# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zner
_database_code_depnum_ccdc_archive 'CCDC 1942931'
loop_
_audit_author_name
_audit_author_address
'Huan Yang'
;lanzhouuniversity
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H120 Er N9 O15 Zn3, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H126 Er N11 O15 Zn3'
_chemical_formula_weight         2085.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.1548(12)
_cell_length_b                   19.2532(17)
_cell_length_c                   19.4848(13)
_cell_angle_alpha                72.372(7)
_cell_angle_beta                 85.842(6)
_cell_angle_gamma                89.624(7)
_cell_volume                     5403.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    239(2)
_cell_measurement_theta_max      25.3960
_cell_measurement_theta_min      3.6460
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2162
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39555
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      239(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13263
_reflns_number_total             21211
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         21211
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+3.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H99A,H99B,H99C} of C99, {H94A,H94B,H94C} of C94, {H96A,
  H96B,H96C} of C96, {H97A,H97B,H97C} of C97, {H95A,H95B,H95C} of C95, All C(H,
  H) groups, All N(H) groups
 At 1.5 times of:
  {H67A,H67B,H67C} of C67, {H92A,H92B,H92C} of C92, {H72A,H72B,H72C} of C72,
  {H19A,H19B,H19C} of C19, {H18A,H18B,H18C} of C18, {H71A,H71B,H71C} of C71,
  {H66A,H66B,H66C} of C66, {H47A,H47B,H47C} of C47, {H70A,H70B,H70C} of C70,
  {H23A,H23B,H23C} of C23, {H91A,H91B,H91C} of C91, {H46A,H46B,H46C} of C46,
  {H22A,H22B,H22C} of C22, {H48A,H48B,H48C} of C48, {H20A,H20B,H20C} of C20,
  {H24A,H24B,H24C} of C24, {H68A,H68B,H68C} of C68, {H43A,H43B,H43C} of C43,
  {H3BA,H3BB,H3BC} of C3B, {H44A,H44B,H44C} of C44, {H42D,H42E,H42F} of C42A,
  {H90A,H90B,H90C} of C90, {H42A,H42B,H42C} of C42
2. Restrained distances
 C43-C41 \\sim C41-C42A
 with sigma of 0.02
 C3B-C41 \\sim C41-C44
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.015
Uanis(C96) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C43) = Uanis(C42A)
Uanis(C3B) = Uanis(C44)
5. Others
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 1-FVAR(1)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=FVAR(1)
6.a Riding coordinates:
 N1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C80(H80A,H80B), C57(H57A,H57B), C81(H81A,H81B), C32(H32A,
 H32B), C33(H33A,H33B), C9(H9A,H9B), C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C82(H82), N8(H8), C14(H14), N3(H3), C58(H58), N5(H5), C74(H74), C62(H62),
 C75(H75), C53(H53), C77(H77), C76(H76), C60(H60), C12(H12), C26(H26), C10(H10),
  C38(H38), C34(H34), C50(H50), C27(H27), C2(H2), C29(H29), C28(H28), C52(H52),
 C5(H5A), C4(H4), C84(H84), C36(H36), C51(H51), C3(H3A), C86(H86)
6.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C48(H48A,H48B,
 H48C), C70(H70A,H70B,H70C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C), C46(H46A,
 H46B,H46C), C91(H91A,H91B,H91C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C),
 C71(H71A,H71B,H71C), C92(H92A,H92B,H92C), C66(H66A,H66B,H66C), C72(H72A,H72B,
 H72C), C67(H67A,H67B,H67C), C19(H19A,H19B,H19C), C90(H90A,H90B,H90C), C99(H99A,
 H99B,H99C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C95(H95A,H95B,H95C),
 C97(H97A,H97B,H97C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C3B(H3BA,H3BB,
 H3BC), C42A(H42D,H42E,H42F), C44(H44A,H44B,H44C)
;
_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
Zn2 Zn 0.56401(5) 0.54931(4) 0.75915(4) 0.04007(18) Uani 1 1 d . U . . .
Zn2B Zn 0.17634(4) 0.79750(4) 0.81648(4) 0.03721(19) Uani 1 1 d . U . . .
Zn4 Zn 0.67753(5) 0.89362(4) 0.68601(4) 0.0438(2) Uani 1 1 d . U . . .
C82 C 0.2482(4) 0.9369(4) 0.8215(4) 0.0470(14) Uani 1 1 d . U . . .
H82 H 0.268325 0.985136 0.799066 0.056 Uiso 1 1 calc R . . . .
O6 O 0.5059(3) 0.4687(2) 0.8301(2) 0.0417(8) Uani 1 1 d . U . . .
O3 O 0.6453(3) 0.9912(2) 0.6369(2) 0.0460(9) Uani 1 1 d . U . . .
O12 O 0.2202(3) 0.7894(3) 0.9157(2) 0.0448(8) Uani 1 1 d . U . . .
O9 O 0.1535(2) 0.8069(2) 0.7118(2) 0.0386(8) Uani 1 1 d . U . . .
N8 N 0.3373(3) 0.8167(3) 0.6819(2) 0.0316(10) Uani 1 1 d . U . . .
H8 H 0.281434 0.804917 0.685714 0.038 Uiso 1 1 calc R . . . .
O8 O 0.5077(2) 0.7044(2) 0.8325(2) 0.0371(6) Uani 1 1 d . U . . .
O5 O 0.6464(3) 0.6806(2) 0.6376(2) 0.0463(7) Uani 1 1 d . U . . .
C14 C 0.6919(4) 1.1820(4) 0.6003(3) 0.0387(12) Uani 1 1 d . U . . .
H14 H 0.666315 1.226968 0.577538 0.046 Uiso 1 1 calc R . . . .
O10 O 0.4910(2) 0.6352(2) 0.7248(2) 0.0366(6) Uani 1 1 d . U . . .
O2 O 0.7304(3) 0.7386(2) 0.7680(2) 0.0474(7) Uani 1 1 d . U . . .
N2 N 0.7888(3) 0.9194(3) 0.7217(3) 0.0497(12) Uani 1 1 d . U . . .
N3 N 0.6463(4) 0.6563(3) 0.5346(3) 0.0559(13) Uani 1 1 d . U . . .
H3 H 0.663280 0.667142 0.488876 0.067 Uiso 1 1 calc R . . . .
O1 O 0.6467(2) 0.6102(2) 0.7894(2) 0.0410(6) Uani 1 1 d . U . . .
O7 O 0.5898(2) 0.8344(2) 0.7591(2) 0.0399(6) Uani 1 1 d . U . . .
O4 O 0.6677(2) 0.8213(2) 0.6347(2) 0.0419(6) Uani 1 1 d . U . . .
C16 C 0.6857(4) 1.0519(4) 0.6364(3) 0.0388(12) Uani 1 1 d . U . . .
O15 O 0.0523(3) 0.8324(3) 0.8442(3) 0.0612(11) Uani 1 1 d . U . . .
C56 C 0.3428(4) 0.6496(3) 0.8786(3) 0.0385(13) Uani 1 1 d . U . . .
H56A H 0.370416 0.612564 0.916988 0.046 Uiso 1 1 calc R . . . .
H56B H 0.361802 0.641445 0.832536 0.046 Uiso 1 1 calc R . . . .
N7 N 0.2483(3) 0.8954(3) 0.7805(3) 0.0416(10) Uani 1 1 d . U . . .
N4 N 0.6052(4) 0.4955(3) 0.6896(3) 0.0492(11) Uani 1 1 d . U . . .
C15 C 0.6466(4) 1.1201(4) 0.6011(3) 0.0346(10) Uani 1 1 d . U . . .
C55 C 0.4549(4) 0.7442(3) 0.8553(3) 0.0332(10) Uani 1 1 d . U . . .
C58 C 0.1498(4) 0.6545(4) 0.7968(3) 0.0390(11) Uani 1 1 d . U . . .
H58 H 0.148989 0.603318 0.814862 0.047 Uiso 1 1 calc R . . . .
C54 C 0.4811(4) 0.8167(4) 0.8587(4) 0.0387(11) Uani 1 1 d . U . . .
C59 C 0.0972(4) 0.6859(4) 0.7350(3) 0.0352(11) Uani 1 1 d . U . . .
C80 C 0.3624(4) 0.8884(3) 0.6857(3) 0.0358(12) Uani 1 1 d . U . . .
H80A H 0.390270 0.917185 0.638851 0.043 Uiso 1 1 calc R . . . .
H80B H 0.405872 0.882719 0.721797 0.043 Uiso 1 1 calc R . . . .
C79 C 0.3969(4) 0.7688(3) 0.6729(3) 0.0308(10) Uani 1 1 d . U . . .
C45 C 0.4071(4) 0.3705(4) 0.9486(4) 0.0424(11) Uani 1 1 d . U . . .
N6 N 0.1971(3) 0.6882(3) 0.8296(3) 0.0384(8) Uani 1 1 d . U . . .
C73 C 0.4143(4) 0.6339(3) 0.6940(3) 0.0341(11) Uani 1 1 d . U . . .
Er1 Er 0.59444(2) 0.72627(2) 0.72831(2) 0.03660(10) Uani 1 1 d . U . . .
C61 C 0.0014(4) 0.6561(4) 0.6530(4) 0.0391(12) Uani 1 1 d . U . . .
C68 C 0.0117(5) 0.5412(5) 0.6189(5) 0.074(2) Uani 1 1 d . U . . .
H68A H 0.050706 0.563898 0.576344 0.111 Uiso 1 1 calc GR . . . .
H68B H -0.021865 0.501944 0.610900 0.111 Uiso 1 1 calc GR . . . .
H68C H 0.046552 0.521727 0.660087 0.111 Uiso 1 1 calc GR . . . .
C69 C 0.0676(4) 0.8610(4) 0.5760(4) 0.0439(11) Uani 1 1 d . U . . .
N5 N 0.3727(3) 0.7208(3) 0.8775(3) 0.0404(12) Uani 1 1 d . U . . .
H5 H 0.335749 0.749188 0.891747 0.048 Uiso 1 1 calc R . . . .
O13 O 0.0222(3) 0.7155(4) 0.8923(3) 0.0803(16) Uani 1 1 d . U . . .
C7 C 0.7895(4) 0.7032(4) 0.7992(4) 0.0575(19) Uani 1 1 d . U . . .
C6 C 0.7825(4) 0.6255(4) 0.8400(3) 0.0404(12) Uani 1 1 d . U . . .
C74 C 0.3804(4) 0.5683(4) 0.6891(4) 0.0463(15) Uani 1 1 d . U . . .
H74 H 0.411216 0.524845 0.707476 0.056 Uiso 1 1 calc R . . . .
C40 C 0.4978(4) 0.4024(4) 0.8272(4) 0.0428(13) Uani 1 1 d . U . . .
C57 C 0.2425(4) 0.6405(4) 0.8912(3) 0.0408(12) Uani 1 1 d . U . . .
H57A H 0.226066 0.589589 0.898208 0.049 Uiso 1 1 calc R . . . .
H57B H 0.222867 0.652459 0.935273 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5601(4) 1.1226(4) 0.5650(3) 0.0404(11) Uani 1 1 d . U . . .
C24 C 0.5749(4) 1.0900(4) 0.5037(3) 0.0491(15) Uani 1 1 d . U . . .
H24A H 0.620317 1.117889 0.468874 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.520199 1.091106 0.480456 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.593545 1.039898 0.522579 0.074 Uiso 1 1 calc GR . . . .
C63 C 0.0577(3) 0.7822(4) 0.6289(3) 0.0348(10) Uani 1 1 d . U . . .
C64 C 0.1034(4) 0.7607(4) 0.6945(3) 0.0349(10) Uani 1 1 d . U . . .
C81 C 0.2840(4) 0.9284(4) 0.7054(3) 0.0392(11) Uani 1 1 d . U . . .
H81A H 0.301394 0.979147 0.698511 0.047 Uiso 1 1 calc R . . . .
H81B H 0.237483 0.928673 0.672837 0.047 Uiso 1 1 calc R . . . .
C78 C 0.3651(4) 0.6985(3) 0.6675(3) 0.0341(11) Uani 1 1 d . U . . .
C31 C 0.6646(4) 0.7025(4) 0.5702(4) 0.0441(12) Uani 1 1 d . U . . .
C62 C 0.0077(4) 0.7293(4) 0.6134(3) 0.0397(12) Uani 1 1 d . U . . .
H62 H -0.024779 0.744579 0.572269 0.048 Uiso 1 1 calc R . . . .
C30 C 0.7040(4) 0.7752(4) 0.5331(4) 0.0433(11) Uani 1 1 d . U . . .
C75 C 0.3020(4) 0.5669(4) 0.6575(4) 0.0495(16) Uani 1 1 d . U . . .
H75 H 0.279768 0.522247 0.655188 0.059 Uiso 1 1 calc R . . . .
N9 N 0.0046(4) 0.7818(4) 0.8859(4) 0.0611(16) Uani 1 1 d . U . . .
C49 C 0.5509(4) 0.8582(4) 0.8120(4) 0.0398(11) Uani 1 1 d . U . . .
C20 C 0.7555(5) 1.3006(4) 0.6613(4) 0.0614(18) Uani 1 1 d . U . . .
H20A H 0.703777 1.314924 0.634098 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.786055 1.343713 0.663925 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.737397 1.269899 0.709667 0.092 Uiso 1 1 calc GR . . . .
C53 C 0.4408(4) 0.8450(4) 0.9112(4) 0.0471(15) Uani 1 1 d . U . . .
H53 H 0.395115 0.817657 0.942871 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3592(5) 0.3050(4) 1.0036(4) 0.0597(18) Uani 1 1 d . U . . .
H48A H 0.312356 0.287915 0.981084 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.334024 0.319349 1.044388 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.400964 0.266131 1.020255 0.090 Uiso 1 1 calc GR . . . .
C77 C 0.2881(4) 0.6946(4) 0.6347(3) 0.0383(12) Uani 1 1 d . U . . .
H77 H 0.256894 0.737636 0.615452 0.046 Uiso 1 1 calc R . . . .
C76 C 0.2552(4) 0.6303(4) 0.6290(4) 0.0463(15) Uani 1 1 d . U . . .
H76 H 0.202650 0.629245 0.606468 0.056 Uiso 1 1 calc R . . . .
C60 C 0.0463(4) 0.6357(4) 0.7161(4) 0.0428(14) Uani 1 1 d . U . . .
H60 H 0.041922 0.587244 0.746233 0.051 Uiso 1 1 calc R . . . .
C17 C 0.8181(4) 1.2580(4) 0.6234(4) 0.0492(12) Uani 1 1 d . U . . .
N1 N 0.8728(4) 0.7353(3) 0.7855(4) 0.074(2) Uani 1 1 d . U . . .
H1 H 0.909896 0.709033 0.769219 0.088 Uiso 1 1 d R . . . .
C39 C 0.4503(4) 0.3493(4) 0.8845(3) 0.0391(11) Uani 1 1 d . U . . .
C12 C 0.8089(4) 1.1178(4) 0.6653(4) 0.0428(14) Uani 1 1 d . U . . .
H12 H 0.862544 1.116798 0.686956 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7385(4) 0.8989(4) 0.5267(4) 0.0503(13) Uani 1 1 d . U . . .
H26 H 0.736702 0.937354 0.547140 0.060 Uiso 1 1 calc R . . . .
C1 C 0.7108(4) 0.5821(4) 0.8334(3) 0.0375(11) Uani 1 1 d . U . . .
O14 O -0.0621(3) 0.7966(4) 0.9204(3) 0.0893(19) Uani 1 1 d . U . . .
C83 C 0.2211(5) 0.9184(4) 0.8977(4) 0.0530(15) Uani 1 1 d . U . . .
C10 C 0.8102(4) 0.9868(4) 0.7089(4) 0.0474(15) Uani 1 1 d . U . . .
H10 H 0.862404 0.995199 0.728661 0.057 Uiso 1 1 calc R . . . .
C25 C 0.7025(4) 0.8299(4) 0.5679(4) 0.0406(10) Uani 1 1 d . U . . .
C70 C 0.1644(4) 0.8751(4) 0.5461(3) 0.0420(15) Uani 1 1 d . U . . .
H70A H 0.201655 0.871318 0.585469 0.063 Uiso 1 1 calc GR . . . .
H70B H 0.170640 0.923604 0.511847 0.063 Uiso 1 1 calc GR . . . .
H70C H 0.182182 0.839322 0.522065 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.7734(4) 1.1843(4) 0.6306(3) 0.0401(12) Uani 1 1 d . U . . .
C11 C 0.7669(4) 1.0512(4) 0.6691(4) 0.0419(13) Uani 1 1 d . U . . .
C23 C 0.4853(4) 1.0804(4) 0.6190(4) 0.0516(17) Uani 1 1 d . U . . .
H23A H 0.501736 1.029901 0.638582 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.431347 1.082966 0.594398 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.475556 1.101933 0.657877 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.5356(5) 0.3805(4) 0.7685(4) 0.0563(18) Uani 1 1 d . U . . .
C32 C 0.5989(5) 0.5883(4) 0.5695(4) 0.0535(15) Uani 1 1 d . U . . .
H32A H 0.579883 0.567694 0.532669 0.064 Uiso 1 1 calc R . . . .
H32B H 0.545806 0.597768 0.596934 0.064 Uiso 1 1 calc R . . . .
C47 C 0.3400(4) 0.4306(4) 0.9228(4) 0.0554(17) Uani 1 1 d . U . . .
H47A H 0.297393 0.414957 0.895479 0.083 Uiso 1 1 calc GR . . . .
H47B H 0.370498 0.474488 0.892328 0.083 Uiso 1 1 calc GR . . . .
H47C H 0.309440 0.440660 0.964198 0.083 Uiso 1 1 calc GR . . . .
C33 C 0.6567(5) 0.5320(4) 0.6214(4) 0.0597(17) Uani 1 1 d . U . . .
H33A H 0.677925 0.495616 0.598417 0.072 Uiso 1 1 calc R . . . .
H33B H 0.708326 0.556870 0.631216 0.072 Uiso 1 1 calc R . . . .
C38 C 0.4448(5) 0.2791(4) 0.8806(4) 0.0525(17) Uani 1 1 d . U . . .
H38 H 0.413827 0.244188 0.919223 0.063 Uiso 1 1 calc R . . . .
C46 C 0.4800(5) 0.3965(4) 0.9869(4) 0.0564(18) Uani 1 1 d . U . . .
H46A H 0.453817 0.406734 1.029687 0.085 Uiso 1 1 calc GR . . . .
H46B H 0.508297 0.440359 0.954397 0.085 Uiso 1 1 calc GR . . . .
H46C H 0.523630 0.358674 1.000786 0.085 Uiso 1 1 calc GR . . . .
C91 C 0.1124(5) 0.7124(5) 1.0547(4) 0.063(2) Uani 1 1 d . U . . .
H91A H 0.124762 0.706536 1.007244 0.095 Uiso 1 1 calc GR . . . .
H91B H 0.057486 0.738310 1.055746 0.095 Uiso 1 1 calc GR . . . .
H91C H 0.107104 0.664791 1.090683 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.5297(4) 1.2015(4) 0.5334(4) 0.0556(17) Uani 1 1 d . U . . .
H22A H 0.517945 1.223021 0.572115 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.476164 1.201699 0.508906 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.575742 1.229563 0.499299 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.9062(5) 1.2482(4) 0.6593(4) 0.064(2) Uani 1 1 d . U . . .
H18A H 0.927200 1.295042 0.661104 0.096 Uiso 1 1 calc GR . . . .
H18B H 0.949486 1.228412 0.631437 0.096 Uiso 1 1 calc GR . . . .
H18C H 0.897406 1.214993 0.707913 0.096 Uiso 1 1 calc GR . . . .
C34 C 0.5852(5) 0.4280(4) 0.7057(4) 0.0582(18) Uani 1 1 d . U . . .
H34 H 0.605961 0.405357 0.671296 0.070 Uiso 1 1 calc R . . . .
C50 C 0.5743(5) 0.9233(4) 0.8213(5) 0.061(2) Uani 1 1 d . U . . .
H50 H 0.620390 0.951338 0.790712 0.074 Uiso 1 1 calc R . . . .
C27 C 0.7758(4) 0.9112(4) 0.4576(4) 0.0594(17) Uani 1 1 d . U . . .
H27 H 0.799775 0.957533 0.432116 0.071 Uiso 1 1 calc R . . . .
C2 C 0.7078(4) 0.5095(4) 0.8749(4) 0.0558(18) Uani 1 1 d . U . . .
H2 H 0.658938 0.480706 0.872656 0.067 Uiso 1 1 calc R . . . .
C9 C 0.8395(5) 0.8636(4) 0.7739(5) 0.0616(19) Uani 1 1 d . U . . .
H9A H 0.884547 0.887765 0.792671 0.074 Uiso 1 1 calc R . . . .
H9B H 0.799332 0.836130 0.814673 0.074 Uiso 1 1 calc R . . . .
C29 C 0.7427(4) 0.7907(4) 0.4629(4) 0.0560(15) Uani 1 1 d . U . . .
H29 H 0.743724 0.753487 0.440869 0.067 Uiso 1 1 calc R . . . .
C65 C -0.0526(4) 0.5984(4) 0.6337(4) 0.0496(13) Uani 1 1 d . U . . .
C71 C 0.0388(4) 0.9182(4) 0.6138(4) 0.0513(15) Uani 1 1 d . U . . .
H71A H -0.024707 0.914695 0.625027 0.077 Uiso 1 1 calc GR . . . .
H71B H 0.054634 0.966602 0.582023 0.077 Uiso 1 1 calc GR . . . .
H71C H 0.068495 0.909256 0.658049 0.077 Uiso 1 1 calc GR . . . .
C88 C 0.2119(4) 0.8444(4) 0.9419(4) 0.0479(13) Uani 1 1 d . U . . .
C8 C 0.8812(5) 0.8145(4) 0.7393(5) 0.066(2) Uani 1 1 d . U . . .
H8A H 0.944086 0.827845 0.727935 0.079 Uiso 1 1 calc R . . . .
H8B H 0.854508 0.819995 0.693641 0.079 Uiso 1 1 calc R . . . .
C28 C 0.7788(5) 0.8563(5) 0.4247(4) 0.0631(18) Uani 1 1 d . U . . .
H28 H 0.805056 0.864433 0.377694 0.076 Uiso 1 1 calc R . . . .
C92 C 0.2770(5) 0.7169(5) 1.0687(4) 0.080(2) Uani 1 1 d . U . . .
H92A H 0.272798 0.668622 1.103481 0.120 Uiso 1 1 calc GR . . . .
H92B H 0.323833 0.744662 1.080251 0.120 Uiso 1 1 calc GR . . . .
H92C H 0.290174 0.712784 1.020615 0.120 Uiso 1 1 calc GR . . . .
C52 C 0.4648(5) 0.9101(4) 0.9185(5) 0.068(2) Uani 1 1 d . U . . .
H52 H 0.435648 0.928294 0.953516 0.082 Uiso 1 1 calc R . . . .
C66 C -0.1008(5) 0.6307(5) 0.5649(4) 0.070(2) Uani 1 1 d . U . . .
H66A H -0.140723 0.668138 0.571392 0.105 Uiso 1 1 calc GR . . . .
H66B H -0.134384 0.592452 0.555041 0.105 Uiso 1 1 calc GR . . . .
H66C H -0.057891 0.651813 0.524577 0.105 Uiso 1 1 calc GR . . . .
C5 C 0.8494(5) 0.5924(4) 0.8859(4) 0.0553(17) Uani 1 1 d . U . . .
H5A H 0.897683 0.620759 0.890306 0.066 Uiso 1 1 calc R . . . .
C87 C 0.1952(5) 0.8327(5) 1.0186(4) 0.0633(15) Uani 1 1 d . U . . .
C72 C 0.0105(5) 0.8729(5) 0.5115(4) 0.0650(19) Uani 1 1 d . U . . .
H72A H 0.026613 0.838051 0.485879 0.098 Uiso 1 1 calc GR . . . .
H72B H 0.020374 0.921981 0.479170 0.098 Uiso 1 1 calc GR . . . .
H72C H -0.051428 0.866074 0.528751 0.098 Uiso 1 1 calc GR . . . .
C89 C 0.1885(6) 0.7561(5) 1.0714(4) 0.0726(15) Uani 1 1 d . U . . .
C4 C 0.8447(5) 0.5200(5) 0.9238(5) 0.074(2) Uani 1 1 d . U . . .
H4 H 0.890368 0.498979 0.953195 0.088 Uiso 1 1 calc R . . . .
C67 C -0.1190(5) 0.5589(5) 0.6950(4) 0.078(3) Uani 1 1 d . U . . .
H67A H -0.088827 0.539289 0.738821 0.117 Uiso 1 1 calc GR . . . .
H67B H -0.146977 0.519436 0.682837 0.117 Uiso 1 1 calc GR . . . .
H67C H -0.163675 0.592756 0.702392 0.117 Uiso 1 1 calc GR . . . .
C84 C 0.2112(6) 0.9758(5) 0.9264(5) 0.074(2) Uani 1 1 d . U . . .
H84 H 0.221099 1.023516 0.895390 0.088 Uiso 1 1 calc R . . . .
C37 C 0.4820(7) 0.2557(5) 0.8231(5) 0.083(2) Uani 1 1 d . U . . .
C36 C 0.5248(6) 0.3077(4) 0.7680(5) 0.084(3) Uani 1 1 d . U . . .
H36 H 0.548296 0.294952 0.727589 0.101 Uiso 1 1 calc R . . . .
C51 C 0.5338(5) 0.9488(4) 0.8725(5) 0.078(3) Uani 1 1 d . U . . .
H51 H 0.552666 0.993456 0.877070 0.093 Uiso 1 1 calc R . . . .
C3 C 0.7736(5) 0.4774(5) 0.9196(4) 0.070(2) Uani 1 1 d . U . . .
H3A H 0.769785 0.427704 0.946327 0.085 Uiso 1 1 calc R . . . .
C19 C 0.8346(5) 1.3005(4) 0.5447(4) 0.071(2) Uani 1 1 d . U . . .
H19A H 0.779305 1.306111 0.521622 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.876135 1.274648 0.521502 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.859022 1.348247 0.540430 0.106 Uiso 1 1 calc GR . . . .
C85 C 0.1876(7) 0.9665(6) 0.9980(5) 0.091(3) Uani 1 1 d . U . . .
C86 C 0.1827(6) 0.8935(5) 1.0420(5) 0.084(2) Uani 1 1 d . U . . .
H86 H 0.169847 0.885199 1.091800 0.101 Uiso 1 1 calc R . . . .
C90 C 0.1674(7) 0.7561(6) 1.1499(5) 0.110(3) Uani 1 1 d . U . . .
H90A H 0.111379 0.779899 1.153608 0.165 Uiso 1 1 calc GR . . . .
H90B H 0.213907 0.782157 1.164005 0.165 Uiso 1 1 calc GR . . . .
H90C H 0.163484 0.706283 1.181549 0.165 Uiso 1 1 calc GR . . . .
C41 C 0.4693(7) 0.1765(5) 0.8206(6) 0.0856(16) Uani 1 1 d D U . . .
C93 C 0.1666(7) 1.0323(6) 1.0281(6) 0.099(2) Uani 1 1 d . U . . .
C100 C 0.3095(8) 0.3533(6) 0.6724(6) 0.105(4) Uani 1 1 d . U . . .
