# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1Adot6MeCN
_database_code_depnum_ccdc_archive 'CCDC 2133114'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_1Adot6MeCN          
;
PROBLEM: Hirshfeld Test Diff for    O5       --C47      .       10.0 s.u.  
RESPONSE: ... Genuine result, atoms types are correct.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H122 O12 Zn3, 6(C2 H3 N)'
_chemical_formula_sum            'C108 H140 N6 O12 Zn3'
_chemical_formula_weight         1910.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.336(2)
_cell_length_b                   19.6856(18)
_cell_length_c                   23.872(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.4320(12)
_cell_angle_gamma                90
_cell_volume                     10496(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7957
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.15

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53490
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13090
_reflns_number_gt                9277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+15.8867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13090
_refine_ls_number_parameters     654
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34417(2) 0.11620(2) 0.10113(2) 0.02623(9) Uani 1 1 d . . . . .
O1 O 0.29480(8) 0.18543(9) 0.15786(8) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.31514(7) 0.17398(9) 0.03780(7) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.41081(8) 0.07438(9) 0.04071(8) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.39907(8) 0.09894(9) 0.16017(8) 0.0293(4) Uani 1 1 d . . . . .
C1 C 0.31993(11) 0.24802(13) 0.17339(11) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.30690(11) 0.30493(14) 0.14157(12) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.33002(13) 0.36726(14) 0.15890(12) 0.0341(6) Uani 1 1 d . . . . .
H3 H 0.320473 0.406888 0.137961 0.041 Uiso 1 1 calc R U . . .
C4 C 0.36673(13) 0.37313(14) 0.20604(13) 0.0351(6) Uani 1 1 d . . . . .
C5 C 0.38088(12) 0.31428(15) 0.23476(12) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.407345 0.317220 0.266004 0.039 Uiso 1 1 calc R U . . .
C6 C 0.35795(12) 0.25037(14) 0.21989(11) 0.0301(6) Uani 1 1 d . . . . .
C7 C 0.39005(15) 0.44331(15) 0.22457(14) 0.0432(7) Uani 1 1 d . . . . .
C8 C 0.42562(16) 0.47571(17) 0.17757(15) 0.0523(9) Uani 1 1 d . . . . .
H8B H 0.457796 0.444919 0.166201 0.078 Uiso 1 1 calc R U . . .
H8C H 0.442947 0.518647 0.190685 0.078 Uiso 1 1 calc R U . . .
H8A H 0.399061 0.484454 0.145508 0.078 Uiso 1 1 calc R U . . .
C9 C 0.33586(18) 0.48826(18) 0.23832(17) 0.0599(10) Uani 1 1 d . . . . .
H9A H 0.310330 0.492800 0.204960 0.090 Uiso 1 1 calc R U . . .
H9C H 0.349788 0.533271 0.250153 0.090 Uiso 1 1 calc R U . . .
H9B H 0.312903 0.467374 0.268607 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4300(2) 0.43824(19) 0.27653(17) 0.0683(12) Uani 1 1 d . . . . .
H10A H 0.407378 0.417770 0.307233 0.102 Uiso 1 1 calc R U . . .
H10C H 0.443373 0.483767 0.287536 0.102 Uiso 1 1 calc R U . . .
H10B H 0.464896 0.409919 0.268192 0.102 Uiso 1 1 calc R U . . .
C11 C 0.37877(13) 0.18763(15) 0.25147(11) 0.0339(6) Uani 1 1 d . . . . .
H11B H 0.379226 0.196990 0.292217 0.041 Uiso 1 1 calc R U . . .
H11A H 0.350696 0.149646 0.244297 0.041 Uiso 1 1 calc R U . . .
C12 C 0.44708(12) 0.12518(13) 0.18557(11) 0.0280(5) Uani 1 1 d . . . . .
C13 C 0.44092(12) 0.16802(14) 0.23261(11) 0.0299(6) Uani 1 1 d . . . . .
C14 C 0.49144(14) 0.19499(15) 0.25810(12) 0.0367(6) Uani 1 1 d . . . . .
H14 H 0.486582 0.223344 0.289943 0.044 Uiso 1 1 calc R U . . .
C15 C 0.54939(13) 0.18223(15) 0.23888(12) 0.0349(6) Uani 1 1 d . . . . .
C16 C 0.55440(12) 0.13788(14) 0.19400(12) 0.0323(6) Uani 1 1 d . . . . .
H16 H 0.593227 0.126909 0.180771 0.039 Uiso 1 1 calc R U . . .
C17 C 0.50506(12) 0.10883(13) 0.16759(11) 0.0278(5) Uani 1 1 d . . . . .
C18 C 0.60410(15) 0.21549(18) 0.26728(14) 0.0461(8) Uani 1 1 d . . . . .
C19 C 0.5908(2) 0.2893(2) 0.2805(2) 0.0854(16) Uani 1 1 d . . . . .
H19A H 0.577009 0.312415 0.246367 0.128 Uiso 1 1 calc R U . . .
H19C H 0.627176 0.311421 0.294577 0.128 Uiso 1 1 calc R U . . .
H19B H 0.559498 0.291743 0.308973 0.128 Uiso 1 1 calc R U . . .
C20 C 0.6179(2) 0.1785(2) 0.32154(18) 0.0706(12) Uani 1 1 d . . . . .
H20A H 0.582986 0.180522 0.346063 0.106 Uiso 1 1 calc R U . . .
H20C H 0.652176 0.200197 0.340214 0.106 Uiso 1 1 calc R U . . .
H20B H 0.627578 0.130997 0.313431 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6596(2) 0.2105(3) 0.2306(2) 0.0970(19) Uani 1 1 d . . . . .
H21B H 0.667790 0.162660 0.222223 0.145 Uiso 1 1 calc R U . . .
H21C H 0.693981 0.230192 0.250556 0.145 Uiso 1 1 calc R U . . .
H21A H 0.652713 0.235354 0.195629 0.145 Uiso 1 1 calc R U . . .
C22 C 0.51225(12) 0.06292(13) 0.11696(11) 0.0289(6) Uani 1 1 d . . . . .
H22B H 0.550183 0.037180 0.120281 0.035 Uiso 1 1 calc R U . . .
H22A H 0.478828 0.029928 0.115387 0.035 Uiso 1 1 calc R U . . .
C23 C 0.46288(10) 0.11128(12) 0.02875(10) 0.0241(5) Uani 1 1 d . . . . .
C24 C 0.51266(11) 0.10503(13) 0.06386(10) 0.0250(5) Uani 1 1 d . . . . .
C25 C 0.56351(11) 0.14296(14) 0.05096(11) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.597566 0.139556 0.074883 0.034 Uiso 1 1 calc R U . . .
C26 C 0.56644(11) 0.18545(15) 0.00468(11) 0.0305(6) Uani 1 1 d . . . . .
C27 C 0.51526(12) 0.19021(15) -0.02894(11) 0.0316(6) Uani 1 1 d . . . . .
H27 H 0.516261 0.218566 -0.061122 0.038 Uiso 1 1 calc R U . . .
C28 C 0.46261(11) 0.15491(14) -0.01715(11) 0.0273(5) Uani 1 1 d . . . . .
C29 C 0.62308(13) 0.22593(17) -0.00972(13) 0.0403(7) Uani 1 1 d . . . . .
C30 C 0.66742(15) 0.2284(2) 0.03981(16) 0.0621(11) Uani 1 1 d . . . . .
H30A H 0.647290 0.246888 0.072817 0.093 Uiso 1 1 calc R U . . .
H30C H 0.701404 0.257550 0.030148 0.093 Uiso 1 1 calc R U . . .
H30B H 0.681844 0.182460 0.048037 0.093 Uiso 1 1 calc R U . . .
C31 C 0.65295(15) 0.1924(2) -0.05950(16) 0.0581(10) Uani 1 1 d . . . . .
H31B H 0.664840 0.145993 -0.049440 0.087 Uiso 1 1 calc R U . . .
H31C H 0.688482 0.218498 -0.070011 0.087 Uiso 1 1 calc R U . . .
H31A H 0.624817 0.190933 -0.091177 0.087 Uiso 1 1 calc R U . . .
C32 C 0.60697(16) 0.29974(19) -0.02346(17) 0.0555(9) Uani 1 1 d . . . . .
H32A H 0.577321 0.300691 -0.053926 0.083 Uiso 1 1 calc R U . . .
H32C H 0.643042 0.324157 -0.035063 0.083 Uiso 1 1 calc R U . . .
H32B H 0.590224 0.321599 0.009814 0.083 Uiso 1 1 calc R U . . .
C33 C 0.40548(11) 0.16930(14) -0.05008(11) 0.0298(6) Uani 1 1 d . . . . .
H33A H 0.377113 0.131048 -0.045806 0.036 Uiso 1 1 calc R U . . .
H33B H 0.414730 0.174308 -0.090362 0.036 Uiso 1 1 calc R U . . .
C34 C 0.33600(11) 0.23407(14) 0.01617(11) 0.0272(5) Uani 1 1 d . . . . .
C35 C 0.37747(11) 0.23446(14) -0.02809(11) 0.0291(6) Uani 1 1 d . . . . .
C36 C 0.39666(12) 0.29617(15) -0.04959(12) 0.0341(6) Uani 1 1 d . . . . .
H36 H 0.424134 0.295725 -0.079777 0.041 Uiso 1 1 calc R U . . .
C37 C 0.37769(12) 0.35855(15) -0.02915(13) 0.0354(6) Uani 1 1 d . . . . .
C38 C 0.33653(12) 0.35658(15) 0.01451(12) 0.0344(6) Uani 1 1 d . . . . .
H38 H 0.322309 0.398368 0.029217 0.041 Uiso 1 1 calc R U . . .
C39 C 0.31537(11) 0.29646(14) 0.03748(12) 0.0292(6) Uani 1 1 d . . . . .
C40 C 0.39947(15) 0.42642(17) -0.05335(15) 0.0490(8) Uani 1 1 d D U . . .
C41 C 0.4513(3) 0.4188(5) -0.0929(3) 0.0645(19) Uani 0.724(15) 1 d D U P A 1
H41A H 0.484905 0.396975 -0.073305 0.097 Uiso 0.724(15) 1 calc R U P A 1
H41B H 0.439114 0.390832 -0.124940 0.097 Uiso 0.724(15) 1 calc R U P A 1
H41C H 0.463754 0.463757 -0.106160 0.097 Uiso 0.724(15) 1 calc R U P A 1
C42 C 0.3472(3) 0.4603(5) -0.0833(5) 0.099(4) Uani 0.724(15) 1 d D U P A 1
H42A H 0.313650 0.465046 -0.057414 0.148 Uiso 0.724(15) 1 calc R U P A 1
H42B H 0.359437 0.505258 -0.096578 0.148 Uiso 0.724(15) 1 calc R U P A 1
H42C H 0.334798 0.432332 -0.115358 0.148 Uiso 0.724(15) 1 calc R U P A 1
C43 C 0.4199(5) 0.4721(4) -0.0031(3) 0.091(3) Uani 0.724(15) 1 d D U P A 1
H43A H 0.386572 0.477552 0.023049 0.136 Uiso 0.724(15) 1 calc R U P A 1
H43B H 0.453737 0.450634 0.016292 0.136 Uiso 0.724(15) 1 calc R U P A 1
H43C H 0.432018 0.516771 -0.017128 0.136 Uiso 0.724(15) 1 calc R U P A 1
C41X C 0.4677(6) 0.4215(11) -0.0632(15) 0.087(7) Uani 0.276(15) 1 d D U P A 2
H41D H 0.476614 0.379907 -0.084147 0.130 Uiso 0.276(15) 1 calc R U P A 2
H41E H 0.481043 0.461042 -0.084763 0.130 Uiso 0.276(15) 1 calc R U P A 2
H41F H 0.488774 0.420448 -0.027079 0.130 Uiso 0.276(15) 1 calc R U P A 2
C42X C 0.3702(14) 0.4354(9) -0.1136(7) 0.087(7) Uani 0.276(15) 1 d D U P A 2
H42D H 0.378752 0.395232 -0.136377 0.131 Uiso 0.276(15) 1 calc R U P A 2
H42E H 0.326804 0.440814 -0.109932 0.131 Uiso 0.276(15) 1 calc R U P A 2
H42F H 0.387010 0.475784 -0.131628 0.131 Uiso 0.276(15) 1 calc R U P A 2
C43X C 0.3844(9) 0.4894(7) -0.0215(8) 0.063(4) Uani 0.276(15) 1 d D U P A 2
H43D H 0.400675 0.529068 -0.041055 0.095 Uiso 0.276(15) 1 calc R U P A 2
H43E H 0.340854 0.493789 -0.018783 0.095 Uiso 0.276(15) 1 calc R U P A 2
H43F H 0.401946 0.486781 0.016195 0.095 Uiso 0.276(15) 1 calc R U P A 2
C44 C 0.27227(11) 0.29939(14) 0.08641(12) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.247204 0.257915 0.086712 0.038 Uiso 1 1 calc R U . . .
H44B H 0.245476 0.339140 0.082085 0.038 Uiso 1 1 calc R U . . .
C45 C 0.23754(13) 0.17345(17) 0.18317(14) 0.0448(8) Uani 1 1 d . . . . .
H45A H 0.221800 0.129539 0.170521 0.067 Uiso 1 1 calc R U . . .
H45B H 0.209691 0.209635 0.172204 0.067 Uiso 1 1 calc R U . . .
H45C H 0.242111 0.173015 0.224028 0.067 Uiso 1 1 calc R U . . .
C46 C 0.40960(13) 0.00777(14) 0.01603(13) 0.0350(6) Uani 1 1 d . . . . .
H46C H 0.443250 -0.019023 0.030619 0.052 Uiso 1 1 calc R U . . .
H46B H 0.412864 0.011727 -0.024758 0.052 Uiso 1 1 calc R U . . .
H46A H 0.371875 -0.014794 0.025401 0.052 Uiso 1 1 calc R U . . .
O5 O 0.29156(10) 0.03517(12) 0.10707(10) 0.0526(6) Uani 1 1 d . . . . .
C47 C 0.23785(12) 0.02413(14) 0.08722(13) 0.0336(6) Uani 1 1 d . . . . .
C48 C 0.20254(16) -0.03692(18) 0.10689(16) 0.0535(9) Uani 1 1 d . . . . .
H48A H 0.164895 -0.021680 0.123551 0.080 Uiso 1 1 calc R U . . .
H48C H 0.226031 -0.061940 0.134932 0.080 Uiso 1 1 calc R U . . .
H48B H 0.193856 -0.066667 0.074934 0.080 Uiso 1 1 calc R U . . .
O6 O 0.21151(9) 0.06326(11) 0.05318(10) 0.0485(6) Uani 1 1 d . . . . .
Zn2 Zn 0.250000 0.12561(2) 0.000000 0.02897(11) Uani 1 2 d S T P . .
N1 N 0.56188(16) 0.3620(2) 0.12785(16) 0.0776(11) Uani 1 1 d . . . . .
C49 C 0.52202(15) 0.32874(18) 0.11745(14) 0.0456(8) Uani 1 1 d . . . . .
C50 C 0.47117(14) 0.28564(17) 0.10435(14) 0.0430(7) Uani 1 1 d . . . . .
H50B H 0.472978 0.271648 0.065001 0.065 Uiso 1 1 calc R U . . .
H50A H 0.434003 0.310815 0.110782 0.065 Uiso 1 1 calc R U . . .
H50C H 0.472165 0.245311 0.128413 0.065 Uiso 1 1 calc R U . . .
N2 N 0.7927(3) 0.4664(6) 0.0882(4) 0.128(3) Uani 0.779(15) 1 d D U P B 1
C51 C 0.7613(3) 0.4249(5) 0.1049(3) 0.087(2) Uani 0.779(15) 1 d D U P B 1
C52 C 0.7227(6) 0.3773(7) 0.1327(7) 0.148(5) Uani 0.779(15) 1 d D U P B 1
H52A H 0.726277 0.383407 0.173370 0.221 Uiso 0.779(15) 1 calc R U P B 1
H52B H 0.734511 0.330881 0.122845 0.221 Uiso 0.779(15) 1 calc R U P B 1
H52C H 0.681182 0.385144 0.120976 0.221 Uiso 0.779(15) 1 calc R U P B 1
N2X N 0.7737(15) 0.415(2) 0.0597(17) 0.150(14) Uani 0.221(15) 1 d D U P B 2
C51X C 0.7419(16) 0.3876(17) 0.0905(12) 0.099(10) Uani 0.221(15) 1 d D U P B 2
C52X C 0.7213(9) 0.3676(15) 0.1449(7) 0.049(6) Uani 0.221(15) 1 d D U P B 2
H52D H 0.740719 0.324953 0.155925 0.074 Uiso 0.221(15) 1 calc R U P B 2
H52E H 0.677766 0.361041 0.143681 0.074 Uiso 0.221(15) 1 calc R U P B 2
H52F H 0.731224 0.403056 0.172200 0.074 Uiso 0.221(15) 1 calc R U P B 2
N3 N 0.3071(2) -0.0578(3) 0.2185(2) 0.1124(17) Uani 1 1 d D . . . .
C53 C 0.3508(2) -0.0388(2) 0.2380(2) 0.0740(13) Uani 1 1 d D . . . .
C54 C 0.4063(2) -0.0158(2) 0.2608(2) 0.0912(16) Uani 1 1 d D . . . .
H54B H 0.435958 -0.012629 0.230793 0.137 Uiso 1 1 calc R U . . .
H54C H 0.420406 -0.048015 0.289257 0.137 Uiso 1 1 calc R U . . .
H54A H 0.400860 0.028993 0.277849 0.137 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.8919(19) . ?
Zn1 O5 1.987(2) . ?
Zn1 O2 1.9963(18) . ?
Zn1 O1 2.2204(17) . ?
Zn1 O3 2.2373(17) . ?
O1 C1 1.403(3) . ?
O1 C45 1.438(3) . ?
O2 C34 1.373(3) . ?
O2 Zn2 1.9540(17) . ?
O3 C23 1.402(3) . ?
O3 C46 1.438(3) . ?
O4 C12 1.332(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.393(4) . ?
C2 C44 1.526(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C7 1.540(4) . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.518(4) . ?
C7 C8 1.520(5) . ?
C7 C10 1.526(5) . ?
C7 C9 1.537(5) . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C13 1.513(4) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C17 1.405(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 C18 1.539(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(4) . ?
C18 C20 1.515(5) . ?
C18 C19 1.517(5) . ?
C18 C21 1.526(6) . ?
C19 H19A 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21A 0.9800 . ?
C22 C24 1.515(4) . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C28 1.392(4) . ?
C23 C24 1.393(3) . ?
C24 C25 1.396(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(4) . ?
C26 C29 1.536(4) . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.520(3) . ?
C29 C31 1.519(5) . ?
C29 C32 1.532(5) . ?
C29 C30 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C35 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.408(4) . ?
C34 C35 1.410(4) . ?
C35 C36 1.388(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(4) . ?
C37 C40 1.536(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.520(4) . ?
C40 C43X 1.494(11) . ?
C40 C41 1.508(7) . ?
C40 C42 1.519(7) . ?
C40 C41X 1.548(12) . ?
C40 C43 1.564(7) . ?
C40 C42X 1.584(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46A 0.9800 . ?
O5 C47 1.305(3) . ?
C47 O6 1.262(3) . ?
C47 C48 1.514(4) . ?
C48 H48A 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48B 0.9800 . ?
O6 Zn2 1.968(2) . ?
N1 C49 1.131(4) . ?
C49 C50 1.450(4) . ?
C50 H50B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50C 0.9800 . ?
N2 C51 1.148(9) . ?
C51 C52 1.440(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N2X C51X 1.159(16) . ?
C51X C52X 1.437(15) . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
N3 C53 1.143(6) . ?
C53 C54 1.423(6) . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O5 100.54(9) . . ?
O4 Zn1 O2 150.63(8) . . ?
O5 Zn1 O2 108.82(9) . . ?
O4 Zn1 O1 88.74(8) . . ?
O5 Zn1 O1 98.76(8) . . ?
O2 Zn1 O1 87.26(7) . . ?
O4 Zn1 O3 89.06(7) . . ?
O5 Zn1 O3 98.47(8) . . ?
O2 Zn1 O3 86.29(7) . . ?
O1 Zn1 O3 162.73(7) . . ?
C1 O1 C45 112.9(2) . . ?
C1 O1 Zn1 120.05(14) . . ?
C45 O1 Zn1 127.09(16) . . ?
C34 O2 Zn2 119.98(15) . . ?
C34 O2 Zn1 131.78(15) . . ?
Zn2 O2 Zn1 107.97(9) . . ?
C23 O3 C46 113.70(19) . . ?
C23 O3 Zn1 119.83(14) . . ?
C46 O3 Zn1 126.11(16) . . ?
C12 O4 Zn1 141.67(17) . . ?
C2 C1 C6 122.3(2) . . ?
C2 C1 O1 119.0(2) . . ?
C6 C1 O1 118.7(2) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 C44 121.3(2) . . ?
C3 C2 C44 120.2(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 122.3(3) . . ?
C3 C4 C7 120.2(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C11 123.4(2) . . ?
C5 C6 C11 119.6(3) . . ?
C8 C7 C10 108.8(3) . . ?
C8 C7 C9 109.5(3) . . ?
C10 C7 C9 108.7(3) . . ?
C8 C7 C4 110.0(3) . . ?
C10 C7 C4 111.7(3) . . ?
C9 C7 C4 108.2(3) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C13 C11 C6 109.8(2) . . ?
C13 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C13 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
H11B C11 H11A 108.2 . . ?
O4 C12 C17 120.9(2) . . ?
O4 C12 C13 120.7(2) . . ?
C17 C12 C13 118.4(2) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C11 121.2(2) . . ?
C12 C13 C11 119.0(2) . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 C18 122.6(3) . . ?
C14 C15 C18 120.8(3) . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 C22 121.2(2) . . ?
C12 C17 C22 118.9(2) . . ?
C20 C18 C19 108.8(3) . . ?
C20 C18 C21 107.3(4) . . ?
C19 C18 C21 110.0(4) . . ?
C20 C18 C15 109.2(3) . . ?
C19 C18 C15 110.0(3) . . ?
C21 C18 C15 111.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
C24 C22 C17 110.0(2) . . ?
C24 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C24 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
H22B C22 H22A 108.2 . . ?
C28 C23 C24 121.8(2) . . ?
C28 C23 O3 118.7(2) . . ?
C24 C23 O3 119.4(2) . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 C22 122.8(2) . . ?
C25 C24 C22 119.2(2) . . ?
C26 C25 C24 122.8(2) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 C29 122.3(2) . . ?
C27 C26 C29 120.6(2) . . ?
C26 C27 C28 122.6(3) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 117.8(2) . . ?
C23 C28 C33 121.4(2) . . ?
C27 C28 C33 120.5(2) . . ?
C31 C29 C32 110.4(3) . . ?
C31 C29 C26 108.5(3) . . ?
C32 C29 C26 110.3(2) . . ?
C31 C29 C30 109.4(3) . . ?
C32 C29 C30 106.5(3) . . ?
C26 C29 C30 111.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C28 C33 C35 108.9(2) . . ?
C28 C33 H33A 109.9 . . ?
C35 C33 H33A 109.9 . . ?
C28 C33 H33B 109.9 . . ?
C35 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O2 C34 C39 120.2(2) . . ?
O2 C34 C35 120.8(2) . . ?
C39 C34 C35 119.0(2) . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 C33 118.8(2) . . ?
C34 C35 C33 121.9(2) . . ?
C35 C36 C37 123.2(3) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C36 C37 C38 116.3(3) . . ?
C36 C37 C40 122.6(3) . . ?
C38 C37 C40 121.1(3) . . ?
C39 C38 C37 123.1(3) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C34 119.2(3) . . ?
C38 C39 C44 119.4(2) . . ?
C34 C39 C44 121.4(2) . . ?
C41 C40 C42 109.9(5) . . ?
C43X C40 C37 117.2(7) . . ?
C41 C40 C37 113.3(4) . . ?
C42 C40 C37 108.3(3) . . ?
C43X C40 C41X 110.8(11) . . ?
C37 C40 C41X 108.5(9) . . ?
C41 C40 C43 108.5(5) . . ?
C42 C40 C43 109.1(5) . . ?
C37 C40 C43 107.6(4) . . ?
C43X C40 C42X 106.0(9) . . ?
C37 C40 C42X 108.0(8) . . ?
C41X C40 C42X 105.6(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C2 110.2(2) . . ?
C39 C44 H44A 109.6 . . ?
C2 C44 H44A 109.6 . . ?
C39 C44 H44B 109.6 . . ?
C2 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 H46C 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
O3 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C47 O5 Zn1 130.6(2) . . ?
O6 C47 O5 123.7(3) . . ?
O6 C47 C48 116.3(3) . . ?
O5 C47 C48 119.9(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48C C48 H48B 109.5 . . ?
C47 O6 Zn2 126.31(19) . . ?
O2 Zn2 O2 121.68(11) . 2 ?
O2 Zn2 O6 109.48(9) . . ?
O2 Zn2 O6 105.92(8) 2 . ?
O2 Zn2 O6 105.92(8) . 2 ?
O2 Zn2 O6 109.48(9) 2 2 ?
O6 Zn2 O6 102.84(15) . 2 ?
N1 C49 C50 179.5(5) . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
N2 C51 C52 172.5(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2X C51X C52X 154(4) . . ?
C51X C52X H52D 109.5 . . ?
C51X C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51X C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
N3 C53 C54 178.1(7) . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
H54C C54 H54A 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
O5 Zn1 O4 C12 -179.7(3) . . . . ?
O2 Zn1 O4 C12 1.1(4) . . . . ?
O1 Zn1 O4 C12 -81.1(3) . . . . ?
O3 Zn1 O4 C12 81.8(3) . . . . ?
C45 O1 C1 C2 -89.4(3) . . . . ?
Zn1 O1 C1 C2 91.8(2) . . . . ?
C45 O1 C1 C6 91.6(3) . . . . ?
Zn1 O1 C1 C6 -87.2(2) . . . . ?
C6 C1 C2 C3 -3.8(4) . . . . ?
O1 C1 C2 C3 177.2(2) . . . . ?
C6 C1 C2 C44 171.4(2) . . . . ?
O1 C1 C2 C44 -7.5(3) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C44 C2 C3 C4 -173.6(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C7 -178.5(3) . . . . ?
C3 C4 C5 C6 -2.8(4) . . . . ?
C7 C4 C5 C6 177.2(3) . . . . ?
C2 C1 C6 C5 2.6(4) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C11 -172.6(2) . . . . ?
O1 C1 C6 C11 6.3(4) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C11 176.2(2) . . . . ?
C5 C4 C7 C8 121.6(3) . . . . ?
C3 C4 C7 C8 -58.4(4) . . . . ?
C5 C4 C7 C10 0.8(4) . . . . ?
C3 C4 C7 C10 -179.3(3) . . . . ?
C5 C4 C7 C9 -118.8(3) . . . . ?
C3 C4 C7 C9 61.1(4) . . . . ?
C1 C6 C11 C13 99.0(3) . . . . ?
C5 C6 C11 C13 -76.1(3) . . . . ?
Zn1 O4 C12 C17 -90.5(3) . . . . ?
Zn1 O4 C12 C13 92.0(3) . . . . ?
O4 C12 C13 C14 -179.6(2) . . . . ?
C17 C12 C13 C14 2.8(4) . . . . ?
O4 C12 C13 C11 -4.1(4) . . . . ?
C17 C12 C13 C11 178.3(2) . . . . ?
C6 C11 C13 C14 88.3(3) . . . . ?
C6 C11 C13 C12 -87.1(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C11 C13 C14 C15 -174.8(3) . . . . ?
C13 C14 C15 C16 -3.1(4) . . . . ?
C13 C14 C15 C18 177.7(3) . . . . ?
C14 C15 C16 C17 2.1(4) . . . . ?
C18 C15 C16 C17 -178.7(3) . . . . ?
C15 C16 C17 C12 1.2(4) . . . . ?
C15 C16 C17 C22 177.3(2) . . . . ?
O4 C12 C17 C16 178.7(2) . . . . ?
C13 C12 C17 C16 -3.7(4) . . . . ?
O4 C12 C17 C22 2.6(4) . . . . ?
C13 C12 C17 C22 -179.9(2) . . . . ?
C16 C15 C18 C20 -101.9(4) . . . . ?
C14 C15 C18 C20 77.2(4) . . . . ?
C16 C15 C18 C19 138.8(4) . . . . ?
C14 C15 C18 C19 -42.0(4) . . . . ?
C16 C15 C18 C21 16.5(5) . . . . ?
C14 C15 C18 C21 -164.4(4) . . . . ?
C16 C17 C22 C24 -87.7(3) . . . . ?
C12 C17 C22 C24 88.4(3) . . . . ?
C46 O3 C23 C28 93.3(3) . . . . ?
Zn1 O3 C23 C28 -93.2(2) . . . . ?
C46 O3 C23 C24 -88.6(3) . . . . ?
Zn1 O3 C23 C24 84.8(2) . . . . ?
C28 C23 C24 C25 -1.5(4) . . . . ?
O3 C23 C24 C25 -179.4(2) . . . . ?
C28 C23 C24 C22 174.3(2) . . . . ?
O3 C23 C24 C22 -3.7(3) . . . . ?
C17 C22 C24 C23 -101.1(3) . . . . ?
C17 C22 C24 C25 74.6(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C22 C24 C25 C26 -176.7(2) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C24 C25 C26 C29 -178.8(3) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C29 C26 C27 C28 -179.3(3) . . . . ?
C24 C23 C28 C27 3.2(4) . . . . ?
O3 C23 C28 C27 -178.8(2) . . . . ?
C24 C23 C28 C33 -170.9(2) . . . . ?
O3 C23 C28 C33 7.1(3) . . . . ?
C26 C27 C28 C23 -2.8(4) . . . . ?
C26 C27 C28 C33 171.3(3) . . . . ?
C25 C26 C29 C31 105.6(3) . . . . ?
C27 C26 C29 C31 -74.4(4) . . . . ?
C25 C26 C29 C32 -133.4(3) . . . . ?
C27 C26 C29 C32 46.7(4) . . . . ?
C25 C26 C29 C30 -15.1(4) . . . . ?
C27 C26 C29 C30 164.9(3) . . . . ?
C23 C28 C33 C35 95.6(3) . . . . ?
C27 C28 C33 C35 -78.3(3) . . . . ?
Zn2 O2 C34 C39 97.4(2) . . . . ?
Zn1 O2 C34 C39 -89.5(3) . . . . ?
Zn2 O2 C34 C35 -81.6(2) . . . . ?
Zn1 O2 C34 C35 91.6(3) . . . . ?
O2 C34 C35 C36 178.8(2) . . . . ?
C39 C34 C35 C36 -0.2(4) . . . . ?
O2 C34 C35 C33 -6.0(4) . . . . ?
C39 C34 C35 C33 175.0(2) . . . . ?
C28 C33 C35 C36 85.7(3) . . . . ?
C28 C33 C35 C34 -89.6(3) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C33 C35 C36 C37 -174.5(2) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C35 C36 C37 C40 179.9(3) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C40 C37 C38 C39 179.7(3) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C37 C38 C39 C44 177.8(2) . . . . ?
O2 C34 C39 C38 -179.2(2) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
O2 C34 C39 C44 3.0(4) . . . . ?
C35 C34 C39 C44 -177.9(2) . . . . ?
C36 C37 C40 C43X -169.5(10) . . . . ?
C38 C37 C40 C43X 11.6(11) . . . . ?
C36 C37 C40 C41 -11.1(6) . . . . ?
C38 C37 C40 C41 170.0(5) . . . . ?
C36 C37 C40 C42 111.1(6) . . . . ?
C38 C37 C40 C42 -67.8(7) . . . . ?
C36 C37 C40 C41X -43.0(14) . . . . ?
C38 C37 C40 C41X 138.0(14) . . . . ?
C36 C37 C40 C43 -131.0(6) . . . . ?
C38 C37 C40 C43 50.0(6) . . . . ?
C36 C37 C40 C42X 71.0(12) . . . . ?
C38 C37 C40 C42X -108.0(12) . . . . ?
C38 C39 C44 C2 -85.7(3) . . . . ?
C34 C39 C44 C2 92.0(3) . . . . ?
C1 C2 C44 C39 -95.7(3) . . . . ?
C3 C2 C44 C39 79.5(3) . . . . ?
Zn1 O5 C47 O6 9.0(5) . . . . ?
Zn1 O5 C47 C48 -168.3(2) . . . . ?
O5 C47 O6 Zn2 25.8(4) . . . . ?
C48 C47 O6 Zn2 -156.8(2) . . . . ?

_refine_diff_density_max         1.149
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.071

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_cr312
_database_code_depnum_ccdc_archive 'CCDC 2133118'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H150 O10 Zn3, 8(C2 H3 N)'
_chemical_formula_sum            'C124 H174 N8 O10 Zn3'
_chemical_formula_weight         2132.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3000 1.3809 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8101(6)
_cell_length_b                   22.6338(9)
_cell_length_c                   34.2001(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.2650(5)
_cell_angle_gamma                90
_cell_volume                     11911.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8341
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6942
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59376
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_full        24.615
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14789
_reflns_number_gt                10953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+3.6721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14789
_refine_ls_number_parameters     729
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.000000 0.91219(2) 0.250000 0.02906(9) Uani 1 2 d S T P . .
Zn1 Zn 0.07896(2) 0.90461(2) 0.17991(2) 0.03124(8) Uani 1 1 d . . . . .
O1 O 0.15168(9) 0.81814(6) 0.19666(4) 0.0323(3) Uani 1 1 d . . . . .
O2 O -0.02012(9) 0.86839(6) 0.19804(4) 0.0293(3) Uani 1 1 d . . . . .
O3 O -0.01556(9) 0.97625(6) 0.15243(4) 0.0308(3) Uani 1 1 d . . . . .
O4 O 0.14477(10) 0.91475(6) 0.14122(4) 0.0330(3) Uani 1 1 d . . . . .
O5 O 0.09850(11) 0.94178(7) 0.23247(5) 0.0378(4) Uani 1 1 d . . . . .
H5 H 0.1330(16) 0.9746(12) 0.2399(8) 0.045 Uiso 1 1 d . U . . .
C1 C 0.12909(13) 0.77058(9) 0.17005(6) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.17371(13) 0.76201(9) 0.13946(6) 0.0317(4) Uani 1 1 d . . . . .
C3 C 0.15512(14) 0.71166(9) 0.11609(6) 0.0335(5) Uani 1 1 d . . . . .
H3 H 0.187070 0.704511 0.096191 0.040 Uiso 1 1 calc R U . . .
C4 C 0.09155(14) 0.67088(9) 0.12042(6) 0.0320(4) Uani 1 1 d . . . . .
C5 C 0.04409(14) 0.68360(9) 0.14876(6) 0.0310(4) Uani 1 1 d . . . . .
H5A H -0.001962 0.657956 0.151231 0.037 Uiso 1 1 calc R U . . .
C6 C 0.06188(13) 0.73303(9) 0.17385(6) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.07893(15) 0.61381(10) 0.09561(7) 0.0378(5) Uani 1 1 d . . . . .
C8 C 0.00158(18) 0.57767(11) 0.10240(8) 0.0480(6) Uani 1 1 d . . . . .
H8A H 0.011742 0.566433 0.130771 0.072 Uiso 1 1 calc R U . . .
H8B H -0.004977 0.541994 0.085738 0.072 Uiso 1 1 calc R U . . .
H8C H -0.051479 0.601470 0.095035 0.072 Uiso 1 1 calc R U . . .
C9 C 0.16145(17) 0.57598(11) 0.10819(8) 0.0487(6) Uani 1 1 d . . . . .
H9A H 0.211191 0.597784 0.102876 0.073 Uiso 1 1 calc R U . . .
H9B H 0.153901 0.539087 0.092781 0.073 Uiso 1 1 calc R U . . .
H9C H 0.171877 0.566961 0.136924 0.073 Uiso 1 1 calc R U . . .
C10 C 0.06328(17) 0.62830(12) 0.05062(7) 0.0462(6) Uani 1 1 d . . . . .
H10A H 0.011280 0.653016 0.042619 0.069 Uiso 1 1 calc R U . . .
H10B H 0.054954 0.591550 0.035057 0.069 Uiso 1 1 calc R U . . .
H10C H 0.113627 0.649580 0.045490 0.069 Uiso 1 1 calc R U . . .
C11 C 0.00700(13) 0.74396(9) 0.20406(6) 0.0295(4) Uani 1 1 d . . . . .
H11A H 0.038912 0.770453 0.225453 0.035 Uiso 1 1 calc R U . . .
H11B H -0.002845 0.706007 0.216707 0.035 Uiso 1 1 calc R U . . .
C12 C -0.08876(13) 0.83315(9) 0.18184(6) 0.0280(4) Uani 1 1 d . . . . .
C13 C -0.07998(13) 0.77154(9) 0.18486(6) 0.0286(4) Uani 1 1 d . . . . .
C14 C -0.15116(14) 0.73604(9) 0.16875(6) 0.0323(4) Uani 1 1 d . . . . .
H14 H -0.144818 0.694364 0.171114 0.039 Uiso 1 1 calc R U . . .
C15 C -0.23174(14) 0.75924(10) 0.14921(7) 0.0339(5) Uani 1 1 d . . . . .
C16 C -0.23843(14) 0.82061(10) 0.14676(6) 0.0328(4) Uani 1 1 d . . . . .
H16 H -0.292509 0.837637 0.133761 0.039 Uiso 1 1 calc R U . . .
C17 C -0.16908(13) 0.85793(9) 0.16258(6) 0.0295(4) Uani 1 1 d . . . . .
C18 C -0.30689(16) 0.71772(11) 0.13139(8) 0.0462(6) Uani 1 1 d . . . . .
C19 C -0.2818(2) 0.68050(15) 0.09854(11) 0.0758(10) Uani 1 1 d . . . . .
H19A H -0.269914 0.706535 0.077525 0.114 Uiso 1 1 calc R U . . .
H19B H -0.329603 0.653712 0.086884 0.114 Uiso 1 1 calc R U . . .
H19C H -0.229617 0.657381 0.110129 0.114 Uiso 1 1 calc R U . . .
C20 C -0.3241(2) 0.67645(14) 0.16417(11) 0.0715(9) Uani 1 1 d . . . . .
H20A H -0.272040 0.652857 0.174979 0.107 Uiso 1 1 calc R U . . .
H20B H -0.372721 0.650130 0.152717 0.107 Uiso 1 1 calc R U . . .
H20C H -0.338668 0.699950 0.185787 0.107 Uiso 1 1 calc R U . . .
C21 C -0.39013(17) 0.75170(13) 0.11314(10) 0.0616(8) Uani 1 1 d . . . . .
H21A H -0.406052 0.776507 0.133818 0.092 Uiso 1 1 calc R U . . .
H21B H -0.437178 0.723680 0.102746 0.092 Uiso 1 1 calc R U . . .
H21C H -0.380538 0.776686 0.091161 0.092 Uiso 1 1 calc R U . . .
C22 C -0.17985(14) 0.92429(9) 0.15676(6) 0.0307(4) Uani 1 1 d . . . . .
H22A H -0.240621 0.935570 0.156181 0.037 Uiso 1 1 calc R U . . .
H22B H -0.141350 0.945077 0.179509 0.037 Uiso 1 1 calc R U . . .
C23 C -0.07516(13) 0.96402(9) 0.11625(6) 0.0291(4) Uani 1 1 d . . . . .
C24 C -0.15720(14) 0.94247(9) 0.11768(6) 0.0300(4) Uani 1 1 d . . . . .
C25 C -0.21689(14) 0.93363(9) 0.08159(6) 0.0323(4) Uani 1 1 d . . . . .
H25 H -0.273454 0.920076 0.082187 0.039 Uiso 1 1 calc R U . . .
C26 C -0.19724(14) 0.94386(9) 0.04431(6) 0.0332(5) Uani 1 1 d . . . . .
C27 C -0.11275(14) 0.96129(9) 0.04444(6) 0.0332(4) Uani 1 1 d . . . . .
H27 H -0.097042 0.966752 0.019491 0.040 Uiso 1 1 calc R U . . .
C28 C -0.05029(14) 0.97101(9) 0.07996(6) 0.0308(4) Uani 1 1 d . . . . .
C29 C -0.26752(15) 0.93482(10) 0.00565(7) 0.0369(5) Uani 1 1 d . . . . .
C30 C -0.29811(18) 0.87031(11) 0.00299(8) 0.0514(6) Uani 1 1 d . . . . .
H30A H -0.248537 0.844181 0.003296 0.077 Uiso 1 1 calc R U . . .
H30B H -0.342177 0.864380 -0.021989 0.077 Uiso 1 1 calc R U . . .
H30C H -0.323138 0.861172 0.025984 0.077 Uiso 1 1 calc R U . . .
C31 C -0.34478(17) 0.97540(12) 0.00677(8) 0.0502(6) Uani 1 1 d . . . . .
H31A H -0.370020 0.964091 0.029315 0.075 Uiso 1 1 calc R U . . .
H31B H -0.388834 0.971526 -0.018438 0.075 Uiso 1 1 calc R U . . .
H31C H -0.324799 1.016464 0.010149 0.075 Uiso 1 1 calc R U . . .
C32 C -0.23477(18) 0.94933(14) -0.03197(7) 0.0546(7) Uani 1 1 d . . . . .
H32A H -0.213835 0.990208 -0.030439 0.082 Uiso 1 1 calc R U . . .
H32B H -0.282314 0.944568 -0.055811 0.082 Uiso 1 1 calc R U . . .
H32C H -0.187145 0.922507 -0.033767 0.082 Uiso 1 1 calc R U . . .
C33 C 0.04301(14) 0.98474(9) 0.07787(7) 0.0333(5) Uani 1 1 d . . . . .
H33A H 0.042554 1.013277 0.055881 0.040 Uiso 1 1 calc R U . . .
H33B H 0.073769 1.003350 0.103371 0.040 Uiso 1 1 calc R U . . .
C34 C 0.13949(13) 0.89701(9) 0.10346(6) 0.0301(4) Uani 1 1 d . . . . .
C35 C 0.09135(14) 0.92961(9) 0.07065(7) 0.0321(4) Uani 1 1 d . . . . .
C36 C 0.08644(14) 0.91019(9) 0.03150(7) 0.0336(5) Uani 1 1 d . . . . .
H36 H 0.052584 0.932339 0.009888 0.040 Uiso 1 1 calc R U . . .
C37 C 0.12888(14) 0.85989(10) 0.02271(6) 0.0328(4) Uani 1 1 d . . . . .
C38 C 0.17876(13) 0.82946(9) 0.05559(6) 0.0325(4) Uani 1 1 d . . . . .
H38 H 0.210034 0.795468 0.050698 0.039 Uiso 1 1 calc R U . . .
C39 C 0.18461(13) 0.84666(9) 0.09500(6) 0.0313(4) Uani 1 1 d . . . . .
C40 C 0.12396(15) 0.83946(10) -0.02063(7) 0.0376(5) Uani 1 1 d . . . . .
C41 C 0.04795(17) 0.86779(11) -0.05023(7) 0.0476(6) Uani 1 1 d . . . . .
H41A H 0.057946 0.910402 -0.051520 0.071 Uiso 1 1 calc R U . . .
H41B H -0.005827 0.860803 -0.041291 0.071 Uiso 1 1 calc R U . . .
H41C H 0.042832 0.850384 -0.076906 0.071 Uiso 1 1 calc R U . . .
C42 C 0.20785(18) 0.85663(15) -0.03248(9) 0.0612(8) Uani 1 1 d . . . . .
H42A H 0.257618 0.840854 -0.012696 0.092 Uiso 1 1 calc R U . . .
H42B H 0.212178 0.899786 -0.033341 0.092 Uiso 1 1 calc R U . . .
H42C H 0.207701 0.840311 -0.059040 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1126(2) 0.77237(11) -0.02435(8) 0.0537(7) Uani 1 1 d . . . . .
H43A H 0.109670 0.760401 -0.052164 0.080 Uiso 1 1 calc R U . . .
H43B H 0.058761 0.760900 -0.016762 0.080 Uiso 1 1 calc R U . . .
H43C H 0.162074 0.752870 -0.006495 0.080 Uiso 1 1 calc R U . . .
C44 C 0.23406(13) 0.80872(10) 0.12918(7) 0.0325(4) Uani 1 1 d . . . . .
H44A H 0.257059 0.833699 0.153008 0.039 Uiso 1 1 calc R U . . .
H44B H 0.283776 0.789490 0.121203 0.039 Uiso 1 1 calc R U . . .
C45 C 0.22283(18) 0.80613(12) 0.23060(8) 0.0513(6) Uani 1 1 d D U . . .
H45A H 0.260935 0.775291 0.223350 0.062 Uiso 0.819(4) 1 calc R U P A 1
H45B H 0.199918 0.791363 0.253388 0.062 Uiso 0.819(4) 1 calc R U P A 1
H45C H 0.208229 0.833363 0.250726 0.062 Uiso 0.181(4) 1 calc R U P A 2
H45D H 0.205593 0.766693 0.238595 0.062 Uiso 0.181(4) 1 calc R U P A 2
C46 C 0.2743(2) 0.86191(15) 0.24273(10) 0.0474(8) Uani 0.819(4) 1 d D U P A 1
H46A H 0.286346 0.880579 0.218395 0.057 Uiso 0.819(4) 1 calc R U P A 1
H46B H 0.238522 0.889782 0.254358 0.057 Uiso 0.819(4) 1 calc R U P A 1
C47 C 0.3593(2) 0.85224(15) 0.27275(10) 0.0480(8) Uani 0.819(4) 1 d D U P A 1
H47A H 0.396868 0.826890 0.260269 0.058 Uiso 0.819(4) 1 calc R U P A 1
H47B H 0.347659 0.830588 0.296109 0.058 Uiso 0.819(4) 1 calc R U P A 1
C48 C 0.4093(3) 0.9094(2) 0.28791(14) 0.0706(12) Uani 0.819(4) 1 d D U P A 1
H48A H 0.416187 0.932704 0.264355 0.085 Uiso 0.819(4) 1 calc R U P A 1
H48B H 0.373656 0.933102 0.302431 0.085 Uiso 0.819(4) 1 calc R U P A 1
C49 C 0.4956(3) 0.9005(2) 0.31455(16) 0.0918(16) Uani 0.819(4) 1 d D U P A 1
H49A H 0.522362 0.938973 0.322653 0.138 Uiso 0.819(4) 1 calc R U P A 1
H49B H 0.489615 0.878515 0.338456 0.138 Uiso 0.819(4) 1 calc R U P A 1
H49C H 0.532240 0.878117 0.300296 0.138 Uiso 0.819(4) 1 calc R U P A 1
C46X C 0.3077(9) 0.8029(7) 0.2438(6) 0.073(4) Uani 0.181(4) 1 d D U P A 2
H46C H 0.334596 0.777614 0.226330 0.087 Uiso 0.181(4) 1 calc R U P A 2
H46D H 0.324149 0.788116 0.271751 0.087 Uiso 0.181(4) 1 calc R U P A 2
C47X C 0.3319(14) 0.8677(8) 0.2410(6) 0.080(4) Uani 0.181(4) 1 d D U P A 2
H47C H 0.280583 0.889494 0.225741 0.096 Uiso 0.181(4) 1 calc R U P A 2
H47D H 0.378270 0.870772 0.225995 0.096 Uiso 0.181(4) 1 calc R U P A 2
C48X C 0.3632(18) 0.8967(8) 0.2821(6) 0.081(4) Uani 0.181(4) 1 d D U P A 2
H48C H 0.313010 0.901452 0.294587 0.097 Uiso 0.181(4) 1 calc R U P A 2
H48D H 0.405395 0.870045 0.299439 0.097 Uiso 0.181(4) 1 calc R U P A 2
C49X C 0.4045(13) 0.9549(8) 0.2806(6) 0.076(5) Uani 0.181(4) 1 d D U P A 2
H49D H 0.422898 0.970892 0.307838 0.114 Uiso 0.181(4) 1 calc R U P A 2
H49E H 0.455189 0.950550 0.268869 0.114 Uiso 0.181(4) 1 calc R U P A 2
H49F H 0.362695 0.981995 0.264011 0.114 Uiso 0.181(4) 1 calc R U P A 2
C50 C -0.00238(16) 1.03857(10) 0.16144(7) 0.0399(5) Uani 1 1 d D . . . .
H50A H -0.002831 1.060318 0.136281 0.048 Uiso 1 1 calc R U . . .
H50B H 0.055416 1.044223 0.179726 0.048 Uiso 1 1 calc R U . . .
C51 C -0.0704(2) 1.06388(13) 0.18054(12) 0.0721(9) Uani 1 1 d D U . . .
H51A H -0.078959 1.036021 0.201613 0.087 Uiso 0.599(7) 1 calc R U P B 1
H51B H -0.125647 1.065327 0.159878 0.087 Uiso 0.599(7) 1 calc R U P B 1
H51C H -0.064399 1.049815 0.208452 0.087 Uiso 0.401(7) 1 calc R U P B 2
H51D H -0.129950 1.055882 0.164633 0.087 Uiso 0.401(7) 1 calc R U P B 2
C52 C -0.0543(4) 1.1253(2) 0.19954(18) 0.0549(13) Uani 0.599(7) 1 d D U P B 1
H52A H -0.090333 1.130964 0.219412 0.066 Uiso 0.599(7) 1 calc R U P B 1
H52B H 0.007547 1.129596 0.213506 0.066 Uiso 0.599(7) 1 calc R U P B 1
C53 C -0.0780(4) 1.1703(2) 0.16656(17) 0.0599(15) Uani 0.599(7) 1 d D U P B 1
H53A H -0.139268 1.165156 0.151911 0.072 Uiso 0.599(7) 1 calc R U P B 1
H53B H -0.040398 1.165800 0.147256 0.072 Uiso 0.599(7) 1 calc R U P B 1
C54 C -0.0643(3) 1.23475(15) 0.18738(15) 0.1011(14) Uani 1 1 d D U . . .
H54A H -0.079177 1.265334 0.166657 0.152 Uiso 0.599(7) 1 calc R U P B 1
H54B H -0.101868 1.238678 0.206371 0.152 Uiso 0.599(7) 1 calc R U P B 1
H54C H -0.003422 1.239319 0.201736 0.152 Uiso 0.599(7) 1 calc R U P B 1
H54D H -0.100289 1.266399 0.194495 0.152 Uiso 0.401(7) 1 calc R U P B 2
H54E H -0.006802 1.235498 0.205816 0.152 Uiso 0.401(7) 1 calc R U P B 2
H54F H -0.057988 1.240596 0.159793 0.152 Uiso 0.401(7) 1 calc R U P B 2
C52X C -0.0434(5) 1.1332(3) 0.1787(3) 0.0458(16) Uani 0.401(7) 1 d D U P B 2
H52C H 0.014258 1.139801 0.196895 0.055 Uiso 0.401(7) 1 calc R U P B 2
H52D H -0.038793 1.143094 0.151038 0.055 Uiso 0.401(7) 1 calc R U P B 2
C53X C -0.1089(5) 1.1732(3) 0.1906(3) 0.068(2) Uani 0.401(7) 1 d D U P B 2
H53C H -0.114766 1.165166 0.218349 0.081 Uiso 0.401(7) 1 calc R U P B 2
H53D H -0.166508 1.170320 0.171827 0.081 Uiso 0.401(7) 1 calc R U P B 2
N1 N 0.2087(2) 1.04511(15) 0.24632(11) 0.0972(11) Uani 1 1 d . . . . .
C55 C 0.2629(3) 1.07754(17) 0.25655(10) 0.0815(11) Uani 1 1 d . . . . .
C56 C 0.3331(3) 1.1191(2) 0.26930(13) 0.132(2) Uani 1 1 d . . . . .
H56A H 0.338531 1.143853 0.246483 0.198 Uiso 1 1 calc R U . . .
H56B H 0.387533 1.097547 0.279327 0.198 Uiso 1 1 calc R U . . .
H56C H 0.320953 1.144141 0.290738 0.198 Uiso 1 1 calc R U . . .
N2 N -0.0925(2) 0.76848(18) 0.00507(10) 0.1028(12) Uani 1 1 d . . . . .
C57 C -0.08006(19) 0.78370(14) 0.03735(9) 0.0570(7) Uani 1 1 d . . . . .
C58 C -0.06383(19) 0.80291(12) 0.07843(8) 0.0518(6) Uani 1 1 d . . . . .
H58A H -0.001061 0.803542 0.089908 0.078 Uiso 1 1 calc R U . . .
H58B H -0.091731 0.775600 0.093828 0.078 Uiso 1 1 calc R U . . .
H58C H -0.087637 0.842679 0.079584 0.078 Uiso 1 1 calc R U . . .
N3 N 0.4400(3) 0.91383(18) 0.40925(17) 0.1305(18) Uani 1 1 d . . . . .
C59 C 0.5094(3) 0.90094(15) 0.42025(13) 0.0779(10) Uani 1 1 d . . . . .
C60 C 0.5976(3) 0.8848(2) 0.43387(17) 0.137(2) Uani 1 1 d . . . . .
H60A H 0.602510 0.853207 0.453867 0.205 Uiso 1 1 calc R U . . .
H60B H 0.631253 0.919150 0.446064 0.205 Uiso 1 1 calc R U . . .
H60C H 0.620147 0.870793 0.411116 0.205 Uiso 1 1 calc R U . . .
N4 N 0.4062(2) 1.07575(15) 0.18990(11) 0.0894(10) Uani 1 1 d . . . . .
C61 C 0.3567(2) 1.04437(16) 0.17278(12) 0.0714(9) Uani 1 1 d . . . . .
C62 C 0.2906(3) 1.0063(2) 0.15110(17) 0.138(2) Uani 1 1 d . . . . .
H62A H 0.254889 0.991978 0.169073 0.207 Uiso 1 1 calc R U . . .
H62B H 0.317401 0.972687 0.140554 0.207 Uiso 1 1 calc R U . . .
H62C H 0.253892 1.028154 0.128765 0.207 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O5 1.9134(16) 2 ?
Zn2 O5 1.9134(16) . ?
Zn2 O2 1.9955(14) 2 ?
Zn2 O2 1.9955(14) . ?
Zn2 Zn1 2.9507(3) . ?
Zn2 Zn1 2.9508(3) 2 ?
Zn1 O4 1.8755(15) . ?
Zn1 O5 1.9442(15) . ?
Zn1 O2 1.9889(14) . ?
Zn1 O3 2.2587(14) . ?
Zn1 O1 2.2756(14) . ?
O1 C1 1.402(2) . ?
O1 C45 1.445(3) . ?
O2 C12 1.358(2) . ?
O3 C23 1.400(2) . ?
O3 C50 1.449(2) . ?
O4 C34 1.337(3) . ?
O5 H5 0.92(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.384(3) . ?
C2 C44 1.519(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C7 1.533(3) . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.514(3) . ?
C7 C8 1.533(3) . ?
C7 C10 1.537(3) . ?
C7 C9 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.403(3) . ?
C12 C17 1.406(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C18 1.528(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(3) . ?
C18 C19 1.528(4) . ?
C18 C21 1.528(4) . ?
C18 C20 1.531(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.394(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 C29 1.533(3) . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.525(3) . ?
C29 C32 1.529(3) . ?
C29 C30 1.534(3) . ?
C29 C31 1.536(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.513(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.409(3) . ?
C34 C35 1.411(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(3) . ?
C37 C40 1.537(3) . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.515(3) . ?
C40 C42 1.524(3) . ?
C40 C41 1.524(3) . ?
C40 C43 1.531(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46X 1.316(13) . ?
C45 C46 1.508(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.542(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.470(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46X C47X 1.524(16) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C47X C48X 1.525(17) . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
C48X C49X 1.477(17) . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C49X H49D 0.9800 . ?
C49X H49E 0.9800 . ?
C49X H49F 0.9800 . ?
C50 C51 1.494(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.531(5) . ?
C51 C52X 1.632(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 C53 1.502(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.616(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C53X 1.576(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C52X C53X 1.501(9) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
N1 C55 1.122(4) . ?
C55 C56 1.444(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N2 C57 1.130(4) . ?
C57 C58 1.436(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N3 C59 1.115(5) . ?
C59 C60 1.412(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N4 C61 1.118(4) . ?
C61 C62 1.424(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn2 O5 139.02(10) 2 . ?
O5 Zn2 O2 82.52(6) 2 2 ?
O5 Zn2 O2 118.55(6) . 2 ?
O5 Zn2 O2 118.55(6) 2 . ?
O5 Zn2 O2 82.52(6) . . ?
O2 Zn2 O2 120.42(8) 2 . ?
O5 Zn2 Zn1 143.25(5) 2 . ?
O5 Zn2 Zn1 40.49(5) . . ?
O2 Zn2 Zn1 133.14(4) 2 . ?
O2 Zn2 Zn1 42.14(4) . . ?
O5 Zn2 Zn1 40.49(5) 2 2 ?
O5 Zn2 Zn1 143.25(5) . 2 ?
O2 Zn2 Zn1 42.13(4) 2 2 ?
O2 Zn2 Zn1 133.14(4) . 2 ?
Zn1 Zn2 Zn1 173.332(15) . 2 ?
O4 Zn1 O5 127.10(7) . . ?
O4 Zn1 O2 150.98(6) . . ?
O5 Zn1 O2 81.92(6) . . ?
O4 Zn1 O3 92.28(6) . . ?
O5 Zn1 O3 91.36(6) . . ?
O2 Zn1 O3 86.13(5) . . ?
O4 Zn1 O1 87.29(6) . . ?
O5 Zn1 O1 100.11(6) . . ?
O2 Zn1 O1 87.46(5) . . ?
O3 Zn1 O1 165.94(5) . . ?
O4 Zn1 Zn2 166.55(5) . . ?
O5 Zn1 Zn2 39.72(5) . . ?
O2 Zn1 Zn2 42.31(4) . . ?
O3 Zn1 Zn2 86.18(4) . . ?
O1 Zn1 Zn2 97.41(4) . . ?
C1 O1 C45 114.36(17) . . ?
C1 O1 Zn1 117.27(11) . . ?
C45 O1 Zn1 128.27(14) . . ?
C12 O2 Zn1 136.67(12) . . ?
C12 O2 Zn2 127.18(12) . . ?
Zn1 O2 Zn2 95.56(6) . . ?
C23 O3 C50 114.54(16) . . ?
C23 O3 Zn1 118.21(11) . . ?
C50 O3 Zn1 124.15(13) . . ?
C34 O4 Zn1 136.32(13) . . ?
Zn2 O5 Zn1 99.79(7) . . ?
Zn2 O5 H5 131.9(16) . . ?
Zn1 O5 H5 124.2(16) . . ?
C6 C1 O1 119.68(18) . . ?
C6 C1 C2 120.75(19) . . ?
O1 C1 C2 119.56(18) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C44 120.05(19) . . ?
C1 C2 C44 121.78(19) . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.06(19) . . ?
C5 C4 C7 122.7(2) . . ?
C3 C4 C7 120.24(19) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 118.81(19) . . ?
C1 C6 C11 122.29(18) . . ?
C5 C6 C11 118.90(18) . . ?
C8 C7 C4 111.90(18) . . ?
C8 C7 C10 108.4(2) . . ?
C4 C7 C10 110.18(19) . . ?
C8 C7 C9 108.4(2) . . ?
C4 C7 C9 108.67(19) . . ?
C10 C7 C9 109.29(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 112.12(16) . . ?
C6 C11 H11A 109.2 . . ?
C13 C11 H11A 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C13 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C13 119.82(18) . . ?
O2 C12 C17 120.53(18) . . ?
C13 C12 C17 119.63(18) . . ?
C14 C13 C12 119.22(19) . . ?
C14 C13 C11 120.35(18) . . ?
C12 C13 C11 120.39(18) . . ?
C13 C14 C15 122.58(19) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 116.83(19) . . ?
C16 C15 C18 123.2(2) . . ?
C14 C15 C18 120.0(2) . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 119.11(19) . . ?
C16 C17 C22 119.63(19) . . ?
C12 C17 C22 121.17(18) . . ?
C15 C18 C19 108.8(2) . . ?
C15 C18 C21 111.8(2) . . ?
C19 C18 C21 108.8(2) . . ?
C15 C18 C20 109.6(2) . . ?
