.1550(3) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.5152 0.3369 0.1406 0.109 Uiso 1 1 calc GR . . . .
H22B H 0.5871 0.3368 0.1444 0.109 Uiso 1 1 calc GR . . . .
H22C H 0.5498 0.3158 0.1861 0.109 Uiso 1 1 calc GR . . . .
C23 C 0.6657(6) 0.3385(4) 0.0087(3) 0.093(4) Uani 1 1 d . . . . .
H23A H 0.7091 0.3298 0.0017 0.140 Uiso 1 1 calc GR . . . .
H23B H 0.6604 0.3658 0.0221 0.140 Uiso 1 1 calc GR . . . .
H23C H 0.6407 0.3475 -0.0176 0.140 Uiso 1 1 calc GR . . . .
C24 C 0.6483(4) 0.1636(3) 0.0466(2) 0.0501(18) Uani 1 1 d . . . . .
H24A H 0.6074 0.1583 0.0394 0.060 Uiso 1 1 calc R . . . .
H24B H 0.6728 0.1665 0.0200 0.060 Uiso 1 1 calc R . . . .
C25 C 0.7370(3) 0.1278(3) 0.0932(2) 0.0507(18) Uani 1 1 d . . . . .
H25A H 0.7327 0.1619 0.0944 0.061 Uiso 1 1 calc R . . . .
H25B H 0.7694 0.1216 0.0722 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7570(3) 0.0958(3) 0.1368(2) 0.0508(18) Uani 1 1 d . . . . .
H26A H 0.7702 0.0621 0.1347 0.061 Uiso 1 1 calc R . . . .
H26B H 0.7923 0.1063 0.1476 0.061 Uiso 1 1 calc R . . . .
C27 C 0.6854(4) 0.0803(3) 0.0553(2) 0.0490(18) Uani 1 1 d . . . . .
H27A H 0.6463 0.0823 0.0404 0.059 Uiso 1 1 calc R . . . .
H27B H 0.7174 0.0851 0.0332 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7025(4) 0.0313(3) 0.0841(2) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.6981 0.0066 0.0686 0.066 Uiso 1 1 calc R . . . .
H28B H 0.7457 0.0258 0.0939 0.066 Uiso 1 1 calc R . . . .
C29 C 0.3266(4) 0.1829(3) 0.1378(2) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.2664(4) 0.1830(3) 0.1513(2) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.2202(4) 0.2205(4) 0.1303(3) 0.066(3) Uani 1 1 d . . . . .
H31 H 0.1791 0.2200 0.1395 0.080 Uiso 1 1 calc R . . . .
C32 C 0.2311(5) 0.2581(4) 0.0970(3) 0.077(3) Uani 1 1 d . . . . .
C33 C 0.2911(4) 0.2572(3) 0.0841(2) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.3000 0.2830 0.0617 0.080 Uiso 1 1 calc R . . . .
C34 C 0.3404(4) 0.2199(3) 0.1026(2) 0.0509(19) Uani 1 1 d . . . . .
C35 C 0.4013(4) 0.2212(3) 0.0828(2) 0.0490(18) Uani 1 1 d . . . . .
C36 C 0.4203(5) 0.2674(3) 0.0607(3) 0.072(3) Uani 1 1 d . . . . .
H36A H 0.4646 0.2646 0.0647 0.108 Uiso 1 1 calc GR . . . .
H36B H 0.3982 0.2935 0.0728 0.108 Uiso 1 1 calc GR . . . .
H36C H 0.4106 0.2746 0.0300 0.108 Uiso 1 1 calc GR . . . .
C37 C 0.1804(5) 0.2989(4) 0.0767(3) 0.099(5) Uani 1 1 d . . . . .
H37A H 0.1423 0.2864 0.0760 0.148 Uiso 1 1 calc GR . . . .
H37B H 0.1917 0.3133 0.0473 0.148 Uiso 1 1 calc GR . . . .
H37C H 0.1742 0.3233 0.0934 0.148 Uiso 1 1 calc GR . . . .
C38 C 0.2506(3) 0.1437(3) 0.1867(2) 0.0483(18) Uani 1 1 d . . . . .
H38A H 0.2632 0.1125 0.1788 0.058 Uiso 1 1 calc R . . . .
H38B H 0.2055 0.1490 0.1905 0.058 Uiso 1 1 calc R . . . .
C39 C 0.2634(4) 0.1872(3) 0.2422(2) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.2193 0.1920 0.2496 0.066 Uiso 1 1 calc R . . . .
H39B H 0.2700 0.2146 0.2184 0.066 Uiso 1 1 calc R . . . .
C40 C 0.3025(3) 0.1848(3) 0.2813(2) 0.052(2) Uani 1 1 d . . . . .
H40A H 0.3002 0.2177 0.2856 0.063 Uiso 1 1 calc R . . . .
H40B H 0.2865 0.1649 0.3073 0.063 Uiso 1 1 calc R . . . .
C41 C 0.2682(3) 0.0983(3) 0.2607(2) 0.0498(18) Uani 1 1 d . U . . .
H41A H 0.2936 0.0941 0.2866 0.060 Uiso 1 1 calc R . . . .
H41B H 0.2824 0.0697 0.2489 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2025(4) 0.0976(5) 0.2747(3) 0.082(3) Uani 1 1 d D U . . .
H42A H 0.1957 0.0640 0.2845 0.098 Uiso 1 1 calc R . . . .
H42B H 0.1739 0.1148 0.2506 0.098 Uiso 1 1 calc R . . . .
C43 C 0.3492(3) 0.1285(3) 0.0404(2) 0.0431(16) Uani 1 1 d . . . . .
C44 C 0.3516(3) 0.1613(3) 0.0005(2) 0.0454(17) Uani 1 1 d . . . . .
C45 C 0.2992(4) 0.1946(3) -0.0157(2) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.3020 0.2178 -0.0419 0.069 Uiso 1 1 calc R . . . .
C46 C 0.2432(4) 0.1954(4) 0.0049(3) 0.063(2) Uani 1 1 d . . . . .
C47 C 0.2402(4) 0.1614(3) 0.0431(2) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.2023 0.1614 0.0578 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2919(4) 0.1267(3) 0.0607(2) 0.0476(17) Uani 1 1 d . . . . .
C49 C 0.2832(4) 0.0884(3) 0.0994(2) 0.0500(19) Uani 1 1 d . . . . .
C50 C 0.2224(4) 0.0721(4) 0.1060(3) 0.066(3) Uani 1 1 d . . . . .
H50A H 0.2290 0.0369 0.1116 0.099 Uiso 1 1 calc GR . . . .
H50B H 0.1967 0.0865 0.0802 0.099 Uiso 1 1 calc GR . . . .
H50C H 0.2018 0.0824 0.1305 0.099 Uiso 1 1 calc GR . . . .
C51 C 0.1876(4) 0.2329(4) -0.0133(3) 0.083(3) Uani 1 1 d . . . . .
H51A H 0.2003 0.2579 -0.0365 0.124 Uiso 1 1 calc GR . . . .
H51B H 0.1683 0.2476 0.0094 0.124 Uiso 1 1 calc GR . . . .
H51C H 0.1581 0.2176 -0.0246 0.124 Uiso 1 1 calc GR . . . .
C52 C 0.4110(4) 0.1598(3) -0.0227(2) 0.0507(18) Uani 1 1 d . . . . .
H52A H 0.4059 0.1858 -0.0494 0.061 Uiso 1 1 calc R . . . .
H52B H 0.4423 0.1660 -0.0046 0.061 Uiso 1 1 calc R . . . .
C53 C 0.4971(3) 0.1092(3) -0.0494(2) 0.0442(16) Uani 1 1 d . . . . .
H53A H 0.5025 0.1406 -0.0683 0.053 Uiso 1 1 calc R . . . .
H53B H 0.5052 0.0847 -0.0664 0.053 Uiso 1 1 calc R . . . .
C54 C 0.5431(3) 0.0954(3) -0.0120(2) 0.0432(16) Uani 1 1 d . . . . .
H54A H 0.5852 0.0875 -0.0228 0.052 Uiso 1 1 calc R . . . .
H54B H 0.5413 0.1230 0.0011 0.052 Uiso 1 1 calc R . . . .
C55 C 0.3913(4) 0.1048(3) -0.0643(2) 0.0475(17) Uani 1 1 d . . . . .
H55A H 0.3980 0.1243 -0.0934 0.057 Uiso 1 1 calc R . . . .
H55B H 0.3483 0.1153 -0.0563 0.057 Uiso 1 1 calc R . . . .
C56 C 0.4019(4) 0.0510(3) -0.0646(2) 0.0470(17) Uani 1 1 d . . . . .
H56A H 0.3683 0.0448 -0.0809 0.056 Uiso 1 1 calc R . . . .
H56B H 0.4412 0.0421 -0.0788 0.056 Uiso 1 1 calc R . . . .
C57 C 0.5737(4) -0.1453(3) 0.1784(3) 0.0567(19) Uani 1 1 d . U . . .
C58 C 0.5305(5) -0.1770(4) 0.1833(4) 0.086(4) Uani 1 1 d . U . . .
C59 C 0.5525(7) -0.2255(5) 0.1904(8) 0.190(11) Uani 1 1 d . U . . .
H59 H 0.5239 -0.2464 0.1914 0.228 Uiso 1 1 calc R . . . .
C60 C 0.6171(8) -0.2465(4) 0.1966(8) 0.190(11) Uani 1 1 d D U . . .
C61 C 0.6568(6) -0.2162(4) 0.1926(5) 0.141(7) Uani 1 1 d . U . . .
H61 H 0.6994 -0.2293 0.1970 0.169 Uiso 1 1 calc R . . . .
C62 C 0.6376(4) -0.1649(3) 0.1819(3) 0.075(3) Uani 1 1 d . U . . .
C63 C 0.6838(4) -0.1351(3) 0.1768(3) 0.064(2) Uani 1 1 d . U . . .
C64 C 0.7505(5) -0.1561(4) 0.1824(5) 0.125(6) Uani 1 1 d . U . . .
H64A H 0.7690 -0.1558 0.1542 0.187 Uiso 1 1 calc GR . . . .
H64B H 0.7559 -0.1893 0.1998 0.187 Uiso 1 1 calc GR . . . .
H64C H 0.7707 -0.1368 0.1968 0.187 Uiso 1 1 calc GR . . . .
C65 C 0.6422(10) -0.3035(5) 0.2153(9) 0.287(18) Uani 1 1 d D U . . .
H65A H 0.6084 -0.3211 0.2164 0.431 Uiso 1 1 calc R . . . .
H65B H 0.6744 -0.3148 0.1965 0.431 Uiso 1 1 calc R . . . .
H65C H 0.6593 -0.3090 0.2442 0.431 Uiso 1 1 calc R . . . .
C66 C 0.4649(4) -0.1572(3) 0.1810(3) 0.064(2) Uani 1 1 d . U . . .
H66A H 0.4422 -0.1841 0.1843 0.077 Uiso 1 1 calc R . . . .
H66B H 0.4552 -0.1359 0.1519 0.077 Uiso 1 1 calc R . . . .
C67 C 0.4588(5) -0.1576(3) 0.2575(3) 0.070(3) Uani 1 1 d D . . . .
H67A H 0.4223 -0.1539 0.2759 0.084 Uiso 1 1 calc R . . . .
H67B H 0.4693 -0.1921 0.2569 0.084 Uiso 1 1 calc R . . . .
C68 C 0.5093(8) -0.1458(5) 0.2775(4) 0.154(9) Uani 1 1 d D . . . .
H68A H 0.5037 -0.1540 0.3090 0.185 Uiso 1 1 calc R . . . .
H68B H 0.5479 -0.1662 0.2713 0.185 Uiso 1 1 calc R . . . .
C69 C 0.3737(4) -0.1154(3) 0.2090(3) 0.0521(19) Uani 1 1 d . . . . .
H69A H 0.3553 -0.1446 0.2191 0.063 Uiso 1 1 calc R . . . .
H69B H 0.3625 -0.1017 0.1783 0.063 Uiso 1 1 calc R . . . .
C70 C 0.3474(4) -0.0787(3) 0.2345(3) 0.0529(19) Uani 1 1 d . . . . .
H70A H 0.3053 -0.0630 0.2239 0.063 Uiso 1 1 calc R . . . .
H70B H 0.3448 -0.0954 0.2651 0.063 Uiso 1 1 calc R . . . .
C71 C 0.5036(3) -0.0224(2) 0.4275(2) 0.0391(15) Uani 1 1 d . . . . .
C72 C 0.4562(3) -0.0480(3) 0.4431(2) 0.0394(14) Uani 1 1 d . . . . .
C73 C 0.4594(3) -0.0763(3) 0.4851(2) 0.0447(16) Uani 1 1 d . . . . .
H73 H 0.4258 -0.0916 0.4957 0.054 Uiso 1 1 calc R . . . .
C74 C 0.5097(3) -0.0829(3) 0.5119(2) 0.0436(16) Uani 1 1 d . . . . .
C75 C 0.5566(3) -0.0594(3) 0.4965(2) 0.0434(16) Uani 1 1 d . . . . .
H75 H 0.5918 -0.0639 0.5142 0.052 Uiso 1 1 calc R . . . .
C76 C 0.5543(3) -0.0284(2) 0.45483(19) 0.0357(13) Uani 1 1 d . . . . .
C77 C 0.6039(3) -0.0020(3) 0.4425(2) 0.0412(15) Uani 1 1 d . . . . .
C78 C 0.6610(4) -0.0101(4) 0.4685(2) 0.060(2) Uani 1 1 d . . . . .
H78A H 0.6912 0.0069 0.4513 0.090 Uiso 1 1 calc GR . . . .
H78B H 0.6780 -0.0447 0.4770 0.090 Uiso 1 1 calc GR . . . .
H78C H 0.6514 0.0022 0.4942 0.090 Uiso 1 1 calc GR . . . .
C79 C 0.5122(4) -0.1151(3) 0.5571(2) 0.056(2) Uani 1 1 d . . . . .
H79A H 0.4753 -0.1047 0.5726 0.083 Uiso 1 1 calc GR . . . .
H79B H 0.5488 -0.1126 0.5721 0.083 Uiso 1 1 calc GR . . . .
H79C H 0.5142 -0.1486 0.5557 0.083 Uiso 1 1 calc GR . . . .
C80 C 0.4019(3) -0.0480(3) 0.4149(2) 0.0461(16) Uani 1 1 d . . . . .
H80A H 0.4141 -0.0743 0.3999 0.055 Uiso 1 1 calc R . . . .
H80B H 0.3675 -0.0563 0.4339 0.055 Uiso 1 1 calc R . . . .
C81 C 0.3235(3) -0.0102(3) 0.3616(2) 0.0495(18) Uani 1 1 d . . . . .
H81A H 0.3012 0.0217 0.3459 0.059 Uiso 1 1 calc R . . . .
H81B H 0.2957 -0.0249 0.3836 0.059 Uiso 1 1 calc R . . . .
C82 C 0.3409(4) -0.0420(3) 0.3307(2) 0.0522(19) Uani 1 1 d . . . . .
H82A H 0.3577 -0.0754 0.3466 0.063 Uiso 1 1 calc R . . . .
H82B H 0.3043 -0.0426 0.3142 0.063 Uiso 1 1 calc R . . . .
C83 C 0.3633(3) 0.0367(3) 0.4040(2) 0.0461(16) Uani 1 1 d . . . . .
H83A H 0.3986 0.0374 0.4218 0.055 Uiso 1 1 calc R . . . .
H83B H 0.3279 0.0319 0.4232 0.055 Uiso 1 1 calc R . . . .
C84 C 0.3473(3) 0.0847(3) 0.3706(2) 0.0465(17) Uani 1 1 d . . . . .
H84A H 0.3054 0.0886 0.3588 0.056 Uiso 1 1 calc R . . . .
H84B H 0.3486 0.1119 0.3839 0.056 Uiso 1 1 calc R . . . .
C85 C 0.6838(4) 0.1953(3) 0.2777(2) 0.0467(18) Uani 1 1 d . . . . .
C86 C 0.6653(4) 0.2384(3) 0.2917(2) 0.0495(18) Uani 1 1 d . . . . .
C87 C 0.7090(5) 0.2562(3) 0.3111(3) 0.068(3) Uani 1 1 d . . . . .
H87 H 0.6959 0.2843 0.3215 0.081 Uiso 1 1 calc R . . . .
C88 C 0.7697(5) 0.2347(4) 0.3156(3) 0.064(3) Uani 1 1 d . . . . .
C89 C 0.7871(5) 0.1930(3) 0.3017(2) 0.061(2) Uani 1 1 d . . . . .
H89 H 0.8289 0.1773 0.3047 0.073 Uiso 1 1 calc R . . . .
C90 C 0.7443(4) 0.1728(3) 0.2829(2) 0.054(2) Uani 1 1 d . . . . .
C91 C 0.7679(4) 0.1275(3) 0.2693(2) 0.0459(17) Uani 1 1 d . . . . .
C92 C 0.8333(4) 0.1073(3) 0.2664(3) 0.061(2) Uani 1 1 d . . . . .
H92A H 0.8506 0.0930 0.2953 0.091 Uiso 1 1 calc GR . . . .
H92B H 0.8550 0.1331 0.2517 0.091 Uiso 1 1 calc GR . . . .
H92C H 0.8378 0.0825 0.2501 0.091 Uiso 1 1 calc GR . . . .
C93 C 0.8158(5) 0.2555(4) 0.3356(3) 0.080(3) Uani 1 1 d . . . . .
H93A H 0.7993 0.2894 0.3348 0.121 Uiso 1 1 calc GR . . . .
H93B H 0.8542 0.2533 0.3196 0.121 Uiso 1 1 calc GR . . . .
H93C H 0.8238 0.2373 0.3655 0.121 Uiso 1 1 calc GR . . . .
C94 C 0.6015(4) 0.2654(3) 0.2834(2) 0.058(2) Uani 1 1 d . . . . .
H94A H 0.5943 0.2752 0.2519 0.070 Uiso 1 1 calc R . . . .
H94B H 0.5978 0.2952 0.2936 0.070 Uiso 1 1 calc R . . . .
C95 C 0.4919(4) 0.2720(3) 0.2936(3) 0.059(2) Uani 1 1 d . . . . .
H95A H 0.4905 0.2884 0.2627 0.070 Uiso 1 1 calc R . . . .
H95B H 0.4885 0.2969 0.3102 0.070 Uiso 1 1 calc R . . . .
C96 C 0.4388(4) 0.2458(3) 0.3039(3) 0.059(2) Uani 1 1 d . . . . .
H96A H 0.4324 0.2376 0.3353 0.071 Uiso 1 1 calc R . . . .
H96B H 0.4008 0.2667 0.2899 0.071 Uiso 1 1 calc R . . . .
C97 C 0.5587(4) 0.2245(3) 0.3520(2) 0.057(2) Uani 1 1 d . . . . .
H97A H 0.5180 0.2237 0.3656 0.069 Uiso 1 1 calc R . . . .
H97B H 0.5771 0.2490 0.3613 0.069 Uiso 1 1 calc R . . . .
C98 C 0.5995(4) 0.1755(3) 0.3669(2) 0.054(2) Uani 1 1 d . . . . .
H98A H 0.6425 0.1772 0.3583 0.064 Uiso 1 1 calc R . . . .
H98B H 0.5984 0.1641 0.3985 0.064 Uiso 1 1 calc R . . . .
C201 C 0.1522(4) 0.2417(4) 0.3148(4) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.1658 0.2677 0.2931 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.1879 0.2209 0.3311 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.1237 0.2556 0.3344 0.120 Uiso 1 1 calc GR . . . .