N10 N 0.3314(9) 0.3496(7) 0.6177(5) 0.155(5) Uani 1 1 d . U . . .
C99 C 0.2794(9) 0.3538(7) 0.7457(6) 0.144(5) Uani 1 1 d . U . . .
H99A H 0.240363 0.394583 0.742790 0.173 Uiso 1 1 calc GR . . . .
H99B H 0.330154 0.358633 0.771603 0.173 Uiso 1 1 calc GR . . . .
H99C H 0.247815 0.308630 0.770982 0.173 Uiso 1 1 calc GR . . . .
C94 C 0.0797(8) 1.0189(7) 1.0760(7) 0.146(4) Uani 1 1 d . U . . .
H94A H 0.033669 1.004192 1.050919 0.175 Uiso 1 1 calc GR . . . .
H94B H 0.062585 1.063311 1.086794 0.175 Uiso 1 1 calc GR . . . .
H94C H 0.087777 0.980604 1.120678 0.175 Uiso 1 1 calc GR . . . .
C96 C 0.1549(10) 1.1043(7) 0.9696(7) 0.154(4) Uani 1 1 d . U . . .
H96A H 0.209746 1.117903 0.939612 0.184 Uiso 1 1 calc GR . . . .
H96B H 0.139414 1.141846 0.991946 0.184 Uiso 1 1 calc GR . . . .
H96C H 0.108116 1.098917 0.940099 0.184 Uiso 1 1 calc GR . . . .
C95 C 0.2426(9) 1.0374(8) 1.0692(8) 0.184(5) Uani 1 1 d . U . . .
H95A H 0.245501 0.993286 1.109460 0.221 Uiso 1 1 calc GR . . . .
H95B H 0.235784 1.079057 1.087198 0.221 Uiso 1 1 calc GR . . . .
H95C H 0.296658 1.043283 1.037969 0.221 Uiso 1 1 calc GR . . . .
O11 O 0.4787(2) 0.7845(2) 0.6694(2) 0.0363(7) Uani 1 1 d . U . . .
C98 C 0.0953(8) 0.4135(9) 0.8804(10) 0.133(4) Uani 1 1 d . U . . .
N11 N 0.1003(9) 0.4408(8) 0.8198(8) 0.193(6) Uani 1 1 d . U . . .
C97 C 0.0971(9) 0.3622(9) 0.9504(8) 0.174(6) Uani 1 1 d . U . . .
H97A H 0.103329 0.313508 0.946033 0.208 Uiso 1 1 calc GR . . . .
H97B H 0.042362 0.364705 0.978576 0.208 Uiso 1 1 calc GR . . . .
H97C H 0.146659 0.373418 0.974215 0.208 Uiso 1 1 calc GR . . . .
C42 C 0.5469(7) 0.1555(5) 0.7785(6) 0.102(2) Uani 1 1 d . U . . .
H42A H 0.548628 0.185749 0.728527 0.152 Uiso 1 1 calc GR . . . .
H42B H 0.540708 0.104687 0.780777 0.152 Uiso 1 1 calc GR . . . .
H42C H 0.601324 0.162460 0.799066 0.152 Uiso 1 1 calc GR . . . .
C43 C 0.4296(12) 0.1221(8) 0.8931(9) 0.091(2) Uani 0.594(9) 1 d D U P A 2
H43A H 0.472902 0.113573 0.928920 0.136 Uiso 0.594(9) 1 calc GR . P A 2
H43B H 0.414350 0.076404 0.885275 0.136 Uiso 0.594(9) 1 calc GR . P A 2
H43C H 0.376903 0.142730 0.910024 0.136 Uiso 0.594(9) 1 calc GR . P A 2
C3B C 0.3949(10) 0.1710(10) 0.7749(10) 0.100(2) Uani 0.594(9) 1 d D U P A 2
H3BA H 0.341000 0.189048 0.792946 0.150 Uiso 0.594(9) 1 calc GR . P A 2
H3BB H 0.386051 0.120436 0.777182 0.150 Uiso 0.594(9) 1 calc GR . P A 2
H3BC H 0.409851 0.199851 0.725248 0.150 Uiso 0.594(9) 1 calc GR . P A 2
C42A C 0.5171(16) 0.1378(9) 0.8978(10) 0.091(2) Uani 0.406(9) 1 d D U P A 1
H42D H 0.562529 0.170404 0.903641 0.136 Uiso 0.406(9) 1 calc GR . P A 1
H42E H 0.543580 0.092233 0.896340 0.136 Uiso 0.406(9) 1 calc GR . P A 1
H42F H 0.472776 0.128410 0.938198 0.136 Uiso 0.406(9) 1 calc GR . P A 1
C44 C 0.3814(12) 0.1563(15) 0.8299(17) 0.100(2) Uani 0.406(9) 1 d D U P A 1
H44A H 0.351622 0.175819 0.865619 0.150 Uiso 0.406(9) 1 calc GR . P A 1
H44B H 0.376067 0.103524 0.846221 0.150 Uiso 0.406(9) 1 calc GR . P A 1
H44C H 0.354450 0.175227 0.784374 0.150 Uiso 0.406(9) 1 calc GR . P A 1


_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
Zn2 O6 1.907(4) . ?
Zn2 O10 1.954(4) . ?
Zn2 O1 1.959(4) . ?
Zn2 N4 2.005(5) . ?
Zn2 Er1 3.3049(9) . ?
Zn2B O12 2.050(4) . ?
Zn2B O9 2.047(4) . ?
Zn2B O15 2.081(4) . ?
Zn2B N7 2.084(5) . ?
Zn2B N6 2.066(5) . ?
Zn4 O3 1.910(5) . ?
Zn4 N2 1.991(5) . ?
Zn4 O7 1.965(4) . ?
Zn4 O4 1.957(4) . ?
Zn4 Er1 3.3077(9) . ?
C82 H82 0.9400 . ?
C82 N7 1.290(7) . ?
C82 C83 1.448(9) . ?
O6 C40 1.301(7) . ?
O3 C16 1.321(7) . ?
O12 C88 1.309(8) . ?
O9 C64 1.306(7) . ?
N8 H8 0.8700 . ?
N8 C80 1.459(7) . ?
N8 C79 1.327(7) . ?
O8 C55 1.254(7) . ?
O8 Er1 2.264(4) . ?
O5 Er1 2.290(4) . ?
O5 C31 1.262(7) . ?
C14 H14 0.9400 . ?
C14 C15 1.375(8) . ?
C14 C13 1.414(8) . ?
O10 C73 1.349(7) . ?
O10 Er1 2.380(4) . ?
O2 Er1 2.290(4) . ?
O2 C7 1.208(8) . ?
N2 C10 1.285(8) . ?
N2 C9 1.489(9) . ?
N3 H3 0.8700 . ?
N3 C31 1.325(8) . ?
N3 C32 1.448(8) . ?
O1 Er1 2.355(4) . ?
O1 C1 1.343(7) . ?
O7 Er1 2.333(4) . ?
O7 C49 1.347(7) . ?
O4 Er1 2.369(4) . ?
O4 C25 1.331(7) . ?
C16 C15 1.432(9) . ?
C16 C11 1.425(8) . ?
O15 N9 1.255(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 N5 1.440(7) . ?
C56 C57 1.524(8) . ?
N7 C81 1.473(7) . ?
N4 C33 1.469(8) . ?
N4 C34 1.275(8) . ?
C15 C21 1.525(8) . ?
C55 C54 1.476(8) . ?
C55 N5 1.324(7) . ?
C58 H58 0.9400 . ?
C58 C59 1.463(8) . ?
C58 N6 1.292(7) . ?
C54 C49 1.420(8) . ?
C54 C53 1.398(9) . ?
C59 C64 1.418(9) . ?
C59 C60 1.390(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 C81 1.501(8) . ?
C79 C78 1.474(8) . ?
C79 O11 1.270(6) . ?
C45 C48 1.532(9) . ?
C45 C39 1.531(9) . ?
C45 C47 1.528(9) . ?
C45 C46 1.543(8) . ?
N6 C57 1.484(7) . ?
C73 C74 1.399(8) . ?
C73 C78 1.424(8) . ?
Er1 O11 2.266(4) . ?
C61 C62 1.387(9) . ?
C61 C60 1.397(8) . ?
C61 C65 1.533(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C68 C65 1.544(10) . ?
C69 C63 1.555(9) . ?
C69 C70 1.534(8) . ?
C69 C71 1.545(9) . ?
C69 C72 1.536(9) . ?
N5 H5 0.8700 . ?
O13 N9 1.273(8) . ?
C7 C6 1.466(10) . ?
C7 N1 1.382(8) . ?
C6 C1 1.412(8) . ?
C6 C5 1.418(9) . ?
C74 H74 0.9400 . ?
C74 C75 1.382(9) . ?
C40 C39 1.418(8) . ?
C40 C35 1.417(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C21 C24 1.511(8) . ?
C21 C23 1.541(8) . ?
C21 C22 1.538(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C63 C64 1.446(8) . ?
C63 C62 1.389(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C78 C77 1.385(8) . ?
C31 C30 1.474(9) . ?
C62 H62 0.9400 . ?
C30 C25 1.414(9) . ?
C30 C29 1.394(9) . ?
C75 H75 0.9400 . ?
C75 C76 1.391(9) . ?
N9 O14 1.252(7) . ?
C49 C50 1.373(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 C17 1.539(10) . ?
C53 H53 0.9400 . ?
C53 C52 1.359(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C77 H77 0.9400 . ?
C77 C76 1.375(8) . ?
C76 H76 0.9400 . ?
C60 H60 0.9400 . ?
C17 C13 1.539(9) . ?
C17 C18 1.536(9) . ?
C17 C19 1.506(10) . ?
N1 H1 0.8598 . ?
N1 C8 1.519(10) . ?
C39 C38 1.381(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.380(9) . ?
C12 C11 1.416(8) . ?
C26 H26 0.9400 . ?
C26 C25 1.417(8) . ?
C26 C27 1.373(9) . ?
C1 C2 1.385(9) . ?
C83 C88 1.426(10) . ?
C83 C84 1.384(10) . ?
C10 H10 0.9400 . ?
C10 C11 1.430(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C35 C34 1.447(9) . ?
C35 C36 1.416(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.554(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C38 H38 0.9400 . ?
C38 C37 1.409(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C91 C89 1.541(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C34 H34 0.9400 . ?
C50 H50 0.9400 . ?
C50 C51 1.346(10) . ?
C27 H27 0.9400 . ?
C27 C28 1.392(10) . ?
C2 H2 0.9400 . ?
C2 C3 1.387(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.437(10) . ?
C29 H29 0.9400 . ?
C29 C28 1.352(9) . ?
C65 C66 1.534(10) . ?
C65 C67 1.517(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C88 C87 1.446(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C28 H28 0.9400 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C92 C89 1.540(12) . ?
C52 H52 0.9400 . ?
C52 C51 1.386(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C5 H5A 0.9400 . ?
C5 C4 1.365(10) . ?
C87 C89 1.521(12) . ?
C87 C86 1.386(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C89 C90 1.541(10) . ?
C4 H4 0.9400 . ?
C4 C3 1.382(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C84 H84 0.9400 . ?
C84 C85 1.371(11) . ?
C37 C36 1.354(11) . ?
C37 C41 1.554(11) . ?
C36 H36 0.9400 . ?
C51 H51 0.9400 . ?
C3 H3A 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C85 C86 1.406(13) . ?
C85 C93 1.572(12) . ?
C86 H86 0.9400 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C41 C42 1.508(12) . ?
C41 C43 1.562(15) . ?
C41 C3B 1.510(15) . ?
C41 C42A 1.678(18) . ?
C41 C44 1.374(17) . ?
C93 C94 1.535(13) . ?
C93 C96 1.522(16) . ?
C93 C95 1.469(14) . ?
C100 N10 1.115(12) . ?
C100 C99 1.470(14) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C98 N11 1.134(18) . ?
C98 C97 1.423(18) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B H3BC 0.9700 . ?
C42A H42D 0.9700 . ?
C42A H42E 0.9700 . ?
C42A H42F 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn2 O10 115.03(17) . . ?
O6 Zn2 O1 119.25(18) . . ?
O6 Zn2 N4 97.0(2) . . ?
O6 Zn2 Er1 138.99(13) . . ?
O10 Zn2 O1 88.36(17) . . ?
O10 Zn2 N4 118.5(2) . . ?
O10 Zn2 Er1 45.35(11) . . ?
O1 Zn2 N4 120.6(2) . . ?
O1 Zn2 Er1 44.62(13) . . ?
N4 Zn2 Er1 123.92(17) . . ?
O12 Zn2B O15 92.38(19) . . ?
O12 Zn2B N7 85.44(19) . . ?
O12 Zn2B N6 92.3(2) . . ?
O9 Zn2B O12 170.85(16) . . ?
O9 Zn2B O15 96.08(18) . . ?
O9 Zn2B N7 89.44(19) . . ?
O9 Zn2B N6 86.51(19) . . ?
O15 Zn2B N7 101.7(2) . . ?
N6 Zn2B O15 120.1(2) . . ?
N6 Zn2B N7 138.3(2) . . ?
O3 Zn4 N2 96.4(2) . . ?
O3 Zn4 O7 116.72(18) . . ?
O3 Zn4 O4 117.12(19) . . ?
O3 Zn4 Er1 139.03(12) . . ?
N2 Zn4 Er1 124.25(17) . . ?
O7 Zn4 N2 116.6(2) . . ?
O7 Zn4 Er1 43.96(13) . . ?
O4 Zn4 N2 124.9(2) . . ?
O4 Zn4 O7 86.96(17) . . ?
O4 Zn4 Er1 44.98(12) . . ?
N7 C82 H82 116.0 . . ?
N7 C82 C83 127.9(7) . . ?
C83 C82 H82 116.0 . . ?
C40 O6 Zn2 127.3(4) . . ?
C16 O3 Zn4 127.2(4) . . ?
C88 O12 Zn2B 120.1(4) . . ?
C64 O9 Zn2B 122.7(4) . . ?
C80 N8 H8 118.9 . . ?
C79 N8 H8 118.9 . . ?
C79 N8 C80 122.2(5) . . ?
C55 O8 Er1 131.5(4) . . ?
C31 O5 Er1 139.0(4) . . ?
C15 C14 H14 117.0 . . ?
C15 C14 C13 126.0(6) . . ?
C13 C14 H14 117.0 . . ?
Zn2 O10 Er1 98.91(15) . . ?
C73 O10 Zn2 123.2(4) . . ?
C73 O10 Er1 136.1(4) . . ?
C7 O2 Er1 141.8(5) . . ?
C10 N2 Zn4 119.4(5) . . ?
C10 N2 C9 118.2(6) . . ?
C9 N2 Zn4 121.5(4) . . ?
C31 N3 H3 119.1 . . ?
C31 N3 C32 121.8(6) . . ?
C32 N3 H3 119.1 . . ?
Zn2 O1 Er1 99.61(17) . . ?
C1 O1 Zn2 122.6(4) . . ?
C1 O1 Er1 137.7(4) . . ?
Zn4 O7 Er1 100.27(18) . . ?
C49 O7 Zn4 122.2(4) . . ?
C49 O7 Er1 137.3(4) . . ?
Zn4 O4 Er1 99.30(17) . . ?
C25 O4 Zn4 124.1(4) . . ?
C25 O4 Er1 136.4(4) . . ?
O3 C16 C15 118.5(5) . . ?
O3 C16 C11 121.8(6) . . ?
C11 C16 C15 119.7(5) . . ?
N9 O15 Zn2B 113.0(5) . . ?
H56A C56 H56B 107.9 . . ?
N5 C56 H56A 109.1 . . ?
N5 C56 H56B 109.1 . . ?
N5 C56 C57 112.3(5) . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C82 N7 Zn2B 119.0(4) . . ?
C82 N7 C81 115.8(5) . . ?
C81 N7 Zn2B 123.9(4) . . ?
C33 N4 Zn2 121.8(5) . . ?
C34 N4 Zn2 118.1(5) . . ?
C34 N4 C33 120.1(6) . . ?
C14 C15 C16 116.6(5) . . ?
C14 C15 C21 122.6(6) . . ?
C16 C15 C21 120.8(5) . . ?
O8 C55 C54 122.3(5) . . ?
O8 C55 N5 119.3(6) . . ?
N5 C55 C54 118.4(6) . . ?
C59 C58 H58 115.9 . . ?
N6 C58 H58 115.9 . . ?
N6 C58 C59 128.1(6) . . ?
C49 C54 C55 121.5(6) . . ?
C53 C54 C55 120.6(6) . . ?
C53 C54 C49 117.8(6) . . ?
C64 C59 C58 122.2(6) . . ?
C60 C59 C58 114.7(6) . . ?
C60 C59 C64 122.9(6) . . ?
N8 C80 H80A 109.3 . . ?
N8 C80 H80B 109.3 . . ?
N8 C80 C81 111.8(5) . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
N8 C79 C78 118.2(5) . . ?
O11 C79 N8 119.5(5) . . ?
O11 C79 C78 122.3(5) . . ?
C48 C45 C46 107.8(6) . . ?
C39 C45 C48 111.0(6) . . ?
C39 C45 C46 108.8(5) . . ?
C47 C45 C48 108.5(5) . . ?
C47 C45 C39 110.2(6) . . ?
C47 C45 C46 110.5(6) . . ?
C58 N6 Zn2B 119.5(4) . . ?
C58 N6 C57 115.2(5) . . ?
C57 N6 Zn2B 122.5(4) . . ?
O10 C73 C74 120.4(6) . . ?
O10 C73 C78 121.0(5) . . ?
C74 C73 C78 118.5(5) . . ?
Zn2 Er1 Zn4 165.27(2) . . ?
O8 Er1 Zn2 82.36(11) . . ?
O8 Er1 Zn4 108.42(10) . . ?
O8 Er1 O5 145.55(15) . . ?
O8 Er1 O10 75.10(14) . . ?
O8 Er1 O2 100.78(15) . . ?
O8 Er1 O1 81.25(15) . . ?
O8 Er1 O7 72.91(14) . . ?
O8 Er1 O4 142.46(15) . . ?
O8 Er1 O11 87.93(14) . . ?
O5 Er1 Zn2 64.05(11) . . ?
O5 Er1 Zn4 106.01(11) . . ?
O5 Er1 O10 73.11(14) . . ?
O5 Er1 O2 95.65(16) . . ?
O5 Er1 O1 75.91(16) . . ?
O5 Er1 O7 141.20(15) . . ?
O5 Er1 O4 71.17(15) . . ?
O10 Er1 Zn2 35.74(10) . . ?
O10 Er1 Zn4 155.42(10) . . ?
O2 Er1 Zn2 105.55(12) . . ?
O2 Er1 Zn4 63.27(12) . . ?
O2 Er1 O10 141.03(15) . . ?
O2 Er1 O1 70.74(15) . . ?
O2 Er1 O7 74.21(16) . . ?
O2 Er1 O4 74.78(15) . . ?
O1 Er1 Zn2 35.77(10) . . ?
O1 Er1 Zn4 133.96(9) . . ?
O1 Er1 O10 70.34(14) . . ?
O1 Er1 O4 128.88(14) . . ?
O7 Er1 Zn2 154.59(10) . . ?
O7 Er1 Zn4 35.77(10) . . ?
O7 Er1 O10 136.54(13) . . ?
O7 Er1 O1 131.06(15) . . ?
O7 Er1 O4 70.03(15) . . ?
O4 Er1 Zn2 135.08(11) . . ?
O4 Er1 Zn4 35.72(11) . . ?
O4 Er1 O10 131.31(14) . . ?
O11 Er1 Zn2 107.99(10) . . ?
O11 Er1 Zn4 82.94(10) . . ?
O11 Er1 O5 95.04(15) . . ?
O11 Er1 O10 72.78(14) . . ?
O11 Er1 O2 146.17(15) . . ?
O11 Er1 O1 143.09(14) . . ?
O11 Er1 O7 77.40(14) . . ?
O11 Er1 O4 78.53(14) . . ?
C62 C61 C60 115.8(6) . . ?
C62 C61 C65 125.0(6) . . ?
C60 C61 C65 119.2(6) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C70 C69 C63 109.1(5) . . ?
C70 C69 C71 109.6(5) . . ?
C70 C69 C72 107.7(6) . . ?
C71 C69 C63 111.5(5) . . ?
C72 C69 C63 112.3(5) . . ?
C72 C69 C71 106.6(6) . . ?
C56 N5 H5 119.0 . . ?
C55 N5 C56 121.9(5) . . ?
C55 N5 H5 119.0 . . ?
O2 C7 C6 124.7(6) . . ?
O2 C7 N1 116.8(7) . . ?
N1 C7 C6 117.7(6) . . ?
C1 C6 C7 121.1(6) . . ?
C1 C6 C5 118.9(7) . . ?
C5 C6 C7 120.0(6) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.5(7) . . ?
C75 C74 H74 119.8 . . ?
O6 C40 C39 119.8(6) . . ?
O6 C40 C35 122.2(6) . . ?
C35 C40 C39 117.9(6) . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
N6 C57 C56 111.7(5) . . ?
N6 C57 H57A 109.3 . . ?
N6 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C15 C21 C23 111.4(5) . . ?
C15 C21 C22 111.2(5) . . ?
C24 C21 C15 108.8(5) . . ?
C24 C21 C23 109.7(5) . . ?
C24 C21 C22 108.1(6) . . ?
C22 C21 C23 107.5(5) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C64 C63 C69 120.9(5) . . ?
C62 C63 C69 121.3(6) . . ?
C62 C63 C64 117.8(6) . . ?
O9 C64 C59 122.2(6) . . ?
O9 C64 C63 121.3(6) . . ?
C59 C64 C63 116.2(6) . . ?
N7 C81 C80 112.4(5) . . ?
N7 C81 H81A 109.1 . . ?
N7 C81 H81B 109.1 . . ?
C80 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
H81A C81 H81B 107.9 . . ?
C73 C78 C79 120.7(5) . . ?
C77 C78 C79 120.6(6) . . ?
C77 C78 C73 118.7(5) . . ?
O5 C31 N3 116.1(6) . . ?
O5 C31 C30 122.1(6) . . ?
N3 C31 C30 121.8(6) . . ?
C61 C62 C63 126.0(6) . . ?
C61 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C25 C30 C31 120.6(6) . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 C25 119.4(6) . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.3(6) . . ?
C76 C75 H75 119.4 . . ?
O15 N9 O13 120.6(6) . . ?
O14 N9 O15 119.8(7) . . ?
O14 N9 O13 119.6(7) . . ?
O7 C49 C54 119.9(6) . . ?
O7 C49 C50 122.2(6) . . ?
C50 C49 C54 117.8(6) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C54 C53 H53 118.5 . . ?
C52 C53 C54 123.0(7) . . ?
C52 C53 H53 118.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C78 C77 H77 118.6 . . ?
C76 C77 C78 122.8(6) . . ?
C76 C77 H77 118.6 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.1(6) . . ?
C77 C76 H76 120.9 . . ?
C59 C60 C61 121.1(6) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C20 C17 C13 108.2(5) . . ?
C18 C17 C20 108.3(6) . . ?
C18 C17 C13 111.8(6) . . ?
C19 C17 C20 109.7(7) . . ?
C19 C17 C13 109.7(6) . . ?
C19 C17 C18 109.2(6) . . ?
C7 N1 H1 110.7 . . ?
C7 N1 C8 117.9(6) . . ?
C8 N1 H1 110.5 . . ?
C40 C39 C45 119.9(6) . . ?
C38 C39 C45 121.7(6) . . ?
C38 C39 C40 118.4(6) . . ?
C13 C12 H12 119.0 . . ?
C13 C12 C11 121.9(6) . . ?
C11 C12 H12 119.0 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.8(7) . . ?
O1 C1 C6 121.4(6) . . ?
O1 C1 C2 120.9(6) . . ?
C2 C1 C6 117.7(6) . . ?
C88 C83 C82 121.3(7) . . ?
C84 C83 C82 116.7(7) . . ?
C84 C83 C88 121.8(7) . . ?
N2 C10 H10 115.0 . . ?
N2 C10 C11 130.0(6) . . ?
C11 C10 H10 115.0 . . ?
O4 C25 C30 124.6(6) . . ?
O4 C25 C26 119.0(6) . . ?
C30 C25 C26 116.4(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C14 C13 C17 120.2(6) . . ?
C12 C13 C14 116.2(6) . . ?
C12 C13 C17 123.6(6) . . ?
C16 C11 C10 124.9(6) . . ?
C12 C11 C16 119.6(6) . . ?
C12 C11 C10 115.4(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C35 C34 124.9(7) . . ?
C36 C35 C40 120.0(7) . . ?
C36 C35 C34 115.1(6) . . ?
N3 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
N3 C32 C33 112.0(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C33 C32 110.4(6) . . ?
N4 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C39 C38 H38 117.5 . . ?
C39 C38 C37 124.9(7) . . ?
C37 C38 H38 117.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C34 C35 130.4(7) . . ?
N4 C34 H34 114.8 . . ?
C35 C34 H34 114.8 . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.6(7) . . ?
C51 C50 H50 118.7 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 H27 119.4 . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.1(7) . . ?
C3 C2 H2 118.4 . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 N2 110.3(7) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C30 C29 H29 118.2 . . ?
C28 C29 C30 123.7(8) . . ?
C28 C29 H29 118.2 . . ?
C61 C65 C68 108.4(5) . . ?
C61 C65 C66 112.4(6) . . ?
C66 C65 C68 106.8(7) . . ?
C67 C65 C61 112.0(6) . . ?
C67 C65 C68 107.7(7) . . ?
C67 C65 C66 109.3(6) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C88 C83 122.7(6) . . ?
O12 C88 C87 121.1(7) . . ?
C83 C88 C87 116.2(7) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 N1 112.9(7) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.6(7) . . ?
C29 C28 H28 121.2 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
C53 C52 H52 121.1 . . ?
C53 C52 C51 117.7(7) . . ?
C51 C52 H52 121.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H5A 119.5 . . ?
C88 C87 C89 120.9(7) . . ?
C86 C87 C88 117.8(8) . . ?
C86 C87 C89 121.3(7) . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C91 C89 C90 105.5(6) . . ?
C92 C89 C91 110.7(7) . . ?
C92 C89 C90 107.4(8) . . ?
C87 C89 C91 110.9(7) . . ?
C87 C89 C92 109.9(6) . . ?
C87 C89 C90 112.3(8) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C83 C84 H84 118.4 . . ?
C85 C84 C83 123.2(9) . . ?
C85 C84 H84 118.4 . . ?
C38 C37 C41 122.1(7) . . ?
C36 C37 C38 115.8(7) . . ?
C36 C37 C41 122.0(7) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 122.9(7) . . ?
C37 C36 H36 118.5 . . ?
C50 C51 C52 121.1(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3A 120.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C84 C85 C86 114.8(8) . . ?
C84 C85 C93 122.4(10) . . ?
C86 C85 C93 122.7(8) . . ?
C87 C86 C85 125.8(8) . . ?
C87 C86 H86 117.1 . . ?
C85 C86 H86 117.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C37 C41 C43 114.2(8) . . ?
C37 C41 C42A 94.6(9) . . ?
C42 C41 C37 110.3(8) . . ?
C42 C41 C43 120.8(10) . . ?
C42 C41 C3B 100.7(10) . . ?
C42 C41 C42A 90.1(10) . . ?
C3B C41 C37 111.6(11) . . ?
C3B C41 C43 97.3(11) . . ?