C19 C18 C20 108.8(3) . . ?
C21 C18 C20 108.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 109.97(16) . . ?
C24 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C24 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C28 C23 C24 121.64(19) . . ?
C28 C23 O3 119.61(18) . . ?
C24 C23 O3 118.69(18) . . ?
C25 C24 C23 117.87(19) . . ?
C25 C24 C22 119.67(19) . . ?
C23 C24 C22 122.27(19) . . ?
C24 C25 C26 122.7(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 117.23(19) . . ?
C27 C26 C29 123.1(2) . . ?
C25 C26 C29 119.7(2) . . ?
C26 C27 C28 122.3(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 117.97(19) . . ?
C23 C28 C33 122.57(19) . . ?
C27 C28 C33 119.33(19) . . ?
C32 C29 C26 112.26(19) . . ?
C32 C29 C30 108.5(2) . . ?
C26 C29 C30 109.52(19) . . ?
C32 C29 C31 108.5(2) . . ?
C26 C29 C31 108.78(18) . . ?
C30 C29 C31 109.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 111.71(17) . . ?
C35 C33 H33A 109.3 . . ?
C28 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
C28 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C39 121.26(19) . . ?
O4 C34 C35 120.93(19) . . ?
C39 C34 C35 117.76(19) . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 C33 119.85(19) . . ?
C34 C35 C33 120.14(19) . . ?
C37 C36 C35 122.9(2) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 116.2(2) . . ?
C36 C37 C40 122.35(19) . . ?
C38 C37 C40 121.46(19) . . ?
C39 C38 C37 122.9(2) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C34 120.19(19) . . ?
C38 C39 C44 119.92(19) . . ?
C34 C39 C44 119.73(19) . . ?
C42 C40 C41 108.5(2) . . ?
C42 C40 C43 108.9(2) . . ?
C41 C40 C43 107.6(2) . . ?
C42 C40 C37 109.0(2) . . ?
C41 C40 C37 111.81(19) . . ?
C43 C40 C37 110.94(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 109.45(17) . . ?
C39 C44 H44A 109.8 . . ?
C2 C44 H44A 109.8 . . ?
C39 C44 H44B 109.8 . . ?
C2 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C46X C45 O1 146.2(9) . . ?
O1 C45 C46 109.6(2) . . ?
O1 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O1 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C46X C45 H45C 100.3 . . ?
O1 C45 H45C 100.3 . . ?
C46X C45 H45D 100.3 . . ?
O1 C45 H45D 100.3 . . ?
H45C C45 H45D 104.3 . . ?
C47 C46 C45 114.0(3) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 114.5(3) . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C48 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 115.1(4) . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C46X C47X 100.1(13) . . ?
C45 C46X H46C 111.8 . . ?
C47X C46X H46C 111.8 . . ?
C45 C46X H46D 111.8 . . ?
C47X C46X H46D 111.8 . . ?
H46C C46X H46D 109.5 . . ?
C46X C47X C48X 113.0(15) . . ?
C46X C47X H47C 109.0 . . ?
C48X C47X H47C 109.0 . . ?
C46X C47X H47D 109.0 . . ?
C48X C47X H47D 109.0 . . ?
H47C C47X H47D 107.8 . . ?
C49X C48X C47X 113.9(15) . . ?
C49X C48X H48C 108.8 . . ?
C47X C48X H48C 108.8 . . ?
C49X C48X H48D 108.8 . . ?
C47X C48X H48D 108.8 . . ?
H48C C48X H48D 107.7 . . ?
C48X C49X H49D 109.5 . . ?
C48X C49X H49E 109.5 . . ?
H49D C49X H49E 109.5 . . ?
C48X C49X H49F 109.5 . . ?
H49D C49X H49F 109.5 . . ?
H49E C49X H49F 109.5 . . ?
O3 C50 C51 112.5(2) . . ?
O3 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
O3 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 117.9(3) . . ?
C50 C51 C52X 97.5(3) . . ?
C50 C51 H51A 107.8 . . ?
C52 C51 H51A 107.8 . . ?
C50 C51 H51B 107.8 . . ?
C52 C51 H51B 107.8 . . ?
H51A C51 H51B 107.2 . . ?
C50 C51 H51C 112.3 . . ?
C52X C51 H51C 112.3 . . ?
C50 C51 H51D 112.3 . . ?
C52X C51 H51D 112.3 . . ?
H51C C51 H51D 109.9 . . ?
C53 C52 C51 108.0(4) . . ?
C53 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 107.2(4) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53X C54 H54D 109.5 . . ?
C53X C54 H54E 109.5 . . ?
H54D C54 H54E 109.5 . . ?
C53X C54 H54F 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53X C52X C51 111.5(6) . . ?
C53X C52X H52C 109.3 . . ?
C51 C52X H52C 109.3 . . ?
C53X C52X H52D 109.3 . . ?
C51 C52X H52D 109.3 . . ?
H52C C52X H52D 108.0 . . ?
C52X C53X C54 99.5(6) . . ?
C52X C53X H53C 111.9 . . ?
C54 C53X H53C 111.9 . . ?
C52X C53X H53D 111.9 . . ?
C54 C53X H53D 111.9 . . ?
H53C C53X H53D 109.6 . . ?
N1 C55 C56 179.3(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 C58 179.7(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 C60 179.5(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 177.3(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
O5 Zn1 O4 C34 -174.77(18) . . . . ?
O2 Zn1 O4 C34 4.8(3) . . . . ?
O3 Zn1 O4 C34 -81.34(19) . . . . ?
O1 Zn1 O4 C34 84.59(19) . . . . ?
Zn2 Zn1 O4 C34 -164.46(15) . . . . ?
C45 O1 C1 C6 95.6(2) . . . . ?
Zn1 O1 C1 C6 -87.74(19) . . . . ?
C45 O1 C1 C2 -85.5(2) . . . . ?
Zn1 O1 C1 C2 91.23(19) . . . . ?
C6 C1 C2 C3 -6.8(3) . . . . ?
O1 C1 C2 C3 174.24(18) . . . . ?
C6 C1 C2 C44 167.28(19) . . . . ?
O1 C1 C2 C44 -11.7(3) . . . . ?
C1 C2 C3 C4 3.1(3) . . . . ?
C44 C2 C3 C4 -171.12(19) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C7 -175.5(2) . . . . ?
C3 C4 C5 C6 -3.8(3) . . . . ?
C7 C4 C5 C6 173.79(19) . . . . ?
O1 C1 C6 C5 -175.80(17) . . . . ?
C2 C1 C6 C5 5.2(3) . . . . ?
O1 C1 C6 C11 4.5(3) . . . . ?
C2 C1 C6 C11 -174.45(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C11 179.94(19) . . . . ?
C5 C4 C7 C8 6.9(3) . . . . ?
C3 C4 C7 C8 -175.5(2) . . . . ?
C5 C4 C7 C10 127.5(2) . . . . ?
C3 C4 C7 C10 -54.9(3) . . . . ?
C5 C4 C7 C9 -112.8(2) . . . . ?
C3 C4 C7 C9 64.8(3) . . . . ?
C1 C6 C11 C13 100.6(2) . . . . ?
C5 C6 C11 C13 -79.1(2) . . . . ?
Zn1 O2 C12 C13 89.9(2) . . . . ?
Zn2 O2 C12 C13 -101.25(19) . . . . ?
Zn1 O2 C12 C17 -91.1(2) . . . . ?
Zn2 O2 C12 C17 77.7(2) . . . . ?
O2 C12 C13 C14 178.89(17) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
O2 C12 C13 C11 -3.4(3) . . . . ?
C17 C12 C13 C11 177.61(17) . . . . ?
C6 C11 C13 C14 88.8(2) . . . . ?
C6 C11 C13 C12 -88.9(2) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C11 C13 C14 C15 -177.20(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C18 178.7(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C18 C15 C16 C17 -179.0(2) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C15 C16 C17 C22 176.66(19) . . . . ?
O2 C12 C17 C16 -179.16(17) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
O2 C12 C17 C22 4.3(3) . . . . ?
C13 C12 C17 C22 -176.72(18) . . . . ?
C16 C15 C18 C19 116.8(3) . . . . ?
C14 C15 C18 C19 -62.5(3) . . . . ?
C16 C15 C18 C21 -3.4(3) . . . . ?
C14 C15 C18 C21 177.4(2) . . . . ?
C16 C15 C18 C20 -124.3(3) . . . . ?
C14 C15 C18 C20 56.4(3) . . . . ?
C16 C17 C22 C24 -88.4(2) . . . . ?
C12 C17 C22 C24 88.1(2) . . . . ?
C50 O3 C23 C28 76.7(2) . . . . ?
Zn1 O3 C23 C28 -84.3(2) . . . . ?
C50 O3 C23 C24 -106.2(2) . . . . ?
Zn1 O3 C23 C24 92.88(19) . . . . ?
C28 C23 C24 C25 -6.3(3) . . . . ?
O3 C23 C24 C25 176.61(18) . . . . ?
C28 C23 C24 C22 168.85(19) . . . . ?
O3 C23 C24 C22 -8.2(3) . . . . ?
C17 C22 C24 C25 78.5(2) . . . . ?
C17 C22 C24 C23 -96.5(2) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C22 C24 C25 C26 -173.49(19) . . . . ?
C24 C25 C26 C27 2.6(3) . . . . ?
C24 C25 C26 C29 -178.21(19) . . . . ?
C25 C26 C27 C28 -2.8(3) . . . . ?
C29 C26 C27 C28 178.0(2) . . . . ?
C24 C23 C28 C27 6.1(3) . . . . ?
O3 C23 C28 C27 -176.82(18) . . . . ?
C24 C23 C28 C33 -169.79(19) . . . . ?
O3 C23 C28 C33 7.3(3) . . . . ?
C26 C27 C28 C23 -1.4(3) . . . . ?
C26 C27 C28 C33 174.65(19) . . . . ?
C27 C26 C29 C32 -2.1(3) . . . . ?
C25 C26 C29 C32 178.8(2) . . . . ?
C27 C26 C29 C30 118.5(2) . . . . ?
C25 C26 C29 C30 -60.6(3) . . . . ?
C27 C26 C29 C31 -122.2(2) . . . . ?
C25 C26 C29 C31 58.7(3) . . . . ?
C23 C28 C33 C35 98.0(2) . . . . ?
C27 C28 C33 C35 -77.9(2) . . . . ?
Zn1 O4 C34 C39 -95.8(2) . . . . ?
Zn1 O4 C34 C35 86.9(2) . . . . ?
O4 C34 C35 C36 -179.77(19) . . . . ?
C39 C34 C35 C36 2.8(3) . . . . ?
O4 C34 C35 C33 -1.4(3) . . . . ?
C39 C34 C35 C33 -178.81(18) . . . . ?
C28 C33 C35 C36 86.8(2) . . . . ?
C28 C33 C35 C34 -91.5(2) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C33 C35 C36 C37 -179.8(2) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C35 C36 C37 C40 -179.1(2) . . . . ?
C36 C37 C38 C39 1.7(3) . . . . ?
C40 C37 C38 C39 180.0(2) . . . . ?
C37 C38 C39 C34 -0.3(3) . . . . ?
C37 C38 C39 C44 175.07(19) . . . . ?
O4 C34 C39 C38 -179.41(18) . . . . ?
C35 C34 C39 C38 -2.0(3) . . . . ?
O4 C34 C39 C44 5.2(3) . . . . ?
C35 C34 C39 C44 -177.38(18) . . . . ?
C36 C37 C40 C42 102.1(3) . . . . ?
C38 C37 C40 C42 -76.0(3) . . . . ?
C36 C37 C40 C41 -17.9(3) . . . . ?
C38 C37 C40 C41 164.0(2) . . . . ?
C36 C37 C40 C43 -138.0(2) . . . . ?
C38 C37 C40 C43 43.8(3) . . . . ?
C38 C39 C44 C2 -87.1(2) . . . . ?
C34 C39 C44 C2 88.3(2) . . . . ?
C3 C2 C44 C39 79.5(2) . . . . ?
C1 C2 C44 C39 -94.5(2) . . . . ?
C1 O1 C45 C46X 81.5(14) . . . . ?
Zn1 O1 C45 C46X -94.8(14) . . . . ?
C1 O1 C45 C46 147.6(2) . . . . ?
Zn1 O1 C45 C46 -28.7(3) . . . . ?
O1 C45 C46 C47 -169.3(3) . . . . ?
C45 C46 C47 C48 -175.5(3) . . . . ?
C46 C47 C48 C49 -175.1(4) . . . . ?
O1 C45 C46X C47X 66.8(19) . . . . ?
C45 C46X C47X C48X 110(2) . . . . ?
C46X C47X C48X C49X 167.6(19) . . . . ?
C23 O3 C50 C51 83.0(3) . . . . ?
Zn1 O3 C50 C51 -117.4(2) . . . . ?
O3 C50 C51 C52 167.5(3) . . . . ?
O3 C50 C51 C52X -171.0(3) . . . . ?
C50 C51 C52 C53 81.0(5) . . . . ?
C51 C52 C53 C54 177.8(4) . . . . ?
C50 C51 C52X C53X 171.7(6) . . . . ?
C51 C52X C53X C54 178.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 N1 0.92(3) 1.98(3) 2.890(3) 170(2) . yes
C46 H46B O5 0.99 2.47 3.267(4) 137.6 . yes
C62 H62A O4 0.98 2.50 3.061(4) 116.4 . yes

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_1dot7andahalfMeCN
_database_code_depnum_ccdc_archive 'CCDC 2133113'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H122 O12 Zn3, 7.5(C2 H3 N)'
_chemical_formula_sum            'C111 H144.50 N7.50 O12 Zn3'
_chemical_formula_weight         1971.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.65096(9)
_cell_length_b                   23.45772(11)
_cell_length_c                   25.30949(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.0808(11)
_cell_angle_gamma                90
_cell_volume                     10691.77(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    95120
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      70.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             4196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_collimation    0.3
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            220385
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         70.446
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20336
_reflns_number_gt                18518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+6.7220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20336
_refine_ls_number_parameters     1164
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80230(2) 0.31408(2) 0.67370(2) 0.03482(7) Uani 1 1 d . . . . .
Zn2 Zn 0.67922(2) 0.34930(2) 0.73653(2) 0.03546(7) Uani 1 1 d . . . . .
Zn3 Zn 0.54930(2) 0.37253(2) 0.79719(2) 0.03452(7) Uani 1 1 d . . . . .
O1 O 0.77686(7) 0.36712(6) 0.72650(5) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.85196(7) 0.25707(6) 0.74180(5) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.86282(8) 0.28730(6) 0.63087(6) 0.0400(3) Uani 1 1 d . . . . .
O4 O 0.77287(7) 0.38453(6) 0.61050(5) 0.0372(3) Uani 1 1 d . . . . .
O5 O 0.71227(8) 0.26786(6) 0.64540(6) 0.0433(3) Uani 1 1 d . . . . .
O6 O 0.62105(8) 0.31554(7) 0.66819(7) 0.0477(4) Uani 1 1 d . . . . .
O7 O 0.47565(7) 0.37338(6) 0.83550(6) 0.0388(3) Uani 1 1 d . . . . .
O8 O 0.63115(7) 0.40268(6) 0.87472(5) 0.0347(3) Uani 1 1 d . . . . .
O9 O 0.61598(7) 0.40675(6) 0.75635(5) 0.0346(3) Uani 1 1 d . . . . .
O10 O 0.46643(7) 0.36228(6) 0.71946(6) 0.0361(3) Uani 1 1 d . . . . .
O11 O 0.58109(8) 0.29247(6) 0.80589(6) 0.0433(3) Uani 1 1 d . . . . .
O12 O 0.69429(8) 0.28911(6) 0.79145(7) 0.0456(3) Uani 1 1 d . . . . .
C1 C 0.82117(10) 0.40854(8) 0.75756(8) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.81818(10) 0.46463(8) 0.73709(8) 0.0342(4) Uani 1 1 d . . . . .
C3 C 0.86229(11) 0.50585(8) 0.76861(9) 0.0371(4) Uani 1 1 d . . . . .
H3 H 0.860021 0.543630 0.754756 0.045 Uiso 1 1 calc R U . . .
C4 C 0.90981(11) 0.49456(9) 0.81962(9) 0.0405(5) Uani 1 1 d . . . . .
C5 C 0.91053(11) 0.43890(9) 0.83927(9) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.941691 0.430150 0.874422 0.045 Uiso 1 1 calc R U . . .
C6 C 0.86709(10) 0.39569(8) 0.80908(8) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.96117(13) 0.54183(10) 0.84956(11) 0.0520(6) Uani 1 1 d . . . . .
C8 C 1.01469(15) 0.55904(12) 0.81415(14) 0.0654(7) Uani 1 1 d . . . . .
H8A H 1.048806 0.588691 0.833130 0.098 Uiso 1 1 calc R U . . .
H8B H 0.985717 0.573649 0.778742 0.098 Uiso 1 1 calc R U . . .
H8C H 1.043187 0.525612 0.808300 0.098 Uiso 1 1 calc R U . . .
C9 C 1.00873(16) 0.52232(12) 0.90453(13) 0.0684(8) Uani 1 1 d . . . . .
H9A H 0.976782 0.512180 0.928307 0.103 Uiso 1 1 calc R U . . .
H9B H 1.042341 0.553180 0.921434 0.103 Uiso 1 1 calc R U . . .
H9C H 1.037875 0.488970 0.899453 0.103 Uiso 1 1 calc R U . . .
C10 C 0.91532(14) 0.59468(10) 0.85690(10) 0.0495(5) Uani 1 1 d . . . . .
H10A H 0.880589 0.584248 0.878443 0.074 Uiso 1 1 calc R U . . .
H10B H 0.887474 0.608676 0.820929 0.074 Uiso 1 1 calc R U . . .
H10C H 0.948793 0.624645 0.875991 0.074 Uiso 1 1 calc R U . . .
C11 C 0.87461(11) 0.33519(8) 0.83205(8) 0.0349(4) Uani 1 1 d . . . . .
H11A H 0.884382 0.336575 0.872391 0.042 Uiso 1 1 calc R U . . .
H11B H 0.827658 0.314122 0.817337 0.042 Uiso 1 1 calc R U . . .
C12 C 0.92545(11) 0.26896(8) 0.77069(8) 0.0339(4) Uani 1 1 d . . . . .
C13 C 0.93813(11) 0.30434(8) 0.81640(8) 0.0337(4) Uani 1 1 d . . . . .
C14 C 1.01149(11) 0.31489(8) 0.84508(8) 0.0364(4) Uani 1 1 d . . . . .
H14 H 1.021011 0.338249 0.876804 0.044 Uiso 1 1 calc R U . . .
C15 C 1.07157(11) 0.29209(9) 0.82854(8) 0.0380(4) Uani 1 1 d . . . . .
C16 C 1.05571(11) 0.25887(9) 0.78176(8) 0.0376(4) Uani 1 1 d . . . . .
H16 H 1.095828 0.243572 0.769627 0.045 Uiso 1 1 calc R U . . .
C17 C 0.98357(11) 0.24691(8) 0.75173(8) 0.0346(4) Uani 1 1 d . . . . .
C18 C 1.15170(12) 0.30494(10) 0.86124(9) 0.0452(5) Uani 1 1 d . . . . .
C19 C 1.20825(16) 0.2827(2) 0.83244(18) 0.1100(16) Uani 1 1 d . . . . .
H19A H 1.199108 0.300185 0.796116 0.165 Uiso 1 1 calc R U . . .
H19B H 1.203646 0.241226 0.828634 0.165 Uiso 1 1 calc R U . . .
H19C H 1.258423 0.292487 0.854029 0.165 Uiso 1 1 calc R U . . .
C20 C 1.1651(2) 0.27639(15) 0.91690(14) 0.0944(13) Uani 1 1 d . . . . .
H20A H 1.217638 0.279782 0.936455 0.142 Uiso 1 1 calc R U . . .
H20B H 1.151527 0.236007 0.911982 0.142 Uiso 1 1 calc R U . . .
H20C H 1.134617 0.294997 0.938136 0.142 Uiso 1 1 calc R U . . .
C21 C 1.16380(14) 0.36858(11) 0.86846(12) 0.0589(6) Uani 1 1 d . . . . .
H21A H 1.215617 0.376032 0.888008 0.088 Uiso 1 1 calc R U . . .
H21B H 1.130967 0.383920 0.889578 0.088 Uiso 1 1 calc R U . . .
H21C H 1.152655 0.386982 0.832484 0.088 Uiso 1 1 calc R U . . .
C22 C 0.97146(12) 0.21566(8) 0.69753(8) 0.0370(4) Uani 1 1 d . . . . .
H22A H 1.004477 0.181972 0.702094 0.044 Uiso 1 1 calc R U . . .
H22B H 0.919420 0.202258 0.685343 0.044 Uiso 1 1 calc R U . . .
C23 C 0.93152(11) 0.29135(8) 0.62501(8) 0.0353(4) Uani 1 1 d . . . . .
C24 C 0.98800(11) 0.25539(8) 0.65486(8) 0.0356(4) Uani 1 1 d . . . . .
C25 C 1.05922(11) 0.25905(9) 0.64750(8) 0.0371(4) Uani 1 1 d . . . . .
H25 H 1.096788 0.234588 0.668122 0.044 Uiso 1 1 calc R U . . .
C26 C 1.07737(11) 0.29738(9) 0.61089(8) 0.0382(4) Uani 1 1 d . . . . .
C27 C 1.02012(12) 0.33172(9) 0.58064(8) 0.0385(4) Uani 1 1 d . . . . .
H27 H 1.030754 0.357709 0.554897 0.046 Uiso 1 1 calc R U . . .
C28 C 0.94813(12) 0.32941(9) 0.58668(8) 0.0370(4) Uani 1 1 d . . . . .
C29 C 1.15624(12) 0.30119(10) 0.60300(9) 0.0445(5) Uani 1 1 d . . . . .
C30 C 1.15668(14) 0.27823(12) 0.54672(11) 0.0583(6) Uani 1 1 d . . . . .
H30A H 1.144103 0.237589 0.544686 0.087 Uiso 1 1 calc R U . . .
H30B H 1.206168 0.283356 0.540821 0.087 Uiso 1 1 calc R U . . .
H30C H 1.120058 0.299000 0.518494 0.087 Uiso 1 1 calc R U . . .
C31 C 1.18133(16) 0.36383(12) 0.60681(13) 0.0631(7) Uani 1 1 d . . . . .
H31A H 1.150058 0.385318 0.576163 0.095 Uiso 1 1 calc R U . . .
H31B H 1.233225 0.365931 0.605278 0.095 Uiso 1 1 calc R U . . .
H31C H 1.176684 0.380154 0.641403 0.095 Uiso 1 1 calc R U . . .
C32 C 1.21311(14) 0.26800(14) 0.64670(12) 0.0653(7) Uani 1 1 d . . . . .
H32A H 1.212568 0.282025 0.683070 0.098 Uiso 1 1 calc R U . . .
H32B H 1.262733 0.273362 0.641118 0.098 Uiso 1 1 calc R U . . .
H32C H 1.200438 0.227375 0.643894 0.098 Uiso 1 1 calc R U . . .
C33 C 0.88700(12) 0.36708(9) 0.55250(8) 0.0400(4) Uani 1 1 d . . . . .
H33A H 0.898802 0.376115 0.517494 0.048 Uiso 1 1 calc R U . . .
H33B H 0.839613 0.345689 0.543890 0.048 Uiso 1 1 calc R U . . .
C34 C 0.82359(11) 0.42870(8) 0.61035(8) 0.0359(4) Uani 1 1 d . . . . .
C35 C 0.87702(12) 0.42236(9) 0.58095(8) 0.0383(4) Uani 1 1 d . . . . .
C36 C 0.92408(12) 0.46850(9) 0.58023(9) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.960997 0.464716 0.560732 0.051 Uiso 1 1 calc R U . . .
C37 C 0.91938(12) 0.51961(9) 0.60670(9) 0.0436(5) Uani 1 1 d . . . . .
C38 C 0.86699(12) 0.52251(9) 0.63759(9) 0.0421(5) Uani 1 1 d . . . . .
H38 H 0.863684 0.556513 0.657206 0.050 Uiso 1 1 calc R U . . .
C39 C 0.81975(11) 0.47751(9) 0.64057(8) 0.0369(4) Uani 1 1 d . . . . .
C40 C 0.96994(14) 0.57055(10) 0.60441(11) 0.0523(6) Uani 1 1 d D U . . .
C41 C 1.0318(5) 0.5581(3) 0.5755(5) 0.084(2) Uani 0.500(9) 1 d D U P A 1
H41A H 1.062485 0.526395 0.593914 0.126 Uiso 0.500(9) 1 calc R U P A 1
H41B H 1.009286 0.548015 0.537198 0.126 Uiso 0.500(9) 1 calc R U P A 1
H41C H 1.062824 0.592126 0.577051 0.126 Uiso 0.500(9) 1 calc R U P A 1
C42 C 0.9212(5) 0.6192(4) 0.5774(5) 0.098(3) Uani 0.500(9) 1 d D U P A 1
H42A H 0.952132 0.652515 0.575329 0.146 Uiso 0.500(9) 1 calc R U P A 1
H42B H 0.893704 0.607976 0.540344 0.146 Uiso 0.500(9) 1 calc R U P A 1
H42C H 0.886081 0.628851 0.598835 0.146 Uiso 0.500(9) 1 calc R U P A 1
C43 C 1.0156(5) 0.5895(4) 0.6625(3) 0.081(2) Uani 0.500(9) 1 d D U P A 1
H43A H 1.047341 0.557981 0.680219 0.121 Uiso 0.500(9) 1 calc R U P A 1
H43B H 1.046540 0.622376 0.659193 0.121 Uiso 0.500(9) 1 calc R U P A 1
H43C H 0.981542 0.600032 0.684550 0.121 Uiso 0.500(9) 1 calc R U P A 1
C41X C 0.9885(5) 0.5710(3) 0.5490(2) 0.0659(17) Uani 0.500(9) 1 d D U P A 2
H41D H 0.942798 0.575810 0.519754 0.099 Uiso 0.500(9) 1 calc R U P A 2
H41E H 1.022455 0.602652 0.547939 0.099 Uiso 0.500(9) 1 calc R U P A 2
H41F H 1.012286 0.534916 0.543892 0.099 Uiso 0.500(9) 1 calc R U P A 2
C42X C 0.9342(5) 0.6276(3) 0.6133(5) 0.086(3) Uani 0.500(9) 1 d D U P A 2
H42D H 0.888797 0.633445 0.583879 0.129 Uiso 0.500(9) 1 calc R U P A 2
H42E H 0.921793 0.626907 0.648602 0.129 Uiso 0.500(9) 1 calc R U P A 2
H42F H 0.969054 0.658729 0.612971 0.129 Uiso 0.500(9) 1 calc R U P A 2
C43X C 1.0377(4) 0.5634(4) 0.6493(3) 0.0697(18) Uani 0.500(9) 1 d D U P A 2
H43D H 1.024564 0.563209 0.684353 0.105 Uiso 0.500(9) 1 calc R U P A 2
H43E H 1.061666 0.527257 0.644660 0.105 Uiso 0.500(9) 1 calc R U P A 2
H43F H 1.071835 0.594993 0.648706 0.105 Uiso 0.500(9) 1 calc R U P A 2
C44 C 0.77167(11) 0.47989(9) 0.68054(8) 0.0366(4) Uani 1 1 d . . . . .
H44A H 0.750935 0.518703 0.680863 0.044 Uiso 1 1 calc R U . . .
H44B H 0.729819 0.452772 0.669110 0.044 Uiso 1 1 calc R U . . .
C45 C 0.82250(13) 0.20576(9) 0.75987(10) 0.0448(5) Uani 1 1 d . . . . .
H45A H 0.853078 0.173079 0.755306 0.067 Uiso 1 1 calc R U . . .
H45B H 0.771371 0.199845 0.737999 0.067 Uiso 1 1 calc R U . . .
H45C H 0.823095 0.209574 0.798535 0.067 Uiso 1 1 calc R U . . .
C46 C 0.70497(13) 0.39006(12) 0.56828(10) 0.0539(6) Uani 1 1 d . . . . .
H46A H 0.677616 0.423520 0.575627 0.081 Uiso 1 1 calc R U . . .
H46B H 0.674626 0.355816 0.567567 0.081 Uiso 1 1 calc R U . . .
H46C H 0.716290 0.394606 0.532816 0.081 Uiso 1 1 calc R U . . .
C47 C 0.64500(12) 0.27703(9) 0.64199(9) 0.0400(4) Uani 1 1 d . . . . .
C48 C 0.58828(13) 0.23984(11) 0.60514(10) 0.0504(5) Uani 1 1 d . . . . .
H48A H 0.607601 0.226159 0.574943 0.076 Uiso 1 1 calc R U . . .
H48B H 0.542743 0.261775 0.590414 0.076 Uiso 1 1 calc R U . . .
H48C H 0.577327 0.207205 0.625932 0.076 Uiso 1 1 calc R U . . .
C49 C 0.42889(10) 0.41255(8) 0.84656(8) 0.0346(4) Uani 1 1 d . . . . .
C50 C 0.35797(11) 0.42072(9) 0.81090(8) 0.0359(4) Uani 1 1 d . . . . .
C51 C 0.31131(11) 0.46203(9) 0.82303(9) 0.0384(4) Uani 1 1 d . . . . .
H51 H 0.263775 0.467467 0.798442 0.046 Uiso 1 1 calc R U . . .
C52 C 0.33161(11) 0.49600(9) 0.87011(9) 0.0390(4) Uani 1 1 d . . . . .
C53 C 0.40046(11) 0.48506(9) 0.90618(8) 0.0380(4) Uani 1 1 d . . . . .
H53 H 0.414956 0.506353 0.939174 0.046 Uiso 1 1 calc R U . . .
C54 C 0.44894(11) 0.44387(9) 0.89557(8) 0.0353(4) Uani 1 1 d . . . . .
C55 C 0.28015(12) 0.54241(10) 0.88186(10) 0.0462(5) Uani 1 1 d D U . . .
C56 C 0.2157(4) 0.5559(4) 0.8311(3) 0.083(2) Uani 0.565(9) 1 d D U P B 1
H56A H 0.186507 0.521254 0.819336 0.125 Uiso 0.565(9) 1 calc R U P B 1
H56B H 0.183836 0.585355 0.840385 0.125 Uiso 0.565(9) 1 calc R U P B 1
H56C H 0.236006 0.569535 0.801345 0.125 Uiso 0.565(9) 1 calc R U P B 1
C57 C 0.2474(4) 0.5226(2) 0.9278(3) 0.0663(16) Uani 0.565(9) 1 d D U P B 1
H57A H 0.219061 0.487438 0.916760 0.100 Uiso 0.565(9) 1 calc R U P B 1
H57B H 0.287589 0.515341 0.960750 0.100 Uiso 0.565(9) 1 calc R U P B 1
H57C H 0.214471 0.552184 0.935536 0.100 Uiso 0.565(9) 1 calc R U P B 1
C58 C 0.3240(3) 0.5967(2) 0.8988(4) 0.0740(19) Uani 0.565(9) 1 d D U P B 1
H58A H 0.345058 0.609432 0.869173 0.111 Uiso 0.565(9) 1 calc R U P B 1
H58B H 0.291088 0.626349 0.906549 0.111 Uiso 0.565(9) 1 calc R U P B 1
H58C H 0.364206 0.589505 0.931762 0.111 Uiso 0.565(9) 1 calc R U P B 1
C56X C 0.2552(6) 0.5816(3) 0.8335(3) 0.066(2) Uani 0.435(9) 1 d D U P B 2
H56D H 0.298579 0.599585 0.825506 0.099 Uiso 0.435(9) 1 calc R U P B 2
H56E H 0.228085 0.559592 0.801587 0.099 Uiso 0.435(9) 1 calc R U P B 2
H56F H 0.222521 0.611044 0.841851 0.099 Uiso 0.435(9) 1 calc R U P B 2
C57X C 0.2128(4) 0.5141(3) 0.8947(4) 0.0565(19) Uani 0.435(9) 1 d D U P B 2
H57D H 0.229438 0.488631 0.926190 0.085 Uiso 0.435(9) 1 calc R U P B 2
H57E H 0.180077 0.543430 0.903127 0.085 Uiso 0.435(9) 1 calc R U P B 2
H57F H 0.185641 0.491977 0.862862 0.085 Uiso 0.435(9) 1 calc R U P B 2
C58X C 0.3173(4) 0.5787(3) 0.9328(3) 0.063(2) Uani 0.435(9) 1 d D U P B 2
H58D H 0.333890 0.553674 0.964689 0.095 Uiso 0.435(9) 1 calc R U P B 2
H58E H 0.360127 0.598957 0.926267 0.095 Uiso 0.435(9) 1 calc R U P B 2
H58F H 0.281416 0.606331 0.939720 0.095 Uiso 0.435(9) 1 calc R U P B 2
C59 C 0.52502(11) 0.43561(9) 0.93483(8) 0.0367(4) Uani 1 1 d . . . . .
H59A H 0.521895 0.442369 0.972776 0.055 Uiso 1 1 calc R U . . .
H59B H 0.541630 0.395839 0.932378 0.055 Uiso 1 1 calc R U . . .
C60 C 0.62850(10) 0.46002(8) 0.88957(8) 0.0327(4) Uani 1 1 d . . . . .
C61 C 0.58101(10) 0.47624(9) 0.92146(8) 0.0343(4) Uani 1 1 d . . . . .
C62 C 0.58211(11) 0.53321(9) 0.93724(8) 0.0391(4) Uani 1 1 d . . . . .
H62 H 0.550366 0.544823 0.959132 0.047 Uiso 1 1 calc R U . . .
C63 C 0.62773(12) 0.57396(9) 0.92236(8) 0.0392(4) Uani 1 1 d . . . . .
C64 C 0.67175(11) 0.55563(9) 0.88864(8) 0.0375(4) Uani 1 1 d . . . . .
H64 H 0.702534 0.582601 0.877102 0.045 Uiso 1 1 calc R U . . .
C65 C 0.67222(10) 0.49939(9) 0.87133(8) 0.0338(4) Uani 1 1 d . . . . .
C66 C 0.62959(14) 0.63556(10) 0.94188(10) 0.0510(5) Uani 1 1 d D U . . .
C67 C 0.5668(5) 0.6506(2) 0.9674(3) 0.0786(19) Uani 0.565(5) 1 d D U P C 1
H67A H 0.519543 0.637372 0.943455 0.118 Uiso 0.565(5) 1 calc R U P C 1
H67B H 0.575229 0.632065 1.003162 0.118 Uiso 0.565(5) 1 calc R U P C 1
H67C H 0.564979 0.692003 0.971892 0.118 Uiso 0.565(5) 1 calc R U P C 1
C68 C 0.7033(3) 0.6526(2) 0.9730(3) 0.087(2) Uani 0.565(5) 1 d D U P C 1
H68A H 0.739804 0.641128 0.953280 0.131 Uiso 0.565(5) 1 calc R U P C 1
H68B H 0.704855 0.694127 0.977673 0.131 Uiso 0.565(5) 1 calc R U P C 1
H68C H 0.715105 0.634189 1.008942 0.131 Uiso 0.565(5) 1 calc R U P C 1
C69 C 0.6109(3) 0.67637(17) 0.88691(18) 0.0511(11) Uani 0.565(5) 1 d D U P C 1
H69A H 0.561371 0.667037 0.863821 0.077 Uiso 0.565(5) 1 calc R U P C 1
H69B H 0.612125 0.716484 0.897916 0.077 Uiso 0.565(5) 1 calc R U P C 1
H69C H 0.647927 0.669818 0.866329 0.077 Uiso 0.565(5) 1 calc R U P C 1
C67X C 0.5557(3) 0.6571(3) 0.9362(3) 0.0607(19) Uani 0.435(5) 1 d D U P C 2
H67D H 0.526559 0.628856 0.950241 0.091 Uiso 0.435(5) 1 calc R U P C 2
H67E H 0.558282 0.692578 0.957124 0.091 Uiso 0.435(5) 1 calc R U P C 2
H67F H 0.531977 0.664573 0.897545 0.091 Uiso 0.435(5) 1 calc R U P C 2
C68X C 0.6681(3) 0.6302(2) 1.0088(2) 0.0520(15) Uani 0.435(5) 1 d D U P C 2
H68D H 0.718860 0.615658 1.015005 0.078 Uiso 0.435(5) 1 calc R U P C 2
H68E H 0.669300 0.667903 1.025748 0.078 Uiso 0.435(5) 1 calc R U P C 2
H68F H 0.638852 0.604045 1.024989 0.078 Uiso 0.435(5) 1 calc R U P C 2
C69X C 0.6827(4) 0.6718(2) 0.9231(3) 0.069(2) Uani 0.435(5) 1 d D U P C 2
H69D H 0.730464 0.652042 0.929315 0.103 Uiso 0.435(5) 1 calc R U P C 2
H69E H 0.663332 0.679772 0.883949 0.103 Uiso 0.435(5) 1 calc R U P C 2
H69F H 0.689636 0.707776 0.943528 0.103 Uiso 0.435(5) 1 calc R U P C 2
C70 C 0.71358(10) 0.48384(9) 0.82919(8) 0.0351(4) Uani 1 1 d . . . . .
H70A H 0.723211 0.442302 0.830240 0.042 Uiso 1 1 calc R U . . .
H70B H 0.761895 0.503937 0.837396 0.042 Uiso 1 1 calc R U . . .
C71 C 0.61879(10) 0.46259(8) 0.73927(8) 0.0334(4) Uani 1 1 d . . . . .
C72 C 0.66694(10) 0.50086(8) 0.77296(8) 0.0339(4) Uani 1 1 d . . . . .
C73 C 0.66883(11) 0.55733(9) 0.75585(9) 0.0365(4) Uani 1 1 d . . . . .
H73 H 0.701466 0.583369 0.779060 0.044 Uiso 1 1 calc R U . . .
C74 C 0.62483(11) 0.57674(9) 0.70625(9) 0.0393(4) Uani 1 1 d . . . . .
C75 C 0.57913(11) 0.53682(9) 0.67294(9) 0.0398(4) Uani 1 1 d . . . . .
H75 H 0.549543 0.548829 0.638249 0.048 Uiso 1 1 calc R U . . .
C76 C 0.57482(11) 0.48014(9) 0.68813(8) 0.0360(4) Uani 1 1 d . . . . .
C77 C 0.62581(13) 0.63909(10) 0.68817(10) 0.0471(5) Uani 1 1 d . . . . .
C78 C 0.67521(18) 0.67676(11) 0.73217(12) 0.0662(7) Uani 1 1 d . . . . .
H78A H 0.726628 0.663268 0.740005 0.099 Uiso 1 1 calc R U . . .
H78B H 0.658049 0.674944 0.765585 0.099 Uiso 1 1 calc R U . . .
H78C H 0.672612 0.716237 0.719123 0.099 Uiso 1 1 calc R U . . .
C79 C 0.65542(16) 0.64177(11) 0.63745(11) 0.0598(6) Uani 1 1 d . . . . .
H79A H 0.706638 0.627670 0.646524 0.090 Uiso 1 1 calc R U . . .
H79B H 0.654251 0.681302 0.624741 0.090 Uiso 1 1 calc R U . . .
H79C H 0.624409 0.618051 0.608502 0.090 Uiso 1 1 calc R U . . .
C80 C 0.54630(16) 0.66310(12) 0.67542(15) 0.0704(8) Uani 1 1 d . . . . .
H80A H 0.546842 0.703450 0.665490 0.106 Uiso 1 1 calc R U . . .
H80B H 0.527060 0.659272 0.707778 0.106 Uiso 1 1 calc R U . . .
H80C H 0.514389 0.641867 0.644879 0.106 Uiso 1 1 calc R U . . .
C81 C 0.52099(11) 0.43954(9) 0.65053(8) 0.0395(4) Uani 1 1 d . . . . .
H81A H 0.518266 0.448842 0.611901 0.059 Uiso 1 1 calc R U . . .
H81B H 0.539209 0.399905 0.657541 0.059 Uiso 1 1 calc R U . . .
C82 C 0.42093(11) 0.40840(8) 0.69662(8) 0.0352(4) Uani 1 1 d . . . . .
C83 C 0.44401(11) 0.44440(9) 0.66029(8) 0.0371(4) Uani 1 1 d . . . . .
C84 C 0.39669(12) 0.48809(9) 0.63559(8) 0.0407(4) Uani 1 1 d . . . . .
H84 H 0.411217 0.512189 0.610038 0.049 Uiso 1 1 calc R U . . .
C85 C 0.32851(12) 0.49762(9) 0.64716(8) 0.0401(4) Uani 1 1 d . . . . .
C86 C 0.30991(11) 0.46266(9) 0.68614(8) 0.0391(4) Uani 1 1 d . . . . .
H86 H 0.264510 0.469374 0.695507 0.047 Uiso 1 1 calc R U . . .
C87 C 0.35528(11) 0.41836(9) 0.71183(8) 0.0360(4) Uani 1 1 d . . . . .
C88 C 0.27496(13) 0.54481(10) 0.61895(10) 0.0483(5) Uani 1 1 d . . . . .
C89 C 0.31224(18) 0.58604(11) 0.58776(11) 0.0618(7) Uani 1 1 d . . . . .
H89A H 0.327364 0.565405 0.558762 0.093 Uiso 1 1 calc R U . . .
H89B H 0.356063 0.602873 0.613001 0.093 Uiso 1 1 calc R U . . .
H89C H 0.277230 0.616314 0.571495 0.093 Uiso 1 1 calc R U . . .
C90 C 0.2084(2) 0.51685(13) 0.57862(16) 0.0934(13) Uani 1 1 d . . . . .
H90A H 0.172106 0.546205 0.562090 0.140 Uiso 1 1 calc R U . . .
H90B H 0.185287 0.489241 0.598125 0.140 Uiso 1 1 calc R U . . .
H90C H 0.225373 0.497255 0.549870 0.140 Uiso 1 1 calc R U . . .
C91 C 0.24698(14) 0.57869(11) 0.66139(11) 0.0542(6) Uani 1 1 d . . . . .
H91A H 0.289439 0.594101 0.689089 0.081 Uiso 1 1 calc R U . . .
H91B H 0.218172 0.553531 0.679003 0.081 Uiso 1 1 calc R U . . .
H91C H 0.215424 0.610116 0.643208 0.081 Uiso 1 1 calc R U . . .
C92 C 0.33508(11) 0.38643(9) 0.75825(8) 0.0375(4) Uani 1 1 d . . . . .
H92A H 0.280855 0.379560 0.748757 0.056 Uiso 1 1 calc R U . . .
H92B H 0.360476 0.349001 0.763550 0.056 Uiso 1 1 calc R U . . .
C93 C 0.68540(13) 0.37028(10) 0.91428(10) 0.0493(5) Uani 1 1 d . . . . .
H93A H 0.735384 0.381054 0.912272 0.074 Uiso 1 1 calc R U . . .
H93B H 0.677628 0.329509 0.906390 0.074 Uiso 1 1 calc R U . . .
H93C H 0.680064 0.378234 0.951081 0.074 Uiso 1 1 calc R U . . .
C94 C 0.44721(13) 0.30962(9) 0.68967(10) 0.0455(5) Uani 1 1 d . . . . .
H94A H 0.397550 0.297561 0.691362 0.068 Uiso 1 1 calc R U . . .
H94B H 0.483429 0.280135 0.706010 0.068 Uiso 1 1 calc R U . . .
H94C H 0.447598 0.315401 0.651394 0.068 Uiso 1 1 calc R U . . .
C95 C 0.64335(12) 0.26927(9) 0.81061(9) 0.0418(5) Uani 1 1 d . . . . .
C96 C 0.65813(14) 0.21435(10) 0.84122(12) 0.0561(6) Uani 1 1 d . . . . .
H96A H 0.631755 0.213986 0.870028 0.084 Uiso 1 1 calc R U . . .
H96B H 0.711580 0.210403 0.857746 0.084 Uiso 1 1 calc R U . . .
H96C H 0.640762 0.182580 0.815990 0.084 Uiso 1 1 calc R U . . .
N1 N 0.4243(2) 0.64883(14) 0.78509(13) 0.1031(11) Uani 1 1 d . . . . .
C97 C 0.44508(16) 0.60287(13) 0.78524(11) 0.0600(6) Uani 1 1 d . . . . .
C98 C 0.47053(13) 0.54507(11) 0.78574(10) 0.0506(5) Uani 1 1 d . . . . .
H98A H 0.444876 0.521365 0.806956 0.076 Uiso 1 1 calc R U . . .
H98B H 0.524160 0.543677 0.802459 0.076 Uiso 1 1 calc R U . . .
H98C H 0.459927 0.530719 0.748131 0.076 Uiso 1 1 calc R U . . .
N2 N 1.13271(13) 0.44772(14) 0.72173(11) 0.0806(8) Uani 1 1 d . . . . .
C99 C 1.07632(13) 0.42967(11) 0.72112(9) 0.0475(5) Uani 1 1 d . . . . .
C100 C 1.00411(12) 0.40707(10) 0.72078(10) 0.0451(5) Uani 1 1 d . . . . .
H10D H 0.999901 0.403801 0.758456 0.068 Uiso 1 1 calc R U . . .
H10E H 0.998041 0.369345 0.703542 0.068 Uiso 1 1 calc R U . . .
H10F H 0.965423 0.432732 0.700103 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.8656(14) . ?
Zn1 O5 1.9705(15) . ?
Zn1 O1 1.9721(13) . ?
Zn1 O2 2.1879(13) . ?
Zn1 O4 2.2657(14) . ?
Zn2 O9 1.9407(13) . ?
Zn2 O1 1.9484(13) . ?
Zn2 O12 1.9498(15) . ?
Zn2 O6 1.9545(16) . ?
Zn3 O7 1.8764(13) . ?
Zn3 O11 1.9645(15) . ?
Zn3 O9 1.9819(13) . ?
Zn3 O10 2.1760(14) . ?
Zn3 O8 2.2633(14) . ?
O1 C1 1.381(2) . ?
O2 C12 1.403(2) . ?
O2 C45 1.446(2) . ?
O3 C23 1.331(2) . ?
O4 C34 1.404(2) . ?
O4 C46 1.435(3) . ?
O5 C47 1.253(3) . ?
O6 C47 1.269(3) . ?
O7 C49 1.345(2) . ?
O8 C60 1.401(2) . ?
O8 C93 1.441(3) . ?
O9 C71 1.385(2) . ?
O10 C82 1.403(2) . ?
O10 C94 1.443(2) . ?
O11 C95 1.260(3) . ?
O12 C95 1.262(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.381(3) . ?
C2 C44 1.511(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C7 1.531(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.526(3) . ?
C7 C9 1.513(4) . ?
C7 C10 1.545(3) . ?
C7 C8 1.558(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(3) . ?
C12 C17 1.394(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 C18 1.538(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(3) . ?
C18 C21 1.514(3) . ?
C18 C20 1.521(4) . ?
C18 C19 1.522(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.406(3) . ?
C23 C28 1.411(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C29 1.538(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.522(3) . ?
C29 C30 1.525(3) . ?
C29 C32 1.531(4) . ?
C29 C31 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.389(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(3) . ?
C37 C40 1.532(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.518(3) . ?
C40 C43X 1.472(7) . ?
C40 C42 1.509(7) . ?
C40 C41X 1.529(6) . ?
C40 C42X 1.537(6) . ?
C40 C41 1.546(6) . ?
C40 C43 1.559(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.496(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.406(3) . ?
C49 C50 1.407(3) . ?
C50 C51 1.389(3) . ?
C50 C92 1.519(3) . ?
C51 C52 1.401(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 C55 1.531(3) . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 C59 1.518(3) . ?
C55 C56X 1.505(6) . ?
C55 C58 1.514(5) . ?
C55 C57 1.520(5) . ?
C55 C57X 1.529(6) . ?
C55 C56 1.547(6) . ?
C55 C58X 1.550(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C57X H57D 0.9800 . ?
C57X H57E 0.9800 . ?
C57X H57F 0.9800 . ?
C58X H58D 0.9800 . ?
C58X H58E 0.9800 . ?
C58X H58F 0.9800 . ?
C59 C61 1.516(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.388(3) . ?
C60 C61 1.398(3) . ?
C61 C62 1.393(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(3) . ?
C63 C66 1.524(3) . ?
C64 C65 1.391(3) . ?
C64 H64 0.9500 . ?
C65 C70 1.514(3) . ?
C66 C67X 1.440(6) . ?
C66 C68 1.452(6) . ?
C66 C69X 1.475(6) . ?
C66 C67 1.519(6) . ?
C66 C69 1.650(5) . ?
C66 C68X 1.663(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67X H67D 0.9800 . ?
C67X H67E 0.9800 . ?
C67X H67F 0.9800 . ?
C68X H68D 0.9800 . ?
C68X H68E 0.9800 . ?
C68X H68F 0.9800 . ?
C69X H69D 0.9800 . ?
C69X H69E 0.9800 . ?
C69X H69F 0.9800 . ?
C70 C72 1.516(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.393(3) . ?
C71 C76 1.402(3) . ?
C72 C73 1.397(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(3) . ?
C74 C77 1.534(3) . ?
C75 C76 1.392(3) . ?
C75 H75 0.9500 . ?
C76 C81 1.524(3) . ?
C77 C79 1.525(3) . ?
C77 C78 1.528(4) . ?
C77 C80 1.540(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.523(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.395(3) . ?
C82 C83 1.396(3) . ?
C83 C84 1.390(3) . ?
C84 C85 1.395(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(3) . ?
C85 C88 1.537(3) . ?
C86 C87 1.390(3) . ?
C86 H86 0.9500 . ?
C87 C92 1.521(3) . ?
C88 C89 1.525(4) . ?
C88 C91 1.533(3) . ?
C88 C90 1.534(4) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.492(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.146(4) . ?
C97 C98 1.435(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N2 C99 1.130(3) . ?
C99 C100 1.445(3) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O5 101.00(6) . . ?
O3 Zn1 O1 153.49(6) . . ?
O5 Zn1 O1 105.12(6) . . ?
O3 Zn1 O2 93.20(6) . . ?
O5 Zn1 O2 95.51(6) . . ?
O1 Zn1 O2 88.79(5) . . ?
O3 Zn1 O4 84.70(6) . . ?
O5 Zn1 O4 96.76(6) . . ?
O1 Zn1 O4 87.79(5) . . ?
O2 Zn1 O4 167.73(5) . . ?
O9 Zn2 O1 122.43(6) . . ?
O9 Zn2 O12 107.65(6) . . ?
O1 Zn2 O12 106.38(6) . . ?
O9 Zn2 O6 105.99(6) . . ?
O1 Zn2 O6 107.10(6) . . ?
O12 Zn2 O6 106.34(7) . . ?
O7 Zn3 O11 101.09(6) . . ?
O7 Zn3 O9 155.27(6) . . ?
O11 Zn3 O9 103.51(6) . . ?
O7 Zn3 O10 91.44(6) . . ?
O11 Zn3 O10 96.79(6) . . ?
O9 Zn3 O10 88.16(5) . . ?
O7 Zn3 O8 88.16(6) . . ?
O11 Zn3 O8 94.92(6) . . ?
O9 Zn3 O8 87.27(5) . . ?
O10 Zn3 O8 168.13(5) . . ?
C1 O1 Zn2 121.20(11) . . ?
C1 O1 Zn1 128.00(11) . . ?
Zn2 O1 Zn1 110.54(6) . . ?
C12 O2 C45 113.62(15) . . ?
C12 O2 Zn1 116.41(11) . . ?
C45 O2 Zn1 129.81(13) . . ?
C23 O3 Zn1 141.82(13) . . ?
C34 O4 C46 113.34(16) . . ?
C34 O4 Zn1 120.04(11) . . ?
C46 O4 Zn1 126.62(13) . . ?
C47 O5 Zn1 132.36(14) . . ?
C47 O6 Zn2 124.14(14) . . ?
C49 O7 Zn3 135.73(13) . . ?
C60 O8 C93 112.80(15) . . ?
C60 O8 Zn3 118.01(11) . . ?
C93 O8 Zn3 129.11(13) . . ?
C71 O9 Zn2 120.08(11) . . ?
C71 O9 Zn3 128.74(11) . . ?
Zn2 O9 Zn3 111.07(6) . . ?
C82 O10 C94 113.79(15) . . ?
C82 O10 Zn3 119.89(11) . . ?
C94 O10 Zn3 126.05(13) . . ?
C95 O11 Zn3 131.87(14) . . ?
C95 O12 Zn2 123.88(14) . . ?
O1 C1 C6 120.75(17) . . ?
O1 C1 C2 119.13(17) . . ?
C6 C1 C2 120.10(18) . . ?
C3 C2 C1 118.72(18) . . ?
C3 C2 C44 119.36(18) . . ?
C1 C2 C44 121.82(18) . . ?
C2 C3 C4 122.96(19) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.01(19) . . ?
C3 C4 C7 119.2(2) . . ?
C5 C4 C7 123.7(2) . . ?
C6 C5 C4 122.30(19) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C1 C6 C5 118.88(18) . . ?
C1 C6 C11 122.05(18) . . ?
C5 C6 C11 118.98(18) . . ?
C9 C7 C4 112.2(2) . . ?
C9 C7 C10 110.0(2) . . ?
C4 C7 C10 110.25(19) . . ?
C9 C7 C8 107.3(2) . . ?
C4 C7 C8 108.4(2) . . ?
C10 C7 C8 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.06(15) . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C17 121.85(18) . . ?
C13 C12 O2 118.87(17) . . ?
C17 C12 O2 119.23(17) . . ?
C12 C13 C14 118.01(18) . . ?
C12 C13 C11 121.50(18) . . ?
C14 C13 C11 120.26(17) . . ?
C13 C14 C15 122.01(19) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.47(19) . . ?
C16 C15 C18 122.16(19) . . ?
C14 C15 C18 120.36(19) . . ?
C15 C16 C17 122.83(19) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 117.73(18) . . ?
C16 C17 C22 119.08(18) . . ?
C12 C17 C22 122.92(18) . . ?
C21 C18 C20 109.8(2) . . ?
C21 C18 C19 107.2(3) . . ?
C20 C18 C19 109.0(3) . . ?
C21 C18 C15 110.59(18) . . ?
C20 C18 C15 108.3(2) . . ?
C19 C18 C15 111.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 109.65(16) . . ?
C24 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C24 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O3 C23 C24 120.38(18) . . ?
O3 C23 C28 120.77(18) . . ?
C24 C23 C28 118.75(18) . . ?
C25 C24 C23 119.94(18) . . ?
C25 C24 C22 120.75(18) . . ?
C23 C24 C22 119.20(18) . . ?
C24 C25 C26 122.29(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 116.94(19) . . ?
C25 C26 C29 121.98(19) . . ?
C27 C26 C29 121.07(19) . . ?
C28 C27 C26 122.64(19) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C23 119.41(18) . . ?
C27 C28 C33 121.11(18) . . ?
C23 C28 C33 119.48(18) . . ?
C30 C29 C32 108.9(2) . . ?
C30 C29 C31 108.7(2) . . ?
C32 C29 C31 107.4(2) . . ?
C30 C29 C26 109.80(19) . . ?
C32 C29 C26 112.52(19) . . ?
C31 C29 C26 109.46(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.12(17) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C39 C34 C35 121.78(19) . . ?
C39 C34 O4 118.41(17) . . ?
C35 C34 O4 119.80(18) . . ?
C36 C35 C34 117.50(19) . . ?
C36 C35 C33 120.07(18) . . ?
C34 C35 C33 122.39(19) . . ?
C37 C36 C35 123.01(19) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 116.8(2) . . ?
C36 C37 C40 122.61(19) . . ?
C38 C37 C40 120.5(2) . . ?
C39 C38 C37 122.5(2) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C34 C39 C38 118.17(18) . . ?
C34 C39 C44 121.43(18) . . ?
C38 C39 C44 120.08(18) . . ?
C43X C40 C41X 110.8(4) . . ?
C43X C40 C37 107.2(3) . . ?
C42 C40 C37 107.7(4) . . ?
C41X C40 C37 109.2(3) . . ?
C43X C40 C42X 107.7(7) . . ?
C41X C40 C42X 109.8(6) . . ?
C37 C40 C42X 112.2(3) . . ?
C42 C40 C41 111.3(7) . . ?
C37 C40 C41 114.4(3) . . ?
C42 C40 C43 109.2(7) . . ?
C37 C40 C43 112.1(3) . . ?
C41 C40 C43 102.0(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C2 C44 C39 109.24(16) . . ?
C2 C44 H44A 109.8 . . ?
C39 C44 H44A 109.8 . . ?
C2 C44 H44B 109.8 . . ?
C39 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 124.63(19) . . ?
O5 C47 C48 118.42(19) . . ?
O6 C47 C48 116.95(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O7 C49 C54 120.16(18) . . ?
O7 C49 C50 120.78(18) . . ?
C54 C49 C50 118.98(18) . . ?
C51 C50 C49 119.45(19) . . ?
C51 C50 C92 120.92(18) . . ?
C49 C50 C92 119.55(18) . . ?
C50 C51 C52 122.58(19) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 116.86(19) . . ?
C53 C52 C55 121.45(19) . . ?
C51 C52 C55 121.69(19) . . ?
C52 C53 C54 122.31(19) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 119.63(18) . . ?
C53 C54 C59 120.28(18) . . ?
C49 C54 C59 119.97(17) . . ?
C58 C55 C57 109.6(4) . . ?
C56X C55 C57X 109.9(5) . . ?
C56X C55 C52 110.7(3) . . ?
C58 C55 C52 109.5(3) . . ?
C57 C55 C52 109.2(3) . . ?
C57X C55 C52 108.9(3) . . ?
C58 C55 C56 108.0(5) . . ?
C57 C55 C56 108.6(4) . . ?
C52 C55 C56 112.0(3) . . ?
C56X C55 C58X 108.6(5) . . ?
C57X C55 C58X 106.1(4) . . ?
C52 C55 C58X 112.6(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56X H56D 109.5 . . ?
C55 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C55 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
C55 C57X H57D 109.5 . . ?
C55 C57X H57E 109.5 . . ?
H57D C57X H57E 109.5 . . ?
C55 C57X H57F 109.5 . . ?
H57D C57X H57F 109.5 . . ?
H57E C57X H57F 109.5 . . ?
C55 C58X H58D 109.5 . . ?
C55 C58X H58E 109.5 . . ?
H58D C58X H58E 109.5 . . ?
C55 C58X H58F 109.5 . . ?
H58D C58X H58F 109.5 . . ?
H58E C58X H58F 109.5 . . ?
C61 C59 C54 110.76(16) . . ?
C61 C59 H59A 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C65 C60 C61 121.75(18) . . ?
C65 C60 O8 119.01(16) . . ?
C61 C60 O8 119.23(17) . . ?
C62 C61 C60 117.55(18) . . ?
C62 C61 C59 119.93(17) . . ?
C60 C61 C59 122.32(18) . . ?
C61 C62 C63 122.98(18) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 116.78(19) . . ?
C62 C63 C66 121.74(18) . . ?
C64 C63 C66 121.48(19) . . ?
C65 C64 C63 122.50(19) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C60 C65 C64 118.29(17) . . ?
C60 C65 C70 121.66(18) . . ?
C64 C65 C70 119.76(17) . . ?
C67X C66 C69X 118.1(5) . . ?
C68 C66 C67 115.6(5) . . ?
C67X C66 C63 111.1(3) . . ?
C68 C66 C63 112.1(3) . . ?
C69X C66 C63 113.7(3) . . ?
C67 C66 C63 113.7(3) . . ?
C68 C66 C69 105.1(4) . . ?
C67 C66 C69 101.9(3) . . ?
C63 C66 C69 107.1(2) . . ?
C67X C66 C68X 106.0(4) . . ?
C69X C66 C68X 102.9(4) . . ?
C63 C66 C68X 103.1(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C67X H67D 109.5 . . ?
C66 C67X H67E 109.5 . . ?
H67D C67X H67E 109.5 . . ?
C66 C67X H67F 109.5 . . ?
H67D C67X H67F 109.5 . . ?
H67E C67X H67F 109.5 . . ?
C66 C68X H68D 109.5 . . ?
C66 C68X H68E 109.5 . . ?
H68D C68X H68E 109.5 . . ?
C66 C68X H68F 109.5 . . ?
H68D C68X H68F 109.5 . . ?