C202 C 0.3776(6) 0.2713(5) 0.1805(4) 0.098(4) Uani 1 1 d . . . . .
H20D H 0.3467 0.2964 0.1629 0.147 Uiso 1 1 calc GR . . . .
H20E H 0.3574 0.2521 0.2044 0.147 Uiso 1 1 calc GR . . . .
H20F H 0.3989 0.2502 0.1629 0.147 Uiso 1 1 calc GR . . . .
C801 C 0.5672(3) 0.0596(2) 0.30026(18) 0.0311(13) Uani 1 1 d . . . . .
C802 C 0.5115(3) 0.1323(2) 0.19969(16) 0.0296(12) Uani 1 1 d . . . . .
C803 C 0.6004(3) -0.0027(2) 0.21092(18) 0.0300(12) Uani 1 1 d . . . . .
C804 C 0.4382(3) 0.0377(2) 0.2310(2) 0.0320(13) Uani 1 1 d . . . . .
C805 C 0.4385(3) -0.0141(3) 0.1057(2) 0.0390(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.285(5) . ?
Tb1 O3 2.409(4) . ?
Tb1 O4 2.390(5) . ?
Tb1 O26 2.402(5) . ?
Tb1 O30 2.512(4) . ?
Tb1 O31 2.516(4) . ?
Tb1 O35 2.425(4) . ?
Tb1 O36 2.419(5) . ?
Tb1 N2 2.704(6) . ?
Tb2 O5 2.271(4) . ?
Tb2 O7 2.391(4) . ?
Tb2 O8 2.403(4) . ?
Tb2 O33 2.609(4) . ?
Tb2 O34 2.403(4) . ?
Tb2 O35 2.343(4) . ?
Tb2 O44 2.295(4) . ?
Tb2 N4 2.655(6) . ?
Tb3 O9 2.341(4) . ?
Tb3 O13 2.295(4) . ?
Tb3 O34 2.342(4) . ?
Tb3 O40 2.346(4) . ?
Tb3 O41 2.344(4) . ?
Tb3 O44 2.363(4) . ?
Tb3 N5 2.530(6) . ?
Tb3 N7 2.585(6) . ?
Tb4 O17 2.275(5) . ?
Tb4 O19 2.453(5) . ?
Tb4 O20 2.367(5) . ?
Tb4 O37 2.435(4) . ?
Tb4 O39 2.490(4) . ?
Tb4 O40 2.562(4) . ?
Tb4 O41 2.575(5) . ?
Tb4 O43 2.408(5) . ?
Tb4 N10 2.644(6) . ?
Tb5 O2 2.408(5) . ?
Tb5 O21 2.288(4) . ?
Tb5 O23 2.330(5) . ?
Tb5 O24 2.414(4) . ?
Tb5 O29 2.514(5) . ?
Tb5 O31 2.544(4) . ?
Tb5 O38 2.532(4) . ?
Tb5 O39 2.447(4) . ?
Tb5 N12 2.616(6) . ?
Tb6 O6 2.413(5) . ?
Tb6 O25 2.217(5) . ?
Tb6 O27 2.300(5) . ?
Tb6 O28 2.431(5) . ?
Tb6 O29 2.507(5) . ?
Tb6 O30 2.589(4) . ?
Tb6 O32 2.541(4) . ?
Tb6 O33 2.414(4) . ?
Tb6 N14 2.639(6) . ?
Tb51 O51 2.235(5) . ?
Tb51 O53 2.424(5) . ?
Tb51 O54 2.309(5) . ?
Tb51 O72 2.432(5) . ?
Tb51 O80 2.594(4) . ?
Tb51 O81 2.485(4) . ?
Tb51 O85 2.538(4) . ?
Tb51 O86 2.399(4) . ?
Tb51 N52 2.653(6) . ?
Tb52 O52 2.413(5) . ?
Tb52 O55 2.298(5) . ?
Tb52 O57 2.402(5) . ?
Tb52 O58 2.392(5) . ?
Tb52 O79 2.513(5) . ?
Tb52 O80 2.528(4) . ?
Tb52 O82 2.416(5) . ?
Tb52 O83 2.422(4) . ?
Tb52 N54 2.700(6) . ?
Tb53 O59 2.281(5) . ?
Tb53 O61 2.375(5) . ?
Tb53 O62 2.449(5) . ?
Tb53 O84 2.429(5) . ?
Tb53 O88 2.486(4) . ?
Tb53 O90 2.552(4) . ?
Tb53 O91 2.579(5) . ?
Tb53 O93 2.408(5) . ?
Tb53 N56 2.651(6) . ?
Tb54 O63 2.348(4) . ?
Tb54 O67 2.301(4) . ?
Tb54 O87 2.335(4) . ?
Tb54 O90 2.353(4) . ?
Tb54 O91 2.339(4) . ?
Tb54 O94 2.355(4) . ?
Tb54 N57 2.525(6) . ?
Tb54 N59 2.586(6) . ?
Tb55 O71 2.282(5) . ?
Tb55 O73 2.392(5) . ?
Tb55 O74 2.391(4) . ?
Tb55 O83 2.342(4) . ?
Tb55 O86 2.612(4) . ?
Tb55 O87 2.417(5) . ?
Tb55 O94 2.316(4) . ?
Tb55 N62 2.661(6) . ?
Tb56 O56 2.399(5) . ?
Tb56 O75 2.297(4) . ?
Tb56 O77 2.423(4) . ?
Tb56 O78 2.327(5) . ?
Tb56 O79 2.554(5) . ?
Tb56 O81 2.515(5) . ?
Tb56 O88 2.439(4) . ?
Tb56 O89 2.538(4) . ?
Tb56 N64 2.604(6) . ?
Zn51 O67 2.021(4) . ?
Zn51 O69 2.004(5) . ?
Zn51 O70 2.059(4) . ?
Zn51 O92 1.985(5) . ?
Zn51 N60 2.177(6) . ?
Zn52 O63 2.035(4) . ?
Zn52 O65 2.031(4) . ?
Zn52 O85 2.093(5) . ?
Zn52 O89 2.001(4) . ?
Zn52 N58 2.180(6) . ?
O51 C101 1.328(8) . ?
O52 N51 1.362(8) . ?
O53 H53 0.8400 . ?
O53 C112 1.424(8) . ?
O54 H54 0.8400 . ?
O54 C114 1.416(8) . ?
O55 C115 1.316(8) . ?
O56 N53 1.349(8) . ?
O57 H57 0.8400 . ?
O57 C126 1.424(8) . ?
O58 C128 1.421(9) . ?
O59 C129 1.311(9) . ?
O60 H60 0.8400 . ?
O60 N55 1.335(8) . ?
O61 C140 1.403(9) . ?
O62 H62 0.8400 . ?
O62 C142 1.416(11) . ?
O63 C143 1.356(8) . ?
O64 H64 0.8400 . ?
O64 N57 1.402(7) . ?
O65 C154 1.426(8) . ?
O66 H66 0.8400 . ?
O66 C156 1.538(18) . ?
O67 C157 1.321(8) . ?
O68 H68 0.8400 . ?
O68 N59 1.392(8) . ?
O69 C168 1.417(9) . ?
O70 H70 0.8400 . ?
O70 C170 1.413(9) . ?
O71 C171 1.303(8) . ?
O72 N61 1.346(8) . ?
O73 H73A 0.8400 . ?
O73 C182 1.405(8) . ?
O74 H74 0.8400 . ?
O74 C184 1.426(9) . ?
O75 C185 1.315(8) . ?
O76 N63 1.333(8) . ?
O77 C196 1.424(8) . ?
O78 H78 0.8400 . ?
O78 C198 1.400(8) . ?
O79 C901 1.288(7) . ?
O80 C901 1.264(7) . ?
O81 C901 1.296(7) . ?
O82 C902 1.273(8) . ?
O83 C902 1.331(8) . ?
O84 C902 1.260(8) . ?
O85 C903 1.305(7) . ?
O86 C903 1.273(8) . ?
O87 C903 1.265(8) . ?
O88 C904 1.300(8) . ?
O89 C904 1.263(7) . ?
O90 C904 1.291(7) . ?
O91 C905 1.283(9) . ?
O92 C905 1.278(8) . ?
O93 C905 1.285(9) . ?
O94 H94 0.840(10) . ?
N51 H51 0.98(4) . ?
N51 C107 1.305(9) . ?
N52 C110 1.476(10) . ?
N52 C111 1.497(8) . ?
N52 C113 1.462(10) . ?
N53 H53C 0.99(4) . ?
N53 C121 1.303(9) . ?
N54 C124 1.497(9) . ?
N54 C125 1.489(9) . ?
N54 C127 1.489(10) . ?
N55 H55 0.99(4) . ?
N55 C135 1.275(10) . ?
N56 C138 1.501(10) . ?
N56 C139 1.465(11) . ?
N56 C141 1.459(11) . ?
N57 C149 1.291(9) . ?
N58 C152 1.503(9) . ?
N58 C153 1.470(10) . ?
N58 C155 1.498(11) . ?
N59 C163 1.314(10) . ?
N60 C166 1.480(9) . ?
N60 C167 1.454(10) . ?
N60 C169 1.478(9) . ?
N61 H61A 0.98(4) . ?
N61 C177 1.292(10) . ?
N62 C180 1.482(10) . ?
N62 C181 1.483(10) . ?
N62 C183 1.505(10) . ?
N63 H63 0.98(4) . ?
N63 C191 1.316(9) . ?
N64 C194 1.470(9) . ?
N64 C195 1.484(9) . ?
N64 C197 1.481(9) . ?
C101 C102 1.416(11) . ?
C101 C106 1.363(12) . ?
C102 C103 1.387(10) . ?
C102 C110 1.535(12) . ?
C103 H103 0.9500 . ?
C103 C104 1.369(13) . ?
C104 C105 1.390(12) . ?
C104 C109 1.516(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.408(11) . ?
C106 C107 1.474(11) . ?
C107 C108 1.496(11) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 C112 1.496(10) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.531(12) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.406(11) . ?
C115 C120 1.408(10) . ?
C116 C117 1.370(10) . ?
C116 C124 1.500(10) . ?
C117 H117 0.9500 . ?
C117 C118 1.413(12) . ?
C118 C119 1.364(13) . ?
C118 C123 1.504(11) . ?
C119 H119 0.9500 . ?
C119 C120 1.400(10) . ?
C120 C121 1.468(11) . ?
C121 C122 1.494(10) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.509(10) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C127 C128 1.499(11) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C129 C130 1.440(13) . ?
C129 C134 1.406(12) . ?
C130 C131 1.379(13) . ?
C130 C138 1.485(13) . ?
C131 H131 0.9500 . ?
C131 C132 1.467(18) . ?
C132 C133 1.400(18) . ?
C132 C137 1.558(16) . ?
C133 H133 0.9500 . ?
C133 C134 1.414(13) . ?
C134 C135 1.459(13) . ?
C135 C136 1.518(13) . ?
C136 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C138 H13I 0.9900 . ?
C138 H13J 0.9900 . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C139 C140 1.524(11) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C141 C142 1.484(12) . ?
C142 H14G 0.9900 . ?
C142 H14H 0.9900 . ?
C143 C144 1.387(11) . ?
C143 C148 1.417(10) . ?
C144 C145 1.398(10) . ?
C144 C152 1.483(11) . ?
C145 H145 0.9500 . ?
C145 C146 1.382(13) . ?
C146 C147 1.367(12) . ?
C146 C151 1.506(11) . ?
C147 H147 0.9500 . ?
C147 C148 1.415(10) . ?
C148 C149 1.498(11) . ?
C149 C150 1.521(11) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C153 C154 1.533(10) . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
C155 H15M 0.9900 . ?
C155 H15N 0.9900 . ?
C155 C156 1.501(14) . ?
C156 H15O 0.9900 . ?
C156 H15P 0.9900 . ?
C157 C158 1.407(11) . ?
C157 C162 1.413(10) . ?
C158 C159 1.378(11) . ?
C158 C166 1.497(11) . ?
C159 H159 0.9500 . ?
C159 C160 1.375(12) . ?
C160 C161 1.389(12) . ?
C160 C165 1.515(11) . ?
C161 H161 0.9500 . ?
C161 C162 1.425(11) . ?
C162 C163 1.500(12) . ?
C163 C164 1.486(11) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C166 H16G 0.9900 . ?
C166 H16H 0.9900 . ?
C167 H16I 0.9900 . ?
C167 H16J 0.9900 . ?
C167 C168 1.544(9) . ?
C168 H16K 0.9900 . ?
C168 H16L 0.9900 . ?
C169 H16M 0.9900 . ?
C169 H16N 0.9900 . ?
C169 C170 1.512(11) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C172 1.409(11) . ?
C171 C176 1.433(11) . ?
C172 C173 1.383(12) . ?
C172 C180 1.493(11) . ?
C173 H173 0.9500 . ?
C173 C174 1.387(15) . ?
C174 C175 1.380(15) . ?
C174 C179 1.530(13) . ?
C175 H175 0.9500 . ?
C175 C176 1.399(12) . ?
C176 C177 1.481(12) . ?
C177 C178 1.493(11) . ?
C178 H17C 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C179 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
C181 C182 1.495(11) . ?
C182 H18E 0.9900 . ?
C182 H18F 0.9900 . ?
C183 H18G 0.9900 . ?
C183 H18H 0.9900 . ?
C183 C184 1.414(12) . ?
C184 H18I 0.9900 . ?
C184 H18J 0.9900 . ?
C185 C186 1.390(10) . ?
C185 C190 1.435(9) . ?
C186 C187 1.403(9) . ?
C186 C194 1.528(10) . ?
C187 H187 0.9500 . ?
C187 C188 1.373(11) . ?
C188 C189 1.380(11) . ?
C188 C193 1.537(10) . ?
C189 H189 0.9500 . ?
C189 C190 1.393(9) . ?
C190 C191 1.456(10) . ?
C191 C192 1.482(10) . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C194 H19H 0.9900 . ?
C194 H19I 0.9900 . ?
C195 H19J 0.9900 . ?
C195 H19K 0.9900 . ?
C195 C196 1.518(10) . ?
C196 H19L 0.9900 . ?
C196 H19M 0.9900 . ?
C197 H19N 0.9900 . ?
C197 H19O 0.9900 . ?
C197 C198 1.536(10) . ?
C198 H19P 0.9900 . ?
C198 H19Q 0.9900 . ?
Zn1 O13 2.015(4) . ?
Zn1 O15 2.000(5) . ?
Zn1 O16 2.060(5) . ?
Zn1 O42 1.991(5) . ?
Zn1 N8 2.183(6) . ?
Zn2 O9 2.024(4) . ?
Zn2 O11 2.028(4) . ?
Zn2 O32 2.091(5) . ?
Zn2 O38 2.000(4) . ?
Zn2 N6 2.163(6) . ?
O1 C1 1.303(8) . ?
O2 N1 1.334(7) . ?
O3 H3 0.8400 . ?
O3 C12 1.413(8) . ?
O4 C14 1.429(9) . ?
O5 C15 1.336(8) . ?
O6 N3 1.346(8) . ?
O7 H7 0.8400 . ?
O7 C26 1.426(8) . ?
O8 C28 1.416(8) . ?
O9 C29 1.365(7) . ?
O10 H10 0.8400 . ?
O10 N5 1.417(8) . ?
O11 C40 1.419(8) . ?
O12 H12 0.8400 . ?
O12 C42 1.525(13) . ?
O13 C43 1.341(8) . ?
O14 H14 0.8400 . ?
O14 N7 1.415(8) . ?
O15 C54 1.437(9) . ?
O16 H16 0.8400 . ?
O16 C56 1.422(8) . ?
O17 C57 1.313(9) . ?
O18 H18 0.8400 . ?
O18 N9 1.332(8) . ?
O19 H19 0.8400 . ?
O19 C68 1.382(12) . ?
O20 C70 1.396(9) . ?
O21 C71 1.315(8) . ?
O22 N11 1.314(8) . ?
O23 H23 0.8400 . ?
O23 C82 1.403(8) . ?
O24 H24 0.8400 . ?
O24 C84 1.443(8) . ?
O25 C85 1.323(9) . ?
O26 N13 1.363(8) . ?
O27 H27 0.8400 . ?
O27 C96 1.436(8) . ?
O28 H28 0.8400 . ?
O28 C98 1.424(9) . ?
O29 C801 1.274(7) . ?
O30 C801 1.275(8) . ?
O31 C801 1.287(7) . ?
O32 C802 1.261(7) . ?
O33 C802 1.289(8) . ?
O34 C802 1.276(7) . ?
O35 C803 1.341(8) . ?
O36 C803 1.261(7) . ?
O37 C803 1.254(7) . ?
O38 C804 1.274(7) . ?
O39 C804 1.287(7) . ?
O40 C804 1.274(7) . ?
O41 C805 1.297(8) . ?
O42 C805 1.288(8) . ?
O43 C805 1.271(9) . ?
O44 H44 0.837(10) . ?
O201 H201 0.8400 . ?
O201 C201 1.368(11) . ?
O202 H202 0.8400 . ?
O202 C202 1.326(14) . ?
N1 H1 0.86(4) . ?
N1 C7 1.300(9) . ?
N2 C10 1.489(9) . ?
N2 C11 1.474(9) . ?
N2 C13 1.476(9) . ?
N3 H3A 0.86(4) . ?
N3 C21 1.306(10) . ?
N4 C24 1.472(10) . ?
N4 C25 1.482(9) . ?
N4 C27 1.492(9) . ?
N5 C35 1.297(9) . ?
N6 C38 1.512(9) . ?
N6 C39 1.486(10) . ?
N6 C41 1.480(10) . ?
N7 C49 1.297(9) . ?
N8 C52 1.481(9) . ?
N8 C53 1.480(9) . ?
N8 C55 1.464(9) . ?
N9 H9 0.86(4) . ?
N9 C63 1.285(10) . ?
N10 C66 1.497(10) . ?
N10 C67 1.484(11) . ?
N10 C69 1.473(10) . ?
N11 H11 0.85(4) . ?
N11 C77 1.304(9) . ?
N12 C80 1.446(9) . ?
N12 C81 1.487(9) . ?
N12 C83 1.490(9) . ?
N13 H13 0.86(4) . ?
N13 C91 1.291(9) . ?
N14 C94 1.526(11) . ?
N14 C95 1.459(11) . ?
N14 C97 1.509(9) . ?
C1 C2 1.423(10) . ?
C1 C6 1.424(10) . ?
C2 C3 1.385(11) . ?
C2 C10 1.497(12) . ?
C3 H3B 0.9500 . ?
C3 C4 1.393(14) . ?
C4 C5 1.347(13) . ?
C4 C9 1.554(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(10) . ?
C6 C7 1.458(10) . ?
C7 C8 1.486(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.422(10) . ?
C15 C20 1.411(11) . ?
C16 C17 1.388(11) . ?
C16 C24 1.488(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(13) . ?
C18 C19 1.367(13) . ?
C18 C23 1.509(12) . ?
C19 H19A 0.9500 . ?
C19 C20 1.422(11) . ?
C20 C21 1.463(11) . ?
C21 C22 1.502(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.485(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.388(12) . ?
C29 C34 1.427(11) . ?
C30 C31 1.399(10) . ?
C30 C38 1.486(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(14) . ?
C32 C33 1.378(14) . ?
C32 C37 1.506(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(10) . ?
C34 C35 1.475(12) . ?
C35 C36 1.488(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.511(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.405(10) . ?
C43 C48 1.410(11) . ?
C44 C45 1.388(10) . ?
C44 C52 1.489(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(13) . ?