C44 C41 C37 111.4(13) . . ?
C44 C41 C42 132.1(14) . . ?
C44 C41 C42A 109.0(16) . . ?
C94 C93 C85 111.0(8) . . ?
C96 C93 C85 113.9(9) . . ?
C96 C93 C94 105.5(11) . . ?
C95 C93 C85 104.8(10) . . ?
C95 C93 C94 111.6(10) . . ?
C95 C93 C96 110.2(10) . . ?
N10 C100 C99 176.9(14) . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C79 O11 Er1 133.3(4) . . ?
N11 C98 C97 164(2) . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C3B H3BA 109.5 . . ?
C41 C3B H3BB 109.5 . . ?
C41 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O6 C40 C39 -178.5(4) . . . . ?
Zn2 O6 C40 C35 2.0(10) . . . . ?
Zn2 O10 C73 C74 3.8(7) . . . . ?
Zn2 O10 C73 C78 -177.7(4) . . . . ?
Zn2 O1 C1 C6 163.7(4) . . . . ?
Zn2 O1 C1 C2 -17.4(8) . . . . ?
Zn2 N4 C33 C32 -67.5(7) . . . . ?
Zn2 N4 C34 C35 -0.1(12) . . . . ?
Zn2B O12 C88 C83 -35.8(8) . . . . ?
Zn2B O12 C88 C87 146.0(5) . . . . ?
Zn2B O9 C64 C59 -32.6(8) . . . . ?
Zn2B O9 C64 C63 153.2(4) . . . . ?
Zn2B O15 N9 O13 -18.5(9) . . . . ?
Zn2B O15 N9 O14 163.1(5) . . . . ?
Zn2B N7 C81 C80 -73.3(6) . . . . ?
Zn2B N6 C57 C56 -80.6(6) . . . . ?
Zn4 O3 C16 C15 -174.7(4) . . . . ?
Zn4 O3 C16 C11 5.9(9) . . . . ?
Zn4 N2 C10 C11 -2.1(11) . . . . ?
Zn4 N2 C9 C8 70.9(8) . . . . ?
Zn4 O7 C49 C54 173.2(4) . . . . ?
Zn4 O7 C49 C50 -4.4(9) . . . . ?
Zn4 O4 C25 C30 173.0(4) . . . . ?
Zn4 O4 C25 C26 -9.2(7) . . . . ?
C82 N7 C81 C80 120.0(6) . . . . ?
C82 C83 C88 O12 -5.7(11) . . . . ?
C82 C83 C88 C87 172.6(6) . . . . ?
C82 C83 C84 C85 -178.6(9) . . . . ?
O6 C40 C39 C45 1.2(10) . . . . ?
O6 C40 C39 C38 -178.4(6) . . . . ?
O6 C40 C35 C34 -1.1(12) . . . . ?
O6 C40 C35 C36 -179.9(8) . . . . ?
O3 C16 C15 C14 -178.5(5) . . . . ?
O3 C16 C15 C21 0.0(8) . . . . ?
O3 C16 C11 C12 178.2(6) . . . . ?
O3 C16 C11 C10 -3.9(10) . . . . ?
O12 C88 C87 C89 1.1(11) . . . . ?
O12 C88 C87 C86 -176.8(7) . . . . ?
N8 C80 C81 N7 69.3(6) . . . . ?
N8 C79 C78 C73 -147.6(5) . . . . ?
N8 C79 C78 C77 34.2(8) . . . . ?
N8 C79 O11 Er1 128.1(5) . . . . ?
O8 C55 C54 C49 26.0(9) . . . . ?
O8 C55 C54 C53 -150.3(6) . . . . ?
O8 C55 N5 C56 2.2(9) . . . . ?
O5 C31 C30 C25 -16.1(9) . . . . ?
O5 C31 C30 C29 164.3(6) . . . . ?
C14 C15 C21 C24 115.2(7) . . . . ?
C14 C15 C21 C23 -123.7(6) . . . . ?
C14 C15 C21 C22 -3.7(8) . . . . ?
O10 C73 C74 C75 -179.8(6) . . . . ?
O10 C73 C78 C79 0.1(8) . . . . ?
O10 C73 C78 C77 178.3(5) . . . . ?
O2 C7 C6 C1 13.4(12) . . . . ?
O2 C7 C6 C5 -167.9(7) . . . . ?
O2 C7 N1 C8 6.5(12) . . . . ?
N2 C10 C11 C16 2.1(12) . . . . ?
N2 C10 C11 C12 -179.9(7) . . . . ?
N2 C9 C8 N1 -136.7(6) . . . . ?
N3 C31 C30 C25 164.0(6) . . . . ?
N3 C31 C30 C29 -15.6(10) . . . . ?
N3 C32 C33 N4 136.4(6) . . . . ?
O1 C1 C2 C3 178.1(7) . . . . ?
O7 C49 C50 C51 177.7(8) . . . . ?
C16 C15 C21 C24 -63.2(7) . . . . ?
C16 C15 C21 C23 58.0(8) . . . . ?
C16 C15 C21 C22 177.9(6) . . . . ?
N7 C82 C83 C88 16.8(11) . . . . ?
N7 C82 C83 C84 -168.0(7) . . . . ?
C15 C14 C13 C17 178.0(6) . . . . ?
C15 C14 C13 C12 -1.4(9) . . . . ?
C15 C16 C11 C12 -1.2(9) . . . . ?
C15 C16 C11 C10 176.7(6) . . . . ?
C55 C54 C49 O7 5.8(9) . . . . ?
C55 C54 C49 C50 -176.6(6) . . . . ?
C55 C54 C53 C52 177.4(7) . . . . ?
C58 C59 C64 O9 -3.2(9) . . . . ?
C58 C59 C64 C63 171.3(6) . . . . ?
C58 C59 C60 C61 -171.9(6) . . . . ?
C58 N6 C57 C56 118.4(6) . . . . ?
C54 C55 N5 C56 -177.5(5) . . . . ?
C54 C49 C50 C51 0.1(12) . . . . ?
C54 C53 C52 C51 -1.6(13) . . . . ?
C59 C58 N6 Zn2B 18.1(9) . . . . ?
C59 C58 N6 C57 179.6(6) . . . . ?
C80 N8 C79 C78 -178.2(5) . . . . ?
C80 N8 C79 O11 2.0(8) . . . . ?
C79 N8 C80 C81 -172.8(5) . . . . ?
C79 C78 C77 C76 -179.3(6) . . . . ?
C45 C39 C38 C37 179.4(8) . . . . ?
N6 C58 C59 C64 10.7(10) . . . . ?
N6 C58 C59 C60 -173.9(6) . . . . ?
C73 C74 C75 C76 0.8(11) . . . . ?
C73 C78 C77 C76 2.5(9) . . . . ?
Er1 O8 C55 C54 -53.2(8) . . . . ?
Er1 O8 C55 N5 127.2(5) . . . . ?
Er1 O5 C31 N3 -143.6(5) . . . . ?
Er1 O5 C31 C30 36.6(10) . . . . ?
Er1 O10 C73 C74 164.9(4) . . . . ?
Er1 O10 C73 C78 -16.6(8) . . . . ?
Er1 O2 C7 C6 -13.7(14) . . . . ?
Er1 O2 C7 N1 155.2(5) . . . . ?
Er1 O1 C1 C6 -16.4(9) . . . . ?
Er1 O1 C1 C2 162.5(5) . . . . ?
Er1 O7 C49 C54 -14.1(9) . . . . ?
Er1 O7 C49 C50 168.3(5) . . . . ?
Er1 O4 C25 C30 -0.5(9) . . . . ?
Er1 O4 C25 C26 177.2(4) . . . . ?
C69 C63 C64 O9 0.8(9) . . . . ?
C69 C63 C64 C59 -173.7(5) . . . . ?
C69 C63 C62 C61 173.4(6) . . . . ?
N5 C56 C57 N6 66.7(7) . . . . ?
N5 C55 C54 C49 -154.3(6) . . . . ?
N5 C55 C54 C53 29.4(9) . . . . ?
C7 C6 C1 O1 0.3(10) . . . . ?
C7 C6 C1 C2 -178.6(7) . . . . ?
C7 C6 C5 C4 -179.3(8) . . . . ?
C7 N1 C8 C9 67.2(10) . . . . ?
C6 C7 N1 C8 176.2(7) . . . . ?
C6 C1 C2 C3 -3.0(11) . . . . ?
C6 C5 C4 C3 -1.3(13) . . . . ?
C74 C73 C78 C79 178.6(6) . . . . ?
C74 C73 C78 C77 -3.2(8) . . . . ?
C74 C75 C76 C77 -1.6(10) . . . . ?
C40 C39 C38 C37 -0.9(12) . . . . ?
C40 C35 C34 N4 0.1(14) . . . . ?
C40 C35 C36 C37 -2.7(15) . . . . ?
C57 C56 N5 C55 -168.3(5) . . . . ?
C64 C59 C60 C61 3.4(10) . . . . ?
C64 C63 C62 C61 -4.0(9) . . . . ?
C78 C79 O11 Er1 -51.8(8) . . . . ?
C78 C73 C74 C75 1.6(9) . . . . ?
C78 C77 C76 C75 -0.1(10) . . . . ?
C31 N3 C32 C33 -72.1(8) . . . . ?
C31 C30 C25 O4 0.6(9) . . . . ?
C31 C30 C25 C26 -177.2(6) . . . . ?
C31 C30 C29 C28 178.8(7) . . . . ?
C62 C61 C60 C59 -3.0(9) . . . . ?
C62 C61 C65 C68 117.2(8) . . . . ?
C62 C61 C65 C66 -0.6(10) . . . . ?
C62 C61 C65 C67 -124.1(8) . . . . ?
C62 C63 C64 O9 178.3(5) . . . . ?
C62 C63 C64 C59 3.8(8) . . . . ?
C30 C29 C28 C27 -0.8(12) . . . . ?
C49 C54 C53 C52 0.9(11) . . . . ?
C49 C50 C51 C52 -0.7(15) . . . . ?
C20 C17 C13 C14 61.5(8) . . . . ?
C20 C17 C13 C12 -119.1(7) . . . . ?
C53 C54 C49 O7 -177.8(6) . . . . ?
C53 C54 C49 C50 -0.1(10) . . . . ?
C53 C52 C51 C50 1.4(15) . . . . ?
C48 C45 C39 C40 179.8(6) . . . . ?
C48 C45 C39 C38 -0.6(9) . . . . ?
C60 C59 C64 O9 -178.1(5) . . . . ?
C60 C59 C64 C63 -3.7(9) . . . . ?
C60 C61 C62 C63 3.5(10) . . . . ?
C60 C61 C65 C68 -64.8(8) . . . . ?
C60 C61 C65 C66 177.4(6) . . . . ?
C60 C61 C65 C67 53.9(9) . . . . ?
N1 C7 C6 C1 -155.4(7) . . . . ?
N1 C7 C6 C5 23.3(11) . . . . ?
C39 C40 C35 C34 179.3(7) . . . . ?
C39 C40 C35 C36 0.5(12) . . . . ?
C39 C38 C37 C36 -1.0(15) . . . . ?
C39 C38 C37 C41 -177.0(9) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C1 C6 C5 C4 -0.6(11) . . . . ?
C1 C2 C3 C4 1.1(13) . . . . ?
C83 C82 N7 Zn2B 15.5(10) . . . . ?
C83 C82 N7 C81 -177.1(6) . . . . ?
C83 C88 C87 C89 -177.1(7) . . . . ?
C83 C88 C87 C86 4.9(10) . . . . ?
C83 C84 C85 C86 6.1(15) . . . . ?
C83 C84 C85 C93 -173.2(8) . . . . ?
C10 N2 C9 C8 -120.2(7) . . . . ?
C25 C30 C29 C28 -0.8(11) . . . . ?
C25 C26 C27 C28 0.9(11) . . . . ?
C70 C69 C63 C64 63.1(8) . . . . ?
C70 C69 C63 C62 -114.3(6) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C13 C14 C15 C21 -178.0(6) . . . . ?
C13 C12 C11 C16 0.1(10) . . . . ?
C13 C12 C11 C10 -178.0(6) . . . . ?
C11 C16 C15 C14 0.9(8) . . . . ?
C11 C16 C15 C21 179.4(6) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C11 C12 C13 C17 -178.3(6) . . . . ?
C35 C40 C39 C45 -179.2(6) . . . . ?
C35 C40 C39 C38 1.1(10) . . . . ?
C32 N3 C31 O5 7.0(9) . . . . ?
C32 N3 C31 C30 -173.1(6) . . . . ?
C47 C45 C39 C40 59.5(8) . . . . ?
C47 C45 C39 C38 -120.9(7) . . . . ?
C33 N4 C34 C35 -179.8(8) . . . . ?
C38 C37 C36 C35 2.8(16) . . . . ?
C38 C37 C41 C42 -151.8(10) . . . . ?
C38 C37 C41 C43 -12.0(16) . . . . ?
C38 C37 C41 C3B 97.1(13) . . . . ?
C38 C37 C41 C42A -60.0(14) . . . . ?
C38 C37 C41 C44 52(2) . . . . ?
C46 C45 C39 C40 -61.8(8) . . . . ?
C46 C45 C39 C38 117.9(7) . . . . ?
C18 C17 C13 C14 -179.4(6) . . . . ?
C18 C17 C13 C12 0.0(9) . . . . ?
C34 N4 C33 C32 112.2(8) . . . . ?
C34 C35 C36 C37 178.4(10) . . . . ?
C27 C26 C25 O4 179.6(6) . . . . ?
C27 C26 C25 C30 -2.5(9) . . . . ?
C9 N2 C10 C11 -171.3(7) . . . . ?
C29 C30 C25 O4 -179.8(6) . . . . ?
C29 C30 C25 C26 2.4(9) . . . . ?
C65 C61 C62 C63 -178.4(6) . . . . ?
C65 C61 C60 C59 178.8(6) . . . . ?
C71 C69 C63 C64 -58.1(7) . . . . ?
C71 C69 C63 C62 124.5(6) . . . . ?
C88 C83 C84 C85 -3.4(13) . . . . ?
C88 C87 C89 C91 -60.2(10) . . . . ?
C88 C87 C89 C92 62.5(9) . . . . ?
C88 C87 C89 C90 -178.0(7) . . . . ?
C88 C87 C86 C85 -2.2(14) . . . . ?
C5 C6 C1 O1 -178.4(6) . . . . ?
C5 C6 C1 C2 2.7(9) . . . . ?
C5 C4 C3 C2 1.1(14) . . . . ?
C72 C69 C63 C64 -177.6(6) . . . . ?
C72 C69 C63 C62 5.0(9) . . . . ?
C89 C87 C86 C85 179.8(9) . . . . ?
C84 C83 C88 O12 179.4(7) . . . . ?
C84 C83 C88 C87 -2.4(11) . . . . ?
C84 C85 C86 C87 -3.3(16) . . . . ?
C84 C85 C93 C94 131.5(11) . . . . ?
C84 C85 C93 C96 12.8(15) . . . . ?
C84 C85 C93 C95 -107.8(13) . . . . ?
C36 C35 C34 N4 179.0(9) . . . . ?
C36 C37 C41 C42 32.5(15) . . . . ?
C36 C37 C41 C43 172.3(12) . . . . ?
C36 C37 C41 C3B -78.6(14) . . . . ?
C36 C37 C41 C42A 124.3(13) . . . . ?
C36 C37 C41 C44 -123.2(18) . . . . ?
C19 C17 C13 C14 -58.1(8) . . . . ?
C19 C17 C13 C12 121.2(7) . . . . ?
C86 C87 C89 C91 117.6(8) . . . . ?
C86 C87 C89 C92 -119.6(9) . . . . ?
C86 C87 C89 C90 -0.2(12) . . . . ?
C86 C85 C93 C94 -47.7(15) . . . . ?
C86 C85 C93 C96 -166.5(11) . . . . ?
C86 C85 C93 C95 73.0(13) . . . . ?
C41 C37 C36 C35 178.7(10) . . . . ?
C93 C85 C86 C87 176.0(9) . . . . ?
O11 C79 C78 C73 32.2(8) . . . . ?
O11 C79 C78 C77 -145.9(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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_a
_database_code_depnum_ccdc_archive 'CCDC 1942933'
loop_
_audit_author_name
_audit_author_address
'Huan Yang'
;lanzhouuniversity
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H120 Dy N9 O15 Zn3, 3(C2 H3 N)'
_chemical_formula_sum            'C101 H130 Dy N11 O17 Zn3'
_chemical_formula_weight         2128.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.2010(6)
_cell_length_b                   19.7221(4)
_cell_length_c                   19.7307(5)
_cell_angle_alpha                70.729(2)
_cell_angle_beta                 87.962(3)
_cell_angle_gamma                85.124(2)
_cell_volume                     5563.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6276
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      3.6320
_cell_measurement_theta_min      23.7270
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
_cell_measurement_temperature   291.73(10) 
_cell_measurement_reflns_used   6276
_cell_measurement_theta_min     3.6320
_cell_measurement_theta_max     23.7270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2210
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35643
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      291.73(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13310
_reflns_number_total             19490
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         19490
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.055
_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)+(0.0470P)²+9.2182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C101
 1.1 with sigma of 0.01
 C101-C102
 1.53 with sigma of 0.01
 H10B-H32A
 2.8 with sigma of 0.02
 C2AA-C1AA \\sim C1AA-C96A
 with sigma of 0.02
 C1AA-C96A \\sim C96A-C2AA
 with sigma of 0.02
 C96A-C2AA \\sim C2AA-C1AA
 with sigma of 0.02
 C95A-C94A \\sim C94A-C0AA
 with sigma of 0.02
 C0AA-C95A \\sim C95A-C94A
 with sigma of 0.02
3. Rigid bond restraints
 O44, N193
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C102 \\sim C101 \\sim N7: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O44 \\sim N193: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C8A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(C93) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C95A)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C86A) \\sim Ueq,
Uanis(C85A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C96A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O44) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1A) = Uanis(N1)
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
Uanis(C93) = Uanis(C86A)
Uanis(C1AA) = Uanis(C85A)
Uanis(C86) = Uanis(C84A)
Uanis(C0AA) = Uanis(C93A) = Uanis(C96A)
Uanis(C2AA) = Uanis(C95A)
5. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(N1A)=Sof(H1A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-
 FVAR(1)
 Sof(N1)=Sof(H1)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(C93A)=Sof(C94A)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C86A)=Sof(H86A)=
 Sof(C85A)=Sof(C84A)=Sof(H84A)=1-FVAR(2)
 Sof(C93)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C86)=Sof(H86)=Sof(C85)=
 Sof(C84)=Sof(H84)=FVAR(2)
 Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(H0AC)=1-FVAR(3)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C96A)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C81(H81A,H81B), C33(H33A,H33B), C8A(H8AA,
 H8AB), C80(H80A,H80B), C32(H32A,H32B), C9A(H9AA,H9AB), C8(H8A,H8B), C9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C74(H74), N3(H3), C28(H28), N5(H5), C29(H29), C36(H36), C12(H12), C51(H51),
 C77(H77), C27(H27), C82(H82), N1AA(H1AA), C75(H75), C2(H2), C5(H5A), C76(H76),
 C14(H14), C52(H52), C53(H53), C4(H4), C3(H3A), C34(H34), C38(H38), C50(H50),
 C26(H26), C60(H60), C62(H62), N1A(H1A), C10(H10), C58(H58), C86(H86), N1(H1),
 C84(H84), C86A(H86A), C84A(H84A)
6.c Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C42(H42A,H42B,
 H42C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C24(H24A,
 H24B,H24C), C44(H44A,H44B,H44C), C92(H92A,H92B,H92C), C23(H23A,H23B,H23C),
 C72(H72A,H72B,H72C), C91(H91A,H91B,H91C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C99(H99A,H99B,H99C), C47(H47A,
 H47B,H47C), C70(H70A,H70B,H70C), C90(H90A,H90B,H90C), C48(H48A,H48B,H48C),
 C1AA(H1AB,H1AC,H1AD), C95A(H95A,H95B,H95C), C0AA(H0AA,H0AB,H0AC), C94A(H94A,
 H94B,H94C), C2AA(H2AA,H2AB,H2AC), C96A(H96A,H96B,H96C), C97(H97A,H97B,H97C),
 C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.59682(2) 0.22918(2) 0.23046(2) 0.02516(11) Uani 1 1 d . . . . .
Zn2 Zn 0.57106(6) 0.26037(4) 0.05597(4) 0.0275(2) Uani 1 1 d . . . . .
Zn3 Zn 0.67743(6) 0.18582(4) 0.39540(4) 0.0318(2) Uani 1 1 d . . . . .
Zn5 Zn 0.17709(6) 0.32183(4) 0.30068(5) 0.0403(2) Uani 1 1 d . . . . .
C71 C 0.0053(6) 0.0230(4) 0.3801(4) 0.059(3) Uani 1 1 d . . . . .
H71A H 0.011402 -0.008401 0.428896 0.089 Uiso 1 1 calc GR . . . .
H71B H 0.021917 -0.003681 0.348172 0.089 Uiso 1 1 calc GR . . . .
H71C H -0.054963 0.042237 0.371603 0.089 Uiso 1 1 calc GR . . . .
C74 C 0.3821(5) 0.1998(4) 0.0758(4) 0.0363(18) Uani 1 1 d . . . . .
H74 H 0.412744 0.219125 0.032991 0.044 Uiso 1 1 calc R . . . .
O3 O 0.6462(3) 0.1359(2) 0.4927(2) 0.0351(12) Uani 1 1 d . . . . .
O11 O 0.4787(3) 0.1694(2) 0.2881(2) 0.0306(11) Uani 1 1 d . . . . .
C20 C 0.7638(6) 0.1490(4) 0.7961(4) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.793651 0.143702 0.839834 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.709723 0.125556 0.807226 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.750820 0.199270 0.770285 0.074 Uiso 1 1 calc GR . . . .
O6 O 0.5138(3) 0.3300(2) -0.0252(2) 0.0301(11) Uani 1 1 d . . . . .
C22 C 0.5708(6) 0.0036(4) 0.5918(4) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.590814 0.022385 0.542959 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.514779 -0.015907 0.593054 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.612980 -0.033657 0.618852 0.070 Uiso 1 1 calc GR . . . .
O9 O 0.1542(3) 0.2186(2) 0.3107(2) 0.0366(12) Uani 1 1 d . . . . .
C42 C 0.3615(6) 0.4968(4) -0.1894(4) 0.056(3) Uani 1 1 d . . . . .
H42A H 0.316989 0.473206 -0.204461 0.084 Uiso 1 1 calc GR . . . .
H42B H 0.402728 0.514223 -0.228116 0.084 Uiso 1 1 calc GR . . . .
H42C H 0.334341 0.536525 -0.176419 0.084 Uiso 1 1 calc GR . . . .
N3 N 0.6579(4) 0.0362(3) 0.1666(3) 0.0432(17) Uani 1 1 d . . . . .
H3 H 0.674224 -0.008977 0.178627 0.052 Uiso 1 1 calc R . . . .
C28 C 0.7831(5) -0.0745(4) 0.3653(4) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.809985 -0.120739 0.374544 0.056 Uiso 1 1 calc R . . . .
C67 C 0.0151(6) 0.1301(5) 0.0544(5) 0.071(3) Uani 1 1 d . . . . .
H67A H 0.060274 0.094148 0.078785 0.106 Uiso 1 1 calc GR . . . .
H67B H 0.041516 0.173772 0.027964 0.106 Uiso 1 1 calc GR . . . .
H67C H -0.015344 0.113314 0.022001 0.106 Uiso 1 1 calc GR . . . .
N5 N 0.3745(4) 0.3812(3) 0.2240(3) 0.0307(14) Uani 1 1 d . . . . .
H5 H 0.337756 0.395662 0.251404 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6494(5) 0.0985(3) 0.6191(3) 0.0308(17) Uani 1 1 d . . . . .
O10 O 0.4951(3) 0.2269(2) 0.1407(2) 0.0257(10) Uani 1 1 d . . . . .
O33 O -0.0632(6) 0.4328(5) 0.2926(6) 0.141(4) Uani 1 1 d . U . . .
O7 O 0.5876(3) 0.2580(2) 0.3381(2) 0.0286(11) Uani 1 1 d . . . . .
C68 C -0.0983(6) 0.0771(4) 0.1446(5) 0.067(3) Uani 1 1 d . . . . .
H68A H -0.129897 0.066411 0.108534 0.101 Uiso 1 1 calc GR . . . .
H68B H -0.139075 0.084106 0.180424 0.101 Uiso 1 1 calc GR . . . .
H68C H -0.055789 0.037711 0.166606 0.101 Uiso 1 1 calc GR . . . .
C56 C 0.3447(5) 0.3832(3) 0.1542(3) 0.0326(17) Uani 1 1 d . . . . .
H56A H 0.362956 0.337560 0.147347 0.039 Uiso 1 1 calc R . . . .
H56B H 0.373059 0.420650 0.117219 0.039 Uiso 1 1 calc R . . . .
O44 O 0.0512(5) 0.3517(3) 0.3324(4) 0.0735(19) Uani 1 1 d . U . . .
C29 C 0.7487(6) -0.0365(4) 0.2993(4) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.751518 -0.058025 0.263692 0.054 Uiso 1 1 calc R . . . .
C57 C 0.2469(5) 0.3970(3) 0.1456(4) 0.0358(18) Uani 1 1 d . . . . .
H57A H 0.227867 0.440334 0.156710 0.043 Uiso 1 1 calc R . . . .
H57B H 0.232279 0.405218 0.095919 0.043 Uiso 1 1 calc R . . . .
O2 O 0.7299(3) 0.2718(2) 0.2396(2) 0.0323(11) Uani 1 1 d . . . . .
C81 C 0.2818(6) 0.2079(3) 0.4293(4) 0.042(2) Uani 1 1 d . . . . .
H81A H 0.234690 0.177459 0.429880 0.050 Uiso 1 1 calc R . . . .
H81B H 0.297122 0.200336 0.478694 0.050 Uiso 1 1 calc R . . . .
C69 C 0.0659(5) 0.0855(4) 0.3666(4) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.6521(3) 0.1390(2) 0.1880(2) 0.0348(12) Uani 1 1 d . . . . .
O8 O 0.5101(3) 0.3343(2) 0.2086(2) 0.0283(11) Uani 1 1 d . . . . .
N6 N 0.1989(4) 0.3371(3) 0.1919(3) 0.0347(15) Uani 1 1 d . . . . .
O1 O 0.6503(3) 0.2928(2) 0.1137(2) 0.0260(10) Uani 1 1 d . . . . .
O12 O 0.2202(4) 0.4206(2) 0.2895(3) 0.0412(13) Uani 1 1 d . . . . .
C66 C -0.1157(6) 0.2069(4) 0.0698(5) 0.074(3) Uani 1 1 d . . . . .
H66A H -0.084756 0.249472 0.048984 0.111 Uiso 1 1 calc GR . . . .
H66B H -0.160296 0.215484 0.102416 0.111 Uiso 1 1 calc GR . . . .
H66C H -0.143018 0.194963 0.032548 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.5300(6) 0.0306(4) 0.7031(4) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.473668 0.011809 0.703725 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.524812 0.066617 0.726334 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.572286 -0.007683 0.728097 0.075 Uiso 1 1 calc GR . . . .
N4 N 0.6208(4) 0.1929(3) 0.0057(3) 0.0326(14) Uani 1 1 d . . . . .