H68E C68X H68F 109.5 . . ?
C66 C69X H69D 109.5 . . ?
C66 C69X H69E 109.5 . . ?
H69D C69X H69E 109.5 . . ?
C66 C69X H69F 109.5 . . ?
H69D C69X H69F 109.5 . . ?
H69E C69X H69F 109.5 . . ?
C65 C70 C72 108.96(15) . . ?
C65 C70 H70A 109.9 . . ?
C72 C70 H70A 109.9 . . ?
C65 C70 H70B 109.9 . . ?
C72 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O9 C71 C72 119.28(17) . . ?
O9 C71 C76 120.37(18) . . ?
C72 C71 C76 120.33(18) . . ?
C71 C72 C73 119.06(19) . . ?
C71 C72 C70 121.74(18) . . ?
C73 C72 C70 119.09(18) . . ?
C74 C73 C72 122.4(2) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 116.89(19) . . ?
C73 C74 C77 122.2(2) . . ?
C75 C74 C77 120.9(2) . . ?
C76 C75 C74 123.0(2) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C75 C76 C71 118.27(19) . . ?
C75 C76 C81 120.01(19) . . ?
C71 C76 C81 121.68(18) . . ?
C79 C77 C78 107.9(2) . . ?
C79 C77 C74 108.99(19) . . ?
C78 C77 C74 112.7(2) . . ?
C79 C77 C80 110.4(2) . . ?
C78 C77 C80 107.8(2) . . ?
C74 C77 C80 109.01(19) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C76 110.34(16) . . ?
C83 C81 H81A 109.6 . . ?
C76 C81 H81A 109.6 . . ?
C83 C81 H81B 109.6 . . ?
C76 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C87 C82 C83 121.56(19) . . ?
C87 C82 O10 119.69(18) . . ?
C83 C82 O10 118.72(17) . . ?
C84 C83 C82 118.26(19) . . ?
C84 C83 C81 119.82(19) . . ?
C82 C83 C81 121.77(18) . . ?
C83 C84 C85 122.0(2) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 117.54(19) . . ?
C86 C85 C88 120.1(2) . . ?
C84 C85 C88 122.4(2) . . ?
C87 C86 C85 122.50(19) . . ?
C87 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
C86 C87 C82 117.85(19) . . ?
C86 C87 C92 119.10(18) . . ?
C82 C87 C92 122.83(18) . . ?
C89 C88 C91 108.54(19) . . ?
C89 C88 C90 109.0(2) . . ?
C91 C88 C90 108.9(2) . . ?
C89 C88 C85 111.6(2) . . ?
C91 C88 C85 110.28(19) . . ?
C90 C88 C85 108.5(2) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C50 C92 C87 110.31(16) . . ?
C50 C92 H92A 109.6 . . ?
C87 C92 H92A 109.6 . . ?
C50 C92 H92B 109.6 . . ?
C87 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
O8 C93 H93A 109.5 . . ?
O8 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O8 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O10 C94 H94A 109.5 . . ?
O10 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O10 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O11 C95 O12 124.9(2) . . ?
O11 C95 C96 117.62(19) . . ?
O12 C95 C96 117.52(19) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C97 C98 179.3(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C99 C100 179.3(3) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 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
O5 Zn1 O3 C23 -173.6(2) . . . . ?
O1 Zn1 O3 C23 16.3(3) . . . . ?
O2 Zn1 O3 C23 -77.4(2) . . . . ?
O4 Zn1 O3 C23 90.5(2) . . . . ?
O11 Zn3 O7 C49 -178.90(18) . . . . ?
O9 Zn3 O7 C49 7.0(3) . . . . ?
O10 Zn3 O7 C49 -81.69(18) . . . . ?
O8 Zn3 O7 C49 86.44(18) . . . . ?
Zn2 O1 C1 C6 84.87(19) . . . . ?
Zn1 O1 C1 C6 -88.74(19) . . . . ?
Zn2 O1 C1 C2 -93.60(17) . . . . ?
Zn1 O1 C1 C2 92.80(18) . . . . ?
O1 C1 C2 C3 179.54(16) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
O1 C1 C2 C44 -4.1(3) . . . . ?
C6 C1 C2 C44 177.39(16) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C44 C2 C3 C4 -176.21(18) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C7 175.11(19) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C7 C4 C5 C6 -175.0(2) . . . . ?
O1 C1 C6 C5 -179.52(16) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
O1 C1 C6 C11 4.1(3) . . . . ?
C2 C1 C6 C11 -177.48(16) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C11 176.34(18) . . . . ?
C3 C4 C7 C9 179.7(2) . . . . ?
C5 C4 C7 C9 -4.0(3) . . . . ?
C3 C4 C7 C10 56.7(3) . . . . ?
C5 C4 C7 C10 -127.0(2) . . . . ?
C3 C4 C7 C8 -62.0(3) . . . . ?
C5 C4 C7 C8 114.3(2) . . . . ?
C1 C6 C11 C13 90.5(2) . . . . ?
C5 C6 C11 C13 -85.9(2) . . . . ?
C45 O2 C12 C13 -92.6(2) . . . . ?
Zn1 O2 C12 C13 91.53(17) . . . . ?
C45 O2 C12 C17 89.8(2) . . . . ?
Zn1 O2 C12 C17 -86.05(18) . . . . ?
C17 C12 C13 C14 -3.5(3) . . . . ?
O2 C12 C13 C14 178.96(16) . . . . ?
C17 C12 C13 C11 171.00(17) . . . . ?
O2 C12 C13 C11 -6.5(3) . . . . ?
C6 C11 C13 C12 -95.7(2) . . . . ?
C6 C11 C13 C14 78.7(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C11 C13 C14 C15 -173.23(18) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C18 179.80(18) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C18 C15 C16 C17 -179.95(19) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C15 C16 C17 C22 173.21(18) . . . . ?
C13 C12 C17 C16 3.4(3) . . . . ?
O2 C12 C17 C16 -179.13(16) . . . . ?
C13 C12 C17 C22 -170.64(17) . . . . ?
O2 C12 C17 C22 6.9(3) . . . . ?
C16 C15 C18 C21 125.8(2) . . . . ?
C14 C15 C18 C21 -53.1(3) . . . . ?
C16 C15 C18 C20 -113.8(3) . . . . ?
C14 C15 C18 C20 67.3(3) . . . . ?
C16 C15 C18 C19 6.4(4) . . . . ?
C14 C15 C18 C19 -172.5(3) . . . . ?
C16 C17 C22 C24 -72.7(2) . . . . ?
C12 C17 C22 C24 101.3(2) . . . . ?
Zn1 O3 C23 C24 87.2(3) . . . . ?
Zn1 O3 C23 C28 -96.3(2) . . . . ?
O3 C23 C24 C25 178.50(18) . . . . ?
C28 C23 C24 C25 2.0(3) . . . . ?
O3 C23 C24 C22 -5.5(3) . . . . ?
C28 C23 C24 C22 178.00(17) . . . . ?
C17 C22 C24 C25 89.7(2) . . . . ?
C17 C22 C24 C23 -86.2(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C22 C24 C25 C26 -176.29(18) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C25 C26 C29 179.98(19) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C29 C26 C27 C28 179.97(19) . . . . ?
C26 C27 C28 C23 0.5(3) . . . . ?
C26 C27 C28 C33 -179.32(19) . . . . ?
O3 C23 C28 C27 -178.54(18) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
O3 C23 C28 C33 1.2(3) . . . . ?
C24 C23 C28 C33 177.74(18) . . . . ?
C25 C26 C29 C30 110.1(2) . . . . ?
C27 C26 C29 C30 -68.6(3) . . . . ?
C25 C26 C29 C32 -11.3(3) . . . . ?
C27 C26 C29 C32 169.9(2) . . . . ?
C25 C26 C29 C31 -130.6(2) . . . . ?
C27 C26 C29 C31 50.6(3) . . . . ?
C27 C28 C33 C35 -94.1(2) . . . . ?
C23 C28 C33 C35 86.1(2) . . . . ?
C46 O4 C34 C39 88.9(2) . . . . ?
Zn1 O4 C34 C39 -90.92(18) . . . . ?
C46 O4 C34 C35 -92.1(2) . . . . ?
Zn1 O4 C34 C35 88.02(19) . . . . ?
C39 C34 C35 C36 -3.8(3) . . . . ?
O4 C34 C35 C36 177.32(18) . . . . ?
C39 C34 C35 C33 173.64(19) . . . . ?
O4 C34 C35 C33 -5.3(3) . . . . ?
C28 C33 C35 C36 81.3(2) . . . . ?
C28 C33 C35 C34 -96.0(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C33 C35 C36 C37 -178.1(2) . . . . ?
C35 C36 C37 C38 3.5(3) . . . . ?
C35 C36 C37 C40 -178.3(2) . . . . ?
C36 C37 C38 C39 -2.2(3) . . . . ?
C40 C37 C38 C39 179.6(2) . . . . ?
C35 C34 C39 C38 5.0(3) . . . . ?
O4 C34 C39 C38 -176.08(18) . . . . ?
C35 C34 C39 C44 -168.49(18) . . . . ?
O4 C34 C39 C44 10.4(3) . . . . ?
C37 C38 C39 C34 -1.9(3) . . . . ?
C37 C38 C39 C44 171.6(2) . . . . ?
C36 C37 C40 C43X -87.6(5) . . . . ?
C38 C37 C40 C43X 90.6(5) . . . . ?
C36 C37 C40 C42 118.1(6) . . . . ?
C38 C37 C40 C42 -63.8(6) . . . . ?
C36 C37 C40 C41X 32.4(5) . . . . ?
C38 C37 C40 C41X -149.4(4) . . . . ?
C36 C37 C40 C42X 154.4(5) . . . . ?
C38 C37 C40 C42X -27.5(6) . . . . ?
C36 C37 C40 C41 -6.2(6) . . . . ?
C38 C37 C40 C41 171.9(5) . . . . ?
C36 C37 C40 C43 -121.8(5) . . . . ?
C38 C37 C40 C43 56.4(5) . . . . ?
C3 C2 C44 C39 81.8(2) . . . . ?
C1 C2 C44 C39 -94.5(2) . . . . ?
C34 C39 C44 C2 93.9(2) . . . . ?
C38 C39 C44 C2 -79.4(2) . . . . ?
Zn1 O5 C47 O6 -16.8(3) . . . . ?
Zn1 O5 C47 C48 163.98(16) . . . . ?
Zn2 O6 C47 O5 -23.3(3) . . . . ?
Zn2 O6 C47 C48 155.94(16) . . . . ?
Zn3 O7 C49 C54 -93.7(2) . . . . ?
Zn3 O7 C49 C50 89.6(2) . . . . ?
O7 C49 C50 C51 -179.11(18) . . . . ?
C54 C49 C50 C51 4.2(3) . . . . ?
O7 C49 C50 C92 -2.3(3) . . . . ?
C54 C49 C50 C92 -178.98(17) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C92 C50 C51 C52 -177.49(18) . . . . ?
C50 C51 C52 C53 -2.6(3) . . . . ?
C50 C51 C52 C55 178.29(19) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C55 C52 C53 C54 -178.42(19) . . . . ?
C52 C53 C54 C49 1.0(3) . . . . ?
C52 C53 C54 C59 176.90(18) . . . . ?
O7 C49 C54 C53 178.96(17) . . . . ?
C50 C49 C54 C53 -4.3(3) . . . . ?
O7 C49 C54 C59 3.0(3) . . . . ?
C50 C49 C54 C59 179.72(17) . . . . ?
C53 C52 C55 C56X 128.8(5) . . . . ?
C51 C52 C55 C56X -52.2(5) . . . . ?
C53 C52 C55 C58 47.6(5) . . . . ?
C51 C52 C55 C58 -133.4(4) . . . . ?
C53 C52 C55 C57 -72.4(4) . . . . ?
C51 C52 C55 C57 106.7(4) . . . . ?
C53 C52 C55 C57X -110.4(4) . . . . ?
C51 C52 C55 C57X 68.7(5) . . . . ?
C53 C52 C55 C56 167.4(5) . . . . ?
C51 C52 C55 C56 -13.6(5) . . . . ?
C53 C52 C55 C58X 7.0(5) . . . . ?
C51 C52 C55 C58X -173.9(5) . . . . ?
C53 C54 C59 C61 -86.3(2) . . . . ?
C49 C54 C59 C61 89.7(2) . . . . ?
C93 O8 C60 C65 91.9(2) . . . . ?
Zn3 O8 C60 C65 -91.03(18) . . . . ?
C93 O8 C60 C61 -89.2(2) . . . . ?
Zn3 O8 C60 C61 87.82(18) . . . . ?
C65 C60 C61 C62 -3.7(3) . . . . ?
O8 C60 C61 C62 177.47(17) . . . . ?
C65 C60 C61 C59 171.00(18) . . . . ?
O8 C60 C61 C59 -7.8(3) . . . . ?
C54 C59 C61 C62 77.9(2) . . . . ?
C54 C59 C61 C60 -96.7(2) . . . . ?
C60 C61 C62 C63 0.4(3) . . . . ?
C59 C61 C62 C63 -174.43(19) . . . . ?
C61 C62 C63 C64 2.1(3) . . . . ?
C61 C62 C63 C66 -177.9(2) . . . . ?
C62 C63 C64 C65 -1.5(3) . . . . ?
C66 C63 C64 C65 178.5(2) . . . . ?
C61 C60 C65 C64 4.3(3) . . . . ?
O8 C60 C65 C64 -176.87(17) . . . . ?
C61 C60 C65 C70 -169.48(18) . . . . ?
O8 C60 C65 C70 9.3(3) . . . . ?
C63 C64 C65 C60 -1.6(3) . . . . ?
C63 C64 C65 C70 172.28(19) . . . . ?
C62 C63 C66 C67X -45.4(5) . . . . ?
C64 C63 C66 C67X 134.6(5) . . . . ?
C62 C63 C66 C68 120.8(4) . . . . ?
C64 C63 C66 C68 -59.2(4) . . . . ?
C62 C63 C66 C69X 178.4(4) . . . . ?
C64 C63 C66 C69X -1.6(5) . . . . ?
C62 C63 C66 C67 -12.7(5) . . . . ?
C64 C63 C66 C67 167.3(4) . . . . ?
C62 C63 C66 C69 -124.5(3) . . . . ?
C64 C63 C66 C69 55.5(3) . . . . ?
C62 C63 C66 C68X 67.8(3) . . . . ?
C64 C63 C66 C68X -112.2(3) . . . . ?
C60 C65 C70 C72 95.3(2) . . . . ?
C64 C65 C70 C72 -78.4(2) . . . . ?
Zn2 O9 C71 C72 -91.68(18) . . . . ?
Zn3 O9 C71 C72 92.34(19) . . . . ?
Zn2 O9 C71 C76 86.99(18) . . . . ?
Zn3 O9 C71 C76 -89.0(2) . . . . ?
O9 C71 C72 C73 -179.15(16) . . . . ?
C76 C71 C72 C73 2.2(3) . . . . ?
O9 C71 C72 C70 -3.2(3) . . . . ?
C76 C71 C72 C70 178.13(16) . . . . ?
C65 C70 C72 C71 -93.6(2) . . . . ?
C65 C70 C72 C73 82.4(2) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
C70 C72 C73 C74 -176.53(17) . . . . ?
C72 C73 C74 C75 -1.5(3) . . . . ?
C72 C73 C74 C77 178.62(18) . . . . ?
C73 C74 C75 C76 1.9(3) . . . . ?
C77 C74 C75 C76 -178.26(18) . . . . ?
C74 C75 C76 C71 -0.2(3) . . . . ?
C74 C75 C76 C81 177.33(18) . . . . ?
O9 C71 C76 C75 179.51(16) . . . . ?
C72 C71 C76 C75 -1.8(3) . . . . ?
O9 C71 C76 C81 2.0(3) . . . . ?
C72 C71 C76 C81 -179.36(17) . . . . ?
C73 C74 C77 C79 115.4(2) . . . . ?
C75 C74 C77 C79 -64.4(3) . . . . ?
C73 C74 C77 C78 -4.3(3) . . . . ?
C75 C74 C77 C78 175.8(2) . . . . ?
C73 C74 C77 C80 -124.0(2) . . . . ?
C75 C74 C77 C80 56.1(3) . . . . ?
C75 C76 C81 C83 -84.6(2) . . . . ?
C71 C76 C81 C83 92.8(2) . . . . ?
C94 O10 C82 C87 87.9(2) . . . . ?
Zn3 O10 C82 C87 -86.43(19) . . . . ?
C94 O10 C82 C83 -94.1(2) . . . . ?
Zn3 O10 C82 C83 91.58(18) . . . . ?
C87 C82 C83 C84 -5.5(3) . . . . ?
O10 C82 C83 C84 176.53(17) . . . . ?
C87 C82 C83 C81 170.03(18) . . . . ?
O10 C82 C83 C81 -7.9(3) . . . . ?
C76 C81 C83 C84 81.9(2) . . . . ?
C76 C81 C83 C82 -93.6(2) . . . . ?
C82 C83 C84 C85 1.7(3) . . . . ?
C81 C83 C84 C85 -173.91(19) . . . . ?
C83 C84 C85 C86 2.0(3) . . . . ?
C83 C84 C85 C88 -178.38(19) . . . . ?
C84 C85 C86 C87 -2.2(3) . . . . ?
C88 C85 C86 C87 178.21(19) . . . . ?
C85 C86 C87 C82 -1.4(3) . . . . ?
C85 C86 C87 C92 173.39(18) . . . . ?
C83 C82 C87 C86 5.3(3) . . . . ?
O10 C82 C87 C86 -176.71(17) . . . . ?
C83 C82 C87 C92 -169.24(18) . . . . ?
O10 C82 C87 C92 8.7(3) . . . . ?
C86 C85 C88 C89 167.4(2) . . . . ?
C84 C85 C88 C89 -12.2(3) . . . . ?
C86 C85 C88 C91 46.6(3) . . . . ?
C84 C85 C88 C91 -132.9(2) . . . . ?
C86 C85 C88 C90 -72.5(3) . . . . ?
C84 C85 C88 C90 107.9(3) . . . . ?
C51 C50 C92 C87 86.0(2) . . . . ?
C49 C50 C92 C87 -90.8(2) . . . . ?
C86 C87 C92 C50 -79.0(2) . . . . ?
C82 C87 C92 C50 95.5(2) . . . . ?
Zn3 O11 C95 O12 -27.5(3) . . . . ?
Zn3 O11 C95 C96 152.29(18) . . . . ?
Zn2 O12 C95 O11 -15.2(3) . . . . ?
Zn2 O12 C95 C96 164.98(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C48 H48C N1 0.98 2.64 3.559(4) 155.8 2_646 yes
C96 H96C N1 0.98 2.65 3.519(4) 147.8 2_646 yes
C11 H11B O12 0.99 2.47 3.426(3) 161.6 . yes
C81 H81B O6 0.99 2.47 3.422(3) 161.0 . yes

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.048



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_LigandMonoclinicdotMeCN
_database_code_depnum_ccdc_archive 'CCDC 2133121'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 O4, C2 H3 N'
_chemical_formula_sum            'C56 H79 N O4'
_chemical_formula_weight         830.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.6259(2)
_cell_length_b                   11.52628(9)
_cell_length_c                   23.5831(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.1060(13)
_cell_angle_gamma                90
_cell_volume                     5009.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21476
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      70.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer 
 and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            46943
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9146
_reflns_number_gt                7991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+2.7409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9146
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62034(6) 0.69989(10) 0.69180(5) 0.0339(3) Uani 1 1 d . . . . .
O2 O 0.64898(7) 0.43820(11) 0.72719(6) 0.0387(3) Uani 1 1 d . . . . .
H2 H 0.6218(13) 0.402(2) 0.6918(11) 0.058 Uiso 1 1 d . U . . .
O3 O 0.56236(6) 0.34431(10) 0.62173(5) 0.0346(3) Uani 1 1 d . . . . .
O4 O 0.52202(6) 0.60846(11) 0.59041(6) 0.0386(3) Uani 1 1 d . . . . .
H4 H 0.5558(13) 0.645(2) 0.6232(11) 0.058 Uiso 1 1 d . U . . .
C1 C 0.58432(9) 0.73427(15) 0.73045(8) 0.0323(4) Uani 1 1 d . . . . .
C2 C 0.52145(9) 0.80164(15) 0.70679(8) 0.0338(4) Uani 1 1 d . . . . .
C3 C 0.48560(9) 0.83596(15) 0.74550(8) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.443551 0.883109 0.730036 0.042 Uiso 1 1 calc R U . . .
C4 C 0.50891(9) 0.80392(15) 0.80623(8) 0.0346(4) Uani 1 1 d . . . . .
C5 C 0.56979(9) 0.73244(15) 0.82690(8) 0.0343(4) Uani 1 1 d . . . . .
H5 H 0.585960 0.707662 0.867809 0.041 Uiso 1 1 calc R U . . .
C6 C 0.60792(9) 0.69584(14) 0.78998(8) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.47086(10) 0.84953(16) 0.84873(8) 0.0398(4) Uani 1 1 d . . . . .
C8 C 0.38965(12) 0.8636(3) 0.81634(11) 0.0667(7) Uani 1 1 d . . . . .
H8A H 0.381030 0.921711 0.784310 0.100 Uiso 1 1 calc R U . . .
H8B H 0.366814 0.888879 0.845235 0.100 Uiso 1 1 calc R U . . .
H8C H 0.368784 0.789167 0.798603 0.100 Uiso 1 1 calc R U . . .
C9 C 0.50243(19) 0.9685(3) 0.87077(17) 0.0946(11) Uani 1 1 d . . . . .
H9A H 0.493435 1.020716 0.836155 0.142 Uiso 1 1 calc R U . . .
H9B H 0.554810 0.961551 0.892030 0.142 Uiso 1 1 calc R U . . .
H9C H 0.479370 0.999953 0.898321 0.142 Uiso 1 1 calc R U . . .
C10 C 0.48095(16) 0.7691(3) 0.90167(12) 0.0753(8) Uani 1 1 d . . . . .
H10A H 0.463426 0.691432 0.886753 0.113 Uiso 1 1 calc R U . . .
H10B H 0.453416 0.798667 0.926278 0.113 Uiso 1 1 calc R U . . .
H10C H 0.532546 0.765100 0.926294 0.113 Uiso 1 1 calc R U . . .
C11 C 0.67109(9) 0.61154(15) 0.81500(8) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.699139 0.607786 0.787270 0.042 Uiso 1 1 calc R U . . .
H11B H 0.703849 0.639601 0.854683 0.042 Uiso 1 1 calc R U . . .
C12 C 0.62930(8) 0.40912(15) 0.77564(7) 0.0327(4) Uani 1 1 d . . . . .
C13 C 0.64326(9) 0.49103(15) 0.82211(8) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.62678(9) 0.46294(15) 0.87340(8) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.637822 0.517526 0.905484 0.042 Uiso 1 1 calc R U . . .
C15 C 0.59471(9) 0.35788(15) 0.87955(8) 0.0347(4) Uani 1 1 d . . . . .
C16 C 0.58126(9) 0.27907(15) 0.83189(8) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.559436 0.206781 0.834771 0.040 Uiso 1 1 calc R U . . .
C17 C 0.59840(8) 0.30174(14) 0.78044(7) 0.0319(4) Uani 1 1 d . . . . .
C18 C 0.57467(10) 0.32682(16) 0.93489(8) 0.0384(4) Uani 1 1 d . . . . .
C19 C 0.59264(12) 0.42530(17) 0.98178(9) 0.0468(5) Uani 1 1 d . . . . .
H19A H 0.644795 0.441682 0.995398 0.070 Uiso 1 1 calc R U . . .
H19B H 0.579029 0.401777 1.016370 0.070 Uiso 1 1 calc R U . . .
H19C H 0.565555 0.495172 0.963420 0.070 Uiso 1 1 calc R U . . .
C20 C 0.61694(11) 0.21796(16) 0.96475(8) 0.0429(4) Uani 1 1 d . . . . .
H20A H 0.603747 0.153195 0.936100 0.064 Uiso 1 1 calc R U . . .
H20B H 0.604934 0.198211 1.000626 0.064 Uiso 1 1 calc R U . . .
H20C H 0.669130 0.232971 0.976572 0.064 Uiso 1 1 calc R U . . .
C21 C 0.49302(11) 0.30254(19) 0.91544(9) 0.0486(5) Uani 1 1 d . . . . .
H21A H 0.465995 0.372205 0.896700 0.073 Uiso 1 1 calc R U . . .
H21B H 0.480486 0.281343 0.950890 0.073 Uiso 1 1 calc R U . . .
H21C H 0.480405 0.238545 0.886312 0.073 Uiso 1 1 calc R U . . .
C22 C 0.58070(9) 0.21315(15) 0.72969(8) 0.0333(4) Uani 1 1 d . . . . .
H22A H 0.580412 0.134418 0.746390 0.040 Uiso 1 1 calc R U . . .
H22B H 0.618594 0.215326 0.710800 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49965(9) 0.30662(15) 0.63138(7) 0.0319(4) Uani 1 1 d . . . . .
C24 C 0.50712(9) 0.23826(15) 0.68219(7) 0.0318(4) Uani 1 1 d . . . . .
C25 C 0.44479(9) 0.20016(15) 0.69177(8) 0.0339(4) Uani 1 1 d . . . . .
H25 H 0.449617 0.152592 0.725834 0.041 Uiso 1 1 calc R U . . .
C26 C 0.37519(9) 0.22939(15) 0.65305(8) 0.0335(4) Uani 1 1 d . . . . .
C27 C 0.37067(9) 0.30150(15) 0.60452(8) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.323975 0.323697 0.577992 0.040 Uiso 1 1 calc R U . . .
C28 C 0.43138(9) 0.34261(15) 0.59303(7) 0.0326(4) Uani 1 1 d . . . . .
C29 C 0.30827(9) 0.18366(16) 0.66529(8) 0.0380(4) Uani 1 1 d . . . . .
C30 C 0.23792(11) 0.2238(2) 0.61798(11) 0.0562(6) Uani 1 1 d . . . . .
H30A H 0.237282 0.200578 0.577820 0.084 Uiso 1 1 calc R U . . .
H30B H 0.234354 0.308450 0.619643 0.084 Uiso 1 1 calc R U . . .
H30C H 0.196740 0.188268 0.625928 0.084 Uiso 1 1 calc R U . . .
C31 C 0.30691(12) 0.05042(18) 0.66018(11) 0.0553(5) Uani 1 1 d . . . . .
H31A H 0.304058 0.028018 0.619340 0.083 Uiso 1 1 calc R U . . .
H31B H 0.264553 0.020092 0.668344 0.083 Uiso 1 1 calc R U . . .
H31C H 0.351261 0.018365 0.689605 0.083 Uiso 1 1 calc R U . . .
C32 C 0.31043(13) 0.2190(3) 0.72759(11) 0.0658(7) Uani 1 1 d . . . . .
H32A H 0.309135 0.303831 0.730025 0.099 Uiso 1 1 calc R U . . .
H32B H 0.355151 0.189948 0.757803 0.099 Uiso 1 1 calc R U . . .
H32C H 0.268402 0.186238 0.735352 0.099 Uiso 1 1 calc R U . . .
C33 C 0.42161(9) 0.43005(15) 0.54237(7) 0.0344(4) Uani 1 1 d . . . . .
H33A H 0.467580 0.437815 0.534144 0.041 Uiso 1 1 calc R U . . .
H33B H 0.383741 0.402181 0.505066 0.041 Uiso 1 1 calc R U . . .
C34 C 0.45198(9) 0.63141(15) 0.58693(7) 0.0335(4) Uani 1 1 d . . . . .
C35 C 0.39975(9) 0.54722(15) 0.56002(7) 0.0334(4) Uani 1 1 d . . . . .
C36 C 0.32749(9) 0.56937(15) 0.55350(7) 0.0346(4) Uani 1 1 d . . . . .
H36 H 0.291833 0.512963 0.534030 0.042 Uiso 1 1 calc R U . . .
C37 C 0.30565(9) 0.67043(16) 0.57431(8) 0.0354(4) Uani 1 1 d . . . . .
C38 C 0.35973(9) 0.75230(16) 0.60140(8) 0.0358(4) Uani 1 1 d . . . . .
H38 H 0.346397 0.822256 0.616162 0.043 Uiso 1 1 calc R U . . .
C39 C 0.43228(9) 0.73566(15) 0.60765(8) 0.0340(4) Uani 1 1 d . . . . .
C40 C 0.22686(9) 0.69364(16) 0.56951(8) 0.0392(4) Uani 1 1 d . . . . .
C41 C 0.17705(11) 0.58935(18) 0.54234(10) 0.0499(5) Uani 1 1 d . . . . .
H41A H 0.127542 0.606938 0.540678 0.075 Uiso 1 1 calc R U . . .
H41B H 0.194889 0.520713 0.567619 0.075 Uiso 1 1 calc R U . . .
H41C H 0.177068 0.574158 0.501458 0.075 Uiso 1 1 calc R U . . .
C42 C 0.19759(11) 0.79743(18) 0.52826(10) 0.0513(5) Uani 1 1 d . . . . .
H42A H 0.199000 0.780563 0.487950 0.077 Uiso 1 1 calc R U . . .
H42B H 0.227534 0.865751 0.544838 0.077 Uiso 1 1 calc R U . . .
H42C H 0.147417 0.812704 0.525473 0.077 Uiso 1 1 calc R U . . .
C43 C 0.22362(12) 0.7164(2) 0.63207(10) 0.0560(5) Uani 1 1 d . . . . .
H43A H 0.173087 0.728717 0.629052 0.084 Uiso 1 1 calc R U . . .
H43B H 0.252247 0.785572 0.649305 0.084 Uiso 1 1 calc R U . . .
H43C H 0.243434 0.649419 0.658149 0.084 Uiso 1 1 calc R U . . .
C44 C 0.48845(9) 0.82719(15) 0.63949(8) 0.0356(4) Uani 1 1 d . . . . .
H44A H 0.527281 0.828529 0.621601 0.043 Uiso 1 1 calc R U . . .
H44B H 0.465176 0.904590 0.633487 0.043 Uiso 1 1 calc R U . . .
C45 C 0.67834(9) 0.77689(16) 0.69040(8) 0.0375(4) Uani 1 1 d . . . . .
H45A H 0.716948 0.780018 0.730588 0.045 Uiso 1 1 calc R U . . .
H45B H 0.659446 0.856333 0.678945 0.045 Uiso 1 1 calc R U . . .
C46 C 0.70786(9) 0.72802(16) 0.64407(8) 0.0383(4) Uani 1 1 d . . . . .
H46A H 0.745774 0.780784 0.640116 0.046 Uiso 1 1 calc R U . . .
H46B H 0.668287 0.724631 0.604410 0.046 Uiso 1 1 calc R U . . .
C47 C 0.73997(10) 0.60739(17) 0.66053(8) 0.0398(4) Uani 1 1 d . . . . .
H47A H 0.784775 0.613776 0.696297 0.048 Uiso 1 1 calc R U . . .
H47B H 0.705126 0.559232 0.672175 0.048 Uiso 1 1 calc R U . . .
C48 C 0.75776(14) 0.5465(2) 0.61168(10) 0.0607(6) Uani 1 1 d . . . . .
H48A H 0.793589 0.593280 0.600583 0.073 Uiso 1 1 calc R U . . .
H48B H 0.713286 0.540852 0.575572 0.073 Uiso 1 1 calc R U . . .
C49 C 0.78809(15) 0.4263(2) 0.62935(12) 0.0669(7) Uani 1 1 d . . . . .
H49A H 0.754380 0.380978 0.643007 0.100 Uiso 1 1 calc R U . . .
H49B H 0.835039 0.431752 0.662107 0.100 Uiso 1 1 calc R U . . .
H49C H 0.794532 0.388047 0.594425 0.100 Uiso 1 1 calc R U . . .
C50 C 0.57775(10) 0.28590(16) 0.57297(8) 0.0385(4) Uani 1 1 d . . . . .
H50A H 0.612931 0.332743 0.561066 0.046 Uiso 1 1 calc R U . . .
H50B H 0.532502 0.280450 0.537557 0.046 Uiso 1 1 calc R U . . .
C51 C 0.60825(11) 0.16565(17) 0.59026(8) 0.0417(4) Uani 1 1 d . . . . .
H51A H 0.573399 0.118829 0.602584 0.050 Uiso 1 1 calc R U . . .
H51B H 0.653941 0.170933 0.625250 0.050 Uiso 1 1 calc R U . . .
C52 C 0.62308(12) 0.10534(18) 0.53829(9) 0.0488(5) Uani 1 1 d . . . . .
H52A H 0.577814 0.104013 0.502748 0.059 Uiso 1 1 calc R U . . .
H52B H 0.659502 0.150783 0.527294 0.059 Uiso 1 1 calc R U . . .
C53 C 0.65038(12) -0.01728(18) 0.55301(10) 0.0496(5) Uani 1 1 d . . . . .
H53A H 0.613084 -0.063513 0.562407 0.060 Uiso 1 1 calc R U . . .
H53B H 0.694521 -0.016255 0.589556 0.060 Uiso 1 1 calc R U . . .
C54 C 0.66796(17) -0.0757(2) 0.50230(12) 0.0698(7) Uani 1 1 d . . . . .
H54A H 0.624759 -0.075876 0.465717 0.105 Uiso 1 1 calc R U . . .
H54B H 0.683362 -0.155818 0.513801 0.105 Uiso 1 1 calc R U . . .
H54C H 0.707160 -0.033417 0.494530 0.105 Uiso 1 1 calc R U . . .
N1 N 0.36332(18) 0.5315(2) 0.80174(17) 0.1103(11) Uani 1 1 d . . . . .
C55 C 0.39513(13) 0.52541(19) 0.76938(12) 0.0583(6) Uani 1 1 d . . . . .
C56 C 0.43719(11) 0.51704(18) 0.73066(9) 0.0466(5) Uani 1 1 d . . . . .
H56A H 0.482255 0.561206 0.748075 0.070 Uiso 1 1 calc R U . . .
H56B H 0.409381 0.548695 0.690839 0.070 Uiso 1 1 calc R U . . .
H56C H 0.448770 0.435475 0.726504 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.390(2) . ?
O1 C45 1.453(2) . ?
O2 C12 1.368(2) . ?
O2 H2 0.92(3) . ?
O3 C23 1.395(2) . ?
O3 C50 1.451(2) . ?
O4 C34 1.374(2) . ?
O4 H4 0.93(3) . ?
C1 C6 1.391(2) . ?
C1 C2 1.401(2) . ?
C2 C3 1.388(2) . ?
C2 C44 1.523(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 C7 1.534(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.525(2) . ?
C7 C10 1.513(3) . ?
C7 C8 1.521(3) . ?
C7 C9 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.400(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.393(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 C18 1.530(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(2) . ?
C18 C21 1.533(3) . ?
C18 C20 1.535(3) . ?
C18 C19 1.539(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.521(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.397(2) . ?
C23 C24 1.399(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.398(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C29 1.532(2) . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(2) . ?
C29 C32 1.511(3) . ?
C29 C30 1.519(3) . ?
C29 C31 1.540(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.396(2) . ?
C34 C39 1.401(2) . ?
C35 C36 1.396(2) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C40 1.535(2) . ?
C38 C39 1.393(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.524(2) . ?
C40 C43 1.521(3) . ?
C40 C42 1.524(3) . ?
C40 C41 1.543(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.490(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.509(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.509(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.512(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1 C55 1.142(3) . ?
C55 C56 1.429(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C45 114.83(13) . . ?
C12 O2 H2 113.8(15) . . ?
C23 O3 C50 114.85(13) . . ?
C34 O4 H4 112.0(14) . . ?
O1 C1 C6 120.22(15) . . ?
O1 C1 C2 118.27(15) . . ?
C6 C1 C2 121.37(16) . . ?
C3 C2 C1 118.17(16) . . ?
C3 C2 C44 120.02(15) . . ?
C1 C2 C44 121.54(15) . . ?
C2 C3 C4 122.57(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.03(16) . . ?
C5 C4 C7 121.69(16) . . ?
C3 C4 C7 121.24(16) . . ?
C6 C5 C4 122.68(16) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C1 C6 C5 118.03(15) . . ?
C1 C6 C11 122.53(15) . . ?
C5 C6 C11 119.38(15) . . ?
C10 C7 C8 107.28(19) . . ?
C10 C7 C9 110.4(2) . . ?
C8 C7 C9 108.0(2) . . ?
C10 C7 C4 111.98(16) . . ?
C8 C7 C4 111.70(16) . . ?
C9 C7 C4 107.45(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.43(13) . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C17 122.61(15) . . ?
O2 C12 C13 116.94(15) . . ?
C17 C12 C13 120.43(16) . . ?
C14 C13 C12 118.77(16) . . ?
C14 C13 C11 120.45(15) . . ?
C12 C13 C11 120.65(15) . . ?
C13 C14 C15 122.65(16) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.60(16) . . ?
C14 C15 C18 123.32(16) . . ?
C16 C15 C18 120.07(15) . . ?
C17 C16 C15 122.95(16) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C12 118.56(16) . . ?
C16 C17 C22 120.16(15) . . ?
C12 C17 C22 121.23(15) . . ?
C15 C18 C21 109.65(15) . . ?
C15 C18 C20 109.01(15) . . ?
C21 C18 C20 109.42(16) . . ?
C15 C18 C19 112.20(15) . . ?
C21 C18 C19 107.91(16) . . ?
C20 C18 C19 108.61(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 110.76(13) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O3 C23 C28 120.35(15) . . ?
O3 C23 C24 118.45(14) . . ?
C28 C23 C24 121.08(15) . . ?
C25 C24 C23 118.59(15) . . ?
C25 C24 C22 119.10(15) . . ?
C23 C24 C22 122.11(15) . . ?
C24 C25 C26 122.31(16) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.91(16) . . ?
C27 C26 C29 122.94(15) . . ?
C25 C26 C29 120.14(15) . . ?
C26 C27 C28 123.09(15) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C23 117.86(15) . . ?
C27 C28 C33 119.47(15) . . ?
C23 C28 C33 122.55(15) . . ?
C32 C29 C30 110.29(18) . . ?
C32 C29 C26 110.55(16) . . ?
C30 C29 C26 112.23(15) . . ?
C32 C29 C31 109.82(19) . . ?
C30 C29 C31 105.04(17) . . ?
C26 C29 C31 108.74(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 110.17(14) . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C35 117.17(15) . . ?
O4 C34 C39 122.33(16) . . ?
C35 C34 C39 120.48(15) . . ?
C34 C35 C36 118.84(16) . . ?
C34 C35 C33 120.71(15) . . ?
C36 C35 C33 120.30(16) . . ?
C37 C36 C35 122.68(17) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 116.70(16) . . ?
C36 C37 C40 123.10(16) . . ?
C38 C37 C40 120.20(16) . . ?
C39 C38 C37 122.86(17) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 118.41(16) . . ?
C38 C39 C44 119.78(16) . . ?
C34 C39 C44 121.73(15) . . ?
C43 C40 C42 110.59(17) . . ?
C43 C40 C37 109.60(15) . . ?
C42 C40 C37 109.45(15) . . ?
C43 C40 C41 107.77(17) . . ?
C42 C40 C41 107.48(16) . . ?
C37 C40 C41 111.92(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 110.86(14) . . ?
C2 C44 H44A 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C2 C44 H44B 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O1 C45 C46 106.68(14) . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 112.62(15) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 114.84(16) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 113.20(18) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 C51 112.53(14) . . ?
O3 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
O3 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.70(15) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 113.18(17) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 113.26(18) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 C56 178.0(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C45 O1 C1 C6 -91.05(18) . . . . ?
C45 O1 C1 C2 93.09(18) . . . . ?
O1 C1 C2 C3 -179.94(15) . . . . ?
C6 C1 C2 C3 4.2(3) . . . . ?
O1 C1 C2 C44 6.0(2) . . . . ?
C6 C1 C2 C44 -169.77(16) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C44 C2 C3 C4 172.71(16) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C7 176.14(16) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C7 C4 C5 C6 -175.91(16) . . . . ?
O1 C1 C6 C5 -179.77(14) . . . . ?
C2 C1 C6 C5 -4.0(2) . . . . ?
O1 C1 C6 C11 -2.7(2) . . . . ?
C2 C1 C6 C11 173.03(15) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 C11 -176.17(15) . . . . ?
C5 C4 C7 C10 -27.4(3) . . . . ?
C3 C4 C7 C10 155.1(2) . . . . ?
C5 C4 C7 C8 -147.73(19) . . . . ?
C3 C4 C7 C8 34.8(2) . . . . ?
C5 C4 C7 C9 94.0(2) . . . . ?
C3 C4 C7 C9 -83.5(3) . . . . ?
C1 C6 C11 C13 -105.14(18) . . . . ?
C5 C6 C11 C13 71.9(2) . . . . ?
O2 C12 C13 C14 -177.40(14) . . . . ?
C17 C12 C13 C14 0.9(2) . . . . ?
O2 C12 C13 C11 6.7(2) . . . . ?
C17 C12 C13 C11 -174.99(14) . . . . ?
C6 C11 C13 C14 -83.36(19) . . . . ?
C6 C11 C13 C12 92.45(18) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C11 C13 C14 C15 173.75(15) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C13 C14 C15 C18 -178.54(16) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C18 C15 C16 C17 -179.76(15) . . . . ?
C15 C16 C17 C12 -1.2(2) . . . . ?
C15 C16 C17 C22 -178.62(15) . . . . ?
O2 C12 C17 C16 178.90(15) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
O2 C12 C17 C22 -3.7(2) . . . . ?
C13 C12 C17 C22 178.10(14) . . . . ?
C14 C15 C18 C21 120.97(18) . . . . ?
C16 C15 C18 C21 -59.2(2) . . . . ?
C14 C15 C18 C20 -119.27(18) . . . . ?
C16 C15 C18 C20 60.5(2) . . . . ?
C14 C15 C18 C19 1.1(2) . . . . ?
C16 C15 C18 C19 -179.14(16) . . . . ?
C16 C17 C22 C24 93.35(18) . . . . ?
C12 C17 C22 C24 -84.00(19) . . . . ?
C50 O3 C23 C28 -77.24(19) . . . . ?
C50 O3 C23 C24 106.62(17) . . . . ?
O3 C23 C24 C25 -179.72(15) . . . . ?
C28 C23 C24 C25 4.2(2) . . . . ?
O3 C23 C24 C22 5.6(2) . . . . ?
C28 C23 C24 C22 -170.54(15) . . . . ?
C17 C22 C24 C25 -82.09(19) . . . . ?
C17 C22 C24 C23 92.60(19) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C22 C24 C25 C26 173.78(16) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C24 C25 C26 C29 179.19(16) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C29 C26 C27 C28 -179.57(16) . . . . ?
C26 C27 C28 C23 1.8(3) . . . . ?
C26 C27 C28 C33 -174.35(16) . . . . ?
O3 C23 C28 C27 179.47(15) . . . . ?
C24 C23 C28 C27 -4.5(2) . . . . ?
O3 C23 C28 C33 -4.5(2) . . . . ?
C24 C23 C28 C33 171.53(15) . . . . ?
C27 C26 C29 C32 -122.3(2) . . . . ?
C25 C26 C29 C32 57.0(2) . . . . ?
C27 C26 C29 C30 1.3(3) . . . . ?
C25 C26 C29 C30 -179.39(18) . . . . ?
C27 C26 C29 C31 117.08(19) . . . . ?
C25 C26 C29 C31 -63.6(2) . . . . ?
C27 C28 C33 C35 71.3(2) . . . . ?
C23 C28 C33 C35 -104.62(18) . . . . ?
O4 C34 C35 C36 -177.51(14) . . . . ?
C39 C34 C35 C36 0.8(2) . . . . ?
O4 C34 C35 C33 7.0(2) . . . . ?
C39 C34 C35 C33 -174.71(15) . . . . ?
C28 C33 C35 C34 93.73(18) . . . . ?
C28 C33 C35 C36 -81.68(19) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C33 C35 C36 C37 173.54(15) . . . . ?
C35 C36 C37 C38 1.5(2) . . . . ?
C35 C36 C37 C40 -177.63(16) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C40 C37 C38 C39 179.30(16) . . . . ?
C37 C38 C39 C34 -1.3(3) . . . . ?
C37 C38 C39 C44 -178.05(15) . . . . ?
O4 C34 C39 C38 178.95(15) . . . . ?
C35 C34 C39 C38 0.8(2) . . . . ?
O4 C34 C39 C44 -4.3(2) . . . . ?
C35 C34 C39 C44 177.50(15) . . . . ?
C36 C37 C40 C43 122.61(19) . . . . ?
C38 C37 C40 C43 -56.5(2) . . . . ?
C36 C37 C40 C42 -115.95(19) . . . . ?
C38 C37 C40 C42 65.0(2) . . . . ?
C36 C37 C40 C41 3.1(2) . . . . ?
C38 C37 C40 C41 -176.00(16) . . . . ?
C3 C2 C44 C39 -82.8(2) . . . . ?
C1 C2 C44 C39 91.09(19) . . . . ?
C38 C39 C44 C2 90.93(19) . . . . ?
C34 C39 C44 C2 -85.8(2) . . . . ?
C1 O1 C45 C46 -177.35(14) . . . . ?
O1 C45 C46 C47 -61.97(18) . . . . ?
C45 C46 C47 C48 169.55(18) . . . . ?
C46 C47 C48 C49 -178.9(2) . . . . ?
C23 O3 C50 C51 -76.13(18) . . . . ?
O3 C50 C51 C52 179.25(16) . . . . ?
C50 C51 C52 C53 -177.33(17) . . . . ?
C51 C52 C53 C54 -177.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O3 0.92(3) 1.79(3) 2.7092(17) 174(2) . yes
O4 H4 O1 0.93(3) 1.79(3) 2.7163(17) 173(2) . yes
C47 H47B O2 0.99 2.41 3.375(2) 163.6 . yes

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_LigandTriclinicdotMeCN
_database_code_depnum_ccdc_archive 'CCDC 2133120'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_LigandTriclinicdotMeCN 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.25 eA-3  
RESPONSE: ...A few od residual peaks seem to be a consequence of the
twinning. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 O4, C2 H3 N'
_chemical_formula_sum            'C56 H79 N O4'
_chemical_formula_weight         830.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.5697(2)
_cell_length_b                   17.7560(6)
_cell_length_c                   24.6362(3)
_cell_angle_alpha                94.3452(19)
_cell_angle_beta                 90.0311(13)
_cell_angle_gamma                99.536(2)
_cell_volume                     4976.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17862
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      69.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            58481
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         68.565
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             26581
_reflns_number_gt                18806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2125P)²+6.4700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26581
_refine_ls_number_parameters     1134
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1265
_refine_ls_wR_factor_ref         0.3437
_refine_ls_wR_factor_gt          0.3162
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2906(3) 0.4294(2) 0.66450(14) 0.0296(8) Uani 1 1 d . . . . .
O2 O 0.3825(3) 0.4288(2) 0.56237(14) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.345348 0.430514 0.591602 0.046 Uiso 1 1 calc R U . . .
O3 O 0.6490(3) 0.4370(2) 0.59363(14) 0.0294(8) Uani 1 1 d . . . . .
O4 O 0.5466(3) 0.4187(2) 0.69278(15) 0.0321(9) Uani 1 1 d . . . . .
H4 H 0.582943 0.421808 0.663322 0.048 Uiso 1 1 calc R U . . .
C1 C 0.2343(5) 0.3537(3) 0.6720(2) 0.0240(12) Uani 1 1 d . . . . .
C2 C 0.2669(5) 0.3170(3) 0.7160(2) 0.0278(12) Uani 1 1 d . . . . .
C3 C 0.2130(5) 0.2433(3) 0.7207(2) 0.0286(12) Uani 1 1 d . . . . .
H3 H 0.233687 0.217814 0.750853 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1288(5) 0.2032(3) 0.6834(2) 0.0302(12) Uani 1 1 d . . . . .
C5 C 0.1025(5) 0.2429(3) 0.6391(2) 0.0301(12) Uani 1 1 d . . . . .
H5 H 0.045205 0.217965 0.613182 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1568(5) 0.3171(3) 0.6317(2) 0.0257(11) Uani 1 1 d . . . . .
C7 C 0.0635(5) 0.1221(3) 0.6903(2) 0.0359(12) Uani 1 1 d . U . . .
C8 C -0.0623(6) 0.1295(4) 0.7092(4) 0.0589(19) Uani 1 1 d . U . . .
H8A H -0.058233 0.160101 0.744150 0.088 Uiso 1 1 calc R U . . .
H8B H -0.107135 0.078433 0.713305 0.088 Uiso 1 1 calc R U . . .
H8C H -0.100991 0.154701 0.681979 0.088 Uiso 1 1 calc R U . . .
C9 C 0.0577(7) 0.0720(4) 0.6367(3) 0.0506(16) Uani 1 1 d . U . . .
H9A H 0.014707 0.094144 0.609316 0.076 Uiso 1 1 calc R U . . .
H9B H 0.017250 0.020293 0.642436 0.076 Uiso 1 1 calc R U . . .
H9C H 0.137323 0.069620 0.624003 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1192(6) 0.0821(3) 0.7344(3) 0.0296(12) Uani 1 1 d . U . . .
H10A H 0.201402 0.080512 0.725612 0.044 Uiso 1 1 calc R U . . .
H10B H 0.076735 0.029709 0.735822 0.044 Uiso 1 1 calc R U . . .
H10C H 0.114883 0.110485 0.769816 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1372(5) 0.3527(3) 0.5785(2) 0.0262(13) Uani 1 1 d . . . . .
H11A H 0.054831 0.336636 0.566042 0.031 Uiso 1 1 calc R U . . .
H11B H 0.152389 0.409282 0.584522 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3374(5) 0.3644(3) 0.5311(2) 0.0252(11) Uani 1 1 d . . . . .
C13 C 0.2192(5) 0.3270(3) 0.5353(2) 0.0255(11) Uani 1 1 d . . . . .
C14 C 0.1794(5) 0.2618(3) 0.5012(2) 0.0269(12) Uani 1 1 d . . . . .
H14 H 0.101203 0.236277 0.504814 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2515(5) 0.2320(3) 0.46131(19) 0.0270(11) Uani 1 1 d . . . . .
C16 C 0.3650(5) 0.2715(3) 0.4582(2) 0.0286(12) Uani 1 1 d . . . . .
H16 H 0.415215 0.253544 0.431470 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4091(4) 0.3358(3) 0.49225(19) 0.0247(11) Uani 1 1 d . . . . .
C18 C 0.2030(5) 0.1591(3) 0.4262(2) 0.0292(12) Uani 1 1 d . . . . .
C19 C 0.1510(6) 0.0957(4) 0.4619(3) 0.0422(16) Uani 1 1 d . . . . .
H19A H 0.211248 0.086359 0.487357 0.063 Uiso 1 1 calc R U . . .
H19B H 0.123255 0.048734 0.438888 0.063 Uiso 1 1 calc R U . . .
H19C H 0.085257 0.111421 0.482357 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1031(5) 0.1760(4) 0.3892(2) 0.0422(15) Uani 1 1 d . . . . .
H20A H 0.041769 0.193519 0.411916 0.063 Uiso 1 1 calc R U . . .
H20B H 0.069852 0.129237 0.367072 0.063 Uiso 1 1 calc R U . . .
H20C H 0.134700 0.215916 0.365316 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2956(5) 0.1314(3) 0.3893(2) 0.0352(13) Uani 1 1 d . . . . .
H21A H 0.330535 0.172742 0.367252 0.053 Uiso 1 1 calc R U . . .
H21B H 0.259093 0.087289 0.365292 0.053 Uiso 1 1 calc R U . . .
H21C H 0.356796 0.116210 0.411610 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5397(5) 0.3716(3) 0.4903(2) 0.0271(11) Uani 1 1 d . . . . .
H22A H 0.566673 0.368611 0.452163 0.032 Uiso 1 1 calc R U . . .
H22B H 0.549729 0.426375 0.503630 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6597(5) 0.3627(3) 0.5748(2) 0.0266(13) Uani 1 1 d . . . . .
C24 C 0.6135(5) 0.3303(3) 0.5250(2) 0.0260(11) Uani 1 1 d . . . . .
C25 C 0.6282(5) 0.2556(3) 0.5086(2) 0.0274(12) Uani 1 1 d . . . . .
H25 H 0.597428 0.233689 0.474133 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6862(5) 0.2119(3) 0.5406(2) 0.0277(11) Uani 1 1 d . . . . .
C27 C 0.7307(5) 0.2466(3) 0.5908(2) 0.0298(12) Uani 1 1 d . . . . .
H27 H 0.771087 0.218176 0.613363 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7185(5) 0.3206(3) 0.6093(2) 0.0253(11) Uani 1 1 d . . . . .
C29 C 0.7019(5) 0.1301(4) 0.5225(2) 0.0358(13) Uani 1 1 d . . . . .
C30 C 0.6170(8) 0.0945(4) 0.4764(3) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.537251 0.101801 0.486060 0.087 Uiso 1 1 calc R U . . .
H30B H 0.619694 0.039558 0.470677 0.087 Uiso 1 1 calc R U . . .
H30C H 0.639635 0.119192 0.442862 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8291(7) 0.1307(4) 0.5036(3) 0.0572(19) Uani 1 1 d . . . . .
H31A H 0.843386 0.160806 0.471800 0.086 Uiso 1 1 calc R U . . .
H31B H 0.841200 0.078067 0.493800 0.086 Uiso 1 1 calc R U . . .
H31C H 0.883396 0.153599 0.533121 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6795(7) 0.0779(4) 0.5693(2) 0.0450(15) Uani 1 1 d . . . . .
H32A H 0.739329 0.094567 0.597830 0.067 Uiso 1 1 calc R U . . .
H32B H 0.683038 0.025014 0.555789 0.067 Uiso 1 1 calc R U . . .
H32C H 0.601778 0.080742 0.584332 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7518(5) 0.3482(3) 0.6671(2) 0.0274(13) Uani 1 1 d . . . . .
H33A H 0.826624 0.331709 0.676252 0.033 Uiso 1 1 calc R U . . .
H33B H 0.764746 0.404936 0.670503 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5613(5) 0.3531(3) 0.7153(2) 0.0274(11) Uani 1 1 d . . . . .
C35 C 0.6611(5) 0.3189(3) 0.70665(19) 0.0245(11) Uani 1 1 d . . . . .
C36 C 0.6713(5) 0.2528(3) 0.7313(2) 0.0303(13) Uani 1 1 d . . . . .
H36 H 0.738738 0.229579 0.724710 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5820(5) 0.2186(3) 0.7665(2) 0.0315(12) Uani 1 1 d . . . . .
C38 C 0.4868(5) 0.2561(3) 0.7752(2) 0.0307(12) Uani 1 1 d . . . . .
H38 H 0.427836 0.235788 0.799385 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4733(5) 0.3214(3) 0.75035(19) 0.0264(11) Uani 1 1 d . . . . .
C40 C 0.5948(5) 0.1444(3) 0.7908(2) 0.0354(12) Uani 1 1 d . U . . .
C41 C 0.6084(6) 0.0830(3) 0.7437(3) 0.0333(13) Uani 1 1 d . U . . .
H41A H 0.540292 0.076357 0.719034 0.050 Uiso 1 1 calc R U . . .
H41B H 0.613510 0.034136 0.758817 0.050 Uiso 1 1 calc R U . . .
H41C H 0.679815 0.099745 0.723495 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7057(6) 0.1573(4) 0.8271(3) 0.0448(14) Uani 1 1 d . U . . .
H42A H 0.773105 0.180210 0.806420 0.067 Uiso 1 1 calc R U . . .
H42B H 0.719689 0.108060 0.838992 0.067 Uiso 1 1 calc R U . . .
H42C H 0.694967 0.191705 0.859029 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4880(6) 0.1147(4) 0.8251(3) 0.0464(15) Uani 1 1 d . U . . .
H43A H 0.483605 0.150859 0.856816 0.070 Uiso 1 1 calc R U . . .
H43B H 0.496000 0.064565 0.837278 0.070 Uiso 1 1 calc R U . . .
H43C H 0.416364 0.109909 0.802936 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3625(5) 0.3556(3) 0.7574(2) 0.0312(12) Uani 1 1 d . . . . .
H44A H 0.380285 0.411168 0.752470 0.037 Uiso 1 1 calc R U . . .
H44B H 0.333169 0.349297 0.794776 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2315(6) 0.4899(3) 0.6866(2) 0.0326(13) Uani 1 1 d . . . . .
H45A H 0.227834 0.489893 0.726792 0.039 Uiso 1 1 calc R U . . .
H45B H 0.150476 0.482863 0.671858 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3010(5) 0.5643(3) 0.6704(2) 0.0324(12) Uani 1 1 d . . . . .
H46A H 0.259790 0.606934 0.683003 0.039 Uiso 1 1 calc R U . . .
H46B H 0.304901 0.562752 0.630234 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4251(5) 0.5800(3) 0.6941(2) 0.0309(12) Uani 1 1 d . . . . .
H47A H 0.421416 0.596281 0.733260 0.037 Uiso 1 1 calc R U . . .
H47B H 0.457364 0.531573 0.691060 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5068(6) 0.6391(5) 0.6675(3) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.473763 0.687245 0.669327 0.074 Uiso 1 1 calc R U . . .
H48B H 0.513620 0.622070 0.628625 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6286(7) 0.6552(5) 0.6937(3) 0.065(2) Uani 1 1 d . . . . .
H49A H 0.621529 0.662637 0.733331 0.098 Uiso 1 1 calc R U . . .
H49B H 0.673392 0.701512 0.680041 0.098 Uiso 1 1 calc R U . . .
H49C H 0.669120 0.611679 0.684659 0.098 Uiso 1 1 calc R U . . .
C50 C 0.7252(5) 0.4978(3) 0.5688(2) 0.0309(12) Uani 1 1 d . . . . .
H50A H 0.691908 0.545654 0.574317 0.037 Uiso 1 1 calc R U . . .
H50B H 0.727663 0.484470 0.529083 0.037 Uiso 1 1 calc R U . . .
C51 C 0.8489(5) 0.5117(3) 0.5918(2) 0.0315(12) Uani 1 1 d . . . . .
H51A H 0.883308 0.464376 0.585427 0.038 Uiso 1 1 calc R U . . .
H51B H 0.846674 0.524020 0.631640 0.038 Uiso 1 1 calc R U . . .
C52 C 0.9262(5) 0.5771(3) 0.5659(2) 0.0341(13) Uani 1 1 d . . . . .
H52A H 0.891901 0.624384 0.572928 0.041 Uiso 1 1 calc R U . . .
H52B H 0.926266 0.565079 0.526041 0.041 Uiso 1 1 calc R U . . .
C53 C 1.0539(5) 0.5923(3) 0.5873(2) 0.0363(13) Uani 1 1 d . . . . .
H53A H 1.053930 0.602696 0.627404 0.044 Uiso 1 1 calc R U . . .
H53B H 1.089362 0.545769 0.579147 0.044 Uiso 1 1 calc R U . . .
C54 C 1.1286(6) 0.6594(4) 0.5626(3) 0.0489(17) Uani 1 1 d . . . . .
H54A H 1.125875 0.650722 0.522857 0.073 Uiso 1 1 calc R U . . .
H54B H 1.209806 0.664133 0.575566 0.073 Uiso 1 1 calc R U . . .
H54C H 1.098394 0.706619 0.573516 0.073 Uiso 1 1 calc R U . . .
O5 O 0.8274(3) 0.5702(2) 0.83578(14) 0.0292(8) Uani 1 1 d . U . . .
O6 O 0.9164(4) 0.5685(2) 0.93835(14) 0.0320(9) Uani 1 1 d . . . . .
H6 H 0.879835 0.567068 0.908739 0.048 Uiso 1 1 calc R U . . .
O7 O 1.1793(3) 0.5603(2) 0.90517(14) 0.0273(8) Uani 1 1 d . . . . .
O8 O 1.0861(4) 0.5811(2) 0.80627(15) 0.0351(9) Uani 1 1 d . . . . .
H8 H 1.126710 0.573985 0.833101 0.053 Uiso 1 1 calc R U . . .
C55 C 0.8151(5) 0.6428(3) 0.8293(2) 0.0212(11) Uani 1 1 d . U . . .
C56 C 0.8605(5) 0.6817(3) 0.7850(2) 0.0290(11) Uani 1 1 d . U . . .