C46 C47 1.383(12) . ?
C46 C51 1.513(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.409(11) . ?
C48 C49 1.488(11) . ?
C49 C50 1.500(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.526(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.541(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.428(13) . ?
C57 C62 1.421(13) . ?
C58 C59 1.367(15) . ?
C58 C66 1.457(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.45(2) . ?
C60 C61 1.339(19) . ?
C60 C65 1.614(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.430(13) . ?
C62 C63 1.441(14) . ?
C63 C64 1.489(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.446(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.521(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.407(10) . ?
C71 C76 1.408(9) . ?
C72 C73 1.393(9) . ?
C72 C80 1.531(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(10) . ?
C74 C75 1.364(11) . ?
C74 C79 1.519(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.415(9) . ?
C76 C77 1.444(10) . ?
C77 C78 1.489(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.511(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.528(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.419(10) . ?
C85 C90 1.375(12) . ?
C86 C87 1.406(11) . ?
C86 C94 1.482(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.370(15) . ?
C88 C89 1.378(14) . ?
C88 C93 1.514(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.424(11) . ?
C90 C91 1.485(12) . ?
C91 C92 1.467(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.502(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.515(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 84.90(17) . . ?
O1 Tb1 O4 93.42(18) . . ?
O1 Tb1 O26 149.91(17) . . ?
O1 Tb1 O30 122.36(15) . . ?
O1 Tb1 O31 75.44(15) . . ?
O1 Tb1 O35 123.95(16) . . ?
O1 Tb1 O36 70.01(16) . . ?
O1 Tb1 N2 72.21(18) . . ?
O3 Tb1 O30 69.38(15) . . ?
O3 Tb1 O31 83.85(15) . . ?
O3 Tb1 O35 144.48(15) . . ?
O3 Tb1 O36 149.10(16) . . ?
O3 Tb1 N2 64.40(16) . . ?
O4 Tb1 O3 127.12(16) . . ?
O4 Tb1 O26 75.59(18) . . ?
O4 Tb1 O30 143.29(17) . . ?
O4 Tb1 O31 146.61(16) . . ?
O4 Tb1 O35 75.95(15) . . ?
O4 Tb1 O36 73.78(17) . . ?
O4 Tb1 N2 64.90(17) . . ?
O26 Tb1 O3 80.14(16) . . ?
O26 Tb1 O30 76.13(15) . . ?
O26 Tb1 O31 128.01(15) . . ?
O26 Tb1 O35 81.09(15) . . ?
O26 Tb1 O36 130.30(15) . . ?
O26 Tb1 N2 77.78(17) . . ?
O30 Tb1 O31 51.97(13) . . ?
O30 Tb1 N2 129.81(15) . . ?
O31 Tb1 N2 135.95(16) . . ?
O35 Tb1 O30 76.98(13) . . ?
O35 Tb1 O31 84.37(14) . . ?
O35 Tb1 N2 138.94(16) . . ?
O36 Tb1 O30 108.73(14) . . ?
O36 Tb1 O31 72.83(14) . . ?
O36 Tb1 O35 54.07(14) . . ?
O36 Tb1 N2 120.86(16) . . ?
O5 Tb2 O7 85.51(17) . . ?
O5 Tb2 O8 137.30(16) . . ?
O5 Tb2 O33 68.07(14) . . ?
O5 Tb2 O34 82.73(16) . . ?
O5 Tb2 O35 135.96(15) . . ?
O5 Tb2 O44 90.63(16) . . ?
O5 Tb2 N4 71.67(17) . . ?
O7 Tb2 O8 81.01(16) . . ?
O7 Tb2 O33 86.07(14) . . ?
O7 Tb2 O34 137.28(14) . . ?
O7 Tb2 N4 67.50(17) . . ?
O8 Tb2 O33 149.57(14) . . ?
O8 Tb2 O34 132.31(16) . . ?
O8 Tb2 N4 65.72(17) . . ?
O33 Tb2 N4 133.06(16) . . ?
O34 Tb2 O33 51.48(13) . . ?
O34 Tb2 N4 143.33(16) . . ?
O35 Tb2 O7 74.88(16) . . ?
O35 Tb2 O8 78.54(15) . . ?
O35 Tb2 O33 71.52(13) . . ?
O35 Tb2 O34 85.70(15) . . ?
O35 Tb2 N4 130.92(17) . . ?
O44 Tb2 O7 153.38(15) . . ?
O44 Tb2 O8 84.16(15) . . ?
O44 Tb2 O33 116.82(14) . . ?
O44 Tb2 O34 67.80(14) . . ?
O44 Tb2 O35 123.47(16) . . ?
O44 Tb2 N4 86.28(17) . . ?
O9 Tb3 O40 80.41(15) . . ?
O9 Tb3 O41 147.99(17) . . ?
O9 Tb3 O44 130.26(17) . . ?
O9 Tb3 N5 69.29(18) . . ?
O9 Tb3 N7 76.03(18) . . ?
O13 Tb3 O9 112.32(15) . . ?
O13 Tb3 O34 150.46(16) . . ?
O13 Tb3 O40 132.81(17) . . ?
O13 Tb3 O41 79.47(16) . . ?
O13 Tb3 O44 87.23(15) . . ?
O13 Tb3 N5 75.45(18) . . ?
O13 Tb3 N7 67.97(16) . . ?
O34 Tb3 O9 76.17(16) . . ?
O34 Tb3 O40 75.53(15) . . ?
O34 Tb3 O41 108.75(15) . . ?
O34 Tb3 O44 67.73(14) . . ?
O34 Tb3 N5 82.07(17) . . ?
O34 Tb3 N7 140.15(15) . . ?
O40 Tb3 O44 119.90(15) . . ?
O40 Tb3 N5 145.84(17) . . ?
O40 Tb3 N7 72.14(16) . . ?
O41 Tb3 O40 70.83(15) . . ?
O41 Tb3 O44 78.01(16) . . ?
O41 Tb3 N5 142.01(17) . . ?
O41 Tb3 N7 81.91(17) . . ?
O44 Tb3 N5 72.76(18) . . ?
O44 Tb3 N7 150.57(15) . . ?
N5 Tb3 N7 113.49(19) . . ?
O17 Tb4 O19 80.64(17) . . ?
O17 Tb4 O20 139.76(18) . . ?
O17 Tb4 O37 78.18(17) . . ?
O17 Tb4 O39 132.75(16) . . ?
O17 Tb4 O40 150.76(16) . . ?
O17 Tb4 O41 92.17(16) . . ?
O17 Tb4 O43 84.73(18) . . ?
O17 Tb4 N10 73.6(2) . . ?
O19 Tb4 O39 68.28(15) . . ?
O19 Tb4 O40 118.47(14) . . ?
O19 Tb4 O41 165.60(16) . . ?
O19 Tb4 N10 66.11(19) . . ?
O20 Tb4 O19 81.50(18) . . ?
O20 Tb4 O37 139.86(15) . . ?
O20 Tb4 O39 70.66(15) . . ?
O20 Tb4 O40 68.46(16) . . ?
O20 Tb4 O41 111.52(16) . . ?
O20 Tb4 O43 85.37(17) . . ?
O20 Tb4 N10 66.26(19) . . ?
O37 Tb4 O19 97.13(15) . . ?
O37 Tb4 O39 71.69(14) . . ?
O37 Tb4 O40 77.60(14) . . ?
O37 Tb4 O41 69.06(14) . . ?
O37 Tb4 N10 148.98(18) . . ?
O39 Tb4 O40 51.66(13) . . ?
O39 Tb4 O41 109.27(14) . . ?
O39 Tb4 N10 120.19(17) . . ?
O40 Tb4 O41 63.88(13) . . ?
O40 Tb4 N10 133.03(18) . . ?
O41 Tb4 N10 123.93(18) . . ?
O43 Tb4 O19 138.63(17) . . ?
O43 Tb4 O37 117.41(16) . . ?
O43 Tb4 O39 141.56(16) . . ?
O43 Tb4 O40 92.08(16) . . ?
O43 Tb4 O41 51.85(16) . . ?
O43 Tb4 N10 72.68(19) . . ?
O2 Tb5 O24 152.56(16) . . ?
O2 Tb5 O29 126.62(15) . . ?
O2 Tb5 O31 75.24(15) . . ?
O2 Tb5 O38 129.89(14) . . ?
O2 Tb5 O39 79.82(14) . . ?
O2 Tb5 N12 88.68(18) . . ?
O21 Tb5 O2 78.92(16) . . ?
O21 Tb5 O23 129.48(17) . . ?
O21 Tb5 O24 84.78(16) . . ?
O21 Tb5 O29 81.76(15) . . ?
O21 Tb5 O31 76.30(15) . . ?
O21 Tb5 O38 149.94(15) . . ?
O21 Tb5 O39 146.64(15) . . ?
O21 Tb5 N12 68.73(18) . . ?
O23 Tb5 O2 75.87(17) . . ?
O23 Tb5 O24 98.51(17) . . ?
O23 Tb5 O29 147.23(16) . . ?
O23 Tb5 O31 135.35(15) . . ?
O23 Tb5 O38 73.60(16) . . ?
O23 Tb5 O39 68.33(15) . . ?
O23 Tb5 N12 67.64(18) . . ?
O24 Tb5 O29 71.67(16) . . ?
O24 Tb5 O31 122.11(16) . . ?
O24 Tb5 O38 71.40(14) . . ?
O24 Tb5 O39 123.66(14) . . ?
O24 Tb5 N12 64.74(19) . . ?
O29 Tb5 O31 51.90(13) . . ?
O29 Tb5 O38 73.64(14) . . ?
O29 Tb5 N12 128.57(17) . . ?
O31 Tb5 N12 143.74(16) . . ?
O38 Tb5 O31 100.71(14) . . ?
O38 Tb5 N12 114.28(16) . . ?
O39 Tb5 O29 90.73(14) . . ?
O39 Tb5 O31 73.60(13) . . ?
O39 Tb5 O38 52.26(13) . . ?
O39 Tb5 N12 135.96(17) . . ?
O6 Tb6 O28 138.08(16) . . ?
O6 Tb6 O29 144.30(17) . . ?
O6 Tb6 O30 138.04(15) . . ?
O6 Tb6 O32 72.97(17) . . ?
O6 Tb6 O33 74.79(15) . . ?
O6 Tb6 N14 73.27(18) . . ?
O25 Tb6 O6 80.3(2) . . ?
O25 Tb6 O27 139.17(18) . . ?
O25 Tb6 O28 83.87(18) . . ?
O25 Tb6 O29 126.97(16) . . ?
O25 Tb6 O30 75.92(16) . . ?
O25 Tb6 O32 131.43(15) . . ?
O25 Tb6 O33 82.03(15) . . ?
O25 Tb6 N14 74.8(2) . . ?
O27 Tb6 O6 78.61(19) . . ?
O27 Tb6 O28 89.04(18) . . ?
O27 Tb6 O29 88.70(16) . . ?
O27 Tb6 O30 139.43(16) . . ?
O27 Tb6 O32 73.62(16) . . ?
O27 Tb6 O33 124.53(17) . . ?
O27 Tb6 N14 65.8(2) . . ?
O28 Tb6 O29 73.88(15) . . ?
O28 Tb6 O30 72.83(14) . . ?
O28 Tb6 O32 141.28(16) . . ?
O28 Tb6 N14 65.17(18) . . ?
O29 Tb6 O30 51.79(13) . . ?
O29 Tb6 O32 71.44(14) . . ?
O29 Tb6 N14 131.07(17) . . ?
O30 Tb6 N14 130.56(18) . . ?
O32 Tb6 O30 98.06(13) . . ?
O32 Tb6 N14 131.06(18) . . ?
O33 Tb6 O28 140.60(15) . . ?
O33 Tb6 O29 85.82(14) . . ?
O33 Tb6 O30 68.11(13) . . ?
O33 Tb6 O32 52.40(13) . . ?
O33 Tb6 N14 143.10(17) . . ?
O51 Tb51 O53 83.36(18) . . ?
O51 Tb51 O54 140.18(18) . . ?
O51 Tb51 O72 80.74(18) . . ?
O51 Tb51 O80 75.93(16) . . ?
O51 Tb51 O81 127.37(16) . . ?
O51 Tb51 O85 131.66(15) . . ?
O51 Tb51 O86 82.06(16) . . ?
O51 Tb51 N52 75.26(19) . . ?
O53 Tb51 O72 137.77(16) . . ?
O53 Tb51 O80 72.38(14) . . ?
O53 Tb51 O81 74.82(16) . . ?
O53 Tb51 O85 141.91(17) . . ?
O53 Tb51 N52 64.74(17) . . ?
O54 Tb51 O53 89.54(17) . . ?
O54 Tb51 O72 78.63(18) . . ?
O54 Tb51 O80 138.44(16) . . ?
O54 Tb51 O81 87.57(16) . . ?
O54 Tb51 O85 72.31(15) . . ?
O54 Tb51 O86 124.05(16) . . ?
O54 Tb51 N52 66.37(19) . . ?
O72 Tb51 O80 138.83(15) . . ?
O72 Tb51 O81 143.46(16) . . ?
O72 Tb51 O85 72.29(16) . . ?
O72 Tb51 N52 73.43(17) . . ?
O80 Tb51 N52 130.26(16) . . ?
O81 Tb51 O80 52.03(14) . . ?
O81 Tb51 O85 71.30(14) . . ?
O81 Tb51 N52 130.97(16) . . ?
O85 Tb51 O80 99.09(13) . . ?
O85 Tb51 N52 130.22(16) . . ?
O86 Tb51 O53 140.40(15) . . ?
O86 Tb51 O72 75.18(15) . . ?
O86 Tb51 O80 68.42(13) . . ?
O86 Tb51 O81 85.39(14) . . ?
O86 Tb51 O85 52.91(13) . . ?
O86 Tb51 N52 143.65(17) . . ?
O52 Tb52 O79 127.10(15) . . ?
O52 Tb52 O80 75.18(15) . . ?
O52 Tb52 O82 131.28(16) . . ?
O52 Tb52 O83 81.71(15) . . ?
O52 Tb52 N54 78.99(18) . . ?
O55 Tb52 O52 149.98(17) . . ?
O55 Tb52 O57 84.91(17) . . ?
O55 Tb52 O58 94.64(17) . . ?
O55 Tb52 O79 75.28(16) . . ?
O55 Tb52 O80 122.26(15) . . ?
O55 Tb52 O82 69.97(17) . . ?
O55 Tb52 O83 124.02(16) . . ?
O55 Tb52 N54 71.27(18) . . ?
O57 Tb52 O52 78.82(17) . . ?
O57 Tb52 O79 84.18(15) . . ?
O57 Tb52 O80 69.72(15) . . ?
O57 Tb52 O82 149.45(17) . . ?
O57 Tb52 O83 144.47(15) . . ?
O57 Tb52 N54 65.05(17) . . ?
O58 Tb52 O52 75.68(18) . . ?
O58 Tb52 O57 126.48(17) . . ?
O58 Tb52 O79 147.34(16) . . ?
O58 Tb52 O80 142.24(16) . . ?
O58 Tb52 O82 74.30(17) . . ?
O58 Tb52 O83 75.77(16) . . ?
O58 Tb52 N54 64.35(18) . . ?
O79 Tb52 O80 51.96(14) . . ?
O79 Tb52 N54 135.80(17) . . ?
O80 Tb52 N54 131.19(16) . . ?
O82 Tb52 O79 73.06(14) . . ?
O82 Tb52 O80 108.87(14) . . ?
O82 Tb52 O83 54.22(15) . . ?
O82 Tb52 N54 119.30(17) . . ?
O83 Tb52 O79 84.30(15) . . ?
O83 Tb52 O80 76.73(13) . . ?
O83 Tb52 N54 138.81(17) . . ?
O59 Tb53 O61 140.39(18) . . ?
O59 Tb53 O62 81.07(18) . . ?
O59 Tb53 O84 77.45(17) . . ?
O59 Tb53 O88 132.51(17) . . ?
O59 Tb53 O90 150.38(16) . . ?
O59 Tb53 O91 91.06(16) . . ?
O59 Tb53 O93 84.84(18) . . ?
O59 Tb53 N56 74.3(2) . . ?
O61 Tb53 O62 81.38(19) . . ?
O61 Tb53 O84 140.06(15) . . ?
O61 Tb53 O88 70.92(15) . . ?
O61 Tb53 O90 68.01(16) . . ?
O61 Tb53 O91 111.94(17) . . ?
O61 Tb53 O93 85.11(18) . . ?
O61 Tb53 N56 66.16(19) . . ?
O62 Tb53 O88 68.51(15) . . ?
O62 Tb53 O90 119.03(14) . . ?
O62 Tb53 O91 165.57(17) . . ?
O62 Tb53 N56 66.01(19) . . ?
O84 Tb53 O62 97.36(17) . . ?
O84 Tb53 O88 71.60(14) . . ?
O84 Tb53 O90 78.43(15) . . ?
O84 Tb53 O91 68.98(15) . . ?
O84 Tb53 N56 148.98(19) . . ?
O88 Tb53 O90 52.27(13) . . ?
O88 Tb53 O91 109.61(13) . . ?
O88 Tb53 N56 120.45(17) . . ?
O90 Tb53 O91 64.21(13) . . ?
O90 Tb53 N56 132.28(19) . . ?
O91 Tb53 N56 123.55(18) . . ?
O93 Tb53 O62 138.26(17) . . ?
O93 Tb53 O84 117.57(17) . . ?
O93 Tb53 O88 141.55(16) . . ?
O93 Tb53 O90 91.33(16) . . ?
O93 Tb53 O91 51.87(16) . . ?
O93 Tb53 N56 72.4(2) . . ?
O63 Tb54 O90 80.21(15) . . ?
O63 Tb54 O94 131.22(16) . . ?
O63 Tb54 N57 69.76(17) . . ?
O63 Tb54 N59 75.11(17) . . ?
O67 Tb54 O63 111.96(15) . . ?
O67 Tb54 O87 151.12(17) . . ?
O67 Tb54 O90 132.17(17) . . ?
O67 Tb54 O91 79.11(16) . . ?
O67 Tb54 O94 86.97(15) . . ?
O67 Tb54 N57 75.89(18) . . ?
O67 Tb54 N59 67.80(18) . . ?
O87 Tb54 O63 76.86(16) . . ?
O87 Tb54 O90 75.48(16) . . ?
O87 Tb54 O91 108.47(15) . . ?
O87 Tb54 O94 68.38(15) . . ?
O87 Tb54 N57 82.27(16) . . ?
O87 Tb54 N59 139.77(17) . . ?
O90 Tb54 O94 120.47(15) . . ?
O90 Tb54 N57 145.96(16) . . ?
O90 Tb54 N59 71.79(18) . . ?
O91 Tb54 O63 147.87(17) . . ?
O91 Tb54 O90 71.07(15) . . ?
O91 Tb54 O94 77.55(16) . . ?
O91 Tb54 N57 141.61(17) . . ?
O91 Tb54 N59 82.34(17) . . ?
O94 Tb54 N57 72.52(17) . . ?
O94 Tb54 N59 150.31(16) . . ?
N57 Tb54 N59 113.62(19) . . ?
O71 Tb55 O73 85.35(17) . . ?
O71 Tb55 O74 136.55(17) . . ?
O71 Tb55 O83 136.49(15) . . ?
O71 Tb55 O86 68.57(15) . . ?
O71 Tb55 O87 82.80(16) . . ?
O71 Tb55 O94 90.20(16) . . ?
O71 Tb55 N62 70.92(18) . . ?
O73 Tb55 O86 86.03(15) . . ?
O73 Tb55 O87 137.13(15) . . ?