C44 C 0.3413(6) 0.4126(4) -0.0656(4) 0.052(2) Uani 1 1 d . . . . .
H44A H 0.308263 0.451334 -0.054469 0.078 Uiso 1 1 calc GR . . . .
H44B H 0.371074 0.381228 -0.023305 0.078 Uiso 1 1 calc GR . . . .
H44C H 0.301805 0.385900 -0.081987 0.078 Uiso 1 1 calc GR . . . .
C36 C 0.5577(6) 0.2712(4) -0.1825(4) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.589640 0.234607 -0.194793 0.056 Uiso 1 1 calc R . . . .
C92 C 0.1714(8) 0.6556(4) 0.2533(6) 0.098(4) Uani 1 1 d . . . . .
H92A H 0.221264 0.669418 0.272795 0.146 Uiso 1 1 calc GR . . . .
H92B H 0.119922 0.658987 0.281935 0.146 Uiso 1 1 calc GR . . . .
H92C H 0.161782 0.687143 0.204901 0.146 Uiso 1 1 calc GR . . . .
C17 C 0.8230(5) 0.1147(4) 0.7498(4) 0.0392(19) Uani 1 1 d . . . . .
O4 O 0.6716(3) 0.1349(2) 0.3252(2) 0.0303(11) Uani 1 1 d . . . . .
C12 C 0.8110(5) 0.1601(3) 0.6125(3) 0.0340(17) Uani 1 1 d . . . . .
H12 H 0.864360 0.180729 0.609947 0.041 Uiso 1 1 calc R . . . .
C51 C 0.5190(8) 0.3617(5) 0.4540(5) 0.076(3) Uani 1 1 d . . . . .
H51 H 0.531025 0.361659 0.499894 0.091 Uiso 1 1 calc R . . . .
C23 C 0.4863(5) 0.1213(4) 0.5857(4) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.501716 0.141831 0.535921 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.479043 0.158711 0.607115 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.432092 0.098562 0.589951 0.071 Uiso 1 1 calc GR . . . .
C77 C 0.2874(5) 0.1437(3) 0.2011(4) 0.0350(18) Uani 1 1 d . . . . .
H77 H 0.255261 0.124678 0.243114 0.042 Uiso 1 1 calc R . . . .
C27 C 0.7768(6) -0.0421(4) 0.4179(4) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.798210 -0.067612 0.463565 0.056 Uiso 1 1 calc R . . . .
C82 C 0.2533(7) 0.3235(4) 0.4345(4) 0.065(3) Uani 1 1 d . . . . .
H82 H 0.274631 0.300644 0.480717 0.078 Uiso 1 1 calc R . . . .
C21 C 0.5608(5) 0.0646(4) 0.6248(3) 0.0348(18) Uani 1 1 d . . . . .
C72 C 0.0367(6) 0.1239(4) 0.4219(4) 0.052(2) Uani 1 1 d . . . . .
H72A H -0.025540 0.137310 0.417673 0.078 Uiso 1 1 calc GR . . . .
H72B H 0.068165 0.166361 0.412527 0.078 Uiso 1 1 calc GR . . . .
H72C H 0.049599 0.091933 0.469539 0.078 Uiso 1 1 calc GR . . . .
N1AA N 0.3375(4) 0.1846(3) 0.3204(3) 0.0282(13) Uani 1 1 d . . . . .
H1AA H 0.282762 0.190760 0.308494 0.034 Uiso 1 1 calc R . . . .
C75 C 0.3022(6) 0.1724(4) 0.0744(4) 0.048(2) Uani 1 1 d . . . . .
H75 H 0.279873 0.173680 0.030681 0.057 Uiso 1 1 calc R . . . .
C91 C 0.2759(7) 0.5729(4) 0.2103(4) 0.061(3) Uani 1 1 d . . . . .
H91A H 0.270776 0.609380 0.163951 0.091 Uiso 1 1 calc GR . . . .
H91B H 0.285838 0.526397 0.204649 0.091 Uiso 1 1 calc GR . . . .
H91C H 0.324539 0.581280 0.235520 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.9107(6) 0.1498(5) 0.7373(4) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.900502 0.200202 0.711033 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.949987 0.127356 0.710395 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.936819 0.143779 0.782761 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.6726(5) 0.1249(4) 0.0437(4) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.720993 0.134887 0.068870 0.050 Uiso 1 1 calc R . . . .
H33B H 0.697357 0.102912 0.009285 0.050 Uiso 1 1 calc R . . . .
C2 C 0.7158(5) 0.3738(4) 0.0120(4) 0.0408(19) Uani 1 1 d . . . . .
H2 H 0.672115 0.367153 -0.016518 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8454(5) 0.3959(4) 0.0942(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.888950 0.403896 0.121996 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8405(7) 0.0340(4) 0.7905(4) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.867339 0.027458 0.835731 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.879428 0.012506 0.762567 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.785721 0.011581 0.798560 0.090 Uiso 1 1 calc GR . . . .
C76 C 0.2549(5) 0.1433(4) 0.1357(4) 0.0409(19) Uani 1 1 d . . . . .
H76 H 0.201917 0.123445 0.134188 0.049 Uiso 1 1 calc R . . . .
N8 N 0.3159(8) 0.1198(6) -0.1767(6) 0.121(4) Uiso 1 1 d . . . . .
N2AA N 0.2494(5) 0.2843(3) 0.3949(3) 0.0452(18) Uani 1 1 d . . . . .
C16 C 0.6868(5) 0.1345(3) 0.5502(3) 0.0291(16) Uani 1 1 d . . . . .
C78 C 0.3680(4) 0.1726(3) 0.2039(3) 0.0243(15) Uani 1 1 d . . . . .
N2 N 0.7878(4) 0.2219(3) 0.4173(3) 0.0397(16) Uani 1 1 d . . . . .
C30 C 0.7091(5) 0.0340(3) 0.2834(4) 0.0310(17) Uani 1 1 d . . . . .
C14 C 0.6942(5) 0.0955(3) 0.6791(4) 0.0352(18) Uani 1 1 d . . . . .
H14 H 0.668686 0.072816 0.723509 0.042 Uiso 1 1 calc R . . . .
C39 C 0.4618(5) 0.3827(3) -0.1441(3) 0.0307(17) Uani 1 1 d . . . . .
C13 C 0.7762(5) 0.1242(3) 0.6786(4) 0.0356(18) Uani 1 1 d . . . . .
C52 C 0.4571(7) 0.4124(5) 0.4128(4) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.428829 0.447430 0.429754 0.085 Uiso 1 1 calc R . . . .
C35 C 0.5589(5) 0.2705(4) -0.1104(3) 0.0327(17) Uani 1 1 d . . . . .
C40 C 0.5123(5) 0.3266(3) -0.0902(3) 0.0266(15) Uani 1 1 d . . . . .
C43 C 0.4741(6) 0.4861(4) -0.0991(4) 0.046(2) Uani 1 1 d . . . . .
H43A H 0.515865 0.505977 -0.136581 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.504923 0.454465 -0.057515 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.441427 0.524432 -0.086965 0.068 Uiso 1 1 calc GR . . . .
C89 C 0.1899(7) 0.5758(4) 0.2536(5) 0.062(3) Uani 1 1 d . . . . .
C46 C 0.5726(9) 0.2684(5) -0.3268(5) 0.100(4) Uani 1 1 d . U . . .
H46A H 0.558640 0.222386 -0.294071 0.150 Uiso 1 1 calc GR . . . .
H46B H 0.632284 0.276623 -0.319296 0.150 Uiso 1 1 calc GR . . . .
H46C H 0.566355 0.269058 -0.375235 0.150 Uiso 1 1 calc GR . . . .
C41 C 0.4100(5) 0.4436(4) -0.1250(4) 0.0356(18) Uani 1 1 d . . . . .
C99 C 0.3246(7) 0.2300(5) -0.1367(6) 0.085(3) Uiso 1 1 d . . . . .
H99A H 0.333690 0.270957 -0.178456 0.128 Uiso 1 1 calc GR . . . .
H99B H 0.372820 0.222228 -0.104239 0.128 Uiso 1 1 calc GR . . . .
H99C H 0.270383 0.238614 -0.113376 0.128 Uiso 1 1 calc GR . . . .
O149 O 0.0177(5) 0.4020(4) 0.2151(5) 0.097(2) Uani 1 1 d . . . . .
C65 C -0.0513(6) 0.1450(4) 0.1103(5) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.7674(5) 0.1665(3) 0.5478(3) 0.0288(16) Uani 1 1 d . . . . .
C47 C 0.4185(9) 0.3180(7) -0.3329(5) 0.109(5) Uani 1 1 d . . . . .
H47A H 0.417576 0.321375 -0.382565 0.164 Uiso 1 1 calc GR . . . .
H47B H 0.377796 0.354736 -0.325148 0.164 Uiso 1 1 calc GR . . . .
H47C H 0.401644 0.271472 -0.303573 0.164 Uiso 1 1 calc GR . . . .
C73 C 0.4183(5) 0.1992(3) 0.1407(3) 0.0292(16) Uani 1 1 d . . . . .
C54 C 0.4800(5) 0.3591(3) 0.3199(3) 0.0280(16) Uani 1 1 d . . . . .
C53 C 0.4382(6) 0.4101(4) 0.3464(4) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.396079 0.443637 0.318413 0.059 Uiso 1 1 calc R . . . .
C4 C 0.8456(6) 0.4311(4) 0.0210(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.888367 0.462709 -0.000385 0.060 Uiso 1 1 calc R . . . .
C3 C 0.7807(6) 0.4185(4) -0.0200(4) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.781133 0.440370 -0.069632 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6088(5) 0.2093(4) -0.0621(3) 0.0353(18) Uani 1 1 d . . . . .
H34 H 0.636258 0.177085 -0.083089 0.042 Uiso 1 1 calc R . . . .
C8A C 0.8777(9) 0.2464(6) 0.3111(7) 0.030(2) Uani 0.535(6) 1 d . U P A 2
H8AA H 0.855713 0.201339 0.312001 0.036 Uiso 0.535(6) 1 calc R . P A 2
H8AB H 0.940552 0.236428 0.320175 0.036 Uiso 0.535(6) 1 calc R . P A 2
C80 C 0.3615(5) 0.1853(4) 0.3913(3) 0.0336(17) Uani 1 1 d . . . . .
H80A H 0.406789 0.218482 0.386146 0.040 Uiso 1 1 calc R . . . .
H80B H 0.385395 0.137594 0.419878 0.040 Uiso 1 1 calc R . . . .
C70 C 0.1612(5) 0.0532(3) 0.3802(4) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.165395 0.017509 0.427060 0.061 Uiso 1 1 calc GR . . . .
H70B H 0.199109 0.090607 0.377448 0.061 Uiso 1 1 calc GR . . . .
H70C H 0.179129 0.031244 0.344617 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.4648(5) 0.3786(3) -0.2129(4) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.433537 0.415156 -0.248196 0.047 Uiso 1 1 calc R . . . .
C50 C 0.5630(6) 0.3116(4) 0.4286(4) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.605621 0.278944 0.457000 0.062 Uiso 1 1 calc R . . . .
C100 C 0.3200(8) 0.1683(6) -0.1576(6) 0.087(3) Uiso 1 1 d . . . . .
C26 C 0.7396(5) 0.0264(4) 0.4040(4) 0.0372(18) Uani 1 1 d . . . . .
H26 H 0.736417 0.046747 0.440479 0.045 Uiso 1 1 calc R . . . .
C45 C 0.5093(8) 0.3280(4) -0.3135(4) 0.062(3) Uani 1 1 d . . . . .
C63 C 0.0573(5) 0.1381(3) 0.2886(4) 0.0346(18) Uani 1 1 d . . . . .
C60 C 0.0477(5) 0.2257(4) 0.1451(4) 0.041(2) Uani 1 1 d . . . . .
H60 H 0.045876 0.254581 0.097132 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7818(5) 0.3489(3) 0.1273(3) 0.0280(16) Uani 1 1 d . . . . .
N193 N 0.0042(6) 0.3929(5) 0.2829(6) 0.078(2) Uani 1 1 d . U . . .
C37 C 0.5110(6) 0.3241(4) -0.2341(4) 0.042(2) Uani 1 1 d . . . . .
C62 C 0.0073(5) 0.1235(4) 0.2387(4) 0.0373(18) Uani 1 1 d . . . . .
H62 H -0.025050 0.083097 0.254436 0.045 Uiso 1 1 calc R . . . .
C31 C 0.6725(5) 0.0721(3) 0.2103(4) 0.0325(17) Uani 1 1 d . . . . .
C32 C 0.6139(5) 0.0728(3) 0.0976(4) 0.040(2) Uani 1 1 d . . . . .
H32A H 0.560094 0.099314 0.105602 0.048 Uiso 1 1 calc DR . . . .
H32B H 0.597786 0.037014 0.077338 0.048 Uiso 1 1 calc R . . . .
N1A N 0.8695(7) 0.2943(5) 0.2367(5) 0.0301(19) Uani 0.535(6) 1 d . U P A 2
H1A H 0.915559 0.311422 0.212726 0.036 Uiso 0.535(6) 1 calc R . P A 2
C90 C 0.1106(6) 0.5590(4) 0.2165(6) 0.073(3) Uani 1 1 d . . . . .
H90A H 0.057473 0.563904 0.242804 0.110 Uiso 1 1 calc GR . . . .
H90B H 0.119509 0.510598 0.215392 0.110 Uiso 1 1 calc GR . . . .
H90C H 0.105680 0.592030 0.168345 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.8103(5) 0.2071(4) 0.4837(4) 0.0404(19) Uani 1 1 d . . . . .
H10 H 0.862269 0.225714 0.490438 0.049 Uiso 1 1 calc R . . . .
C55 C 0.4570(5) 0.3578(3) 0.2475(3) 0.0274(16) Uani 1 1 d . . . . .
C83 C 0.2275(7) 0.4018(4) 0.4145(4) 0.067(3) Uani 1 1 d . . . . .
C1 C 0.7131(5) 0.3385(3) 0.0851(3) 0.0263(15) Uani 1 1 d . . . . .
C61 C 0.0019(5) 0.1651(4) 0.1665(4) 0.044(2) Uani 1 1 d . . . . .
C59 C 0.0973(5) 0.2458(3) 0.1933(4) 0.0358(18) Uani 1 1 d . . . . .
C87 C 0.2015(6) 0.5229(4) 0.3307(5) 0.056(2) Uani 1 1 d . . . . .
C64 C 0.1035(5) 0.2022(3) 0.2671(4) 0.0327(17) Uani 1 1 d . . . . .
C79 C 0.3992(5) 0.1746(3) 0.2739(3) 0.0278(16) Uani 1 1 d . . . . .
C25 C 0.7059(4) 0.0674(3) 0.3357(4) 0.0287(16) Uani 1 1 d . . . . .
C93 C 0.1759(15) 0.5373(10) 0.5186(11) 0.050(3) Uani 0.437(9) 1 d . U P B 1
C9A C 0.8481(11) 0.2581(8) 0.3590(8) 0.030(3) Uani 0.535(6) 1 d . U P A 2
H9AA H 0.819493 0.306170 0.338908 0.036 Uiso 0.535(6) 1 calc R . P A 2
H9AB H 0.899089 0.263747 0.384306 0.036 Uiso 0.535(6) 1 calc R . P A 2
C49 C 0.5449(5) 0.3086(4) 0.3599(3) 0.0314(17) Uani 1 1 d . . . . .
C7 C 0.7835(6) 0.3126(4) 0.2039(4) 0.052(2) Uani 1 1 d . . . . .
C48 C 0.5413(9) 0.3984(5) -0.3601(5) 0.097(4) Uani 1 1 d . U . . .
H48A H 0.600313 0.402198 -0.346779 0.146 Uiso 1 1 calc GR . . . .
H48B H 0.503160 0.437347 -0.353984 0.146 Uiso 1 1 calc GR . . . .
H48C H 0.540843 0.400702 -0.409497 0.146 Uiso 1 1 calc GR . . . .
C58 C 0.1518(5) 0.3057(4) 0.1605(4) 0.0392(19) Uani 1 1 d . . . . .
H58 H 0.152488 0.323303 0.110609 0.047 Uiso 1 1 calc R . . . .
C88 C 0.2175(6) 0.4463(4) 0.3429(5) 0.050(2) Uani 1 1 d . . . . .
C1AA C 0.0822(13) 0.5801(10) 0.5134(11) 0.069(4) Uani 0.437(9) 1 d D U P B 1
H1AB H 0.076241 0.616605 0.467068 0.104 Uiso 0.437(9) 1 calc GR . P B 1
H1AC H 0.076649 0.602223 0.550091 0.104 Uiso 0.437(9) 1 calc GR . P B 1
H1AD H 0.036870 0.547425 0.519705 0.104 Uiso 0.437(9) 1 calc GR . P B 1
C86 C 0.1784(16) 0.5486(13) 0.3830(13) 0.051(4) Uani 0.437(9) 1 d . U P B 1
H86 H 0.157995 0.596734 0.372284 0.061 Uiso 0.437(9) 1 calc R . P B 1
N1 N 0.8138(8) 0.3542(6) 0.2439(6) 0.0301(19) Uani 0.465(6) 1 d . U P A 1
H1 H 0.839867 0.392676 0.222508 0.036 Uiso 0.465(6) 1 calc R . P A 1
C8 C 0.8002(10) 0.3308(7) 0.3225(7) 0.030(2) Uani 0.465(6) 1 d . U P A 1
H8A H 0.809270 0.372730 0.335956 0.036 Uiso 0.465(6) 1 calc R . P A 1
H8B H 0.737611 0.324012 0.329499 0.036 Uiso 0.465(6) 1 calc R . P A 1
C9 C 0.8325(12) 0.2856(9) 0.3643(9) 0.030(3) Uani 0.465(6) 1 d . U P A 1
H9A H 0.863378 0.306716 0.393635 0.036 Uiso 0.465(6) 1 calc R . P A 1
H9B H 0.877807 0.264364 0.339933 0.036 Uiso 0.465(6) 1 calc R . P A 1
C95A C 0.2230(17) 0.6194(16) 0.4915(18) 0.080(5) Uani 0.43(3) 1 d D U P B 2
H95A H 0.160471 0.626263 0.483323 0.120 Uiso 0.43(3) 1 calc GR . P B 2
H95B H 0.253691 0.636831 0.446447 0.120 Uiso 0.43(3) 1 calc GR . P B 2
H95C H 0.238077 0.645515 0.522218 0.120 Uiso 0.43(3) 1 calc GR . P B 2
C0AA C 0.163(2) 0.4980(15) 0.5727(19) 0.103(5) Uani 0.43(3) 1 d D U P B 2
H0AA H 0.153653 0.512898 0.614205 0.154 Uiso 0.43(3) 1 calc GR . P B 2
H0AB H 0.170421 0.446352 0.587433 0.154 Uiso 0.43(3) 1 calc GR . P B 2
H0AC H 0.113813 0.515240 0.541192 0.154 Uiso 0.43(3) 1 calc GR . P B 2
C85 C 0.1846(15) 0.5028(10) 0.4560(11) 0.045(5) Uani 0.437(9) 1 d . U P B 1
C84 C 0.2022(14) 0.4305(10) 0.4666(10) 0.042(5) Uani 0.437(9) 1 d . U P B 1
H84 H 0.196324 0.398796 0.513075 0.050 Uiso 0.437(9) 1 calc R . P B 1
C93A C 0.2523(19) 0.5310(13) 0.5309(13) 0.103(5) Uani 0.563(9) 1 d . U P B 2
C94A C 0.3375(12) 0.5112(9) 0.5554(9) 0.081(6) Uani 0.563(9) 1 d D U P B 2
H94A H 0.378130 0.535078 0.518682 0.121 Uiso 0.563(9) 1 calc GR . P B 2
H94B H 0.348984 0.459965 0.567481 0.121 Uiso 0.563(9) 1 calc GR . P B 2
H94C H 0.344778 0.524658 0.597313 0.121 Uiso 0.563(9) 1 calc GR . P B 2
C86A C 0.2134(12) 0.5438(9) 0.3942(10) 0.050(3) Uani 0.563(9) 1 d . U P B 2
H86A H 0.204109 0.592941 0.386632 0.060 Uiso 0.563(9) 1 calc R . P B 2
C85A C 0.2360(15) 0.5025(10) 0.4632(10) 0.069(4) Uani 0.563(9) 1 d . U P B 2
C84A C 0.2504(12) 0.4278(8) 0.4735(9) 0.051(4) Uani 0.563(9) 1 d . U P B 2
H84A H 0.273697 0.395989 0.516304 0.061 Uiso 0.563(9) 1 calc R . P B 2
C2AA C 0.2441(16) 0.5937(13) 0.5158(13) 0.080(5) Uani 0.57(3) 1 d D U P B 1
H2AA H 0.237076 0.633397 0.471765 0.120 Uiso 0.57(3) 1 calc GR . P B 1
H2AB H 0.302951 0.571263 0.518117 0.120 Uiso 0.57(3) 1 calc GR . P B 1
H2AC H 0.233849 0.611011 0.555739 0.120 Uiso 0.57(3) 1 calc GR . P B 1
C96A C 0.1822(15) 0.4810(14) 0.5967(15) 0.103(5) Uani 0.57(3) 1 d D U P B 1
H96A H 0.175853 0.505997 0.631145 0.154 Uiso 0.57(3) 1 calc GR . P B 1
H96B H 0.238504 0.453866 0.602638 0.154 Uiso 0.57(3) 1 calc GR . P B 1
H96C H 0.136033 0.448942 0.603959 0.154 Uiso 0.57(3) 1 calc GR . P B 1
C98 C 0.1606(17) 0.0506(13) -0.0438(14) 0.205(9) Uiso 1 1 d . U . . .
N9 N 0.1846(15) 0.0046(12) 0.0041(12) 0.255(10) Uiso 1 1 d . U . . .
C97 C 0.1012(14) 0.1019(10) -0.1040(10) 0.203(8) Uiso 1 1 d . U . . .
H97A H 0.128714 0.106916 -0.149764 0.305 Uiso 1 1 calc GR . . . .
H97B H 0.092762 0.148166 -0.097587 0.305 Uiso 1 1 calc GR . . . .
H97C H 0.044964 0.082434 -0.102111 0.305 Uiso 1 1 calc GR . . . .
C102 C 0.3964(10) 0.0052(7) 0.0851(7) 0.140(5) Uiso 1 1 d D U . . .
H10A H 0.334433 -0.000653 0.083970 0.210 Uiso 1 1 calc GR . . . .
H10B H 0.407581 0.023955 0.122824 0.210 Uiso 1 1 calc DGR . . . .
H10C H 0.429152 -0.040597 0.093686 0.210 Uiso 1 1 calc GR . . . .
C101 C 0.4260(17) 0.0596(12) 0.0103(10) 0.240(9) Uiso 1 1 d D U . . .
N7 N 0.4648(15) 0.0841(13) -0.0439(11) 0.298(10) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Zn2 3.3230(8) . ?
Dy1 Zn3 3.3305(8) . ?
Dy1 O11 2.289(5) . ?
Dy1 O10 2.406(4) . ?
Dy1 O7 2.370(4) . ?
Dy1 O2 2.291(4) . ?
Dy1 O5 2.291(4) . ?
Dy1 O8 2.282(4) . ?
Dy1 O1 2.382(4) . ?
Dy1 O4 2.396(4) . ?
Zn2 O6 1.911(4) . ?
Zn2 O10 1.956(4) . ?
Zn2 O1 1.966(4) . ?
Zn2 N4 1.993(5) . ?
Zn3 O3 1.910(4) . ?
Zn3 O7 1.971(4) . ?
Zn3 O4 1.969(4) . ?
Zn3 N2 1.991(6) . ?
Zn5 O9 2.038(4) . ?
Zn5 O44 2.090(7) . ?
Zn5 N6 2.085(6) . ?
Zn5 O12 2.049(4) . ?
Zn5 N2AA 2.076(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C69 1.549(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.376(10) . ?
C74 C73 1.409(9) . ?
O3 C16 1.301(7) . ?
O11 C79 1.239(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C17 1.533(10) . ?
O6 C40 1.306(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.542(9) . ?
O9 C64 1.309(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.521(9) . ?
N3 H3 0.8600 . ?
N3 C31 1.318(8) . ?
N3 C32 1.469(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(9) . ?
C28 C27 1.384(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C65 1.549(12) . ?
N5 H5 0.8600 . ?
N5 C56 1.451(8) . ?
N5 C55 1.342(9) . ?
C15 C21 1.538(10) . ?
C15 C16 1.432(9) . ?
C15 C14 1.369(9) . ?
O10 C73 1.331(8) . ?
O33 N193 1.286(11) . ?
O7 C49 1.326(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C65 1.514(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.493(10) . ?
O44 N193 1.246(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 N6 1.466(8) . ?
O2 C7 1.226(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 N2AA 1.483(8) . ?
C81 C80 1.513(10) . ?
C69 C72 1.554(10) . ?
C69 C70 1.528(10) . ?
C69 C63 1.550(9) . ?
O5 C31 1.260(7) . ?
O8 C55 1.258(8) . ?
N6 C58 1.281(8) . ?
O1 C1 1.347(7) . ?
O12 C88 1.308(9) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.516(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C21 1.540(9) . ?
N4 C33 1.477(8) . ?
N4 C34 1.284(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C41 1.546(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.419(9) . ?
C36 C37 1.362(9) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C89 1.573(10) . ?
C17 C18 1.530(11) . ?
C17 C19 1.531(9) . ?
C17 C13 1.546(9) . ?
O4 C25 1.340(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(9) . ?
C12 C11 1.423(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(11) . ?
C51 C50 1.365(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C21 1.551(10) . ?
C77 H77 0.9300 . ?
C77 C76 1.400(9) . ?
C77 C78 1.404(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.364(10) . ?
C82 H82 0.9300 . ?
C82 N2AA 1.272(9) . ?
C82 C83 1.483(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N1AA H1AA 0.8600 . ?
N1AA C80 1.462(8) . ?
N1AA C79 1.338(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.364(10) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C91 C89 1.542(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.532(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(10) . ?
C2 C1 1.380(9) . ?
C5 H5A 0.9300 . ?
C5 C4 1.380(10) . ?
C5 C6 1.389(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C76 H76 0.9300 . ?
N8 C100 1.146(12) . ?
C16 C11 1.417(9) . ?
C78 C73 1.408(9) . ?
C78 C79 1.490(9) . ?
N2 C10 1.296(8) . ?
N2 C9A 1.472(16) . ?
N2 C9 1.537(18) . ?
C30 C31 1.493(9) . ?
C30 C25 1.392(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.411(10) . ?
C39 C40 1.442(9) . ?
C39 C41 1.524(9) . ?
C39 C38 1.385(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.367(10) . ?
C35 C40 1.422(9) . ?
C35 C34 1.441(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C41 1.541(9) . ?
C89 C90 1.545(12) . ?
C89 C87 1.541(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C45 1.539(13) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 C100 1.414(13) . ?
O149 N193 1.300(11) . ?
C65 C61 1.566(10) . ?
C11 C10 1.424(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C45 1.491(14) . ?
C54 C53 1.379(9) . ?
C54 C55 1.492(8) . ?
C54 C49 1.400(9) . ?
C53 H53 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.387(10) . ?
C3 H3A 0.9300 . ?
C34 H34 0.9300 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A N1A 1.462(15) . ?
C8A C9A 1.116(17) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.402(10) . ?
C50 H50 0.9300 . ?