C57 C 0.8445(5) 0.7576(3) 0.7811(2) 0.0276(12) Uani 1 1 d . . . . .
H57 H 0.878525 0.783884 0.751271 0.033 Uiso 1 1 calc R U . . .
C58 C 0.7808(5) 0.7966(3) 0.8189(2) 0.0286(11) Uani 1 1 d . . . . .
C59 C 0.7356(5) 0.7556(3) 0.86279(19) 0.0262(11) Uani 1 1 d . . . . .
H59 H 0.693549 0.780423 0.889887 0.031 Uiso 1 1 calc R U . . .
C60 C 0.7493(5) 0.6812(3) 0.8683(2) 0.0254(10) Uani 1 1 d . U . . .
C61 C 0.7577(5) 0.8766(3) 0.8129(2) 0.0335(12) Uani 1 1 d . . . . .
C62 C 0.8356(7) 0.9175(4) 0.7704(3) 0.0483(18) Uani 1 1 d . . . . .
H62A H 0.918071 0.918013 0.779646 0.072 Uiso 1 1 calc R U . . .
H62B H 0.820921 0.970201 0.769716 0.072 Uiso 1 1 calc R U . . .
H62C H 0.817576 0.890394 0.734412 0.072 Uiso 1 1 calc R U . . .
C63 C 0.6274(6) 0.8691(4) 0.7947(3) 0.0558(19) Uani 1 1 d . . . . .
H63A H 0.615884 0.840855 0.758858 0.084 Uiso 1 1 calc R U . . .
H63B H 0.607139 0.920289 0.792622 0.084 Uiso 1 1 calc R U . . .
H63C H 0.576945 0.841521 0.821191 0.084 Uiso 1 1 calc R U . . .
C64 C 0.7761(6) 0.9262(3) 0.8667(3) 0.0455(15) Uani 1 1 d . . . . .
H64A H 0.721656 0.903632 0.893798 0.068 Uiso 1 1 calc R U . . .
H64B H 0.761420 0.977919 0.861094 0.068 Uiso 1 1 calc R U . . .
H64C H 0.856842 0.928975 0.879668 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7169(5) 0.6437(3) 0.9217(2) 0.0240(12) Uani 1 1 d . . . . .
H65A H 0.640414 0.655863 0.934385 0.029 Uiso 1 1 calc R U . . .
H65B H 0.709257 0.587365 0.915256 0.029 Uiso 1 1 calc R U . . .
C66 C 0.9055(5) 0.6350(3) 0.9696(2) 0.0275(11) Uani 1 1 d . . . . .
C67 C 0.8103(5) 0.6726(3) 0.9649(2) 0.0258(11) Uani 1 1 d . . . . .
C68 C 0.8052(5) 0.7386(3) 0.9984(2) 0.0244(11) Uani 1 1 d . . . . .
H68 H 0.739528 0.763846 0.995236 0.029 Uiso 1 1 calc R U . . .
C69 C 0.8935(5) 0.7692(3) 1.0367(2) 0.0285(11) Uani 1 1 d . . . . .
C70 C 0.9873(4) 0.7289(3) 1.0410(2) 0.0258(11) Uani 1 1 d . . . . .
H70 H 1.047097 0.747322 1.067396 0.031 Uiso 1 1 calc R U . . .
C71 C 0.9960(5) 0.6629(3) 1.0080(2) 0.0274(11) Uani 1 1 d . . . . .
C72 C 0.8877(5) 0.8447(3) 1.0712(2) 0.0331(12) Uani 1 1 d . . . . .
C73 C 0.8801(7) 0.9072(4) 1.0328(3) 0.0432(16) Uani 1 1 d . . . . .
H73A H 0.875097 0.955417 1.054166 0.065 Uiso 1 1 calc R U . . .
H73B H 0.810132 0.892473 1.009466 0.065 Uiso 1 1 calc R U . . .
H73C H 0.950054 0.914005 1.010132 0.065 Uiso 1 1 calc R U . . .
C74 C 0.7767(6) 0.8339(4) 1.1066(3) 0.0454(16) Uani 1 1 d . . . . .
H74A H 0.773403 0.881243 1.129214 0.068 Uiso 1 1 calc R U . . .
H74B H 0.779465 0.791936 1.129960 0.068 Uiso 1 1 calc R U . . .
H74C H 0.706928 0.821553 1.082925 0.068 Uiso 1 1 calc R U . . .
C75 C 0.9933(5) 0.8699(4) 1.1090(3) 0.0393(14) Uani 1 1 d . . . . .
H75A H 1.065190 0.875259 1.087626 0.059 Uiso 1 1 calc R U . . .
H75B H 0.995907 0.831456 1.135321 0.059 Uiso 1 1 calc R U . . .
H75C H 0.986780 0.919198 1.128478 0.059 Uiso 1 1 calc R U . . .
C76 C 1.1042(5) 0.6258(3) 1.0096(2) 0.0259(11) Uani 1 1 d . . . . .
H76A H 1.084249 0.571197 0.996094 0.031 Uiso 1 1 calc R U . . .
H76B H 1.133060 0.628218 1.047590 0.031 Uiso 1 1 calc R U . . .
C77 C 1.2323(5) 0.6345(3) 0.9239(2) 0.0194(11) Uani 1 1 d . . . . .
C78 C 1.2008(5) 0.6665(3) 0.9742(2) 0.0264(11) Uani 1 1 d . . . . .
C79 C 1.2552(5) 0.7406(3) 0.9901(2) 0.0271(12) Uani 1 1 d . . . . .
H79 H 1.236285 0.762460 1.024707 0.033 Uiso 1 1 calc R U . . .
C80 C 1.3362(5) 0.7855(3) 0.9584(2) 0.0289(11) Uani 1 1 d . . . . .
C81 C 1.3605(5) 0.7505(3) 0.9083(2) 0.0262(11) Uani 1 1 d . . . . .
H81 H 1.414339 0.778701 0.885162 0.031 Uiso 1 1 calc R U . . .
C82 C 1.3099(5) 0.6766(3) 0.8904(2) 0.0281(12) Uani 1 1 d . . . . .
C83 C 1.3940(5) 0.8664(3) 0.9762(2) 0.0311(12) Uani 1 1 d . . . . .
C84 C 1.3269(9) 0.9044(4) 1.0201(4) 0.072(3) Uani 1 1 d . . . . .
H84A H 1.245123 0.900748 1.008310 0.108 Uiso 1 1 calc R U . . .
H84B H 1.362319 0.958400 1.026711 0.108 Uiso 1 1 calc R U . . .
H84C H 1.329763 0.878585 1.053764 0.108 Uiso 1 1 calc R U . . .
C85 C 1.5179(7) 0.8626(4) 0.9983(4) 0.066(2) Uani 1 1 d . . . . .
H85A H 1.511187 0.833320 1.030652 0.099 Uiso 1 1 calc R U . . .
H85B H 1.559403 0.914619 1.008029 0.099 Uiso 1 1 calc R U . . .
H85C H 1.561548 0.837460 0.970270 0.099 Uiso 1 1 calc R U . . .
C86 C 1.4094(8) 0.9178(4) 0.9287(3) 0.0565(19) Uani 1 1 d . . . . .
H86A H 1.459462 0.897203 0.901180 0.085 Uiso 1 1 calc R U . . .
H86B H 1.446012 0.969705 0.941954 0.085 Uiso 1 1 calc R U . . .
H86C H 1.332623 0.919417 0.912390 0.085 Uiso 1 1 calc R U . . .
C87 C 1.3305(5) 0.6454(3) 0.8317(2) 0.0171(10) Uani 1 1 d . . . . .
H87A H 1.414234 0.659250 0.822441 0.021 Uiso 1 1 calc R U . . .
H87B H 1.309567 0.588838 0.828373 0.021 Uiso 1 1 calc R U . . .
C88 C 1.1359(5) 0.6459(3) 0.7839(2) 0.0256(11) Uani 1 1 d . . . . .
C89 C 1.2541(5) 0.6802(3) 0.79267(19) 0.0261(11) Uani 1 1 d . . . . .
C90 C 1.2969(5) 0.7453(3) 0.7671(2) 0.0267(12) Uani 1 1 d . . . . .
H90 H 1.376445 0.768161 0.773409 0.032 Uiso 1 1 calc R U . . .
C91 C 1.2288(5) 0.7793(3) 0.7325(2) 0.0274(11) Uani 1 1 d . . . . .
C92 C 1.1124(5) 0.7436(3) 0.7238(2) 0.0274(11) Uani 1 1 d . . . . .
H92 H 1.064534 0.764549 0.699591 0.033 Uiso 1 1 calc R U . . .
C93 C 1.0636(5) 0.6778(3) 0.7495(2) 0.0276(11) Uani 1 1 d . . . . .
C94 C 1.2820(5) 0.8530(3) 0.7068(2) 0.0316(12) Uani 1 1 d . . . . .
C95 C 1.1939(5) 0.8810(3) 0.6698(2) 0.0394(14) Uani 1 1 d . . . . .
H95A H 1.226361 0.932362 0.659416 0.059 Uiso 1 1 calc R U . . .
H95B H 1.120599 0.882763 0.689401 0.059 Uiso 1 1 calc R U . . .
H95C H 1.178569 0.845797 0.637074 0.059 Uiso 1 1 calc R U . . .
C96 C 1.3887(5) 0.8403(4) 0.6724(2) 0.0413(14) Uani 1 1 d . . . . .
H96A H 1.447131 0.823349 0.695322 0.062 Uiso 1 1 calc R U . . .
H96B H 1.422917 0.888430 0.657325 0.062 Uiso 1 1 calc R U . . .
H96C H 1.364038 0.801167 0.642616 0.062 Uiso 1 1 calc R U . . .
C97 C 1.3219(7) 0.9165(4) 0.7514(3) 0.0445(16) Uani 1 1 d . . . . .
H97A H 1.384627 0.902321 0.773215 0.067 Uiso 1 1 calc R U . . .
H97B H 1.255586 0.923740 0.774822 0.067 Uiso 1 1 calc R U . . .
H97C H 1.351089 0.964328 0.734730 0.067 Uiso 1 1 calc R U . . .
C98 C 0.9349(5) 0.6445(3) 0.7432(2) 0.0282(12) Uani 1 1 d . . . . .
H98A H 0.924142 0.588784 0.747331 0.034 Uiso 1 1 calc R U . . .
H98B H 0.907840 0.651883 0.706143 0.034 Uiso 1 1 calc R U . . .
C99 C 0.7370(5) 0.5088(3) 0.8129(2) 0.0327(12) Uani 1 1 d . . . . .
H99A H 0.734870 0.508667 0.772750 0.039 Uiso 1 1 calc R U . . .
H99B H 0.659179 0.516214 0.826958 0.039 Uiso 1 1 calc R U . . .
C100 C 0.7661(5) 0.4353(3) 0.8293(2) 0.0299(12) Uani 1 1 d . . . . .
H10D H 0.702948 0.392900 0.816523 0.036 Uiso 1 1 calc R U . . .
H10E H 0.770329 0.436842 0.869516 0.036 Uiso 1 1 calc R U . . .
C101 C 0.8835(5) 0.4195(3) 0.8056(2) 0.0333(13) Uani 1 1 d . . . . .
H10F H 0.872428 0.404676 0.766131 0.040 Uiso 1 1 calc R U . . .
H10G H 0.941253 0.467474 0.809725 0.040 Uiso 1 1 calc R U . . .
C102 C 0.9326(7) 0.3581(5) 0.8317(3) 0.062(2) Uani 1 1 d . . . . .
H10H H 0.874396 0.310375 0.828093 0.074 Uiso 1 1 calc R U . . .
H10I H 0.945227 0.373392 0.870983 0.074 Uiso 1 1 calc R U . . .
C103 C 1.0472(7) 0.3421(5) 0.8073(3) 0.065(2) Uani 1 1 d . . . . .
H10J H 1.036509 0.329224 0.768028 0.098 Uiso 1 1 calc R U . . .
H10K H 1.071667 0.299097 0.824352 0.098 Uiso 1 1 calc R U . . .
H10L H 1.107551 0.387689 0.813748 0.098 Uiso 1 1 calc R U . . .
C104 C 1.2240(5) 0.4989(3) 0.9301(2) 0.0312(12) Uani 1 1 d . . . . .
H10M H 1.166509 0.450987 0.924073 0.037 Uiso 1 1 calc R U . . .
H10N H 1.232703 0.511714 0.969840 0.037 Uiso 1 1 calc R U . . .
C105 C 1.3419(6) 0.4856(3) 0.9069(2) 0.0352(13) Uani 1 1 d . . . . .
H10O H 1.333643 0.472789 0.867151 0.042 Uiso 1 1 calc R U . . .
H10P H 1.399914 0.533160 0.913205 0.042 Uiso 1 1 calc R U . . .
C106 C 1.3857(5) 0.4212(3) 0.9333(3) 0.0386(14) Uani 1 1 d . . . . .
H10Q H 1.393018 0.434005 0.973088 0.046 Uiso 1 1 calc R U . . .
H10R H 1.327443 0.373772 0.926898 0.046 Uiso 1 1 calc R U . . .
C107 C 1.5022(5) 0.4067(3) 0.9117(2) 0.0371(13) Uani 1 1 d . . . . .
H10S H 1.561397 0.453144 0.920106 0.044 Uiso 1 1 calc R U . . .
H10T H 1.496061 0.397091 0.871629 0.044 Uiso 1 1 calc R U . . .
C108 C 1.5437(6) 0.3391(4) 0.9354(3) 0.0519(18) Uani 1 1 d . . . . .
H10U H 1.546906 0.347158 0.975170 0.078 Uiso 1 1 calc R U . . .
H10V H 1.621933 0.334493 0.921689 0.078 Uiso 1 1 calc R U . . .
H10W H 1.489032 0.292052 0.924498 0.078 Uiso 1 1 calc R U . . .
N1 N 0.3771(7) 0.0687(4) 0.6332(4) 0.081(2) Uani 1 1 d . . . . .
C109 C 0.3883(6) 0.1302(4) 0.6220(3) 0.0453(15) Uani 1 1 d . . . . .
C110 C 0.4050(5) 0.2077(3) 0.6093(2) 0.0366(13) Uani 1 1 d . . . . .
H11C H 0.387233 0.239988 0.641199 0.055 Uiso 1 1 calc R U . . .
H11D H 0.352638 0.213048 0.579012 0.055 Uiso 1 1 calc R U . . .
H11E H 0.486530 0.223675 0.598789 0.055 Uiso 1 1 calc R U . . .
N2 N 1.1030(6) 0.9296(4) 0.8624(3) 0.0634(17) Uani 1 1 d . . . . .
C111 C 1.0828(6) 0.8684(4) 0.8748(3) 0.0394(14) Uani 1 1 d . . . . .
C112 C 1.0554(6) 0.7915(3) 0.8918(2) 0.0415(15) Uani 1 1 d . . . . .
H11F H 1.068338 0.792423 0.931191 0.062 Uiso 1 1 calc R U . . .
H11G H 1.106135 0.759263 0.872856 0.062 Uiso 1 1 calc R U . . .
H11H H 0.973234 0.770538 0.882951 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.419(7) . ?
O1 C45 1.441(6) . ?
O2 C12 1.356(6) . ?
O2 H2 0.8400 . ?
O3 C23 1.390(7) . ?
O3 C50 1.450(6) . ?
O4 C34 1.363(6) . ?
O4 H4 0.8400 . ?
C1 C6 1.385(8) . ?
C1 C2 1.389(8) . ?
C2 C3 1.366(8) . ?
C2 C44 1.542(7) . ?
C3 C4 1.403(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(7) . ?
C4 C7 1.533(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.530(8) . ?
C7 C9 1.530(9) . ?
C7 C10 1.539(8) . ?
C7 C8 1.551(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.521(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.389(7) . ?
C12 C13 1.425(7) . ?
C13 C14 1.390(8) . ?
C14 C15 1.417(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(8) . ?
C15 C18 1.526(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.542(7) . ?
C18 C19 1.525(9) . ?
C18 C21 1.526(8) . ?
C18 C20 1.553(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.518(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(7) . ?
C23 C28 1.416(8) . ?
C24 C25 1.394(8) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(7) . ?
C26 C29 1.528(8) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.499(7) . ?
C29 C30 1.529(9) . ?
C29 C32 1.530(8) . ?
C29 C31 1.542(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.491(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.400(7) . ?
C34 C39 1.409(7) . ?
C35 C36 1.383(8) . ?
C36 C37 1.436(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(8) . ?
C37 C40 1.517(8) . ?
C38 C39 1.382(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.512(8) . ?
C40 C42 1.539(9) . ?
C40 C43 1.540(8) . ?
C40 C41 1.558(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.523(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.484(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.523(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.514(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.525(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.543(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O5 C55 1.341(6) . ?
O5 C99 1.459(6) . ?
O6 C66 1.384(6) . ?
O6 H6 0.8400 . ?
O7 C77 1.401(6) . ?
O7 C104 1.457(6) . ?
O8 C88 1.355(6) . ?
O8 H8 0.8400 . ?
C55 C56 1.392(8) . ?
C55 C60 1.429(7) . ?
C56 C57 1.400(8) . ?
C56 C98 1.525(7) . ?
C57 C58 1.403(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(7) . ?
C58 C61 1.506(8) . ?
C59 C60 1.374(7) . ?
C59 H59 0.9500 . ?
C60 C65 1.536(7) . ?
C61 C62 1.528(9) . ?
C61 C64 1.530(9) . ?
C61 C63 1.554(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.516(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.389(8) . ?
C66 C71 1.412(8) . ?
C67 C68 1.390(7) . ?
C68 C69 1.402(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.404(7) . ?
C69 C72 1.542(8) . ?
C70 C71 1.392(7) . ?
C70 H70 0.9500 . ?
C71 C76 1.510(7) . ?
C72 C75 1.522(8) . ?
C72 C73 1.525(8) . ?
C72 C74 1.547(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.535(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.385(7) . ?
C77 C78 1.398(7) . ?
C78 C79 1.390(8) . ?
C79 C80 1.405(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(7) . ?
C80 C83 1.513(8) . ?
C81 C82 1.384(8) . ?
C81 H81 0.9500 . ?
C82 C87 1.542(7) . ?
C83 C84 1.514(9) . ?
C83 C86 1.532(8) . ?
C83 C85 1.546(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.536(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.403(7) . ?
C88 C89 1.411(7) . ?
C89 C90 1.378(8) . ?
C90 C91 1.395(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.400(8) . ?
C91 C94 1.534(7) . ?
C92 C93 1.405(8) . ?
C92 H92 0.9500 . ?
C93 C98 1.512(7) . ?
C94 C97 1.527(9) . ?
C94 C95 1.533(8) . ?
C94 C96 1.534(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.485(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.539(8) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.495(9) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.517(10) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 C105 1.527(8) . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
C105 C106 1.513(8) . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
C106 C107 1.503(8) . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C107 C108 1.518(8) . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
N1 C109 1.133(9) . ?
C109 C110 1.417(9) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
N2 C111 1.138(8) . ?
C111 C112 1.444(9) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C45 115.9(4) . . ?
C12 O2 H2 109.5 . . ?
C23 O3 C50 116.0(4) . . ?
C34 O4 H4 109.5 . . ?
C6 C1 C2 122.8(5) . . ?
C6 C1 O1 117.6(5) . . ?
C2 C1 O1 119.3(5) . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 C44 120.3(5) . . ?
C1 C2 C44 122.3(5) . . ?
C2 C3 C4 123.7(5) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C7 120.2(5) . . ?
C3 C4 C7 123.7(5) . . ?
C6 C5 C4 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C1 C6 C5 117.3(5) . . ?
C1 C6 C11 122.7(5) . . ?
C5 C6 C11 119.8(5) . . ?
C9 C7 C4 111.2(5) . . ?
C9 C7 C10 108.7(5) . . ?
C4 C7 C10 112.8(5) . . ?
C9 C7 C8 109.8(6) . . ?
C4 C7 C8 107.3(5) . . ?
C10 C7 C8 107.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 109.6(4) . . ?
C13 C11 H11A 109.8 . . ?
C6 C11 H11A 109.8 . . ?
C13 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 C17 118.0(5) . . ?
O2 C12 C13 122.8(5) . . ?
C17 C12 C13 119.2(5) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 C11 118.6(5) . . ?
C12 C13 C11 122.2(5) . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 116.2(5) . . ?
C16 C15 C18 124.3(5) . . ?
C14 C15 C18 119.5(5) . . ?
C15 C16 C17 123.3(5) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C12 C17 C16 119.8(5) . . ?
C12 C17 C22 119.7(5) . . ?
C16 C17 C22 120.3(5) . . ?
C19 C18 C21 109.7(5) . . ?
C19 C18 C15 110.4(5) . . ?
C21 C18 C15 112.3(5) . . ?
C19 C18 C20 107.9(5) . . ?
C21 C18 C20 107.6(4) . . ?
C15 C18 C20 108.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 110.8(4) . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 O3 121.8(5) . . ?
C24 C23 C28 121.0(5) . . ?
O3 C23 C28 117.1(5) . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C22 121.6(5) . . ?
C25 C24 C22 119.5(4) . . ?
C26 C25 C24 122.6(5) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 116.8(5) . . ?
C25 C26 C29 122.5(5) . . ?
C27 C26 C29 120.8(5) . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C23 117.8(5) . . ?
C27 C28 C33 118.9(5) . . ?
C23 C28 C33 122.7(5) . . ?
C26 C29 C30 112.3(5) . . ?
C26 C29 C32 111.2(5) . . ?
C30 C29 C32 106.7(5) . . ?
C26 C29 C31 108.9(5) . . ?
C30 C29 C31 109.5(6) . . ?
C32 C29 C31 108.2(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.8(5) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C35 122.8(5) . . ?
O4 C34 C39 117.3(5) . . ?
C35 C34 C39 119.9(5) . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 C33 118.9(5) . . ?
C34 C35 C33 121.0(5) . . ?
C35 C36 C37 121.4(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 116.5(5) . . ?
C38 C37 C40 124.0(5) . . ?
C36 C37 C40 119.5(5) . . ?
C39 C38 C37 123.3(5) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C34 119.0(5) . . ?
C38 C39 C44 120.9(5) . . ?
C34 C39 C44 119.9(5) . . ?
C37 C40 C42 109.4(5) . . ?
C37 C40 C43 111.8(5) . . ?
C42 C40 C43 109.0(5) . . ?
C37 C40 C41 108.7(4) . . ?
C42 C40 C41 108.6(5) . . ?
C43 C40 C41 109.2(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.3(4) . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O1 C45 C46 107.0(5) . . ?
O1 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
O1 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 112.7(5) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 114.7(5) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 113.0(5) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 C51 112.9(4) . . ?
O3 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
O3 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.7(4) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 113.6(5) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 112.9(5) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O5 C99 118.3(4) . . ?
C66 O6 H6 109.5 . . ?
C77 O7 C104 115.0(4) . . ?
C88 O8 H8 109.5 . . ?
O5 C55 C56 122.7(5) . . ?
O5 C55 C60 118.9(5) . . ?
C56 C55 C60 118.4(5) . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 C98 120.6(5) . . ?
C57 C56 C98 119.8(5) . . ?
C56 C57 C58 123.2(5) . . ?
C56 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C59 C58 C57 115.8(5) . . ?
C59 C58 C61 121.0(5) . . ?
C57 C58 C61 123.1(5) . . ?
C60 C59 C58 122.9(5) . . ?
C60 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C59 C60 C55 120.1(5) . . ?
C59 C60 C65 120.6(5) . . ?
C55 C60 C65 118.2(5) . . ?
C58 C61 C62 112.7(5) . . ?
C58 C61 C64 111.8(5) . . ?
C62 C61 C64 107.9(5) . . ?
C58 C61 C63 106.8(5) . . ?
C62 C61 C63 108.9(5) . . ?
C64 C61 C63 108.7(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C60 110.2(4) . . ?
C67 C65 H65A 109.6 . . ?
C60 C65 H65A 109.6 . . ?
C67 C65 H65B 109.6 . . ?
C60 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
O6 C66 C67 122.9(5) . . ?
O6 C66 C71 116.5(5) . . ?
C67 C66 C71 120.7(5) . . ?
C66 C67 C68 119.2(5) . . ?
C66 C67 C65 119.7(5) . . ?
C68 C67 C65 121.0(5) . . ?
C67 C68 C69 122.4(5) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C70 116.8(5) . . ?
C68 C69 C72 120.9(5) . . ?
C70 C69 C72 122.3(5) . . ?
C71 C70 C69 122.6(5) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C70 C71 C66 118.3(5) . . ?
C70 C71 C76 121.1(5) . . ?
C66 C71 C76 120.4(5) . . ?
C75 C72 C73 109.0(5) . . ?
C75 C72 C69 113.1(5) . . ?
C73 C72 C69 108.5(5) . . ?
C75 C72 C74 107.9(4) . . ?
C73 C72 C74 109.2(5) . . ?
C69 C72 C74 109.0(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 C78 110.6(4) . . ?
C71 C76 H76A 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C78 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C82 C77 C78 121.1(5) . . ?
C82 C77 O7 119.0(4) . . ?
C78 C77 O7 119.8(5) . . ?
C79 C78 C77 117.0(5) . . ?
C79 C78 C76 119.8(4) . . ?
C77 C78 C76 123.0(5) . . ?
C78 C79 C80 124.3(5) . . ?
C78 C79 H79 117.9 . . ?
C80 C79 H79 117.9 . . ?
C81 C80 C79 115.2(5) . . ?
C81 C80 C83 121.2(5) . . ?
C79 C80 C83 123.5(5) . . ?
C82 C81 C80 123.1(5) . . ?
C82 C81 H81 118.4 . . ?
C80 C81 H81 118.4 . . ?
C81 C82 C77 119.1(5) . . ?
C81 C82 C87 119.8(5) . . ?
C77 C82 C87 120.8(5) . . ?
C80 C83 C84 113.0(5) . . ?
C80 C83 C86 112.0(5) . . ?
C84 C83 C86 107.8(6) . . ?
C80 C83 C85 107.6(5) . . ?
C84 C83 C85 109.0(7) . . ?
C86 C83 C85 107.2(6) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C87 C82 108.6(4) . . ?
C89 C87 H87A 110.0 . . ?
C82 C87 H87A 110.0 . . ?
C89 C87 H87B 110.0 . . ?
C82 C87 H87B 110.0 . . ?
H87A C87 H87B 108.3 . . ?
O8 C88 C93 116.3(5) . . ?
O8 C88 C89 123.6(5) . . ?
C93 C88 C89 120.1(5) . . ?
C90 C89 C88 119.1(5) . . ?
C90 C89 C87 121.8(5) . . ?
C88 C89 C87 119.2(5) . . ?
C89 C90 C91 123.1(5) . . ?
C89 C90 H90 118.5 . . ?
C91 C90 H90 118.5 . . ?
C90 C91 C92 116.9(5) . . ?
C90 C91 C94 119.9(5) . . ?
C92 C91 C94 123.2(5) . . ?
C91 C92 C93 122.5(5) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C88 C93 C92 118.4(5) . . ?
C88 C93 C98 120.2(5) . . ?
C92 C93 C98 121.3(5) . . ?
C97 C94 C95 107.9(5) . . ?
C97 C94 C91 109.8(5) . . ?
C95 C94 C91 112.1(5) . . ?
C97 C94 C96 108.4(5) . . ?
C95 C94 C96 107.9(5) . . ?
C91 C94 C96 110.7(5) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 C56 112.1(4) . . ?
C93 C98 H98A 109.2 . . ?
C56 C98 H98A 109.2 . . ?
C93 C98 H98B 109.2 . . ?
C56 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
O5 C99 C100 107.7(4) . . ?
O5 C99 H99A 110.2 . . ?
C100 C99 H99A 110.2 . . ?
O5 C99 H99B 110.2 . . ?
C100 C99 H99B 110.2 . . ?
H99A C99 H99B 108.5 . . ?
C99 C100 C101 111.7(5) . . ?
C99 C100 H10D 109.3 . . ?
C101 C100 H10D 109.3 . . ?
C99 C100 H10E 109.3 . . ?
C101 C100 H10E 109.3 . . ?
H10D C100 H10E 107.9 . . ?
C102 C101 C100 114.1(5) . . ?
C102 C101 H10F 108.7 . . ?
C100 C101 H10F 108.7 . . ?
C102 C101 H10G 108.7 . . ?
C100 C101 H10G 108.7 . . ?
H10F C101 H10G 107.6 . . ?
C101 C102 C103 113.6(6) . . ?
C101 C102 H10H 108.8 . . ?
C103 C102 H10H 108.8 . . ?
C101 C102 H10I 108.8 . . ?
C103 C102 H10I 108.8 . . ?
H10H C102 H10I 107.7 . . ?
C102 C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O7 C104 C105 112.3(4) . . ?
O7 C104 H10M 109.2 . . ?
C105 C104 H10M 109.2 . . ?
O7 C104 H10N 109.2 . . ?
C105 C104 H10N 109.2 . . ?
H10M C104 H10N 107.9 . . ?
C106 C105 C104 111.1(5) . . ?
C106 C105 H10O 109.4 . . ?
C104 C105 H10O 109.4 . . ?
C106 C105 H10P 109.4 . . ?
C104 C105 H10P 109.4 . . ?
H10O C105 H10P 108.0 . . ?
C107 C106 C105 112.6(5) . . ?
C107 C106 H10Q 109.1 . . ?
C105 C106 H10Q 109.1 . . ?
C107 C106 H10R 109.1 . . ?
C105 C106 H10R 109.1 . . ?
H10Q C106 H10R 107.8 . . ?
C106 C107 C108 113.2(5) . . ?
C106 C107 H10S 108.9 . . ?
C108 C107 H10S 108.9 . . ?
C106 C107 H10T 108.9 . . ?
C108 C107 H10T 108.9 . . ?
H10S C107 H10T 107.8 . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
C107 C108 H10W 109.5 . . ?
H10U C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
N1 C109 C110 178.3(9) . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N2 C111 C112 178.4(7) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 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
C45 O1 C1 C6 91.0(6) . . . . ?
C45 O1 C1 C2 -95.2(6) . . . . ?
C6 C1 C2 C3 -4.6(8) . . . . ?
O1 C1 C2 C3 -178.0(5) . . . . ?
C6 C1 C2 C44 173.6(5) . . . . ?
O1 C1 C2 C44 0.2(8) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C44 C2 C3 C4 -177.3(5) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C2 C3 C4 C7 -176.6(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C7 C4 C5 C6 178.3(5) . . . . ?
C2 C1 C6 C5 6.1(8) . . . . ?
O1 C1 C6 C5 179.6(5) . . . . ?
C2 C1 C6 C11 -169.0(5) . . . . ?
O1 C1 C6 C11 4.5(8) . . . . ?
C4 C5 C6 C1 -4.1(8) . . . . ?
C4 C5 C6 C11 171.2(5) . . . . ?
C5 C4 C7 C9 46.7(7) . . . . ?
C3 C4 C7 C9 -135.9(6) . . . . ?
C5 C4 C7 C10 169.2(5) . . . . ?
C3 C4 C7 C10 -13.4(8) . . . . ?
C5 C4 C7 C8 -73.3(7) . . . . ?
C3 C4 C7 C8 104.1(7) . . . . ?
C1 C6 C11 C13 92.4(6) . . . . ?
C5 C6 C11 C13 -82.6(6) . . . . ?
O2 C12 C13 C14 179.1(5) . . . . ?
C17 C12 C13 C14 1.6(7) . . . . ?
O2 C12 C13 C11 -5.2(8) . . . . ?
C17 C12 C13 C11 177.2(5) . . . . ?
C6 C11 C13 C14 92.0(6) . . . . ?
C6 C11 C13 C12 -83.7(6) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C11 C13 C14 C15 -177.5(5) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C18 178.5(5) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C18 C15 C16 C17 -177.0(5) . . . . ?
O2 C12 C17 C16 -177.9(5) . . . . ?
C13 C12 C17 C16 -0.2(7) . . . . ?
O2 C12 C17 C22 7.2(7) . . . . ?
C13 C12 C17 C22 -175.1(4) . . . . ?
C15 C16 C17 C12 -1.2(8) . . . . ?
C15 C16 C17 C22 173.7(5) . . . . ?
C16 C15 C18 C19 126.2(6) . . . . ?
C14 C15 C18 C19 -51.8(6) . . . . ?
C16 C15 C18 C21 3.3(7) . . . . ?
C14 C15 C18 C21 -174.7(5) . . . . ?
C16 C15 C18 C20 -115.7(6) . . . . ?
C14 C15 C18 C20 66.3(6) . . . . ?
C12 C17 C22 C24 91.4(6) . . . . ?
C16 C17 C22 C24 -83.6(6) . . . . ?
C50 O3 C23 C24 -75.7(7) . . . . ?
C50 O3 C23 C28 105.3(6) . . . . ?
O3 C23 C24 C25 179.6(5) . . . . ?
C28 C23 C24 C25 -1.5(8) . . . . ?
O3 C23 C24 C22 -5.2(8) . . . . ?
C28 C23 C24 C22 173.7(5) . . . . ?
C17 C22 C24 C23 -105.7(6) . . . . ?
C17 C22 C24 C25 69.5(6) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C22 C24 C25 C26 -174.4(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C25 C26 C29 179.8(5) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C29 C26 C27 C28 -179.8(5) . . . . ?
C26 C27 C28 C23 -1.0(8) . . . . ?
C26 C27 C28 C33 170.3(5) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
O3 C23 C28 C27 -179.5(5) . . . . ?
C24 C23 C28 C33 -169.4(5) . . . . ?
O3 C23 C28 C33 9.6(8) . . . . ?
C25 C26 C29 C30 -18.0(8) . . . . ?
C27 C26 C29 C30 162.2(6) . . . . ?
C25 C26 C29 C32 -137.4(6) . . . . ?
C27 C26 C29 C32 42.7(7) . . . . ?
C25 C26 C29 C31 103.4(6) . . . . ?
C27 C26 C29 C31 -76.4(7) . . . . ?
C27 C28 C33 C35 -78.1(7) . . . . ?
C23 C28 C33 C35 92.7(6) . . . . ?
O4 C34 C35 C36 179.3(5) . . . . ?
C39 C34 C35 C36 1.9(7) . . . . ?
O4 C34 C35 C33 -6.7(8) . . . . ?
C39 C34 C35 C33 176.0(5) . . . . ?
C28 C33 C35 C36 93.9(6) . . . . ?
C28 C33 C35 C34 -80.3(6) . . . . ?
C34 C35 C36 C37 -0.9(8) . . . . ?
C33 C35 C36 C37 -175.1(5) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C35 C36 C37 C40 177.6(5) . . . . ?
C36 C37 C38 C39 2.4(8) . . . . ?
C40 C37 C38 C39 -176.4(5) . . . . ?
C37 C38 C39 C34 -1.5(8) . . . . ?
C37 C38 C39 C44 174.4(5) . . . . ?
O4 C34 C39 C38 -178.3(5) . . . . ?
C35 C34 C39 C38 -0.7(7) . . . . ?
O4 C34 C39 C44 5.8(7) . . . . ?
C35 C34 C39 C44 -176.6(4) . . . . ?
C38 C37 C40 C42 -119.5(6) . . . . ?
C36 C37 C40 C42 61.8(7) . . . . ?
C38 C37 C40 C43 1.4(8) . . . . ?
C36 C37 C40 C43 -177.3(5) . . . . ?
C38 C37 C40 C41 122.0(6) . . . . ?
C36 C37 C40 C41 -56.7(7) . . . . ?
C38 C39 C44 C2 -85.1(6) . . . . ?
C34 C39 C44 C2 90.7(6) . . . . ?
C3 C2 C44 C39 70.4(6) . . . . ?
C1 C2 C44 C39 -107.7(6) . . . . ?
C1 O1 C45 C46 -175.8(4) . . . . ?
O1 C45 C46 C47 -62.4(6) . . . . ?
C45 C46 C47 C48 163.4(6) . . . . ?
C46 C47 C48 C49 177.8(6) . . . . ?
C23 O3 C50 C51 -79.4(6) . . . . ?
O3 C50 C51 C52 -178.6(5) . . . . ?
C50 C51 C52 C53 -178.8(5) . . . . ?
C51 C52 C53 C54 -178.0(5) . . . . ?
C99 O5 C55 C56 -90.6(7) . . . . ?
C99 O5 C55 C60 87.2(6) . . . . ?
O5 C55 C56 C57 -179.8(5) . . . . ?
C60 C55 C56 C57 2.4(8) . . . . ?
O5 C55 C56 C98 -4.4(8) . . . . ?
C60 C55 C56 C98 177.8(5) . . . . ?
C55 C56 C57 C58 -2.3(8) . . . . ?
C98 C56 C57 C58 -177.7(5) . . . . ?
C56 C57 C58 C59 1.7(8) . . . . ?
C56 C57 C58 C61 -176.3(5) . . . . ?
C57 C58 C59 C60 -1.6(8) . . . . ?
C61 C58 C59 C60 176.5(5) . . . . ?
C58 C59 C60 C55 2.0(8) . . . . ?
C58 C59 C60 C65 169.4(5) . . . . ?
O5 C55 C60 C59 179.8(5) . . . . ?
C56 C55 C60 C59 -2.3(8) . . . . ?
O5 C55 C60 C65 12.1(7) . . . . ?
C56 C55 C60 C65 -170.1(5) . . . . ?
C59 C58 C61 C62 167.4(5) . . . . ?
C57 C58 C61 C62 -14.7(8) . . . . ?
C59 C58 C61 C64 45.7(7) . . . . ?
C57 C58 C61 C64 -136.4(6) . . . . ?
C59 C58 C61 C63 -73.1(7) . . . . ?
C57 C58 C61 C63 104.8(6) . . . . ?
C59 C60 C65 C67 -76.1(6) . . . . ?
C55 C60 C65 C67 91.6(6) . . . . ?
O6 C66 C67 C68 179.1(5) . . . . ?
C71 C66 C67 C68 0.4(7) . . . . ?
O6 C66 C67 C65 -4.1(7) . . . . ?
C71 C66 C67 C65 177.3(5) . . . . ?
C60 C65 C67 C66 -88.9(6) . . . . ?
C60 C65 C67 C68 87.9(6) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C65 C67 C68 C69 -176.3(5) . . . . ?
C67 C68 C69 C70 -1.7(7) . . . . ?
C67 C68 C69 C72 177.1(5) . . . . ?
C68 C69 C70 C71 2.1(8) . . . . ?
C72 C69 C70 C71 -176.6(5) . . . . ?
C69 C70 C71 C66 -1.3(8) . . . . ?
C69 C70 C71 C76 173.4(5) . . . . ?
O6 C66 C71 C70 -178.8(5) . . . . ?
C67 C66 C71 C70 -0.1(7) . . . . ?
O6 C66 C71 C76 6.5(7) . . . . ?
C67 C66 C71 C76 -174.8(5) . . . . ?
C68 C69 C72 C75 -178.2(5) . . . . ?
C70 C69 C72 C75 0.5(8) . . . . ?
C68 C69 C72 C73 -57.1(7) . . . . ?
C70 C69 C72 C73 121.6(6) . . . . ?
C68 C69 C72 C74 61.8(6) . . . . ?
C70 C69 C72 C74 -119.5(6) . . . . ?
C70 C71 C76 C78 -81.9(6) . . . . ?
C66 C71 C76 C78 92.7(5) . . . . ?
C104 O7 C77 C82 106.3(5) . . . . ?
C104 O7 C77 C78 -77.6(6) . . . . ?
C82 C77 C78 C79 -3.1(8) . . . . ?
O7 C77 C78 C79 -179.0(5) . . . . ?
C82 C77 C78 C76 172.3(5) . . . . ?
O7 C77 C78 C76 -3.7(7) . . . . ?
C71 C76 C78 C79 68.6(6) . . . . ?
C71 C76 C78 C77 -106.6(6) . . . . ?
C77 C78 C79 C80 1.8(8) . . . . ?
C76 C78 C79 C80 -173.7(5) . . . . ?
C78 C79 C80 C81 -0.1(8) . . . . ?
C78 C79 C80 C83 179.6(5) . . . . ?
C79 C80 C81 C82 -0.5(8) . . . . ?
C83 C80 C81 C82 179.8(5) . . . . ?
C80 C81 C82 C77 -0.7(8) . . . . ?
C80 C81 C82 C87 173.0(5) . . . . ?
C78 C77 C82 C81 2.6(8) . . . . ?
O7 C77 C82 C81 178.6(5) . . . . ?
C78 C77 C82 C87 -171.1(5) . . . . ?
O7 C77 C82 C87 5.0(7) . . . . ?
C81 C80 C83 C84 158.8(6) . . . . ?
C79 C80 C83 C84 -20.9(9) . . . . ?
C81 C80 C83 C86 36.9(8) . . . . ?
C79 C80 C83 C86 -142.9(6) . . . . ?
C81 C80 C83 C85 -80.8(7) . . . . ?
C79 C80 C83 C85 99.5(7) . . . . ?
C81 C82 C87 C89 -76.2(6) . . . . ?
C77 C82 C87 C89 97.4(6) . . . . ?
O8 C88 C89 C90 178.7(5) . . . . ?
C93 C88 C89 C90 0.2(7) . . . . ?
O8 C88 C89 C87 -3.0(7) . . . . ?
C93 C88 C89 C87 178.4(4) . . . . ?
C82 C87 C89 C90 94.3(6) . . . . ?
C82 C87 C89 C88 -83.8(5) . . . . ?
C88 C89 C90 C91 -0.3(8) . . . . ?
C87 C89 C90 C91 -178.5(5) . . . . ?
C89 C90 C91 C92 -0.7(8) . . . . ?
C89 C90 C91 C94 178.4(5) . . . . ?
C90 C91 C92 C93 1.8(8) . . . . ?
C94 C91 C92 C93 -177.3(5) . . . . ?
O8 C88 C93 C92 -177.8(4) . . . . ?
C89 C88 C93 C92 0.8(7) . . . . ?
O8 C88 C93 C98 5.7(7) . . . . ?
C89 C88 C93 C98 -175.6(4) . . . . ?
C91 C92 C93 C88 -1.9(8) . . . . ?
C91 C92 C93 C98 174.5(5) . . . . ?
C90 C91 C94 C97 -60.5(7) . . . . ?
C92 C91 C94 C97 118.5(6) . . . . ?
C90 C91 C94 C95 179.6(5) . . . . ?
C92 C91 C94 C95 -1.4(7) . . . . ?
C90 C91 C94 C96 59.1(6) . . . . ?
C92 C91 C94 C96 -121.8(6) . . . . ?
C88 C93 C98 C56 89.6(6) . . . . ?
C92 C93 C98 C56 -86.8(6) . . . . ?
C55 C56 C98 C93 -105.2(6) . . . . ?
C57 C56 C98 C93 70.2(6) . . . . ?
C55 O5 C99 C100 -175.6(4) . . . . ?
O5 C99 C100 C101 -63.0(6) . . . . ?
C99 C100 C101 C102 164.9(6) . . . . ?
C100 C101 C102 C103 179.0(6) . . . . ?
C77 O7 C104 C105 -77.2(5) . . . . ?
O7 C104 C105 C106 -179.6(5) . . . . ?
C104 C105 C106 C107 -179.7(5) . . . . ?
C105 C106 C107 C108 -176.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.84 1.91 2.732(5) 167.8 . yes
O4 H4 O3 0.84 1.90 2.734(5) 171.9 . yes
O6 H6 O5 0.84 1.90 2.732(5) 168.4 . yes
O8 H8 O7 0.84 1.92 2.739(5) 163.8 . yes
C47 H47B O4 0.99 2.40 3.390(7) 173.9 . yes
C101 H10G O8 0.99 2.41 3.390(7) 171.9 . yes

_refine_diff_density_max         1.245
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.135

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_2dot5MeCN
_database_code_depnum_ccdc_archive 'CCDC 2133115'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_2dot5MeCN           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: ...
;
_vrf_PLAT084_2dot5MeCN           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: ...Twinned data & large structure
;
_vrf_PLAT213_2dot5MeCN           
;
PROBLEM: Atom C114            has ADP max/min Ratio .....        6.5 oblate
RESPONSE: ...Part of a disordered group
;
_vrf_PLAT082_2dot5MeCN           
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: ...Twinned data & large structure
;
_vrf_PLAT341_2dot5MeCN           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01936 Ang.  
RESPONSE: ...Twinned data & large structure
;
_vrf_PLAT413_2dot5MeCN           
;
PROBLEM: Short Inter XH3 .. XHn     H22M     ..H96A     .       1.90 Ang.  
RESPONSE: ...Result of disorder
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H138 O12 Zn3, 5(C2 H3 N)'
_chemical_formula_sum            'C114 H153 N5 O12 Zn3'
_chemical_formula_weight         1981.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.5416(2)
_cell_length_b                   23.5115(3)
_cell_length_c                   25.1000(3)
_cell_angle_alpha                91.7320(11)
_cell_angle_beta                 90.6899(10)
_cell_angle_gamma                93.3356(10)
_cell_volume                     10917.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110703
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      69.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             4232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            311775
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             91977
_reflns_number_gt                70748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;Refined as a 2-component twin. 180 degree rotation about 0 0 1
direct & reciprocal.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2894P)²+49.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         91977
_refine_ls_number_parameters     2542
_refine_ls_number_restraints     725
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.1717
_refine_ls_wR_factor_ref         0.4920
_refine_ls_wR_factor_gt          0.4623
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19489(7) 0.31282(7) 0.55852(6) 0.0509(4) Uani 1 1 d . . . . .
Zn2 Zn 0.04166(7) 0.24972(7) 0.58782(6) 0.0511(4) Uani 1 1 d . . . . .
Zn3 Zn -0.10769(8) 0.18542(8) 0.62998(7) 0.0663(5) Uani 1 1 d . . . . .
O1 O 0.1094(4) 0.2662(3) 0.5311(3) 0.0489(17) Uani 1 1 d . . . . .
O2 O 0.2498(4) 0.2328(3) 0.5698(3) 0.0577(19) Uani 1 1 d . . . . .
O3 O 0.2840(4) 0.3528(3) 0.5530(3) 0.0529(18) Uani 1 1 d . . . . .
O4 O 0.1419(4) 0.3914(3) 0.5316(3) 0.0499(17) Uani 1 1 d . . . . .
O7 O -0.1846(5) 0.1407(4) 0.6575(4) 0.079(3) Uani 1 1 d . . . . .
O8 O -0.1376(5) 0.2611(4) 0.6781(4) 0.069(2) Uani 1 1 d . . . . .
O9 O -0.0630(4) 0.2371(3) 0.5783(3) 0.0510(17) Uani 1 1 d . . . . .
O10 O -0.0935(4) 0.1123(4) 0.5691(4) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.0982(6) 0.2460(5) 0.4792(4) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.0630(6) 0.2784(6) 0.4428(4) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.0480(7) 0.2562(6) 0.3910(5) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.024387 0.279212 0.366588 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0659(8) 0.2027(7) 0.3739(6) 0.078(4) Uani 1 1 d . . . . .
C5 C 0.1024(7) 0.1721(6) 0.4117(5) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.117766 0.135732 0.400899 0.081 Uiso 1 1 calc R U . . .
C6 C 0.1178(6) 0.1909(5) 0.4635(5) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.0477(12) 0.1778(9) 0.3189(7) 0.119(6) Uani 1 1 d D U . . .
C8 C 0.010(2) 0.2206(11) 0.2853(8) 0.144(9) Uani 0.83(2) 1 d D U P A 1
H8A H -0.000987 0.203678 0.249846 0.216 Uiso 0.83(2) 1 calc R U P A 1
H8B H -0.034408 0.230878 0.302602 0.216 Uiso 0.83(2) 1 calc R U P A 1
H8C H 0.042438 0.254924 0.281922 0.216 Uiso 0.83(2) 1 calc R U P A 1
C9 C -0.0016(15) 0.1228(11) 0.3259(9) 0.119(8) Uani 0.83(2) 1 d D U P A 1
H9A H -0.014389 0.105473 0.290802 0.178 Uiso 0.83(2) 1 calc R U P A 1
H9B H 0.024201 0.095729 0.346895 0.178 Uiso 0.83(2) 1 calc R U P A 1
H9C H -0.045665 0.132500 0.344417 0.178 Uiso 0.83(2) 1 calc R U P A 1
C10 C 0.1167(16) 0.1655(15) 0.2906(11) 0.153(9) Uani 0.83(2) 1 d D U P A 1
H10A H 0.105078 0.149233 0.254876 0.229 Uiso 0.83(2) 1 calc R U P A 1
H10B H 0.146653 0.200931 0.287584 0.229 Uiso 0.83(2) 1 calc R U P A 1
H10C H 0.143171 0.138233 0.310880 0.229 Uiso 0.83(2) 1 calc R U P A 1
C8X C 0.088(6) 0.216(4) 0.280(4) 0.130(15) Uani 0.17(2) 1 d D U P A 2
H8D H 0.078402 0.201253 0.243778 0.195 Uiso 0.17(2) 1 calc R U P A 2
H8E H 0.072594 0.254599 0.284312 0.195 Uiso 0.17(2) 1 calc R U P A 2
H8F H 0.140300 0.215604 0.287933 0.195 Uiso 0.17(2) 1 calc R U P A 2
C9X C -0.035(2) 0.181(4) 0.312(3) 0.120(14) Uani 0.17(2) 1 d D U P A 2
H9D H -0.050493 0.165314 0.276614 0.180 Uiso 0.17(2) 1 calc R U P A 2
H9E H -0.060244 0.159045 0.339466 0.180 Uiso 0.17(2) 1 calc R U P A 2
H9F H -0.048025 0.220931 0.315106 0.180 Uiso 0.17(2) 1 calc R U P A 2
C10X C 0.071(5) 0.118(2) 0.310(3) 0.109(13) Uani 0.17(2) 1 d D U P A 2
H10D H 0.057867 0.104442 0.273641 0.164 Uiso 0.17(2) 1 calc R U P A 2
H10E H 0.123824 0.117678 0.314711 0.164 Uiso 0.17(2) 1 calc R U P A 2
H10F H 0.047536 0.092716 0.335636 0.164 Uiso 0.17(2) 1 calc R U P A 2
C11 C 0.1619(6) 0.1559(5) 0.5009(6) 0.064(4) Uani 1 1 d . . . . .
H11A H 0.149052 0.164540 0.538317 0.077 Uiso 1 1 calc R U . . .
H11B H 0.150567 0.114736 0.493331 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2813(6) 0.2095(5) 0.5243(5) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.2421(6) 0.1698(5) 0.4932(5) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.2760(7) 0.1440(5) 0.4489(6) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.249411 0.115833 0.427572 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3469(7) 0.1589(5) 0.4360(6) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.3840(6) 0.2003(5) 0.4680(6) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.432602 0.210860 0.459432 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3539(6) 0.2278(5) 0.5125(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.3841(7) 0.1297(6) 0.3904(6) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.3292(9) 0.1090(7) 0.3460(6) 0.086(5) Uani 1 1 d . . . . .
H19A H 0.295956 0.079068 0.359577 0.129 Uiso 1 1 calc R U . . .
H19B H 0.355186 0.093738 0.315433 0.129 Uiso 1 1 calc R U . . .
H19C H 0.301769 0.141049 0.334772 0.129 Uiso 1 1 calc R U . . .
C20 C 0.4173(12) 0.0765(8) 0.4119(8) 0.103(6) Uani 1 1 d . . . . .
H20A H 0.452772 0.087990 0.440052 0.155 Uiso 1 1 calc R U . . .
H20B H 0.441240 0.056520 0.382900 0.155 Uiso 1 1 calc R U . . .
H20C H 0.379146 0.051200 0.426507 0.155 Uiso 1 1 calc R U . . .
C21 C 0.4406(8) 0.1688(7) 0.3635(7) 0.090(5) Uani 1 1 d . . . . .
H21A H 0.416852 0.200570 0.347652 0.135 Uiso 1 1 calc R U . . .
H21B H 0.464500 0.147192 0.335490 0.135 Uiso 1 1 calc R U . . .
H21C H 0.476591 0.183766 0.390005 0.135 Uiso 1 1 calc R U . . .
C22 C 0.3953(6) 0.2756(5) 0.5411(6) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.446099 0.265763 0.545776 0.074 Uiso 1 1 calc R U . . .
H22B H 0.374694 0.281507 0.576918 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3363(5) 0.3675(5) 0.5198(5) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.3931(6) 0.3312(5) 0.5103(5) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.4471(6) 0.3458(5) 0.4732(5) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.484496 0.320429 0.467352 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4479(6) 0.3947(5) 0.4455(5) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.3911(6) 0.4311(5) 0.4567(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.391195 0.466539 0.439554 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3362(5) 0.4178(5) 0.4912(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.5052(7) 0.4116(5) 0.4046(6) 0.063(3) Uani 1 1 d . . . . .
C30 C 0.5601(10) 0.3642(8) 0.3981(9) 0.104(6) Uani 1 1 d . . . . .
H30A H 0.534229 0.328181 0.387106 0.156 Uiso 1 1 calc R U . . .
H30B H 0.585082 0.359643 0.432222 0.156 Uiso 1 1 calc R U . . .
H30C H 0.595452 0.375110 0.371030 0.156 Uiso 1 1 calc R U . . .
C31 C 0.5451(8) 0.4672(7) 0.4233(7) 0.081(4) Uani 1 1 d . . . . .
H31A H 0.584051 0.476910 0.398513 0.122 Uiso 1 1 calc R U . . .
H31B H 0.565719 0.462757 0.459000 0.122 Uiso 1 1 calc R U . . .
H31C H 0.511355 0.497746 0.424503 0.122 Uiso 1 1 calc R U . . .
C32 C 0.4681(9) 0.4197(9) 0.3509(6) 0.091(5) Uani 1 1 d . . . . .
H32A H 0.429759 0.446362 0.355495 0.136 Uiso 1 1 calc R U . . .
H32B H 0.447150 0.382956 0.336929 0.136 Uiso 1 1 calc R U . . .
H32C H 0.503648 0.435144 0.325687 0.136 Uiso 1 1 calc R U . . .
C33 C 0.2740(6) 0.4569(5) 0.4998(5) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.257552 0.454905 0.537162 0.059 Uiso 1 1 calc R U . . .
H33B H 0.290658 0.496820 0.493261 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1514(5) 0.4056(5) 0.4777(4) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.2121(6) 0.4385(5) 0.4621(4) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.2175(6) 0.4519(5) 0.4095(5) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.257120 0.476133 0.398735 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1661(6) 0.4307(5) 0.3709(4) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.1100(6) 0.3957(5) 0.3877(5) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.075582 0.379814 0.362219 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1019(5) 0.3826(5) 0.4413(5) 0.051(3) Uani 1 1 d . . . . .
C40 C 0.1754(7) 0.4493(7) 0.3115(5) 0.070(3) Uani 1 1 d . U . . .
C41 C 0.2497(8) 0.4343(8) 0.2928(6) 0.085(4) Uani 1 1 d . U . . .
H41A H 0.248635 0.393772 0.282287 0.127 Uiso 1 1 calc R U . . .
H41B H 0.285099 0.442207 0.321748 0.127 Uiso 1 1 calc R U . . .
H41C H 0.263369 0.457272 0.262131 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1689(10) 0.5141(8) 0.3097(7) 0.094(4) Uani 1 1 d . U . . .
H42A H 0.173183 0.526117 0.272776 0.141 Uiso 1 1 calc R U . . .
H42B H 0.207525 0.533523 0.331551 0.141 Uiso 1 1 calc R U . . .
H42C H 0.121881 0.523848 0.323578 0.141 Uiso 1 1 calc R U . . .
C43 C 0.1168(10) 0.4196(10) 0.2765(6) 0.110(6) Uani 1 1 d . U . . .
H43A H 0.120626 0.378271 0.277543 0.166 Uiso 1 1 calc R U . . .
H43B H 0.122498 0.431911 0.239720 0.166 Uiso 1 1 calc R U . . .
H43C H 0.069303 0.429450 0.289441 0.166 Uiso 1 1 calc R U . . .
C44 C 0.0424(5) 0.3385(6) 0.4566(4) 0.056(3) Uani 1 1 d . . . . .
H44A H 0.033758 0.342221 0.495392 0.067 Uiso 1 1 calc R U . . .
H44B H -0.002963 0.346048 0.437616 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2704(13) 0.2144(10) 0.6206(9) 0.112(7) Uani 1 1 d . . . . .
H45A H 0.322373 0.224954 0.626905 0.135 Uiso 1 1 calc R U . . .
H45B H 0.242842 0.234409 0.648237 0.135 Uiso 1 1 calc R U . . .
C46 C 0.2589(9) 0.1581(11) 0.6254(7) 0.103(6) Uani 1 1 d . . . . .
H46A H 0.286444 0.136963 0.598618 0.124 Uiso 1 1 calc R U . . .
H46B H 0.206889 0.146574 0.621111 0.124 Uiso 1 1 calc R U . . .
C47 C 0.2880(12) 0.1463(11) 0.6870(9) 0.130(9) Uani 1 1 d . . . . .
H47A H 0.340303 0.155017 0.689502 0.195 Uiso 1 1 calc R U . . .
H47B H 0.277225 0.106243 0.695184 0.195 Uiso 1 1 calc R U . . .
H47C H 0.263633 0.170746 0.712574 0.195 Uiso 1 1 calc R U . . .
C48 C 0.1163(6) 0.4387(5) 0.5637(5) 0.057(3) Uani 1 1 d . . . . .
H48A H 0.139951 0.474847 0.551829 0.069 Uiso 1 1 calc R U . . .
H48B H 0.130202 0.434055 0.601482 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0364(7) 0.4417(6) 0.5595(5) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.012789 0.405422 0.571116 0.075 Uiso 1 1 calc R U . . .
H49B H 0.022561 0.446541 0.521718 0.075 Uiso 1 1 calc R U . . .
C50 C 0.0094(8) 0.4907(7) 0.5931(7) 0.086(5) Uani 1 1 d . . . . .
H50A H 0.015558 0.482826 0.630952 0.129 Uiso 1 1 calc R U . . .
H50B H -0.041927 0.494685 0.585130 0.129 Uiso 1 1 calc R U . . .
H50C H 0.037023 0.526034 0.584908 0.129 Uiso 1 1 calc R U . . .
O5 O 0.1754(5) 0.3238(4) 0.6343(3) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.0568(5) 0.3128(4) 0.6403(3) 0.068(2) Uani 1 1 d . . . . .
C51 C 0.1179(7) 0.3264(5) 0.6596(4) 0.060(3) Uani 1 1 d . . . . .
C52 C 0.1257(9) 0.3464(8) 0.7173(5) 0.082(4) Uani 1 1 d . . . . .
H52A H 0.135412 0.314012 0.739369 0.123 Uiso 1 1 calc R U . . .
H52B H 0.080888 0.362906 0.728805 0.123 Uiso 1 1 calc R U . . .
H52C H 0.165825 0.375345 0.721029 0.123 Uiso 1 1 calc R U . . .
C53 C -0.2567(7) 0.1306(7) 0.6459(7) 0.078(4) Uani 1 1 d . . . . .
C54 C -0.2817(8) 0.0856(7) 0.6147(8) 0.090(5) Uani 1 1 d . . . . .
C55 C -0.3568(7) 0.0782(6) 0.6013(8) 0.082(5) Uani 1 1 d . . . . .
H55 H -0.372486 0.049387 0.575739 0.098 Uiso 1 1 calc R U . . .
C56 C -0.4078(8) 0.1123(6) 0.6247(8) 0.084(5) Uani 1 1 d . . . . .
C57 C -0.3797(7) 0.1542(7) 0.6623(8) 0.084(5) Uani 1 1 d . . . . .
H57 H -0.413000 0.177330 0.679871 0.101 Uiso 1 1 calc R U . . .
C58 C -0.3057(7) 0.1640(7) 0.6754(7) 0.076(4) Uani 1 1 d . . . . .
C59 C -0.4867(7) 0.1063(7) 0.6094(8) 0.083(4) Uani 1 1 d . U . . .
C60 C -0.5040(9) 0.0674(9) 0.5607(8) 0.106(5) Uani 1 1 d . U . . .
H60A H -0.478250 0.082491 0.529787 0.160 Uiso 1 1 calc R U . . .
H60B H -0.556169 0.065699 0.553344 0.160 Uiso 1 1 calc R U . . .