O73 Tb55 N62 66.99(18) . . ?
O74 Tb55 O73 82.34(17) . . ?
O74 Tb55 O86 150.64(15) . . ?
O74 Tb55 O87 131.82(16) . . ?
O74 Tb55 N62 65.89(18) . . ?
O83 Tb55 O73 74.74(17) . . ?
O83 Tb55 O74 79.20(15) . . ?
O83 Tb55 O86 71.75(14) . . ?
O83 Tb55 O87 86.20(15) . . ?
O83 Tb55 N62 130.46(18) . . ?
O86 Tb55 N62 132.57(16) . . ?
O87 Tb55 O86 51.32(13) . . ?
O87 Tb55 N62 143.32(17) . . ?
O94 Tb55 O73 153.50(15) . . ?
O94 Tb55 O74 83.08(16) . . ?
O94 Tb55 O83 123.74(16) . . ?
O94 Tb55 O86 116.54(14) . . ?
O94 Tb55 O87 67.65(14) . . ?
O94 Tb55 N62 86.86(17) . . ?
O56 Tb56 O77 152.16(16) . . ?
O56 Tb56 O79 75.15(15) . . ?
O56 Tb56 O81 126.75(15) . . ?
O56 Tb56 O88 80.81(15) . . ?
O56 Tb56 O89 130.71(15) . . ?
O56 Tb56 N64 88.20(17) . . ?
O75 Tb56 O56 78.19(16) . . ?
O75 Tb56 O77 85.36(16) . . ?
O75 Tb56 O78 129.87(17) . . ?
O75 Tb56 O79 75.56(15) . . ?
O75 Tb56 O81 81.81(15) . . ?
O75 Tb56 O88 146.07(16) . . ?
O75 Tb56 O89 149.84(15) . . ?
O75 Tb56 N64 69.59(18) . . ?
O77 Tb56 O79 122.31(16) . . ?
O77 Tb56 O81 71.77(16) . . ?
O77 Tb56 O88 123.19(15) . . ?
O77 Tb56 O89 70.89(15) . . ?
O77 Tb56 N64 64.90(18) . . ?
O78 Tb56 O56 75.58(17) . . ?
O78 Tb56 O77 98.99(18) . . ?
O78 Tb56 O79 134.76(15) . . ?
O78 Tb56 O81 147.10(15) . . ?
O78 Tb56 O88 68.41(15) . . ?
O78 Tb56 O89 73.74(16) . . ?
O78 Tb56 N64 67.65(17) . . ?
O79 Tb56 N64 143.79(17) . . ?
O81 Tb56 O79 52.11(13) . . ?
O81 Tb56 O89 73.41(14) . . ?
O81 Tb56 N64 129.07(16) . . ?
O88 Tb56 O79 73.46(14) . . ?
O88 Tb56 O81 89.89(14) . . ?
O88 Tb56 O89 52.30(13) . . ?
O88 Tb56 N64 136.06(17) . . ?
O89 Tb56 O79 101.25(14) . . ?
O89 Tb56 N64 113.75(17) . . ?
O67 Zn51 O70 131.20(19) . . ?
O67 Zn51 N60 88.6(2) . . ?
O69 Zn51 O67 107.83(19) . . ?
O69 Zn51 O70 118.26(19) . . ?
O69 Zn51 N60 84.2(2) . . ?
O70 Zn51 N60 81.2(2) . . ?
O92 Zn51 O67 94.8(2) . . ?
O92 Zn51 O69 108.7(2) . . ?
O92 Zn51 O70 85.4(2) . . ?
O92 Zn51 N60 164.8(2) . . ?
O63 Zn52 O85 95.42(17) . . ?
O63 Zn52 N58 90.1(2) . . ?
O65 Zn52 O63 148.38(18) . . ?
O65 Zn52 O85 87.65(18) . . ?
O65 Zn52 N58 79.9(2) . . ?
O85 Zn52 N58 164.1(2) . . ?
O89 Zn52 O63 113.52(17) . . ?
O89 Zn52 O65 98.04(18) . . ?
O89 Zn52 O85 87.48(18) . . ?
O89 Zn52 N58 104.0(2) . . ?
C101 O51 Tb51 137.9(5) . . ?
N51 O52 Tb52 119.1(4) . . ?
Tb51 O53 H53 113.3 . . ?
C112 O53 Tb51 123.7(4) . . ?
C112 O53 H53 109.5 . . ?
Tb51 O54 H54 122.9 . . ?
C114 O54 Tb51 127.2(5) . . ?
C114 O54 H54 109.5 . . ?
C115 O55 Tb52 135.3(5) . . ?
N53 O56 Tb56 115.7(4) . . ?
Tb52 O57 H57 122.8 . . ?
C126 O57 Tb52 125.7(4) . . ?
C126 O57 H57 109.5 . . ?
C128 O58 Tb52 127.3(4) . . ?
C129 O59 Tb53 140.2(5) . . ?
N55 O60 H60 109.5 . . ?
C140 O61 Tb53 124.3(5) . . ?
Tb53 O62 H62 117.4 . . ?
C142 O62 Tb53 122.1(5) . . ?
C142 O62 H62 109.5 . . ?
Zn52 O63 Tb54 117.87(19) . . ?
C143 O63 Tb54 125.4(3) . . ?
C143 O63 Zn52 116.5(3) . . ?
N57 O64 H64 109.5 . . ?
C154 O65 Zn52 115.1(4) . . ?
C156 O66 H66 109.5 . . ?
Zn51 O67 Tb54 121.5(2) . . ?
C157 O67 Tb54 121.6(4) . . ?
C157 O67 Zn51 116.8(4) . . ?
N59 O68 H68 109.5 . . ?
C168 O69 Zn51 112.0(4) . . ?
Zn51 O70 H70 106.5 . . ?
C170 O70 Zn51 114.0(4) . . ?
C170 O70 H70 109.5 . . ?
C171 O71 Tb55 147.6(5) . . ?
N61 O72 Tb51 118.3(4) . . ?
Tb55 O73 H73A 122.3 . . ?
C182 O73 Tb55 122.0(4) . . ?
C182 O73 H73A 109.5 . . ?
Tb55 O74 H74 112.6 . . ?
C184 O74 Tb55 124.6(5) . . ?
C184 O74 H74 109.5 . . ?
C185 O75 Tb56 140.0(4) . . ?
C196 O77 Tb56 126.1(4) . . ?
Tb56 O78 H78 125.5 . . ?
C198 O78 Tb56 124.1(4) . . ?
C198 O78 H78 109.5 . . ?
Tb52 O79 Tb56 163.71(19) . . ?
C901 O79 Tb52 93.5(4) . . ?
C901 O79 Tb56 93.6(4) . . ?
Tb52 O80 Tb51 160.65(18) . . ?
C901 O80 Tb51 91.0(3) . . ?
C901 O80 Tb52 93.4(3) . . ?
Tb51 O81 Tb56 164.9(2) . . ?
C901 O81 Tb51 95.2(4) . . ?
C901 O81 Tb56 95.2(4) . . ?
C902 O82 Tb52 95.8(4) . . ?
Tb55 O83 Tb52 152.1(2) . . ?
C902 O83 Tb52 93.9(4) . . ?
C902 O83 Tb55 113.6(4) . . ?
C902 O84 Tb53 121.8(4) . . ?
Zn52 O85 Tb51 140.72(18) . . ?
C903 O85 Tb51 90.8(4) . . ?
C903 O85 Zn52 122.5(4) . . ?
Tb51 O86 Tb55 170.48(19) . . ?
C903 O86 Tb51 98.2(4) . . ?
C903 O86 Tb55 90.1(3) . . ?
Tb54 O87 Tb55 109.18(16) . . ?
C903 O87 Tb54 150.2(4) . . ?
C903 O87 Tb55 99.6(4) . . ?
Tb56 O88 Tb53 153.92(19) . . ?
C904 O88 Tb53 95.7(3) . . ?
C904 O88 Tb56 96.4(3) . . ?
Zn52 O89 Tb56 143.4(2) . . ?
C904 O89 Tb56 92.8(4) . . ?
C904 O89 Zn52 120.2(4) . . ?
Tb54 O90 Tb53 111.49(16) . . ?
C904 O90 Tb53 93.0(3) . . ?
C904 O90 Tb54 135.7(4) . . ?
Tb54 O91 Tb53 111.01(16) . . ?
C905 O91 Tb53 91.1(4) . . ?
C905 O91 Tb54 128.5(4) . . ?
C905 O92 Zn51 121.8(5) . . ?
C905 O93 Tb53 99.0(4) . . ?
Tb54 O94 H94 121(5) . . ?
Tb55 O94 Tb54 111.99(16) . . ?
Tb55 O94 H94 116(5) . . ?
O52 N51 H51 134(5) . . ?
C107 N51 O52 126.0(7) . . ?
C107 N51 H51 98(5) . . ?
C110 N52 Tb51 110.5(4) . . ?
C110 N52 C111 111.0(6) . . ?
C111 N52 Tb51 112.8(4) . . ?
C113 N52 Tb51 106.0(4) . . ?
C113 N52 C110 106.7(6) . . ?
C113 N52 C111 109.6(6) . . ?
O56 N53 H53C 122(4) . . ?
C121 N53 O56 125.8(6) . . ?
C121 N53 H53C 112(4) . . ?
C124 N54 Tb52 114.7(4) . . ?
C125 N54 Tb52 109.8(4) . . ?
C125 N54 C124 109.9(6) . . ?
C127 N54 Tb52 104.8(4) . . ?
C127 N54 C124 108.8(6) . . ?
C127 N54 C125 108.5(6) . . ?
O60 N55 H55 130(5) . . ?
C135 N55 O60 124.6(7) . . ?
C135 N55 H55 106(5) . . ?
C138 N56 Tb53 110.3(5) . . ?
C139 N56 Tb53 104.3(5) . . ?
C139 N56 C138 107.6(6) . . ?
C141 N56 Tb53 113.1(5) . . ?
C141 N56 C138 112.5(7) . . ?
C141 N56 C139 108.5(8) . . ?
O64 N57 Tb54 114.0(4) . . ?
C149 N57 Tb54 134.5(5) . . ?
C149 N57 O64 111.0(6) . . ?
C152 N58 Zn52 112.0(4) . . ?
C153 N58 Zn52 102.0(5) . . ?
C153 N58 C152 111.2(6) . . ?
C153 N58 C155 114.3(7) . . ?
C155 N58 Zn52 107.5(5) . . ?
C155 N58 C152 109.7(7) . . ?
O68 N59 Tb54 121.8(4) . . ?
C163 N59 Tb54 127.1(5) . . ?
C163 N59 O68 111.0(6) . . ?
C166 N60 Zn51 112.6(4) . . ?
C167 N60 Zn51 103.3(5) . . ?
C167 N60 C166 111.1(6) . . ?
C167 N60 C169 111.6(5) . . ?
C169 N60 Zn51 105.3(5) . . ?
C169 N60 C166 112.4(6) . . ?
O72 N61 H61A 130(5) . . ?
C177 N61 O72 124.5(6) . . ?
C177 N61 H61A 105(5) . . ?
C180 N62 Tb55 112.2(5) . . ?
C180 N62 C181 109.4(7) . . ?
C180 N62 C183 105.4(6) . . ?
C181 N62 Tb55 109.4(5) . . ?
C181 N62 C183 113.8(7) . . ?
C183 N62 Tb55 106.7(5) . . ?
O76 N63 H63 131(5) . . ?
C191 N63 O76 124.7(6) . . ?
C191 N63 H63 104(5) . . ?
C194 N64 Tb56 111.8(4) . . ?
C194 N64 C195 109.0(5) . . ?
C194 N64 C197 109.3(6) . . ?
C195 N64 Tb56 110.4(4) . . ?
C197 N64 Tb56 107.7(4) . . ?
C197 N64 C195 108.5(6) . . ?
O51 C101 C102 118.8(7) . . ?
O51 C101 C106 121.7(7) . . ?
C106 C101 C102 119.5(7) . . ?
C101 C102 C110 120.2(6) . . ?
C103 C102 C101 120.4(8) . . ?
C103 C102 C110 119.4(7) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.6(8) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 C105 118.8(7) . . ?
C103 C104 C109 120.8(9) . . ?
C105 C104 C109 120.4(9) . . ?
C104 C105 H105 119.2 . . ?
C104 C105 C106 121.7(8) . . ?
C106 C105 H105 119.2 . . ?
C101 C106 C105 119.0(8) . . ?
C101 C106 C107 122.5(7) . . ?
C105 C106 C107 118.5(8) . . ?
N51 C107 C106 118.0(7) . . ?
N51 C107 C108 117.9(7) . . ?
C106 C107 C108 124.0(7) . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C104 C109 H10F 109.5 . . ?
C104 C109 H10G 109.5 . . ?
C104 C109 H10H 109.5 . . ?
H10F C109 H10G 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
N52 C110 C102 114.0(6) . . ?
N52 C110 H11C 108.7 . . ?
N52 C110 H11D 108.7 . . ?
C102 C110 H11C 108.7 . . ?
C102 C110 H11D 108.7 . . ?
H11C C110 H11D 107.6 . . ?
N52 C111 H11E 109.2 . . ?
N52 C111 H11F 109.2 . . ?
H11E C111 H11F 107.9 . . ?
C112 C111 N52 112.0(6) . . ?
C112 C111 H11E 109.2 . . ?
C112 C111 H11F 109.2 . . ?
O53 C112 C111 107.6(6) . . ?
O53 C112 H11G 110.2 . . ?
O53 C112 H11H 110.2 . . ?
C111 C112 H11G 110.2 . . ?
C111 C112 H11H 110.2 . . ?
H11G C112 H11H 108.5 . . ?
N52 C113 H11I 109.3 . . ?
N52 C113 H11J 109.3 . . ?
N52 C113 C114 111.4(6) . . ?
H11I C113 H11J 108.0 . . ?
C114 C113 H11I 109.3 . . ?
C114 C113 H11J 109.3 . . ?
O54 C114 C113 108.0(6) . . ?
O54 C114 H11K 110.1 . . ?
O54 C114 H11L 110.1 . . ?
C113 C114 H11K 110.1 . . ?
C113 C114 H11L 110.1 . . ?
H11K C114 H11L 108.4 . . ?
O55 C115 C116 119.8(7) . . ?
O55 C115 C120 121.5(7) . . ?
C116 C115 C120 118.6(6) . . ?
C115 C116 C124 117.4(6) . . ?
C117 C116 C115 120.6(8) . . ?
C117 C116 C124 122.0(7) . . ?
C116 C117 H117 119.4 . . ?
C116 C117 C118 121.3(8) . . ?
C118 C117 H117 119.4 . . ?
C117 C118 C123 121.0(9) . . ?
C119 C118 C117 117.6(7) . . ?
C119 C118 C123 121.4(9) . . ?
C118 C119 H119 118.6 . . ?
C118 C119 C120 122.9(8) . . ?
C120 C119 H119 118.6 . . ?
C115 C120 C121 121.8(6) . . ?
C119 C120 C115 118.7(7) . . ?
C119 C120 C121 119.4(7) . . ?
N53 C121 C120 117.5(7) . . ?
N53 C121 C122 119.8(7) . . ?
C120 C121 C122 122.6(6) . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C118 C123 H12F 109.5 . . ?
C118 C123 H12G 109.5 . . ?
C118 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
N54 C124 C116 115.1(6) . . ?
N54 C124 H12I 108.5 . . ?
N54 C124 H12J 108.5 . . ?
C116 C124 H12I 108.5 . . ?
C116 C124 H12J 108.5 . . ?
H12I C124 H12J 107.5 . . ?
N54 C125 H12K 109.1 . . ?
N54 C125 H12L 109.1 . . ?
N54 C125 C126 112.4(6) . . ?
H12K C125 H12L 107.9 . . ?
C126 C125 H12K 109.1 . . ?
C126 C125 H12L 109.1 . . ?
O57 C126 C125 107.7(6) . . ?
O57 C126 H12M 110.2 . . ?
O57 C126 H12N 110.2 . . ?
C125 C126 H12M 110.2 . . ?
C125 C126 H12N 110.2 . . ?
H12M C126 H12N 108.5 . . ?
N54 C127 H12O 109.3 . . ?
N54 C127 H12P 109.3 . . ?
N54 C127 C128 111.4(7) . . ?
H12O C127 H12P 108.0 . . ?
C128 C127 H12O 109.3 . . ?
C128 C127 H12P 109.3 . . ?
O58 C128 C127 107.8(6) . . ?
O58 C128 H12Q 110.2 . . ?
O58 C128 H12R 110.2 . . ?
C127 C128 H12Q 110.2 . . ?
C127 C128 H12R 110.2 . . ?
H12Q C128 H12R 108.5 . . ?
O59 C129 C130 118.8(8) . . ?
O59 C129 C134 122.8(8) . . ?
C134 C129 C130 118.4(7) . . ?
C129 C130 C138 121.6(8) . . ?
C131 C130 C129 119.0(10) . . ?
C131 C130 C138 119.2(10) . . ?
C130 C131 H131 118.3 . . ?
C130 C131 C132 123.4(11) . . ?
C132 C131 H131 118.3 . . ?
C131 C132 C137 123.0(12) . . ?
C133 C132 C131 115.3(11) . . ?
C133 C132 C137 121.7(13) . . ?
C132 C133 H133 119.1 . . ?
C132 C133 C134 121.8(11) . . ?
C134 C133 H133 119.1 . . ?
C129 C134 C133 121.6(10) . . ?
C129 C134 C135 120.2(8) . . ?
C133 C134 C135 118.2(9) . . ?
N55 C135 C134 119.3(8) . . ?
N55 C135 C136 119.1(9) . . ?
C134 C135 C136 121.4(8) . . ?
C135 C136 H13C 109.5 . . ?
C135 C136 H13D 109.5 . . ?
C135 C136 H13E 109.5 . . ?
H13C C136 H13D 109.5 . . ?
H13C C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C132 C137 H13F 109.5 . . ?
C132 C137 H13G 109.5 . . ?
C132 C137 H13H 109.5 . . ?
H13F C137 H13G 109.5 . . ?
H13F C137 H13H 109.5 . . ?
H13G C137 H13H 109.5 . . ?
N56 C138 H13I 108.5 . . ?
N56 C138 H13J 108.5 . . ?
C130 C138 N56 115.2(8) . . ?
C130 C138 H13I 108.5 . . ?
C130 C138 H13J 108.5 . . ?
H13I C138 H13J 107.5 . . ?
N56 C139 H13K 109.0 . . ?
N56 C139 H13L 109.0 . . ?
N56 C139 C140 112.8(7) . . ?
H13K C139 H13L 107.8 . . ?
C140 C139 H13K 109.0 . . ?
C140 C139 H13L 109.0 . . ?
O61 C140 C139 110.8(7) . . ?
O61 C140 H14C 109.5 . . ?
O61 C140 H14D 109.5 . . ?
C139 C140 H14C 109.5 . . ?
C139 C140 H14D 109.5 . . ?
H14C C140 H14D 108.1 . . ?
N56 C141 H14E 108.4 . . ?
N56 C141 H14F 108.4 . . ?
N56 C141 C142 115.3(8) . . ?
H14E C141 H14F 107.5 . . ?
C142 C141 H14E 108.4 . . ?
C142 C141 H14F 108.4 . . ?
O62 C142 C141 112.4(9) . . ?
O62 C142 H14G 109.1 . . ?
O62 C142 H14H 109.1 . . ?
C141 C142 H14G 109.1 . . ?
C141 C142 H14H 109.1 . . ?
H14G C142 H14H 107.9 . . ?
O63 C143 C144 119.8(6) . . ?