C50 C49 1.413(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.411(9) . ?
C45 C37 1.545(10) . ?
C45 C48 1.501(12) . ?
C63 C62 1.381(10) . ?
C63 C64 1.431(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.370(9) . ?
C60 C59 1.407(10) . ?
C6 C1 1.428(9) . ?
C6 C7 1.443(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.391(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N1A H1A 0.8600 . ?
N1A C7 1.443(12) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C10 H10 0.9300 . ?
C83 C88 1.402(11) . ?
C83 C84 1.358(19) . ?
C83 C84A 1.482(17) . ?
C59 C64 1.427(9) . ?
C59 C58 1.458(9) . ?
C87 C88 1.449(10) . ?
C87 C86 1.32(2) . ?
C87 C86A 1.464(19) . ?
C93 C1AA 1.58(3) . ?
C93 C85 1.59(3) . ?
C93 C2AA 1.57(3) . ?
C93 C96A 1.57(3) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C7 N1 1.423(13) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C58 H58 0.9300 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C86 H86 0.9300 . ?
C86 C85 1.43(3) . ?
N1 H1 0.8600 . ?
N1 C8 1.477(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.088(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C95A H95A 0.9600 . ?
C95A H95B 0.9600 . ?
C95A H95C 0.9600 . ?
C95A C93A 1.68(4) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C93A 1.63(4) . ?
C85 C84 1.37(2) . ?
C84 H84 0.9300 . ?
C93A C94A 1.38(3) . ?
C93A C85A 1.64(3) . ?
C94A H94A 0.9600 . ?
C94A H94B 0.9600 . ?
C94A H94C 0.9600 . ?
C86A H86A 0.9300 . ?
C86A C85A 1.37(2) . ?
C85A C84A 1.42(2) . ?
C84A H84A 0.9300 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C96A H96A 0.9600 . ?
C96A H96B 0.9600 . ?
C96A H96C 0.9600 . ?
C98 N9 1.12(3) . ?
C98 C97 1.54(3) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C102 C101 1.588(9) . ?
C101 N7 1.178(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn2 Dy1 Zn3 164.81(2) . . ?
O11 Dy1 Zn2 106.97(10) . . ?
O11 Dy1 Zn3 84.18(10) . . ?
O11 Dy1 O10 72.06(14) . . ?
O11 Dy1 O7 77.53(15) . . ?
O11 Dy1 O2 147.74(15) . . ?
O11 Dy1 O5 94.72(17) . . ?
O11 Dy1 O1 141.81(14) . . ?
O11 Dy1 O4 80.00(16) . . ?
O10 Dy1 Zn2 35.57(10) . . ?
O10 Dy1 Zn3 155.96(10) . . ?
O7 Dy1 Zn2 155.43(10) . . ?
O7 Dy1 Zn3 35.68(10) . . ?
O7 Dy1 O10 136.23(15) . . ?
O7 Dy1 O1 131.63(14) . . ?
O7 Dy1 O4 69.86(14) . . ?
O2 Dy1 Zn2 105.14(11) . . ?
O2 Dy1 Zn3 63.68(11) . . ?
O2 Dy1 O10 140.20(15) . . ?
O2 Dy1 O7 74.61(16) . . ?
O2 Dy1 O1 70.40(14) . . ?
O2 Dy1 O4 75.40(15) . . ?
O5 Dy1 Zn2 64.10(10) . . ?
O5 Dy1 Zn3 105.49(11) . . ?
O5 Dy1 O10 73.76(15) . . ?
O5 Dy1 O7 140.39(14) . . ?
O5 Dy1 O2 96.42(17) . . ?
O5 Dy1 O1 76.64(15) . . ?
O5 Dy1 O4 70.54(14) . . ?
O8 Dy1 Zn2 83.47(11) . . ?
O8 Dy1 Zn3 107.64(10) . . ?
O8 Dy1 O11 88.17(16) . . ?
O8 Dy1 O10 75.83(14) . . ?
O8 Dy1 O7 72.42(14) . . ?
O8 Dy1 O2 98.53(16) . . ?
O8 Dy1 O5 146.87(15) . . ?
O8 Dy1 O1 80.82(15) . . ?
O8 Dy1 O4 142.06(15) . . ?
O1 Dy1 Zn2 35.73(10) . . ?
O1 Dy1 Zn3 134.01(10) . . ?
O1 Dy1 O10 69.80(14) . . ?
O1 Dy1 O4 128.80(15) . . ?
O4 Dy1 Zn2 134.45(10) . . ?
O4 Dy1 Zn3 35.74(10) . . ?
O4 Dy1 O10 132.03(14) . . ?
O6 Zn2 Dy1 139.84(13) . . ?
O6 Zn2 O10 114.41(19) . . ?
O6 Zn2 O1 119.10(17) . . ?
O6 Zn2 N4 97.0(2) . . ?
O10 Zn2 Dy1 45.69(12) . . ?
O10 Zn2 O1 88.62(18) . . ?
O10 Zn2 N4 120.8(2) . . ?
O1 Zn2 Dy1 45.04(13) . . ?
O1 Zn2 N4 118.8(2) . . ?
N4 Zn2 Dy1 123.11(16) . . ?
O3 Zn3 Dy1 139.96(14) . . ?
O3 Zn3 O7 116.4(2) . . ?
O3 Zn3 O4 117.71(18) . . ?
O3 Zn3 N2 96.3(2) . . ?
O7 Zn3 Dy1 44.51(12) . . ?
O7 Zn3 N2 117.2(2) . . ?
O4 Zn3 Dy1 45.28(12) . . ?
O4 Zn3 O7 87.65(17) . . ?
O4 Zn3 N2 123.5(2) . . ?
N2 Zn3 Dy1 123.51(16) . . ?
O9 Zn5 O44 96.7(2) . . ?
O9 Zn5 N6 86.4(2) . . ?
O9 Zn5 O12 171.2(2) . . ?
O9 Zn5 N2AA 89.8(2) . . ?
N6 Zn5 O44 117.9(3) . . ?
O12 Zn5 O44 91.9(2) . . ?
O12 Zn5 N6 91.4(2) . . ?
O12 Zn5 N2AA 86.0(2) . . ?
N2AA Zn5 O44 104.6(3) . . ?
N2AA Zn5 N6 137.5(3) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
C75 C74 H74 119.4 . . ?
C75 C74 C73 121.3(7) . . ?
C73 C74 H74 119.4 . . ?
C16 O3 Zn3 127.0(4) . . ?
C79 O11 Dy1 133.5(4) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C40 O6 Zn2 126.4(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C64 O9 Zn5 123.2(4) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C31 N3 H3 119.8 . . ?
C31 N3 C32 120.5(6) . . ?
C32 N3 H3 119.8 . . ?
C29 C28 H28 120.9 . . ?
C29 C28 C27 118.1(7) . . ?
C27 C28 H28 120.9 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
C56 N5 H5 118.6 . . ?
C55 N5 H5 118.6 . . ?
C55 N5 C56 122.8(6) . . ?
C16 C15 C21 120.4(6) . . ?
C14 C15 C21 121.2(6) . . ?
C14 C15 C16 118.4(7) . . ?
Zn2 O10 Dy1 98.75(18) . . ?
C73 O10 Dy1 135.8(4) . . ?
C73 O10 Zn2 124.1(4) . . ?
Zn3 O7 Dy1 99.81(18) . . ?
C49 O7 Dy1 136.0(4) . . ?
C49 O7 Zn3 124.0(4) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
N5 C56 H56A 108.9 . . ?
N5 C56 H56B 108.9 . . ?
N5 C56 C57 113.2(6) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
N193 O44 Zn5 114.9(7) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
N6 C57 C56 112.7(5) . . ?
N6 C57 H57A 109.1 . . ?
N6 C57 H57B 109.1 . . ?
C7 O2 Dy1 141.6(5) . . ?
H81A C81 H81B 107.8 . . ?
N2AA C81 H81A 109.0 . . ?
N2AA C81 H81B 109.0 . . ?
N2AA C81 C80 113.0(6) . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
C71 C69 C72 106.1(7) . . ?
C71 C69 C63 111.2(6) . . ?
C70 C69 C71 108.2(6) . . ?
C70 C69 C72 110.4(6) . . ?
C70 C69 C63 109.6(6) . . ?
C63 C69 C72 111.3(6) . . ?
C31 O5 Dy1 139.9(4) . . ?
C55 O8 Dy1 132.4(4) . . ?
C57 N6 Zn5 122.0(4) . . ?
C58 N6 Zn5 119.0(5) . . ?
C58 N6 C57 116.8(6) . . ?
Zn2 O1 Dy1 99.23(18) . . ?
C1 O1 Dy1 137.3(4) . . ?
C1 O1 Zn2 123.5(4) . . ?
C88 O12 Zn5 121.8(5) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C33 N4 Zn2 122.0(4) . . ?
C34 N4 Zn2 119.3(5) . . ?
C34 N4 C33 118.7(6) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.7(7) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
C20 C17 C13 109.9(6) . . ?
C18 C17 C20 108.1(6) . . ?
C18 C17 C19 108.9(7) . . ?
C18 C17 C13 112.1(6) . . ?
C19 C17 C20 109.0(6) . . ?
C19 C17 C13 108.8(6) . . ?
Zn3 O4 Dy1 98.98(17) . . ?
C25 O4 Dy1 136.8(4) . . ?
C25 O4 Zn3 124.2(4) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(7) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(7) . . ?
C78 C77 H77 119.6 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(7) . . ?
C26 C27 H27 119.4 . . ?
N2AA C82 H82 116.6 . . ?
N2AA C82 C83 126.7(8) . . ?
C83 C82 H82 116.6 . . ?
C22 C21 C23 109.4(6) . . ?
C15 C21 C22 109.3(6) . . ?
C15 C21 C24 112.8(6) . . ?
C15 C21 C23 111.4(6) . . ?
C24 C21 C22 106.7(6) . . ?
C24 C21 C23 107.0(7) . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C80 N1AA H1AA 119.5 . . ?
C79 N1AA H1AA 119.5 . . ?
C79 N1AA C80 121.1(6) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.5(7) . . ?
C76 C75 H75 119.2 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
N4 C33 C32 110.4(6) . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C3 C2 H2 118.8 . . ?
C3 C2 C1 122.3(7) . . ?
C1 C2 H2 118.8 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 H5A 119.2 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C77 C76 H76 120.6 . . ?
C75 C76 C77 118.9(7) . . ?
C75 C76 H76 120.6 . . ?
C81 N2AA Zn5 123.8(5) . . ?
C82 N2AA Zn5 120.3(6) . . ?
C82 N2AA C81 114.4(6) . . ?
O3 C16 C15 119.0(6) . . ?
O3 C16 C11 122.8(6) . . ?
C11 C16 C15 118.2(6) . . ?
C77 C78 C73 119.8(6) . . ?
C77 C78 C79 119.4(6) . . ?
C73 C78 C79 120.8(6) . . ?
C10 N2 Zn3 119.3(5) . . ?
C10 N2 C9A 120.0(8) . . ?
C10 N2 C9 114.4(9) . . ?
C9A N2 Zn3 120.4(7) . . ?
C9 N2 Zn3 123.4(8) . . ?
C29 C30 C31 119.2(6) . . ?
C25 C30 C29 119.6(6) . . ?
C25 C30 C31 121.2(6) . . ?
C15 C14 H14 117.6 . . ?
C15 C14 C13 124.9(7) . . ?
C13 C14 H14 117.6 . . ?
C40 C39 C41 120.5(6) . . ?
C38 C39 C40 116.7(6) . . ?
C38 C39 C41 122.8(6) . . ?
C12 C13 C17 122.9(7) . . ?
C12 C13 C14 116.6(6) . . ?
C14 C13 C17 120.5(7) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 C51 118.5(8) . . ?
C53 C52 H52 120.8 . . ?
C36 C35 C40 120.4(6) . . ?
C36 C35 C34 114.6(6) . . ?
C40 C35 C34 125.0(6) . . ?
O6 C40 C39 118.6(6) . . ?
O6 C40 C35 122.9(6) . . ?
C35 C40 C39 118.5(6) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C91 C89 C92 107.0(8) . . ?
C91 C89 C90 111.0(8) . . ?
C90 C89 C92 106.8(7) . . ?
C87 C89 C92 111.2(8) . . ?
C87 C89 C91 109.5(7) . . ?
C87 C89 C90 111.2(8) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C42 C41 C44 108.3(7) . . ?
C42 C41 C39 112.0(6) . . ?
C42 C41 C43 107.0(6) . . ?
C39 C41 C44 110.0(6) . . ?
C39 C41 C43 109.5(6) . . ?
C43 C41 C44 109.9(6) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
C67 C65 C61 108.0(7) . . ?
C68 C65 C67 107.3(7) . . ?
C68 C65 C66 110.8(7) . . ?
C68 C65 C61 111.9(7) . . ?
C66 C65 C67 107.2(8) . . ?
C66 C65 C61 111.3(7) . . ?
C12 C11 C10 115.0(6) . . ?
C16 C11 C12 120.3(6) . . ?
C16 C11 C10 124.8(6) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
O10 C73 C74 120.3(6) . . ?
O10 C73 C78 122.0(6) . . ?
C78 C73 C74 117.6(7) . . ?
C53 C54 C55 120.1(6) . . ?
C53 C54 C49 120.7(6) . . ?
C49 C54 C55 119.2(6) . . ?
C52 C53 C54 121.7(7) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(7) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
N4 C34 C35 129.2(7) . . ?
N4 C34 H34 115.4 . . ?
C35 C34 H34 115.4 . . ?
H8AA C8A H8AB 106.2 . . ?
N1A C8A H8AA 105.9 . . ?
N1A C8A H8AB 105.9 . . ?
C9A C8A H8AA 105.9 . . ?
C9A C8A H8AB 105.9 . . ?
C9A C8A N1A 125.6(13) . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
N1AA C80 C81 110.7(6) . . ?
N1AA C80 H80A 109.5 . . ?
N1AA C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C39 C38 H38 117.1 . . ?
C39 C38 C37 125.7(6) . . ?
C37 C38 H38 117.1 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.1(8) . . ?
C49 C50 H50 119.5 . . ?
N8 C100 C99 177.8(13) . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.7(7) . . ?
C25 C26 H26 119.2 . . ?
C46 C45 C37 111.0(7) . . ?
C47 C45 C46 108.0(8) . . ?
C47 C45 C37 109.8(9) . . ?
C47 C45 C48 112.0(9) . . ?
C48 C45 C46 106.5(10) . . ?
C48 C45 C37 109.3(6) . . ?
C62 C63 C69 121.2(6) . . ?
C62 C63 C64 119.2(6) . . ?
C64 C63 C69 119.6(7) . . ?
C61 C60 H60 118.9 . . ?
C61 C60 C59 122.3(7) . . ?
C59 C60 H60 118.9 . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 C7 120.4(6) . . ?
C1 C6 C7 120.3(6) . . ?
O33 N193 O149 111.5(11) . . ?
O44 N193 O33 123.9(11) . . ?
O44 N193 O149 124.5(10) . . ?
C36 C37 C38 116.9(6) . . ?
C36 C37 C45 123.5(7) . . ?
C38 C37 C45 119.5(6) . . ?
C63 C62 H62 117.8 . . ?
C63 C62 C61 124.4(7) . . ?
C61 C62 H62 117.8 . . ?
N3 C31 C30 120.8(6) . . ?
O5 C31 N3 116.9(6) . . ?
O5 C31 C30 122.3(6) . . ?
N3 C32 C33 112.4(6) . . ?
N3 C32 H32A 109.1 . . ?
N3 C32 H32B 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C8A N1A H1A 120.2 . . ?
C7 N1A C8A 119.5(10) . . ?
C7 N1A H1A 120.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N2 C10 C11 129.6(7) . . ?
N2 C10 H10 115.2 . . ?
C11 C10 H10 115.2 . . ?
N5 C55 C54 117.8(6) . . ?
O8 C55 N5 118.9(6) . . ?
O8 C55 C54 123.3(6) . . ?
C88 C83 C82 122.2(7) . . ?
C88 C83 C84A 123.8(9) . . ?
C84 C83 C82 119.5(10) . . ?
C84 C83 C88 117.8(10) . . ?
C84A C83 C82 109.4(9) . . ?
O1 C1 C2 120.1(6) . . ?
O1 C1 C6 122.2(6) . . ?
C2 C1 C6 117.5(6) . . ?
C60 C61 C65 120.0(7) . . ?
C60 C61 C62 116.7(7) . . ?
C62 C61 C65 123.3(7) . . ?
C60 C59 C64 120.7(6) . . ?
C60 C59 C58 115.3(6) . . ?
C64 C59 C58 123.2(6) . . ?
C88 C87 C89 120.0(7) . . ?
C88 C87 C86A 114.3(10) . . ?
C86 C87 C89 116.4(12) . . ?
C86 C87 C88 122.2(13) . . ?
C86A C87 C89 124.9(9) . . ?
O9 C64 C63 122.7(6) . . ?
O9 C64 C59 120.5(6) . . ?
C59 C64 C63 116.6(6) . . ?
O11 C79 N1AA 120.8(6) . . ?
O11 C79 C78 122.0(7) . . ?
N1AA C79 C78 117.1(6) . . ?
O4 C25 C30 124.0(6) . . ?
O4 C25 C26 118.7(6) . . ?
C30 C25 C26 117.3(6) . . ?
C1AA C93 C85 108.6(16) . . ?
C2AA C93 C1AA 105.0(15) . . ?
C2AA C93 C85 115.7(18) . . ?
C2AA C93 C96A 105.6(16) . . ?
C96A C93 C1AA 106.4(17) . . ?
C96A C93 C85 114.7(15) . . ?
N2 C9A H9AA 103.4 . . ?
N2 C9A H9AB 103.4 . . ?
C8A C9A N2 135.0(14) . . ?
C8A C9A H9AA 103.4 . . ?
C8A C9A H9AB 103.4 . . ?
H9AA C9A H9AB 105.2 . . ?
O7 C49 C54 124.0(5) . . ?
O7 C49 C50 119.1(6) . . ?
C54 C49 C50 116.8(7) . . ?
O2 C7 C6 126.6(7) . . ?
O2 C7 N1A 110.6(7) . . ?
O2 C7 N1 110.0(8) . . ?
C6 C7 N1A 116.5(8) . . ?
N1 C7 C6 114.2(7) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C58 C59 128.1(7) . . ?
N6 C58 H58 116.0 . . ?
C59 C58 H58 116.0 . . ?
O12 C88 C83 122.4(6) . . ?
O12 C88 C87 121.1(7) . . ?
C83 C88 C87 116.4(7) . . ?
C93 C1AA H1AB 109.5 . . ?
C93 C1AA H1AC 109.5 . . ?
C93 C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C87 C86 H86 119.9 . . ?
C87 C86 C85 120.2(19) . . ?
C85 C86 H86 119.9 . . ?
C7 N1 H1 120.2 . . ?
C7 N1 C8 119.6(10) . . ?
C8 N1 H1 120.2 . . ?
N1 C8 H8A 104.9 . . ?
N1 C8 H8B 104.9 . . ?
H8A C8 H8B 105.8 . . ?
C9 C8 N1 129.5(16) . . ?
C9 C8 H8A 104.9 . . ?
C9 C8 H8B 104.9 . . ?
N2 C9 H9A 105.7 . . ?
N2 C9 H9B 105.7 . . ?
C8 C9 N2 126.5(18) . . ?
C8 C9 H9A 105.7 . . ?
C8 C9 H9B 105.7 . . ?
H9A C9 H9B 106.1 . . ?
H95A C95A H95B 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C93A C95A H95A 109.5 . . ?
C93A C95A H95B 109.5 . . ?
C93A C95A H95C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C93A C0AA H0AA 109.5 . . ?
C93A C0AA H0AB 109.5 . . ?
C93A C0AA H0AC 109.5 . . ?
C86 C85 C93 119.6(17) . . ?
C84 C85 C93 124.5(17) . . ?
C84 C85 C86 115.9(18) . . ?
C83 C84 C85 125.1(17) . . ?
C83 C84 H84 117.4 . . ?
C85 C84 H84 117.4 . . ?
C0AA C93A C95A 104.5(17) . . ?
C0AA C93A C85A 93(2) . . ?
C94A C93A C95A 118(2) . . ?
C94A C93A C0AA 126(2) . . ?
C94A C93A C85A 110.2(19) . . ?
C85A C93A C95A 99.3(17) . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C87 C86A H86A 114.8 . . ?
C85A C86A C87 130.4(15) . . ?
C85A C86A H86A 114.8 . . ?
C86A C85A C93A 127.1(17) . . ?
C86A C85A C84A 114.0(16) . . ?
C84A C85A C93A 118.8(17) . . ?
C83 C84A H84A 120.9 . . ?
C85A C84A C83 118.3(14) . . ?
C85A C84A H84A 120.9 . . ?
C93 C2AA H2AA 109.5 . . ?
C93 C2AA H2AB 109.5 . . ?
C93 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C93 C96A H96A 109.5 . . ?
C93 C96A H96B 109.5 . . ?
C93 C96A H96C 109.5 . . ?
H96A C96A H96B 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
N9 C98 C97 162(3) . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
N7 C101 C102 161(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O11 C79 N1AA -125.2(6) . . . . ?
Dy1 O11 C79 C78 52.6(8) . . . . ?
Dy1 O10 C73 C74 -170.9(4) . . . . ?
Dy1 O10 C73 C78 13.2(9) . . . . ?
Dy1 O7 C49 C54 7.7(11) . . . . ?
Dy1 O7 C49 C50 -174.3(5) . . . . ?
Dy1 O2 C7 C6 -7.5(16) . . . . ?
Dy1 O2 C7 N1A -158.4(6) . . . . ?
Dy1 O2 C7 N1 137.0(7) . . . . ?
Dy1 O5 C31 N3 144.7(6) . . . . ?
Dy1 O5 C31 C30 -33.6(11) . . . . ?
Dy1 O8 C55 N5 -127.2(5) . . . . ?
Dy1 O8 C55 C54 51.0(9) . . . . ?
Dy1 O1 C1 C2 -169.9(5) . . . . ?
Dy1 O1 C1 C6 14.0(10) . . . . ?
Dy1 O4 C25 C30 3.7(10) . . . . ?
Dy1 O4 C25 C26 -175.0(5) . . . . ?
Zn2 O6 C40 C39 177.0(5) . . . . ?
Zn2 O6 C40 C35 -3.7(9) . . . . ?
Zn2 O10 C73 C74 -7.2(8) . . . . ?
Zn2 O10 C73 C78 176.8(4) . . . . ?
Zn2 O1 C1 C2 10.2(8) . . . . ?
Zn2 O1 C1 C6 -165.9(5) . . . . ?
Zn2 N4 C33 C32 66.7(7) . . . . ?
Zn2 N4 C34 C35 -3.4(11) . . . . ?
Zn3 O3 C16 C15 175.1(4) . . . . ?
Zn3 O3 C16 C11 -5.5(9) . . . . ?
Zn3 O7 C49 C54 -178.8(5) . . . . ?
Zn3 O7 C49 C50 -0.8(9) . . . . ?
Zn3 O4 C25 C30 -173.5(5) . . . . ?
Zn3 O4 C25 C26 7.7(8) . . . . ?
Zn3 N2 C10 C11 0.4(11) . . . . ?
Zn3 N2 C9A C8A -47(2) . . . . ?
Zn3 N2 C9 C8 28(2) . . . . ?
Zn5 O9 C64 C63 -152.4(5) . . . . ?
Zn5 O9 C64 C59 32.2(9) . . . . ?
Zn5 O44 N193 O33 -159.7(8) . . . . ?
Zn5 O44 N193 O149 19.1(11) . . . . ?
Zn5 N6 C58 C59 -16.2(11) . . . . ?
Zn5 O12 C88 C83 31.7(12) . . . . ?
Zn5 O12 C88 C87 -146.6(7) . . . . ?
C71 C69 C63 C62 -5.8(10) . . . . ?
C71 C69 C63 C64 175.7(7) . . . . ?
C74 C75 C76 C77 2.2(12) . . . . ?
O3 C16 C11 C12 -176.8(6) . . . . ?
O3 C16 C11 C10 3.9(11) . . . . ?
C20 C17 C13 C12 120.4(8) . . . . ?
C20 C17 C13 C14 -59.7(8) . . . . ?
C28 C29 C30 C31 -179.7(7) . . . . ?
C28 C29 C30 C25 1.2(12) . . . . ?
C28 C27 C26 C25 0.1(12) . . . . ?
C67 C65 C61 C60 63.0(10) . . . . ?
C67 C65 C61 C62 -115.7(9) . . . . ?
N5 C56 C57 N6 -67.7(7) . . . . ?
C15 C16 C11 C12 2.5(10) . . . . ?
C15 C16 C11 C10 -176.7(7) . . . . ?
C15 C14 C13 C17 -177.2(6) . . . . ?
C15 C14 C13 C12 2.7(10) . . . . ?
C68 C65 C61 C60 -179.0(8) . . . . ?
C68 C65 C61 C62 2.2(12) . . . . ?
C56 N5 C55 O8 -2.4(9) . . . . ?
C56 N5 C55 C54 179.3(5) . . . . ?
C56 C57 N6 Zn5 79.1(7) . . . . ?
C56 C57 N6 C58 -118.3(7) . . . . ?
C29 C28 C27 C26 -1.9(13) . . . . ?
C29 C30 C31 N3 15.9(11) . . . . ?
C29 C30 C31 O5 -165.9(7) . . . . ?
C29 C30 C25 O4 178.4(7) . . . . ?
C29 C30 C25 C26 -2.9(10) . . . . ?
C57 N6 C58 C59 -179.3(7) . . . . ?
O2 C7 N1 C8 17.0(15) . . . . ?
C69 C63 C62 C61 -174.8(7) . . . . ?
C69 C63 C64 O9 0.6(11) . . . . ?
C69 C63 C64 C59 176.1(6) . . . . ?
C66 C65 C61 C60 -54.5(11) . . . . ?
C66 C65 C61 C62 126.8(9) . . . . ?
N4 C33 C32 N3 -137.2(6) . . . . ?
C36 C35 C40 O6 -177.4(7) . . . . ?
C36 C35 C40 C39 1.8(10) . . . . ?
C36 C35 C34 N4 -178.6(8) . . . . ?
C92 C89 C87 C88 178.9(9) . . . . ?
C92 C89 C87 C86 12.3(17) . . . . ?
C92 C89 C87 C86A -12.6(16) . . . . ?
C12 C11 C10 N2 179.5(8) . . . . ?
C51 C52 C53 C54 -0.7(15) . . . . ?
C51 C50 C49 O7 -178.3(8) . . . . ?
C51 C50 C49 C54 -0.1(13) . . . . ?
C77 C78 C73 C74 4.0(9) . . . . ?
C77 C78 C73 O10 -179.9(6) . . . . ?
C77 C78 C79 O11 148.7(6) . . . . ?
C77 C78 C79 N1AA -33.4(8) . . . . ?
C27 C28 C29 C30 1.2(13) . . . . ?
C27 C26 C25 O4 -178.9(7) . . . . ?
C27 C26 C25 C30 2.3(11) . . . . ?
C82 C83 C88 O12 8.1(15) . . . . ?
C82 C83 C88 C87 -173.5(9) . . . . ?
C82 C83 C84 C85 173.7(17) . . . . ?
C82 C83 C84A C85A 176.1(14) . . . . ?