H60C H -0.488824 0.029049 0.567501 0.160 Uiso 1 1 calc R U . . .
C61 C -0.5135(9) 0.1660(8) 0.5991(11) 0.124(7) Uani 1 1 d . U . . .
H61A H -0.519669 0.186458 0.633163 0.187 Uiso 1 1 calc R U . . .
H61B H -0.559871 0.162038 0.579768 0.187 Uiso 1 1 calc R U . . .
H61C H -0.477997 0.187392 0.577703 0.187 Uiso 1 1 calc R U . . .
C62 C -0.5287(8) 0.0810(9) 0.6562(8) 0.098(5) Uani 1 1 d . U . . .
H62A H -0.510319 0.043907 0.664411 0.147 Uiso 1 1 calc R U . . .
H62B H -0.580075 0.075965 0.646583 0.147 Uiso 1 1 calc R U . . .
H62C H -0.522437 0.106763 0.687527 0.147 Uiso 1 1 calc R U . . .
C63 C -0.2785(7) 0.2110(6) 0.7120(7) 0.074(4) Uani 1 1 d . . . . .
H63A H -0.232119 0.201198 0.728312 0.089 Uiso 1 1 calc R U . . .
H63B H -0.313498 0.216130 0.740998 0.089 Uiso 1 1 calc R U . . .
C64 C -0.2017(6) 0.2860(6) 0.6631(4) 0.061(3) Uani 1 1 d . . . . .
C65 C -0.2672(7) 0.2671(6) 0.6820(5) 0.064(3) Uani 1 1 d . . . . .
C66 C -0.3282(7) 0.2944(6) 0.6677(5) 0.064(3) Uani 1 1 d . . . . .
H66 H -0.373723 0.281369 0.681175 0.077 Uiso 1 1 calc R U . . .
C67 C -0.3248(7) 0.3411(5) 0.6337(5) 0.061(3) Uani 1 1 d . . . . .
C68 C -0.2570(6) 0.3580(5) 0.6146(5) 0.052(2) Uani 1 1 d . . . . .
H68 H -0.252898 0.389754 0.592034 0.062 Uiso 1 1 calc R U . . .
C69 C -0.1949(6) 0.3305(5) 0.6271(4) 0.051(2) Uani 1 1 d . . . . .
C70 C -0.3914(6) 0.3735(5) 0.6215(5) 0.059(3) Uani 1 1 d . . . . .
C71 C -0.4616(8) 0.3349(8) 0.6263(8) 0.090(5) Uani 1 1 d . . . . .
H71A H -0.469458 0.326210 0.663783 0.134 Uiso 1 1 calc R U . . .
H71B H -0.456961 0.299323 0.605523 0.134 Uiso 1 1 calc R U . . .
H71C H -0.502692 0.354661 0.612560 0.134 Uiso 1 1 calc R U . . .
C72 C -0.3954(10) 0.4243(8) 0.6589(9) 0.109(7) Uani 1 1 d . . . . .
H72A H -0.398744 0.411486 0.695615 0.163 Uiso 1 1 calc R U . . .
H72B H -0.438213 0.444922 0.650079 0.163 Uiso 1 1 calc R U . . .
H72C H -0.351956 0.449574 0.655356 0.163 Uiso 1 1 calc R U . . .
C73 C -0.3899(9) 0.3945(9) 0.5631(8) 0.100(6) Uani 1 1 d . . . . .
H73A H -0.433916 0.414145 0.555709 0.150 Uiso 1 1 calc R U . . .
H73B H -0.387211 0.361706 0.538334 0.150 Uiso 1 1 calc R U . . .
H73C H -0.347562 0.420786 0.558725 0.150 Uiso 1 1 calc R U . . .
C74 C -0.1250(6) 0.3468(5) 0.5989(4) 0.049(2) Uani 1 1 d . . . . .
H74A H -0.120881 0.388556 0.594408 0.059 Uiso 1 1 calc R U . . .
H74B H -0.083355 0.336254 0.620757 0.059 Uiso 1 1 calc R U . . .
C75 C -0.0947(5) 0.2634(6) 0.5362(5) 0.054(3) Uani 1 1 d . . . . .
C76 C -0.1240(5) 0.3166(5) 0.5452(4) 0.050(3) Uani 1 1 d . . . . .
C77 C -0.1561(5) 0.3421(5) 0.5008(4) 0.048(2) Uani 1 1 d . . . . .
H77 H -0.176153 0.378104 0.506274 0.058 Uiso 1 1 calc R U . . .
C78 C -0.1597(5) 0.3171(5) 0.4495(4) 0.049(2) Uani 1 1 d . . . . .
C79 C -0.1301(6) 0.2646(5) 0.4436(5) 0.054(3) Uani 1 1 d . . . . .
H79 H -0.131356 0.246286 0.409276 0.065 Uiso 1 1 calc R U . . .
C80 C -0.0984(5) 0.2375(5) 0.4856(5) 0.053(3) Uani 1 1 d . . . . .
C81 C -0.1945(6) 0.3443(5) 0.4023(5) 0.059(3) Uani 1 1 d . . . . .
C82 C -0.2539(7) 0.3050(6) 0.3785(5) 0.069(3) Uani 1 1 d . . . . .
H82A H -0.288561 0.294439 0.406150 0.103 Uiso 1 1 calc R U . . .
H82B H -0.233244 0.270581 0.363663 0.103 Uiso 1 1 calc R U . . .
H82C H -0.278552 0.324314 0.350056 0.103 Uiso 1 1 calc R U . . .
C83 C -0.2262(9) 0.4022(6) 0.4177(6) 0.079(4) Uani 1 1 d . . . . .
H83A H -0.243984 0.419722 0.385491 0.119 Uiso 1 1 calc R U . . .
H83B H -0.188442 0.427631 0.434816 0.119 Uiso 1 1 calc R U . . .
H83C H -0.266140 0.395816 0.442403 0.119 Uiso 1 1 calc R U . . .
C84 C -0.1390(8) 0.3557(7) 0.3583(6) 0.076(4) Uani 1 1 d . . . . .
H84A H -0.122728 0.319341 0.344191 0.114 Uiso 1 1 calc R U . . .
H84B H -0.097474 0.378894 0.373121 0.114 Uiso 1 1 calc R U . . .
H84C H -0.161363 0.376049 0.329511 0.114 Uiso 1 1 calc R U . . .
C85 C -0.0702(5) 0.1784(5) 0.4758(5) 0.053(3) Uani 1 1 d . . . . .
H85A H -0.048600 0.176276 0.439932 0.064 Uiso 1 1 calc R U . . .
H85B H -0.032083 0.171828 0.502450 0.064 Uiso 1 1 calc R U . . .
C86 C -0.1440(6) 0.1046(5) 0.5259(6) 0.066(3) Uani 1 1 d . . . . .
C87 C -0.1312(6) 0.1326(5) 0.4795(6) 0.058(3) Uani 1 1 d . . . . .
C88 C -0.1792(7) 0.1217(6) 0.4364(7) 0.071(4) Uani 1 1 d . . . . .
H88 H -0.169141 0.140635 0.404147 0.085 Uiso 1 1 calc R U . . .
C89 C -0.2386(7) 0.0863(6) 0.4377(7) 0.074(4) Uani 1 1 d . . . . .
C90 C -0.2506(7) 0.0597(6) 0.4860(8) 0.080(5) Uani 1 1 d . . . . .
H90 H -0.291648 0.033694 0.487561 0.096 Uiso 1 1 calc R U . . .
C91 C -0.2063(7) 0.0679(6) 0.5341(8) 0.083(5) Uani 1 1 d . . . . .
C92 C -0.2901(7) 0.0708(7) 0.3899(8) 0.091(5) Uani 1 1 d . . . . .
C93 C -0.2740(12) 0.1092(10) 0.3433(9) 0.115(7) Uani 1 1 d . . . . .
H93A H -0.230125 0.097756 0.325605 0.172 Uiso 1 1 calc R U . . .
H93B H -0.266923 0.148839 0.356497 0.172 Uiso 1 1 calc R U . . .
H93C H -0.314676 0.105844 0.317884 0.172 Uiso 1 1 calc R U . . .
C94 C -0.2848(12) 0.0078(10) 0.3735(11) 0.127(8) Uani 1 1 d . . . . .
H94A H -0.234139 0.000045 0.367657 0.191 Uiso 1 1 calc R U . . .
H94B H -0.312780 -0.000720 0.340569 0.191 Uiso 1 1 calc R U . . .
H94C H -0.304215 -0.016170 0.401893 0.191 Uiso 1 1 calc R U . . .
C95 C -0.3676(9) 0.0815(9) 0.4053(9) 0.106(6) Uani 1 1 d . . . . .
H95A H -0.400067 0.071376 0.374927 0.159 Uiso 1 1 calc R U . . .
H95B H -0.370992 0.121861 0.415196 0.159 Uiso 1 1 calc R U . . .
H95C H -0.381504 0.058106 0.435567 0.159 Uiso 1 1 calc R U . . .
C96 C -0.2305(7) 0.0461(6) 0.5848(8) 0.085(5) Uani 1 1 d . . . . .
H96A H -0.187750 0.040900 0.607768 0.101 Uiso 1 1 calc R U . . .
H96B H -0.255856 0.008232 0.578448 0.101 Uiso 1 1 calc R U . . .
C97 C -0.0926(7) 0.2955(7) 0.7172(5) 0.073(4) Uani 1 1 d . . . . .
H97A H -0.097000 0.336329 0.710183 0.087 Uiso 1 1 calc R U . . .
H97B H -0.041463 0.286876 0.712291 0.087 Uiso 1 1 calc R U . . .
C98 C -0.1128(8) 0.2849(9) 0.7738(5) 0.094(6) Uani 1 1 d . . . . .
H98A H -0.090824 0.316236 0.797048 0.113 Uiso 1 1 calc R U . . .
H98B H -0.165929 0.285399 0.777071 0.113 Uiso 1 1 calc R U . . .
C99 C -0.0889(9) 0.2300(9) 0.7925(6) 0.100(6) Uani 1 1 d . . . . .
H99A H -0.113094 0.198661 0.771281 0.149 Uiso 1 1 calc R U . . .
H99B H -0.101342 0.225970 0.830141 0.149 Uiso 1 1 calc R U . . .
H99C H -0.036492 0.228893 0.788630 0.149 Uiso 1 1 calc R U . . .
C100 C -0.0540(8) 0.0621(6) 0.5845(8) 0.084(5) Uani 1 1 d . . . . .
H10G H -0.082980 0.026557 0.574786 0.101 Uiso 1 1 calc R U . . .
H10H H -0.045260 0.063240 0.623555 0.101 Uiso 1 1 calc R U . . .
C101 C 0.0180(8) 0.0633(8) 0.5555(7) 0.087(4) Uani 1 1 d . . . . .
H10I H 0.045175 0.100249 0.562779 0.104 Uiso 1 1 calc R U . . .
H10J H 0.009225 0.058897 0.516523 0.104 Uiso 1 1 calc R U . . .
C102 C 0.0622(9) 0.0143(8) 0.5748(8) 0.101(6) Uani 1 1 d . . . . .
H10K H 0.066374 0.016631 0.613778 0.152 Uiso 1 1 calc R U . . .
H10L H 0.110502 0.017429 0.559376 0.152 Uiso 1 1 calc R U . . .
H10M H 0.037819 -0.022257 0.563592 0.152 Uiso 1 1 calc R U . . .
O11 O -0.0247(5) 0.1680(5) 0.6759(4) 0.076(3) Uani 1 1 d . . . . .
O12 O 0.0740(4) 0.1863(4) 0.6298(3) 0.067(2) Uani 1 1 d . . . . .
C103 C 0.0408(7) 0.1645(7) 0.6673(5) 0.071(4) Uani 1 1 d . . . . .
C104 C 0.0841(8) 0.1310(8) 0.7068(6) 0.086(5) Uani 1 1 d . . . . .
H10N H 0.053136 0.099710 0.720459 0.129 Uiso 1 1 calc R U . . .
H10O H 0.101413 0.156428 0.736468 0.129 Uiso 1 1 calc R U . . .
H10P H 0.125485 0.115478 0.688630 0.129 Uiso 1 1 calc R U . . .
Zn4 Zn 0.69322(8) 0.80528(7) 0.93991(6) 0.0544(4) Uani 1 1 d . . . . .
Zn5 Zn 0.53800(7) 0.74121(7) 0.91506(6) 0.0536(4) Uani 1 1 d . . . . .
Zn6 Zn 0.38723(8) 0.66835(8) 0.87898(7) 0.0638(5) Uani 1 1 d . . . . .
O13 O 0.6100(4) 0.7622(3) 0.9709(3) 0.0493(17) Uani 1 1 d . . . . .
O14 O 0.7494(4) 0.7232(4) 0.9303(4) 0.068(2) Uani 1 1 d . U . . .
O15 O 0.7817(4) 0.8457(4) 0.9441(3) 0.061(2) Uani 1 1 d . . . . .
O16 O 0.6414(4) 0.8874(3) 0.9653(3) 0.0513(18) Uani 1 1 d . . . . .
O19 O 0.3085(5) 0.6211(4) 0.8533(3) 0.067(2) Uani 1 1 d . . . . .
O20 O 0.4037(5) 0.6020(4) 0.9397(4) 0.063(2) Uani 1 1 d . . . . .
O21 O 0.4349(4) 0.7256(4) 0.9281(3) 0.0559(19) Uani 1 1 d . . . . .
O22 O 0.3527(4) 0.7391(4) 0.8305(3) 0.061(2) Uani 1 1 d . . . . .
C105 C 0.6000(5) 0.7468(5) 1.0227(4) 0.051(3) Uani 1 1 d . . . . .
C106 C 0.6221(6) 0.6941(5) 1.0396(5) 0.058(3) Uani 1 1 d . . . . .
C107 C 0.6089(7) 0.6785(6) 1.0934(5) 0.066(3) Uani 1 1 d . . . . .
H107 H 0.622884 0.642531 1.104730 0.080 Uiso 1 1 calc R U . . .
C108 C 0.5760(7) 0.7145(6) 1.1296(5) 0.062(3) Uani 1 1 d . . . . .
C109 C 0.5543(6) 0.7668(6) 1.1101(5) 0.060(3) Uani 1 1 d . . . . .
H109 H 0.531628 0.792433 1.133623 0.073 Uiso 1 1 calc R U . . .
C110 C 0.5653(6) 0.7815(6) 1.0579(4) 0.054(3) Uani 1 1 d . . . . .
C111 C 0.5605(9) 0.6952(7) 1.1873(6) 0.089(4) Uani 1 1 d D U . . .
C112 C 0.6364(14) 0.6851(19) 1.2123(14) 0.118(9) Uani 0.67(3) 1 d D U P B 1
H11C H 0.666922 0.720520 1.212046 0.177 Uiso 0.67(3) 1 calc R U P B 1
H11D H 0.630535 0.672918 1.249062 0.177 Uiso 0.67(3) 1 calc R U P B 1
H11E H 0.659268 0.655375 1.191340 0.177 Uiso 0.67(3) 1 calc R U P B 1
C113 C 0.5111(17) 0.6430(13) 1.1863(12) 0.104(8) Uani 0.67(3) 1 d D U P B 1
H11F H 0.532118 0.613013 1.164646 0.155 Uiso 0.67(3) 1 calc R U P B 1
H11G H 0.504327 0.630031 1.222773 0.155 Uiso 0.67(3) 1 calc R U P B 1
H11H H 0.464298 0.651658 1.170965 0.155 Uiso 0.67(3) 1 calc R U P B 1
C114 C 0.5306(19) 0.7445(10) 1.2210(7) 0.091(7) Uani 0.67(3) 1 d D U P B 1
H11I H 0.564796 0.777870 1.220514 0.137 Uiso 0.67(3) 1 calc R U P B 1
H11J H 0.484068 0.754211 1.205957 0.137 Uiso 0.67(3) 1 calc R U P B 1
H11K H 0.524097 0.732583 1.257765 0.137 Uiso 0.67(3) 1 calc R U P B 1
C11X C 0.614(3) 0.650(3) 1.204(2) 0.103(12) Uani 0.33(3) 1 d D U P B 2
H11L H 0.663971 0.666522 1.201396 0.155 Uiso 0.33(3) 1 calc R U P B 2
H11M H 0.604840 0.638900 1.240348 0.155 Uiso 0.33(3) 1 calc R U P B 2
H11N H 0.608021 0.616555 1.179609 0.155 Uiso 0.33(3) 1 calc R U P B 2
C11Y C 0.483(2) 0.676(3) 1.189(2) 0.107(12) Uani 0.33(3) 1 d D U P B 2
H11O H 0.474408 0.641929 1.165950 0.161 Uiso 0.33(3) 1 calc R U P B 2
H11P H 0.470173 0.667240 1.225663 0.161 Uiso 0.33(3) 1 calc R U P B 2
H11Q H 0.453766 0.706426 1.176427 0.161 Uiso 0.33(3) 1 calc R U P B 2
C11Z C 0.581(4) 0.7493(17) 1.222(2) 0.103(12) Uani 0.33(3) 1 d D U P B 2
H11R H 0.633008 0.759292 1.219251 0.154 Uiso 0.33(3) 1 calc R U P B 2
H11S H 0.553641 0.781004 1.210479 0.154 Uiso 0.33(3) 1 calc R U P B 2
H11T H 0.570048 0.741817 1.259715 0.154 Uiso 0.33(3) 1 calc R U P B 2
C115 C 0.5435(5) 0.8401(5) 1.0423(5) 0.051(3) Uani 1 1 d . . . . .
H11U H 0.498948 0.849355 1.061212 0.062 Uiso 1 1 calc R U . . .
H11V H 0.533097 0.839823 1.003516 0.062 Uiso 1 1 calc R U . . .
C116 C 0.6524(5) 0.9055(5) 1.0185(4) 0.049(2) Uani 1 1 d . . . . .
C117 C 0.6033(6) 0.8855(6) 1.0561(4) 0.055(3) Uani 1 1 d . . . . .
C118 C 0.6117(6) 0.9051(5) 1.1085(5) 0.054(3) Uani 1 1 d . . . . .
H118 H 0.577950 0.891915 1.134156 0.065 Uiso 1 1 calc R U . . .
C119 C 0.6685(6) 0.9438(6) 1.1247(5) 0.060(3) Uani 1 1 d . . . . .
C120 C 0.7187(6) 0.9611(6) 1.0857(5) 0.060(3) Uani 1 1 d . . . . .
H120 H 0.758343 0.986851 1.095577 0.072 Uiso 1 1 calc R U . . .
C121 C 0.7111(6) 0.9413(5) 1.0333(5) 0.055(3) Uani 1 1 d . . . . .
C122 C 0.6780(6) 0.9675(6) 1.1816(5) 0.062(3) Uani 1 1 d . . . . .
C123 C 0.6206(8) 0.9445(8) 1.2187(6) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.629177 0.961634 1.254501 0.124 Uiso 1 1 calc R U . . .
H12B H 0.622471 0.903029 1.220200 0.124 Uiso 1 1 calc R U . . .
H12C H 0.572931 0.954001 1.205590 0.124 Uiso 1 1 calc R U . . .
C124 C 0.6762(9) 1.0332(8) 1.1831(6) 0.092(5) Uani 1 1 d . . . . .
H12D H 0.626118 1.043898 1.179629 0.138 Uiso 1 1 calc R U . . .
H12E H 0.704513 1.048646 1.153585 0.138 Uiso 1 1 calc R U . . .
H12F H 0.696864 1.048583 1.217023 0.138 Uiso 1 1 calc R U . . .
C125 C 0.7553(7) 0.9534(8) 1.2035(6) 0.081(4) Uani 1 1 d . . . . .
H12G H 0.760117 0.965568 1.241169 0.121 Uiso 1 1 calc R U . . .
H12H H 0.792727 0.973613 1.182955 0.121 Uiso 1 1 calc R U . . .
H12I H 0.760823 0.912235 1.200063 0.121 Uiso 1 1 calc R U . . .
C126 C 0.7743(6) 0.9554(5) 0.9950(5) 0.054(3) Uani 1 1 d . . . . .
H12J H 0.756877 0.950350 0.957626 0.065 Uiso 1 1 calc R U . . .
H12K H 0.791928 0.995726 1.000839 0.065 Uiso 1 1 calc R U . . .
C127 C 0.8345(6) 0.8638(5) 0.9788(5) 0.054(3) Uani 1 1 d . . . . .
C128 C 0.8361(5) 0.9166(5) 1.0046(5) 0.054(3) Uani 1 1 d . . . . .
C129 C 0.8911(6) 0.9333(6) 1.0408(5) 0.059(3) Uani 1 1 d . . . . .
H129 H 0.891131 0.969677 1.058365 0.071 Uiso 1 1 calc R U . . .
C130 C 0.9463(6) 0.8973(6) 1.0518(6) 0.064(3) Uani 1 1 d . . . . .
C131 C 0.9473(7) 0.8455(6) 1.0245(7) 0.075(4) Uani 1 1 d . . . . .
H131 H 0.985915 0.821550 1.030567 0.090 Uiso 1 1 calc R U . . .
C132 C 0.8929(6) 0.8281(6) 0.9883(6) 0.061(3) Uani 1 1 d . . . . .
C133 C 1.0068(7) 0.9195(8) 1.0937(6) 0.077(4) Uani 1 1 d . . . . .
C134 C 1.0643(9) 0.8767(9) 1.0992(8) 0.105(6) Uani 1 1 d . . . . .
H13A H 1.088753 0.872012 1.065055 0.158 Uiso 1 1 calc R U . . .
H13B H 1.041666 0.839963 1.109306 0.158 Uiso 1 1 calc R U . . .
H13C H 1.099552 0.890473 1.126657 0.158 Uiso 1 1 calc R U . . .
C135 C 1.0459(8) 0.9745(8) 1.0770(7) 0.089(5) Uani 1 1 d . . . . .
H13D H 1.011042 1.003961 1.073453 0.134 Uiso 1 1 calc R U . . .
H13E H 1.069286 0.968061 1.042705 0.134 Uiso 1 1 calc R U . . .
H13F H 1.082470 0.986844 1.104026 0.134 Uiso 1 1 calc R U . . .
C136 C 0.9714(11) 0.9302(10) 1.1476(8) 0.114(7) Uani 1 1 d . . . . .
H13G H 1.008221 0.944901 1.173588 0.171 Uiso 1 1 calc R U . . .
H13H H 0.948720 0.894334 1.159977 0.171 Uiso 1 1 calc R U . . .
H13I H 0.934584 0.958069 1.143709 0.171 Uiso 1 1 calc R U . . .
C137 C 0.8941(6) 0.7704(6) 0.9589(6) 0.070(4) Uani 1 1 d . . . . .
H13J H 0.870809 0.772466 0.923347 0.084 Uiso 1 1 calc R U . . .
H13K H 0.944722 0.760360 0.953666 0.084 Uiso 1 1 calc R U . . .
C138 C 0.7817(6) 0.7053(6) 0.9777(5) 0.062(3) Uani 1 1 d . . . . .
C139 C 0.8541(6) 0.7246(5) 0.9909(5) 0.056(3) Uani 1 1 d . . . . .
C140 C 0.8864(6) 0.7031(5) 1.0354(6) 0.064(3) Uani 1 1 d . . . . .
H140 H 0.934493 0.716177 1.044521 0.077 Uiso 1 1 calc R U . . .
C141 C 0.8520(6) 0.6639(5) 1.0667(6) 0.061(3) Uani 1 1 d . . . . .
C142 C 0.7789(6) 0.6477(6) 1.0545(5) 0.060(3) Uani 1 1 d . . . . .
H142 H 0.753275 0.622015 1.076991 0.072 Uiso 1 1 calc R U . . .
C143 C 0.7435(6) 0.6683(5) 1.0107(5) 0.055(3) Uani 1 1 d . . . . .
C144 C 0.8918(7) 0.6382(6) 1.1146(6) 0.064(3) Uani 1 1 d . . . . .
C145 C 0.9336(9) 0.6860(7) 1.1458(7) 0.081(4) Uani 1 1 d . . . . .
H14A H 0.902366 0.717680 1.152053 0.122 Uiso 1 1 calc R U . . .
H14B H 0.975708 0.699249 1.125298 0.122 Uiso 1 1 calc R U . . .
H14C H 0.949785 0.671966 1.180001 0.122 Uiso 1 1 calc R U . . .
C146 C 0.9467(11) 0.5985(10) 1.0902(8) 0.116(7) Uani 1 1 d . . . . .
H14D H 0.971864 0.579790 1.118842 0.174 Uiso 1 1 calc R U . . .
H14E H 0.981958 0.620839 1.069439 0.174 Uiso 1 1 calc R U . . .
H14F H 0.921306 0.569506 1.066916 0.174 Uiso 1 1 calc R U . . .
C147 C 0.8431(8) 0.6056(7) 1.1489(6) 0.078(4) Uani 1 1 d . . . . .
H14G H 0.870798 0.590667 1.178344 0.117 Uiso 1 1 calc R U . . .
H14H H 0.818965 0.573881 1.128186 0.117 Uiso 1 1 calc R U . . .
H14I H 0.806850 0.630402 1.163279 0.117 Uiso 1 1 calc R U . . .
C148 C 0.6630(6) 0.6551(6) 1.0035(5) 0.060(3) Uani 1 1 d . . . . .
H14J H 0.648826 0.660371 0.965907 0.072 Uiso 1 1 calc R U . . .
H14K H 0.650853 0.614882 1.012161 0.072 Uiso 1 1 calc R U . . .
C149 C 0.6158(7) 0.9322(5) 0.9303(5) 0.058(3) Uani 1 1 d . . . . .
H14L H 0.626149 0.922603 0.892575 0.070 Uiso 1 1 calc R U . . .
H14M H 0.641006 0.969438 0.939926 0.070 Uiso 1 1 calc R U . . .
C150 C 0.5335(7) 0.9357(7) 0.9377(7) 0.079(4) Uani 1 1 d . . . . .
H15A H 0.507884 0.899368 0.925644 0.095 Uiso 1 1 calc R U . . .
H15B H 0.522766 0.942665 0.975823 0.095 Uiso 1 1 calc R U . . .
C151 C 0.5090(9) 0.9839(8) 0.9052(8) 0.100(6) Uani 1 1 d . . . . .
H15C H 0.535946 1.019357 0.916573 0.151 Uiso 1 1 calc R U . . .
H15D H 0.457256 0.987927 0.910401 0.151 Uiso 1 1 calc R U . . .
H15E H 0.517920 0.975747 0.867384 0.151 Uiso 1 1 calc R U . . .
C152 C 0.7469(9) 0.6805(9) 0.8872(7) 0.094(4) Uani 1 1 d D U . . .
H15F H 0.743206 0.642262 0.902790 0.113 Uiso 0.61(3) 1 calc R U P C 1
H15G H 0.702469 0.684458 0.865638 0.113 Uiso 0.61(3) 1 calc R U P C 1
H15H H 0.789420 0.657497 0.892042 0.113 Uiso 0.39(3) 1 calc R U P C 2
H15I H 0.703685 0.654743 0.892964 0.113 Uiso 0.39(3) 1 calc R U P C 2
C153 C 0.8064(16) 0.6833(15) 0.8531(12) 0.110(7) Uani 0.61(3) 1 d D U P C 1
H15J H 0.804369 0.648859 0.829306 0.133 Uiso 0.61(3) 1 calc R U P C 1
H15K H 0.851451 0.683435 0.874739 0.133 Uiso 0.61(3) 1 calc R U P C 1
C154 C 0.8086(11) 0.7335(10) 0.8210(9) 0.121(6) Uani 1 1 d D U . . .
H15L H 0.850904 0.733568 0.797966 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15M H 0.764590 0.733171 0.798895 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15N H 0.811675 0.767749 0.844331 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15O H 0.807480 0.743595 0.783388 0.181 Uiso 0.39(3) 1 calc R U P C 2
H15P H 0.807532 0.768194 0.843539 0.181 Uiso 0.39(3) 1 calc R U P C 2
H15Q H 0.852847 0.714217 0.828540 0.181 Uiso 0.39(3) 1 calc R U P C 2
C15X C 0.745(2) 0.695(2) 0.8322(13) 0.095(7) Uani 0.39(3) 1 d D U P C 2
H15R H 0.700223 0.714277 0.824302 0.113 Uiso 0.39(3) 1 calc R U P C 2
H15S H 0.745654 0.660163 0.809265 0.113 Uiso 0.39(3) 1 calc R U P C 2
O17 O 0.6674(5) 0.8107(4) 0.8645(3) 0.062(2) Uani 1 1 d . . . . .
O18 O 0.5456(4) 0.7990(4) 0.8614(3) 0.064(2) Uani 1 1 d . . . . .
C155 C 0.6056(7) 0.8132(5) 0.8405(5) 0.060(3) Uani 1 1 d . . . . .
C156 C 0.6058(10) 0.8337(7) 0.7859(5) 0.082(4) Uani 1 1 d . . . . .
H15T H 0.613529 0.801975 0.760815 0.123 Uiso 1 1 calc R U . . .
H15U H 0.644686 0.863394 0.782416 0.123 Uiso 1 1 calc R U . . .
H15V H 0.559257 0.849574 0.777886 0.123 Uiso 1 1 calc R U . . .
C157 C 0.2371(6) 0.6093(6) 0.8633(5) 0.063(3) Uani 1 1 d . . . . .
C158 C 0.1861(7) 0.6438(5) 0.8382(4) 0.056(3) Uani 1 1 d . . . . .
C159 C 0.1123(6) 0.6331(6) 0.8504(5) 0.062(3) Uani 1 1 d . . . . .
H159 H 0.077330 0.652271 0.830924 0.074 Uiso 1 1 calc R U . . .
C160 C 0.0887(7) 0.5965(5) 0.8889(5) 0.058(3) Uani 1 1 d . . . . .
C161 C 0.1394(7) 0.5626(6) 0.9117(6) 0.067(3) Uani 1 1 d . . . . .
H161 H 0.123954 0.533944 0.935602 0.081 Uiso 1 1 calc R U . . .
C162 C 0.2126(6) 0.5705(6) 0.8997(5) 0.059(3) Uani 1 1 d . . . . .
C163 C 0.0089(7) 0.5938(6) 0.9031(6) 0.070(3) Uani 1 1 d . . . . .
C164 C -0.0126(9) 0.6515(8) 0.9240(8) 0.099(5) Uani 1 1 d . . . . .
H16A H 0.014718 0.662120 0.956775 0.148 Uiso 1 1 calc R U . . .
H16B H -0.064440 0.649562 0.931455 0.148 Uiso 1 1 calc R U . . .
H16C H -0.002077 0.680122 0.897114 0.148 Uiso 1 1 calc R U . . .
C165 C -0.0371(9) 0.5707(9) 0.8543(7) 0.100(6) Uani 1 1 d . . . . .
H16D H -0.036799 0.599614 0.827016 0.150 Uiso 1 1 calc R U . . .
H16E H -0.086869 0.561770 0.865440 0.150 Uiso 1 1 calc R U . . .
H16F H -0.016739 0.536087 0.839694 0.150 Uiso 1 1 calc R U . . .
C166 C -0.0081(8) 0.5503(7) 0.9470(7) 0.082(4) Uani 1 1 d . . . . .
H16G H 0.002186 0.512017 0.933821 0.123 Uiso 1 1 calc R U . . .
H16H H -0.059214 0.550981 0.956364 0.123 Uiso 1 1 calc R U . . .
H16I H 0.021953 0.560424 0.978672 0.123 Uiso 1 1 calc R U . . .
C167 C 0.2671(7) 0.5329(6) 0.9262(5) 0.064(3) Uani 1 1 d . . . . .
H16J H 0.243919 0.494603 0.931938 0.077 Uiso 1 1 calc R U . . .
H16K H 0.308841 0.528420 0.902555 0.077 Uiso 1 1 calc R U . . .
C168 C 0.3571(6) 0.5953(6) 0.9824(5) 0.057(3) Uani 1 1 d . . . . .
C169 C 0.2929(7) 0.5596(5) 0.9790(5) 0.060(3) Uani 1 1 d . . . . .
C170 C 0.2532(6) 0.5539(5) 1.0249(6) 0.062(3) Uani 1 1 d . . . . .
H170 H 0.211278 0.528613 1.023060 0.074 Uiso 1 1 calc R U . . .
C171 C 0.2688(6) 0.5810(5) 1.0721(6) 0.062(3) Uani 1 1 d . . . . .
C172 C 0.3284(6) 0.6200(5) 1.0729(5) 0.057(3) Uani 1 1 d . . . . .
H172 H 0.339224 0.642362 1.104408 0.069 Uiso 1 1 calc R U . . .
C173 C 0.3725(6) 0.6271(5) 1.0291(5) 0.053(3) Uani 1 1 d . . . . .
C174 C 0.2251(7) 0.5695(6) 1.1222(7) 0.075(4) Uani 1 1 d . . . . .
C175 C 0.1458(7) 0.5830(6) 1.1101(6) 0.074(4) Uani 1 1 d . . . . .
H17A H 0.143625 0.623598 1.102909 0.111 Uiso 1 1 calc R U . . .
H17B H 0.115908 0.573738 1.140984 0.111 Uiso 1 1 calc R U . . .
H17C H 0.127755 0.560196 1.078942 0.111 Uiso 1 1 calc R U . . .
C176 C 0.2281(8) 0.5060(6) 1.1360(6) 0.074(4) Uani 1 1 d . . . . .
H17D H 0.213636 0.482012 1.104681 0.111 Uiso 1 1 calc R U . . .
H17E H 0.195046 0.497533 1.165305 0.111 Uiso 1 1 calc R U . . .
H17F H 0.277423 0.498340 1.146892 0.111 Uiso 1 1 calc R U . . .
C177 C 0.2519(10) 0.6066(9) 1.1708(7) 0.099(6) Uani 1 1 d . . . . .
H17G H 0.301947 0.598541 1.179379 0.148 Uiso 1 1 calc R U . . .
H17H H 0.221263 0.598037 1.201369 0.148 Uiso 1 1 calc R U . . .
H17I H 0.249718 0.646993 1.162571 0.148 Uiso 1 1 calc R U . . .
C178 C 0.4325(6) 0.6756(5) 1.0310(5) 0.052(3) Uani 1 1 d . . . . .
H17J H 0.456139 0.677395 1.066657 0.063 Uiso 1 1 calc R U . . .
H17K H 0.469588 0.667005 1.004333 0.063 Uiso 1 1 calc R U . . .
C179 C 0.4048(5) 0.7558(5) 0.9696(4) 0.048(2) Uani 1 1 d . . . . .
C180 C 0.4032(6) 0.7332(5) 1.0198(5) 0.052(3) Uani 1 1 d . . . . .
C181 C 0.3731(6) 0.7619(5) 1.0627(5) 0.054(3) Uani 1 1 d . . . . .
H181 H 0.371985 0.745352 1.096758 0.065 Uiso 1 1 calc R U . . .
C182 C 0.3440(6) 0.8162(5) 1.0558(4) 0.050(2) Uani 1 1 d . . . . .
C183 C 0.3449(6) 0.8374(5) 1.0045(5) 0.050(2) Uani 1 1 d . . . . .
H183 H 0.323974 0.872633 0.998419 0.061 Uiso 1 1 calc R U . . .
C184 C 0.3758(5) 0.8085(5) 0.9618(4) 0.050(2) Uani 1 1 d . . . . .
C185 C 0.3125(6) 0.8462(5) 1.1030(5) 0.056(3) Uani 1 1 d . . . . .
C186 C 0.3684(7) 0.8580(7) 1.1476(5) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.387622 0.821984 1.158187 0.104 Uiso 1 1 calc R U . . .
H18B H 0.345692 0.876081 1.178231 0.104 Uiso 1 1 calc R U . . .
H18C H 0.407900 0.883400 1.134905 0.104 Uiso 1 1 calc R U . . .
C187 C 0.2818(9) 0.9035(6) 1.0891(6) 0.077(4) Uani 1 1 d . . . . .
H18D H 0.320163 0.928590 1.074525 0.115 Uiso 1 1 calc R U . . .
H18E H 0.262829 0.921415 1.121349 0.115 Uiso 1 1 calc R U . . .
H18F H 0.242741 0.896789 1.062565 0.115 Uiso 1 1 calc R U . . .
C188 C 0.2504(7) 0.8088(6) 1.1273(6) 0.069(3) Uani 1 1 d . . . . .
H18G H 0.213577 0.798490 1.099820 0.103 Uiso 1 1 calc R U . . .
H18H H 0.228659 0.830077 1.156571 0.103 Uiso 1 1 calc R U . . .
H18I H 0.269695 0.774029 1.140993 0.103 Uiso 1 1 calc R U . . .
C189 C 0.3721(6) 0.8345(6) 0.9064(5) 0.056(3) Uani 1 1 d . . . . .
H18J H 0.376514 0.876643 0.910051 0.067 Uiso 1 1 calc R U . . .
H18K H 0.412498 0.821918 0.884453 0.067 Uiso 1 1 calc R U . . .
C190 C 0.2926(7) 0.7676(6) 0.8456(5) 0.064(3) Uani 1 1 d . . . . .
C191 C 0.2999(6) 0.8155(6) 0.8793(5) 0.061(3) Uani 1 1 d . . . . .
C192 C 0.2391(6) 0.8463(5) 0.8915(5) 0.055(3) Uani 1 1 d . . . . .
H192 H 0.244601 0.880355 0.912889 0.066 Uiso 1 1 calc R U . . .
C193 C 0.1709(6) 0.8271(6) 0.8723(4) 0.058(3) Uani 1 1 d . . . . .
C194 C 0.1656(8) 0.7781(6) 0.8405(6) 0.071(4) Uani 1 1 d . . . . .
H194 H 0.119440 0.766138 0.825971 0.085 Uiso 1 1 calc R U . . .
C195 C 0.2236(7) 0.7449(6) 0.8283(5) 0.063(3) Uani 1 1 d . . . . .
C196 C 0.1048(7) 0.8632(6) 0.8833(5) 0.060(3) Uani 1 1 d . U . . .
C197 C 0.1072(9) 0.8859(9) 0.9414(7) 0.102(5) Uani 1 1 d . U . . .
H19D H 0.144227 0.917296 0.945449 0.154 Uiso 1 1 calc R U . . .
H19E H 0.119026 0.855200 0.965036 0.154 Uiso 1 1 calc R U . . .
H19F H 0.060031 0.899650 0.950883 0.154 Uiso 1 1 calc R U . . .
C198 C 0.1021(9) 0.9120(8) 0.8466(9) 0.101(5) Uani 1 1 d . U . . .
H19G H 0.098590 0.897382 0.809590 0.151 Uiso 1 1 calc R U . . .
H19H H 0.146177 0.936865 0.851322 0.151 Uiso 1 1 calc R U . . .
H19I H 0.059912 0.933748 0.854724 0.151 Uiso 1 1 calc R U . . .
C199 C 0.0355(8) 0.8259(7) 0.8787(7) 0.082(4) Uani 1 1 d . U . . .
H19J H -0.003884 0.845976 0.895049 0.123 Uiso 1 1 calc R U . . .
H19K H 0.041664 0.790295 0.897010 0.123 Uiso 1 1 calc R U . . .
H19L H 0.023937 0.817431 0.840971 0.123 Uiso 1 1 calc R U . . .
C200 C 0.2092(6) 0.6869(6) 0.7998(5) 0.060(3) Uani 1 1 d . . . . .
H20D H 0.171132 0.689574 0.772129 0.072 Uiso 1 1 calc R U . . .
H20E H 0.253716 0.675487 0.781982 0.072 Uiso 1 1 calc R U . . .
C201 C 0.4436(8) 0.5501(7) 0.9256(8) 0.087(5) Uani 1 1 d . . . . .
H20F H 0.418492 0.516108 0.940757 0.104 Uiso 1 1 calc R U . . .
H20G H 0.444371 0.544481 0.886393 0.104 Uiso 1 1 calc R U . . .
C202 C 0.5186(7) 0.5568(7) 0.9469(6) 0.071(3) Uani 1 1 d . . . . .
H20H H 0.518900 0.554506 0.986226 0.085 Uiso 1 1 calc R U . . .
H20I H 0.541399 0.594149 0.937349 0.085 Uiso 1 1 calc R U . . .
C203 C 0.5614(9) 0.5066(8) 0.9211(8) 0.098(5) Uani 1 1 d . . . . .
H20J H 0.540779 0.469973 0.933255 0.146 Uiso 1 1 calc R U . . .
H20K H 0.612367 0.511331 0.931993 0.146 Uiso 1 1 calc R U . . .
H20L H 0.557398 0.507475 0.882195 0.146 Uiso 1 1 calc R U . . .
C204 C 0.3932(7) 0.7649(7) 0.7898(6) 0.079(4) Uani 1 1 d . . . . .
H20M H 0.443553 0.753153 0.792192 0.095 Uiso 1 1 calc R U . . .
H20N H 0.394410 0.806807 0.795443 0.095 Uiso 1 1 calc R U . . .
C205 C 0.3634(8) 0.7497(8) 0.7345(5) 0.083(5) Uani 1 1 d . . . . .
H20O H 0.360539 0.707725 0.729006 0.100 Uiso 1 1 calc R U . . .
H20P H 0.313885 0.762976 0.731254 0.100 Uiso 1 1 calc R U . . .
C206 C 0.4102(8) 0.7764(8) 0.6925(6) 0.084(4) Uani 1 1 d . . . . .
H20Q H 0.415968 0.817617 0.699466 0.126 Uiso 1 1 calc R U . . .
H20R H 0.387384 0.768738 0.657354 0.126 Uiso 1 1 calc R U . . .
H20S H 0.457655 0.760125 0.693187 0.126 Uiso 1 1 calc R U . . .
O23 O 0.4665(5) 0.6486(5) 0.8300(4) 0.074(3) Uani 1 1 d . . . . .
O24 O 0.5687(4) 0.6749(4) 0.8746(3) 0.061(2) Uani 1 1 d . . . . .
C207 C 0.5340(7) 0.6487(7) 0.8365(5) 0.072(4) Uani 1 1 d . . . . .
C208 C 0.5751(8) 0.6159(9) 0.7971(6) 0.099(6) Uani 1 1 d . . . . .
H20T H 0.543470 0.585001 0.781080 0.149 Uiso 1 1 calc R U . . .
H20U H 0.616125 0.599812 0.815007 0.149 Uiso 1 1 calc R U . . .
H20V H 0.592786 0.641206 0.769200 0.149 Uiso 1 1 calc R U . . .
N1 N 0.3237(12) 0.2824(8) 0.3026(6) 0.127(6) Uani 1 1 d D U . . .
C209 C 0.2669(9) 0.2961(7) 0.3954(5) 0.076(4) Uani 1 1 d D U . . .
H20W H 0.305733 0.296322 0.422228 0.114 Uiso 1 1 calc R U . . .
H20X H 0.231045 0.264904 0.402061 0.114 Uiso 1 1 calc R U . . .
H20Y H 0.243728 0.332471 0.397396 0.114 Uiso 1 1 calc R U . . .
C210 C 0.2965(10) 0.2880(7) 0.3433(5) 0.087(4) Uani 1 1 d D U . . .
N2 N -0.4114(7) 0.2354(6) 0.4781(7) 0.098(4) Uani 1 1 d D . . . .
C211 C -0.2953(6) 0.2153(6) 0.5307(6) 0.067(3) Uani 1 1 d D . . . .
H21D H -0.256374 0.242761 0.520802 0.101 Uiso 1 1 calc R U . . .
H21E H -0.281320 0.176508 0.522115 0.101 Uiso 1 1 calc R U . . .
H21F H -0.303983 0.219208 0.569037 0.101 Uiso 1 1 calc R U . . .
C212 C -0.3602(7) 0.2260(6) 0.5016(6) 0.076(4) Uani 1 1 d D . . . .
N3 N 0.7983(15) 0.7830(10) 1.1993(6) 0.158(9) Uani 1 1 d D . . . .
C213 C 0.7679(8) 0.8048(6) 1.1018(5) 0.069(3) Uani 1 1 d D . . . .
H21G H 0.806836 0.829334 1.087047 0.104 Uiso 1 1 calc R U . . .
H21H H 0.722289 0.823674 1.099390 0.104 Uiso 1 1 calc R U . . .
H21I H 0.763620 0.768465 1.081576 0.104 Uiso 1 1 calc R U . . .
C214 C 0.7841(10) 0.7946(7) 1.1565(6) 0.087(4) Uani 1 1 d D . . . .
N4 N 0.0925(7) 0.7364(7) 1.0338(7) 0.102(5) Uani 1 1 d D . . . .
C215 C 0.2028(7) 0.7071(6) 0.9798(6) 0.075(4) Uani 1 1 d D . . . .
H21J H 0.212963 0.667924 0.988223 0.112 Uiso 1 1 calc R U . . .
H21K H 0.245176 0.732588 0.988864 0.112 Uiso 1 1 calc R U . . .
H21L H 0.191805 0.709069 0.941595 0.112 Uiso 1 1 calc R U . . .
C216 C 0.1418(7) 0.7244(7) 1.0100(7) 0.080(4) Uani 1 1 d D . . . .
N5 N 0.2423(9) 0.4724(7) 0.6699(6) 0.103(5) Uani 1 1 d D . . . .
C217 C 0.3463(10) 0.4059(7) 0.6568(7) 0.097(5) Uani 1 1 d D . . . .
H21M H 0.368393 0.412456 0.622065 0.145 Uiso 1 1 calc R U . . .
H21N H 0.327809 0.366063 0.658235 0.145 Uiso 1 1 calc R U . . .
H21O H 0.382507 0.414038 0.685133 0.145 Uiso 1 1 calc R U . . .
C218 C 0.2880(9) 0.4425(7) 0.6639(6) 0.079(4) Uani 1 1 d D . . . .
N6 N -0.0060(9) 0.4414(7) 0.7592(7) 0.111(5) Uani 1 1 d D . . . .
C219 C 0.1005(11) 0.5180(8) 0.7552(9) 0.111(6) Uani 1 1 d D . . . .
H21P H 0.118316 0.526753 0.791607 0.167 Uiso 1 1 calc R U . . .
H21Q H 0.085468 0.553019 0.739127 0.167 Uiso 1 1 calc R U . . .
H21R H 0.138967 0.502182 0.733980 0.167 Uiso 1 1 calc R U . . .
C220 C 0.0395(11) 0.4770(7) 0.7565(8) 0.097(6) Uani 1 1 d D . . . .
N7 N 0.418(2) 0.4894(12) 0.7769(15) 0.245(16) Uani 1 1 d D U . . .
C221 C 0.3467(12) 0.5703(9) 0.7428(8) 0.113(6) Uani 1 1 d D U . . .
H22C H 0.381270 0.603288 0.741015 0.170 Uiso 1 1 calc R U . . .
H22D H 0.306566 0.579930 0.765830 0.170 Uiso 1 1 calc R U . . .
H22E H 0.327971 0.559868 0.706907 0.170 Uiso 1 1 calc R U . . .
C222 C 0.381(2) 0.5241(11) 0.7638(12) 0.177(11) Uani 1 1 d D U . . .
N8 N 0.4962(12) 0.9426(8) 0.7367(9) 0.134(7) Uani 1 1 d D U . . .
C223 C 0.6031(13) 1.0181(10) 0.7433(10) 0.133(7) Uani 1 1 d D U . . .
H22F H 0.640820 1.006395 0.767603 0.199 Uiso 1 1 calc R U . . .
H22G H 0.587546 1.055588 0.754998 0.199 Uiso 1 1 calc R U . . .
H22H H 0.622129 1.020336 0.707144 0.199 Uiso 1 1 calc R U . . .
C224 C 0.5424(12) 0.9771(8) 0.7436(9) 0.115(6) Uani 1 1 d D U . . .
N9 N 0.7339(12) 0.9676(9) 0.8261(8) 0.134(6) Uani 1 1 d D U . . .
C225 C 0.8332(15) 0.8979(10) 0.8383(10) 0.158(10) Uani 1 1 d D U . . .
H22I H 0.881624 0.916934 0.841138 0.237 Uiso 1 1 calc R U . . .
H22J H 0.822908 0.877123 0.870859 0.237 Uiso 1 1 calc R U . . .
H22K H 0.830863 0.871204 0.807548 0.237 Uiso 1 1 calc R U . . .
C226 C 0.7816(13) 0.9392(9) 0.8317(8) 0.110(6) Uani 1 1 d D U . . .
N10 N 0.8415(19) 1.0678(13) 0.7555(15) 0.238(17) Uani 1 1 d D U . . .
C227 C 0.8524(16) 0.9816(15) 0.6961(15) 0.207(16) Uani 1 1 d D U . . .
H22L H 0.897690 0.968994 0.681248 0.311 Uiso 1 1 calc R U . . .
H22M H 0.821221 0.993422 0.667109 0.311 Uiso 1 1 calc R U . . .
H22N H 0.827850 0.950229 0.714756 0.311 Uiso 1 1 calc R U . . .
C228 C 0.868(3) 1.0296(19) 0.7333(18) 0.269(19) Uani 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
Zn1 O3 1.862(7) . ?
Zn1 O5 1.951(9) . ?
Zn1 O1 1.978(7) . ?
Zn1 O2 2.215(9) . ?
Zn1 O4 2.259(8) . ?
Zn2 O1 1.942(7) . ?
Zn2 O9 1.956(7) . ?
Zn2 O6 1.959(8) . ?
Zn2 O12 1.968(9) . ?
Zn3 O7 1.874(9) . ?
Zn3 O9 1.962(7) . ?
Zn3 O11 1.980(9) . ?
Zn3 O8 2.222(10) . ?
Zn3 O10 2.294(10) . ?
O1 C1 1.381(13) . ?
O2 C12 1.401(14) . ?
O2 C45 1.41(2) . ?
O3 C23 1.325(13) . ?
O4 C34 1.414(14) . ?
O4 C48 1.458(13) . ?
O7 C53 1.369(18) . ?
O8 C64 1.408(15) . ?
O8 C97 1.470(18) . ?
O9 C75 1.384(14) . ?
O10 C86 1.425(17) . ?
O10 C100 1.484(16) . ?
C1 C2 1.387(18) . ?
C1 C6 1.413(17) . ?
C2 C3 1.405(16) . ?
C2 C44 1.518(18) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 C7 1.51(2) . ?
C5 C6 1.382(18) . ?
C5 H5 0.9500 . ?
C6 C11 1.53(2) . ?
C7 C10X 1.51(3) . ?
C7 C10 1.51(3) . ?
C7 C8X 1.51(3) . ?
C7 C8 1.53(3) . ?
C7 C9 1.55(3) . ?
C7 C9X 1.56(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.520(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.367(17) . ?
C12 C17 1.426(16) . ?
C13 C14 1.423(17) . ?
C14 C15 1.384(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(19) . ?
C15 C18 1.510(18) . ?
C16 C17 1.410(19) . ?
C16 H16 0.9500 . ?
C17 C22 1.486(18) . ?
C18 C21 1.532(19) . ?
C18 C20 1.53(2) . ?
C18 C19 1.55(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.541(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.402(16) . ?
C23 C24 1.411(16) . ?
C24 C25 1.410(17) . ?
C25 C26 1.361(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.421(16) . ?
C26 C29 1.530(17) . ?
C27 C28 1.372(15) . ?
C27 H27 0.9500 . ?
C28 C33 1.530(14) . ?
C29 C31 1.524(19) . ?
C29 C32 1.53(2) . ?
C29 C30 1.557(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.514(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.365(15) . ?
C34 C35 1.396(16) . ?
C35 C36 1.369(17) . ?
C36 C37 1.411(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(16) . ?
C37 C40 1.575(16) . ?
C38 C39 1.396(17) . ?
C38 H38 0.9500 . ?
C39 C44 1.529(15) . ?
C40 C43 1.51(2) . ?
C40 C41 1.520(19) . ?
C40 C42 1.54(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.34(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.67(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.491(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 C51 1.252(15) . ?
O6 C51 1.247(15) . ?
C51 C52 1.511(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.35(3) . ?
C53 C58 1.43(2) . ?
C54 C55 1.43(2) . ?
C54 C96 1.55(2) . ?
C55 C56 1.40(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.42(3) . ?
C56 C59 1.51(2) . ?
C57 C58 1.41(2) . ?
C57 H57 0.9500 . ?
C58 C63 1.48(2) . ?
C59 C60 1.53(3) . ?
C59 C62 1.53(2) . ?
C59 C61 1.54(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.545(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.363(17) . ?
C64 C69 1.404(17) . ?
C65 C66 1.381(18) . ?
C66 C67 1.411(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(16) . ?
C67 C70 1.522(18) . ?
C68 C69 1.390(16) . ?
C68 H68 0.9500 . ?
C69 C74 1.519(14) . ?
C70 C72 1.50(2) . ?
C70 C71 1.551(18) . ?
C70 C73 1.56(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.506(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C80 1.390(17) . ?
C75 C76 1.405(17) . ?
C76 C77 1.422(16) . ?
C77 C78 1.399(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(17) . ?
C78 C81 1.517(17) . ?
C79 C80 1.391(17) . ?
C79 H79 0.9500 . ?
C80 C85 1.526(17) . ?
C81 C82 1.503(17) . ?
C81 C84 1.538(18) . ?
C81 C83 1.55(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.522(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.37(2) . ?
C86 C91 1.420(18) . ?
C87 C88 1.40(2) . ?
C88 C89 1.342(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.39(2) . ?
C89 C92 1.55(2) . ?
C90 C91 1.45(3) . ?
C90 H90 0.9500 . ?
C91 C96 1.45(2) . ?
C92 C93 1.52(3) . ?
C92 C95 1.52(2) . ?
C92 C94 1.53(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.498(19) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.48(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.53(2) . ?
C100 H10G 0.9900 . ?
C100 H10H 0.9900 . ?
C101 C102 1.54(2) . ?
C101 H10I 0.9900 . ?
C101 H10J 0.9900 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C102 H10M 0.9800 . ?
O11 C103 1.243(15) . ?
O12 C103 1.239(15) . ?
C103 C104 1.53(2) . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
Zn4 O15 1.847(8) . ?
Zn4 O17 1.957(8) . ?
Zn4 O13 1.977(7) . ?
Zn4 O14 2.253(10) . ?
Zn4 O16 2.283(8) . ?
Zn5 O18 1.943(8) . ?
Zn5 O24 1.950(9) . ?
Zn5 O13 1.955(7) . ?
Zn5 O21 1.959(7) . ?
Zn6 O19 1.878(9) . ?
Zn6 O21 1.962(8) . ?
Zn6 O23 1.993(9) . ?
Zn6 O22 2.209(9) . ?
Zn6 O20 2.244(10) . ?
O13 C105 1.373(13) . ?
O14 C138 1.412(16) . ?
O14 C152 1.45(2) . ?
O15 C127 1.345(15) . ?
O16 C116 1.399(13) . ?
O16 C149 1.489(13) . ?
O19 C157 1.365(14) . ?
O20 C168 1.391(15) . ?
O20 C201 1.499(15) . ?
O21 C179 1.384(12) . ?
O22 C190 1.385(16) . ?
O22 C204 1.408(17) . ?
C105 C110 1.375(18) . ?
C105 C106 1.402(17) . ?
C106 C107 1.429(18) . ?
C106 C148 1.513(19) . ?
C107 C108 1.39(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.414(19) . ?
C108 C111 1.556(19) . ?
C109 C110 1.381(16) . ?
C109 H109 0.9500 . ?
C110 C115 1.520(18) . ?
C111 C11Y 1.48(3) . ?
C111 C113 1.49(3) . ?
C111 C114 1.55(2) . ?
C111 C11Z 1.55(3) . ?
C111 C11X 1.56(3) . ?
C111 C112 1.57(2) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C11X H11L 0.9800 . ?
C11X H11M 0.9800 . ?
C11X H11N 0.9800 . ?
C11Y H11O 0.9800 . ?
C11Y H11P 0.9800 . ?
C11Y H11Q 0.9800 . ?
C11Z H11R 0.9800 . ?
C11Z H11S 0.9800 . ?
C11Z H11T 0.9800 . ?
C115 C117 1.522(16) . ?
C115 H11U 0.9900 . ?
C115 H11V 0.9900 . ?
C116 C121 1.377(16) . ?
C116 C117 1.393(15) . ?
C117 C118 1.383(17) . ?
C118 C119 1.400(17) . ?
C118 H118 0.9500 . ?
C119 C120 1.411(17) . ?
C119 C122 1.523(18) . ?
C120 C121 1.385(18) . ?
C120 H120 0.9500 . ?
C121 C126 1.551(15) . ?
C122 C123 1.509(18) . ?
C122 C124 1.55(2) . ?
C122 C125 1.586(19) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C128 1.529(16) . ?
C126 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C127 C128 1.382(18) . ?
C127 C132 1.430(16) . ?
C128 C129 1.390(17) . ?
C129 C130 1.395(18) . ?
C129 H129 0.9500 . ?
C130 C131 1.38(2) . ?
C130 C133 1.58(2) . ?
C131 C132 1.39(2) . ?
C131 H131 0.9500 . ?
C132 C137 1.53(2) . ?
C133 C134 1.51(2) . ?
C133 C135 1.52(2) . ?
C133 C136 1.53(3) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C137 C139 1.525(16) . ?
C137 H13J 0.9900 . ?
C137 H13K 0.9900 . ?
C138 C143 1.390(17) . ?
C138 C139 1.424(17) . ?
C139 C140 1.383(18) . ?
C140 C141 1.364(18) . ?
C140 H140 0.9500 . ?
C141 C142 1.413(16) . ?
C141 C144 1.559(18) . ?
C142 C143 1.388(17) . ?
C142 H142 0.9500 . ?
C143 C148 1.513(16) . ?
C144 C147 1.46(2) . ?
C144 C145 1.52(2) . ?
C144 C146 1.54(2) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C148 H14J 0.9900 . ?
C148 H14K 0.9900 . ?
C149 C150 1.545(18) . ?
C149 H14L 0.9900 . ?
C149 H14M 0.9900 . ?
C150 C151 1.50(2) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 C153 1.40(3) . ?
C152 C15X 1.43(3) . ?
C152 H15F 0.9900 . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 H15I 0.9900 . ?
C153 C154 1.45(3) . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C154 C15X 1.48(3) . ?
C154 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C154 H15O 0.9800 . ?
C154 H15P 0.9800 . ?
C154 H15Q 0.9800 . ?
C15X H15R 0.9900 . ?
C15X H15S 0.9900 . ?
O17 C155 1.293(16) . ?
O18 C155 1.266(15) . ?
C155 C156 1.468(17) . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C156 H15V 0.9800 . ?
C157 C162 1.372(19) . ?
C157 C158 1.434(18) . ?
C158 C159 1.415(17) . ?
C158 C200 1.470(18) . ?
C159 C160 1.373(19) . ?
C159 H159 0.9500 . ?
C160 C161 1.395(19) . ?
C160 C163 1.523(17) . ?
C161 C162 1.398(17) . ?
C161 H161 0.9500 . ?
C162 C167 1.539(18) . ?
C163 C164 1.52(2) . ?
C163 C166 1.55(2) . ?
C163 C165 1.55(2) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C167 C169 1.509(18) . ?
C167 H16J 0.9900 . ?
C167 H16K 0.9900 . ?
C168 C173 1.390(17) . ?
C168 C169 1.416(17) . ?
C169 C170 1.381(19) . ?
C170 C171 1.35(2) . ?
C170 H170 0.9500 . ?
C171 C172 1.394(17) . ?
C171 C174 1.52(2) . ?
C172 C173 1.384(17) . ?
C172 H172 0.9500 . ?
C173 C178 1.546(15) . ?
C174 C177 1.54(2) . ?
C174 C176 1.55(2) . ?
C174 C175 1.55(2) . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C178 C180 1.522(17) . ?
C178 H17J 0.9900 . ?
C178 H17K 0.9900 . ?
C179 C180 1.380(17) . ?
C179 C184 1.398(17) . ?
C180 C181 1.394(17) . ?
C181 C182 1.427(17) . ?
C181 H181 0.9500 . ?
C182 C183 1.394(16) . ?
C182 C185 1.504(15) . ?
C183 C184 1.398(16) . ?
C183 H183 0.9500 . ?
C184 C189 1.538(16) . ?
C185 C186 1.524(18) . ?
C185 C187 1.539(19) . ?
C185 C188 1.551(17) . ?
C186 H18A 0.9800 . ?