O63 C143 C148 120.3(6) . . ?
C144 C143 C148 119.9(6) . . ?
C143 C144 C145 118.7(8) . . ?
C143 C144 C152 120.9(7) . . ?
C145 C144 C152 120.4(8) . . ?
C144 C145 H145 118.3 . . ?
C146 C145 C144 123.4(8) . . ?
C146 C145 H145 118.3 . . ?
C145 C146 C151 121.9(9) . . ?
C147 C146 C145 117.1(7) . . ?
C147 C146 C151 120.9(9) . . ?
C146 C147 H147 118.6 . . ?
C146 C147 C148 122.8(8) . . ?
C148 C147 H147 118.6 . . ?
C143 C148 C149 123.8(6) . . ?
C147 C148 C143 118.0(7) . . ?
C147 C148 C149 118.1(7) . . ?
N57 C149 C148 117.3(7) . . ?
N57 C149 C150 121.1(7) . . ?
C148 C149 C150 121.5(7) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C146 C151 H15D 109.5 . . ?
C146 C151 H15E 109.5 . . ?
C146 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N58 C152 H15G 109.1 . . ?
N58 C152 H15H 109.1 . . ?
C144 C152 N58 112.4(7) . . ?
C144 C152 H15G 109.1 . . ?
C144 C152 H15H 109.1 . . ?
H15G C152 H15H 107.9 . . ?
N58 C153 H15I 109.7 . . ?
N58 C153 H15J 109.7 . . ?
N58 C153 C154 110.0(6) . . ?
H15I C153 H15J 108.2 . . ?
C154 C153 H15I 109.7 . . ?
C154 C153 H15J 109.7 . . ?
O65 C154 C153 111.0(5) . . ?
O65 C154 H15K 109.4 . . ?
O65 C154 H15L 109.4 . . ?
C153 C154 H15K 109.4 . . ?
C153 C154 H15L 109.4 . . ?
H15K C154 H15L 108.0 . . ?
N58 C155 H15M 106.6 . . ?
N58 C155 H15N 106.6 . . ?
N58 C155 C156 122.9(12) . . ?
H15M C155 H15N 106.6 . . ?
C156 C155 H15M 106.6 . . ?
C156 C155 H15N 106.6 . . ?
O66 C156 H15O 111.9 . . ?
O66 C156 H15P 111.9 . . ?
C155 C156 O66 99.6(13) . . ?
C155 C156 H15O 111.9 . . ?
C155 C156 H15P 111.9 . . ?
H15O C156 H15P 109.6 . . ?
O67 C157 C158 120.9(7) . . ?
O67 C157 C162 120.2(7) . . ?
C158 C157 C162 118.9(7) . . ?
C157 C158 C166 117.6(7) . . ?
C159 C158 C157 120.0(8) . . ?
C159 C158 C166 122.3(7) . . ?
C158 C159 H159 118.7 . . ?
C160 C159 C158 122.6(8) . . ?
C160 C159 H159 118.7 . . ?
C159 C160 C161 118.2(8) . . ?
C159 C160 C165 120.8(8) . . ?
C161 C160 C165 120.9(9) . . ?
C160 C161 H161 119.3 . . ?
C160 C161 C162 121.4(8) . . ?
C162 C161 H161 119.3 . . ?
C157 C162 C161 118.4(8) . . ?
C157 C162 C163 123.5(7) . . ?
C161 C162 C163 118.0(7) . . ?
N59 C163 C162 118.0(7) . . ?
N59 C163 C164 121.6(8) . . ?
C164 C163 C162 120.3(8) . . ?
C163 C164 H16A 109.5 . . ?
C163 C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
H16A C164 H16B 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C160 C165 H16D 109.5 . . ?
C160 C165 H16E 109.5 . . ?
C160 C165 H16F 109.5 . . ?
H16D C165 H16E 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
N60 C166 C158 112.8(7) . . ?
N60 C166 H16G 109.0 . . ?
N60 C166 H16H 109.0 . . ?
C158 C166 H16G 109.0 . . ?
C158 C166 H16H 109.0 . . ?
H16G C166 H16H 107.8 . . ?
N60 C167 H16I 109.5 . . ?
N60 C167 H16J 109.5 . . ?
N60 C167 C168 110.8(6) . . ?
H16I C167 H16J 108.1 . . ?
C168 C167 H16I 109.5 . . ?
C168 C167 H16J 109.5 . . ?
O69 C168 C167 111.7(6) . . ?
O69 C168 H16K 109.3 . . ?
O69 C168 H16L 109.3 . . ?
C167 C168 H16K 109.3 . . ?
C167 C168 H16L 109.3 . . ?
H16K C168 H16L 107.9 . . ?
N60 C169 H16M 109.4 . . ?
N60 C169 H16N 109.4 . . ?
N60 C169 C170 111.4(6) . . ?
H16M C169 H16N 108.0 . . ?
C170 C169 H16M 109.4 . . ?
C170 C169 H16N 109.4 . . ?
O70 C170 C169 109.7(6) . . ?
O70 C170 H17A 109.7 . . ?
O70 C170 H17B 109.7 . . ?
C169 C170 H17A 109.7 . . ?
C169 C170 H17B 109.7 . . ?
H17A C170 H17B 108.2 . . ?
O71 C171 C172 120.3(7) . . ?
O71 C171 C176 122.6(7) . . ?
C172 C171 C176 117.1(7) . . ?
C171 C172 C180 120.7(7) . . ?
C173 C172 C171 120.7(9) . . ?
C173 C172 C180 118.6(8) . . ?
C172 C173 H173 118.9 . . ?
C172 C173 C174 122.1(10) . . ?
C174 C173 H173 118.9 . . ?
C173 C174 C179 120.5(11) . . ?
C175 C174 C173 118.4(9) . . ?
C175 C174 C179 121.0(12) . . ?
C174 C175 H175 119.3 . . ?
C174 C175 C176 121.3(10) . . ?
C176 C175 H175 119.3 . . ?
C171 C176 C177 120.8(7) . . ?
C175 C176 C171 120.2(9) . . ?
C175 C176 C177 118.9(8) . . ?
N61 C177 C176 118.7(7) . . ?
N61 C177 C178 120.3(8) . . ?
C176 C177 C178 121.1(8) . . ?
C177 C178 H17C 109.5 . . ?
C177 C178 H17D 109.5 . . ?
C177 C178 H17E 109.5 . . ?
H17C C178 H17D 109.5 . . ?
H17C C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
C174 C179 H17F 109.5 . . ?
C174 C179 H17G 109.5 . . ?
C174 C179 H17H 109.5 . . ?
H17F C179 H17G 109.5 . . ?
H17F C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
N62 C180 C172 117.8(6) . . ?
N62 C180 H18A 107.9 . . ?
N62 C180 H18B 107.9 . . ?
C172 C180 H18A 107.9 . . ?
C172 C180 H18B 107.9 . . ?
H18A C180 H18B 107.2 . . ?
N62 C181 H18C 108.9 . . ?
N62 C181 H18D 108.9 . . ?
N62 C181 C182 113.5(7) . . ?
H18C C181 H18D 107.7 . . ?
C182 C181 H18C 108.9 . . ?
C182 C181 H18D 108.9 . . ?
O73 C182 C181 110.4(7) . . ?
O73 C182 H18E 109.6 . . ?
O73 C182 H18F 109.6 . . ?
C181 C182 H18E 109.6 . . ?
C181 C182 H18F 109.6 . . ?
H18E C182 H18F 108.1 . . ?
N62 C183 H18G 108.6 . . ?
N62 C183 H18H 108.6 . . ?
H18G C183 H18H 107.6 . . ?
C184 C183 N62 114.7(7) . . ?
C184 C183 H18G 108.6 . . ?
C184 C183 H18H 108.6 . . ?
O74 C184 H18I 109.5 . . ?
O74 C184 H18J 109.5 . . ?
C183 C184 O74 110.7(7) . . ?
C183 C184 H18I 109.5 . . ?
C183 C184 H18J 109.5 . . ?
H18I C184 H18J 108.1 . . ?
O75 C185 C186 122.2(6) . . ?
O75 C185 C190 120.0(6) . . ?
C186 C185 C190 117.8(6) . . ?
C185 C186 C187 120.0(7) . . ?
C185 C186 C194 123.0(6) . . ?
C187 C186 C194 116.9(6) . . ?
C186 C187 H187 118.8 . . ?
C188 C187 C186 122.4(7) . . ?
C188 C187 H187 118.8 . . ?
C187 C188 C189 118.0(6) . . ?
C187 C188 C193 120.8(7) . . ?
C189 C188 C193 121.2(7) . . ?
C188 C189 H189 119.0 . . ?
C188 C189 C190 121.9(7) . . ?
C190 C189 H189 119.0 . . ?
C185 C190 C191 121.5(6) . . ?
C189 C190 C185 119.7(7) . . ?
C189 C190 C191 118.7(6) . . ?
N63 C191 C190 117.7(6) . . ?
N63 C191 C192 119.2(7) . . ?
C190 C191 C192 123.1(6) . . ?
C191 C192 H19B 109.5 . . ?
C191 C192 H19C 109.5 . . ?
C191 C192 H19D 109.5 . . ?
H19B C192 H19C 109.5 . . ?
H19B C192 H19D 109.5 . . ?
H19C C192 H19D 109.5 . . ?
C188 C193 H19E 109.5 . . ?
C188 C193 H19F 109.5 . . ?
C188 C193 H19G 109.5 . . ?
H19E C193 H19F 109.5 . . ?
H19E C193 H19G 109.5 . . ?
H19F C193 H19G 109.5 . . ?
N64 C194 C186 116.2(6) . . ?
N64 C194 H19H 108.2 . . ?
N64 C194 H19I 108.2 . . ?
C186 C194 H19H 108.2 . . ?
C186 C194 H19I 108.2 . . ?
H19H C194 H19I 107.4 . . ?
N64 C195 H19J 109.4 . . ?
N64 C195 H19K 109.4 . . ?
N64 C195 C196 111.1(5) . . ?
H19J C195 H19K 108.0 . . ?
C196 C195 H19J 109.4 . . ?
C196 C195 H19K 109.4 . . ?
O77 C196 C195 108.7(5) . . ?
O77 C196 H19L 110.0 . . ?
O77 C196 H19M 110.0 . . ?
C195 C196 H19L 110.0 . . ?
C195 C196 H19M 110.0 . . ?
H19L C196 H19M 108.3 . . ?
N64 C197 H19N 109.7 . . ?
N64 C197 H19O 109.7 . . ?
N64 C197 C198 110.0(6) . . ?
H19N C197 H19O 108.2 . . ?
C198 C197 H19N 109.7 . . ?
C198 C197 H19O 109.7 . . ?
O78 C198 C197 108.4(6) . . ?
O78 C198 H19P 110.0 . . ?
O78 C198 H19Q 110.0 . . ?
C197 C198 H19P 110.0 . . ?
C197 C198 H19Q 110.0 . . ?
H19P C198 H19Q 108.4 . . ?
O79 C901 O81 119.0(6) . . ?
O80 C901 O79 119.8(5) . . ?
O80 C901 O81 121.1(6) . . ?
O82 C902 O83 115.7(6) . . ?
O84 C902 O82 125.5(6) . . ?
O84 C902 O83 118.7(6) . . ?
O86 C903 O85 117.4(6) . . ?
O87 C903 O85 123.8(6) . . ?
O87 C903 O86 118.8(6) . . ?
O89 C904 O88 117.9(5) . . ?
O89 C904 O90 124.0(6) . . ?
O90 C904 O88 118.0(5) . . ?
O91 C905 O93 116.7(6) . . ?
O92 C905 O91 123.0(7) . . ?
O92 C905 O93 120.2(7) . . ?
O13 Zn1 O16 131.39(18) . . ?
O13 Zn1 N8 88.5(2) . . ?
O15 Zn1 O13 106.83(19) . . ?
O15 Zn1 O16 118.78(18) . . ?
O15 Zn1 N8 84.1(2) . . ?
O16 Zn1 N8 80.8(2) . . ?
O42 Zn1 O13 95.11(19) . . ?
O42 Zn1 O15 109.1(2) . . ?
O42 Zn1 O16 85.6(2) . . ?
O42 Zn1 N8 164.5(2) . . ?
O9 Zn2 O11 147.77(19) . . ?
O9 Zn2 O32 94.45(19) . . ?
O9 Zn2 N6 90.5(2) . . ?
O11 Zn2 O32 88.42(19) . . ?
O11 Zn2 N6 79.5(2) . . ?
O32 Zn2 N6 164.2(2) . . ?
O38 Zn2 O9 112.82(17) . . ?
O38 Zn2 O11 99.34(18) . . ?
O38 Zn2 O32 88.47(18) . . ?
O38 Zn2 N6 103.4(2) . . ?
C1 O1 Tb1 135.2(4) . . ?
N1 O2 Tb5 115.5(4) . . ?
Tb1 O3 H3 121.1 . . ?
C12 O3 Tb1 127.0(4) . . ?
C12 O3 H3 109.5 . . ?
C14 O4 Tb1 126.6(4) . . ?
C15 O5 Tb2 146.0(4) . . ?
N3 O6 Tb6 119.0(4) . . ?
Tb2 O7 H7 128.5 . . ?
C26 O7 Tb2 120.2(4) . . ?
C26 O7 H7 109.5 . . ?
C28 O8 Tb2 126.0(4) . . ?
Zn2 O9 Tb3 118.57(19) . . ?
C29 O9 Tb3 123.8(4) . . ?
C29 O9 Zn2 117.2(4) . . ?
N5 O10 H10 109.5 . . ?
C40 O11 Zn2 115.7(4) . . ?
C42 O12 H12 109.5 . . ?
Zn1 O13 Tb3 121.80(19) . . ?
C43 O13 Tb3 121.8(4) . . ?
C43 O13 Zn1 116.1(4) . . ?
N7 O14 H14 109.5 . . ?
C54 O15 Zn1 112.5(4) . . ?
Zn1 O16 H16 105.1 . . ?
C56 O16 Zn1 114.5(4) . . ?
C56 O16 H16 109.5 . . ?
C57 O17 Tb4 140.7(5) . . ?
N9 O18 H18 109.5 . . ?
Tb4 O19 H19 121.1 . . ?
C68 O19 Tb4 123.0(5) . . ?
C68 O19 H19 109.5 . . ?
C70 O20 Tb4 124.2(4) . . ?
C71 O21 Tb5 139.6(5) . . ?
Tb5 O23 H23 121.5 . . ?
C82 O23 Tb5 123.8(4) . . ?
C82 O23 H23 109.5 . . ?
Tb5 O24 H24 122.6 . . ?
C84 O24 Tb5 126.9(4) . . ?
C84 O24 H24 109.5 . . ?
C85 O25 Tb6 141.0(5) . . ?
N13 O26 Tb1 118.1(4) . . ?
Tb6 O27 H27 119.9 . . ?
C96 O27 Tb6 127.3(5) . . ?
C96 O27 H27 109.5 . . ?
Tb6 O28 H28 116.7 . . ?
C98 O28 Tb6 123.4(4) . . ?
C98 O28 H28 109.5 . . ?
Tb6 O29 Tb5 164.8(2) . . ?
C801 O29 Tb5 95.1(4) . . ?
C801 O29 Tb6 94.9(4) . . ?
Tb1 O30 Tb6 160.90(18) . . ?
C801 O30 Tb1 94.4(3) . . ?
C801 O30 Tb6 91.1(3) . . ?
Tb1 O31 Tb5 163.79(18) . . ?
C801 O31 Tb1 93.9(4) . . ?
C801 O31 Tb5 93.3(4) . . ?
Zn2 O32 Tb6 139.15(19) . . ?
C802 O32 Tb6 91.6(4) . . ?
C802 O32 Zn2 123.0(4) . . ?
Tb6 O33 Tb2 171.04(19) . . ?
C802 O33 Tb2 90.7(3) . . ?
C802 O33 Tb6 96.8(3) . . ?
Tb3 O34 Tb2 109.25(15) . . ?
C802 O34 Tb2 100.8(4) . . ?
C802 O34 Tb3 149.0(4) . . ?
Tb2 O35 Tb1 151.6(2) . . ?
C803 O35 Tb1 93.8(3) . . ?
C803 O35 Tb2 114.2(3) . . ?
C803 O36 Tb1 96.3(4) . . ?
C803 O37 Tb4 121.3(4) . . ?
Zn2 O38 Tb5 142.4(2) . . ?
C804 O38 Tb5 92.7(4) . . ?
C804 O38 Zn2 121.3(4) . . ?
Tb5 O39 Tb4 154.5(2) . . ?
C804 O39 Tb4 95.7(3) . . ?
C804 O39 Tb5 96.4(3) . . ?
Tb3 O40 Tb4 111.80(15) . . ?
C804 O40 Tb3 137.6(4) . . ?
C804 O40 Tb4 92.7(3) . . ?
Tb3 O41 Tb4 111.43(16) . . ?
C805 O41 Tb3 128.8(4) . . ?
C805 O41 Tb4 91.0(4) . . ?
C805 O42 Zn1 122.5(5) . . ?
C805 O43 Tb4 99.6(4) . . ?
Tb2 O44 Tb3 112.30(17) . . ?
Tb2 O44 H44 119(5) . . ?
Tb3 O44 H44 114(5) . . ?
C201 O201 H201 109.5 . . ?
C202 O202 H202 109.5 . . ?
O2 N1 H1 126(5) . . ?
C7 N1 O2 126.4(6) . . ?
C7 N1 H1 108(5) . . ?
C10 N2 Tb1 114.0(4) . . ?
C11 N2 Tb1 109.8(4) . . ?
C11 N2 C10 110.6(6) . . ?
C11 N2 C13 108.8(6) . . ?
C13 N2 Tb1 105.5(4) . . ?
C13 N2 C10 107.9(6) . . ?
O6 N3 H3A 120(6) . . ?
C21 N3 O6 125.0(6) . . ?
C21 N3 H3A 112(6) . . ?
C24 N4 Tb2 111.8(4) . . ?
C24 N4 C25 110.1(6) . . ?
C24 N4 C27 105.4(5) . . ?
C25 N4 Tb2 109.9(4) . . ?
C25 N4 C27 113.6(6) . . ?
C27 N4 Tb2 105.9(4) . . ?
O10 N5 Tb3 113.9(4) . . ?
C35 N5 Tb3 135.5(6) . . ?
C35 N5 O10 110.2(6) . . ?
C38 N6 Zn2 112.5(4) . . ?
C39 N6 Zn2 101.2(5) . . ?
C39 N6 C38 111.2(6) . . ?
C41 N6 Zn2 109.4(4) . . ?
C41 N6 C38 108.4(7) . . ?
C41 N6 C39 114.1(6) . . ?
O14 N7 Tb3 121.2(4) . . ?
C49 N7 Tb3 127.9(5) . . ?
C49 N7 O14 110.6(6) . . ?
C52 N8 Zn1 112.6(4) . . ?
C53 N8 Zn1 102.9(4) . . ?
C53 N8 C52 111.6(6) . . ?
C55 N8 Zn1 106.7(5) . . ?
C55 N8 C52 110.8(6) . . ?
C55 N8 C53 112.0(5) . . ?
O18 N9 H9 122(6) . . ?
C63 N9 O18 124.8(7) . . ?
C63 N9 H9 113(6) . . ?
C66 N10 Tb4 110.1(5) . . ?
C67 N10 Tb4 112.3(5) . . ?
C67 N10 C66 110.9(7) . . ?
C69 N10 Tb4 103.9(5) . . ?
C69 N10 C66 109.2(6) . . ?