C21 C15 C16 O3 -2.3(9) . . . . ?
C21 C15 C16 C11 178.3(6) . . . . ?
C21 C15 C14 C13 179.1(6) . . . . ?
C72 C69 C63 C62 -123.8(8) . . . . ?
C72 C69 C63 C64 57.6(9) . . . . ?
C75 C74 C73 O10 -179.1(7) . . . . ?
C75 C74 C73 C78 -2.9(10) . . . . ?
C91 C89 C87 C88 -63.1(10) . . . . ?
C91 C89 C87 C86 130.4(14) . . . . ?
C91 C89 C87 C86A 105.5(13) . . . . ?
C18 C17 C13 C12 0.2(10) . . . . ?
C18 C17 C13 C14 -180.0(7) . . . . ?
C33 N4 C34 C35 177.7(7) . . . . ?
C5 C4 C3 C2 2.3(14) . . . . ?
C5 C6 C1 O1 178.9(6) . . . . ?
C5 C6 C1 C2 2.8(10) . . . . ?
C5 C6 C7 O2 177.6(8) . . . . ?
C5 C6 C7 N1A -32.9(11) . . . . ?
C5 C6 C7 N1 34.4(12) . . . . ?
C19 C17 C13 C12 -120.3(8) . . . . ?
C19 C17 C13 C14 59.5(9) . . . . ?
C76 C77 C78 C73 -2.2(10) . . . . ?
C76 C77 C78 C79 177.9(6) . . . . ?
N2AA C81 C80 N1AA -67.9(8) . . . . ?
N2AA C82 C83 C88 -17.7(17) . . . . ?
N2AA C82 C83 C84 154.2(13) . . . . ?
N2AA C82 C83 C84A -174.6(11) . . . . ?
C16 C15 C21 C22 63.4(8) . . . . ?
C16 C15 C21 C24 -178.1(6) . . . . ?
C16 C15 C21 C23 -57.7(8) . . . . ?
C16 C15 C14 C13 -1.3(10) . . . . ?
C16 C11 C10 N2 -1.2(13) . . . . ?
C78 C77 C76 C75 -1.0(11) . . . . ?
C14 C15 C21 C22 -117.0(7) . . . . ?
C14 C15 C21 C24 1.5(9) . . . . ?
C14 C15 C21 C23 121.9(7) . . . . ?
C14 C15 C16 O3 178.0(6) . . . . ?
C14 C15 C16 C11 -1.4(9) . . . . ?
C39 C38 C37 C36 -0.9(12) . . . . ?
C39 C38 C37 C45 -178.8(8) . . . . ?
C13 C12 C11 C16 -1.1(10) . . . . ?
C13 C12 C11 C10 178.2(7) . . . . ?
C52 C51 C50 C49 -1.8(16) . . . . ?
C35 C36 C37 C38 0.8(12) . . . . ?
C35 C36 C37 C45 178.7(8) . . . . ?
C40 C39 C41 C42 -180.0(7) . . . . ?
C40 C39 C41 C44 -59.4(8) . . . . ?
C40 C39 C41 C43 61.5(8) . . . . ?
C40 C39 C38 C37 1.4(11) . . . . ?
C40 C35 C34 N4 0.4(13) . . . . ?
C89 C87 C88 O12 -1.7(13) . . . . ?
C89 C87 C88 C83 179.9(9) . . . . ?
C89 C87 C86 C85 178.3(16) . . . . ?
C89 C87 C86A C85A -170.1(17) . . . . ?
C46 C45 C37 C36 -4.6(13) . . . . ?
C46 C45 C37 C38 173.2(9) . . . . ?
C41 C39 C40 O6 -1.2(10) . . . . ?
C41 C39 C40 C35 179.4(6) . . . . ?
C41 C39 C38 C37 -179.9(7) . . . . ?
C11 C12 C13 C17 178.5(6) . . . . ?
C11 C12 C13 C14 -1.4(10) . . . . ?
C47 C45 C37 C36 114.8(10) . . . . ?
C47 C45 C37 C38 -67.4(10) . . . . ?
C73 C74 C75 C76 -0.2(12) . . . . ?
C73 C78 C79 O11 -31.2(9) . . . . ?
C73 C78 C79 N1AA 146.7(6) . . . . ?
C53 C54 C55 N5 -29.5(9) . . . . ?
C53 C54 C55 O8 152.3(7) . . . . ?
C53 C54 C49 O7 179.7(7) . . . . ?
C53 C54 C49 C50 1.6(11) . . . . ?
C4 C5 C6 C1 -2.1(11) . . . . ?
C4 C5 C6 C7 179.7(8) . . . . ?
C3 C2 C1 O1 -177.2(7) . . . . ?
C3 C2 C1 C6 -0.9(11) . . . . ?
C34 N4 C33 C32 -114.4(7) . . . . ?
C34 C35 C40 O6 3.6(11) . . . . ?
C34 C35 C40 C39 -177.1(7) . . . . ?
C8A N1A C7 O2 -14.8(13) . . . . ?
C8A N1A C7 C6 -169.0(9) . . . . ?
C80 C81 N2AA Zn5 76.2(8) . . . . ?
C80 C81 N2AA C82 -117.4(8) . . . . ?
C80 N1AA C79 O11 -3.8(9) . . . . ?
C80 N1AA C79 C78 178.2(5) . . . . ?
C70 C69 C63 C62 113.8(8) . . . . ?
C70 C69 C63 C64 -64.7(8) . . . . ?
C38 C39 C40 O6 177.5(6) . . . . ?
C38 C39 C40 C35 -1.8(10) . . . . ?
C38 C39 C41 C42 1.4(10) . . . . ?
C38 C39 C41 C44 121.9(7) . . . . ?
C38 C39 C41 C43 -117.2(7) . . . . ?
C50 C51 C52 C53 2.2(17) . . . . ?
C63 C62 C61 C65 176.6(7) . . . . ?
C63 C62 C61 C60 -2.2(12) . . . . ?
C60 C59 C64 O9 175.6(7) . . . . ?
C60 C59 C64 C63 0.0(11) . . . . ?
C60 C59 C58 N6 175.7(8) . . . . ?
C6 C5 C4 C3 -0.4(13) . . . . ?
C6 C7 N1 C8 166.3(10) . . . . ?
C37 C36 C35 C40 -1.3(12) . . . . ?
C37 C36 C35 C34 177.7(8) . . . . ?
C62 C63 C64 O9 -178.0(7) . . . . ?
C62 C63 C64 C59 -2.5(10) . . . . ?
C31 N3 C32 C33 70.5(9) . . . . ?
C31 C30 C25 O4 -0.7(11) . . . . ?
C31 C30 C25 C26 178.0(6) . . . . ?
C32 N3 C31 O5 -4.2(11) . . . . ?
C32 N3 C31 C30 174.1(7) . . . . ?
N1A C8A C9A N2 123.3(18) . . . . ?
C90 C89 C87 C88 60.0(12) . . . . ?
C90 C89 C87 C86 -106.6(14) . . . . ?
C90 C89 C87 C86A -131.5(12) . . . . ?
C10 N2 C9A C8A 126.1(19) . . . . ?
C10 N2 C9 C8 -132.1(18) . . . . ?
C55 N5 C56 C57 168.4(5) . . . . ?
C55 C54 C53 C52 179.4(8) . . . . ?
C55 C54 C49 O7 -0.9(10) . . . . ?
C55 C54 C49 C50 -179.0(7) . . . . ?
C83 C82 N2AA Zn5 -14.3(13) . . . . ?
C83 C82 N2AA C81 178.7(9) . . . . ?
C1 C2 C3 C4 -1.7(14) . . . . ?
C1 C6 C7 O2 -0.5(14) . . . . ?
C1 C6 C7 N1A 148.9(7) . . . . ?
C1 C6 C7 N1 -143.8(8) . . . . ?
C61 C60 C59 C64 1.5(12) . . . . ?
C61 C60 C59 C58 171.7(8) . . . . ?
C59 C60 C61 C65 -179.3(7) . . . . ?
C59 C60 C61 C62 -0.5(12) . . . . ?
C87 C86 C85 C93 167.4(18) . . . . ?
C87 C86 C85 C84 -10(3) . . . . ?
C87 C86A C85A C93A 177.1(18) . . . . ?
C87 C86A C85A C84A 0(3) . . . . ?
C64 C63 C62 C61 3.8(12) . . . . ?
C64 C59 C58 N6 -14.4(13) . . . . ?
C79 N1AA C80 C81 172.0(5) . . . . ?
C79 C78 C73 C74 -176.0(6) . . . . ?
C79 C78 C73 O10 0.0(9) . . . . ?
C25 C30 C31 N3 -165.0(7) . . . . ?
C25 C30 C31 O5 13.3(11) . . . . ?
C93 C85 C84 C83 -165.9(18) . . . . ?
C9A N2 C10 C11 -172.9(9) . . . . ?
C9A C8A N1A C7 -63.4(19) . . . . ?
C49 C54 C53 C52 -1.2(13) . . . . ?
C49 C54 C55 N5 151.1(6) . . . . ?
C49 C54 C55 O8 -27.1(9) . . . . ?
C7 C6 C1 O1 -2.9(10) . . . . ?
C7 C6 C1 C2 -179.1(7) . . . . ?
C7 N1 C8 C9 72(2) . . . . ?
C48 C45 C37 C36 -121.9(10) . . . . ?
C48 C45 C37 C38 56.0(12) . . . . ?
C58 C59 C64 O9 6.2(11) . . . . ?
C58 C59 C64 C63 -169.4(7) . . . . ?
C88 C83 C84 C85 -14(3) . . . . ?
C88 C83 C84A C85A 20(2) . . . . ?
C88 C87 C86 C85 12(3) . . . . ?
C88 C87 C86A C85A -1(3) . . . . ?
C1AA C93 C85 C86 60(2) . . . . ?
C1AA C93 C85 C84 -123(2) . . . . ?
C86 C87 C88 O12 164.0(14) . . . . ?
C86 C87 C88 C83 -14.4(18) . . . . ?
C86 C85 C84 C83 11(3) . . . . ?
N1 C8 C9 N2 -119(2) . . . . ?
C9 N2 C10 C11 161.6(10) . . . . ?
C95A C93A C85A C86A 5(3) . . . . ?
C95A C93A C85A C84A -178.0(18) . . . . ?
C0AA C93A C85A C86A 111(2) . . . . ?
C0AA C93A C85A C84A -73(2) . . . . ?
C84 C83 C88 O12 -163.9(13) . . . . ?
C84 C83 C88 C87 14.5(17) . . . . ?
C93A C85A C84A C83 174.3(17) . . . . ?
C94A C93A C85A C86A -119(2) . . . . ?
C94A C93A C85A C84A 57(3) . . . . ?
C86A C87 C88 O12 -171.4(11) . . . . ?
C86A C87 C88 C83 10.2(14) . . . . ?
C86A C85A C84A C83 -9(3) . . . . ?
C84A C83 C88 O12 161.7(11) . . . . ?
C84A C83 C88 C87 -19.9(16) . . . . ?
C2AA C93 C85 C86 -58(3) . . . . ?
C2AA C93 C85 C84 119(2) . . . . ?
C96A C93 C85 C86 179.0(19) . . . . ?
C96A C93 C85 C84 -4(3) . . . . ?

_platon_squeeze_details          ?
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 0.095 0.305 0.768 348 62 ' '
2 -0.095 0.697 0.234 343 62 ' '
3 0.218 0.722 0.075 9 0 ' '
4 0.782 0.278 0.925 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_wanglil1zngd
_database_code_depnum_ccdc_archive 'CCDC 1942932'
loop_
_audit_author_name
_audit_author_address
'Huan Yang'
;lanzhouuniversity
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H120 Gd N9 O15 Zn3, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H126 Gd N11 O15 Zn3'
_chemical_formula_weight         2075.47
_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'
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                   15.2301(4)
_cell_length_b                   19.7361(5)
_cell_length_c                   19.7667(6)
_cell_angle_alpha                70.414(2)
_cell_angle_beta                 87.940(2)
_cell_angle_gamma                85.250(2)
_cell_volume                     5578.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      25.3960
_cell_measurement_theta_min      3.6460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39536
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   40.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   23.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   25.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   81.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854    0.0000 -180.0000 131

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00   57.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00   97.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   18.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000  150.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0067688000
_diffrn_orient_matrix_UB_12      -0.0239277000
_diffrn_orient_matrix_UB_13      -0.0199542000
_diffrn_orient_matrix_UB_21      -0.0105696000
_diffrn_orient_matrix_UB_22      -0.0291879000
_diffrn_orient_matrix_UB_23      0.0308933000
_diffrn_orient_matrix_UB_31      -0.0450176000
_diffrn_orient_matrix_UB_32      0.0062398000
_diffrn_orient_matrix_UB_33      -0.0099089000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13785
_reflns_number_total             19376
_reflns_odcompleteness_completeness 98.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         19376
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.057
_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)+(0.0451P)²+5.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C68 \\sim C65 \\sim C67 \\sim C66 \\sim C61 \\sim C60 \\sim C62: within 3.8A
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: N1B(0.5) H1B(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H9AA(0.5) H9AB(0.5)
 H9BC(0.5) H9BD(0.5) N1A(0.5) H1A(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C57(H57A,H57B), C81(H81A,H81B), C33(H33A,H33B), C56(H56A,
 H56B), C8B(H8BA,H8BB), C32(H32A,H32B), C9(H9AA,H9AB), C9(H9BC,H9BD), C8A(H8AA,
 H8AB)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), N3(H3), C50(H50), C28(H28), N7(H7), C12(H12), C75(H75), C36(H36),
 C60(H60), C52(H52), C76(H76), C27(H27), C53(H53), C4(H4), N5(H5), C2(H2),
 C14(H14), C51(H51), C5(H5A), C26(H26), C34(H34), C77(H77), C58(H58), C84(H84),
 C38(H38), C3(H3A), C74(H74), C10(H10), C62(H62), C86(H86), N1A(H1A), C82(H82)
4.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C96(H96A,H96B,H96C), C23(H23A,H23B,H23C), C18(H18A,H18B,
 H18C), C48(H48A,H48B,H48C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C46(H46A,
 H46B,H46C), C70(H70A,H70B,H70C), C90(H90A,H90B,H90C), C19(H19A,H19B,H19C),
 C24(H24A,H24B,H24C), C94(H94A,H94B,H94C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C22(H22A,H22B,H22C), C100(H10A,H10B,H10C),
 C72(H72A,H72B,H72C), C20(H20A,H20B,H20C), C95(H95A,H95B,H95C), C71(H71A,H71B,
 H71C), C43(H43A,H43B,H43C), C66(H66A,H66B,H66C), C98(H98A,H98B,H98C), C68(H68A,
 H68B,H68C)
;
_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
Gd1 Gd -0.09664(2) 0.77106(2) 0.26943(2) 0.02547(9) Uani 1 1 d . . . . .
Zn1 Zn -0.07139(4) 0.74013(3) 0.44392(3) 0.02862(16) Uani 1 1 d . . . . .
Zn2 Zn -0.17803(4) 0.81462(3) 0.10478(3) 0.03182(16) Uani 1 1 d . . . . .
Zn3 Zn 0.32150(4) 0.67820(3) 0.19830(4) 0.03975(18) Uani 1 1 d . . . . .
C67 C 0.2660(7) 0.3917(5) -0.0026(6) 0.1170(18) Uani 1 1 d . U . . .
H67A H 0.323556 0.369234 0.012571 0.175 Uiso 1 1 calc GR . . . .
H67B H 0.248506 0.379406 -0.042995 0.175 Uiso 1 1 calc GR . . . .
H67C H 0.224596 0.375103 0.036071 0.175 Uiso 1 1 calc GR . . . .
C96 C 0.4939(5) 0.9762(4) 0.1194(4) 0.067(2) Uani 1 1 d . . . . .
H96A H 0.554462 0.957750 0.125561 0.101 Uiso 1 1 calc GR . . . .
H96B H 0.478700 1.001172 0.152831 0.101 Uiso 1 1 calc GR . . . .
H96C H 0.485286 1.008850 0.071298 0.101 Uiso 1 1 calc GR . . . .
C29 C -0.2478(4) 1.0366(3) 0.1996(3) 0.0452(16) Uani 1 1 d . . . . .
H29 H -0.250494 1.058344 0.234768 0.054 Uiso 1 1 calc R . . . .
N3 N -0.1588(3) 0.9652(2) 0.3323(3) 0.0388(12) Uani 1 1 d . . . . .
H3 H -0.175000 1.010403 0.319894 0.047 Uiso 1 1 calc R . . . .
O6 O -0.0147(2) 0.67092(19) 0.52528(19) 0.0319(9) Uani 1 1 d . . . . .
O3 O -0.1467(2) 0.8646(2) 0.0075(2) 0.0351(9) Uani 1 1 d . . . . .
O8 O 0.0226(2) 0.83247(19) 0.21171(19) 0.0307(9) Uani 1 1 d . . . . .
C23 C -0.0710(4) 0.9955(3) -0.0915(3) 0.0432(15) Uani 1 1 d . . . . .
H23A H -0.116656 1.030982 -0.115676 0.065 Uiso 1 1 calc GR . . . .
H23B H -0.016181 1.017679 -0.096875 0.065 Uiso 1 1 calc GR . . . .
H23C H -0.085615 0.975781 -0.041414 0.065 Uiso 1 1 calc GR . . . .
O12 O 0.3454(2) 0.78073(19) 0.1888(2) 0.0332(9) Uani 1 1 d . . . . .
C18 C -0.2655(4) 0.8522(3) -0.2947(3) 0.0523(18) Uani 1 1 d . . . . .
H18A H -0.293676 0.860926 -0.339874 0.078 Uiso 1 1 calc GR . . . .
H18B H -0.256291 0.801191 -0.270449 0.078 Uiso 1 1 calc GR . . . .
H18C H -0.209839 0.873251 -0.303010 0.078 Uiso 1 1 calc GR . . . .
C50 C 0.1193(4) 0.7991(3) 0.4246(3) 0.0377(14) Uani 1 1 d . . . . .
H50 H 0.088547 0.779631 0.467356 0.045 Uiso 1 1 calc R . . . .
O7 O 0.0050(2) 0.77338(18) 0.35974(18) 0.0285(8) Uani 1 1 d . . . . .
C28 C -0.2821(4) 1.0751(3) 0.1327(4) 0.0520(18) Uani 1 1 d . . . . .
H28 H -0.307605 1.121763 0.123124 0.062 Uiso 1 1 calc R . . . .
C80 C 0.1541(3) 0.6166(3) 0.3449(3) 0.0321(13) Uani 1 1 d . . . . .
H80A H 0.125309 0.579148 0.381881 0.038 Uiso 1 1 calc R . . . .
H80B H 0.136400 0.662290 0.351642 0.038 Uiso 1 1 calc R . . . .
O10 O -0.0871(2) 0.74265(19) 0.16158(19) 0.0301(8) Uani 1 1 d . . . . .
C17 C -0.3243(4) 0.8862(3) -0.2483(3) 0.0381(14) Uani 1 1 d . . . . .
N7 N 0.1250(3) 0.6190(2) 0.2743(2) 0.0328(11) Uani 1 1 d . . . . .
H7 H 0.161874 0.605129 0.246761 0.039 Uiso 1 1 calc R . . . .
C48 C 0.1371(4) 0.5045(3) 0.6908(3) 0.0534(18) Uani 1 1 d . . . . .
H48A H 0.168311 0.466576 0.677399 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.095004 0.484255 0.727994 0.080 Uiso 1 1 calc GR . . . .
H48C H 0.178087 0.529165 0.708143 0.080 Uiso 1 1 calc GR . . . .
C15 C -0.1504(3) 0.9014(3) -0.1189(3) 0.0268(12) Uani 1 1 d . . . . .
O2 O -0.2298(2) 0.7265(2) 0.2609(2) 0.0353(9) Uani 1 1 d . . . . .
C91 C 0.6160(5) 0.7920(4) 0.4274(4) 0.075(3) Uani 1 1 d . . . . .
H91A H 0.661547 0.785507 0.394761 0.113 Uiso 1 1 calc GR . . . .
H91B H 0.586683 0.748324 0.447234 0.113 Uiso 1 1 calc GR . . . .
H91C H 0.641549 0.803719 0.465370 0.113 Uiso 1 1 calc GR . . . .
C93 C 0.4350(4) 0.9135(3) 0.1331(3) 0.0387(14) Uani 1 1 d . . . . .
C12 C -0.3110(4) 0.8406(3) -0.1119(3) 0.0359(14) Uani 1 1 d . . . . .
H12 H -0.364177 0.819867 -0.109257 0.043 Uiso 1 1 calc R . . . .
C92 C 0.5977(4) 0.9209(4) 0.3541(4) 0.067(2) Uani 1 1 d . . . . .
H92A H 0.625764 0.932768 0.390987 0.101 Uiso 1 1 calc GR . . . .
H92B H 0.555619 0.959581 0.329723 0.101 Uiso 1 1 calc GR . . . .
H92C H 0.641318 0.913643 0.320438 0.101 Uiso 1 1 calc GR . . . .
O1 O -0.1506(2) 0.70684(18) 0.38715(19) 0.0281(8) Uani 1 1 d . . . . .
C46 C 0.1580(4) 0.5880(4) 0.5672(4) 0.0553(18) Uani 1 1 d . . . . .
H46A H 0.198313 0.613284 0.584440 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.129443 0.620497 0.524893 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.189734 0.548971 0.555943 0.083 Uiso 1 1 calc GR . . . .
O5 O -0.1527(2) 0.86225(19) 0.3113(2) 0.0372(9) Uani 1 1 d . . . . .
N8 N 0.3005(3) 0.6621(2) 0.3069(3) 0.0356(11) Uani 1 1 d . . . . .
O11 O -0.0098(2) 0.66421(18) 0.29082(19) 0.0304(9) Uani 1 1 d . . . . .
O13 O 0.4474(3) 0.6492(3) 0.1648(4) 0.0787(17) Uani 1 1 d . . . . .
C75 C -0.0205(5) 0.6388(4) 0.0456(4) 0.065(2) Uani 1 1 d . . . . .
H75 H -0.032724 0.638986 -0.000188 0.078 Uiso 1 1 calc R . . . .
C70 C 0.2231(5) 0.4263(4) 0.2894(4) 0.060(2) Uani 1 1 d . . . . .
H70A H 0.174346 0.415524 0.266193 0.090 Uiso 1 1 calc GR . . . .
H70B H 0.211771 0.473429 0.293278 0.090 Uiso 1 1 calc GR . . . .
H70C H 0.230372 0.391150 0.336453 0.090 Uiso 1 1 calc GR . . . .
O9 O 0.2784(3) 0.5794(2) 0.2096(2) 0.0428(10) Uani 1 1 d . . . . .
C36 C -0.0577(4) 0.7302(3) 0.6811(3) 0.0422(15) Uani 1 1 d . . . . .
H36 H -0.088534 0.767613 0.692669 0.051 Uiso 1 1 calc R . . . .
C90 C 0.4866(5) 0.8678(4) 0.4443(4) 0.070(2) Uani 1 1 d . . . . .
H90A H 0.454803 0.826044 0.467741 0.105 Uiso 1 1 calc GR . . . .
H90B H 0.445860 0.907925 0.420848 0.105 Uiso 1 1 calc GR . . . .
H90C H 0.519403 0.879003 0.479232 0.105 Uiso 1 1 calc GR . . . .
O15 O 0.5588(4) 0.5680(4) 0.2007(6) 0.168(4) Uani 1 1 d . U . . .
C19 C -0.3420(5) 0.9668(3) -0.2894(3) 0.0537(18) Uani 1 1 d . . . . .
H19A H -0.287562 0.989679 -0.296627 0.081 Uiso 1 1 calc GR . . . .
H19B H -0.382082 0.988002 -0.262253 0.081 Uiso 1 1 calc GR . . . .
H19C H -0.367313 0.973166 -0.335089 0.081 Uiso 1 1 calc GR . . . .
C57 C 0.2175(4) 0.7923(3) 0.0704(3) 0.0418(15) Uani 1 1 d . . . . .
H57A H 0.201298 0.800191 0.021215 0.050 Uiso 1 1 calc R . . . .
H57B H 0.265164 0.822323 0.069459 0.050 Uiso 1 1 calc R . . . .
O4 O -0.1719(2) 0.86566(19) 0.17449(19) 0.0316(9) Uani 1 1 d . . . . .
N4 N -0.1214(3) 0.8075(2) 0.4934(2) 0.0328(11) Uani 1 1 d . . . . .
C81 C 0.2522(3) 0.6021(3) 0.3533(3) 0.0374(14) Uani 1 1 d . . . . .
H81A H 0.267229 0.593294 0.402955 0.045 Uiso 1 1 calc R . . . .
H81B H 0.270597 0.558852 0.341952 0.045 Uiso 1 1 calc R . . . .
C24 C -0.0324(4) 0.9685(4) -0.2027(3) 0.0502(17) Uani 1 1 d . . . . .
H24A H -0.075049 1.006415 -0.227740 0.075 Uiso 1 1 calc GR . . . .
H24B H -0.027326 0.932148 -0.225291 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.023682 0.987810 -0.204145 0.075 Uiso 1 1 calc GR . . . .
C60 C 0.2652(7) 0.5716(5) 0.0288(6) 0.1128(18) Uani 1 1 d . U . . .
H60 H 0.256112 0.603329 -0.017639 0.135 Uiso 1 1 calc R . . . .
C94 C 0.4626(4) 0.8754(3) 0.0781(3) 0.0509(17) Uani 1 1 d . . . . .
H94A H 0.445842 0.906391 0.030808 0.076 Uiso 1 1 calc GR . . . .
H94B H 0.433829 0.831366 0.089797 0.076 Uiso 1 1 calc GR . . . .
H94C H 0.525315 0.864706 0.079549 0.076 Uiso 1 1 calc GR . . . .
C52 C 0.2464(4) 0.8544(3) 0.3641(3) 0.0398(15) Uani 1 1 d . . . . .
H52 H 0.300429 0.872626 0.365404 0.048 Uiso 1 1 calc R . . . .
C76 C 0.0403(5) 0.5885(4) 0.0865(4) 0.067(2) Uani 1 1 d . . . . .
H76 H 0.068218 0.553701 0.069252 0.081 Uiso 1 1 calc R . . . .
C27 C -0.2777(4) 1.0430(3) 0.0807(4) 0.0465(16) Uani 1 1 d . . . . .
H27 H -0.299842 1.068363 0.035242 0.056 Uiso 1 1 calc R . . . .
C54 C 0.1329(3) 0.8264(3) 0.2971(3) 0.0269(12) Uani 1 1 d . . . . .
C42 C 0.0797(6) 0.6849(5) 0.8318(4) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.095532 0.731991 0.802797 0.139 Uiso 1 1 calc GR . . . .
H42B H 0.121233 0.649026 0.823565 0.139 Uiso 1 1 calc GR . . . .
H42C H 0.080359 0.680720 0.881554 0.139 Uiso 1 1 calc GR . . . .
C53 C 0.2133(3) 0.8553(3) 0.2994(3) 0.0320(13) Uani 1 1 d . . . . .
H53 H 0.244686 0.875414 0.257121 0.038 Uiso 1 1 calc R . . . .
C4 C -0.3453(5) 0.5688(4) 0.4803(4) 0.0581(19) Uani 1 1 d . . . . .
H4 H -0.388798 0.537905 0.501838 0.070 Uiso 1 1 calc R . . . .