C186 H18B 0.9800 . ?
C186 H18C 0.9800 . ?
C187 H18D 0.9800 . ?
C187 H18E 0.9800 . ?
C187 H18F 0.9800 . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C189 C191 1.532(16) . ?
C189 H18J 0.9900 . ?
C189 H18K 0.9900 . ?
C190 C191 1.385(18) . ?
C190 C195 1.416(18) . ?
C191 C192 1.408(17) . ?
C192 C193 1.394(16) . ?
C192 H192 0.9500 . ?
C193 C194 1.378(19) . ?
C193 C196 1.554(16) . ?
C194 C195 1.40(2) . ?
C194 H194 0.9500 . ?
C195 C200 1.529(17) . ?
C196 C198 1.50(2) . ?
C196 C199 1.513(19) . ?
C196 C197 1.54(2) . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C198 H19G 0.9800 . ?
C198 H19H 0.9800 . ?
C198 H19I 0.9800 . ?
C199 H19J 0.9800 . ?
C199 H19K 0.9800 . ?
C199 H19L 0.9800 . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C201 C202 1.48(2) . ?
C201 H20F 0.9900 . ?
C201 H20G 0.9900 . ?
C202 C203 1.59(2) . ?
C202 H20H 0.9900 . ?
C202 H20I 0.9900 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C204 C205 1.51(2) . ?
C204 H20M 0.9900 . ?
C204 H20N 0.9900 . ?
C205 C206 1.50(2) . ?
C205 H20O 0.9900 . ?
C205 H20P 0.9900 . ?
C206 H20Q 0.9800 . ?
C206 H20R 0.9800 . ?
C206 H20S 0.9800 . ?
O23 C207 1.260(16) . ?
O24 C207 1.271(16) . ?
C207 C208 1.480(18) . ?
C208 H20T 0.9800 . ?
C208 H20U 0.9800 . ?
C208 H20V 0.9800 . ?
N1 C210 1.151(15) . ?
C209 C210 1.435(15) . ?
C209 H20W 0.9800 . ?
C209 H20X 0.9800 . ?
C209 H20Y 0.9800 . ?
N2 C212 1.148(15) . ?
C211 C212 1.438(15) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
N3 C214 1.149(16) . ?
C213 C214 1.430(16) . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
N4 C216 1.142(15) . ?
C215 C216 1.441(16) . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
N5 C218 1.140(16) . ?
C217 C218 1.430(18) . ?
C217 H21M 0.9800 . ?
C217 H21N 0.9800 . ?
C217 H21O 0.9800 . ?
N6 C220 1.156(16) . ?
C219 C220 1.445(18) . ?
C219 H21P 0.9800 . ?
C219 H21Q 0.9800 . ?
C219 H21R 0.9800 . ?
N7 C222 1.140(19) . ?
C221 C222 1.407(19) . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
N8 C224 1.152(18) . ?
C223 C224 1.438(19) . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
N9 C226 1.149(18) . ?
C225 C226 1.413(19) . ?
C225 H22I 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
N10 C228 1.18(2) . ?
C227 C228 1.46(2) . ?
C227 H22L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O5 101.3(4) . . ?
O3 Zn1 O1 155.0(3) . . ?
O5 Zn1 O1 103.7(3) . . ?
O3 Zn1 O2 90.3(3) . . ?
O5 Zn1 O2 93.8(3) . . ?
O1 Zn1 O2 88.4(3) . . ?
O3 Zn1 O4 88.3(3) . . ?
O5 Zn1 O4 96.3(3) . . ?
O1 Zn1 O4 88.7(3) . . ?
O2 Zn1 O4 169.9(3) . . ?
O1 Zn2 O9 125.1(3) . . ?
O1 Zn2 O6 105.7(4) . . ?
O9 Zn2 O6 106.3(4) . . ?
O1 Zn2 O12 110.1(3) . . ?
O9 Zn2 O12 106.7(3) . . ?
O6 Zn2 O12 100.2(4) . . ?
O7 Zn3 O9 153.8(4) . . ?
O7 Zn3 O11 103.3(4) . . ?
O9 Zn3 O11 102.7(3) . . ?
O7 Zn3 O8 91.4(4) . . ?
O9 Zn3 O8 88.8(3) . . ?
O11 Zn3 O8 95.5(4) . . ?
O7 Zn3 O10 87.2(4) . . ?
O9 Zn3 O10 87.6(3) . . ?
O11 Zn3 O10 95.4(4) . . ?
O8 Zn3 O10 169.0(3) . . ?
C1 O1 Zn2 123.0(6) . . ?
C1 O1 Zn1 126.0(6) . . ?
Zn2 O1 Zn1 111.0(3) . . ?
C12 O2 C45 119.2(11) . . ?
C12 O2 Zn1 115.8(7) . . ?
C45 O2 Zn1 122.7(9) . . ?
C23 O3 Zn1 144.2(7) . . ?
C34 O4 C48 112.2(9) . . ?
C34 O4 Zn1 116.5(6) . . ?
C48 O4 Zn1 129.0(7) . . ?
C53 O7 Zn3 136.3(9) . . ?
C64 O8 C97 114.3(11) . . ?
C64 O8 Zn3 116.6(8) . . ?
C97 O8 Zn3 128.0(7) . . ?
C75 O9 Zn2 117.2(6) . . ?
C75 O9 Zn3 129.1(6) . . ?
Zn2 O9 Zn3 113.6(4) . . ?
C86 O10 C100 117.3(12) . . ?
C86 O10 Zn3 118.4(7) . . ?
C100 O10 Zn3 119.9(10) . . ?
O1 C1 C2 120.1(11) . . ?
O1 C1 C6 120.7(12) . . ?
C2 C1 C6 119.0(10) . . ?
C1 C2 C3 119.8(13) . . ?
C1 C2 C44 121.8(9) . . ?
C3 C2 C44 118.4(12) . . ?
C4 C3 C2 123.3(14) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 114.9(12) . . ?
C3 C4 C7 123.6(17) . . ?
C5 C4 C7 121.5(16) . . ?
C6 C5 C4 124.8(14) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C5 C6 C1 118.1(13) . . ?
C5 C6 C11 121.0(12) . . ?
C1 C6 C11 120.6(11) . . ?
C4 C7 C10X 114(3) . . ?
C4 C7 C10 109.3(17) . . ?
C4 C7 C8X 106(5) . . ?
C10X C7 C8X 108(4) . . ?
C4 C7 C8 110.7(16) . . ?
C10 C7 C8 106(2) . . ?
C4 C7 C9 107.4(16) . . ?
C10 C7 C9 111.9(18) . . ?
C8 C7 C9 111.3(18) . . ?
C4 C7 C9X 106(3) . . ?
C10X C7 C9X 112(3) . . ?
C8X C7 C9X 111(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 109.9(10) . . ?
C13 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C13 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 O2 119.3(10) . . ?
C13 C12 C17 122.5(11) . . ?
O2 C12 C17 118.2(11) . . ?
C12 C13 C14 118.7(11) . . ?
C12 C13 C11 122.9(10) . . ?
C14 C13 C11 118.1(11) . . ?
C15 C14 C13 121.7(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.4(12) . . ?
C14 C15 C18 121.7(12) . . ?
C16 C15 C18 120.8(11) . . ?
C15 C16 C17 124.0(11) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C12 115.6(12) . . ?
C16 C17 C22 120.0(10) . . ?
C12 C17 C22 124.2(11) . . ?
C15 C18 C21 113.1(11) . . ?
C15 C18 C20 107.9(12) . . ?
C21 C18 C20 111.7(14) . . ?
C15 C18 C19 111.1(11) . . ?
C21 C18 C19 105.8(13) . . ?
C20 C18 C19 107.1(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 111.4(12) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C28 122.0(10) . . ?
O3 C23 C24 120.5(10) . . ?
C28 C23 C24 117.5(10) . . ?
C25 C24 C23 120.4(11) . . ?
C25 C24 C22 120.6(10) . . ?
C23 C24 C22 119.0(10) . . ?
C26 C25 C24 122.7(11) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 115.7(11) . . ?
C25 C26 C29 124.1(10) . . ?
C27 C26 C29 120.1(11) . . ?
C28 C27 C26 123.5(11) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C23 120.1(10) . . ?
C27 C28 C33 121.6(10) . . ?
C23 C28 C33 118.3(9) . . ?
C31 C29 C32 109.6(13) . . ?
C31 C29 C26 109.1(11) . . ?
C32 C29 C26 109.1(11) . . ?
C31 C29 C30 109.4(13) . . ?
C32 C29 C30 109.1(14) . . ?
C26 C29 C30 110.5(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 109.4(9) . . ?
C35 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C35 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 121.5(10) . . ?
C39 C34 O4 117.6(9) . . ?
C35 C34 O4 120.8(9) . . ?
C36 C35 C34 118.1(10) . . ?
C36 C35 C33 118.7(10) . . ?
C34 C35 C33 123.0(10) . . ?
C35 C36 C37 121.9(10) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.6(10) . . ?
C38 C37 C40 123.7(10) . . ?
C36 C37 C40 118.7(10) . . ?
C37 C38 C39 121.7(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 118.9(10) . . ?
C34 C39 C44 121.7(10) . . ?
C38 C39 C44 119.1(10) . . ?
C43 C40 C41 110.7(14) . . ?
C43 C40 C42 109.1(15) . . ?
C41 C40 C42 109.6(13) . . ?
C43 C40 C37 110.0(11) . . ?
C41 C40 C37 108.8(11) . . ?
C42 C40 C37 108.6(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 111.3(10) . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44B 109.4 . . ?
C39 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 O2 113(2) . . ?
C46 C45 H45A 109.1 . . ?
O2 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
O2 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 104.1(18) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C49 111.9(9) . . ?
O4 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O4 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 112.1(11) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O5 Zn1 132.3(8) . . ?
C51 O6 Zn2 121.5(8) . . ?
O6 C51 O5 124.1(10) . . ?
O6 C51 C52 119.9(12) . . ?
O5 C51 C52 116.0(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 O7 121.9(13) . . ?
C54 C53 C58 120.5(14) . . ?
O7 C53 C58 116.8(17) . . ?
C53 C54 C55 120.2(14) . . ?
C53 C54 C96 122.3(13) . . ?
C55 C54 C96 116.7(18) . . ?
C56 C55 C54 121.8(18) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 115.4(14) . . ?
C55 C56 C59 122.3(18) . . ?
C57 C56 C59 122.3(15) . . ?
C58 C57 C56 124.5(15) . . ?
C58 C57 H57 117.7 . . ?
C56 C57 H57 117.7 . . ?
C57 C58 C53 116.3(17) . . ?
C57 C58 C63 122.5(14) . . ?
C53 C58 C63 120.7(13) . . ?
C56 C59 C60 114.4(14) . . ?
C56 C59 C62 108.5(14) . . ?
C60 C59 C62 107.2(14) . . ?
C56 C59 C61 108.9(13) . . ?
C60 C59 C61 109.1(17) . . ?
C62 C59 C61 108.7(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 C65 110.8(13) . . ?
C58 C63 H63A 109.5 . . ?
C65 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C65 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C69 121.8(12) . . ?
C65 C64 O8 121.6(11) . . ?
C69 C64 O8 116.6(10) . . ?
C64 C65 C66 119.3(12) . . ?
C64 C65 C63 122.7(12) . . ?
C66 C65 C63 117.3(11) . . ?
C65 C66 C67 121.7(11) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 116.8(11) . . ?
C68 C67 C70 121.9(11) . . ?
C66 C67 C70 121.2(10) . . ?
C69 C68 C67 122.8(11) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C68 C69 C64 117.4(10) . . ?
C68 C69 C74 119.2(10) . . ?
C64 C69 C74 123.3(10) . . ?
C72 C70 C67 110.6(12) . . ?
C72 C70 C71 108.8(14) . . ?
C67 C70 C71 111.3(11) . . ?
C72 C70 C73 108.7(14) . . ?
C67 C70 C73 110.7(10) . . ?
C71 C70 C73 106.5(13) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C69 110.0(9) . . ?
C76 C74 H74A 109.7 . . ?
C69 C74 H74A 109.7 . . ?
C76 C74 H74B 109.7 . . ?
C69 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
O9 C75 C80 120.6(11) . . ?
O9 C75 C76 119.2(10) . . ?
C80 C75 C76 120.2(11) . . ?
C75 C76 C77 117.3(10) . . ?
C75 C76 C74 123.9(10) . . ?
C77 C76 C74 118.8(10) . . ?
C78 C77 C76 123.4(11) . . ?
C78 C77 H77 118.3 . . ?
C76 C77 H77 118.3 . . ?
C79 C78 C77 116.1(10) . . ?
C79 C78 C81 120.6(10) . . ?
C77 C78 C81 123.3(11) . . ?
C78 C79 C80 122.9(11) . . ?
C78 C79 H79 118.6 . . ?
C80 C79 H79 118.6 . . ?
C75 C80 C79 120.0(12) . . ?
C75 C80 C85 120.9(11) . . ?
C79 C80 C85 119.1(11) . . ?
C82 C81 C78 110.3(10) . . ?
C82 C81 C84 107.1(11) . . ?
C78 C81 C84 110.7(10) . . ?
C82 C81 C83 108.7(11) . . ?
C78 C81 C83 112.5(11) . . ?
C84 C81 C83 107.3(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C80 110.5(9) . . ?
C87 C85 H85A 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C87 C86 C91 123.6(15) . . ?
C87 C86 O10 119.5(10) . . ?
C91 C86 O10 116.9(14) . . ?
C86 C87 C88 118.6(12) . . ?
C86 C87 C85 121.4(12) . . ?
C88 C87 C85 119.7(12) . . ?
C89 C88 C87 124.1(16) . . ?
C89 C88 H88 118.0 . . ?
C87 C88 H88 118.0 . . ?
C88 C89 C90 115.5(15) . . ?
C88 C89 C92 125.3(16) . . ?
C90 C89 C92 119.1(13) . . ?
C89 C90 C91 126.2(12) . . ?
C89 C90 H90 116.9 . . ?
C91 C90 H90 116.9 . . ?
C86 C91 C96 126.3(17) . . ?
C86 C91 C90 111.8(14) . . ?
C96 C91 C90 121.5(13) . . ?
C93 C92 C95 105.1(18) . . ?
C93 C92 C94 111.3(19) . . ?
C95 C92 C94 109.6(14) . . ?
C93 C92 C89 111.3(13) . . ?
C95 C92 C89 109.8(15) . . ?
C94 C92 C89 109.7(16) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 C54 113.4(12) . . ?
C91 C96 H96A 108.9 . . ?
C54 C96 H96A 108.9 . . ?
C91 C96 H96B 108.9 . . ?
C54 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
O8 C97 C98 113.4(13) . . ?
O8 C97 H97A 108.9 . . ?
C98 C97 H97A 108.9 . . ?
O8 C97 H97B 108.9 . . ?
C98 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C99 C98 C97 112.7(14) . . ?
C99 C98 H98A 109.1 . . ?
C97 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O10 C100 C101 108.7(11) . . ?
O10 C100 H10G 109.9 . . ?
C101 C100 H10G 109.9 . . ?
O10 C100 H10H 109.9 . . ?
C101 C100 H10H 109.9 . . ?
H10G C100 H10H 108.3 . . ?
C100 C101 C102 109.1(15) . . ?
C100 C101 H10I 109.9 . . ?
C102 C101 H10I 109.9 . . ?
C100 C101 H10J 109.9 . . ?
C102 C101 H10J 109.9 . . ?
H10I C101 H10J 108.3 . . ?
C101 C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C101 C102 H10M 109.5 . . ?
H10K C102 H10M 109.5 . . ?
H10L C102 H10M 109.5 . . ?
C103 O11 Zn3 133.0(9) . . ?
C103 O12 Zn2 125.4(9) . . ?
O12 C103 O11 125.3(13) . . ?
O12 C103 C104 117.4(11) . . ?
O11 C103 C104 117.2(12) . . ?
C103 C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C103 C104 H10P 109.5 . . ?
H10N C104 H10P 109.5 . . ?
H10O C104 H10P 109.5 . . ?
O15 Zn4 O17 102.1(4) . . ?
O15 Zn4 O13 153.3(3) . . ?
O17 Zn4 O13 104.5(3) . . ?
O15 Zn4 O14 90.1(4) . . ?
O17 Zn4 O14 95.7(4) . . ?
O13 Zn4 O14 89.1(3) . . ?
O15 Zn4 O16 87.9(3) . . ?
O17 Zn4 O16 94.5(3) . . ?
O13 Zn4 O16 88.3(3) . . ?
O14 Zn4 O16 169.8(3) . . ?
O18 Zn5 O24 100.9(4) . . ?
O18 Zn5 O13 107.7(4) . . ?
O24 Zn5 O13 108.9(3) . . ?
O18 Zn5 O21 107.0(4) . . ?
O24 Zn5 O21 105.7(3) . . ?
O13 Zn5 O21 124.2(3) . . ?
O19 Zn6 O21 154.0(3) . . ?
O19 Zn6 O23 103.0(4) . . ?
O21 Zn6 O23 102.9(3) . . ?
O19 Zn6 O22 90.9(4) . . ?
O21 Zn6 O22 88.0(3) . . ?
O23 Zn6 O22 94.2(4) . . ?
O19 Zn6 O20 86.7(4) . . ?
O21 Zn6 O20 88.9(3) . . ?
O23 Zn6 O20 98.0(4) . . ?
O22 Zn6 O20 167.9(3) . . ?
C105 O13 Zn5 121.7(6) . . ?
C105 O13 Zn4 128.6(6) . . ?
Zn5 O13 Zn4 109.7(3) . . ?
C138 O14 C152 113.7(12) . . ?
C138 O14 Zn4 114.1(8) . . ?
C152 O14 Zn4 131.0(9) . . ?
C127 O15 Zn4 142.2(7) . . ?
C116 O16 C149 113.9(9) . . ?
C116 O16 Zn4 116.1(6) . . ?
C149 O16 Zn4 127.5(7) . . ?
C157 O19 Zn6 140.1(8) . . ?
C168 O20 C201 114.2(11) . . ?
C168 O20 Zn6 121.0(7) . . ?
C201 O20 Zn6 120.5(9) . . ?
C179 O21 Zn5 117.4(6) . . ?
C179 O21 Zn6 128.3(6) . . ?
Zn5 O21 Zn6 114.3(4) . . ?
C190 O22 C204 114.6(11) . . ?
C190 O22 Zn6 119.3(8) . . ?
C204 O22 Zn6 125.3(9) . . ?
O13 C105 C110 120.5(11) . . ?
O13 C105 C106 120.2(11) . . ?
C110 C105 C106 119.3(10) . . ?
C105 C106 C107 118.9(12) . . ?
C105 C106 C148 121.8(11) . . ?
C107 C106 C148 119.2(12) . . ?
C108 C107 C106 121.9(13) . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C107 C108 C109 116.6(11) . . ?
C107 C108 C111 120.4(12) . . ?
C109 C108 C111 122.9(13) . . ?
C110 C109 C108 121.7(13) . . ?
C110 C109 H109 119.1 . . ?
C108 C109 H109 119.1 . . ?
C105 C110 C109 121.5(12) . . ?
C105 C110 C115 121.2(10) . . ?
C109 C110 C115 117.0(12) . . ?
C113 C111 C114 112.2(17) . . ?
C11Y C111 C11Z 114(3) . . ?
C11Y C111 C108 107(2) . . ?
C113 C111 C108 110.4(16) . . ?
C114 C111 C108 110.3(12) . . ?
C11Z C111 C108 104(2) . . ?
C11Y C111 C11X 115(3) . . ?
C11Z C111 C11X 106(3) . . ?
C108 C111 C11X 110(2) . . ?
C113 C111 C112 112.5(18) . . ?
C114 C111 C112 106(2) . . ?
C108 C111 C112 105.3(16) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C11X H11L 109.5 . . ?
C111 C11X H11M 109.5 . . ?
H11L C11X H11M 109.5 . . ?
C111 C11X H11N 109.5 . . ?
H11L C11X H11N 109.5 . . ?
H11M C11X H11N 109.5 . . ?
C111 C11Y H11O 109.5 . . ?
C111 C11Y H11P 109.5 . . ?
H11O C11Y H11P 109.5 . . ?
C111 C11Y H11Q 109.5 . . ?
H11O C11Y H11Q 109.5 . . ?
H11P C11Y H11Q 109.5 . . ?
C111 C11Z H11R 109.5 . . ?
C111 C11Z H11S 109.5 . . ?
H11R C11Z H11S 109.5 . . ?
C111 C11Z H11T 109.5 . . ?
H11R C11Z H11T 109.5 . . ?
H11S C11Z H11T 109.5 . . ?
C110 C115 C117 110.9(10) . . ?
C110 C115 H11U 109.5 . . ?
C117 C115 H11U 109.5 . . ?
C110 C115 H11V 109.5 . . ?
C117 C115 H11V 109.5 . . ?
H11U C115 H11V 108.0 . . ?
C121 C116 C117 121.1(11) . . ?
C121 C116 O16 120.7(9) . . ?
C117 C116 O16 118.2(10) . . ?
C118 C117 C116 118.8(11) . . ?
C118 C117 C115 118.9(10) . . ?
C116 C117 C115 122.2(10) . . ?
C117 C118 C119 121.9(10) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 H118 119.0 . . ?
C118 C119 C120 117.4(11) . . ?
C118 C119 C122 123.1(10) . . ?
C120 C119 C122 119.5(11) . . ?
C121 C120 C119 121.1(11) . . ?
C121 C120 H120 119.4 . . ?
C119 C120 H120 119.4 . . ?
C116 C121 C120 119.5(10) . . ?
C116 C121 C126 122.5(11) . . ?
C120 C121 C126 117.6(10) . . ?
C123 C122 C119 113.3(11) . . ?
C123 C122 C124 107.8(13) . . ?
C119 C122 C124 110.5(11) . . ?
C123 C122 C125 109.5(12) . . ?
C119 C122 C125 109.1(11) . . ?
C124 C122 C125 106.4(12) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C128 C126 C121 110.4(9) . . ?
C128 C126 H12J 109.6 . . ?
C121 C126 H12J 109.6 . . ?
C128 C126 H12K 109.6 . . ?
C121 C126 H12K 109.6 . . ?
H12J C126 H12K 108.1 . . ?
O15 C127 C128 122.6(10) . . ?
O15 C127 C132 119.2(12) . . ?
C128 C127 C132 118.2(11) . . ?
C127 C128 C129 120.8(11) . . ?
C127 C128 C126 119.1(10) . . ?
C129 C128 C126 120.1(12) . . ?
C128 C129 C130 120.8(13) . . ?
C128 C129 H129 119.6 . . ?
C130 C129 H129 119.6 . . ?
C131 C130 C129 119.0(13) . . ?
C131 C130 C133 123.2(12) . . ?
C129 C130 C133 117.7(14) . . ?
C130 C131 C132 120.9(12) . . ?
C130 C131 H131 119.5 . . ?
C132 C131 H131 119.5 . . ?
C131 C132 C127 120.1(13) . . ?
C131 C132 C137 120.4(12) . . ?
C127 C132 C137 119.5(12) . . ?
C134 C133 C135 106.1(13) . . ?
C134 C133 C136 110.1(14) . . ?
C135 C133 C136 108.6(16) . . ?
C134 C133 C130 111.1(14) . . ?
C135 C133 C130 112.1(11) . . ?
C136 C133 C130 108.8(12) . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C133 C136 H13G 109.5 . . ?
C133 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C133 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C139 C137 C132 109.9(12) . . ?
C139 C137 H13J 109.7 . . ?
C132 C137 H13J 109.7 . . ?
C139 C137 H13K 109.7 . . ?
C132 C137 H13K 109.7 . . ?
H13J C137 H13K 108.2 . . ?
C143 C138 O14 120.2(10) . . ?
C143 C138 C139 120.3(11) . . ?
O14 C138 C139 119.5(11) . . ?
C140 C139 C138 118.4(11) . . ?
C140 C139 C137 120.4(10) . . ?
C138 C139 C137 121.2(11) . . ?
C141 C140 C139 122.8(11) . . ?
C141 C140 H140 118.6 . . ?
C139 C140 H140 118.6 . . ?
C140 C141 C142 117.8(12) . . ?
C140 C141 C144 121.1(11) . . ?
C142 C141 C144 121.1(11) . . ?
C143 C142 C141 121.9(12) . . ?
C143 C142 H142 119.0 . . ?
C141 C142 H142 119.0 . . ?
C142 C143 C138 118.6(11) . . ?
C142 C143 C148 119.3(11) . . ?
C138 C143 C148 121.7(11) . . ?
C147 C144 C145 111.4(13) . . ?
C147 C144 C146 109.3(14) . . ?
C145 C144 C146 108.0(13) . . ?
C147 C144 C141 112.8(11) . . ?
C145 C144 C141 108.9(11) . . ?
C146 C144 C141 106.2(12) . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
C144 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C144 C146 H14D 109.5 . . ?
C144 C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
C144 C146 H14F 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C144 C147 H14G 109.5 . . ?
C144 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C144 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C106 C148 C143 109.9(11) . . ?
C106 C148 H14J 109.7 . . ?
C143 C148 H14J 109.7 . . ?
C106 C148 H14K 109.7 . . ?
C143 C148 H14K 109.7 . . ?
H14J C148 H14K 108.2 . . ?
O16 C149 C150 108.3(10) . . ?
O16 C149 H14L 110.0 . . ?
C150 C149 H14L 110.0 . . ?
O16 C149 H14M 110.0 . . ?
C150 C149 H14M 110.0 . . ?
H14L C149 H14M 108.4 . . ?
C151 C150 C149 107.9(13) . . ?
C151 C150 H15A 110.1 . . ?
C149 C150 H15A 110.1 . . ?
C151 C150 H15B 110.1 . . ?
C149 C150 H15B 110.1 . . ?
H15A C150 H15B 108.4 . . ?
C150 C151 H15C 109.5 . . ?
C150 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C153 C152 O14 115.0(19) . . ?
C15X C152 O14 122(3) . . ?
C153 C152 H15F 108.5 . . ?
O14 C152 H15F 108.5 . . ?
C153 C152 H15G 108.5 . . ?
O14 C152 H15G 108.5 . . ?
H15F C152 H15G 107.5 . . ?
C15X C152 H15H 106.7 . . ?
O14 C152 H15H 106.7 . . ?
C15X C152 H15I 106.7 . . ?
O14 C152 H15I 106.7 . . ?
H15H C152 H15I 106.6 . . ?
C152 C153 C154 113(2) . . ?
C152 C153 H15J 109.1 . . ?
C154 C153 H15J 109.1 . . ?
C152 C153 H15K 109.1 . . ?
C154 C153 H15K 109.1 . . ?
H15J C153 H15K 107.8 . . ?
C153 C154 H15L 109.5 . . ?
C153 C154 H15M 109.5 . . ?
H15L C154 H15M 109.5 . . ?
C153 C154 H15N 109.5 . . ?
H15L C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C15X C154 H15O 109.5 . . ?
C15X C154 H15P 109.5 . . ?
H15O C154 H15P 109.5 . . ?
C15X C154 H15Q 109.5 . . ?
H15O C154 H15Q 109.5 . . ?
H15P C154 H15Q 109.5 . . ?
C152 C15X C154 109(2) . . ?
C152 C15X H15R 109.8 . . ?
C154 C15X H15R 109.8 . . ?
C152 C15X H15S 109.8 . . ?
C154 C15X H15S 109.8 . . ?
H15R C15X H15S 108.3 . . ?
C155 O17 Zn4 131.6(8) . . ?
C155 O18 Zn5 121.3(8) . . ?
O18 C155 O17 123.9(11) . . ?
O18 C155 C156 118.7(13) . . ?
O17 C155 C156 117.4(12) . . ?
C155 C156 H15T 109.5 . . ?
C155 C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
C155 C156 H15V 109.5 . . ?
H15T C156 H15V 109.5 . . ?
H15U C156 H15V 109.5 . . ?
O19 C157 C162 123.6(11) . . ?
O19 C157 C158 117.3(12) . . ?
C162 C157 C158 118.8(10) . . ?
C159 C158 C157 117.2(11) . . ?
C159 C158 C200 121.4(12) . . ?
C157 C158 C200 121.3(11) . . ?
C160 C159 C158 123.4(12) . . ?
C160 C159 H159 118.3 . . ?
C158 C159 H159 118.3 . . ?
C159 C160 C161 117.4(11) . . ?
C159 C160 C163 118.6(12) . . ?
C161 C160 C163 123.9(12) . . ?
C160 C161 C162 120.7(13) . . ?
C160 C161 H161 119.7 . . ?
C162 C161 H161 119.7 . . ?
C157 C162 C161 121.9(12) . . ?
C157 C162 C167 119.0(11) . . ?
C161 C162 C167 119.1(12) . . ?
C164 C163 C160 110.4(11) . . ?
C164 C163 C166 107.5(13) . . ?
C160 C163 C166 111.6(12) . . ?
C164 C163 C165 113.1(15) . . ?
C160 C163 C165 109.7(12) . . ?
C166 C163 C165 104.4(12) . . ?
C163 C164 H16A 109.5 . . ?
C163 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C163 C165 H16D 109.5 . . ?
C163 C165 H16E 109.5 . . ?
H16D C165 H16E 109.5 . . ?
C163 C165 H16F 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C163 C166 H16G 109.5 . . ?
C163 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C163 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C169 C167 C162 110.2(10) . . ?
C169 C167 H16J 109.6 . . ?
C162 C167 H16J 109.6 . . ?
C169 C167 H16K 109.6 . . ?
C162 C167 H16K 109.6 . . ?
H16J C167 H16K 108.1 . . ?
C173 C168 O20 118.5(10) . . ?
C173 C168 C169 118.9(11) . . ?
O20 C168 C169 122.5(11) . . ?
C170 C169 C168 117.1(12) . . ?
C170 C169 C167 122.1(12) . . ?
C168 C169 C167 120.6(12) . . ?
C171 C170 C169 125.6(12) . . ?
C171 C170 H170 117.2 . . ?
C169 C170 H170 117.2 . . ?
C170 C171 C172 115.8(12) . . ?
C170 C171 C174 122.6(12) . . ?
C172 C171 C174 121.5(13) . . ?
C173 C172 C171 122.1(13) . . ?
C173 C172 H172 118.9 . . ?
C171 C172 H172 118.9 . . ?
C172 C173 C168 119.9(11) . . ?
C172 C173 C178 118.9(11) . . ?
C168 C173 C178 120.8(10) . . ?
C171 C174 C177 113.2(11) . . ?
C171 C174 C176 109.6(12) . . ?
C177 C174 C176 108.8(15) . . ?
C171 C174 C175 107.8(13) . . ?
C177 C174 C175 108.0(14) . . ?
C176 C174 C175 109.4(11) . . ?
C174 C175 H17A 109.5 . . ?
C174 C175 H17B 109.5 . . ?
H17A C175 H17B 109.5 . . ?
C174 C175 H17C 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C174 C176 H17D 109.5 . . ?
C174 C176 H17E 109.5 . . ?
H17D C176 H17E 109.5 . . ?
C174 C176 H17F 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C174 C177 H17G 109.5 . . ?
C174 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C174 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C180 C178 C173 112.1(9) . . ?
C180 C178 H17J 109.2 . . ?
C173 C178 H17J 109.2 . . ?
C180 C178 H17K 109.2 . . ?
C173 C178 H17K 109.2 . . ?
H17J C178 H17K 107.9 . . ?
C180 C179 O21 119.2(11) . . ?
C180 C179 C184 119.4(10) . . ?
O21 C179 C184 121.4(10) . . ?
C179 C180 C181 121.3(11) . . ?
C179 C180 C178 122.2(10) . . ?
C181 C180 C178 116.5(11) . . ?
C180 C181 C182 120.3(11) . . ?
C180 C181 H181 119.9 . . ?
C182 C181 H181 119.9 . . ?
C183 C182 C181 117.3(10) . . ?
C183 C182 C185 123.7(11) . . ?
C181 C182 C185 119.0(10) . . ?
C182 C183 C184 121.9(11) . . ?
C182 C183 H183 119.0 . . ?
C184 C183 H183 119.0 . . ?
C179 C184 C183 119.9(10) . . ?
C179 C184 C189 122.0(10) . . ?
C183 C184 C189 118.0(11) . . ?
C182 C185 C186 111.5(10) . . ?
C182 C185 C187 113.0(10) . . ?
C186 C185 C187 107.7(11) . . ?
C182 C185 C188 110.9(10) . . ?
C186 C185 C188 105.9(10) . . ?
C187 C185 C188 107.5(11) . . ?
C185 C186 H18A 109.5 . . ?
C185 C186 H18B 109.5 . . ?
H18A C186 H18B 109.5 . . ?
C185 C186 H18C 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C185 C187 H18D 109.5 . . ?
C185 C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C185 C187 H18F 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
C185 C188 H18G 109.5 . . ?
C185 C188 H18H 109.5 . . ?
H18G C188 H18H 109.5 . . ?
C185 C188 H18I 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C191 C189 C184 109.4(9) . . ?
C191 C189 H18J 109.8 . . ?
C184 C189 H18J 109.8 . . ?
C191 C189 H18K 109.8 . . ?
C184 C189 H18K 109.8 . . ?
H18J C189 H18K 108.2 . . ?
O22 C190 C191 120.4(11) . . ?
O22 C190 C195 118.4(12) . . ?
C191 C190 C195 121.0(12) . . ?
C190 C191 C192 119.9(11) . . ?
C190 C191 C189 121.9(12) . . ?
C192 C191 C189 118.1(11) . . ?
C193 C192 C191 120.2(11) . . ?
C193 C192 H192 119.9 . . ?
C191 C192 H192 119.9 . . ?
C194 C193 C192 118.0(12) . . ?
C194 C193 C196 122.1(11) . . ?
C192 C193 C196 119.8(11) . . ?
C193 C194 C195 124.3(12) . . ?
C193 C194 H194 117.8 . . ?
C195 C194 H194 117.8 . . ?
C194 C195 C190 115.9(12) . . ?
C194 C195 C200 119.4(11) . . ?
C190 C195 C200 124.6(12) . . ?
C198 C196 C199 110.3(13) . . ?
C198 C196 C197 109.6(15) . . ?
C199 C196 C197 104.7(13) . . ?
C198 C196 C193 111.8(12) . . ?
C199 C196 C193 110.2(11) . . ?
C197 C196 C193 110.0(10) . . ?
C196 C197 H19D 109.5 . . ?
C196 C197 H19E 109.5 . . ?
H19D C197 H19E 109.5 . . ?
C196 C197 H19F 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C196 C198 H19G 109.5 . . ?
C196 C198 H19H 109.5 . . ?
H19G C198 H19H 109.5 . . ?
C196 C198 H19I 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C196 C199 H19J 109.5 . . ?
C196 C199 H19K 109.5 . . ?
H19J C199 H19K 109.5 . . ?
C196 C199 H19L 109.5 . . ?
H19J C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C158 C200 C195 110.2(11) . . ?
C158 C200 H20D 109.6 . . ?
C195 C200 H20D 109.6 . . ?
C158 C200 H20E 109.6 . . ?
C195 C200 H20E 109.6 . . ?
H20D C200 H20E 108.1 . . ?
C202 C201 O20 110.1(13) . . ?
C202 C201 H20F 109.6 . . ?
O20 C201 H20F 109.6 . . ?
C202 C201 H20G 109.6 . . ?
O20 C201 H20G 109.6 . . ?
H20F C201 H20G 108.1 . . ?
C201 C202 C203 107.0(13) . . ?
C201 C202 H20H 110.3 . . ?
C203 C202 H20H 110.3 . . ?
C201 C202 H20I 110.3 . . ?
C203 C202 H20I 110.3 . . ?
H20H C202 H20I 108.6 . . ?
C202 C203 H20J 109.5 . . ?
C202 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C202 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
O22 C204 C205 113.3(11) . . ?
O22 C204 H20M 108.9 . . ?
C205 C204 H20M 108.9 . . ?
O22 C204 H20N 108.9 . . ?
C205 C204 H20N 108.9 . . ?
H20M C204 H20N 107.7 . . ?
C206 C205 C204 111.1(12) . . ?
C206 C205 H20O 109.4 . . ?
C204 C205 H20O 109.4 . . ?
C206 C205 H20P 109.4 . . ?
C204 C205 H20P 109.4 . . ?
H20O C205 H20P 108.0 . . ?
C205 C206 H20Q 109.5 . . ?
C205 C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
C205 C206 H20S 109.5 . . ?
H20Q C206 H20S 109.5 . . ?
H20R C206 H20S 109.5 . . ?
C207 O23 Zn6 132.4(8) . . ?
C207 O24 Zn5 126.2(9) . . ?
O23 C207 O24 124.1(12) . . ?
O23 C207 C208 117.7(12) . . ?
O24 C207 C208 118.3(12) . . ?
C207 C208 H20T 109.5 . . ?
C207 C208 H20U 109.5 . . ?
H20T C208 H20U 109.5 . . ?
C207 C208 H20V 109.5 . . ?
H20T C208 H20V 109.5 . . ?
H20U C208 H20V 109.5 . . ?
C210 C209 H20W 109.5 . . ?
C210 C209 H20X 109.5 . . ?
H20W C209 H20X 109.5 . . ?
C210 C209 H20Y 109.5 . . ?
H20W C209 H20Y 109.5 . . ?
H20X C209 H20Y 109.5 . . ?
N1 C210 C209 176(2) . . ?
C212 C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N2 C212 C211 178.8(17) . . ?
C214 C213 H21G 109.5 . . ?
C214 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C214 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
N3 C214 C213 176(2) . . ?
C216 C215 H21J 109.5 . . ?
C216 C215 H21K 109.5 . . ?
H21J C215 H21K 109.5 . . ?
C216 C215 H21L 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
N4 C216 C215 177.9(17) . . ?
C218 C217 H21M 109.5 . . ?
C218 C217 H21N 109.5 . . ?
H21M C217 H21N 109.5 . . ?
C218 C217 H21O 109.5 . . ?
H21M C217 H21O 109.5 . . ?
H21N C217 H21O 109.5 . . ?
N5 C218 C217 178.9(19) . . ?
C220 C219 H21P 109.5 . . ?
C220 C219 H21Q 109.5 . . ?
H21P C219 H21Q 109.5 . . ?
C220 C219 H21R 109.5 . . ?
H21P C219 H21R 109.5 . . ?
H21Q C219 H21R 109.5 . . ?
N6 C220 C219 175(2) . . ?
C222 C221 H22C 109.5 . . ?
C222 C221 H22D 109.5 . . ?
H22C C221 H22D 109.5 . . ?
C222 C221 H22E 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
N7 C222 C221 170(5) . . ?
C224 C223 H22F 109.5 . . ?
C224 C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C224 C223 H22H 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
N8 C224 C223 171(2) . . ?
C226 C225 H22I 109.5 . . ?
C226 C225 H22J 109.5 . . ?
H22I C225 H22J 109.5 . . ?
C226 C225 H22K 109.5 . . ?
H22I C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
N9 C226 C225 172(3) . . ?
C228 C227 H22L 109.5 . . ?
C228 C227 H22M 109.5 . . ?
H22L C227 H22M 109.5 . . ?
C228 C227 H22N 109.5 . . ?
H22L C227 H22N 109.5 . . ?
H22M C227 H22N 109.5 . . ?
N10 C228 C227 143(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
O5 Zn1 O3 C23 178.7(12) . . . . ?
O1 Zn1 O3 C23 -1.9(18) . . . . ?
O2 Zn1 O3 C23 84.8(13) . . . . ?
O4 Zn1 O3 C23 -85.2(13) . . . . ?
O9 Zn3 O7 C53 -6(2) . . . . ?
O11 Zn3 O7 C53 -179.3(15) . . . . ?
O8 Zn3 O7 C53 84.7(15) . . . . ?
O10 Zn3 O7 C53 -84.4(15) . . . . ?
Zn2 O1 C1 C2 91.4(11) . . . . ?
Zn1 O1 C1 C2 -90.4(11) . . . . ?
Zn2 O1 C1 C6 -84.2(11) . . . . ?
Zn1 O1 C1 C6 94.0(11) . . . . ?
O1 C1 C2 C3 -176.2(9) . . . . ?
C6 C1 C2 C3 -0.6(15) . . . . ?
O1 C1 C2 C44 6.1(15) . . . . ?
C6 C1 C2 C44 -178.2(9) . . . . ?
C1 C2 C3 C4 0.7(18) . . . . ?
C44 C2 C3 C4 178.4(11) . . . . ?
C2 C3 C4 C5 -1.8(19) . . . . ?
C2 C3 C4 C7 177.8(14) . . . . ?
C3 C4 C5 C6 2.9(19) . . . . ?
C7 C4 C5 C6 -176.7(14) . . . . ?
C4 C5 C6 C1 -2.9(18) . . . . ?
C4 C5 C6 C11 -176.4(11) . . . . ?
O1 C1 C6 C5 177.2(9) . . . . ?
C2 C1 C6 C5 1.6(15) . . . . ?
O1 C1 C6 C11 -9.3(15) . . . . ?
C2 C1 C6 C11 175.1(9) . . . . ?
C3 C4 C7 C10X -179(4) . . . . ?
C5 C4 C7 C10X 1(5) . . . . ?
C3 C4 C7 C10 119(2) . . . . ?
C5 C4 C7 C10 -61(2) . . . . ?
C3 C4 C7 C8X 63(5) . . . . ?
C5 C4 C7 C8X -117(5) . . . . ?
C3 C4 C7 C8 2(3) . . . . ?
C5 C4 C7 C8 -178.1(19) . . . . ?
C3 C4 C7 C9 -119.4(18) . . . . ?
C5 C4 C7 C9 60(2) . . . . ?
C3 C4 C7 C9X -55(5) . . . . ?
C5 C4 C7 C9X 125(4) . . . . ?
C5 C6 C11 C13 85.7(13) . . . . ?
C1 C6 C11 C13 -87.6(12) . . . . ?
C45 O2 C12 C13 104.3(17) . . . . ?
Zn1 O2 C12 C13 -92.3(11) . . . . ?
C45 O2 C12 C17 -75.0(17) . . . . ?
Zn1 O2 C12 C17 88.3(11) . . . . ?
O2 C12 C13 C14 -176.4(11) . . . . ?
C17 C12 C13 C14 3(2) . . . . ?
O2 C12 C13 C11 9.2(19) . . . . ?
C17 C12 C13 C11 -171.4(12) . . . . ?
C6 C11 C13 C12 94.9(15) . . . . ?
C6 C11 C13 C14 -79.5(14) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 C13 C14 C15 173.3(13) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C13 C14 C15 C18 177.2(13) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C18 C15 C16 C17 -177.3(13) . . . . ?
C15 C16 C17 C12 1(2) . . . . ?
C15 C16 C17 C22 -173.9(13) . . . . ?
C13 C12 C17 C16 -2.9(19) . . . . ?
O2 C12 C17 C16 176.4(11) . . . . ?
C13 C12 C17 C22 172.1(13) . . . . ?
O2 C12 C17 C22 -8.6(19) . . . . ?
C14 C15 C18 C21 148.8(15) . . . . ?
C16 C15 C18 C21 -34(2) . . . . ?
C14 C15 C18 C20 -87.1(18) . . . . ?
C16 C15 C18 C20 90.2(16) . . . . ?
C14 C15 C18 C19 30.0(19) . . . . ?
C16 C15 C18 C19 -152.7(14) . . . . ?
C16 C17 C22 C24 77.3(15) . . . . ?
C12 C17 C22 C24 -97.5(15) . . . . ?
Zn1 O3 C23 C28 90.5(15) . . . . ?
Zn1 O3 C23 C24 -86.8(15) . . . . ?
O3 C23 C24 C25 177.3(10) . . . . ?
C28 C23 C24 C25 0.0(16) . . . . ?
O3 C23 C24 C22 -2.8(16) . . . . ?
C28 C23 C24 C22 179.9(10) . . . . ?
C17 C22 C24 C25 -91.4(13) . . . . ?
C17 C22 C24 C23 88.7(13) . . . . ?
C23 C24 C25 C26 0.6(18) . . . . ?
C22 C24 C25 C26 -179.3(12) . . . . ?
C24 C25 C26 C27 1.0(18) . . . . ?
C24 C25 C26 C29 -179.4(11) . . . . ?
C25 C26 C27 C28 -3.2(17) . . . . ?
C29 C26 C27 C28 177.2(11) . . . . ?
C26 C27 C28 C23 3.8(16) . . . . ?
C26 C27 C28 C33 -176.7(10) . . . . ?
O3 C23 C28 C27 -179.4(10) . . . . ?
C24 C23 C28 C27 -2.1(16) . . . . ?
O3 C23 C28 C33 1.2(15) . . . . ?
C24 C23 C28 C33 178.4(9) . . . . ?
C25 C26 C29 C31 -118.4(14) . . . . ?
C27 C26 C29 C31 61.2(15) . . . . ?
C25 C26 C29 C32 121.9(14) . . . . ?
C27 C26 C29 C32 -58.5(16) . . . . ?
C25 C26 C29 C30 1.9(19) . . . . ?
C27 C26 C29 C30 -178.5(13) . . . . ?
C27 C28 C33 C35 92.8(12) . . . . ?
C23 C28 C33 C35 -87.8(12) . . . . ?
C48 O4 C34 C39 -106.4(11) . . . . ?
Zn1 O4 C34 C39 89.4(11) . . . . ?
C48 O4 C34 C35 78.1(13) . . . . ?
Zn1 O4 C34 C35 -86.2(11) . . . . ?
C39 C34 C35 C36 6.0(18) . . . . ?
O4 C34 C35 C36 -178.7(10) . . . . ?
C39 C34 C35 C33 -170.0(11) . . . . ?
O4 C34 C35 C33 5.3(17) . . . . ?
C28 C33 C35 C36 -76.0(13) . . . . ?
C28 C33 C35 C34 100.0(13) . . . . ?
C34 C35 C36 C37 -3.6(18) . . . . ?
C33 C35 C36 C37 172.6(11) . . . . ?
C35 C36 C37 C38 -0.3(19) . . . . ?
C35 C36 C37 C40 178.5(12) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C40 C37 C38 C39 -176.6(12) . . . . ?
C35 C34 C39 C38 -4.3(18) . . . . ?
O4 C34 C39 C38 -179.8(10) . . . . ?
C35 C34 C39 C44 169.6(11) . . . . ?
O4 C34 C39 C44 -5.9(17) . . . . ?
C37 C38 C39 C34 0.1(19) . . . . ?
C37 C38 C39 C44 -173.9(12) . . . . ?
C38 C37 C40 C43 -4(2) . . . . ?
C36 C37 C40 C43 177.3(15) . . . . ?
C38 C37 C40 C41 -125.4(15) . . . . ?
C36 C37 C40 C41 55.9(18) . . . . ?
C38 C37 C40 C42 115.4(15) . . . . ?
C36 C37 C40 C42 -63.4(16) . . . . ?
C1 C2 C44 C39 91.8(12) . . . . ?
C3 C2 C44 C39 -85.9(12) . . . . ?
C34 C39 C44 C2 -98.0(13) . . . . ?
C38 C39 C44 C2 75.9(13) . . . . ?
C12 O2 C45 C46 -58(2) . . . . ?
Zn1 O2 C45 C46 140.0(12) . . . . ?
O2 C45 C46 C47 179.0(14) . . . . ?
C34 O4 C48 C49 83.2(12) . . . . ?
Zn1 O4 C48 C49 -115.0(10) . . . . ?
O4 C48 C49 C50 179.6(12) . . . . ?
Zn2 O6 C51 O5 34.9(19) . . . . ?
Zn2 O6 C51 C52 -143.7(11) . . . . ?
Zn1 O5 C51 O6 12(2) . . . . ?
Zn1 O5 C51 C52 -168.9(10) . . . . ?
Zn3 O7 C53 C54 95.2(18) . . . . ?
Zn3 O7 C53 C58 -95.1(17) . . . . ?
O7 C53 C54 C55 -176.7(13) . . . . ?
C58 C53 C54 C55 14(2) . . . . ?
O7 C53 C54 C96 -7(2) . . . . ?
C58 C53 C54 C96 -176.2(13) . . . . ?
C53 C54 C55 C56 -8(2) . . . . ?
C96 C54 C55 C56 -178.4(13) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C54 C55 C56 C59 177.8(13) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C59 C56 C57 C58 -175.8(12) . . . . ?
C56 C57 C58 C53 3(2) . . . . ?
C56 C57 C58 C63 175.4(13) . . . . ?
C54 C53 C58 C57 -12(2) . . . . ?
O7 C53 C58 C57 178.5(11) . . . . ?
C54 C53 C58 C63 176.3(14) . . . . ?
O7 C53 C58 C63 6.5(19) . . . . ?
C55 C56 C59 C60 -10(2) . . . . ?
C57 C56 C59 C60 168.2(14) . . . . ?
C55 C56 C59 C62 110.0(18) . . . . ?
C57 C56 C59 C62 -72.3(18) . . . . ?
C55 C56 C59 C61 -131.8(18) . . . . ?
C57 C56 C59 C61 46(2) . . . . ?
C57 C58 C63 C65 -84.0(14) . . . . ?
C53 C58 C63 C65 87.5(14) . . . . ?
C97 O8 C64 C65 -104.3(15) . . . . ?
Zn3 O8 C64 C65 86.7(13) . . . . ?
C97 O8 C64 C69 76.8(14) . . . . ?
Zn3 O8 C64 C69 -92.2(12) . . . . ?
C69 C64 C65 C66 -4(2) . . . . ?
O8 C64 C65 C66 177.5(13) . . . . ?
C69 C64 C65 C63 167.0(14) . . . . ?
O8 C64 C65 C63 -12(2) . . . . ?
C58 C63 C65 C64 -96.7(16) . . . . ?
C58 C63 C65 C66 74.2(15) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C63 C65 C66 C67 -170.6(14) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C65 C66 C67 C70 -175.5(13) . . . . ?
C66 C67 C68 C69 1.0(19) . . . . ?
C70 C67 C68 C69 177.2(12) . . . . ?
C67 C68 C69 C64 -3.9(18) . . . . ?
C67 C68 C69 C74 172.1(11) . . . . ?
C65 C64 C69 C68 5.3(19) . . . . ?
O8 C64 C69 C68 -175.9(11) . . . . ?
C65 C64 C69 C74 -170.5(12) . . . . ?
O8 C64 C69 C74 8.3(18) . . . . ?
C68 C67 C70 C72 -82.1(17) . . . . ?
C66 C67 C70 C72 93.9(17) . . . . ?
C68 C67 C70 C71 156.7(13) . . . . ?
C66 C67 C70 C71 -27.2(19) . . . . ?
C68 C67 C70 C73 38.4(18) . . . . ?
C66 C67 C70 C73 -145.5(15) . . . . ?
C68 C69 C74 C76 -81.9(13) . . . . ?
C64 C69 C74 C76 93.9(14) . . . . ?
Zn2 O9 C75 C80 86.5(11) . . . . ?
Zn3 O9 C75 C80 -91.2(11) . . . . ?
Zn2 O9 C75 C76 -94.3(9) . . . . ?
Zn3 O9 C75 C76 88.0(12) . . . . ?
O9 C75 C76 C77 -179.9(8) . . . . ?
C80 C75 C76 C77 -0.7(14) . . . . ?
O9 C75 C76 C74 -1.7(14) . . . . ?
C80 C75 C76 C74 177.5(9) . . . . ?
C69 C74 C76 C75 -91.5(12) . . . . ?
C69 C74 C76 C77 86.7(12) . . . . ?
C75 C76 C77 C78 0.0(14) . . . . ?
C74 C76 C77 C78 -178.3(9) . . . . ?
C76 C77 C78 C79 0.3(15) . . . . ?
C76 C77 C78 C81 179.6(9) . . . . ?
C77 C78 C79 C80 0.2(15) . . . . ?
C81 C78 C79 C80 -179.2(10) . . . . ?
O9 C75 C80 C79 -179.6(9) . . . . ?
C76 C75 C80 C79 1.2(15) . . . . ?
O9 C75 C80 C85 2.2(15) . . . . ?
C76 C75 C80 C85 -177.0(9) . . . . ?
C78 C79 C80 C75 -0.9(16) . . . . ?
C78 C79 C80 C85 177.2(9) . . . . ?
C79 C78 C81 C82 56.9(14) . . . . ?
C77 C78 C81 C82 -122.5(12) . . . . ?
C79 C78 C81 C84 -61.4(14) . . . . ?
C77 C78 C81 C84 119.2(12) . . . . ?
C79 C78 C81 C83 178.5(11) . . . . ?
C77 C78 C81 C83 -0.9(15) . . . . ?
C75 C80 C85 C87 94.5(12) . . . . ?
C79 C80 C85 C87 -83.6(13) . . . . ?
C100 O10 C86 C87 -114.3(13) . . . . ?
Zn3 O10 C86 C87 89.1(12) . . . . ?
C100 O10 C86 C91 66.5(15) . . . . ?
Zn3 O10 C86 C91 -90.2(12) . . . . ?
C91 C86 C87 C88 -5(2) . . . . ?
O10 C86 C87 C88 176.1(11) . . . . ?
C91 C86 C87 C85 170.2(12) . . . . ?
O10 C86 C87 C85 -9.0(18) . . . . ?
C80 C85 C87 C86 -95.4(14) . . . . ?
C80 C85 C87 C88 79.4(14) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C85 C87 C88 C89 -173.2(13) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C87 C88 C89 C92 -176.2(13) . . . . ?
C88 C89 C90 C91 2(2) . . . . ?
C92 C89 C90 C91 177.9(14) . . . . ?
C87 C86 C91 C96 -166.8(13) . . . . ?
O10 C86 C91 C96 12(2) . . . . ?
C87 C86 C91 C90 6(2) . . . . ?
O10 C86 C91 C90 -175.3(10) . . . . ?
C89 C90 C91 C86 -4(2) . . . . ?
C89 C90 C91 C96 168.7(14) . . . . ?
C88 C89 C92 C93 -11(2) . . . . ?
C90 C89 C92 C93 173.0(16) . . . . ?
C88 C89 C92 C95 -127.0(18) . . . . ?
C90 C89 C92 C95 57(2) . . . . ?
C88 C89 C92 C94 113(2) . . . . ?
C90 C89 C92 C94 -63(2) . . . . ?
C86 C91 C96 C54 89.1(18) . . . . ?
C90 C91 C96 C54 -83(2) . . . . ?
C53 C54 C96 C91 -84(2) . . . . ?
C55 C54 C96 C91 86.2(17) . . . . ?
C64 O8 C97 C98 86.8(14) . . . . ?
Zn3 O8 C97 C98 -105.6(11) . . . . ?
O8 C97 C98 C99 74.6(16) . . . . ?
C86 O10 C100 C101 93.8(15) . . . . ?
Zn3 O10 C100 C101 -109.9(14) . . . . ?
O10 C100 C101 C102 175.2(14) . . . . ?
Zn2 O12 C103 O11 20(2) . . . . ?
Zn2 O12 C103 C104 -159.5(11) . . . . ?
Zn3 O11 C103 O12 21(3) . . . . ?
Zn3 O11 C103 C104 -159.8(12) . . . . ?
O17 Zn4 O15 C127 178.0(13) . . . . ?
O13 Zn4 O15 C127 1.9(19) . . . . ?
O14 Zn4 O15 C127 -86.2(13) . . . . ?
O16 Zn4 O15 C127 83.8(13) . . . . ?
O21 Zn6 O19 C157 3(2) . . . . ?
O23 Zn6 O19 C157 -178.7(14) . . . . ?
O22 Zn6 O19 C157 -84.2(14) . . . . ?
O20 Zn6 O19 C157 83.9(14) . . . . ?
Zn5 O13 C105 C110 -89.1(11) . . . . ?
Zn4 O13 C105 C110 91.8(11) . . . . ?
Zn5 O13 C105 C106 87.8(11) . . . . ?
Zn4 O13 C105 C106 -91.3(12) . . . . ?
O13 C105 C106 C107 -178.0(10) . . . . ?
C110 C105 C106 C107 -1.0(16) . . . . ?
O13 C105 C106 C148 5.5(16) . . . . ?
C110 C105 C106 C148 -177.6(10) . . . . ?
C105 C106 C107 C108 -1.2(18) . . . . ?
C148 C106 C107 C108 175.4(11) . . . . ?
C106 C107 C108 C109 1.8(18) . . . . ?
C106 C107 C108 C111 178.2(13) . . . . ?
C107 C108 C109 C110 -0.2(18) . . . . ?
C111 C108 C109 C110 -176.5(12) . . . . ?
O13 C105 C110 C109 179.6(10) . . . . ?
C106 C105 C110 C109 2.7(16) . . . . ?
O13 C105 C110 C115 -6.0(15) . . . . ?
C106 C105 C110 C115 177.1(10) . . . . ?
C108 C109 C110 C105 -2.1(18) . . . . ?
C108 C109 C110 C115 -176.8(10) . . . . ?
C107 C108 C111 C11Y -100(3) . . . . ?
C109 C108 C111 C11Y 76(3) . . . . ?
C107 C108 C111 C113 -61(2) . . . . ?
C109 C108 C111 C113 115.6(19) . . . . ?
C107 C108 C111 C114 174.7(18) . . . . ?
C109 C108 C111 C114 -9(2) . . . . ?
C107 C108 C111 C11Z 138(3) . . . . ?
C109 C108 C111 C11Z -45(3) . . . . ?
C107 C108 C111 C11X 26(4) . . . . ?
C109 C108 C111 C11X -158(3) . . . . ?
C107 C108 C111 C112 61(2) . . . . ?
C109 C108 C111 C112 -123(2) . . . . ?
C105 C110 C115 C117 -90.6(13) . . . . ?
C109 C110 C115 C117 84.0(12) . . . . ?
C149 O16 C116 C121 -73.7(13) . . . . ?
Zn4 O16 C116 C121 89.8(11) . . . . ?
C149 O16 C116 C117 107.4(11) . . . . ?
Zn4 O16 C116 C117 -89.0(10) . . . . ?
C121 C116 C117 C118 4.1(18) . . . . ?
O16 C116 C117 C118 -177.0(10) . . . . ?
C121 C116 C117 C115 -172.1(11) . . . . ?
O16 C116 C117 C115 6.8(17) . . . . ?
C110 C115 C117 C118 -78.3(14) . . . . ?
C110 C115 C117 C116 97.9(13) . . . . ?
C116 C117 C118 C119 -0.8(19) . . . . ?
C115 C117 C118 C119 175.5(12) . . . . ?
C117 C118 C119 C120 -2(2) . . . . ?
C117 C118 C119 C122 178.2(12) . . . . ?
C118 C119 C120 C121 1(2) . . . . ?
C122 C119 C120 C121 -178.9(12) . . . . ?
C117 C116 C121 C120 -4.7(18) . . . . ?
O16 C116 C121 C120 176.4(10) . . . . ?
C117 C116 C121 C126 168.3(11) . . . . ?
O16 C116 C121 C126 -10.5(17) . . . . ?
C119 C120 C121 C116 2.0(19) . . . . ?
C119 C120 C121 C126 -171.4(11) . . . . ?
C118 C119 C122 C123 1(2) . . . . ?
C120 C119 C122 C123 -179.4(13) . . . . ?
C118 C119 C122 C124 -120.4(15) . . . . ?
C120 C119 C122 C124 59.6(17) . . . . ?
C118 C119 C122 C125 122.9(14) . . . . ?
C120 C119 C122 C125 -57.1(17) . . . . ?
C116 C121 C126 C128 -95.8(13) . . . . ?
C120 C121 C126 C128 77.4(14) . . . . ?
Zn4 O15 C127 C128 -92.3(15) . . . . ?
Zn4 O15 C127 C132 89.8(15) . . . . ?
O15 C127 C128 C129 179.0(10) . . . . ?
C132 C127 C128 C129 -3.1(16) . . . . ?
O15 C127 C128 C126 2.1(16) . . . . ?
C132 C127 C128 C126 180.0(10) . . . . ?
C121 C126 C128 C127 86.0(13) . . . . ?
C121 C126 C128 C129 -90.9(13) . . . . ?
C127 C128 C129 C130 0.4(17) . . . . ?
C126 C128 C129 C130 177.2(10) . . . . ?
C128 C129 C130 C131 2.7(18) . . . . ?
C128 C129 C130 C133 -179.8(10) . . . . ?
C129 C130 C131 C132 -3(2) . . . . ?