C69 N10 C67 110.2(7) . . ?
O22 N11 H11 119(6) . . ?
C77 N11 O22 126.4(6) . . ?
C77 N11 H11 114(6) . . ?
C80 N12 Tb5 111.6(5) . . ?
C80 N12 C81 109.3(6) . . ?
C80 N12 C83 109.4(6) . . ?
C81 N12 Tb5 106.6(4) . . ?
C81 N12 C83 109.9(6) . . ?
C83 N12 Tb5 110.0(5) . . ?
O26 N13 H13 124(6) . . ?
C91 N13 O26 125.1(7) . . ?
C91 N13 H13 111(6) . . ?
C94 N14 Tb6 110.9(4) . . ?
C95 N14 Tb6 107.5(5) . . ?
C95 N14 C94 108.0(6) . . ?
C95 N14 C97 108.1(6) . . ?
C97 N14 Tb6 112.4(4) . . ?
C97 N14 C94 109.8(6) . . ?
O1 C1 C2 120.1(7) . . ?
O1 C1 C6 122.0(6) . . ?
C2 C1 C6 117.7(6) . . ?
C1 C2 C10 117.3(7) . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 C10 121.9(8) . . ?
C2 C3 H3B 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3B 119.7 . . ?
C3 C4 C9 119.7(9) . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 C9 120.9(10) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.9(9) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 121.8(6) . . ?
C5 C6 C1 118.3(7) . . ?
C5 C6 C7 119.9(7) . . ?
N1 C7 C6 117.7(6) . . ?
N1 C7 C8 118.9(7) . . ?
C6 C7 C8 123.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C2 117.3(6) . . ?
N2 C10 H10A 108.0 . . ?
N2 C10 H10B 108.0 . . ?
C2 C10 H10A 108.0 . . ?
C2 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.2(6) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
O3 C12 C11 107.2(6) . . ?
O3 C12 H12A 110.3 . . ?
O3 C12 H12B 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
N2 C13 C14 112.1(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
O4 C14 C13 108.8(6) . . ?
O4 C14 H14A 109.9 . . ?
O4 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O5 C15 C16 120.1(7) . . ?
O5 C15 C20 121.8(7) . . ?
C20 C15 C16 118.1(7) . . ?
C15 C16 C24 119.6(7) . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 C24 120.3(7) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(8) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C23 121.0(9) . . ?
C19 C18 C17 118.2(8) . . ?
C19 C18 C23 120.9(10) . . ?
C18 C19 H19A 118.9 . . ?
C18 C19 C20 122.1(8) . . ?
C20 C19 H19A 118.9 . . ?
C15 C20 C19 119.4(7) . . ?
C15 C20 C21 122.3(7) . . ?
C19 C20 C21 118.3(8) . . ?
N3 C21 C20 118.2(7) . . ?
N3 C21 C22 119.2(7) . . ?
C20 C21 C22 122.7(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C16 118.3(6) . . ?
N4 C24 H24A 107.7 . . ?
N4 C24 H24B 107.7 . . ?
C16 C24 H24A 107.7 . . ?
C16 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
N4 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
N4 C25 C26 113.2(6) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
O7 C26 C25 109.7(6) . . ?
O7 C26 H26A 109.7 . . ?
O7 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 H27A 108.8 . . ?
N4 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 N4 113.9(6) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
O8 C28 C27 107.8(6) . . ?
O8 C28 H28A 110.1 . . ?
O8 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O9 C29 C30 119.9(7) . . ?
O9 C29 C34 119.9(7) . . ?
C30 C29 C34 120.2(7) . . ?
C29 C30 C31 118.6(8) . . ?
C29 C30 C38 121.1(6) . . ?
C31 C30 C38 120.2(8) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 C30 123.8(9) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C37 122.0(10) . . ?
C33 C32 C31 116.5(8) . . ?
C33 C32 C37 121.4(10) . . ?
C32 C33 H33 118.2 . . ?
C32 C33 C34 123.5(9) . . ?
C34 C33 H33 118.2 . . ?
C29 C34 C35 125.0(6) . . ?
C33 C34 C29 117.3(8) . . ?
C33 C34 C35 117.7(7) . . ?
N5 C35 C34 116.1(7) . . ?
N5 C35 C36 122.1(8) . . ?
C34 C35 C36 121.7(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.2 . . ?
N6 C38 H38B 109.2 . . ?
C30 C38 N6 112.2(7) . . ?
C30 C38 H38A 109.2 . . ?
C30 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N6 C39 H39A 110.0 . . ?
N6 C39 H39B 110.0 . . ?
N6 C39 C40 108.7(6) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
O11 C40 C39 109.7(5) . . ?
O11 C40 H40A 109.7 . . ?
O11 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N6 C41 H41A 107.8 . . ?
N6 C41 H41B 107.8 . . ?
N6 C41 C42 118.2(7) . . ?
H41A C41 H41B 107.1 . . ?
C42 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
O12 C42 H42A 110.3 . . ?
O12 C42 H42B 110.3 . . ?
C41 C42 O12 107.3(9) . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O13 C43 C44 119.5(7) . . ?
O13 C43 C48 121.6(7) . . ?
C44 C43 C48 118.8(6) . . ?
C43 C44 C52 118.5(7) . . ?
C45 C44 C43 119.4(7) . . ?
C45 C44 C52 122.1(7) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(8) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C51 121.0(8) . . ?
C47 C46 C45 117.9(8) . . ?
C47 C46 C51 121.1(8) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(8) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C49 122.6(7) . . ?
C47 C48 C43 119.3(7) . . ?
C47 C48 C49 118.1(7) . . ?
N7 C49 C48 119.1(7) . . ?
N7 C49 C50 121.7(7) . . ?
C48 C49 C50 119.2(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C44 112.9(7) . . ?
N8 C52 H52A 109.0 . . ?
N8 C52 H52B 109.0 . . ?
C44 C52 H52A 109.0 . . ?
C44 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
N8 C53 H53A 109.4 . . ?
N8 C53 H53B 109.4 . . ?
N8 C53 C54 111.0(5) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
O15 C54 C53 110.6(6) . . ?
O15 C54 H54A 109.5 . . ?
O15 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
N8 C55 C56 110.7(6) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
O16 C56 C55 108.7(5) . . ?
O16 C56 H56A 109.9 . . ?
O16 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O17 C57 C58 119.4(8) . . ?
O17 C57 C62 121.2(8) . . ?
C62 C57 C58 119.4(8) . . ?
C57 C58 C66 119.6(8) . . ?
C59 C58 C57 118.3(11) . . ?
C59 C58 C66 122.1(10) . . ?
C58 C59 H59 118.4 . . ?
C58 C59 C60 123.3(12) . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C65 123.5(15) . . ?
C61 C60 C59 117.4(12) . . ?
C61 C60 C65 118.4(15) . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.4(12) . . ?
C62 C61 H61 118.8 . . ?
C57 C62 C61 118.9(10) . . ?
C57 C62 C63 122.4(8) . . ?
C61 C62 C63 118.6(10) . . ?
N9 C63 C62 118.8(8) . . ?
N9 C63 C64 119.0(9) . . ?
C62 C63 C64 122.1(9) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 H66A 108.2 . . ?
N10 C66 H66B 108.2 . . ?
C58 C66 N10 116.2(8) . . ?
C58 C66 H66A 108.2 . . ?
C58 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
N10 C67 H67A 108.1 . . ?
N10 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 N10 116.9(9) . . ?
C68 C67 H67A 108.1 . . ?
C68 C67 H67B 108.1 . . ?
O19 C68 C67 115.0(10) . . ?
O19 C68 H68A 108.5 . . ?
O19 C68 H68B 108.5 . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
N10 C69 H69A 109.2 . . ?
N10 C69 H69B 109.2 . . ?
N10 C69 C70 112.3(6) . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
O20 C70 C69 111.0(6) . . ?
O20 C70 H70A 109.4 . . ?
O20 C70 H70B 109.4 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
O21 C71 C72 121.3(6) . . ?
O21 C71 C76 120.9(7) . . ?
C72 C71 C76 117.8(6) . . ?
C71 C72 C80 122.3(6) . . ?
C73 C72 C71 119.8(7) . . ?
C73 C72 C80 117.8(7) . . ?
C72 C73 H73 118.7 . . ?
C74 C73 C72 122.5(7) . . ?
C74 C73 H73 118.7 . . ?
C73 C74 C79 121.1(7) . . ?
C75 C74 C73 117.9(6) . . ?
C75 C74 C79 121.0(7) . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.8(7) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C75 120.1(7) . . ?
C71 C76 C77 121.9(6) . . ?
C75 C76 C77 117.9(6) . . ?
N11 C77 C76 118.6(6) . . ?
N11 C77 C78 117.3(7) . . ?
C76 C77 C78 124.0(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C72 117.7(6) . . ?
N12 C80 H80A 107.9 . . ?
N12 C80 H80B 107.9 . . ?
C72 C80 H80A 107.9 . . ?
C72 C80 H80B 107.9 . . ?
H80A C80 H80B 107.2 . . ?
N12 C81 H81A 109.5 . . ?
N12 C81 H81B 109.5 . . ?
N12 C81 C82 110.8(6) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
O23 C82 C81 108.5(6) . . ?
O23 C82 H82A 110.0 . . ?
O23 C82 H82B 110.0 . . ?
C81 C82 H82A 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
N12 C83 H83A 109.5 . . ?
N12 C83 H83B 109.5 . . ?
N12 C83 C84 110.9(6) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
O24 C84 C83 107.6(5) . . ?
O24 C84 H84A 110.2 . . ?
O24 C84 H84B 110.2 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
O25 C85 C86 118.9(8) . . ?
O25 C85 C90 122.5(7) . . ?
C90 C85 C86 118.6(7) . . ?
C85 C86 C94 119.5(7) . . ?
C87 C86 C85 119.3(9) . . ?
C87 C86 C94 121.1(8) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.6(9) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C89 117.5(8) . . ?
C87 C88 C93 121.3(10) . . ?
C89 C88 C93 121.2(10) . . ?
C88 C89 H89 119.0 . . ?
C88 C89 C90 121.9(10) . . ?
C90 C89 H89 119.0 . . ?
C85 C90 C89 120.0(8) . . ?
C85 C90 C91 122.4(7) . . ?
C89 C90 C91 117.6(9) . . ?
N13 C91 C90 116.2(7) . . ?
N13 C91 C92 119.5(8) . . ?
C92 C91 C90 124.3(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N14 C94 H94A 108.2 . . ?
N14 C94 H94B 108.2 . . ?
C86 C94 N14 116.5(7) . . ?
C86 C94 H94A 108.2 . . ?
C86 C94 H94B 108.2 . . ?
H94A C94 H94B 107.3 . . ?
N14 C95 H95A 109.4 . . ?
N14 C95 H95B 109.4 . . ?
N14 C95 C96 111.2(7) . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
O27 C96 C95 108.7(6) . . ?
O27 C96 H96A 109.9 . . ?
O27 C96 H96B 109.9 . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
N14 C97 H97A 109.3 . . ?
N14 C97 H97B 109.3 . . ?
N14 C97 C98 111.6(6) . . ?
H97A C97 H97B 108.0 . . ?
C98 C97 H97A 109.3 . . ?
C98 C97 H97B 109.3 . . ?
O28 C98 C97 106.5(7) . . ?
O28 C98 H98A 110.4 . . ?
O28 C98 H98B 110.4 . . ?
C97 C98 H98A 110.4 . . ?
C97 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
O201 C201 H20A 109.5 . . ?
O201 C201 H20B 109.5 . . ?
O201 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O202 C202 H20D 109.5 . . ?
O202 C202 H20E 109.5 . . ?
O202 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
O29 C801 O30 121.8(6) . . ?
O29 C801 O31 119.6(6) . . ?
O30 C801 O31 118.6(5) . . ?
O32 C802 O33 118.4(5) . . ?
O32 C802 O34 124.8(6) . . ?
O34 C802 O33 116.8(5) . . ?
O36 C803 O35 115.6(5) . . ?
O37 C803 O35 118.0(5) . . ?
O37 C803 O36 126.4(6) . . ?
O38 C804 O39 117.9(5) . . ?
O38 C804 O40 123.4(6) . . ?
O40 C804 O39 118.6(5) . . ?
O42 C805 O41 122.1(7) . . ?
O43 C805 O41 116.5(6) . . ?
O43 C805 O42 121.4(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O53 H53 O76 0.84 1.82 2.626(7) 159.4 .
O54 H54 O65 0.84 1.67 2.480(7) 161.6 .
O57 H57 O76 0.84 1.74 2.567(7) 168.6 .
O60 H60 O58 0.84 1.85 2.661(7) 163.2 .
O62 H62 O56 0.84 1.94 2.773(7) 169.0 .
O64 H64 O94 0.84 1.92 2.584(7) 134.7 .
O68 H68 O90 0.84 2.11 2.800(7) 139.2 .
O70 H70 O69 0.84 1.60 2.440(7) 177.4 2_566
O73 H73A O52 0.84 1.83 2.662(7) 173.4 .
O74 H74 O60 0.84 1.80 2.577(7) 153.5 .
O78 H78 O61 0.84 1.70 2.501(7) 158.1 .
N51 H51 O51 0.98(4) 1.66(5) 2.546(8) 148(7) .
N53 H53C O55 0.99(4) 1.70(6) 2.554(8) 142(7) .
N55 H55 O59 0.99(4) 1.60(5) 2.536(8) 156(8) .
N61 H61A O71 0.98(4) 1.66(5) 2.583(8) 155(8) .
N63 H63 O75 0.98(4) 1.58(5) 2.512(8) 157(7) .
O3 H3 O22 0.84 1.77 2.605(7) 171.3 .
O7 H7 O26 0.84 1.84 2.632(6) 157.3 .
O10 H10 O44 0.84 1.98 2.596(7) 129.5 .
O12 H12 O201 0.84 2.02 2.759(13) 147.0 .
O14 H14 O40 0.84 2.16 2.799(7) 132.4 .
O16 H16 O15 0.84 1.61 2.446(7) 176.2 2_655
O18 H18 O4 0.84 1.82 2.641(7) 164.7 .
O19 H19 O2 0.84 1.93 2.752(7) 167.6 .
O23 H23 O20 0.84 1.75 2.523(6) 153.1 .
O24 H24 O11 0.84 1.83 2.654(7) 167.7 .
O27 H27 O11 0.84 1.77 2.507(8) 145.2 .
O28 H28 O22 0.84 1.81 2.622(7) 162.9 .
O201 H201 O72 0.84 1.91 2.702(9) 155.6 .
O202 H202 O6 0.84 1.84 2.676(10) 174.2 .
N1 H1 O1 0.86(4) 1.81(5) 2.575(8) 147(8) .
N3 H3A O5 0.86(4) 1.85(6) 2.573(7) 141(8) .
N9 H9 O17 0.86(4) 1.82(6) 2.566(8) 145(8) .
N11 H11 O21 0.85(4) 1.80(6) 2.538(8) 143(8) .
N13 H13 O25 0.86(4) 1.81(6) 2.560(8) 145(8) .
N13 H13 O30 0.86(4) 2.26(8) 2.807(8) 122(7) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 -58.7(8) . . . . ?
Tb1 O1 C1 C6 126.7(6) . . . . ?
Tb1 O3 C12 C11 34.6(8) . . . . ?
Tb1 O4 C14 C13 -16.5(10) . . . . ?
Tb1 O26 N13 C91 137.1(6) . . . . ?
Tb1 O30 C801 O29 -168.6(5) . . . . ?
Tb1 O30 C801 O31 10.2(5) . . . . ?
Tb1 O31 C801 O29 168.7(5) . . . . ?
Tb1 O31 C801 O30 -10.2(5) . . . . ?
Tb1 O35 C803 O36 -5.5(5) . . . . ?
Tb1 O35 C803 O37 176.4(5) . . . . ?
Tb1 O36 C803 O35 5.5(5) . . . . ?
Tb1 O36 C803 O37 -176.6(5) . . . . ?
Tb1 N2 C10 C2 -59.5(7) . . . . ?
Tb1 N2 C11 C12 41.8(7) . . . . ?
Tb1 N2 C13 C14 -51.1(7) . . . . ?
Tb2 O5 C15 C16 19.3(13) . . . . ?
Tb2 O5 C15 C20 -162.1(6) . . . . ?
Tb2 O7 C26 C25 44.4(8) . . . . ?
Tb2 O8 C28 C27 -21.7(9) . . . . ?
Tb2 O33 C802 O32 -175.9(5) . . . . ?
Tb2 O33 C802 O34 4.0(5) . . . . ?
Tb2 O34 C802 O32 175.5(5) . . . . ?
Tb2 O34 C802 O33 -4.4(6) . . . . ?
Tb2 O35 C803 O36 169.7(4) . . . . ?
Tb2 O35 C803 O37 -8.3(6) . . . . ?
Tb2 N4 C24 C16 70.4(8) . . . . ?
Tb2 N4 C25 C26 32.1(8) . . . . ?
Tb2 N4 C27 C28 -49.1(7) . . . . ?
Tb3 O9 C29 C30 118.9(6) . . . . ?
Tb3 O9 C29 C34 -61.2(9) . . . . ?
Tb3 O13 C43 C44 125.4(6) . . . . ?
Tb3 O13 C43 C48 -58.2(9) . . . . ?
Tb3 O34 C802 O32 9.9(12) . . . . ?
Tb3 O34 C802 O33 -169.9(5) . . . . ?
Tb3 O40 C804 O38 66.6(9) . . . . ?
Tb3 O40 C804 O39 -115.4(6) . . . . ?
Tb3 O41 C805 O42 71.9(8) . . . . ?
Tb3 O41 C805 O43 -108.9(6) . . . . ?
Tb3 N5 C35 C34 -14.2(11) . . . . ?
Tb3 N5 C35 C36 169.0(6) . . . . ?
Tb3 N7 C49 C48 5.3(10) . . . . ?
Tb3 N7 C49 C50 -176.3(6) . . . . ?
Tb4 O17 C57 C58 40.0(13) . . . . ?
Tb4 O17 C57 C62 -137.5(8) . . . . ?
Tb4 O19 C68 C67 -25.4(19) . . . . ?
Tb4 O20 C70 C69 -5.5(9) . . . . ?
Tb4 O37 C803 O35 -149.5(4) . . . . ?
Tb4 O37 C803 O36 32.7(8) . . . . ?
Tb4 O39 C804 O38 166.1(5) . . . . ?
Tb4 O39 C804 O40 -12.0(6) . . . . ?
Tb4 O40 C804 O38 -166.3(6) . . . . ?
Tb4 O40 C804 O39 11.6(6) . . . . ?
Tb4 O41 C805 O42 -169.2(6) . . . . ?
Tb4 O41 C805 O43 10.0(6) . . . . ?
Tb4 O43 C805 O41 -10.8(7) . . . . ?
Tb4 O43 C805 O42 168.3(6) . . . . ?
Tb4 N10 C66 C58 71.6(9) . . . . ?
Tb4 N10 C67 C68 -21.1(14) . . . . ?
Tb4 N10 C69 C70 -51.4(7) . . . . ?
Tb5 O2 N1 C7 129.5(6) . . . . ?
Tb5 O21 C71 C72 -30.5(10) . . . . ?
Tb5 O21 C71 C76 150.4(5) . . . . ?
Tb5 O23 C82 C81 33.6(8) . . . . ?
Tb5 O24 C84 C83 17.5(8) . . . . ?
Tb5 O29 C801 O30 175.6(5) . . . . ?
Tb5 O29 C801 O31 -3.2(5) . . . . ?
Tb5 O31 C801 O29 3.2(5) . . . . ?