C13 C -0.2780(4) 0.8756(3) -0.1771(3) 0.0321(13) Uani 1 1 d . . . . .
N5 N 0.1622(3) 0.8154(2) 0.1805(2) 0.0314(11) Uani 1 1 d . . . . .
H5 H 0.216834 0.809461 0.192108 0.038 Uiso 1 1 calc R . . . .
C44 C -0.0764(6) 0.7325(4) 0.8258(4) 0.092(3) Uani 1 1 d . U . . .
H44A H -0.074086 0.728938 0.875404 0.138 Uiso 1 1 calc GR . . . .
H44B H -0.135099 0.725697 0.814524 0.138 Uiso 1 1 calc GR . . . .
H44C H -0.060467 0.779368 0.796062 0.138 Uiso 1 1 calc GR . . . .
C21 C -0.0621(4) 0.9349(3) -0.1243(3) 0.0338(13) Uani 1 1 d . . . . .
C2 C -0.2164(4) 0.6264(3) 0.4892(3) 0.0418(15) Uani 1 1 d . . . . .
H2 H -0.173324 0.633712 0.517709 0.050 Uiso 1 1 calc R . . . .
C45 C 0.0889(4) 0.5580(3) 0.6252(3) 0.0350(14) Uani 1 1 d . . . . .
C30 C -0.2096(3) 0.9667(3) 0.2163(3) 0.0305(13) Uani 1 1 d . . . . .
C14 C -0.1970(4) 0.9046(3) -0.1789(3) 0.0329(13) Uani 1 1 d . . . . .
H14 H -0.172579 0.927733 -0.223751 0.039 Uiso 1 1 calc R . . . .
C51 C 0.1988(4) 0.8262(3) 0.4262(3) 0.0469(16) Uani 1 1 d . . . . .
H51 H 0.220808 0.825592 0.469764 0.056 Uiso 1 1 calc R . . . .
C5 C -0.3443(4) 0.6023(3) 0.4078(3) 0.0433(15) Uani 1 1 d . . . . .
H5A H -0.387613 0.593955 0.380195 0.052 Uiso 1 1 calc R . . . .
N6 N 0.2480(3) 0.7160(2) 0.1050(3) 0.0425(12) Uani 1 1 d . . . . .
C26 C -0.2412(3) 0.9741(3) 0.0953(3) 0.0376(14) Uani 1 1 d . . . . .
H26 H -0.238883 0.953405 0.059223 0.045 Uiso 1 1 calc R . . . .
C33 C -0.1731(4) 0.8755(3) 0.4550(3) 0.0411(15) Uani 1 1 d . . . . .
H33A H -0.198257 0.897116 0.489376 0.049 Uiso 1 1 calc R . . . .
H33B H -0.221143 0.865224 0.429869 0.049 Uiso 1 1 calc R . . . .
C39 C 0.0370(3) 0.6198(3) 0.6439(3) 0.0306(13) Uani 1 1 d . . . . .
C41 C -0.0110(5) 0.6736(3) 0.8121(3) 0.056(2) Uani 1 1 d . . . . .
C78 C 0.0187(4) 0.6419(3) 0.1799(3) 0.0314(13) Uani 1 1 d . . . . .
C69 C 0.3064(5) 0.4244(3) 0.2454(4) 0.061(2) Uani 1 1 d . . . . .
C35 C -0.0598(4) 0.7305(3) 0.6102(3) 0.0338(13) Uani 1 1 d . . . . .
C16 C -0.1874(3) 0.8665(3) -0.0508(3) 0.0262(12) Uani 1 1 d . . . . .
C34 C -0.1097(4) 0.7915(3) 0.5609(3) 0.0359(14) Uani 1 1 d . . . . .
H34 H -0.137468 0.823826 0.581343 0.043 Uiso 1 1 calc R . . . .
C40 C -0.0130(3) 0.6743(3) 0.5899(3) 0.0263(12) Uani 1 1 d . . . . .
C77 C 0.0599(4) 0.5897(3) 0.1539(3) 0.0470(16) Uani 1 1 d . . . . .
H77 H 0.101139 0.555434 0.182106 0.056 Uiso 1 1 calc R . . . .
N1B N -0.3693(6) 0.7037(6) 0.2647(5) 0.038(2) Uani 0.5 1 d . . P A 1
H1B H -0.422(7) 0.674(6) 0.297(6) 0.046 Uiso 0.5 1 d R . P B 1
N11 N 0.1823(7) 0.8805(4) 0.6788(5) 0.131(4) Uani 1 1 d . U . . .
C49 C 0.0830(3) 0.8001(3) 0.3601(3) 0.0276(12) Uani 1 1 d . . . . .
C47 C 0.0259(4) 0.5147(3) 0.5995(3) 0.0478(16) Uani 1 1 d . . . . .
H47A H 0.058838 0.475390 0.589658 0.072 Uiso 1 1 calc GR . . . .
H47B H -0.002999 0.545639 0.556511 0.072 Uiso 1 1 calc GR . . . .
H47C H -0.017361 0.496228 0.636135 0.072 Uiso 1 1 calc GR . . . .
C58 C 0.2432(5) 0.6766(3) 0.0662(4) 0.0557(18) Uani 1 1 d . . . . .
H58 H 0.222613 0.700038 0.019811 0.067 Uiso 1 1 calc R . . . .
C22 C 0.0115(4) 0.8776(3) -0.0860(4) 0.0462(16) Uani 1 1 d . . . . .
H22A H 0.065602 0.900248 -0.088987 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.019159 0.841493 -0.108770 0.069 Uiso 1 1 calc GR . . . .
H22C H -0.004525 0.855535 -0.036531 0.069 Uiso 1 1 calc GR . . . .
C84 C 0.4529(3) 0.7712(3) 0.3553(3) 0.0397(15) Uani 1 1 d . . . . .
H84 H 0.455655 0.741531 0.403040 0.048 Uiso 1 1 calc R . . . .
N2 N -0.2875(3) 0.7778(3) 0.0831(3) 0.0404(12) Uani 1 1 d . . . . .
C38 C 0.0343(4) 0.6227(3) 0.7130(3) 0.0377(14) Uani 1 1 d . . . . .
H38 H 0.065598 0.585952 0.748187 0.045 Uiso 1 1 calc R . . . .
C56 C 0.1387(4) 0.8142(3) 0.1101(3) 0.0361(14) Uani 1 1 d . . . . .
H56A H 0.114100 0.861720 0.081512 0.043 Uiso 1 1 calc R . . . .
H56B H 0.093754 0.780590 0.115882 0.043 Uiso 1 1 calc R . . . .
C3 C -0.2814(4) 0.5810(4) 0.5213(4) 0.0571(19) Uani 1 1 d . . . . .
H3A H -0.281863 0.558532 0.570905 0.069 Uiso 1 1 calc R . . . .
C11 C -0.2685(3) 0.8338(3) -0.0467(3) 0.0303(13) Uani 1 1 d . . . . .
C89 C 0.5508(4) 0.8521(3) 0.3879(4) 0.0480(17) Uani 1 1 d . . . . .
C100 C 0.1708(6) 0.7733(5) 0.6354(5) 0.088(3) Uani 1 1 d . . . . .
H10A H 0.128275 0.786571 0.597582 0.132 Uiso 1 1 calc GR . . . .
H10B H 0.152075 0.732947 0.674439 0.132 Uiso 1 1 calc GR . . . .
H10C H 0.226917 0.760374 0.617581 0.132 Uiso 1 1 calc GR . . . .
C8B C -0.3781(7) 0.7508(7) 0.1878(6) 0.036(3) Uani 0.5 1 d . . P A 1
H8BA H -0.440412 0.759793 0.176949 0.043 Uiso 0.5 1 calc R . P A 1
H8BB H -0.356043 0.796842 0.183504 0.043 Uiso 0.5 1 calc R . P A 1
C37 C -0.0123(4) 0.6773(3) 0.7338(3) 0.0413(15) Uani 1 1 d . . . . .
C74 C -0.0637(4) 0.6890(3) 0.0711(3) 0.0474(17) Uani 1 1 d . . . . .
H74 H -0.106141 0.721615 0.042579 0.057 Uiso 1 1 calc R . . . .
C6 C -0.2799(3) 0.6489(3) 0.3741(3) 0.0316(13) Uani 1 1 d . . . . .
C99 C 0.1785(7) 0.8333(5) 0.6601(5) 0.089(3) Uani 1 1 d . . . . .
C32 C -0.1158(4) 0.9285(3) 0.4012(3) 0.0407(15) Uani 1 1 d . . . . .
H32A H -0.100490 0.964269 0.421588 0.049 Uiso 1 1 calc R . . . .
H32B H -0.061589 0.902665 0.393273 0.049 Uiso 1 1 calc R . . . .
C72 C 0.3242(6) 0.3455(4) 0.2467(5) 0.096(3) Uani 1 1 d . . . . .
H72A H 0.334670 0.314348 0.295228 0.144 Uiso 1 1 calc GR . . . .
H72B H 0.374952 0.341998 0.217552 0.144 Uiso 1 1 calc GR . . . .
H72C H 0.273924 0.331287 0.228310 0.144 Uiso 1 1 calc GR . . . .
C20 C -0.4121(4) 0.8503(4) -0.2352(4) 0.063(2) Uani 1 1 d . . . . .
H20A H -0.438333 0.856240 -0.280478 0.095 Uiso 1 1 calc GR . . . .
H20B H -0.451264 0.872424 -0.208195 0.095 Uiso 1 1 calc GR . . . .
H20C H -0.401560 0.799817 -0.208788 0.095 Uiso 1 1 calc GR . . . .
C95 C 0.3403(4) 0.9466(3) 0.1190(3) 0.0415(15) Uani 1 1 d . . . . .
H95A H 0.323055 0.969473 0.153864 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.301747 0.909384 0.122736 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.336499 0.981740 0.071723 0.062 Uiso 1 1 calc GR . . . .
C10 C -0.3109(4) 0.7923(3) 0.0178(3) 0.0406(15) Uani 1 1 d . . . . .
H10 H -0.362644 0.773208 0.011602 0.049 Uiso 1 1 calc R . . . .
C59 C 0.2660(5) 0.5991(3) 0.0848(4) 0.0572(19) Uani 1 1 d . . . . .
C87 C 0.4432(3) 0.8609(3) 0.2102(3) 0.0358(14) Uani 1 1 d . . . . .
O14 O 0.4826(4) 0.5980(4) 0.2812(5) 0.116(2) Uani 1 1 d . . . . .
C31 C -0.1729(3) 0.9286(3) 0.2887(3) 0.0325(13) Uani 1 1 d . . . . .
C71 C 0.3857(5) 0.4406(4) 0.2821(5) 0.073(2) Uani 1 1 d . . . . .
H71A H 0.375496 0.487659 0.286244 0.110 Uiso 1 1 calc GR . . . .
H71B H 0.437936 0.438923 0.253838 0.110 Uiso 1 1 calc GR . . . .
H71C H 0.393092 0.405186 0.329027 0.110 Uiso 1 1 calc GR . . . .
C83 C 0.4020(3) 0.7529(3) 0.3065(3) 0.0363(14) Uani 1 1 d . . . . .
C62 C 0.2938(7) 0.4552(5) 0.1099(6) 0.1123(18) Uani 1 1 d . U . . .
H62 H 0.305236 0.406044 0.118565 0.135 Uiso 1 1 calc R . . . .
C86 C 0.4927(3) 0.8745(3) 0.2612(3) 0.0390(15) Uani 1 1 d . . . . .
H86 H 0.524609 0.915199 0.245915 0.047 Uiso 1 1 calc R . . . .
C55 C 0.1025(3) 0.8254(3) 0.2270(3) 0.0256(12) Uani 1 1 d . . . . .
N9 N 0.4922(6) 0.6082(5) 0.2134(6) 0.091(2) Uani 1 1 d . U . . .
C1 C -0.2134(3) 0.6618(3) 0.4152(3) 0.0281(12) Uani 1 1 d . . . . .
C79 C 0.0435(4) 0.6417(3) 0.2516(3) 0.0281(12) Uani 1 1 d . . . . .
C61 C 0.2776(8) 0.4982(5) 0.0399(6) 0.1130(18) Uani 1 1 d . U . . .
C43 C -0.0427(6) 0.6022(4) 0.8596(4) 0.083(3) Uani 1 1 d . . . . .
H43A H -0.002037 0.563611 0.856231 0.124 Uiso 1 1 calc GR . . . .
H43B H -0.099819 0.596486 0.844108 0.124 Uiso 1 1 calc GR . . . .
H43C H -0.046374 0.601366 0.908425 0.124 Uiso 1 1 calc GR . . . .
C85 C 0.4985(3) 0.8323(3) 0.3332(3) 0.0393(15) Uani 1 1 d . . . . .
C73 C -0.0459(4) 0.6927(3) 0.1388(3) 0.0325(13) Uani 1 1 d . . . . .
C88 C 0.3963(3) 0.7965(3) 0.2333(3) 0.0328(13) Uani 1 1 d . . . . .
C25 C -0.2071(3) 0.9335(3) 0.1633(3) 0.0305(13) Uani 1 1 d . . . . .
C9 C -0.3402(5) 0.7291(5) 0.1397(4) 0.078(3) Uani 1 1 d . . . . .
H9AA H -0.385493 0.713569 0.116085 0.094 Uiso 0.5 1 calc R . P A 1
H9AB H -0.302019 0.686648 0.163865 0.094 Uiso 0.5 1 calc R . P A 1
H9BC H -0.363060 0.754761 0.171476 0.094 Uiso 0.5 1 calc R . P A 2
H9BD H -0.390327 0.718136 0.117287 0.094 Uiso 0.5 1 calc R . P A 2
C7 C -0.2816(4) 0.6835(4) 0.2961(3) 0.0495(18) Uani 1 1 d . . . . .
C63 C 0.2945(5) 0.4782(3) 0.1679(4) 0.0582(19) Uani 1 1 d . . . . .
N1A N -0.3130(6) 0.6436(5) 0.2577(5) 0.034(2) Uani 0.5 1 d . . P A 2
H1A H -0.339996 0.605491 0.279248 0.041 Uiso 0.5 1 calc R . P A 2
C82 C 0.3492(4) 0.6922(3) 0.3387(3) 0.0403(15) Uani 1 1 d . . . . .
H82 H 0.350611 0.672598 0.388576 0.048 Uiso 1 1 calc R . . . .
C64 C 0.2808(4) 0.5539(3) 0.1564(4) 0.0498(17) Uani 1 1 d . . . . .
C8A C -0.2991(7) 0.6675(6) 0.1791(6) 0.033(3) Uani 0.5 1 d . . P A 2
H8AA H -0.236381 0.671201 0.169813 0.040 Uiso 0.5 1 calc R . P A 2
H8AB H -0.316441 0.629903 0.162078 0.040 Uiso 0.5 1 calc R . P A 2
C65 C 0.2678(8) 0.4673(6) -0.0226(6) 0.1208(18) Uani 1 1 d . U . . .
C66 C 0.1636(7) 0.4907(5) -0.0545(6) 0.1220(18) Uani 1 1 d . U . . .
H66A H 0.150840 0.462255 -0.083380 0.183 Uiso 1 1 calc GR . . . .
H66B H 0.158432 0.540889 -0.083093 0.183 Uiso 1 1 calc GR . . . .
H66C H 0.122744 0.482220 -0.014918 0.183 Uiso 1 1 calc GR . . . .
C98 C 0.4044(9) 0.9022(8) 0.6033(8) 0.191(7) Uani 1 1 d . . . . .
H98A H 0.460077 0.922536 0.600586 0.286 Uiso 1 1 calc GR . . . .
H98B H 0.413633 0.855175 0.598823 0.286 Uiso 1 1 calc GR . . . .
H98C H 0.376549 0.898365 0.648626 0.286 Uiso 1 1 calc GR . . . .
N10 N 0.3099(10) 0.9915(8) 0.4975(8) 0.219(6) Uani 1 1 d . U . . .
C97 C 0.3495(11) 0.9475(9) 0.5467(9) 0.156(5) Uani 1 1 d . U . . .
C68 C 0.3214(8) 0.5096(5) -0.0865(6) 0.1217(18) Uani 1 1 d . U . . .
H68A H 0.382826 0.501673 -0.074499 0.183 Uiso 1 1 calc GR . . . .
H68B H 0.303569 0.560063 -0.099084 0.183 Uiso 1 1 calc GR . . . .
H68C H 0.311984 0.493896 -0.126511 0.183 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
Gd1 Zn1 3.3259(7) . ?
Gd1 Zn2 3.3326(6) . ?
Gd1 O8 2.314(4) . ?
Gd1 O7 2.419(3) . ?
Gd1 O10 2.376(3) . ?
Gd1 O2 2.310(3) . ?
Gd1 O1 2.399(4) . ?
Gd1 O5 2.312(3) . ?
Gd1 O11 2.314(3) . ?
Gd1 O4 2.402(3) . ?
Zn1 O6 1.905(3) . ?
Zn1 O7 1.951(4) . ?
Zn1 O1 1.967(3) . ?
Zn1 N4 1.989(4) . ?
Zn2 O3 1.907(4) . ?
Zn2 O10 1.978(3) . ?
Zn2 O4 1.969(3) . ?
Zn2 N2 1.988(4) . ?
Zn3 O12 2.031(4) . ?
Zn3 N8 2.078(5) . ?
Zn3 O13 2.104(5) . ?
Zn3 O9 2.047(4) . ?
Zn3 N6 2.073(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C65 1.413(12) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C96 C93 1.532(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(8) . ?
C29 C30 1.387(7) . ?
N3 H3 0.8600 . ?
N3 C32 1.462(7) . ?
N3 C31 1.328(7) . ?
O6 C40 1.303(6) . ?
O3 C16 1.317(6) . ?
O8 C55 1.250(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C21 1.535(7) . ?
O12 C88 1.320(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.533(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.370(8) . ?
C50 C49 1.401(7) . ?
O7 C49 1.341(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.374(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 N7 1.464(6) . ?
C80 C81 1.503(7) . ?
O10 C73 1.320(6) . ?
C17 C19 1.530(8) . ?
C17 C13 1.540(7) . ?
C17 C20 1.538(9) . ?
N7 H7 0.8600 . ?
N7 C79 1.325(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C45 1.536(8) . ?
C15 C21 1.533(7) . ?
C15 C14 1.385(7) . ?
C15 C16 1.412(7) . ?
O2 C7 1.224(7) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C91 C89 1.496(8) . ?
C93 C94 1.545(8) . ?
C93 C95 1.529(7) . ?
C93 C87 1.532(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(8) . ?
C12 C11 1.423(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C89 1.522(9) . ?
O1 C1 1.336(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C45 1.528(8) . ?
O5 C31 1.250(6) . ?
N8 C81 1.468(7) . ?
N8 C82 1.287(7) . ?
O11 C79 1.257(6) . ?
O13 N9 1.216(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.363(9) . ?
C75 C74 1.366(8) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C69 1.518(10) . ?
O9 C64 1.309(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.401(7) . ?
C36 C37 1.363(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90 C89 1.548(9) . ?
O15 N9 1.304(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 N6 1.472(7) . ?
C57 C56 1.521(8) . ?
O4 C25 1.349(6) . ?
N4 C33 1.477(7) . ?
N4 C34 1.280(7) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C21 1.534(8) . ?
C60 H60 0.9300 . ?
C60 C59 1.387(10) . ?
C60 C61 1.387(12) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.384(7) . ?
C52 C51 1.375(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.366(7) . ?
C54 C53 1.402(7) . ?
C54 C49 1.400(7) . ?
C54 C55 1.484(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.502(10) . ?
C53 H53 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.362(8) . ?
C4 C3 1.375(8) . ?
C13 C14 1.396(7) . ?
N5 H5 0.8600 . ?
N5 C56 1.457(6) . ?
N5 C55 1.319(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C41 1.556(9) . ?
C21 C22 1.544(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(8) . ?
C2 C1 1.395(8) . ?
C45 C39 1.538(7) . ?
C45 C47 1.539(7) . ?
C30 C31 1.479(7) . ?
C30 C25 1.409(7) . ?
C14 H14 0.9300 . ?
C51 H51 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.394(8) . ?
N6 C58 1.271(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.408(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.524(8) . ?
C39 C40 1.425(7) . ?
C39 C38 1.386(7) . ?
C41 C37 1.526(8) . ?
C41 C43 1.514(10) . ?
C78 C77 1.394(8) . ?
C78 C79 1.479(7) . ?
C78 C73 1.407(7) . ?
C69 C72 1.549(9) . ?
C69 C71 1.539(9) . ?
C69 C63 1.551(10) . ?
C35 C34 1.445(7) . ?
C35 C40 1.430(7) . ?
C16 C11 1.428(7) . ?
C34 H34 0.9300 . ?
C77 H77 0.9300 . ?
N1B H1B 1.08(12) . ?
N1B C8B 1.496(15) . ?
N1B C7 1.460(11) . ?
N11 C99 1.118(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.461(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C84 H84 0.9300 . ?
C84 C83 1.412(8) . ?
C84 C85 1.374(8) . ?
N2 C10 1.282(7) . ?
N2 C9 1.470(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.408(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C3 H3A 0.9300 . ?
C11 C10 1.429(8) . ?
C89 C85 1.535(8) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 C99 1.439(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9 1.271(13) . ?
C74 H74 0.9300 . ?
C74 C73 1.403(7) . ?
C6 C1 1.411(7) . ?
C6 C7 1.463(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C10 H10 0.9300 . ?
C59 C64 1.412(9) . ?
C87 C86 1.387(8) . ?
C87 C88 1.440(7) . ?
O14 N9 1.292(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C83 C88 1.416(8) . ?
C83 C82 1.449(8) . ?
C62 H62 0.9300 . ?
C62 C61 1.379(13) . ?
C62 C63 1.366(11) . ?
C86 H86 0.9300 . ?
C86 C85 1.389(8) . ?
C61 C65 1.566(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C8A 1.323(12) . ?
C7 N1A 1.384(10) . ?
C63 C64 1.432(8) . ?
N1A H1A 0.8600 . ?
N1A C8A 1.478(13) . ?
C82 H82 0.9300 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C65 C66 1.697(15) . ?
C65 C68 1.513(14) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C98 C97 1.422(17) . ?
N10 C97 1.206(17) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Gd1 Zn2 164.403(17) . . ?
O8 Gd1 Zn1 106.50(8) . . ?
O8 Gd1 Zn2 84.82(8) . . ?
O8 Gd1 O7 71.76(12) . . ?
O8 Gd1 O10 77.92(12) . . ?
O8 Gd1 O1 141.43(11) . . ?
O8 Gd1 O11 88.60(13) . . ?
O8 Gd1 O4 80.30(12) . . ?
O7 Gd1 Zn1 35.46(8) . . ?
O7 Gd1 Zn2 156.29(9) . . ?
O10 Gd1 Zn1 155.72(8) . . ?
O10 Gd1 Zn2 35.84(8) . . ?
O10 Gd1 O7 136.30(11) . . ?
O10 Gd1 O1 131.85(12) . . ?
O10 Gd1 O4 69.93(12) . . ?
O2 Gd1 Zn1 104.98(9) . . ?
O2 Gd1 Zn2 63.72(9) . . ?
O2 Gd1 O8 148.39(13) . . ?
O2 Gd1 O7 139.83(13) . . ?
O2 Gd1 O10 74.62(12) . . ?
O2 Gd1 O1 70.13(12) . . ?
O2 Gd1 O5 96.80(13) . . ?
O2 Gd1 O11 97.37(13) . . ?
O2 Gd1 O4 75.82(12) . . ?
O1 Gd1 Zn1 35.77(8) . . ?
O1 Gd1 Zn2 133.74(8) . . ?
O1 Gd1 O7 69.70(11) . . ?
O1 Gd1 O4 128.47(12) . . ?
O5 Gd1 Zn1 64.21(9) . . ?
O5 Gd1 Zn2 105.02(9) . . ?
O5 Gd1 O8 94.20(13) . . ?
O5 Gd1 O7 73.94(12) . . ?
O5 Gd1 O10 140.00(12) . . ?
O5 Gd1 O1 76.76(12) . . ?
O5 Gd1 O11 147.87(12) . . ?
O5 Gd1 O4 70.10(12) . . ?
O11 Gd1 Zn1 84.29(9) . . ?
O11 Gd1 Zn2 107.11(9) . . ?
O11 Gd1 O7 76.64(11) . . ?
O11 Gd1 O10 71.83(12) . . ?
O11 Gd1 O1 81.21(12) . . ?
O11 Gd1 O4 141.60(12) . . ?
O4 Gd1 Zn1 134.10(9) . . ?
O4 Gd1 Zn2 35.72(8) . . ?
O4 Gd1 O7 132.06(11) . . ?
O6 Zn1 Gd1 139.89(10) . . ?
O6 Zn1 O7 114.17(15) . . ?
O6 Zn1 O1 118.77(15) . . ?
O6 Zn1 N4 97.04(16) . . ?
O7 Zn1 Gd1 45.98(9) . . ?
O7 Zn1 O1 89.26(14) . . ?
O7 Zn1 N4 120.94(17) . . ?
O1 Zn1 Gd1 45.46(10) . . ?
O1 Zn1 N4 118.56(16) . . ?
N4 Zn1 Gd1 123.04(13) . . ?
O3 Zn2 Gd1 139.68(10) . . ?
O3 Zn2 O10 115.62(15) . . ?
O3 Zn2 O4 117.60(15) . . ?
O3 Zn2 N2 96.35(17) . . ?
O10 Zn2 Gd1 44.69(10) . . ?
O10 Zn2 N2 117.30(17) . . ?
O4 Zn2 Gd1 45.42(10) . . ?
O4 Zn2 O10 87.84(14) . . ?
O4 Zn2 N2 123.98(18) . . ?
N2 Zn2 Gd1 123.70(14) . . ?
O12 Zn3 N8 86.16(16) . . ?
O12 Zn3 O13 96.28(17) . . ?
O12 Zn3 O9 171.60(15) . . ?
O12 Zn3 N6 90.43(16) . . ?
N8 Zn3 O13 118.3(2) . . ?
O9 Zn3 N8 91.38(18) . . ?
O9 Zn3 O13 91.96(17) . . ?
O9 Zn3 N6 85.91(17) . . ?
N6 Zn3 N8 137.14(18) . . ?
N6 Zn3 O13 104.5(2) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C32 N3 H3 120.0 . . ?
C31 N3 H3 120.0 . . ?
C31 N3 C32 120.0(5) . . ?
C40 O6 Zn1 126.6(3) . . ?
C16 O3 Zn2 127.4(3) . . ?
C55 O8 Gd1 132.2(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C88 O12 Zn3 123.3(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C51 C50 H50 119.2 . . ?
C51 C50 C49 121.7(6) . . ?
C49 C50 H50 119.2 . . ?
Zn1 O7 Gd1 98.56(13) . . ?
C49 O7 Gd1 136.2(3) . . ?
C49 O7 Zn1 124.2(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.6(6) . . ?
C27 C28 H28 120.7 . . ?
H80A C80 H80B 107.9 . . ?
N7 C80 H80A 109.2 . . ?
N7 C80 H80B 109.2 . . ?
N7 C80 C81 112.2(5) . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
Zn2 O10 Gd1 99.47(14) . . ?
C73 O10 Gd1 137.2(3) . . ?
C73 O10 Zn2 123.1(3) . . ?
C18 C17 C13 110.0(5) . . ?