C133 C130 C131 C132 179.8(12) . . . . ?
C130 C131 C132 C127 0.0(19) . . . . ?
C130 C131 C132 C137 -179.2(12) . . . . ?
O15 C127 C132 C131 -179.1(11) . . . . ?
C128 C127 C132 C131 3.0(17) . . . . ?
O15 C127 C132 C137 0.1(16) . . . . ?
C128 C127 C132 C137 -177.8(10) . . . . ?
C131 C130 C133 C134 0.0(19) . . . . ?
C129 C130 C133 C134 -177.4(13) . . . . ?
C131 C130 C133 C135 118.5(15) . . . . ?
C129 C130 C133 C135 -58.9(16) . . . . ?
C131 C130 C133 C136 -121.4(16) . . . . ?
C129 C130 C133 C136 61.3(17) . . . . ?
C131 C132 C137 C139 89.9(13) . . . . ?
C127 C132 C137 C139 -89.3(13) . . . . ?
C152 O14 C138 C143 -76.8(15) . . . . ?
Zn4 O14 C138 C143 92.3(13) . . . . ?
C152 O14 C138 C139 102.2(14) . . . . ?
Zn4 O14 C138 C139 -88.7(12) . . . . ?
C143 C138 C139 C140 4(2) . . . . ?
O14 C138 C139 C140 -175.2(12) . . . . ?
C143 C138 C139 C137 -172.9(13) . . . . ?
O14 C138 C139 C137 8(2) . . . . ?
C132 C137 C139 C140 -76.4(15) . . . . ?
C132 C137 C139 C138 100.2(15) . . . . ?
C138 C139 C140 C141 1(2) . . . . ?
C137 C139 C140 C141 177.3(13) . . . . ?
C139 C140 C141 C142 -4(2) . . . . ?
C139 C140 C141 C144 176.5(12) . . . . ?
C140 C141 C142 C143 3(2) . . . . ?
C144 C141 C142 C143 -177.2(12) . . . . ?
C141 C142 C143 C138 1(2) . . . . ?
C141 C142 C143 C148 -172.6(12) . . . . ?
O14 C138 C143 C142 174.6(12) . . . . ?
C139 C138 C143 C142 -4(2) . . . . ?
O14 C138 C143 C148 -12(2) . . . . ?
C139 C138 C143 C148 168.9(12) . . . . ?
C140 C141 C144 C147 169.2(14) . . . . ?
C142 C141 C144 C147 -10.2(19) . . . . ?
C140 C141 C144 C145 45.0(18) . . . . ?
C142 C141 C144 C145 -134.4(14) . . . . ?
C140 C141 C144 C146 -71.1(18) . . . . ?
C142 C141 C144 C146 109.5(16) . . . . ?
C105 C106 C148 C143 90.6(13) . . . . ?
C107 C106 C148 C143 -86.0(13) . . . . ?
C142 C143 C148 C106 78.8(14) . . . . ?
C138 C143 C148 C106 -94.5(15) . . . . ?
C116 O16 C149 C150 -80.7(12) . . . . ?
Zn4 O16 C149 C150 118.0(11) . . . . ?
O16 C149 C150 C151 176.0(13) . . . . ?
C138 O14 C152 C153 -92(2) . . . . ?
Zn4 O14 C152 C153 102(2) . . . . ?
C138 O14 C152 C15X -154(2) . . . . ?
Zn4 O14 C152 C15X 39(3) . . . . ?
O14 C152 C153 C154 -69(3) . . . . ?
O14 C152 C15X C154 57(4) . . . . ?
Zn5 O18 C155 O17 -28.9(17) . . . . ?
Zn5 O18 C155 C156 150.9(10) . . . . ?
Zn4 O17 C155 O18 -18(2) . . . . ?
Zn4 O17 C155 C156 162.4(10) . . . . ?
Zn6 O19 C157 C162 -86.4(18) . . . . ?
Zn6 O19 C157 C158 87.1(16) . . . . ?
O19 C157 C158 C159 -177.4(11) . . . . ?
C162 C157 C158 C159 -3.6(18) . . . . ?
O19 C157 C158 C200 4.8(17) . . . . ?
C162 C157 C158 C200 178.7(11) . . . . ?
C157 C158 C159 C160 7.5(18) . . . . ?
C200 C158 C159 C160 -174.8(12) . . . . ?
C158 C159 C160 C161 -9.0(19) . . . . ?
C158 C159 C160 C163 172.8(11) . . . . ?
C159 C160 C161 C162 6.8(19) . . . . ?
C163 C160 C161 C162 -175.1(12) . . . . ?
O19 C157 C162 C161 175.2(12) . . . . ?
C158 C157 C162 C161 1.8(19) . . . . ?
O19 C157 C162 C167 -7.4(19) . . . . ?
C158 C157 C162 C167 179.2(11) . . . . ?
C160 C161 C162 C157 -3(2) . . . . ?
C160 C161 C162 C167 179.1(12) . . . . ?
C159 C160 C163 C164 -60.7(18) . . . . ?
C161 C160 C163 C164 121.2(16) . . . . ?
C159 C160 C163 C166 179.8(12) . . . . ?
C161 C160 C163 C166 1.8(19) . . . . ?
C159 C160 C163 C165 64.6(17) . . . . ?
C161 C160 C163 C165 -113.5(16) . . . . ?
C157 C162 C167 C169 94.6(14) . . . . ?
C161 C162 C167 C169 -87.9(15) . . . . ?
C201 O20 C168 C173 114.0(13) . . . . ?
Zn6 O20 C168 C173 -89.2(12) . . . . ?
C201 O20 C168 C169 -69.3(15) . . . . ?
Zn6 O20 C168 C169 87.5(13) . . . . ?
C173 C168 C169 C170 -6.9(18) . . . . ?
O20 C168 C169 C170 176.4(11) . . . . ?
C173 C168 C169 C167 168.7(11) . . . . ?
O20 C168 C169 C167 -8.0(19) . . . . ?
C162 C167 C169 C170 81.4(15) . . . . ?
C162 C167 C169 C168 -93.9(14) . . . . ?
C168 C169 C170 C171 3(2) . . . . ?
C167 C169 C170 C171 -172.8(12) . . . . ?
C169 C170 C171 C172 3(2) . . . . ?
C169 C170 C171 C174 -175.8(13) . . . . ?
C170 C171 C172 C173 -5.0(19) . . . . ?
C174 C171 C172 C173 174.0(12) . . . . ?
C171 C172 C173 C168 0.8(19) . . . . ?
C171 C172 C173 C178 173.5(12) . . . . ?
O20 C168 C173 C172 -177.9(11) . . . . ?
C169 C168 C173 C172 5.3(18) . . . . ?
O20 C168 C173 C178 9.6(17) . . . . ?
C169 C168 C173 C178 -167.2(11) . . . . ?
C170 C171 C174 C177 -178.6(15) . . . . ?
C172 C171 C174 C177 3(2) . . . . ?
C170 C171 C174 C176 59.8(18) . . . . ?
C172 C171 C174 C176 -119.1(14) . . . . ?
C170 C171 C174 C175 -59.2(17) . . . . ?
C172 C171 C174 C175 121.9(14) . . . . ?
C172 C173 C178 C180 -79.6(14) . . . . ?
C168 C173 C178 C180 93.0(13) . . . . ?
Zn5 O21 C179 C180 -91.2(10) . . . . ?
Zn6 O21 C179 C180 89.3(11) . . . . ?
Zn5 O21 C179 C184 88.9(10) . . . . ?
Zn6 O21 C179 C184 -90.6(12) . . . . ?
O21 C179 C180 C181 -179.7(9) . . . . ?
C184 C179 C180 C181 0.1(16) . . . . ?
O21 C179 C180 C178 -0.9(15) . . . . ?
C184 C179 C180 C178 179.0(9) . . . . ?
C173 C178 C180 C179 -96.0(12) . . . . ?
C173 C178 C180 C181 82.9(12) . . . . ?
C179 C180 C181 C182 -0.9(16) . . . . ?
C178 C180 C181 C182 -179.8(9) . . . . ?
C180 C181 C182 C183 2.2(15) . . . . ?
C180 C181 C182 C185 -179.6(10) . . . . ?
C181 C182 C183 C184 -2.8(15) . . . . ?
C185 C182 C183 C184 179.0(10) . . . . ?
C180 C179 C184 C183 -0.7(15) . . . . ?
O21 C179 C184 C183 179.1(9) . . . . ?
C180 C179 C184 C189 -176.6(9) . . . . ?
O21 C179 C184 C189 3.3(15) . . . . ?
C182 C183 C184 C179 2.1(15) . . . . ?
C182 C183 C184 C189 178.1(10) . . . . ?
C183 C182 C185 C186 -122.0(12) . . . . ?
C181 C182 C185 C186 59.8(14) . . . . ?
C183 C182 C185 C187 -0.5(16) . . . . ?
C181 C182 C185 C187 -178.7(11) . . . . ?
C183 C182 C185 C188 120.2(12) . . . . ?
C181 C182 C185 C188 -58.0(14) . . . . ?
C179 C184 C189 C191 90.5(12) . . . . ?
C183 C184 C189 C191 -85.4(13) . . . . ?
C204 O22 C190 C191 -79.1(15) . . . . ?
Zn6 O22 C190 C191 90.9(13) . . . . ?
C204 O22 C190 C195 104.5(14) . . . . ?
Zn6 O22 C190 C195 -85.6(13) . . . . ?
O22 C190 C191 C192 175.8(11) . . . . ?
C195 C190 C191 C192 -8(2) . . . . ?
O22 C190 C191 C189 -7(2) . . . . ?
C195 C190 C191 C189 168.9(12) . . . . ?
C184 C189 C191 C190 -93.0(14) . . . . ?
C184 C189 C191 C192 83.8(14) . . . . ?
C190 C191 C192 C193 3.7(19) . . . . ?
C189 C191 C192 C193 -173.2(11) . . . . ?
C191 C192 C193 C194 -1.2(19) . . . . ?
C191 C192 C193 C196 -176.6(11) . . . . ?
C192 C193 C194 C195 3(2) . . . . ?
C196 C193 C194 C195 178.3(13) . . . . ?
C193 C194 C195 C190 -7(2) . . . . ?
C193 C194 C195 C200 170.7(13) . . . . ?
O22 C190 C195 C194 -174.4(12) . . . . ?
C191 C190 C195 C194 9(2) . . . . ?
O22 C190 C195 C200 8(2) . . . . ?
C191 C190 C195 C200 -168.4(12) . . . . ?
C194 C193 C196 C198 -96.3(17) . . . . ?
C192 C193 C196 C198 78.9(16) . . . . ?
C194 C193 C196 C199 26.8(18) . . . . ?
C192 C193 C196 C199 -158.0(13) . . . . ?
C194 C193 C196 C197 141.7(15) . . . . ?
C192 C193 C196 C197 -43.1(17) . . . . ?
C159 C158 C200 C195 89.4(13) . . . . ?
C157 C158 C200 C195 -92.9(14) . . . . ?
C194 C195 C200 C158 -80.7(15) . . . . ?
C190 C195 C200 C158 96.8(15) . . . . ?
C168 O20 C201 C202 -101.7(14) . . . . ?
Zn6 O20 C201 C202 101.3(14) . . . . ?
O20 C201 C202 C203 -169.1(13) . . . . ?
C190 O22 C204 C205 -83.1(17) . . . . ?
Zn6 O22 C204 C205 107.7(13) . . . . ?
O22 C204 C205 C206 -177.7(14) . . . . ?
Zn6 O23 C207 O24 -17(3) . . . . ?
Zn6 O23 C207 C208 162.4(13) . . . . ?
Zn5 O24 C207 O23 -25(2) . . . . ?
Zn5 O24 C207 C208 155.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C52 H52B N6 0.98 2.62 3.55(2) 158.3 . yes
C97 H97B O6 0.99 2.64 3.408(16) 134.5 . yes
C101 H10I O12 0.99 2.62 3.49(2) 147.4 . yes
C152 H15G O24 0.99 2.49 3.310(18) 139.8 . yes
C15X H15R O17 0.99 2.56 3.23(5) 125.2 . yes
C202 H20I O24 0.99 2.54 3.452(18) 153.8 . yes
C219 H21R N5 0.98 2.63 3.60(3) 172.3 . yes
C221 H22D O19 0.98 2.37 3.09(2) 129.9 . yes
C221 H22E N5 0.98 2.66 3.39(3) 131.9 . yes
C223 H22F N9 0.98 2.48 3.46(3) 174.8 . yes

_refine_diff_density_max         2.851
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.134

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_3dot4MeCN
_database_code_depnum_ccdc_archive 'CCDC 2133116'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H125 O10 Zn3, 4(C2 H3 N)'
_chemical_formula_sum            'C104 H137 N4 O10 Zn3'
_chemical_formula_weight         1799.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3700(15)
_cell_length_b                   22.934(3)
_cell_length_c                   18.132(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.849(2)
_cell_angle_gamma                90
_cell_volume                     4923.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6881
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.62

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39466
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             17245
_reflns_number_gt                13412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5099 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.001(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17245
_refine_ls_number_parameters     1247
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.13541(6) 0.82464(3) 0.28185(4) 0.0354(2) Uani 1 1 d . . . . .
O1 O 1.2413(4) 0.76642(19) 0.2356(2) 0.0382(11) Uani 1 1 d . . . . .
O2 O 1.0300(3) 0.75727(18) 0.2762(2) 0.0328(10) Uani 1 1 d . . . . .
O3 O 1.0389(4) 0.86707(19) 0.3545(3) 0.0366(11) Uani 1 1 d . . . . .
O4 O 1.2612(4) 0.8691(2) 0.3338(3) 0.0398(11) Uani 1 1 d . . . . .
C1 C 1.3145(5) 0.7255(3) 0.2846(3) 0.0322(15) Uani 1 1 d . . . . .
C2 C 1.2744(5) 0.6693(3) 0.2891(4) 0.0327(15) Uani 1 1 d . . . . .
C3 C 1.3494(5) 0.6292(3) 0.3318(4) 0.0336(15) Uani 1 1 d . . . . .
H3 H 1.324161 0.590396 0.334815 0.040 Uiso 1 1 calc R U . . .
C4 C 1.4622(5) 0.6434(3) 0.3714(4) 0.0333(15) Uani 1 1 d . . . . .
C5 C 1.4937(5) 0.7014(3) 0.3698(4) 0.0348(15) Uani 1 1 d . . . . .
H5 H 1.566915 0.712822 0.400016 0.042 Uiso 1 1 calc R U . . .
C6 C 1.4225(5) 0.7433(3) 0.3258(3) 0.0332(14) Uani 1 1 d . . . . .
C7 C 1.5442(6) 0.5954(3) 0.4127(4) 0.0408(17) Uani 1 1 d . . . . .
C8 C 1.4958(7) 0.5634(4) 0.4704(5) 0.058(2) Uani 1 1 d . . . . .
H8A H 1.426078 0.543207 0.442479 0.086 Uiso 1 1 calc R U . . .
H8C H 1.479342 0.591577 0.506278 0.086 Uiso 1 1 calc R U . . .
H8B H 1.551013 0.534853 0.499181 0.086 Uiso 1 1 calc R U . . .
C9 C 1.5587(8) 0.5526(4) 0.3515(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 1.610716 0.521480 0.376322 0.093 Uiso 1 1 calc R U . . .
H9B H 1.589339 0.573316 0.314681 0.093 Uiso 1 1 calc R U . . .
H9C H 1.485177 0.535752 0.324201 0.093 Uiso 1 1 calc R U . . .
C10 C 1.6587(7) 0.6203(4) 0.4557(6) 0.076(3) Uani 1 1 d . . . . .
H10D H 1.649330 0.650020 0.492251 0.114 Uiso 1 1 calc R U . . .
H10E H 1.693329 0.638056 0.418881 0.114 Uiso 1 1 calc R U . . .
H10F H 1.707433 0.589022 0.483788 0.114 Uiso 1 1 calc R U . . .
C11 C 1.4592(6) 0.8065(3) 0.3282(4) 0.0401(17) Uani 1 1 d . . . . .
H11A H 1.411979 0.827111 0.282154 0.048 Uiso 1 1 calc R U . . .
H11B H 1.538770 0.808479 0.327383 0.048 Uiso 1 1 calc R U . . .
C12 C 1.3458(6) 0.8643(3) 0.3988(4) 0.0368(17) Uani 1 1 d . . . . .
C13 C 1.4477(5) 0.8361(3) 0.4006(4) 0.0328(15) Uani 1 1 d . . . . .
C14 C 1.5345(5) 0.8330(3) 0.4687(4) 0.0364(15) Uani 1 1 d . . . . .
H14 H 1.601724 0.812988 0.468690 0.044 Uiso 1 1 calc R U . . .
C15 C 1.5279(6) 0.8579(3) 0.5371(4) 0.0373(16) Uani 1 1 d . . . . .
C16 C 1.4284(5) 0.8867(3) 0.5346(4) 0.0347(16) Uani 1 1 d . . . . .
H16 H 1.421812 0.904712 0.580296 0.042 Uiso 1 1 calc R U . . .
C17 C 1.3378(6) 0.8905(3) 0.4681(4) 0.0348(16) Uani 1 1 d . . . . .
C18 C 1.6265(6) 0.8541(3) 0.6124(4) 0.0482(17) Uani 1 1 d D U . . .
C19 C 1.7258(9) 0.8201(7) 0.6027(7) 0.077(4) Uani 0.786(12) 1 d D U P A 1
H19A H 1.754787 0.839147 0.563925 0.115 Uiso 0.786(12) 1 calc R U P A 1
H19B H 1.785360 0.818663 0.651947 0.115 Uiso 0.786(12) 1 calc R U P A 1
H19C H 1.701650 0.780337 0.585870 0.115 Uiso 0.786(12) 1 calc R U P A 1
C20 C 1.6666(10) 0.9161(5) 0.6397(7) 0.069(3) Uani 0.786(12) 1 d D U P A 1
H20A H 1.602890 0.938798 0.646288 0.103 Uiso 0.786(12) 1 calc R U P A 1
H20B H 1.726118 0.914025 0.688939 0.103 Uiso 0.786(12) 1 calc R U P A 1
H20C H 1.696360 0.935084 0.601184 0.103 Uiso 0.786(12) 1 calc R U P A 1
C21 C 1.5832(9) 0.8233(6) 0.6733(5) 0.064(3) Uani 0.786(12) 1 d D U P A 1
H21A H 1.518549 0.844778 0.680471 0.097 Uiso 0.786(12) 1 calc R U P A 1
H21B H 1.559828 0.783516 0.656087 0.097 Uiso 0.786(12) 1 calc R U P A 1
H21C H 1.643537 0.821842 0.722164 0.097 Uiso 0.786(12) 1 calc R U P A 1
C19X C 1.660(4) 0.7898(10) 0.623(3) 0.074(10) Uani 0.214(12) 1 d D U P A 2
H19D H 1.678074 0.775578 0.577301 0.111 Uiso 0.214(12) 1 calc R U P A 2
H19E H 1.725639 0.785424 0.668378 0.111 Uiso 0.214(12) 1 calc R U P A 2
H19F H 1.596474 0.767210 0.630729 0.111 Uiso 0.214(12) 1 calc R U P A 2
C20X C 1.728(3) 0.8908(18) 0.606(2) 0.072(10) Uani 0.214(12) 1 d D U P A 2
H20D H 1.706371 0.931944 0.599495 0.109 Uiso 0.214(12) 1 calc R U P A 2
H20E H 1.790867 0.886205 0.653611 0.109 Uiso 0.214(12) 1 calc R U P A 2
H20F H 1.752040 0.877471 0.562117 0.109 Uiso 0.214(12) 1 calc R U P A 2
C21X C 1.598(3) 0.8747(19) 0.6853(16) 0.067(9) Uani 0.214(12) 1 d D U P A 2
H21D H 1.576862 0.915928 0.679817 0.100 Uiso 0.214(12) 1 calc R U P A 2
H21E H 1.535649 0.851525 0.692411 0.100 Uiso 0.214(12) 1 calc R U P A 2
H21F H 1.664813 0.869740 0.730060 0.100 Uiso 0.214(12) 1 calc R U P A 2
C22 C 1.2288(6) 0.9214(3) 0.4679(4) 0.0387(16) Uani 1 1 d . . . . .
H22A H 1.193272 0.938207 0.416234 0.046 Uiso 1 1 calc R U . . .
H22B H 1.246099 0.953722 0.505662 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0610(5) 0.8513(3) 0.4325(4) 0.0314(15) Uani 1 1 d . . . . .
C24 C 1.1465(5) 0.8787(3) 0.4885(4) 0.0347(16) Uani 1 1 d . . . . .
C25 C 1.1619(5) 0.8640(3) 0.5655(4) 0.0354(16) Uani 1 1 d . . . . .
H25 H 1.219627 0.883014 0.604251 0.042 Uiso 1 1 calc R U . . .
C26 C 1.0953(5) 0.8223(3) 0.5876(4) 0.0376(15) Uani 1 1 d . . . . .
C27 C 1.0133(5) 0.7937(3) 0.5290(4) 0.0359(16) Uani 1 1 d . . . . .
H27 H 0.968189 0.764389 0.542583 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9957(5) 0.8070(3) 0.4513(4) 0.0331(15) Uani 1 1 d . . . . .
C29 C 1.1136(6) 0.8088(3) 0.6737(4) 0.0441(18) Uani 1 1 d . . . . .
C30 C 1.2370(6) 0.7918(4) 0.7108(4) 0.053(2) Uani 1 1 d . . . . .
H30A H 1.249118 0.783976 0.765746 0.080 Uiso 1 1 calc R U . . .
H30B H 1.286201 0.823846 0.704810 0.080 Uiso 1 1 calc R U . . .
H30C H 1.254666 0.756765 0.685651 0.080 Uiso 1 1 calc R U . . .
C31 C 1.0852(7) 0.8642(4) 0.7120(4) 0.054(2) Uani 1 1 d . . . . .
H31A H 1.004893 0.873443 0.690123 0.082 Uiso 1 1 calc R U . . .
H31B H 1.130906 0.896761 0.702780 0.082 Uiso 1 1 calc R U . . .
H31C H 1.101618 0.857744 0.767620 0.082 Uiso 1 1 calc R U . . .
C32 C 1.0379(7) 0.7596(4) 0.6854(4) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.958624 0.771517 0.665534 0.093 Uiso 1 1 calc R U . . .
H32B H 1.055250 0.750816 0.740533 0.093 Uiso 1 1 calc R U . . .
H32C H 1.050881 0.724832 0.657806 0.093 Uiso 1 1 calc R U . . .
C33 C 0.9138(5) 0.7695(3) 0.3908(4) 0.0343(15) Uani 1 1 d . . . . .
H33A H 0.887762 0.791412 0.341775 0.041 Uiso 1 1 calc R U . . .
H33B H 0.846987 0.760089 0.408156 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0295(5) 0.7109(3) 0.3228(3) 0.0303(15) Uani 1 1 d . . . . .
C35 C 0.9719(5) 0.7131(3) 0.3779(3) 0.0309(15) Uani 1 1 d . . . . .
C36 C 0.9728(5) 0.6656(3) 0.4249(4) 0.0348(15) Uani 1 1 d . . . . .
H36 H 0.932965 0.668025 0.462391 0.042 Uiso 1 1 calc R U . . .
C37 C 1.0298(5) 0.6142(3) 0.4193(4) 0.0361(16) Uani 1 1 d . . . . .
C38 C 1.0853(5) 0.6129(3) 0.3629(4) 0.0390(17) Uani 1 1 d . . . . .
H38 H 1.124280 0.578243 0.357228 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0868(5) 0.6592(3) 0.3147(4) 0.0335(15) Uani 1 1 d . . . . .
C40 C 1.0319(6) 0.5608(3) 0.4708(5) 0.0486(19) Uani 1 1 d . . . . .
C41 C 0.9783(8) 0.5736(4) 0.5354(5) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.897821 0.582204 0.512923 0.107 Uiso 1 1 calc R U . . .
H41B H 1.015839 0.607324 0.565286 0.107 Uiso 1 1 calc R U . . .
H41C H 0.986956 0.539585 0.569240 0.107 Uiso 1 1 calc R U . . .
C42 C 0.9659(10) 0.5114(4) 0.4212(6) 0.095(4) Uani 1 1 d . . . . .
H42A H 0.963371 0.477748 0.453986 0.142 Uiso 1 1 calc R U . . .
H42B H 1.003179 0.500222 0.382446 0.142 Uiso 1 1 calc R U . . .
H42C H 0.888780 0.524507 0.395418 0.142 Uiso 1 1 calc R U . . .
C43 C 1.1538(7) 0.5418(4) 0.5099(6) 0.079(3) Uani 1 1 d . . . . .
H43A H 1.153609 0.507294 0.541786 0.118 Uiso 1 1 calc R U . . .
H43B H 1.194676 0.573509 0.542389 0.118 Uiso 1 1 calc R U . . .
H43C H 1.191041 0.532290 0.470493 0.118 Uiso 1 1 calc R U . . .
C44 C 1.1503(5) 0.6537(3) 0.2548(4) 0.0384(16) Uani 1 1 d . . . . .
H44A H 1.115949 0.679936 0.210974 0.046 Uiso 1 1 calc R U . . .
H44B H 1.143983 0.613186 0.235096 0.046 Uiso 1 1 calc R U . . .
C45 C 1.2433(7) 0.7635(4) 0.1568(4) 0.061(2) Uani 1 1 d . . . . .
H45A H 1.315405 0.778796 0.152890 0.091 Uiso 1 1 calc R U . . .
H45B H 1.181162 0.786834 0.124431 0.091 Uiso 1 1 calc R U . . .
H45C H 1.234695 0.722852 0.139369 0.091 Uiso 1 1 calc R U . . .
C46 C 0.9672(6) 0.9170(3) 0.3320(4) 0.0469(18) Uani 1 1 d . . . . .
H46A H 0.950209 0.922873 0.276254 0.070 Uiso 1 1 calc R U . . .
H46B H 1.005637 0.951576 0.359062 0.070 Uiso 1 1 calc R U . . .
H46C H 0.896702 0.910715 0.345252 0.070 Uiso 1 1 calc R U . . .
Zn2 Zn 0.69193(6) 0.74494(3) 0.07678(4) 0.03365(19) Uani 1 1 d . . . . .
O5 O 0.6439(4) 0.69396(19) 0.1656(2) 0.0360(10) Uani 1 1 d . . . . .
O6 O 0.8464(3) 0.71119(18) 0.1176(2) 0.0320(10) Uani 1 1 d . . . . .
O7 O 0.7533(3) 0.77155(18) -0.0246(2) 0.0343(10) Uani 1 1 d . . . . .
O8 O 0.5433(3) 0.7439(2) 0.0122(2) 0.0365(10) Uani 1 1 d . . . . .
C47 C 0.6196(6) 0.6341(3) 0.1541(3) 0.0328(15) Uani 1 1 d . . . . .
C48 C 0.7065(6) 0.5947(3) 0.1822(4) 0.0366(16) Uani 1 1 d . . . . .
C49 C 0.6812(6) 0.5359(3) 0.1728(4) 0.0395(17) Uani 1 1 d . . . . .
H49 H 0.739871 0.508165 0.190977 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5713(6) 0.5164(3) 0.1370(4) 0.0453(19) Uani 1 1 d . . . . .
C51 C 0.4888(6) 0.5575(3) 0.1080(4) 0.0467(19) Uani 1 1 d . . . . .
H51 H 0.414463 0.544776 0.081957 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5107(6) 0.6169(3) 0.1154(4) 0.0368(16) Uani 1 1 d . . . . .
C53 C 0.5430(7) 0.4508(3) 0.1286(5) 0.062(2) Uani 1 1 d D U . . .
C54 C 0.6384(15) 0.4118(7) 0.1604(17) 0.102(7) Uani 0.65(3) 1 d D U P B 1
H54A H 0.679197 0.424368 0.212756 0.153 Uiso 0.65(3) 1 calc R U P B 1
H54B H 0.610647 0.371905 0.162007 0.153 Uiso 0.65(3) 1 calc R U P B 1
H54C H 0.689384 0.412880 0.127969 0.153 Uiso 0.65(3) 1 calc R U P B 1
C55 C 0.459(2) 0.4409(7) 0.1817(9) 0.081(5) Uani 0.65(3) 1 d D U P B 1
H55A H 0.392502 0.466027 0.163237 0.121 Uiso 0.65(3) 1 calc R U P B 1
H55B H 0.435034 0.400019 0.178589 0.121 Uiso 0.65(3) 1 calc R U P B 1
H55C H 0.498675 0.450733 0.235318 0.121 Uiso 0.65(3) 1 calc R U P B 1
C56 C 0.4719(15) 0.4367(12) 0.0478(8) 0.041(4) Uani 0.65(3) 1 d D U P B 1
H56A H 0.410352 0.465131 0.031543 0.062 Uiso 0.65(3) 1 calc R U P B 1
H56B H 0.518867 0.438433 0.012635 0.062 Uiso 0.65(3) 1 calc R U P B 1
H56C H 0.440130 0.397458 0.046673 0.062 Uiso 0.65(3) 1 calc R U P B 1
C54X C 0.647(2) 0.4199(12) 0.109(3) 0.081(8) Uani 0.35(3) 1 d D U P B 2
H54D H 0.716768 0.428377 0.149648 0.122 Uiso 0.35(3) 1 calc R U P B 2
H54E H 0.634612 0.377661 0.105161 0.122 Uiso 0.35(3) 1 calc R U P B 2
H54F H 0.653366 0.434729 0.059576 0.122 Uiso 0.35(3) 1 calc R U P B 2
C55X C 0.538(4) 0.4215(17) 0.2033(14) 0.109(10) Uani 0.35(3) 1 d D U P B 2
H55D H 0.601778 0.434652 0.246007 0.164 Uiso 0.35(3) 1 calc R U P B 2
H55E H 0.466954 0.432142 0.213840 0.164 Uiso 0.35(3) 1 calc R U P B 2
H55F H 0.541346 0.379109 0.198036 0.164 Uiso 0.35(3) 1 calc R U P B 2
C56X C 0.446(3) 0.432(3) 0.0597(17) 0.057(10) Uani 0.35(3) 1 d D U P B 2
H56D H 0.453073 0.452155 0.013378 0.086 Uiso 0.35(3) 1 calc R U P B 2
H56E H 0.448680 0.390113 0.052804 0.086 Uiso 0.35(3) 1 calc R U P B 2
H56F H 0.374288 0.443146 0.068607 0.086 Uiso 0.35(3) 1 calc R U P B 2
C57 C 0.4202(6) 0.6607(3) 0.0744(4) 0.0392(16) Uani 1 1 d . . . . .
H57A H 0.345974 0.648517 0.079505 0.047 Uiso 1 1 calc R U . . .
H57B H 0.438426 0.699625 0.098409 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4800(5) 0.7046(3) -0.0354(4) 0.0304(15) Uani 1 1 d . . . . .
C59 C 0.4145(5) 0.6641(3) -0.0098(4) 0.0334(15) Uani 1 1 d . . . . .
C60 C 0.3469(5) 0.6237(3) -0.0615(4) 0.0375(16) Uani 1 1 d . . . . .
C61 C 0.3409(5) 0.6227(3) -0.1398(4) 0.0378(16) Uani 1 1 d . . . . .
C62 C 0.4059(5) 0.6642(3) -0.1642(4) 0.0341(16) Uani 1 1 d . . . . .
H62 H 0.402979 0.665021 -0.217168 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4745(5) 0.7043(3) -0.1149(4) 0.0327(15) Uani 1 1 d . . . . .
C64 C 0.2711(6) 0.5784(4) -0.1950(4) 0.0515(18) Uani 1 1 d . U . . .
C65 C 0.2057(9) 0.5372(4) -0.1564(5) 0.080(3) Uani 1 1 d . U . . .
H65A H 0.162142 0.509362 -0.194560 0.120 Uiso 1 1 calc R U . . .
H65B H 0.154292 0.560004 -0.135607 0.120 Uiso 1 1 calc R U . . .
H65C H 0.259128 0.515954 -0.114470 0.120 Uiso 1 1 calc R U . . .
C66 C 0.1897(10) 0.6072(5) -0.2603(6) 0.116(4) Uani 1 1 d . U . . .
H66A H 0.154624 0.578019 -0.299483 0.173 Uiso 1 1 calc R U . . .
H66B H 0.228986 0.636268 -0.282706 0.173 Uiso 1 1 calc R U . . .
H66C H 0.131250 0.626394 -0.242354 0.173 Uiso 1 1 calc R U . . .
C67 C 0.3477(10) 0.5411(6) -0.2267(9) 0.138(5) Uani 1 1 d . U . . .
H67A H 0.404342 0.522350 -0.184027 0.206 Uiso 1 1 calc R U . . .
H67B H 0.385589 0.565617 -0.255889 0.206 Uiso 1 1 calc R U . . .
H67C H 0.302851 0.511201 -0.260663 0.206 Uiso 1 1 calc R U . . .
C68 C 0.5453(5) 0.7470(3) -0.1449(4) 0.0357(15) Uani 1 1 d . . . . .
H68A H 0.557463 0.782914 -0.113302 0.043 Uiso 1 1 calc R U . . .
H68B H 0.504878 0.757780 -0.198720 0.043 Uiso 1 1 calc R U . . .
C69 C 0.7553(5) 0.7299(3) -0.0808(4) 0.0312(15) Uani 1 1 d . . . . .
C70 C 0.6592(5) 0.7198(3) -0.1419(4) 0.0323(15) Uani 1 1 d . . . . .
C71 C 0.6671(5) 0.6804(3) -0.1982(4) 0.0351(16) Uani 1 1 d . . . . .
H71 H 0.602296 0.673677 -0.240704 0.042 Uiso 1 1 calc R U . . .
C72 C 0.7667(6) 0.6500(3) -0.1949(4) 0.0363(16) Uani 1 1 d . . . . .
C73 C 0.8583(5) 0.6599(3) -0.1311(4) 0.0353(16) Uani 1 1 d . . . . .
H73 H 0.926153 0.638985 -0.126798 0.042 Uiso 1 1 calc R U . . .
C74 C 0.8561(5) 0.6989(3) -0.0729(4) 0.0331(15) Uani 1 1 d . . . . .
C75 C 0.7722(6) 0.6087(4) -0.2605(4) 0.0478(17) Uani 1 1 d D U . . .
C76 C 0.6842(12) 0.5613(6) -0.2690(11) 0.071(4) Uani 0.694(18) 1 d D U P C 1
H76A H 0.609395 0.579066 -0.278481 0.106 Uiso 0.694(18) 1 calc R U P C 1
H76B H 0.684886 0.536013 -0.312492 0.106 Uiso 0.694(18) 1 calc R U P C 1
H76C H 0.701431 0.538082 -0.221663 0.106 Uiso 0.694(18) 1 calc R U P C 1
C77 C 0.7497(18) 0.6441(7) -0.3352(7) 0.088(5) Uani 0.694(18) 1 d D U P C 1
H77A H 0.807215 0.674531 -0.328822 0.131 Uiso 0.694(18) 1 calc R U P C 1
H77B H 0.752703 0.618163 -0.377546 0.131 Uiso 0.694(18) 1 calc R U P C 1
H77C H 0.674787 0.662073 -0.346941 0.131 Uiso 0.694(18) 1 calc R U P C 1
C78 C 0.8874(10) 0.5800(7) -0.2459(8) 0.061(4) Uani 0.694(18) 1 d D U P C 1
H78A H 0.945414 0.610192 -0.240282 0.091 Uiso 0.694(18) 1 calc R U P C 1
H78B H 0.903842 0.556759 -0.198650 0.091 Uiso 0.694(18) 1 calc R U P C 1
H78C H 0.887297 0.554689 -0.289479 0.091 Uiso 0.694(18) 1 calc R U P C 1
C76X C 0.6530(18) 0.593(2) -0.309(2) 0.080(9) Uani 0.306(18) 1 d D U P C 2
H76D H 0.612044 0.628258 -0.330938 0.121 Uiso 0.306(18) 1 calc R U P C 2
H76E H 0.657194 0.566565 -0.350853 0.121 Uiso 0.306(18) 1 calc R U P C 2
H76F H 0.613116 0.573172 -0.276552 0.121 Uiso 0.306(18) 1 calc R U P C 2
C77X C 0.834(3) 0.6406(13) -0.3103(16) 0.061(7) Uani 0.306(18) 1 d D U P C 2
H77D H 0.792337 0.675879 -0.331963 0.091 Uiso 0.306(18) 1 calc R U P C 2
H77E H 0.910188 0.651362 -0.278541 0.091 Uiso 0.306(18) 1 calc R U P C 2
H77F H 0.840115 0.614973 -0.352216 0.091 Uiso 0.306(18) 1 calc R U P C 2
C78X C 0.835(3) 0.5545(11) -0.2268(16) 0.071(8) Uani 0.306(18) 1 d D U P C 2
H78D H 0.911867 0.564924 -0.195721 0.106 Uiso 0.306(18) 1 calc R U P C 2
H78E H 0.795787 0.534854 -0.194204 0.106 Uiso 0.306(18) 1 calc R U P C 2
H78F H 0.839864 0.528248 -0.268504 0.106 Uiso 0.306(18) 1 calc R U P C 2
C79 C 0.9574(5) 0.7037(3) -0.0012(4) 0.0354(15) Uani 1 1 d . . . . .
H79A H 1.028120 0.701924 -0.016239 0.042 Uiso 1 1 calc R U . . .
H79B H 0.955275 0.741704 0.024318 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8970(5) 0.6593(3) 0.1093(4) 0.0325(15) Uani 1 1 d . . . . .
C81 C 0.9561(5) 0.6547(3) 0.0546(3) 0.0312(15) Uani 1 1 d . . . . .
C82 C 1.0111(6) 0.6023(3) 0.0490(4) 0.0398(17) Uani 1 1 d . . . . .
H82 H 1.050635 0.599245 0.011397 0.048 Uiso 1 1 calc R U . . .
C83 C 1.0105(6) 0.5546(3) 0.0962(4) 0.0409(17) Uani 1 1 d . . . . .
C84 C 0.9485(6) 0.5607(3) 0.1494(4) 0.0390(17) Uani 1 1 d . . . . .
H84 H 0.944547 0.528443 0.181366 0.047 Uiso 1 1 calc R U . . .
C85 C 0.8931(5) 0.6115(3) 0.1572(3) 0.0315(15) Uani 1 1 d . . . . .
C86 C 1.0708(8) 0.4977(4) 0.0918(5) 0.062(2) Uani 1 1 d . U . . .
C87 C 1.1278(7) 0.4972(4) 0.0283(5) 0.064(2) Uani 1 1 d . U . . .
H87A H 1.070250 0.495845 -0.021889 0.096 Uiso 1 1 calc R U . . .
H87B H 1.176553 0.462761 0.034077 0.096 Uiso 1 1 calc R U . . .
H87C H 1.173499 0.532508 0.031614 0.096 Uiso 1 1 calc R U . . .
C88 C 1.1573(12) 0.4868(6) 0.1693(6) 0.129(5) Uani 1 1 d . U . . .
H88A H 1.215172 0.517303 0.179303 0.193 Uiso 1 1 calc R U . . .
H88B H 1.192858 0.448664 0.168546 0.193 Uiso 1 1 calc R U . . .
H88C H 1.119684 0.487242 0.209989 0.193 Uiso 1 1 calc R U . . .
C89 C 0.9852(10) 0.4463(4) 0.0779(7) 0.099(3) Uani 1 1 d . U . . .
H89A H 0.956068 0.442259 0.122496 0.149 Uiso 1 1 calc R U . . .
H89B H 1.023293 0.410084 0.070927 0.149 Uiso 1 1 calc R U . . .
H89C H 0.922512 0.454004 0.031664 0.149 Uiso 1 1 calc R U . . .
C90 C 0.8270(5) 0.6141(3) 0.2158(3) 0.0360(16) Uani 1 1 d . . . . .
H90A H 0.864179 0.588767 0.260118 0.043 Uiso 1 1 calc R U . . .
H90B H 0.828058 0.654507 0.234999 0.043 Uiso 1 1 calc R U . . .
C91 C 0.6348(7) 0.7148(4) 0.2374(4) 0.055(2) Uani 1 1 d . . . . .
H91A H 0.556040 0.712073 0.238155 0.082 Uiso 1 1 calc R U . . .
H91B H 0.659401 0.755604 0.244320 0.082 Uiso 1 1 calc R U . . .
H91C H 0.682637 0.691208 0.279336 0.082 Uiso 1 1 calc R U . . .
C92 C 0.7874(6) 0.8287(3) -0.0429(4) 0.0473(18) Uani 1 1 d . . . . .
H92A H 0.733875 0.842741 -0.090753 0.071 Uiso 1 1 calc R U . . .
H92B H 0.863138 0.826475 -0.049598 0.071 Uiso 1 1 calc R U . . .
H92C H 0.788315 0.855750 -0.000895 0.071 Uiso 1 1 calc R U . . .
O9 O 1.0271(4) 0.8392(2) 0.1800(3) 0.0470(13) Uani 1 1 d . . . . .
C93 C 1.0240(7) 0.8870(3) 0.1316(5) 0.057(2) Uani 1 1 d . . . . .
H93A H 0.956417 0.910773 0.129547 0.068 Uiso 1 1 calc R U . . .
H93B H 1.016370 0.872609 0.078812 0.068 Uiso 1 1 calc R U . . .
C94 C 1.1252(9) 0.9242(5) 0.1566(6) 0.093(4) Uani 1 1 d . . . . .
H94A H 1.119561 0.955958 0.119522 0.139 Uiso 1 1 calc R U . . .
H94B H 1.192659 0.900831 0.159475 0.139 Uiso 1 1 calc R U . . .
H94C H 1.130806 0.940567 0.207518 0.139 Uiso 1 1 calc R U . . .
Zn3 Zn 0.91561(7) 0.78024(3) 0.17943(4) 0.03458(19) Uani 1 1 d . . . . .
O10 O 0.7616(4) 0.8076(2) 0.1483(3) 0.0438(12) Uani 1 1 d . . . . .
C95 C 0.7165(7) 0.8631(3) 0.1542(5) 0.056(2) Uani 1 1 d . . . . .
H95A H 0.734700 0.889309 0.116164 0.068 Uiso 1 1 calc R U . . .
H95B H 0.753591 0.878982 0.206184 0.068 Uiso 1 1 calc R U . . .
C96 C 0.5931(7) 0.8635(4) 0.1414(5) 0.068(3) Uani 1 1 d . . . . .
H96A H 0.555896 0.843473 0.092959 0.103 Uiso 1 1 calc R U . . .
H96B H 0.566266 0.903848 0.138742 0.103 Uiso 1 1 calc R U . . .
H96C H 0.575148 0.843363 0.184126 0.103 Uiso 1 1 calc R U . . .
N1 N 1.4030(8) 0.6704(5) 0.6193(5) 0.100(3) Uani 1 1 d D U . . .
C97 C 1.3561(7) 0.6951(4) 0.5664(4) 0.055(2) Uani 1 1 d D U . . .
C98 C 1.2941(7) 0.7270(3) 0.4977(4) 0.0517(19) Uani 1 1 d D U . . .
H98A H 1.259339 0.699275 0.456495 0.078 Uiso 1 1 calc R U . . .
H98B H 1.346085 0.752469 0.481063 0.078 Uiso 1 1 calc R U . . .
H98C H 1.235058 0.750568 0.509395 0.078 Uiso 1 1 calc R U . . .
N2 N 0.6697(19) 0.4667(6) -0.0634(17) 0.093(7) Uani 0.64(4) 1 d D U P D 1
C99 C 0.665(2) 0.5147(6) -0.0514(13) 0.053(4) Uani 0.64(4) 1 d D U P D 1
C100 C 0.6664(7) 0.5766(3) -0.0359(5) 0.057(2) Uani 1 1 d D U . . .
H10G H 0.604268 0.595519 -0.074728 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10H H 0.738433 0.593274 -0.037814 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10I H 0.657112 0.582989 0.015397 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10J H 0.672104 0.610164 -0.068000 0.085 Uiso 0.36(4) 1 calc R U P D 2
H10K H 0.735146 0.573828 0.007579 0.085 Uiso 0.36(4) 1 calc R U P D 2
H10L H 0.600867 0.581578 -0.016368 0.085 Uiso 0.36(4) 1 calc R U P D 2
N2X N 0.625(4) 0.4815(15) -0.113(3) 0.109(11) Uani 0.36(4) 1 d D U P D 2
C99X C 0.653(4) 0.5235(12) -0.082(2) 0.065(8) Uani 0.36(4) 1 d D U P D 2
N3 N 0.9152(17) 0.3056(10) 0.0795(15) 0.147(8) Uani 0.74(3) 1 d D U P E 1
C101 C 0.8182(16) 0.3079(8) 0.0508(12) 0.104(6) Uani 0.74(3) 1 d D U P E 1
C102 C 0.6976(16) 0.3186(9) 0.0159(13) 0.115(6) Uani 0.74(3) 1 d D U P E 1
H10A H 0.685404 0.335201 -0.035676 0.172 Uiso 0.74(3) 1 calc R U P E 1
H10B H 0.670308 0.345910 0.047995 0.172 Uiso 0.74(3) 1 calc R U P E 1
H10C H 0.656195 0.281700 0.011904 0.172 Uiso 0.74(3) 1 calc R U P E 1
N3X N 0.875(3) 0.281(3) 0.089(3) 0.109(12) Uani 0.26(3) 1 d D U P E 2
C10X C 0.779(4) 0.268(2) 0.060(3) 0.101(10) Uani 0.26(3) 1 d D U P E 2
C11X C 0.686(5) 0.291(3) -0.005(4) 0.136(16) Uani 0.26(3) 1 d D U P E 2
H11C H 0.688771 0.273518 -0.053073 0.204 Uiso 0.26(3) 1 calc R U P E 2
H11D H 0.693427 0.333853 -0.007917 0.204 Uiso 0.26(3) 1 calc R U P E 2
H11E H 0.613201 0.282273 0.004320 0.204 Uiso 0.26(3) 1 calc R U P E 2
N4 N 0.7096(7) 0.8969(4) 0.3623(6) 0.088(3) Uani 1 1 d D U . . .
C103 C 0.6441(7) 0.9284(4) 0.3689(6) 0.064(2) Uani 1 1 d D U . . .
C104 C 0.5604(9) 0.9690(4) 0.3807(7) 0.093(4) Uani 1 1 d D U . . .
H10M H 0.499781 0.973773 0.332441 0.140 Uiso 1 1 calc R U . . .
H10N H 0.596257 1.006852 0.397031 0.140 Uiso 1 1 calc R U . . .
H10O H 0.528904 0.953854 0.420623 0.140 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.870(5) . ?
Zn1 O9 1.970(5) . ?
Zn1 O2 2.005(4) . ?
Zn1 O1 2.200(4) . ?
Zn1 O3 2.241(4) . ?
O1 C1 1.423(7) . ?
O1 C45 1.438(8) . ?
O2 C34 1.360(7) . ?
O2 Zn3 1.979(4) . ?
O3 C23 1.407(8) . ?
O3 C46 1.433(8) . ?
O4 C12 1.335(8) . ?
C1 C6 1.390(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.373(9) . ?
C2 C44 1.522(9) . ?
C3 C4 1.410(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(9) . ?
C4 C7 1.537(9) . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.516(9) . ?
C7 C10 1.516(11) . ?
C7 C9 1.531(10) . ?
C7 C8 1.535(10) . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 C13 1.520(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.409(9) . ?
C12 C17 1.420(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(9) . ?
C15 C18 1.548(10) . ?
C16 C17 1.391(9) . ?
C16 H16 0.9500 . ?
C17 C22 1.523(9) . ?
C18 C19 1.507(11) . ?
C18 C19X 1.53(2) . ?
C18 C21 1.532(12) . ?
C18 C21X 1.53(2) . ?
C18 C20 1.540(13) . ?
C18 C20X 1.54(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.534(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(9) . ?
C23 C28 1.402(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.394(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(9) . ?
C26 C29 1.543(9) . ?
C27 C28 1.395(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(9) . ?
C29 C32 1.520(11) . ?
C29 C30 1.529(10) . ?
C29 C31 1.537(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.531(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.385(9) . ?
C34 C39 1.412(9) . ?
C35 C36 1.382(9) . ?
C36 C37 1.392(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(10) . ?
C37 C40 1.534(10) . ?
C38 C39 1.379(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(9) . ?
C40 C42 1.528(12) . ?
C40 C43 1.532(11) . ?
C40 C41 1.533(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Zn2 O8 1.872(4) . ?
Zn2 O10 1.961(4) . ?
Zn2 O6 1.995(4) . ?
Zn2 O5 2.206(4) . ?
Zn2 O7 2.267(4) . ?
O5 C47 1.407(8) . ?
O5 C91 1.423(8) . ?
O6 C80 1.373(8) . ?
O6 Zn3 1.985(4) . ?
O7 C69 1.402(7) . ?
O7 C92 1.445(8) . ?
O8 C58 1.333(8) . ?
C47 C48 1.383(9) . ?
C47 C52 1.384(9) . ?
C48 C49 1.383(9) . ?
C48 C90 1.505(9) . ?
C49 C50 1.399(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(10) . ?
C50 C53 1.544(10) . ?
C51 C52 1.388(10) . ?
C51 H51 0.9500 . ?
C52 C57 1.527(9) . ?
C53 C54 1.459(14) . ?
C53 C56 1.509(14) . ?
C53 C56X 1.52(2) . ?
C53 C55X 1.53(2) . ?
C53 C54X 1.60(2) . ?
C53 C55 1.625(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C57 C59 1.508(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.398(9) . ?
C58 C63 1.424(9) . ?
C59 C60 1.408(9) . ?
C60 C61 1.401(9) . ?
C61 C62 1.398(10) . ?
C61 C64 1.509(10) . ?
C62 C63 1.388(9) . ?
C62 H62 0.9500 . ?
C63 C68 1.516(9) . ?
C64 C66 1.471(12) . ?
C64 C67 1.507(13) . ?
C64 C65 1.537(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.526(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.389(9) . ?
C69 C74 1.406(9) . ?
C70 C71 1.389(9) . ?
C71 C72 1.401(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(9) . ?
C72 C75 1.538(10) . ?
C73 C74 1.389(9) . ?
C73 H73 0.9500 . ?
C74 C79 1.527(8) . ?
C75 C78X 1.502(19) . ?
C75 C76 1.515(13) . ?
C75 C78 1.522(12) . ?
C75 C76X 1.527(18) . ?
C75 C77X 1.53(2) . ?
C75 C77 1.533(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77X H77D 0.9800 . ?
C77X H77E 0.9800 . ?
C77X H77F 0.9800 . ?
C78X H78D 0.9800 . ?
C78X H78E 0.9800 . ?
C78X H78F 0.9800 . ?
C79 C81 1.514(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.397(9) . ?
C80 C85 1.409(9) . ?
C81 C82 1.399(9) . ?
C82 C83 1.391(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.401(10) . ?
C83 C86 1.516(10) . ?
C84 C85 1.380(9) . ?
C84 H84 0.9500 . ?
C85 C90 1.516(9) . ?
C86 C87 1.515(12) . ?
C86 C88 1.520(12) . ?
C86 C89 1.557(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O9 C93 1.398(8) . ?
O9 Zn3 1.929(5) . ?
C93 C94 1.475(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Zn3 O10 1.928(5) . ?
O10 C95 1.406(9) . ?
C95 C96 1.476(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.120(9) . ?
C97 C98 1.455(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N2 C99 1.126(14) . ?
C99 C100 1.447(14) . ?
C100 C99X 1.457(19) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
N2X C99X 1.124(19) . ?
N3 C101 1.162(17) . ?
C101 C102 1.462(17) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N3X C10X 1.18(2) . ?
C10X C11X 1.48(2) . ?
C11X H11C 0.9800 . ?
C11X H11D 0.9800 . ?
C11X H11E 0.9800 . ?
N4 C103 1.118(10) . ?
C103 C104 1.454(11) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O9 128.3(2) . . ?
O4 Zn1 O2 151.59(18) . . ?
O9 Zn1 O2 80.03(18) . . ?
O4 Zn1 O1 91.30(19) . . ?
O9 Zn1 O1 93.69(18) . . ?
O2 Zn1 O1 87.88(17) . . ?
O4 Zn1 O3 88.52(18) . . ?
O9 Zn1 O3 98.26(19) . . ?
O2 Zn1 O3 85.14(17) . . ?
O1 Zn1 O3 164.90(16) . . ?
C1 O1 C45 113.5(5) . . ?
C1 O1 Zn1 120.3(3) . . ?
C45 O1 Zn1 126.2(4) . . ?
C34 O2 Zn3 128.9(4) . . ?
C34 O2 Zn1 133.7(4) . . ?
Zn3 O2 Zn1 97.33(18) . . ?
C23 O3 C46 114.5(5) . . ?
C23 O3 Zn1 119.9(3) . . ?
C46 O3 Zn1 124.8(4) . . ?
C12 O4 Zn1 136.4(4) . . ?
C6 C1 C2 122.9(6) . . ?
C6 C1 O1 118.7(6) . . ?
C2 C1 O1 118.3(6) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 C44 120.6(6) . . ?
C1 C2 C44 121.8(6) . . ?
C2 C3 C4 122.6(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C7 123.1(6) . . ?
C3 C4 C7 120.0(6) . . ?
C4 C5 C6 122.7(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 117.2(6) . . ?
C5 C6 C11 120.7(6) . . ?
C1 C6 C11 121.9(6) . . ?
C10 C7 C9 109.1(7) . . ?
C10 C7 C8 108.7(7) . . ?
C9 C7 C8 109.7(6) . . ?
C10 C7 C4 111.6(6) . . ?
C9 C7 C4 107.7(6) . . ?
C8 C7 C4 110.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C6 C11 C13 110.5(5) . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
C13 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C13 121.7(6) . . ?
O4 C12 C17 120.5(6) . . ?
C13 C12 C17 117.7(6) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 C11 120.4(6) . . ?
C12 C13 C11 119.5(6) . . ?
C13 C14 C15 123.0(6) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 116.6(6) . . ?
C16 C15 C18 121.4(6) . . ?
C14 C15 C18 121.9(6) . . ?
C15 C16 C17 122.8(6) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 119.7(6) . . ?
C16 C17 C22 121.4(6) . . ?
C12 C17 C22 118.9(6) . . ?
C19 C18 C21 108.2(9) . . ?
C19X C18 C21X 108(2) . . ?
C19 C18 C20 108.6(8) . . ?
C21 C18 C20 110.0(8) . . ?
C19X C18 C20X 110(2) . . ?
C21X C18 C20X 106.7(19) . . ?
C19 C18 C15 112.7(7) . . ?
C19X C18 C15 106.3(16) . . ?
C21 C18 C15 108.1(6) . . ?
C21X C18 C15 115.1(15) . . ?
C20 C18 C15 109.2(7) . . ?
C20X C18 C15 110.9(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 110.6(5) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 121.5(6) . . ?
C24 C23 O3 120.3(6) . . ?
C28 C23 O3 118.2(6) . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 C22 122.0(6) . . ?
C25 C24 C22 119.4(6) . . ?
C26 C25 C24 122.2(6) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.5(6) . . ?
C25 C26 C29 120.1(6) . . ?
C27 C26 C29 122.4(6) . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 118.2(6) . . ?
C27 C28 C33 118.7(6) . . ?
C23 C28 C33 122.9(6) . . ?
C32 C29 C30 109.1(6) . . ?
C32 C29 C31 108.6(6) . . ?
C30 C29 C31 110.0(6) . . ?
C32 C29 C26 112.0(6) . . ?
C30 C29 C26 109.3(6) . . ?
C31 C29 C26 107.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.1(5) . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33B 109.6 . . ?
C35 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 C35 121.1(6) . . ?
O2 C34 C39 120.0(6) . . ?
C35 C34 C39 118.9(6) . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 C33 119.5(6) . . ?
C34 C35 C33 120.2(6) . . ?
C35 C36 C37 122.4(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 116.2(6) . . ?
C38 C37 C40 120.4(6) . . ?
C36 C37 C40 123.4(6) . . ?
C39 C38 C37 123.4(7) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C34 118.8(6) . . ?
C38 C39 C44 119.6(6) . . ?
C34 C39 C44 121.6(6) . . ?
C42 C40 C43 110.3(8) . . ?
C42 C40 C41 108.4(7) . . ?
C43 C40 C41 106.7(7) . . ?
C42 C40 C37 108.8(7) . . ?
C43 C40 C37 110.5(6) . . ?
C41 C40 C37 112.2(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.0(5) . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 Zn2 O10 125.9(2) . . ?
O8 Zn2 O6 152.73(19) . . ?
O10 Zn2 O6 81.30(17) . . ?
O8 Zn2 O5 91.55(18) . . ?
O10 Zn2 O5 93.74(18) . . ?
O6 Zn2 O5 87.44(17) . . ?
O8 Zn2 O7 89.69(17) . . ?
O10 Zn2 O7 98.80(18) . . ?
O6 Zn2 O7 83.99(16) . . ?
O5 Zn2 O7 163.54(15) . . ?
C47 O5 C91 113.2(5) . . ?
C47 O5 Zn2 120.0(3) . . ?
C91 O5 Zn2 126.8(4) . . ?
C80 O6 Zn3 128.2(4) . . ?
C80 O6 Zn2 135.5(4) . . ?
Zn3 O6 Zn2 96.30(18) . . ?
C69 O7 C92 112.6(5) . . ?
C69 O7 Zn2 119.1(3) . . ?
C92 O7 Zn2 128.3(4) . . ?
C58 O8 Zn2 134.3(4) . . ?
C48 C47 C52 122.6(6) . . ?
C48 C47 O5 118.2(6) . . ?
C52 C47 O5 119.2(6) . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 C90 119.9(6) . . ?
C47 C48 C90 122.0(6) . . ?
C48 C49 C50 121.5(7) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 118.1(6) . . ?
C51 C50 C53 120.5(6) . . ?
C49 C50 C53 121.3(7) . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 117.5(6) . . ?
C47 C52 C57 121.9(6) . . ?
C51 C52 C57 120.3(6) . . ?
C54 C53 C56 115.5(14) . . ?
C56X C53 C55X 112(2) . . ?
C54 C53 C50 115.1(9) . . ?
C56 C53 C50 110.9(12) . . ?
C56X C53 C50 117(2) . . ?
C55X C53 C50 113.9(16) . . ?
C56X C53 C54X 101(2) . . ?
C55X C53 C54X 104.4(17) . . ?
C50 C53 C54X 106.3(12) . . ?
C54 C53 C55 105.2(12) . . ?
C56 C53 C55 104.6(10) . . ?
C50 C53 C55 104.0(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54X H54D 109.5 . . ?
C53 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C53 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C53 C55X H55D 109.5 . . ?
C53 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C53 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C53 C56X H56D 109.5 . . ?
C53 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C53 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
C59 C57 C52 109.8(5) . . ?
C59 C57 H57A 109.7 . . ?
C52 C57 H57A 109.7 . . ?
C59 C57 H57B 109.7 . . ?
C52 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O8 C58 C59 121.6(6) . . ?
O8 C58 C63 120.3(6) . . ?
C59 C58 C63 118.1(6) . . ?
C58 C59 C60 120.4(6) . . ?
C58 C59 C57 120.5(6) . . ?
C60 C59 C57 119.0(6) . . ?
C61 C60 C59 122.2(6) . . ?
C62 C61 C60 116.3(6) . . ?
C62 C61 C64 121.3(6) . . ?
C60 C61 C64 122.3(6) . . ?
C63 C62 C61 123.2(6) . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C62 C63 C58 119.8(6) . . ?
C62 C63 C68 120.3(6) . . ?
C58 C63 C68 119.8(6) . . ?
C66 C64 C67 107.9(10) . . ?
C66 C64 C61 111.0(7) . . ?
C67 C64 C61 109.4(7) . . ?
C66 C64 C65 108.3(7) . . ?
C67 C64 C65 107.3(9) . . ?
C61 C64 C65 112.8(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 C70 110.3(5) . . ?
C63 C68 H68A 109.6 . . ?
C70 C68 H68A 109.6 . . ?
C63 C68 H68B 109.6 . . ?
C70 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 O7 120.1(5) . . ?
C70 C69 C74 121.8(6) . . ?
O7 C69 C74 118.1(5) . . ?