Tb5 O31 C801 O30 -175.7(5) . . . . ?
Tb5 O38 C804 O39 -8.3(6) . . . . ?
Tb5 O38 C804 O40 169.7(6) . . . . ?
Tb5 O39 C804 O38 8.6(6) . . . . ?
Tb5 O39 C804 O40 -169.5(5) . . . . ?
Tb5 N12 C80 C72 67.1(7) . . . . ?
Tb5 N12 C81 C82 45.9(7) . . . . ?
Tb5 N12 C83 C84 49.4(7) . . . . ?
Tb6 O6 N3 C21 -153.9(7) . . . . ?
Tb6 O25 C85 C86 -43.3(11) . . . . ?
Tb6 O25 C85 C90 135.1(7) . . . . ?
Tb6 O27 C96 C95 18.6(10) . . . . ?
Tb6 O28 C98 C97 45.3(8) . . . . ?
Tb6 O29 C801 O30 7.2(6) . . . . ?
Tb6 O29 C801 O31 -171.7(5) . . . . ?
Tb6 O30 C801 O29 -6.9(6) . . . . ?
Tb6 O30 C801 O31 171.9(5) . . . . ?
Tb6 O32 C802 O33 -8.4(5) . . . . ?
Tb6 O32 C802 O34 171.7(5) . . . . ?
Tb6 O33 C802 O32 8.9(6) . . . . ?
Tb6 O33 C802 O34 -171.2(4) . . . . ?
Tb6 N14 C94 C86 -65.1(7) . . . . ?
Tb6 N14 C95 C96 47.5(7) . . . . ?
Tb6 N14 C97 C98 35.2(9) . . . . ?
Tb51 O51 C101 C102 47.4(10) . . . . ?
Tb51 O51 C101 C106 -133.0(7) . . . . ?
Tb51 O53 C112 C111 -44.0(8) . . . . ?
Tb51 O54 C114 C113 -21.7(9) . . . . ?
Tb51 O72 N61 C177 157.1(7) . . . . ?
Tb51 O80 C901 O79 -172.9(5) . . . . ?
Tb51 O80 C901 O81 7.6(5) . . . . ?
Tb51 O81 C901 O79 172.5(5) . . . . ?
Tb51 O81 C901 O80 -8.0(6) . . . . ?
Tb51 O85 C903 O86 8.0(6) . . . . ?
Tb51 O85 C903 O87 -171.7(6) . . . . ?
Tb51 O86 C903 O85 -8.6(6) . . . . ?
Tb51 O86 C903 O87 171.2(5) . . . . ?
Tb51 N52 C110 C102 68.0(6) . . . . ?
Tb51 N52 C111 C112 -33.0(8) . . . . ?
Tb51 N52 C113 C114 -48.4(6) . . . . ?
Tb52 O52 N51 C107 -131.3(6) . . . . ?
Tb52 O55 C115 C116 59.2(9) . . . . ?
Tb52 O55 C115 C120 -124.6(7) . . . . ?
Tb52 O57 C126 C125 -37.9(8) . . . . ?
Tb52 O58 C128 C127 17.6(10) . . . . ?
Tb52 O79 C901 O80 11.8(5) . . . . ?
Tb52 O79 C901 O81 -168.7(5) . . . . ?
Tb52 O80 C901 O79 -11.7(5) . . . . ?
Tb52 O80 C901 O81 168.7(5) . . . . ?
Tb52 O82 C902 O83 -6.4(5) . . . . ?
Tb52 O82 C902 O84 176.5(5) . . . . ?
Tb52 O83 C902 O82 6.3(5) . . . . ?
Tb52 O83 C902 O84 -176.3(5) . . . . ?
Tb52 N54 C124 C116 62.2(7) . . . . ?
Tb52 N54 C125 C126 -39.4(7) . . . . ?
Tb52 N54 C127 C128 53.5(7) . . . . ?
Tb53 O59 C129 C130 -40.6(13) . . . . ?
Tb53 O59 C129 C134 138.9(8) . . . . ?
Tb53 O61 C140 C139 5.5(11) . . . . ?
Tb53 O62 C142 C141 33.1(14) . . . . ?
Tb53 O84 C902 O82 -33.4(8) . . . . ?
Tb53 O84 C902 O83 149.5(4) . . . . ?
Tb53 O88 C904 O89 -164.7(5) . . . . ?
Tb53 O88 C904 O90 10.5(6) . . . . ?
Tb53 O90 C904 O88 -10.2(6) . . . . ?
Tb53 O90 C904 O89 164.7(6) . . . . ?
Tb53 O91 C905 O92 168.7(7) . . . . ?
Tb53 O91 C905 O93 -11.0(6) . . . . ?
Tb53 O93 C905 O91 12.0(7) . . . . ?
Tb53 O93 C905 O92 -167.8(6) . . . . ?
Tb53 N56 C138 C130 -70.2(9) . . . . ?
Tb53 N56 C139 C140 51.0(8) . . . . ?
Tb53 N56 C141 C142 26.0(12) . . . . ?
Tb54 O63 C143 C144 -121.3(6) . . . . ?
Tb54 O63 C143 C148 58.9(8) . . . . ?
Tb54 O67 C157 C158 -123.9(6) . . . . ?
Tb54 O67 C157 C162 59.4(9) . . . . ?
Tb54 O87 C903 O85 -11.2(13) . . . . ?
Tb54 O87 C903 O86 169.1(5) . . . . ?
Tb54 O90 C904 O88 115.1(6) . . . . ?
Tb54 O90 C904 O89 -70.0(9) . . . . ?
Tb54 O91 C905 O92 -73.0(9) . . . . ?
Tb54 O91 C905 O93 107.2(7) . . . . ?
Tb54 N57 C149 C148 18.2(10) . . . . ?
Tb54 N57 C149 C150 -165.9(5) . . . . ?
Tb54 N59 C163 C162 -5.4(10) . . . . ?
Tb54 N59 C163 C164 175.3(7) . . . . ?
Tb55 O71 C171 C172 -10.8(13) . . . . ?
Tb55 O71 C171 C176 167.2(7) . . . . ?
Tb55 O73 C182 C181 -39.9(9) . . . . ?
Tb55 O74 C184 C183 23.9(11) . . . . ?
Tb55 O83 C902 O82 -169.2(4) . . . . ?
Tb55 O83 C902 O84 8.1(7) . . . . ?
Tb55 O86 C903 O85 176.1(5) . . . . ?
Tb55 O86 C903 O87 -4.2(6) . . . . ?
Tb55 O87 C903 O85 -175.7(5) . . . . ?
Tb55 O87 C903 O86 4.6(6) . . . . ?
Tb55 N62 C180 C172 -68.6(8) . . . . ?
Tb55 N62 C181 C182 -33.9(10) . . . . ?
Tb55 N62 C183 C184 44.1(10) . . . . ?
Tb56 O56 N53 C121 -128.2(6) . . . . ?
Tb56 O75 C185 C186 23.7(10) . . . . ?
Tb56 O75 C185 C190 -155.6(5) . . . . ?
Tb56 O77 C196 C195 -18.0(8) . . . . ?
Tb56 O78 C198 C197 -33.4(8) . . . . ?
Tb56 O79 C901 O80 177.1(5) . . . . ?
Tb56 O79 C901 O81 -3.4(5) . . . . ?
Tb56 O81 C901 O79 3.4(5) . . . . ?
Tb56 O81 C901 O80 -177.1(5) . . . . ?
Tb56 O88 C904 O89 -7.8(6) . . . . ?
Tb56 O88 C904 O90 167.4(5) . . . . ?
Tb56 O89 C904 O88 7.5(6) . . . . ?
Tb56 O89 C904 O90 -167.4(6) . . . . ?
Tb56 N64 C194 C186 -68.2(6) . . . . ?
Tb56 N64 C195 C196 -47.9(7) . . . . ?
Tb56 N64 C197 C198 -45.2(7) . . . . ?
Zn51 O67 C157 C158 59.4(8) . . . . ?
Zn51 O67 C157 C162 -117.3(6) . . . . ?
Zn51 O69 C168 C167 28.3(7) . . . . ?
Zn51 O70 C170 C169 31.6(7) . . . . ?
Zn51 O92 C905 O91 11.3(10) . . . . ?
Zn51 O92 C905 O93 -168.9(5) . . . . ?
Zn51 N60 C166 C158 55.9(7) . . . . ?
Zn51 N60 C167 C168 39.9(6) . . . . ?
Zn51 N60 C169 C170 39.5(7) . . . . ?
Zn52 O63 C143 C144 53.9(8) . . . . ?
Zn52 O63 C143 C148 -125.9(6) . . . . ?
Zn52 O65 C154 C153 6.1(8) . . . . ?
Zn52 O85 C903 O86 166.0(4) . . . . ?
Zn52 O85 C903 O87 -13.7(8) . . . . ?
Zn52 O89 C904 O88 -156.0(4) . . . . ?
Zn52 O89 C904 O90 29.1(9) . . . . ?
Zn52 N58 C152 C144 52.5(7) . . . . ?
Zn52 N58 C153 C154 49.4(7) . . . . ?
Zn52 N58 C155 C156 177.2(11) . . . . ?
O51 C101 C102 C103 -179.4(7) . . . . ?
O51 C101 C102 C110 1.7(11) . . . . ?
O51 C101 C106 C105 180.0(7) . . . . ?
O51 C101 C106 C107 1.7(11) . . . . ?
O52 N51 C107 C106 179.2(6) . . . . ?
O52 N51 C107 C108 -1.0(11) . . . . ?
O55 C115 C116 C117 -178.3(7) . . . . ?
O55 C115 C116 C124 3.0(10) . . . . ?
O55 C115 C120 C119 177.8(7) . . . . ?
O55 C115 C120 C121 -5.2(10) . . . . ?
O56 N53 C121 C120 -179.0(6) . . . . ?
O56 N53 C121 C122 -1.4(10) . . . . ?
O59 C129 C130 C131 178.9(12) . . . . ?
O59 C129 C130 C138 2.6(16) . . . . ?
O59 C129 C134 C133 -177.1(11) . . . . ?
O59 C129 C134 C135 4.0(15) . . . . ?
O60 N55 C135 C134 178.3(8) . . . . ?
O60 N55 C135 C136 -7.8(14) . . . . ?
O63 C143 C144 C145 -178.0(7) . . . . ?
O63 C143 C144 C152 4.4(11) . . . . ?
O63 C143 C148 C147 176.2(6) . . . . ?
O63 C143 C148 C149 -4.4(11) . . . . ?
O64 N57 C149 C148 -171.4(5) . . . . ?
O64 N57 C149 C150 4.4(9) . . . . ?
O67 C157 C158 C159 176.1(7) . . . . ?
O67 C157 C158 C166 -2.5(11) . . . . ?
O67 C157 C162 C161 -175.2(7) . . . . ?
O67 C157 C162 C163 7.2(11) . . . . ?
O68 N59 C163 C162 178.9(6) . . . . ?
O68 N59 C163 C164 -0.4(11) . . . . ?
O71 C171 C172 C173 176.1(8) . . . . ?
O71 C171 C172 C180 -6.2(11) . . . . ?
O71 C171 C176 C175 -178.7(10) . . . . ?
O71 C171 C176 C177 -1.7(14) . . . . ?
O72 N61 C177 C176 179.6(8) . . . . ?
O72 N61 C177 C178 -1.5(15) . . . . ?
O75 C185 C186 C187 176.6(6) . . . . ?
O75 C185 C186 C194 -6.7(10) . . . . ?
O75 C185 C190 C189 -179.8(6) . . . . ?
O75 C185 C190 C191 -2.8(9) . . . . ?
O76 N63 C191 C190 -176.2(6) . . . . ?
O76 N63 C191 C192 2.9(10) . . . . ?
N52 C111 C112 O53 47.7(9) . . . . ?
N52 C113 C114 O54 47.6(8) . . . . ?
N54 C125 C126 O57 49.2(9) . . . . ?
N54 C127 C128 O58 -48.9(9) . . . . ?
N56 C139 C140 O61 -41.0(11) . . . . ?
N56 C141 C142 O62 -38.2(15) . . . . ?
N58 C153 C154 O65 -39.4(9) . . . . ?
N58 C155 C156 O66 86.9(18) . . . . ?
N60 C167 C168 O69 -48.1(8) . . . . ?
N60 C169 C170 O70 -48.4(9) . . . . ?
N62 C181 C182 O73 48.1(11) . . . . ?
N62 C183 C184 O74 -46.0(12) . . . . ?
N64 C195 C196 O77 43.0(8) . . . . ?
N64 C197 C198 O78 51.8(8) . . . . ?
C101 C102 C103 C104 -1.7(12) . . . . ?
C101 C102 C110 N52 -62.0(9) . . . . ?
C101 C106 C107 N51 6.2(11) . . . . ?
C101 C106 C107 C108 -173.6(7) . . . . ?
C102 C101 C106 C105 -0.4(11) . . . . ?
C102 C101 C106 C107 -178.7(7) . . . . ?
C102 C103 C104 C105 1.7(12) . . . . ?
C102 C103 C104 C109 -178.5(7) . . . . ?
C103 C102 C110 N52 119.0(7) . . . . ?
C103 C104 C105 C106 -1.1(12) . . . . ?
C104 C105 C106 C101 0.5(12) . . . . ?
C104 C105 C106 C107 178.8(7) . . . . ?
C105 C106 C107 N51 -172.0(7) . . . . ?
C105 C106 C107 C108 8.2(11) . . . . ?
C106 C101 C102 C103 1.0(11) . . . . ?
C106 C101 C102 C110 -177.9(7) . . . . ?
C109 C104 C105 C106 179.1(7) . . . . ?
C110 N52 C111 C112 91.6(7) . . . . ?
C110 N52 C113 C114 -166.2(6) . . . . ?
C110 C102 C103 C104 177.3(7) . . . . ?
C111 N52 C110 C102 -57.9(7) . . . . ?
C111 N52 C113 C114 73.6(7) . . . . ?
C113 N52 C110 C102 -177.2(6) . . . . ?
C113 N52 C111 C112 -150.9(7) . . . . ?
C115 C116 C117 C118 -1.4(13) . . . . ?
C115 C116 C124 N54 -62.6(9) . . . . ?
C115 C120 C121 N53 13.1(10) . . . . ?
C115 C120 C121 C122 -164.5(7) . . . . ?
C116 C115 C120 C119 -5.9(10) . . . . ?
C116 C115 C120 C121 171.1(6) . . . . ?
C116 C117 C118 C119 -1.9(14) . . . . ?
C116 C117 C118 C123 178.6(9) . . . . ?
C117 C116 C124 N54 118.8(8) . . . . ?
C117 C118 C119 C120 1.2(14) . . . . ?
C118 C119 C120 C115 2.7(12) . . . . ?
C118 C119 C120 C121 -174.3(8) . . . . ?
C119 C120 C121 N53 -169.9(7) . . . . ?
C119 C120 C121 C122 12.5(10) . . . . ?
C120 C115 C116 C117 5.3(11) . . . . ?
C120 C115 C116 C124 -173.3(6) . . . . ?
C123 C118 C119 C120 -179.3(9) . . . . ?
C124 N54 C125 C126 87.8(7) . . . . ?
C124 N54 C127 C128 -69.6(8) . . . . ?
C124 C116 C117 C118 177.2(8) . . . . ?
C125 N54 C124 C116 -62.1(8) . . . . ?
C125 N54 C127 C128 170.8(7) . . . . ?
C127 N54 C124 C116 179.2(6) . . . . ?
C127 N54 C125 C126 -153.3(6) . . . . ?
C129 C130 C131 C132 -5(2) . . . . ?
C129 C130 C138 N56 55.9(15) . . . . ?
C129 C134 C135 N55 -2.4(15) . . . . ?
C129 C134 C135 C136 -176.2(10) . . . . ?
C130 C129 C134 C133 2.4(17) . . . . ?
C130 C129 C134 C135 -176.5(10) . . . . ?
C130 C131 C132 C133 9(3) . . . . ?
C130 C131 C132 C137 -174.2(17) . . . . ?
C131 C130 C138 N56 -120.4(13) . . . . ?
C131 C132 C133 C134 -7(3) . . . . ?
C132 C133 C134 C129 2(2) . . . . ?
C132 C133 C134 C135 -179.4(14) . . . . ?
C133 C134 C135 N55 178.7(11) . . . . ?
C133 C134 C135 C136 4.9(18) . . . . ?
C134 C129 C130 C131 -0.6(18) . . . . ?
C134 C129 C130 C138 -176.8(10) . . . . ?
C137 C132 C133 C134 176.1(16) . . . . ?
C138 N56 C139 C140 168.1(7) . . . . ?
C138 N56 C141 C142 -99.8(11) . . . . ?
C138 C130 C131 C132 171.1(14) . . . . ?
C139 N56 C138 C130 176.7(8) . . . . ?
C139 N56 C141 C142 141.3(10) . . . . ?
C141 N56 C138 C130 57.1(11) . . . . ?
C141 N56 C139 C140 -69.9(9) . . . . ?
C143 C144 C145 C146 1.1(13) . . . . ?
C143 C144 C152 N58 -64.3(9) . . . . ?
C143 C148 C149 N57 -32.7(10) . . . . ?
C143 C148 C149 C150 151.5(7) . . . . ?
C144 C143 C148 C147 -3.6(11) . . . . ?
C144 C143 C148 C149 175.8(7) . . . . ?
C144 C145 C146 C147 -2.2(14) . . . . ?
C144 C145 C146 C151 178.1(9) . . . . ?
C145 C144 C152 N58 118.1(8) . . . . ?
C145 C146 C147 C148 0.3(14) . . . . ?
C146 C147 C148 C143 2.5(12) . . . . ?
C146 C147 C148 C149 -176.9(8) . . . . ?
C147 C148 C149 N57 146.8(7) . . . . ?
C147 C148 C149 C150 -29.1(10) . . . . ?
C148 C143 C144 C145 1.9(11) . . . . ?
C148 C143 C144 C152 -175.8(7) . . . . ?
C151 C146 C147 C148 180.0(9) . . . . ?
C152 N58 C153 C154 168.9(6) . . . . ?
C152 N58 C155 C156 55.2(14) . . . . ?
C152 C144 C145 C146 178.8(8) . . . . ?
C153 N58 C152 C144 -60.9(8) . . . . ?
C153 N58 C155 C156 -70.4(14) . . . . ?
C155 N58 C152 C144 171.8(7) . . . . ?
C155 N58 C153 C154 -66.2(9) . . . . ?
C157 C158 C159 C160 2.2(13) . . . . ?
C157 C158 C166 N60 -61.1(9) . . . . ?
C157 C162 C163 N59 -31.8(11) . . . . ?
C157 C162 C163 C164 147.5(9) . . . . ?
C158 C157 C162 C161 8.0(11) . . . . ?
C158 C157 C162 C163 -169.5(7) . . . . ?
C158 C159 C160 C161 1.8(14) . . . . ?
C158 C159 C160 C165 -177.8(9) . . . . ?
C159 C158 C166 N60 120.4(8) . . . . ?
C159 C160 C161 C162 -0.8(14) . . . . ?
C160 C161 C162 C157 -4.1(13) . . . . ?
C160 C161 C162 C163 173.6(8) . . . . ?
C161 C162 C163 N59 150.6(8) . . . . ?
C161 C162 C163 C164 -30.1(12) . . . . ?
C162 C157 C158 C159 -7.2(11) . . . . ?
C162 C157 C158 C166 174.3(7) . . . . ?
C165 C160 C161 C162 178.8(9) . . . . ?
C166 N60 C167 C168 -81.1(8) . . . . ?