C18 C17 C20 107.9(5) . . ?
C19 C17 C18 108.7(5) . . ?
C19 C17 C13 109.7(5) . . ?
C19 C17 C20 109.1(5) . . ?
C20 C17 C13 111.4(5) . . ?
C80 N7 H7 119.0 . . ?
C79 N7 C80 122.0(5) . . ?
C79 N7 H7 119.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C14 C15 C21 122.4(5) . . ?
C14 C15 C16 117.8(5) . . ?
C16 C15 C21 119.8(4) . . ?
C7 O2 Gd1 141.8(4) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
C96 C93 C94 107.1(5) . . ?
C96 C93 C87 111.9(5) . . ?
C95 C93 C96 106.8(5) . . ?
C95 C93 C94 109.8(5) . . ?
C95 C93 C87 110.0(5) . . ?
C87 C93 C94 111.2(5) . . ?
C13 C12 H12 118.4 . . ?
C13 C12 C11 123.2(5) . . ?
C11 C12 H12 118.4 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
Zn1 O1 Gd1 98.77(14) . . ?
C1 O1 Gd1 136.8(3) . . ?
C1 O1 Zn1 124.4(3) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C31 O5 Gd1 139.9(4) . . ?
C81 N8 Zn3 122.0(4) . . ?
C82 N8 Zn3 119.1(4) . . ?
C82 N8 C81 116.4(5) . . ?
C79 O11 Gd1 132.1(3) . . ?
N9 O13 Zn3 113.5(6) . . ?
C76 C75 H75 119.5 . . ?
C76 C75 C74 121.0(6) . . ?
C74 C75 H75 119.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C64 O9 Zn3 122.0(4) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C37 C36 C35 122.6(5) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H57A C57 H57B 108.0 . . ?
N6 C57 H57A 109.3 . . ?
N6 C57 H57B 109.3 . . ?
N6 C57 C56 111.4(5) . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
Zn2 O4 Gd1 98.86(14) . . ?
C25 O4 Gd1 137.3(3) . . ?
C25 O4 Zn2 123.8(3) . . ?
C33 N4 Zn1 122.1(3) . . ?
C34 N4 Zn1 119.4(4) . . ?
C34 N4 C33 118.5(5) . . ?
C80 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
N8 C81 C80 112.6(4) . . ?
N8 C81 H81A 109.1 . . ?
N8 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.2(10) . . ?
C61 C60 H60 118.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(5) . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.2(6) . . ?
C77 C76 H76 120.4 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C53 C54 C55 118.5(5) . . ?
C49 C54 C53 119.8(5) . . ?
C49 C54 C55 121.7(5) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C52 C53 C54 120.6(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C12 C13 C17 124.2(5) . . ?
C12 C13 C14 116.7(5) . . ?
C14 C13 C17 119.1(5) . . ?
C56 N5 H5 118.8 . . ?
C55 N5 H5 118.8 . . ?
C55 N5 C56 122.4(5) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C23 C21 C22 110.0(5) . . ?
C15 C21 C23 109.8(5) . . ?
C15 C21 C24 111.6(4) . . ?
C15 C21 C22 111.2(4) . . ?
C24 C21 C23 107.2(5) . . ?
C24 C21 C22 107.0(5) . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(6) . . ?
C1 C2 H2 119.0 . . ?
C48 C45 C39 111.7(5) . . ?
C48 C45 C47 106.7(5) . . ?
C46 C45 C48 107.7(5) . . ?
C46 C45 C39 110.3(5) . . ?
C46 C45 C47 110.0(5) . . ?
C39 C45 C47 110.3(4) . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 C25 118.5(5) . . ?
C25 C30 C31 121.4(5) . . ?
C15 C14 C13 124.7(5) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.5(6) . . ?
C6 C5 H5A 119.2 . . ?
C57 N6 Zn3 123.7(4) . . ?
C58 N6 Zn3 119.7(4) . . ?
C58 N6 C57 114.9(5) . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.7(6) . . ?
C25 C26 H26 119.1 . . ?
N4 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
N4 C33 C32 111.2(5) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C40 C39 C45 119.9(5) . . ?
C38 C39 C45 121.8(5) . . ?
C38 C39 C40 118.2(5) . . ?
C42 C41 C44 108.1(6) . . ?
C42 C41 C37 110.1(6) . . ?
C42 C41 C43 112.2(6) . . ?
C37 C41 C44 111.4(5) . . ?
C43 C41 C44 105.6(7) . . ?
C43 C41 C37 109.3(5) . . ?
C77 C78 C79 118.5(5) . . ?
C77 C78 C73 120.3(5) . . ?
C73 C78 C79 121.2(5) . . ?
C70 C69 C72 106.3(7) . . ?
C70 C69 C71 110.4(6) . . ?
C70 C69 C63 110.3(6) . . ?
C72 C69 C63 112.1(7) . . ?
C71 C69 C72 106.2(6) . . ?
C71 C69 C63 111.3(6) . . ?
C36 C35 C34 115.3(5) . . ?
C36 C35 C40 120.6(5) . . ?
C40 C35 C34 124.1(5) . . ?
O3 C16 C15 119.6(4) . . ?
O3 C16 C11 121.4(5) . . ?
C15 C16 C11 119.0(5) . . ?
N4 C34 C35 129.6(5) . . ?
N4 C34 H34 115.2 . . ?
C35 C34 H34 115.2 . . ?
O6 C40 C39 119.3(4) . . ?
O6 C40 C35 123.1(5) . . ?
C39 C40 C35 117.5(5) . . ?
C76 C77 C78 120.8(6) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C8B N1B H1B 125(6) . . ?
C7 N1B H1B 115(6) . . ?
C7 N1B C8B 119.1(8) . . ?
O7 C49 C50 120.6(5) . . ?
O7 C49 C54 121.5(5) . . ?
C54 C49 C50 117.8(5) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C58 H58 115.7 . . ?
N6 C58 C59 128.5(7) . . ?
C59 C58 H58 115.7 . . ?
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 . . ?
C83 C84 H84 119.5 . . ?
C85 C84 H84 119.5 . . ?
C85 C84 C83 121.0(6) . . ?
C10 N2 Zn2 120.1(4) . . ?
C10 N2 C9 117.7(5) . . ?
C9 N2 Zn2 122.0(4) . . ?
C39 C38 H38 117.6 . . ?
C39 C38 C37 124.7(5) . . ?
C37 C38 H38 117.6 . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
N5 C56 C57 112.3(5) . . ?
N5 C56 H56A 109.1 . . ?
N5 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C12 C11 C16 118.4(5) . . ?
C12 C11 C10 115.9(5) . . ?
C16 C11 C10 125.7(5) . . ?
C91 C89 C92 109.6(5) . . ?
C91 C89 C90 107.5(6) . . ?
C91 C89 C85 112.0(5) . . ?
C92 C89 C90 105.4(6) . . ?
C92 C89 C85 112.8(6) . . ?
C85 C89 C90 109.3(5) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
N1B C8B H8BA 107.6 . . ?
N1B C8B H8BB 107.6 . . ?
H8BA C8B H8BB 107.1 . . ?
C9 C8B N1B 118.8(10) . . ?
C9 C8B H8BA 107.6 . . ?
C9 C8B H8BB 107.6 . . ?
C36 C37 C41 124.2(5) . . ?
C36 C37 C38 116.3(5) . . ?
C38 C37 C41 119.5(5) . . ?
C75 C74 H74 119.0 . . ?
C75 C74 C73 122.0(6) . . ?
C73 C74 H74 119.0 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C7 119.4(5) . . ?
C1 C6 C7 120.6(5) . . ?
N11 C99 C100 178.2(11) . . ?
N3 C32 C33 113.2(5) . . ?
N3 C32 H32A 108.9 . . ?
N3 C32 H32B 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N2 C10 C11 128.9(5) . . ?
N2 C10 H10 115.5 . . ?
C11 C10 H10 115.5 . . ?
C60 C59 C58 116.1(7) . . ?
C60 C59 C64 121.6(7) . . ?
C64 C59 C58 122.1(6) . . ?
C86 C87 C93 121.9(5) . . ?
C86 C87 C88 117.3(5) . . ?
C88 C87 C93 120.8(5) . . ?
N3 C31 C30 120.1(5) . . ?
O5 C31 N3 117.0(5) . . ?
O5 C31 C30 122.8(5) . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C84 C83 C88 121.3(5) . . ?
C84 C83 C82 115.0(5) . . ?
C88 C83 C82 123.3(5) . . ?
C61 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C63 C62 C61 126.0(9) . . ?
C87 C86 H86 117.3 . . ?
C87 C86 C85 125.4(5) . . ?
C85 C86 H86 117.3 . . ?
O8 C55 C54 121.8(5) . . ?
O8 C55 N5 119.7(5) . . ?
N5 C55 C54 118.4(4) . . ?
O13 N9 O15 121.2(10) . . ?
O13 N9 O14 127.1(9) . . ?
O14 N9 O15 111.7(10) . . ?
O1 C1 C2 119.4(5) . . ?
O1 C1 C6 123.6(5) . . ?
C2 C1 C6 116.9(5) . . ?
N7 C79 C78 118.9(5) . . ?
O11 C79 N7 119.1(5) . . ?
O11 C79 C78 121.9(5) . . ?
C60 C61 C65 121.6(10) . . ?
C62 C61 C60 115.1(9) . . ?
C62 C61 C65 123.2(9) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C84 C85 C89 119.8(5) . . ?
C84 C85 C86 117.2(5) . . ?
C86 C85 C89 123.0(5) . . ?
O10 C73 C78 122.3(5) . . ?
O10 C73 C74 120.9(5) . . ?
C74 C73 C78 116.8(5) . . ?
O12 C88 C87 121.2(5) . . ?
O12 C88 C83 120.9(5) . . ?
C83 C88 C87 117.8(5) . . ?
O4 C25 C30 123.0(5) . . ?
O4 C25 C26 119.1(5) . . ?
C26 C25 C30 117.9(5) . . ?
N2 C9 H9AA 107.3 . . ?
N2 C9 H9AB 107.3 . . ?
N2 C9 H9BC 108.2 . . ?
N2 C9 H9BD 108.2 . . ?
C8B C9 N2 120.1(10) . . ?
C8B C9 H9AA 107.3 . . ?
C8B C9 H9AB 107.3 . . ?
H9AA C9 H9AB 106.9 . . ?
H9BC C9 H9BD 107.4 . . ?
C8A C9 N2 116.3(8) . . ?
C8A C9 H9BC 108.2 . . ?
C8A C9 H9BD 108.2 . . ?
O2 C7 N1B 109.8(7) . . ?
O2 C7 C6 125.2(5) . . ?
O2 C7 N1A 112.3(6) . . ?
N1B C7 C6 115.3(6) . . ?
N1A C7 C6 115.7(6) . . ?
C62 C63 C69 121.7(7) . . ?
C62 C63 C64 118.7(8) . . ?
C64 C63 C69 119.6(6) . . ?
C7 N1A H1A 120.6 . . ?
C7 N1A C8A 118.7(8) . . ?
C8A N1A H1A 120.6 . . ?
N8 C82 C83 128.0(6) . . ?
N8 C82 H82 116.0 . . ?
C83 C82 H82 116.0 . . ?
O9 C64 C59 121.8(5) . . ?
O9 C64 C63 121.8(6) . . ?
C59 C64 C63 116.3(6) . . ?
C9 C8A N1A 118.2(10) . . ?
C9 C8A H8AA 107.8 . . ?
C9 C8A H8AB 107.8 . . ?
N1A C8A H8AA 107.8 . . ?
N1A C8A H8AB 107.8 . . ?
H8AA C8A H8AB 107.1 . . ?
C67 C65 C61 116.3(10) . . ?
C67 C65 C66 98.2(9) . . ?
C67 C65 C68 121.4(9) . . ?
C61 C65 C66 107.9(8) . . ?
C68 C65 C61 108.7(9) . . ?
C68 C65 C66 101.5(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
N10 C97 C98 173(2) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O8 C55 C54 -54.4(6) . . . . ?
Gd1 O8 C55 N5 124.4(5) . . . . ?
Gd1 O7 C49 C50 171.8(4) . . . . ?
Gd1 O7 C49 C54 -11.4(7) . . . . ?
Gd1 O10 C73 C78 -7.9(8) . . . . ?
Gd1 O10 C73 C74 173.4(4) . . . . ?
Gd1 O2 C7 N1B 157.3(5) . . . . ?
Gd1 O2 C7 C6 13.1(12) . . . . ?
Gd1 O2 C7 N1A -136.7(6) . . . . ?
Gd1 O1 C1 C2 170.5(4) . . . . ?
Gd1 O1 C1 C6 -11.5(7) . . . . ?
Gd1 O5 C31 N3 -144.8(4) . . . . ?
Gd1 O5 C31 C30 34.1(8) . . . . ?
Gd1 O11 C79 N7 126.1(4) . . . . ?
Gd1 O11 C79 C78 -52.1(7) . . . . ?
Gd1 O4 C25 C30 -3.0(8) . . . . ?
Gd1 O4 C25 C26 175.5(4) . . . . ?
Zn1 O6 C40 C39 -176.3(4) . . . . ?
Zn1 O6 C40 C35 4.1(7) . . . . ?
Zn1 O7 C49 C50 6.4(6) . . . . ?
Zn1 O7 C49 C54 -176.8(4) . . . . ?
Zn1 O1 C1 C2 -10.3(7) . . . . ?
Zn1 O1 C1 C6 167.7(4) . . . . ?
Zn1 N4 C33 C32 -66.9(6) . . . . ?
Zn1 N4 C34 C35 3.4(9) . . . . ?
Zn2 O3 C16 C15 -174.6(3) . . . . ?
Zn2 O3 C16 C11 5.4(7) . . . . ?
Zn2 O10 C73 C78 -180.0(4) . . . . ?
Zn2 O10 C73 C74 1.3(7) . . . . ?
Zn2 O4 C25 C30 173.7(4) . . . . ?
Zn2 O4 C25 C26 -7.9(7) . . . . ?
Zn2 N2 C10 C11 -0.3(9) . . . . ?
Zn2 N2 C9 C8B 64.5(10) . . . . ?
Zn2 N2 C9 C8A -58.1(10) . . . . ?
Zn3 O12 C88 C87 151.9(4) . . . . ?
Zn3 O12 C88 C83 -32.2(7) . . . . ?
Zn3 N8 C81 C80 -79.1(5) . . . . ?
Zn3 N8 C82 C83 19.1(8) . . . . ?
Zn3 O13 N9 O15 158.8(6) . . . . ?
Zn3 O13 N9 O14 -21.3(11) . . . . ?
Zn3 O9 C64 C59 -35.1(8) . . . . ?
Zn3 O9 C64 C63 148.0(5) . . . . ?
Zn3 N6 C58 C59 15.7(10) . . . . ?
C96 C93 C87 C86 5.4(8) . . . . ?
C96 C93 C87 C88 -177.2(5) . . . . ?
C29 C28 C27 C26 0.8(10) . . . . ?
C29 C30 C31 N3 -14.7(8) . . . . ?
C29 C30 C31 O5 166.4(5) . . . . ?
C29 C30 C25 O4 -179.6(5) . . . . ?
C29 C30 C25 C26 2.0(8) . . . . ?
O3 C16 C11 C12 177.2(5) . . . . ?
O3 C16 C11 C10 -4.6(8) . . . . ?
C18 C17 C13 C12 -120.7(6) . . . . ?
C18 C17 C13 C14 60.2(7) . . . . ?
C28 C29 C30 C31 179.2(6) . . . . ?
C28 C29 C30 C25 -1.1(9) . . . . ?
C28 C27 C26 C25 0.1(9) . . . . ?
C80 N7 C79 O11 2.3(7) . . . . ?
C80 N7 C79 C78 -179.4(5) . . . . ?
C17 C13 C14 C15 177.3(5) . . . . ?
N7 C80 C81 N8 67.9(6) . . . . ?
C48 C45 C39 C40 -179.2(5) . . . . ?
C48 C45 C39 C38 -1.8(8) . . . . ?
C15 C16 C11 C12 -2.8(7) . . . . ?
C15 C16 C11 C10 175.4(5) . . . . ?
O2 C7 N1A C8A -14.1(11) . . . . ?
C91 C89 C85 C84 55.4(8) . . . . ?
C91 C89 C85 C86 -126.2(7) . . . . ?
C93 C87 C86 C85 175.2(6) . . . . ?
C93 C87 C88 O12 0.3(8) . . . . ?
C93 C87 C88 C83 -175.7(5) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C12 C11 C10 N2 -179.8(6) . . . . ?
C92 C89 C85 C84 179.5(6) . . . . ?
C92 C89 C85 C86 -2.0(9) . . . . ?
C46 C45 C39 C40 61.1(7) . . . . ?
C46 C45 C39 C38 -121.5(6) . . . . ?
C75 C76 C77 C78 -0.3(12) . . . . ?
C75 C74 C73 O10 178.5(6) . . . . ?
C75 C74 C73 C78 -0.3(10) . . . . ?
C70 C69 C63 C62 -113.8(9) . . . . ?
C70 C69 C63 C64 64.1(8) . . . . ?
C36 C35 C34 N4 177.8(6) . . . . ?
C36 C35 C40 O6 178.0(5) . . . . ?
C36 C35 C40 C39 -1.6(8) . . . . ?
C90 C89 C85 C84 -63.6(8) . . . . ?
C90 C89 C85 C86 114.8(7) . . . . ?
C19 C17 C13 C12 119.8(6) . . . . ?
C19 C17 C13 C14 -59.4(7) . . . . ?
C57 N6 C58 C59 -178.4(6) . . . . ?
N4 C33 C32 N3 137.1(5) . . . . ?
C81 C80 N7 C79 -169.5(4) . . . . ?
C81 N8 C82 C83 -178.6(5) . . . . ?
C60 C59 C64 O9 -177.4(8) . . . . ?
C60 C59 C64 C63 -0.4(11) . . . . ?
C60 C61 C65 C67 -168.8(11) . . . . ?
C60 C61 C65 C66 -59.7(14) . . . . ?
C60 C61 C65 C68 49.7(15) . . . . ?
C94 C93 C87 C86 125.1(6) . . . . ?
C94 C93 C87 C88 -57.6(7) . . . . ?
C76 C75 C74 C73 2.1(12) . . . . ?
C27 C26 C25 O4 180.0(5) . . . . ?
C27 C26 C25 C30 -1.5(8) . . . . ?
C42 C41 C37 C36 -113.3(7) . . . . ?
C42 C41 C37 C38 67.9(8) . . . . ?
C53 C52 C51 C50 0.1(9) . . . . ?
C53 C54 C49 C50 -4.5(7) . . . . ?
C53 C54 C49 O7 178.5(4) . . . . ?
C53 C54 C55 O8 -147.0(5) . . . . ?
C53 C54 C55 N5 34.2(7) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C13 C12 C11 C16 0.8(8) . . . . ?
C13 C12 C11 C10 -177.6(5) . . . . ?
C44 C41 C37 C36 6.7(10) . . . . ?
C44 C41 C37 C38 -172.1(6) . . . . ?
C21 C15 C14 C13 -179.4(5) . . . . ?
C21 C15 C16 O3 1.7(7) . . . . ?
C21 C15 C16 C11 -178.2(5) . . . . ?
C45 C39 C40 O6 0.5(8) . . . . ?
C45 C39 C40 C35 -179.9(5) . . . . ?
C45 C39 C38 C37 -179.5(5) . . . . ?
C30 C29 C28 C27 -0.3(10) . . . . ?
C14 C15 C21 C23 116.6(6) . . . . ?
C14 C15 C21 C24 -2.1(7) . . . . ?
C14 C15 C21 C22 -121.5(5) . . . . ?
C14 C15 C16 O3 -177.6(5) . . . . ?
C14 C15 C16 C11 2.5(7) . . . . ?
C51 C50 C49 O7 -179.8(5) . . . . ?
C51 C50 C49 C54 3.2(8) . . . . ?
C51 C52 C53 C54 -1.5(9) . . . . ?
C5 C4 C3 C2 -0.5(11) . . . . ?
C5 C6 C1 O1 -178.4(5) . . . . ?
C5 C6 C1 C2 -0.3(8) . . . . ?
C5 C6 C7 O2 178.3(6) . . . . ?
C5 C6 C7 N1B 35.8(9) . . . . ?
C5 C6 C7 N1A -32.8(9) . . . . ?
N6 C57 C56 N5 68.7(6) . . . . ?
N6 C58 C59 C60 -171.9(8) . . . . ?
N6 C58 C59 C64 13.1(12) . . . . ?
C33 N4 C34 C35 -177.4(6) . . . . ?
C39 C38 C37 C36 0.2(9) . . . . ?
C39 C38 C37 C41 179.1(6) . . . . ?
C69 C63 C64 O9 0.2(10) . . . . ?
C69 C63 C64 C59 -176.9(6) . . . . ?
C35 C36 C37 C41 -177.8(6) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C16 C15 C21 C23 -62.7(6) . . . . ?
C16 C15 C21 C24 178.6(5) . . . . ?
C16 C15 C21 C22 59.2(6) . . . . ?
C16 C15 C14 C13 -0.1(8) . . . . ?
C16 C11 C10 N2 2.0(10) . . . . ?
C34 N4 C33 C32 113.9(6) . . . . ?
C34 C35 C40 O6 -3.6(9) . . . . ?
C34 C35 C40 C39 176.8(5) . . . . ?
C40 C39 C38 C37 -2.1(9) . . . . ?
C40 C35 C34 N4 -0.6(10) . . . . ?
C77 C78 C79 N7 30.9(8) . . . . ?
C77 C78 C79 O11 -150.8(5) . . . . ?
C77 C78 C73 O10 179.5(5) . . . . ?
C77 C78 C73 C74 -1.7(9) . . . . ?
N1B C8B C9 N2 -132.6(10) . . . . ?
C49 C50 C51 C52 -1.0(9) . . . . ?
C49 C54 C53 C52 3.8(8) . . . . ?
C49 C54 C55 O8 32.3(7) . . . . ?
C49 C54 C55 N5 -146.6(5) . . . . ?
C47 C45 C39 C40 -60.6(7) . . . . ?
C47 C45 C39 C38 116.7(6) . . . . ?
C58 C59 C64 O9 -2.7(11) . . . . ?
C58 C59 C64 C63 174.3(6) . . . . ?
C84 C83 C88 O12 -176.9(5) . . . . ?
C84 C83 C88 C87 -0.9(8) . . . . ?
C84 C83 C82 N8 -176.3(5) . . . . ?
N2 C9 C8A N1A 135.5(9) . . . . ?
C38 C39 C40 O6 -176.9(5) . . . . ?
C38 C39 C40 C35 2.7(8) . . . . ?
C56 C57 N6 Zn3 -76.9(6) . . . . ?
C56 C57 N6 C58 117.9(6) . . . . ?
C56 N5 C55 O8 1.6(7) . . . . ?
C56 N5 C55 C54 -179.5(5) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C3 C2 C1 O1 178.0(5) . . . . ?
C3 C2 C1 C6 -0.2(9) . . . . ?
C11 C12 C13 C17 -177.7(5) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C8B N1B C7 O2 21.1(11) . . . . ?
C8B N1B C7 C6 169.2(8) . . . . ?
C37 C36 C35 C34 -178.8(6) . . . . ?
C37 C36 C35 C40 -0.3(10) . . . . ?
C74 C75 C76 C77 -1.8(13) . . . . ?
C6 C7 N1A C8A -167.0(7) . . . . ?
C32 N3 C31 O5 4.1(8) . . . . ?
C32 N3 C31 C30 -174.9(5) . . . . ?
C72 C69 C63 C62 4.5(11) . . . . ?
C72 C69 C63 C64 -177.6(6) . . . . ?
C20 C17 C13 C12 -1.1(8) . . . . ?
C20 C17 C13 C14 179.8(5) . . . . ?
C95 C93 C87 C86 -113.1(6) . . . . ?
C95 C93 C87 C88 64.2(7) . . . . ?
C10 N2 C9 C8B -120.2(8) . . . . ?
C10 N2 C9 C8A 117.2(8) . . . . ?
C59 C60 C61 C62 -2.2(17) . . . . ?
C59 C60 C61 C65 174.2(10) . . . . ?
C87 C86 C85 C84 1.5(9) . . . . ?
C87 C86 C85 C89 -176.9(5) . . . . ?
C31 N3 C32 C33 -69.7(7) . . . . ?
C31 C30 C25 O4 0.1(8) . . . . ?
C31 C30 C25 C26 -178.3(5) . . . . ?
C71 C69 C63 C62 123.3(8) . . . . ?
C71 C69 C63 C64 -58.8(9) . . . . ?
C83 C84 C85 C89 178.0(5) . . . . ?
C83 C84 C85 C86 -0.5(9) . . . . ?
C62 C61 C65 C67 7.2(18) . . . . ?
C62 C61 C65 C66 116.4(12) . . . . ?
C62 C61 C65 C68 -134.2(12) . . . . ?
C62 C63 C64 O9 178.2(8) . . . . ?
C62 C63 C64 C59 1.1(11) . . . . ?
C86 C87 C88 O12 177.8(5) . . . . ?
C86 C87 C88 C83 1.8(8) . . . . ?
C55 C54 C53 C52 -176.9(5) . . . . ?
C55 C54 C49 C50 176.2(5) . . . . ?
C55 C54 C49 O7 -0.7(7) . . . . ?
C55 N5 C56 C57 -172.6(5) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C1 C6 C7 O2 -2.2(10) . . . . ?
C1 C6 C7 N1B -144.7(6) . . . . ?
C1 C6 C7 N1A 146.7(6) . . . . ?
C79 C78 C77 C76 -178.7(6) . . . . ?
C79 C78 C73 O10 0.2(8) . . . . ?
C79 C78 C73 C74 179.0(5) . . . . ?
C61 C60 C59 C58 -174.0(9) . . . . ?
C61 C60 C59 C64 1.0(15) . . . . ?
C61 C62 C63 C69 175.3(10) . . . . ?
C61 C62 C63 C64 -2.7(16) . . . . ?
C43 C41 C37 C36 123.0(7) . . . . ?
C43 C41 C37 C38 -55.8(9) . . . . ?
C85 C84 C83 C88 0.3(9) . . . . ?
C85 C84 C83 C82 -172.8(5) . . . . ?
C73 C78 C77 C76 2.0(10) . . . . ?
C73 C78 C79 N7 -149.9(5) . . . . ?
C73 C78 C79 O11 28.4(8) . . . . ?
C88 C87 C86 C85 -2.2(9) . . . . ?
C88 C83 C82 N8 10.8(10) . . . . ?
C25 C30 C31 N3 165.6(5) . . . . ?
C25 C30 C31 O5 -13.3(8) . . . . ?
C9 N2 C10 C11 -175.6(7) . . . . ?
C7 N1B C8B C9 59.5(14) . . . . ?
C7 C6 C1 O1 2.1(8) . . . . ?
C7 C6 C1 C2 -179.8(6) . . . . ?
C7 N1A C8A C9 -66.5(12) . . . . ?
C63 C62 C61 C60 3.1(18) . . . . ?
C63 C62 C61 C65 -173.2(10) . . . . ?
C82 N8 C81 C80 119.1(5) . . . . ?
C82 C83 C88 O12 -4.4(8) . . . . ?
C82 C83 C88 C87 171.6(5) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 165 38 ' '
2 0.500 0.500 0.999 807 129 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