C166 N60 C169 C170 162.4(6) . . . . ?
C166 C158 C159 C160 -179.3(8) . . . . ?
C167 N60 C166 C158 171.3(6) . . . . ?
C167 N60 C169 C170 -71.9(8) . . . . ?
C169 N60 C166 C158 -62.9(8) . . . . ?
C169 N60 C167 C168 152.6(6) . . . . ?
C171 C172 C173 C174 1.4(12) . . . . ?
C171 C172 C180 N62 51.1(11) . . . . ?
C171 C176 C177 N61 -3.0(15) . . . . ?
C171 C176 C177 C178 178.1(10) . . . . ?
C172 C171 C176 C175 -0.6(14) . . . . ?
C172 C171 C176 C177 176.4(8) . . . . ?
C172 C173 C174 C175 2.0(16) . . . . ?
C172 C173 C174 C179 -177.5(12) . . . . ?
C173 C172 C180 N62 -131.2(8) . . . . ?
C173 C174 C175 C176 -4.7(19) . . . . ?
C174 C175 C176 C171 4.0(18) . . . . ?
C174 C175 C176 C177 -173.0(11) . . . . ?
C175 C176 C177 N61 174.0(10) . . . . ?
C175 C176 C177 C178 -4.9(17) . . . . ?
C176 C171 C172 C173 -2.1(10) . . . . ?
C176 C171 C172 C180 175.7(8) . . . . ?
C179 C174 C175 C176 174.9(14) . . . . ?
C180 N62 C181 C182 -157.1(8) . . . . ?
C180 N62 C183 C184 163.5(8) . . . . ?
C180 C172 C173 C174 -176.4(10) . . . . ?
C181 N62 C180 C172 52.9(10) . . . . ?
C181 N62 C183 C184 -76.6(10) . . . . ?
C183 N62 C180 C172 175.7(7) . . . . ?
C183 N62 C181 C182 85.3(9) . . . . ?
C185 C186 C187 C188 4.5(10) . . . . ?
C185 C186 C194 N64 37.6(9) . . . . ?
C185 C190 C191 N63 -6.0(9) . . . . ?
C185 C190 C191 C192 174.8(7) . . . . ?
C186 C185 C190 C189 0.9(9) . . . . ?
C186 C185 C190 C191 177.9(6) . . . . ?
C186 C187 C188 C189 -1.4(10) . . . . ?
C186 C187 C188 C193 179.0(6) . . . . ?
C187 C186 C194 N64 -145.6(6) . . . . ?
C187 C188 C189 C190 -1.9(10) . . . . ?
C188 C189 C190 C185 2.1(10) . . . . ?
C188 C189 C190 C191 -174.9(6) . . . . ?
C189 C190 C191 N63 171.0(6) . . . . ?
C189 C190 C191 C192 -8.1(10) . . . . ?
C190 C185 C186 C187 -4.1(9) . . . . ?
C190 C185 C186 C194 172.6(6) . . . . ?
C193 C188 C189 C190 177.7(6) . . . . ?
C194 N64 C195 C196 -171.1(6) . . . . ?
C194 N64 C197 C198 76.4(7) . . . . ?
C194 C186 C187 C188 -172.4(6) . . . . ?
C195 N64 C194 C186 54.2(8) . . . . ?
C195 N64 C197 C198 -164.8(6) . . . . ?
C197 N64 C194 C186 172.7(6) . . . . ?
C197 N64 C195 C196 70.0(8) . . . . ?
Zn1 O13 C43 C44 -60.8(8) . . . . ?
Zn1 O13 C43 C48 115.6(6) . . . . ?
Zn1 O15 C54 C53 -30.4(6) . . . . ?
Zn1 O16 C56 C55 -33.1(7) . . . . ?
Zn1 O42 C805 O41 -10.9(9) . . . . ?
Zn1 O42 C805 O43 169.9(5) . . . . ?
Zn1 N8 C52 C44 -54.4(7) . . . . ?
Zn1 N8 C53 C54 -40.4(7) . . . . ?
Zn1 N8 C55 C56 -38.9(7) . . . . ?
Zn2 O9 C29 C30 -53.6(9) . . . . ?
Zn2 O9 C29 C34 126.3(6) . . . . ?
Zn2 O11 C40 C39 -8.6(9) . . . . ?
Zn2 O32 C802 O33 -165.5(4) . . . . ?
Zn2 O32 C802 O34 14.6(8) . . . . ?
Zn2 O38 C804 O39 155.0(4) . . . . ?
Zn2 O38 C804 O40 -27.0(9) . . . . ?
Zn2 N6 C38 C30 -53.3(7) . . . . ?
Zn2 N6 C39 C40 -52.7(7) . . . . ?
Zn2 N6 C41 C42 171.0(7) . . . . ?
O1 C1 C2 C3 179.7(7) . . . . ?
O1 C1 C2 C10 -2.5(10) . . . . ?
O1 C1 C6 C5 -179.6(6) . . . . ?
O1 C1 C6 C7 2.2(10) . . . . ?
O2 N1 C7 C6 179.2(6) . . . . ?
O2 N1 C7 C8 2.2(10) . . . . ?
O5 C15 C16 C17 -179.9(8) . . . . ?
O5 C15 C16 C24 3.7(12) . . . . ?
O5 C15 C20 C19 -178.8(8) . . . . ?
O5 C15 C20 C21 2.9(13) . . . . ?
O6 N3 C21 C20 179.7(8) . . . . ?
O6 N3 C21 C22 0.3(14) . . . . ?
O9 C29 C30 C31 178.6(7) . . . . ?
O9 C29 C30 C38 -2.8(11) . . . . ?
O9 C29 C34 C33 -176.6(7) . . . . ?
O9 C29 C34 C35 6.0(12) . . . . ?
O10 N5 C35 C34 173.8(6) . . . . ?
O10 N5 C35 C36 -3.1(10) . . . . ?
O13 C43 C44 C45 -176.5(7) . . . . ?
O13 C43 C44 C52 2.3(11) . . . . ?
O13 C43 C48 C47 176.3(7) . . . . ?
O13 C43 C48 C49 -5.9(11) . . . . ?
O14 N7 C49 C48 179.4(6) . . . . ?
O14 N7 C49 C50 -2.2(10) . . . . ?
O17 C57 C58 C59 -178.9(15) . . . . ?
O17 C57 C58 C66 0.8(16) . . . . ?
O17 C57 C62 C61 174.2(9) . . . . ?
O17 C57 C62 C63 -3.2(14) . . . . ?
O18 N9 C63 C62 -177.5(8) . . . . ?
O18 N9 C63 C64 5.3(15) . . . . ?
O21 C71 C72 C73 -176.2(6) . . . . ?
O21 C71 C72 C80 7.0(10) . . . . ?
O21 C71 C76 C75 179.1(6) . . . . ?
O21 C71 C76 C77 2.0(10) . . . . ?
O22 N11 C77 C76 174.6(6) . . . . ?
O22 N11 C77 C78 -3.7(10) . . . . ?
O25 C85 C86 C87 177.5(7) . . . . ?
O25 C85 C86 C94 -6.2(10) . . . . ?
O25 C85 C90 C89 -179.1(7) . . . . ?
O25 C85 C90 C91 1.4(11) . . . . ?
O26 N13 C91 C90 -179.3(6) . . . . ?
O26 N13 C91 C92 0.4(11) . . . . ?
N2 C11 C12 O3 -48.9(8) . . . . ?
N2 C13 C14 O4 46.8(10) . . . . ?
N4 C25 C26 O7 -49.6(9) . . . . ?
N4 C27 C28 O8 48.0(9) . . . . ?
N6 C39 C40 O11 42.9(9) . . . . ?
N6 C41 C42 O12 -86.2(10) . . . . ?
N8 C53 C54 O15 49.3(8) . . . . ?
N8 C55 C56 O16 48.5(8) . . . . ?
N10 C67 C68 O19 30(2) . . . . ?
N10 C69 C70 O20 41.5(10) . . . . ?
N12 C81 C82 O23 -52.9(9) . . . . ?
N12 C83 C84 O24 -43.7(8) . . . . ?
N14 C95 C96 O27 -44.6(9) . . . . ?
N14 C97 C98 O28 -49.9(9) . . . . ?
C1 C2 C3 C4 1.8(13) . . . . ?
C1 C2 C10 N2 61.4(9) . . . . ?
C1 C6 C7 N1 -13.0(9) . . . . ?
C1 C6 C7 C8 163.9(6) . . . . ?
C2 C1 C6 C5 5.8(9) . . . . ?
C2 C1 C6 C7 -172.5(6) . . . . ?
C2 C3 C4 C5 1.8(15) . . . . ?
C2 C3 C4 C9 179.6(10) . . . . ?
C3 C2 C10 N2 -120.9(8) . . . . ?
C3 C4 C5 C6 -1.5(15) . . . . ?
C4 C5 C6 C1 -2.4(12) . . . . ?
C4 C5 C6 C7 175.9(8) . . . . ?
C5 C6 C7 N1 168.8(6) . . . . ?
C5 C6 C7 C8 -14.3(10) . . . . ?
C6 C1 C2 C3 -5.5(10) . . . . ?
C6 C1 C2 C10 172.2(6) . . . . ?
C9 C4 C5 C6 -179.3(9) . . . . ?
C10 N2 C11 C12 -84.9(8) . . . . ?
C10 N2 C13 C14 71.1(8) . . . . ?
C10 C2 C3 C4 -175.9(8) . . . . ?
C11 N2 C10 C2 64.8(8) . . . . ?
C11 N2 C13 C14 -168.8(7) . . . . ?
C13 N2 C10 C2 -176.3(6) . . . . ?
C13 N2 C11 C12 156.8(6) . . . . ?
C15 C16 C17 C18 -1.1(14) . . . . ?
C15 C16 C24 N4 -52.9(11) . . . . ?
C15 C20 C21 N3 2.2(14) . . . . ?
C15 C20 C21 C22 -178.4(9) . . . . ?
C16 C15 C20 C19 -0.2(13) . . . . ?
C16 C15 C20 C21 -178.5(8) . . . . ?
C16 C17 C18 C19 -0.6(16) . . . . ?
C16 C17 C18 C23 179.7(10) . . . . ?
C17 C16 C24 N4 130.7(8) . . . . ?
C17 C18 C19 C20 1.8(16) . . . . ?
C18 C19 C20 C15 -1.4(15) . . . . ?
C18 C19 C20 C21 176.9(10) . . . . ?
C19 C20 C21 N3 -176.0(9) . . . . ?
C19 C20 C21 C22 3.3(14) . . . . ?
C20 C15 C16 C17 1.4(13) . . . . ?
C20 C15 C16 C24 -174.9(8) . . . . ?
C23 C18 C19 C20 -178.4(10) . . . . ?
C24 N4 C25 C26 155.7(6) . . . . ?
C24 N4 C27 C28 -167.7(7) . . . . ?
C24 C16 C17 C18 175.3(9) . . . . ?
C25 N4 C24 C16 -52.0(9) . . . . ?
C25 N4 C27 C28 71.7(8) . . . . ?
C27 N4 C24 C16 -175.0(7) . . . . ?
C27 N4 C25 C26 -86.3(8) . . . . ?
C29 C30 C31 C32 -1.0(15) . . . . ?
C29 C30 C38 N6 62.3(9) . . . . ?
C29 C34 C35 N5 30.2(11) . . . . ?
C29 C34 C35 C36 -153.0(8) . . . . ?
C30 C29 C34 C33 3.4(12) . . . . ?
C30 C29 C34 C35 -174.1(7) . . . . ?
C30 C31 C32 C33 1.1(16) . . . . ?
C30 C31 C32 C37 -177.1(10) . . . . ?
C31 C30 C38 N6 -119.2(8) . . . . ?
C31 C32 C33 C34 1.2(16) . . . . ?
C32 C33 C34 C29 -3.4(14) . . . . ?
C32 C33 C34 C35 174.2(9) . . . . ?
C33 C34 C35 N5 -147.3(8) . . . . ?
C33 C34 C35 C36 29.6(12) . . . . ?
C34 C29 C30 C31 -1.3(12) . . . . ?
C34 C29 C30 C38 177.3(7) . . . . ?
C37 C32 C33 C34 179.4(10) . . . . ?
C38 N6 C39 C40 -172.4(6) . . . . ?
C38 N6 C41 C42 -66.0(9) . . . . ?
C38 C30 C31 C32 -179.6(9) . . . . ?
C39 N6 C38 C30 59.4(8) . . . . ?
C39 N6 C41 C42 58.5(10) . . . . ?
C41 N6 C38 C30 -174.4(6) . . . . ?
C41 N6 C39 C40 64.6(9) . . . . ?
C43 C44 C45 C46 -3.5(13) . . . . ?
C43 C44 C52 N8 61.2(9) . . . . ?
C43 C48 C49 N7 30.3(11) . . . . ?
C43 C48 C49 C50 -148.2(8) . . . . ?
C44 C43 C48 C47 -7.3(11) . . . . ?
C44 C43 C48 C49 170.4(7) . . . . ?
C44 C45 C46 C47 0.2(15) . . . . ?
C44 C45 C46 C51 178.6(9) . . . . ?
C45 C44 C52 N8 -120.0(8) . . . . ?
C45 C46 C47 C48 -0.5(15) . . . . ?
C46 C47 C48 C43 4.1(14) . . . . ?
C46 C47 C48 C49 -173.7(9) . . . . ?
C47 C48 C49 N7 -152.0(8) . . . . ?
C47 C48 C49 C50 29.6(11) . . . . ?
C48 C43 C44 C45 7.0(11) . . . . ?
C48 C43 C44 C52 -174.2(7) . . . . ?
C51 C46 C47 C48 -178.9(9) . . . . ?
C52 N8 C53 C54 80.6(8) . . . . ?
C52 N8 C55 C56 -161.8(6) . . . . ?
C52 C44 C45 C46 177.7(8) . . . . ?
C53 N8 C52 C44 -169.6(6) . . . . ?
C53 N8 C55 C56 72.9(8) . . . . ?
C55 N8 C52 C44 64.9(8) . . . . ?
C55 N8 C53 C54 -154.6(6) . . . . ?
C57 C58 C59 C60 5(3) . . . . ?
C57 C58 C66 N10 -59.6(14) . . . . ?
C57 C62 C63 N9 0.2(15) . . . . ?
C57 C62 C63 C64 177.4(11) . . . . ?
C58 C57 C62 C61 -3.3(12) . . . . ?
C58 C57 C62 C63 179.3(10) . . . . ?
C58 C59 C60 C61 -4(4) . . . . ?
C58 C59 C60 C65 166(2) . . . . ?
C59 C58 C66 N10 120.0(16) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C60 C61 C62 C57 4.6(17) . . . . ?
C60 C61 C62 C63 -177.9(17) . . . . ?
C61 C62 C63 N9 -177.1(9) . . . . ?
C61 C62 C63 C64 0.0(16) . . . . ?
C62 C57 C58 C59 -1(2) . . . . ?
C62 C57 C58 C66 178.2(10) . . . . ?
C65 C60 C61 C62 -171.5(15) . . . . ?
C66 N10 C67 C68 102.6(12) . . . . ?
C66 N10 C69 C70 -168.9(7) . . . . ?
C66 C58 C59 C60 -174.5(18) . . . . ?
C67 N10 C66 C58 -53.3(10) . . . . ?
C67 N10 C69 C70 69.1(9) . . . . ?
C69 N10 C66 C58 -174.9(8) . . . . ?
C69 N10 C67 C68 -136.4(12) . . . . ?
C71 C72 C73 C74 -4.0(11) . . . . ?
C71 C72 C80 N12 -35.2(10) . . . . ?
C71 C76 C77 N11 7.3(9) . . . . ?
C71 C76 C77 C78 -174.5(7) . . . . ?
C72 C71 C76 C75 0.0(9) . . . . ?
C72 C71 C76 C77 -177.0(6) . . . . ?
C72 C73 C74 C75 2.0(10) . . . . ?
C72 C73 C74 C79 -178.5(7) . . . . ?
C73 C72 C80 N12 147.9(7) . . . . ?
C73 C74 C75 C76 1.0(10) . . . . ?
C74 C75 C76 C71 -2.0(10) . . . . ?
C74 C75 C76 C77 175.1(6) . . . . ?
C75 C76 C77 N11 -169.8(6) . . . . ?
C75 C76 C77 C78 8.4(10) . . . . ?
C76 C71 C72 C73 2.9(9) . . . . ?
C76 C71 C72 C80 -173.9(6) . . . . ?
C79 C74 C75 C76 -178.5(6) . . . . ?
C80 N12 C81 C82 -74.8(8) . . . . ?
C80 N12 C83 C84 172.3(6) . . . . ?
C80 C72 C73 C74 172.9(7) . . . . ?
C81 N12 C80 C72 -175.2(6) . . . . ?
C81 N12 C83 C84 -67.7(8) . . . . ?
C83 N12 C80 C72 -54.8(8) . . . . ?
C83 N12 C81 C82 165.1(6) . . . . ?
C85 C86 C87 C88 2.6(12) . . . . ?
C85 C86 C94 N14 61.7(9) . . . . ?
C85 C90 C91 N13 -13.0(11) . . . . ?
C85 C90 C91 C92 167.4(7) . . . . ?
C86 C85 C90 C89 -0.8(11) . . . . ?
C86 C85 C90 C91 179.8(7) . . . . ?
C86 C87 C88 C89 -2.4(13) . . . . ?
C86 C87 C88 C93 178.5(8) . . . . ?
C87 C86 C94 N14 -122.1(8) . . . . ?
C87 C88 C89 C90 0.6(13) . . . . ?
C88 C89 C90 C85 1.0(12) . . . . ?
C88 C89 C90 C91 -179.6(7) . . . . ?
C89 C90 C91 N13 167.6(7) . . . . ?
C89 C90 C91 C92 -12.1(11) . . . . ?
C90 C85 C86 C87 -0.9(11) . . . . ?
C90 C85 C86 C94 175.3(7) . . . . ?
C93 C88 C89 C90 179.7(8) . . . . ?
C94 N14 C95 C96 167.3(6) . . . . ?
C94 N14 C97 C98 -88.8(8) . . . . ?
C94 C86 C87 C88 -173.6(8) . . . . ?
C95 N14 C94 C86 177.3(6) . . . . ?
C95 N14 C97 C98 153.6(7) . . . . ?
C97 N14 C94 C86 59.7(8) . . . . ?
C97 N14 C95 C96 -73.9(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 11 13 0.0871 -7.0006 10.9985 12.9997 0.1539 -0.9027 0.3265
6 -6 15 0.1724 5.9997 -6.0010 14.9996 -0.0828 0.4028 0.9235
9 -12 -4 0.0865 9.0004 -11.9992 -3.9999 -0.1868 0.9589 0.1567
-6 7 -13 0.2261 -5.9998 7.0009 -12.9997 0.0666 -0.4643 -0.8451
1 -3 -21 0.2101 1.0007 -2.9980 -20.9995 -0.0872 0.3520 -0.9477
-11 -14 -2 0.0295 -11.0002 -14.0009 -2.0004 0.9663 0.1731 0.0032
11 14 2 0.0394 11.0002 14.0009 2.0004 -0.9663 -0.1731 -0.0032
-8 14 7 0.1115 -8.0004 13.9990 6.9999 0.0946 -1.0307 -0.0339
5 -11 -16 0.1619 5.0006 -10.9984 -15.9997 -0.0613 0.8417 -0.5005

_olex2_date_sample_data_collection 22/10/13
_olex2_date_sample_submission    20/10/13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id C-1324
_olex2_submission_special_instructions 'No special instructions were received'