C71 C70 C69 117.9(6) . . ?
C71 C70 C68 120.0(6) . . ?
C69 C70 C68 121.9(6) . . ?
C70 C71 C72 122.7(6) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C73 C72 C71 116.8(6) . . ?
C73 C72 C75 122.6(6) . . ?
C71 C72 C75 120.6(6) . . ?
C72 C73 C74 123.3(6) . . ?
C72 C73 H73 118.4 . . ?
C74 C73 H73 118.4 . . ?
C73 C74 C69 117.4(6) . . ?
C73 C74 C79 120.1(6) . . ?
C69 C74 C79 122.4(6) . . ?
C76 C75 C78 108.5(9) . . ?
C78X C75 C76X 110(2) . . ?
C78X C75 C77X 110.2(17) . . ?
C76X C75 C77X 109.9(17) . . ?
C76 C75 C77 110.4(10) . . ?
C78 C75 C77 107.7(9) . . ?
C78X C75 C72 109.3(12) . . ?
C76 C75 C72 109.3(7) . . ?
C78 C75 C72 112.4(7) . . ?
C76X C75 C72 110.0(14) . . ?
C77X C75 C72 107.7(13) . . ?
C77 C75 C72 108.6(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C76X H76D 109.5 . . ?
C75 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C75 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C75 C77X H77D 109.5 . . ?
C75 C77X H77E 109.5 . . ?
H77D C77X H77E 109.5 . . ?
C75 C77X H77F 109.5 . . ?
H77D C77X H77F 109.5 . . ?
H77E C77X H77F 109.5 . . ?
C75 C78X H78D 109.5 . . ?
C75 C78X H78E 109.5 . . ?
H78D C78X H78E 109.5 . . ?
C75 C78X H78F 109.5 . . ?
H78D C78X H78F 109.5 . . ?
H78E C78X H78F 109.5 . . ?
C81 C79 C74 110.5(5) . . ?
C81 C79 H79A 109.6 . . ?
C74 C79 H79A 109.6 . . ?
C81 C79 H79B 109.6 . . ?
C74 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O6 C80 C81 119.5(6) . . ?
O6 C80 C85 120.6(6) . . ?
C81 C80 C85 119.9(6) . . ?
C80 C81 C82 118.8(6) . . ?
C80 C81 C79 121.8(6) . . ?
C82 C81 C79 119.3(6) . . ?
C83 C82 C81 122.8(6) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C82 C83 C84 116.5(6) . . ?
C82 C83 C86 123.7(7) . . ?
C84 C83 C86 119.8(6) . . ?
C85 C84 C83 122.9(6) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C84 C85 C80 119.1(6) . . ?
C84 C85 C90 119.3(6) . . ?
C80 C85 C90 121.6(6) . . ?
C87 C86 C83 113.1(7) . . ?
C87 C86 C88 110.1(9) . . ?
C83 C86 C88 108.6(7) . . ?
C87 C86 C89 108.4(7) . . ?
C83 C86 C89 109.8(7) . . ?
C88 C86 C89 106.7(9) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C48 C90 C85 112.1(5) . . ?
C48 C90 H90A 109.2 . . ?
C85 C90 H90A 109.2 . . ?
C48 C90 H90B 109.2 . . ?
C85 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O5 C91 H91A 109.5 . . ?
O5 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O5 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O7 C92 H92A 109.5 . . ?
O7 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O7 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O9 Zn3 131.0(4) . . ?
C93 O9 Zn1 127.5(4) . . ?
Zn3 O9 Zn1 100.2(2) . . ?
O9 C93 C94 113.2(7) . . ?
O9 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
O9 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 Zn3 O9 114.7(2) . . ?
O10 Zn3 O2 137.5(2) . . ?
O9 Zn3 O2 81.68(18) . . ?
O10 Zn3 O6 82.35(18) . . ?
O9 Zn3 O6 138.8(2) . . ?
O2 Zn3 O6 111.62(17) . . ?
O10 Zn3 Zn2 40.73(13) . . ?
O9 Zn3 Zn2 136.93(14) . . ?
O2 Zn3 Zn2 141.35(13) . . ?
O6 Zn3 Zn2 41.97(12) . . ?
C95 O10 Zn3 130.8(4) . . ?
C95 O10 Zn2 127.3(4) . . ?
Zn3 O10 Zn2 99.4(2) . . ?
O10 C95 C96 114.2(7) . . ?
O10 C95 H95A 108.7 . . ?
C96 C95 H95A 108.7 . . ?
O10 C95 H95B 108.7 . . ?
C96 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C97 C98 179.5(11) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C99 C100 177(2) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C99X C100 H10J 109.5 . . ?
C99X C100 H10K 109.5 . . ?
H10J C100 H10K 109.5 . . ?
C99X C100 H10L 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
N2X C99X C100 167(5) . . ?
N3 C101 C102 173(2) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N3X C10X C11X 136(4) . . ?
C10X C11X H11C 109.5 . . ?
C10X C11X H11D 109.5 . . ?
H11C C11X H11D 109.5 . . ?
C10X C11X H11E 109.5 . . ?
H11C C11X H11E 109.5 . . ?
H11D C11X H11E 109.5 . . ?
N4 C103 C104 177.8(12) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 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
O9 Zn1 O4 C12 -174.7(6) . . . . ?
O2 Zn1 O4 C12 9.0(9) . . . . ?
O1 Zn1 O4 C12 -79.0(6) . . . . ?
O3 Zn1 O4 C12 85.9(6) . . . . ?
C45 O1 C1 C6 94.7(7) . . . . ?
Zn1 O1 C1 C6 -87.0(6) . . . . ?
C45 O1 C1 C2 -85.3(7) . . . . ?
Zn1 O1 C1 C2 93.0(6) . . . . ?
C6 C1 C2 C3 -5.1(9) . . . . ?
O1 C1 C2 C3 174.9(5) . . . . ?
C6 C1 C2 C44 169.1(6) . . . . ?
O1 C1 C2 C44 -10.9(9) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C44 C2 C3 C4 -173.2(6) . . . . ?
C2 C3 C4 C5 4.1(9) . . . . ?
C2 C3 C4 C7 -175.1(6) . . . . ?
C3 C4 C5 C6 -6.0(9) . . . . ?
C7 C4 C5 C6 173.2(6) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C4 C5 C6 C11 177.8(6) . . . . ?
C2 C1 C6 C5 3.4(9) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C11 -171.9(6) . . . . ?
O1 C1 C6 C11 8.1(9) . . . . ?
C5 C4 C7 C10 4.4(10) . . . . ?
C3 C4 C7 C10 -176.4(7) . . . . ?
C5 C4 C7 C9 -115.2(7) . . . . ?
C3 C4 C7 C9 63.9(8) . . . . ?
C5 C4 C7 C8 125.2(7) . . . . ?
C3 C4 C7 C8 -55.7(8) . . . . ?
C5 C6 C11 C13 -78.3(7) . . . . ?
C1 C6 C11 C13 96.8(7) . . . . ?
Zn1 O4 C12 C13 88.8(8) . . . . ?
Zn1 O4 C12 C17 -94.6(7) . . . . ?
O4 C12 C13 C14 178.6(6) . . . . ?
C17 C12 C13 C14 1.9(9) . . . . ?
O4 C12 C13 C11 -4.4(9) . . . . ?
C17 C12 C13 C11 178.9(6) . . . . ?
C6 C11 C13 C14 86.4(7) . . . . ?
C6 C11 C13 C12 -90.6(7) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C11 C13 C14 C15 -178.4(6) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C13 C14 C15 C18 -179.7(6) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C18 C15 C16 C17 -179.4(6) . . . . ?
C15 C16 C17 C12 -0.4(10) . . . . ?
C15 C16 C17 C22 178.7(6) . . . . ?
O4 C12 C17 C16 -177.8(6) . . . . ?
C13 C12 C17 C16 -1.0(9) . . . . ?
O4 C12 C17 C22 3.1(9) . . . . ?
C13 C12 C17 C22 179.9(6) . . . . ?
C16 C15 C18 C19 179.1(9) . . . . ?
C14 C15 C18 C19 -1.2(12) . . . . ?
C16 C15 C18 C19X 129(2) . . . . ?
C14 C15 C18 C19X -51(2) . . . . ?
C16 C15 C18 C21 59.6(9) . . . . ?
C14 C15 C18 C21 -120.7(8) . . . . ?
C16 C15 C18 C21X 10(2) . . . . ?
C14 C15 C18 C21X -170.1(19) . . . . ?
C16 C15 C18 C20 -60.1(9) . . . . ?
C14 C15 C18 C20 119.6(8) . . . . ?
C16 C15 C18 C20X -111.0(19) . . . . ?
C14 C15 C18 C20X 69(2) . . . . ?
C16 C17 C22 C24 -89.3(7) . . . . ?
C12 C17 C22 C24 89.7(7) . . . . ?
C46 O3 C23 C24 -83.8(7) . . . . ?
Zn1 O3 C23 C24 86.4(6) . . . . ?
C46 O3 C23 C28 97.2(7) . . . . ?
Zn1 O3 C23 C28 -92.7(6) . . . . ?
C28 C23 C24 C25 -4.2(9) . . . . ?
O3 C23 C24 C25 176.7(5) . . . . ?
C28 C23 C24 C22 171.6(5) . . . . ?
O3 C23 C24 C22 -7.4(9) . . . . ?
C17 C22 C24 C23 -96.6(7) . . . . ?
C17 C22 C24 C25 79.3(7) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C22 C24 C25 C26 -175.1(6) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C24 C25 C26 C29 -178.3(6) . . . . ?
C25 C26 C27 C28 -1.6(9) . . . . ?
C29 C26 C27 C28 178.6(6) . . . . ?
C26 C27 C28 C23 -1.6(9) . . . . ?
C26 C27 C28 C33 173.5(6) . . . . ?
C24 C23 C28 C27 4.6(9) . . . . ?
O3 C23 C28 C27 -176.4(5) . . . . ?
C24 C23 C28 C33 -170.3(6) . . . . ?
O3 C23 C28 C33 8.8(8) . . . . ?
C25 C26 C29 C32 -176.5(6) . . . . ?
C27 C26 C29 C32 3.3(9) . . . . ?
C25 C26 C29 C30 -55.5(8) . . . . ?
C27 C26 C29 C30 124.3(7) . . . . ?
C25 C26 C29 C31 64.1(8) . . . . ?
C27 C26 C29 C31 -116.2(7) . . . . ?
C27 C28 C33 C35 -80.4(7) . . . . ?
C23 C28 C33 C35 94.4(7) . . . . ?
Zn3 O2 C34 C35 -83.1(7) . . . . ?
Zn1 O2 C34 C35 93.8(7) . . . . ?
Zn3 O2 C34 C39 95.9(6) . . . . ?
Zn1 O2 C34 C39 -87.2(7) . . . . ?
O2 C34 C35 C36 -179.8(5) . . . . ?
C39 C34 C35 C36 1.2(9) . . . . ?
O2 C34 C35 C33 -4.0(8) . . . . ?
C39 C34 C35 C33 177.0(5) . . . . ?
C28 C33 C35 C36 86.3(7) . . . . ?
C28 C33 C35 C34 -89.6(7) . . . . ?
C34 C35 C36 C37 -0.2(9) . . . . ?
C33 C35 C36 C37 -176.0(5) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C35 C36 C37 C40 -179.9(6) . . . . ?
C36 C37 C38 C39 0.8(9) . . . . ?
C40 C37 C38 C39 180.0(6) . . . . ?
C37 C38 C39 C34 0.2(9) . . . . ?
C37 C38 C39 C44 179.8(6) . . . . ?
O2 C34 C39 C38 179.8(5) . . . . ?
C35 C34 C39 C38 -1.2(9) . . . . ?
O2 C34 C39 C44 0.2(9) . . . . ?
C35 C34 C39 C44 179.3(5) . . . . ?
C38 C37 C40 C42 -67.0(9) . . . . ?
C36 C37 C40 C42 112.1(8) . . . . ?
C38 C37 C40 C43 54.2(9) . . . . ?
C36 C37 C40 C43 -126.7(8) . . . . ?
C38 C37 C40 C41 173.0(6) . . . . ?
C36 C37 C40 C41 -7.8(9) . . . . ?
C38 C39 C44 C2 -85.9(7) . . . . ?
C34 C39 C44 C2 93.6(7) . . . . ?
C3 C2 C44 C39 81.0(7) . . . . ?
C1 C2 C44 C39 -93.1(7) . . . . ?
O10 Zn2 O8 C58 -174.7(5) . . . . ?
O6 Zn2 O8 C58 8.5(8) . . . . ?
O5 Zn2 O8 C58 -78.9(6) . . . . ?
O7 Zn2 O8 C58 84.7(6) . . . . ?
C91 O5 C47 C48 -86.9(7) . . . . ?
Zn2 O5 C47 C48 92.5(6) . . . . ?
C91 O5 C47 C52 93.2(7) . . . . ?
Zn2 O5 C47 C52 -87.4(6) . . . . ?
C52 C47 C48 C49 -2.0(10) . . . . ?
O5 C47 C48 C49 178.1(6) . . . . ?
C52 C47 C48 C90 172.6(6) . . . . ?
O5 C47 C48 C90 -7.3(9) . . . . ?
C47 C48 C49 C50 -0.9(10) . . . . ?
C90 C48 C49 C50 -175.6(6) . . . . ?
C48 C49 C50 C51 2.9(11) . . . . ?
C48 C49 C50 C53 -178.4(7) . . . . ?
C49 C50 C51 C52 -2.2(11) . . . . ?
C53 C50 C51 C52 179.1(7) . . . . ?
C48 C47 C52 C51 2.7(10) . . . . ?
O5 C47 C52 C51 -177.4(6) . . . . ?
C48 C47 C52 C57 -170.6(6) . . . . ?
O5 C47 C52 C57 9.3(9) . . . . ?
C50 C51 C52 C47 -0.5(11) . . . . ?
C50 C51 C52 C57 173.0(7) . . . . ?
C51 C50 C53 C54 178.8(16) . . . . ?
C49 C50 C53 C54 0.2(19) . . . . ?
C51 C50 C53 C56 45.3(14) . . . . ?
C49 C50 C53 C56 -133.3(11) . . . . ?
C51 C50 C53 C56X 28(2) . . . . ?
C49 C50 C53 C56X -151(2) . . . . ?
C51 C50 C53 C55X -106(2) . . . . ?
C49 C50 C53 C55X 75(2) . . . . ?
C51 C50 C53 C54X 139.7(18) . . . . ?
C49 C50 C53 C54X -38.9(19) . . . . ?
C51 C50 C53 C55 -66.6(12) . . . . ?
C49 C50 C53 C55 114.7(11) . . . . ?
C47 C52 C57 C59 95.2(7) . . . . ?
C51 C52 C57 C59 -78.0(8) . . . . ?
Zn2 O8 C58 C59 89.4(7) . . . . ?
Zn2 O8 C58 C63 -93.0(7) . . . . ?
O8 C58 C59 C60 178.9(6) . . . . ?
C63 C58 C59 C60 1.2(9) . . . . ?
O8 C58 C59 C57 -4.7(9) . . . . ?
C63 C58 C59 C57 177.6(5) . . . . ?
C52 C57 C59 C58 -90.9(7) . . . . ?
C52 C57 C59 C60 85.6(7) . . . . ?
C58 C59 C60 C61 -0.9(10) . . . . ?
C57 C59 C60 C61 -177.4(6) . . . . ?
C59 C60 C61 C62 -0.1(9) . . . . ?
C59 C60 C61 C64 178.2(6) . . . . ?
C60 C61 C62 C63 0.8(9) . . . . ?
C64 C61 C62 C63 -177.6(6) . . . . ?
C61 C62 C63 C58 -0.5(9) . . . . ?
C61 C62 C63 C68 178.2(6) . . . . ?
O8 C58 C63 C62 -178.2(5) . . . . ?
C59 C58 C63 C62 -0.5(9) . . . . ?
O8 C58 C63 C68 3.1(9) . . . . ?
C59 C58 C63 C68 -179.2(5) . . . . ?
C62 C61 C64 C66 -57.8(10) . . . . ?
C60 C61 C64 C66 123.9(9) . . . . ?
C62 C61 C64 C67 61.1(11) . . . . ?
C60 C61 C64 C67 -117.2(10) . . . . ?
C62 C61 C64 C65 -179.6(7) . . . . ?
C60 C61 C64 C65 2.1(10) . . . . ?
C62 C63 C68 C70 -87.3(7) . . . . ?
C58 C63 C68 C70 91.3(7) . . . . ?
C92 O7 C69 C70 -91.1(7) . . . . ?
Zn2 O7 C69 C70 86.0(6) . . . . ?
C92 O7 C69 C74 89.4(6) . . . . ?
Zn2 O7 C69 C74 -93.5(5) . . . . ?
O7 C69 C70 C71 176.6(5) . . . . ?
C74 C69 C70 C71 -3.9(9) . . . . ?
O7 C69 C70 C68 -8.1(9) . . . . ?
C74 C69 C70 C68 171.4(6) . . . . ?
C63 C68 C70 C71 78.8(7) . . . . ?
C63 C68 C70 C69 -96.4(7) . . . . ?
C69 C70 C71 C72 1.2(9) . . . . ?
C68 C70 C71 C72 -174.2(6) . . . . ?
C70 C71 C72 C73 1.6(9) . . . . ?
C70 C71 C72 C75 -177.5(6) . . . . ?
C71 C72 C73 C74 -1.8(10) . . . . ?
C75 C72 C73 C74 177.3(6) . . . . ?
C72 C73 C74 C69 -0.7(10) . . . . ?
C72 C73 C74 C79 175.0(6) . . . . ?
C70 C69 C74 C73 3.7(9) . . . . ?
O7 C69 C74 C73 -176.9(5) . . . . ?
C70 C69 C74 C79 -171.9(6) . . . . ?
O7 C69 C74 C79 7.5(9) . . . . ?
C73 C72 C75 C78X 42(2) . . . . ?
C71 C72 C75 C78X -138.4(19) . . . . ?
C73 C72 C75 C76 121.5(10) . . . . ?
C71 C72 C75 C76 -59.5(11) . . . . ?
C73 C72 C75 C78 1.0(12) . . . . ?
C71 C72 C75 C78 -179.9(9) . . . . ?
C73 C72 C75 C76X 163(2) . . . . ?
C71 C72 C75 C76X -18(2) . . . . ?
C73 C72 C75 C77X -77.2(15) . . . . ?
C71 C72 C75 C77X 101.9(15) . . . . ?
C73 C72 C75 C77 -118.0(11) . . . . ?
C71 C72 C75 C77 61.1(11) . . . . ?
C73 C74 C79 C81 -80.0(7) . . . . ?
C69 C74 C79 C81 95.4(7) . . . . ?
Zn3 O6 C80 C81 -83.9(6) . . . . ?
Zn2 O6 C80 C81 95.4(7) . . . . ?
Zn3 O6 C80 C85 93.7(6) . . . . ?
Zn2 O6 C80 C85 -86.9(7) . . . . ?
O6 C80 C81 C82 177.3(5) . . . . ?
C85 C80 C81 C82 -0.4(9) . . . . ?
O6 C80 C81 C79 -5.7(8) . . . . ?
C85 C80 C81 C79 176.6(5) . . . . ?
C74 C79 C81 C80 -86.8(7) . . . . ?
C74 C79 C81 C82 90.1(7) . . . . ?
C80 C81 C82 C83 -0.6(9) . . . . ?
C79 C81 C82 C83 -177.7(6) . . . . ?
C81 C82 C83 C84 1.7(10) . . . . ?
C81 C82 C83 C86 -179.1(6) . . . . ?
C82 C83 C84 C85 -1.8(10) . . . . ?
C86 C83 C84 C85 178.9(7) . . . . ?
C83 C84 C85 C80 0.9(9) . . . . ?
C83 C84 C85 C90 179.4(6) . . . . ?
O6 C80 C85 C84 -177.5(5) . . . . ?
C81 C80 C85 C84 0.2(9) . . . . ?
O6 C80 C85 C90 4.1(8) . . . . ?
C81 C80 C85 C90 -178.2(5) . . . . ?
C82 C83 C86 C87 -2.6(11) . . . . ?
C84 C83 C86 C87 176.6(7) . . . . ?
C82 C83 C86 C88 119.9(10) . . . . ?
C84 C83 C86 C88 -60.9(11) . . . . ?
C82 C83 C86 C89 -123.7(8) . . . . ?
C84 C83 C86 C89 55.4(9) . . . . ?
C49 C48 C90 C85 78.2(8) . . . . ?
C47 C48 C90 C85 -96.3(7) . . . . ?
C84 C85 C90 C48 -89.2(7) . . . . ?
C80 C85 C90 C48 89.2(7) . . . . ?
Zn3 O9 C93 C94 175.2(7) . . . . ?
Zn1 O9 C93 C94 10.4(11) . . . . ?
Zn3 O10 C95 C96 -165.7(5) . . . . ?
Zn2 O10 C95 C96 36.5(10) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_6dot3MeCN
_database_code_depnum_ccdc_archive 'CCDC 2133119'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H138 F15 N3 O11 Zn6, 3(C2 H3 N)'
_chemical_formula_sum            'C128 H147 F15 N6 O11 Zn6'
_chemical_formula_weight         2622.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.8407(3)
_cell_length_b                   18.8517(3)
_cell_length_c                   25.1416(4)
_cell_angle_alpha                70.6500(15)
_cell_angle_beta                 79.6723(14)
_cell_angle_gamma                67.7528(16)
_cell_volume                     6130.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32060
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      29.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.239
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku FRE+ equipped with Arc)Sec VHF Varimax confocal mirrors and an UG2 
goniometer and HyPix 6000HE detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.2
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            126539
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25065
_reflns_number_gt                16952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+8.2516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25065
_refine_ls_number_parameters     1536
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31288(3) 0.72568(3) 0.23138(2) 0.02176(11) Uani 1 1 d . . . . .
Zn2 Zn 0.29912(3) 0.57698(3) 0.21318(2) 0.02350(11) Uani 1 1 d . . . . .
Zn3 Zn 0.28815(3) 0.69802(3) 0.37498(2) 0.02829(12) Uani 1 1 d . . . . .
Zn4 Zn 0.44193(3) 0.57713(3) 0.31002(2) 0.02227(11) Uani 1 1 d . . . . .
Zn5 Zn 0.48226(3) 0.40632(3) 0.27820(2) 0.02120(10) Uani 1 1 d . . . . .
Zn6 Zn 0.68265(3) 0.28191(3) 0.31124(2) 0.02638(11) Uani 1 1 d . . . . .
O9 O 0.30893(19) 0.60769(15) 0.28215(11) 0.0229(6) Uani 1 1 d D . . . .
H9 H 0.274(3) 0.592(2) 0.3100(12) 0.027 Uiso 1 1 d D U . . .
O10 O 0.4133(2) 0.61171(17) 0.37719(11) 0.0284(6) Uani 1 1 d D . . . .
H10 H 0.402(3) 0.582(2) 0.4073(11) 0.034 Uiso 1 1 d D U . . .
O11 O 0.4216(2) 0.49166(16) 0.21427(11) 0.0271(6) Uani 1 1 d D . . . .
H11 H 0.436(3) 0.492(3) 0.1817(10) 0.033 Uiso 1 1 d D U . . .
O1 O 0.15387(18) 0.78358(15) 0.22378(11) 0.0225(6) Uani 1 1 d . . . . .
O2 O 0.31071(19) 0.68256(15) 0.16921(10) 0.0232(6) Uani 1 1 d . . . . .
O3 O 0.45672(18) 0.66174(15) 0.24276(10) 0.0216(6) Uani 1 1 d . . . . .
O4 O 0.29902(18) 0.76806(15) 0.29729(11) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.1282(3) 0.8618(2) 0.18749(16) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.1177(3) 0.9249(2) 0.20826(17) 0.0249(9) Uani 1 1 d . . . . .
C3 C 0.0932(3) 1.0014(2) 0.17051(17) 0.0261(9) Uani 1 1 d . . . . .
H3 H 0.084278 1.045334 0.183920 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0813(3) 1.0160(2) 0.11333(18) 0.0298(10) Uani 1 1 d . . . . .
C5 C 0.0992(3) 0.9505(2) 0.09425(17) 0.0290(9) Uani 1 1 d . . . . .
H5 H 0.094037 0.959093 0.055316 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1245(3) 0.8723(2) 0.13037(17) 0.0256(9) Uani 1 1 d . . . . .
C7 C 0.0481(3) 1.1031(3) 0.07482(19) 0.0365(11) Uani 1 1 d . . . . .
C8 C 0.1163(4) 1.1450(3) 0.0772(2) 0.0468(13) Uani 1 1 d . . . . .
H8A H 0.182880 1.115664 0.065297 0.056 Uiso 1 1 calc R U . . .
H8B H 0.114987 1.146426 0.115963 0.056 Uiso 1 1 calc R U . . .
H8C H 0.095190 1.199753 0.051947 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0551(4) 1.1485(3) 0.0954(3) 0.0680(18) Uani 1 1 d . . . . .
H9A H -0.053954 1.149885 0.133864 0.082 Uiso 1 1 calc R U . . .
H9B H -0.099545 1.121246 0.095096 0.082 Uiso 1 1 calc R U . . .
H9C H -0.077534 1.203341 0.070257 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0450(4) 1.1060(3) 0.0137(2) 0.0505(13) Uani 1 1 d . . . . .
H10A H 0.022903 1.161924 -0.009690 0.061 Uiso 1 1 calc R U . . .
H10B H -0.000263 1.080295 0.011904 0.061 Uiso 1 1 calc R U . . .
H10C H 0.110360 1.077738 -0.000354 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1527(3) 0.8020(2) 0.10595(17) 0.0276(9) Uani 1 1 d . . . . .
H11A H 0.143690 0.755156 0.136026 0.033 Uiso 1 1 calc R U . . .
H11B H 0.108706 0.816337 0.075834 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3335(3) 0.7203(2) 0.11560(16) 0.0239(9) Uani 1 1 d . . . . .
C13 C 0.2581(3) 0.7792(2) 0.08161(16) 0.0257(9) Uani 1 1 d . . . . .
C14 C 0.2819(3) 0.8198(2) 0.02665(17) 0.0281(9) Uani 1 1 d . . . . .
H14 H 0.230714 0.858297 0.003549 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3777(3) 0.8060(2) 0.00449(17) 0.0279(9) Uani 1 1 d . . . . .
C16 C 0.4505(3) 0.7491(2) 0.03990(16) 0.0275(9) Uani 1 1 d . . . . .
H16 H 0.516576 0.739670 0.025966 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4312(3) 0.7052(2) 0.09485(16) 0.0249(9) Uani 1 1 d . . . . .
C18 C 0.4058(3) 0.8504(3) -0.05563(17) 0.0319(10) Uani 1 1 d . . . . .
C19 C 0.4525(4) 0.9085(3) -0.05215(19) 0.0424(12) Uani 1 1 d . . . . .
H19A H 0.511981 0.878294 -0.031551 0.051 Uiso 1 1 calc R U . . .
H19B H 0.406482 0.945948 -0.032287 0.051 Uiso 1 1 calc R U . . .
H19C H 0.468749 0.938367 -0.090367 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3172(4) 0.8973(3) -0.09105(18) 0.0442(12) Uani 1 1 d . . . . .
H20A H 0.337972 0.923092 -0.129486 0.053 Uiso 1 1 calc R U . . .
H20B H 0.271008 0.938340 -0.074115 0.053 Uiso 1 1 calc R U . . .
H20C H 0.285553 0.860808 -0.092313 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4792(4) 0.7915(3) -0.08582(18) 0.0422(12) Uani 1 1 d . . . . .
H21A H 0.538722 0.762767 -0.065128 0.051 Uiso 1 1 calc R U . . .
H21B H 0.495074 0.820919 -0.124290 0.051 Uiso 1 1 calc R U . . .
H21C H 0.450768 0.753065 -0.087389 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5151(3) 0.6477(2) 0.13142(16) 0.0253(9) Uani 1 1 d . . . . .
H22A H 0.492712 0.607463 0.161577 0.030 Uiso 1 1 calc R U . . .
H22B H 0.568237 0.618967 0.108067 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5215(3) 0.6972(2) 0.21269(16) 0.0230(8) Uani 1 1 d . . . . .
C24 C 0.5543(3) 0.6906(2) 0.15803(17) 0.0249(9) Uani 1 1 d . . . . .
C25 C 0.6187(3) 0.7287(2) 0.12750(17) 0.0285(9) Uani 1 1 d . . . . .
H25 H 0.643519 0.721879 0.091299 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6490(3) 0.7766(2) 0.14698(18) 0.0309(10) Uani 1 1 d . . . . .
C27 C 0.6118(3) 0.7845(2) 0.20030(18) 0.0293(9) Uani 1 1 d . . . . .
H27 H 0.630498 0.817178 0.214716 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5478(3) 0.7460(2) 0.23371(16) 0.0213(8) Uani 1 1 d . . . . .
C29 C 0.7197(3) 0.8179(3) 0.10918(19) 0.0378(11) Uani 1 1 d . . . . .
C30 C 0.8193(3) 0.7530(3) 0.1048(2) 0.0494(13) Uani 1 1 d . . . . .
H30A H 0.865107 0.777909 0.080293 0.059 Uiso 1 1 calc R U . . .
H30B H 0.812164 0.714761 0.088704 0.059 Uiso 1 1 calc R U . . .
H30C H 0.844302 0.724914 0.142443 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6810(4) 0.8627(3) 0.0498(2) 0.0503(13) Uani 1 1 d . . . . .
H31A H 0.615439 0.901660 0.052908 0.060 Uiso 1 1 calc R U . . .
H31B H 0.678196 0.824281 0.032342 0.060 Uiso 1 1 calc R U . . .
H31C H 0.724599 0.890763 0.026459 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7307(4) 0.8787(3) 0.1324(2) 0.0482(13) Uani 1 1 d . . . . .
H32A H 0.759252 0.851405 0.169222 0.058 Uiso 1 1 calc R U . . .
H32B H 0.666519 0.918603 0.136800 0.058 Uiso 1 1 calc R U . . .
H32C H 0.773459 0.905345 0.106246 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5020(3) 0.7619(2) 0.28970(16) 0.0246(9) Uani 1 1 d . . . . .
H33A H 0.482755 0.715971 0.313958 0.029 Uiso 1 1 calc R U . . .
H33B H 0.551155 0.766422 0.309182 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3180(3) 0.8375(2) 0.28506(16) 0.0227(8) Uani 1 1 d . . . . .
C35 C 0.4131(3) 0.8380(2) 0.28222(15) 0.0215(8) Uani 1 1 d . . . . .
C36 C 0.4271(3) 0.9105(2) 0.26878(16) 0.0241(9) Uani 1 1 d . . . . .
H36 H 0.491805 0.910193 0.266942 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3521(3) 0.9835(2) 0.25790(16) 0.0255(9) Uani 1 1 d . . . . .
C38 C 0.2585(3) 0.9816(2) 0.25952(17) 0.0274(9) Uani 1 1 d . . . . .
H38 H 0.205245 1.030730 0.251771 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2402(3) 0.9112(2) 0.27189(15) 0.0219(8) Uani 1 1 d . . . . .
C40 C 0.3665(3) 1.0637(2) 0.24650(18) 0.0316(10) Uani 1 1 d . . . . .
C41 C 0.4742(3) 1.0545(3) 0.2408(2) 0.0373(11) Uani 1 1 d . . . . .
H41A H 0.504729 1.018625 0.275991 0.045 Uiso 1 1 calc R U . . .
H41B H 0.480204 1.107052 0.233208 0.045 Uiso 1 1 calc R U . . .
H41C H 0.506824 1.031991 0.209577 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3202(4) 1.1224(3) 0.1914(2) 0.0421(12) Uani 1 1 d . . . . .
H42A H 0.351077 1.100017 0.159903 0.051 Uiso 1 1 calc R U . . .
H42B H 0.329684 1.173548 0.184342 0.051 Uiso 1 1 calc R U . . .
H42C H 0.250201 1.131189 0.194805 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3165(4) 1.0981(3) 0.2960(2) 0.0431(12) Uani 1 1 d . . . . .
H43A H 0.246834 1.105803 0.299127 0.052 Uiso 1 1 calc R U . . .
H43B H 0.324626 1.149623 0.289312 0.052 Uiso 1 1 calc R U . . .
H43C H 0.346070 1.060761 0.331092 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1381(3) 0.9131(2) 0.26849(16) 0.0251(9) Uani 1 1 d . . . . .
H44A H 0.089748 0.957193 0.282396 0.030 Uiso 1 1 calc R U . . .
H44B H 0.130627 0.862167 0.293243 0.030 Uiso 1 1 calc R U . . .
C45 C 0.0788(3) 0.7623(3) 0.26388(18) 0.0327(10) Uani 1 1 d . . . . .
H45A H 0.051893 0.801477 0.285930 0.039 Uiso 1 1 calc R U . . .
H45B H 0.109561 0.709219 0.290591 0.039 Uiso 1 1 calc R U . . .
C46 C -0.0036(3) 0.7591(3) 0.23999(18) 0.0335(10) Uani 1 1 d . . . . .
H46A H 0.021604 0.724273 0.214720 0.040 Uiso 1 1 calc R U . . .
H46B H -0.041972 0.813437 0.217671 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0683(3) 0.7257(3) 0.28885(19) 0.0355(10) Uani 1 1 d . . . . .
H47A H -0.028842 0.670783 0.309689 0.043 Uiso 1 1 calc R U . . .
H47B H -0.087843 0.758823 0.315173 0.043 Uiso 1 1 calc R U . . .
C48 C -0.1588(3) 0.7227(3) 0.2722(2) 0.0445(12) Uani 1 1 d . . . . .
H48A H -0.140445 0.692935 0.243783 0.053 Uiso 1 1 calc R U . . .
H48B H -0.201706 0.777940 0.254458 0.053 Uiso 1 1 calc R U . . .
C49 C -0.2150(4) 0.6828(3) 0.3224(2) 0.0538(14) Uani 1 1 d . . . . .
H49A H -0.172159 0.628732 0.340936 0.065 Uiso 1 1 calc R U . . .
H49B H -0.271138 0.679470 0.309167 0.065 Uiso 1 1 calc R U . . .
H49C H -0.237815 0.714388 0.349293 0.065 Uiso 1 1 calc R U . . .
O5 O 0.47091(18) 0.31082(15) 0.24221(10) 0.0235(6) Uani 1 1 d . . . . .
O6 O 0.54999(18) 0.30449(15) 0.34087(10) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.52266(18) 0.46873(14) 0.31880(10) 0.0209(6) Uani 1 1 d . . . . .
O8 O 0.62256(18) 0.36527(15) 0.24757(10) 0.0227(6) Uani 1 1 d . . . . .
C50 C 0.5520(3) 0.2408(2) 0.25008(16) 0.0220(8) Uani 1 1 d . . . . .
C51 C 0.6311(3) 0.2349(2) 0.21010(15) 0.0228(8) Uani 1 1 d . . . . .
C52 C 0.7083(3) 0.1619(2) 0.21977(16) 0.0252(9) Uani 1 1 d . . . . .
H52 H 0.761917 0.155996 0.192528 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7103(3) 0.0974(2) 0.26763(16) 0.0255(9) Uani 1 1 d . . . . .
C54 C 0.6336(3) 0.1099(2) 0.30777(16) 0.0247(9) Uani 1 1 d . . . . .
H54 H 0.635791 0.068096 0.341960 0.030 Uiso 1 1 calc R U . . .
C55 C 0.5538(3) 0.1799(2) 0.30084(16) 0.0214(8) Uani 1 1 d . . . . .
C56 C 0.7888(3) 0.0145(2) 0.27521(18) 0.0305(9) Uani 1 1 d . . . . .
C57 C 0.8354(3) -0.0138(3) 0.3318(2) 0.0434(12) Uani 1 1 d . . . . .
H57A H 0.884021 -0.067624 0.336704 0.065 Uiso 1 1 calc R U . . .
H57B H 0.784740 -0.015013 0.362743 0.065 Uiso 1 1 calc R U . . .
H57C H 0.867003 0.023171 0.332213 0.065 Uiso 1 1 calc R U . . .
C58 C 0.7415(3) -0.0447(3) 0.27493(19) 0.0362(10) Uani 1 1 d . . . . .
H58A H 0.712659 -0.027786 0.238663 0.054 Uiso 1 1 calc R U . . .
H58B H 0.690505 -0.046014 0.305584 0.054 Uiso 1 1 calc R U . . .
H58C H 0.791089 -0.098214 0.280348 0.054 Uiso 1 1 calc R U . . .
C59 C 0.8689(3) 0.0139(3) 0.2292(2) 0.0503(13) Uani 1 1 d . . . . .
H59A H 0.841939 0.027494 0.192801 0.075 Uiso 1 1 calc R U . . .
H59B H 0.919045 -0.039545 0.236763 0.075 Uiso 1 1 calc R U . . .
H59C H 0.897916 0.053259 0.227965 0.075 Uiso 1 1 calc R U . . .
C60 C 0.4715(3) 0.1878(2) 0.34666(16) 0.0247(9) Uani 1 1 d . . . . .
H60A H 0.413041 0.232015 0.329528 0.030 Uiso 1 1 calc R U . . .
H60B H 0.455776 0.137989 0.359087 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5222(3) 0.2665(2) 0.39283(15) 0.0201(8) Uani 1 1 d . . . . .
C62 C 0.4890(3) 0.2034(2) 0.39860(16) 0.0219(8) Uani 1 1 d . . . . .
C63 C 0.4606(3) 0.1637(2) 0.45220(16) 0.0233(8) Uani 1 1 d . . . . .
H63 H 0.438257 0.120931 0.456500 0.028 Uiso 1 1 calc R U . . .
C64 C 0.4636(3) 0.1844(2) 0.50001(16) 0.0239(8) Uani 1 1 d . . . . .
C65 C 0.4951(3) 0.2481(2) 0.49232(16) 0.0232(8) Uani 1 1 d . . . . .
H65 H 0.497006 0.263400 0.524391 0.028 Uiso 1 1 calc R U . . .
C66 C 0.5239(3) 0.2904(2) 0.43931(15) 0.0205(8) Uani 1 1 d . . . . .
C67 C 0.4263(3) 0.1408(3) 0.55783(16) 0.0306(10) Uani 1 1 d . . . . .
C68 C 0.4768(4) 0.0507(3) 0.5706(2) 0.0494(13) Uani 1 1 d . . . . .
H68A H 0.459984 0.031928 0.542969 0.074 Uiso 1 1 calc R U . . .
H68B H 0.455225 0.024253 0.608658 0.074 Uiso 1 1 calc R U . . .
H68C H 0.547546 0.037699 0.568416 0.074 Uiso 1 1 calc R U . . .
C69 C 0.3163(4) 0.1614(3) 0.5565(2) 0.0510(14) Uani 1 1 d . . . . .
H69A H 0.283862 0.219594 0.547198 0.077 Uiso 1 1 calc R U . . .
H69B H 0.290627 0.135973 0.593645 0.077 Uiso 1 1 calc R U . . .
H69C H 0.304125 0.141806 0.527911 0.077 Uiso 1 1 calc R U . . .
C70 C 0.4424(4) 0.1666(3) 0.60599(17) 0.0421(12) Uani 1 1 d . . . . .
H70A H 0.512251 0.154860 0.607484 0.063 Uiso 1 1 calc R U . . .
H70B H 0.417534 0.137258 0.641881 0.063 Uiso 1 1 calc R U . . .
H70C H 0.407631 0.224210 0.599469 0.063 Uiso 1 1 calc R U . . .
C71 C 0.5443(3) 0.3667(2) 0.43274(15) 0.0221(8) Uani 1 1 d . . . . .
H71A H 0.484390 0.412795 0.420149 0.027 Uiso 1 1 calc R U . . .
H71B H 0.555390 0.365834 0.470662 0.027 Uiso 1 1 calc R U . . .
C72 C 0.6139(3) 0.4341(2) 0.33768(16) 0.0206(8) Uani 1 1 d . . . . .
C73 C 0.6288(3) 0.3828(2) 0.39294(15) 0.0189(8) Uani 1 1 d . . . . .
C74 C 0.7227(3) 0.3501(2) 0.41194(16) 0.0221(8) Uani 1 1 d . . . . .
H74 H 0.732425 0.316390 0.449615 0.026 Uiso 1 1 calc R U . . .
C75 C 0.8027(3) 0.3645(2) 0.37820(16) 0.0235(8) Uani 1 1 d . . . . .
C76 C 0.7863(3) 0.4113(2) 0.32259(16) 0.0237(9) Uani 1 1 d . . . . .
H76 H 0.840211 0.420255 0.298260 0.028 Uiso 1 1 calc R U . . .
C77 C 0.6950(3) 0.4453(2) 0.30102(16) 0.0216(8) Uani 1 1 d . . . . .
C78 C 0.9034(3) 0.3345(2) 0.40219(17) 0.0277(9) Uani 1 1 d . . . . .
C79 C 0.9106(3) 0.4003(3) 0.4222(2) 0.0386(11) Uani 1 1 d . . . . .
H79A H 0.975828 0.383690 0.435326 0.058 Uiso 1 1 calc R U . . .
H79B H 0.861594 0.409662 0.453275 0.058 Uiso 1 1 calc R U . . .
H79C H 0.898972 0.449778 0.390862 0.058 Uiso 1 1 calc R U . . .
C80 C 0.9178(3) 0.2592(3) 0.4526(2) 0.0414(11) Uani 1 1 d . . . . .
H80A H 0.911449 0.216707 0.440849 0.062 Uiso 1 1 calc R U . . .
H80B H 0.868213 0.271208 0.482878 0.062 Uiso 1 1 calc R U . . .
H80C H 0.982826 0.241483 0.466212 0.062 Uiso 1 1 calc R U . . .
C81 C 0.9858(3) 0.3156(3) 0.35714(19) 0.0398(11) Uani 1 1 d . . . . .
H81A H 1.048739 0.292047 0.374327 0.060 Uiso 1 1 calc R U . . .
H81B H 0.983586 0.365091 0.327097 0.060 Uiso 1 1 calc R U . . .
H81C H 0.977723 0.277651 0.341167 0.060 Uiso 1 1 calc R U . . .
C82 C 0.6810(3) 0.4967(2) 0.24014(16) 0.0244(9) Uani 1 1 d . . . . .
H82A H 0.720634 0.531672 0.231340 0.029 Uiso 1 1 calc R U . . .
H82B H 0.611754 0.532023 0.237393 0.029 Uiso 1 1 calc R U . . .
C83 C 0.6716(3) 0.3937(2) 0.19923(16) 0.0227(8) Uani 1 1 d . . . . .
C84 C 0.7063(3) 0.4545(2) 0.19460(16) 0.0245(9) Uani 1 1 d . . . . .
C85 C 0.7559(3) 0.4819(3) 0.14414(16) 0.0283(9) Uani 1 1 d . . . . .
H85 H 0.780111 0.523441 0.140389 0.034 Uiso 1 1 calc R U . . .
C86 C 0.7709(3) 0.4510(3) 0.09948(17) 0.0338(10) Uani 1 1 d . . . . .
C87 C 0.7366(3) 0.3894(3) 0.10631(16) 0.0292(9) Uani 1 1 d . . . . .
H87 H 0.748573 0.366298 0.076283 0.035 Uiso 1 1 calc R U . . .
C88 C 0.6853(3) 0.3601(2) 0.15535(16) 0.0240(8) Uani 1 1 d . . . . .
C89 C 0.8213(4) 0.4839(4) 0.04254(19) 0.0549(16) Uani 1 1 d . . . . .
C90 C 0.8506(5) 0.5531(5) 0.0429(2) 0.088(2) Uani 1 1 d . . . . .
H90A H 0.879229 0.574383 0.005510 0.132 Uiso 1 1 calc R U . . .
H90B H 0.898547 0.533907 0.071200 0.132 Uiso 1 1 calc R U . . .
H90C H 0.792805 0.595462 0.052141 0.132 Uiso 1 1 calc R U . . .
C91 C 0.7545(6) 0.5132(5) -0.0043(2) 0.100(3) Uani 1 1 d . . . . .
H91A H 0.739136 0.468400 -0.007102 0.150 Uiso 1 1 calc R U . . .
H91B H 0.786474 0.535758 -0.039988 0.150 Uiso 1 1 calc R U . . .
H91C H 0.694101 0.554510 0.003697 0.150 Uiso 1 1 calc R U . . .
C92 C 0.9123(5) 0.4162(5) 0.0311(3) 0.108(3) Uani 1 1 d . . . . .
H92A H 0.893011 0.374802 0.025807 0.161 Uiso 1 1 calc R U . . .
H92B H 0.953607 0.392895 0.063271 0.161 Uiso 1 1 calc R U . . .
H92C H 0.948756 0.437419 -0.003068 0.161 Uiso 1 1 calc R U . . .
C93 C 0.6349(3) 0.3026(2) 0.15683(16) 0.0260(9) Uani 1 1 d . . . . .
H93A H 0.666539 0.277834 0.126040 0.031 Uiso 1 1 calc R U . . .
H93B H 0.566739 0.335199 0.147048 0.031 Uiso 1 1 calc R U . . .
C94 C 0.4044(3) 0.3242(3) 0.20126(18) 0.0345(10) Uani 1 1 d . . . . .
H94A H 0.427731 0.278159 0.185542 0.041 Uiso 1 1 calc R U . . .
H94B H 0.404001 0.372688 0.169772 0.041 Uiso 1 1 calc R U . . .
C95 C 0.3051(3) 0.3343(3) 0.22635(19) 0.0375(11) Uani 1 1 d . . . . .
H95A H 0.283447 0.378275 0.244024 0.045 Uiso 1 1 calc R U . . .
H95B H 0.305157 0.284584 0.256451 0.045 Uiso 1 1 calc R U . . .
C96 C 0.2324(3) 0.3532(3) 0.1827(2) 0.0364(11) Uani 1 1 d . . . . .
H96A H 0.220703 0.408550 0.157857 0.044 Uiso 1 1 calc R U . . .
H96B H 0.261446 0.316474 0.158911 0.044 Uiso 1 1 calc R U . . .
C97 C 0.1373(4) 0.3451(3) 0.2095(2) 0.0554(14) Uani 1 1 d . . . . .
H97A H 0.107898 0.382383 0.232881 0.066 Uiso 1 1 calc R U . . .
H97B H 0.149230 0.289976 0.234893 0.066 Uiso 1 1 calc R U . . .
C98 C 0.0654(4) 0.3623(4) 0.1671(3) 0.080(2) Uani 1 1 d . . . . .
H98A H 0.049116 0.418081 0.143713 0.120 Uiso 1 1 calc R U . . .
H98B H 0.005936 0.353158 0.187241 0.120 Uiso 1 1 calc R U . . .
H98C H 0.094574 0.326648 0.143042 0.120 Uiso 1 1 calc R U . . .
C99 C 0.1622(3) 0.6766(3) 0.40186(17) 0.0305(10) Uani 1 1 d . . . . .
C100 C 0.0771(3) 0.7362(3) 0.41172(18) 0.0355(10) Uani 1 1 d . . . . .
F1 F 0.07719(18) 0.81127(15) 0.40325(11) 0.0420(6) Uani 1 1 d . . . . .
C101 C -0.0111(3) 0.7246(3) 0.43007(19) 0.0400(11) Uani 1 1 d . . . . .
F2 F -0.09099(19) 0.78546(18) 0.43932(12) 0.0563(8) Uani 1 1 d . . . . .
C102 C -0.0172(3) 0.6512(3) 0.43914(19) 0.0427(12) Uani 1 1 d . . . . .
F3 F -0.1025(2) 0.63890(19) 0.45686(13) 0.0603(8) Uani 1 1 d . . . . .
C103 C 0.0646(4) 0.5896(3) 0.43024(19) 0.0401(11) Uani 1 1 d . . . . .
F4 F 0.0592(2) 0.51719(18) 0.43826(12) 0.0559(8) Uani 1 1 d . . . . .
C104 C 0.1511(3) 0.6044(3) 0.41193(18) 0.0350(10) Uani 1 1 d . . . . .
F5 F 0.22900(19) 0.54170(15) 0.40246(11) 0.0438(7) Uani 1 1 d . . . . .
C105 C 0.1707(3) 0.5687(2) 0.20705(18) 0.0278(9) Uani 1 1 d . . . . .
C106 C 0.1097(3) 0.5480(2) 0.2527(2) 0.0337(10) Uani 1 1 d . . . . .
F6 F 0.13474(18) 0.53288(16) 0.30618(11) 0.0462(7) Uani 1 1 d . . . . .
C107 C 0.0213(3) 0.5432(3) 0.2486(2) 0.0420(12) Uani 1 1 d . . . . .
F7 F -0.0360(2) 0.52254(18) 0.29463(14) 0.0645(9) Uani 1 1 d . . . . .
C108 C -0.0092(3) 0.5597(3) 0.1962(2) 0.0468(13) Uani 1 1 d . . . . .
F8 F -0.0952(2) 0.5552(2) 0.19104(16) 0.0714(10) Uani 1 1 d . . . . .
C109 C 0.0484(3) 0.5818(3) 0.1490(2) 0.0442(12) Uani 1 1 d . . . . .
F9 F 0.0184(2) 0.5988(2) 0.09733(14) 0.0705(10) Uani 1 1 d . . . . .
C110 C 0.1368(3) 0.5847(3) 0.15589(19) 0.0352(10) Uani 1 1 d . . . . .
F10 F 0.19140(18) 0.60610(18) 0.10777(11) 0.0480(7) Uani 1 1 d . . . . .
C111 C 0.8129(3) 0.2040(2) 0.32804(17) 0.0285(9) Uani 1 1 d . . . . .
C112 C 0.8376(3) 0.1519(3) 0.38060(19) 0.0383(11) Uani 1 1 d . . . . .
F11 F 0.7687(2) 0.15151(17) 0.42379(11) 0.0545(8) Uani 1 1 d . . . . .
C113 C 0.9308(4) 0.0995(3) 0.3924(2) 0.0429(12) Uani 1 1 d . . . . .
F12 F 0.9520(2) 0.05156(19) 0.44486(13) 0.0655(9) Uani 1 1 d . . . . .
C114 C 1.0037(3) 0.0977(3) 0.3501(2) 0.0380(11) Uani 1 1 d . . . . .
F13 F 1.0945(2) 0.04686(17) 0.36140(13) 0.0585(8) Uani 1 1 d . . . . .
C115 C 0.9827(3) 0.1478(3) 0.2970(2) 0.0385(11) Uani 1 1 d . . . . .
F14 F 1.05231(19) 0.14657(17) 0.25488(12) 0.0559(8) Uani 1 1 d . . . . .
C116 C 0.8885(3) 0.1995(3) 0.28707(18) 0.0323(10) Uani 1 1 d . . . . .
F15 F 0.87111(18) 0.24793(16) 0.23375(11) 0.0447(7) Uani 1 1 d . . . . .
N1 N 0.3381(2) 0.8310(2) 0.17095(14) 0.0260(7) Uani 1 1 d . . . . .
C117 C 0.3612(3) 0.8815(3) 0.14133(17) 0.0284(9) Uani 1 1 d . . . . .
C118 C 0.3918(4) 0.9470(3) 0.1038(2) 0.0602(15) Uani 1 1 d . . . . .
H11C H 0.339977 0.998119 0.103877 0.090 Uiso 1 1 calc R U . . .
H11D H 0.404790 0.941814 0.065405 0.090 Uiso 1 1 calc R U . . .
H11E H 0.451258 0.945079 0.116906 0.090 Uiso 1 1 calc R U . . .
N2 N 0.3013(3) 0.7707(2) 0.41808(15) 0.0355(9) Uani 1 1 d . . . . .
C119 C 0.2883(3) 0.8272(3) 0.42891(18) 0.0336(10) Uani 1 1 d . . . . .
C120 C 0.2717(4) 0.9012(3) 0.4422(2) 0.0575(15) Uani 1 1 d . . . . .
H12A H 0.276466 0.943041 0.407273 0.086 Uiso 1 1 calc R U . . .
H12B H 0.320889 0.891847 0.467416 0.086 Uiso 1 1 calc R U . . .
H12C H 0.206536 0.918227 0.460888 0.086 Uiso 1 1 calc R U . . .
N3 N 0.3495(2) 0.4079(2) 0.33109(15) 0.0295(8) Uani 1 1 d . . . . .
C121 C 0.3039(3) 0.3847(3) 0.36848(19) 0.0335(10) Uani 1 1 d . . . . .
C122 C 0.2455(4) 0.3538(3) 0.4174(2) 0.0632(16) Uani 1 1 d . . . . .
H12D H 0.235007 0.307768 0.413136 0.095 Uiso 1 1 calc R U . . .
H12E H 0.182406 0.395831 0.420190 0.095 Uiso 1 1 calc R U . . .
H12F H 0.279845 0.337233 0.451725 0.095 Uiso 1 1 calc R U . . .
N4 N 0.4588(3) 0.4939(3) 0.09297(19) 0.0548(11) Uani 1 1 d . . . . .
C123 C 0.4313(4) 0.5449(3) 0.0547(2) 0.0430(12) Uani 1 1 d . . . . .
C124 C 0.3959(5) 0.6106(3) 0.0060(2) 0.076(2) Uani 1 1 d . . . . .
H12G H 0.329934 0.644345 0.015096 0.115 Uiso 1 1 calc R U . . .
H12H H 0.394322 0.590136 -0.024822 0.115 Uiso 1 1 calc R U . . .
H12I H 0.439112 0.642234 -0.005665 0.115 Uiso 1 1 calc R U . . .
N5 N 0.3783(4) 0.5205(3) 0.4910(2) 0.0650(14) Uani 1 1 d . . . . .
C125 C 0.3665(3) 0.4835(3) 0.5354(2) 0.0404(11) Uani 1 1 d . . . . .
C126 C 0.3544(4) 0.4361(3) 0.59192(19) 0.0434(12) Uani 1 1 d . . . . .
H12J H 0.418502 0.401987 0.606568 0.065 Uiso 1 1 calc R U . . .
H12K H 0.317437 0.402432 0.592258 0.065 Uiso 1 1 calc R U . . .
H12L H 0.318786 0.471236 0.615708 0.065 Uiso 1 1 calc R U . . .
N6 N 0.7677(6) -0.1633(6) 0.5837(3) 0.132(3) Uani 1 1 d . . . . .
C127 C 0.7995(7) -0.1192(6) 0.5467(4) 0.104(3) Uani 1 1 d . . . . .
C128 C 0.8454(8) -0.0711(5) 0.5002(4) 0.134(4) Uani 1 1 d . . . . .
H12M H 0.895980 -0.061913 0.514584 0.202 Uiso 1 1 calc R U . . .
H12N H 0.796142 -0.019583 0.483207 0.202 Uiso 1 1 calc R U . . .
H12O H 0.875031 -0.099594 0.471665 0.202 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.996(2) . ?
Zn1 O4 2.014(2) . ?
Zn1 O3 2.033(3) . ?
Zn1 N1 2.180(3) . ?
Zn1 O9 2.184(3) . ?
Zn1 O1 2.207(3) . ?
Zn1 Zn4 3.0077(6) . ?
Zn1 Zn2 3.0703(6) . ?
Zn2 O11 1.915(3) . ?
Zn2 O2 1.986(2) . ?
Zn2 C105 2.007(4) . ?
Zn2 O9 2.045(3) . ?
Zn3 O10 1.947(3) . ?
Zn3 O4 1.981(3) . ?
Zn3 C99 2.012(4) . ?
Zn3 N2 2.087(4) . ?
Zn4 O7 1.898(2) . ?
Zn4 O10 1.929(3) . ?
Zn4 O3 1.948(2) . ?
Zn4 O9 2.021(3) . ?
Zn5 O11 1.921(3) . ?
Zn5 O8 2.031(2) . ?
Zn5 O6 2.069(3) . ?
Zn5 O7 2.082(2) . ?
Zn5 N3 2.167(3) . ?
Zn5 O5 2.335(2) . ?
Zn5 Zn6 3.0574(7) . ?
Zn6 O8 1.900(3) . ?
Zn6 O6 1.914(2) . ?
Zn6 C111 1.950(4) . ?
O9 H9 0.834(18) . ?
O10 H10 0.810(19) . ?
O11 H11 0.807(19) . ?
O1 C1 1.400(4) . ?
O1 C45 1.445(4) . ?
O2 C12 1.349(4) . ?
O3 C23 1.355(4) . ?
O4 C34 1.367(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.391(5) . ?
C2 C44 1.525(5) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 C7 1.543(6) . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.528(5) . ?
C7 C8 1.520(6) . ?
C7 C10 1.528(7) . ?
C7 C9 1.536(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.404(5) . ?
C12 C13 1.410(6) . ?
C13 C14 1.396(5) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 C18 1.536(5) . ?
C16 C17 1.398(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.516(5) . ?
C18 C20 1.524(6) . ?
C18 C21 1.530(6) . ?
C18 C19 1.532(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.515(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.395(5) . ?
C23 C24 1.403(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(6) . ?
C26 C29 1.544(5) . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.522(5) . ?
C29 C32 1.516(6) . ?
C29 C30 1.535(7) . ?
C29 C31 1.542(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.520(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.404(5) . ?
C34 C39 1.410(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(5) . ?
C37 C40 1.534(5) . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.520(5) . ?
C40 C41 1.526(6) . ?
C40 C43 1.536(6) . ?
C40 C42 1.539(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.484(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.533(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.503(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.524(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O5 C50 1.393(4) . ?
O5 C94 1.449(5) . ?
O6 C61 1.342(4) . ?
O7 C72 1.357(4) . ?
O8 C83 1.357(4) . ?
C50 C51 1.398(5) . ?
C50 C55 1.402(5) . ?
C51 C52 1.396(5) . ?
C51 C93 1.523(5) . ?
C52 C53 1.394(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 C56 1.530(6) . ?
C54 C55 1.383(5) . ?
C54 H54 0.9500 . ?
C55 C60 1.521(5) . ?
C56 C59 1.502(6) . ?
C56 C58 1.529(5) . ?
C56 C57 1.536(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.514(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.391(5) . ?
C61 C62 1.408(5) . ?
C62 C63 1.386(5) . ?
C63 C64 1.394(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(5) . ?
C64 C67 1.536(5) . ?
C65 C66 1.394(5) . ?
C65 H65 0.9500 . ?
C66 C71 1.531(5) . ?
C67 C68 1.521(6) . ?
C67 C70 1.530(6) . ?
C67 C69 1.532(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.518(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.404(5) . ?
C72 C77 1.417(5) . ?
C73 C74 1.393(5) . ?
C74 C75 1.391(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(5) . ?
C75 C78 1.540(5) . ?
C76 C77 1.383(5) . ?
C76 H76 0.9500 . ?
C77 C82 1.518(5) . ?
C78 C79 1.529(6) . ?
C78 C80 1.530(6) . ?
C78 C81 1.531(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.520(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.390(5) . ?
C83 C88 1.395(5) . ?
C84 C85 1.392(5) . ?
C85 C86 1.376(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.387(6) . ?
C86 C89 1.540(6) . ?
C87 C88 1.391(5) . ?
C87 H87 0.9500 . ?
C88 C93 1.521(5) . ?
C89 C91 1.499(8) . ?
C89 C90 1.527(7) . ?
C89 C92 1.528(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.463(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.539(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.491(6) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.515(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C104 1.368(6) . ?
C99 C100 1.384(6) . ?
C100 F1 1.360(5) . ?
C100 C101 1.381(6) . ?
C101 F2 1.351(5) . ?
C101 C102 1.361(7) . ?
C102 F3 1.344(5) . ?
C102 C103 1.371(7) . ?
C103 F4 1.344(5) . ?
C103 C104 1.383(6) . ?
C104 F5 1.357(5) . ?
C105 C110 1.363(6) . ?
C105 C106 1.373(6) . ?
C106 F6 1.368(5) . ?
C106 C107 1.373(6) . ?
C107 F7 1.346(5) . ?
C107 C108 1.368(7) . ?
C108 F8 1.342(5) . ?
C108 C109 1.375(7) . ?
C109 F9 1.347(5) . ?
C109 C110 1.377(6) . ?
C110 F10 1.362(5) . ?
C111 C112 1.374(6) . ?
C111 C116 1.378(6) . ?
C112 F11 1.352(5) . ?
C112 C113 1.376(6) . ?
C113 F12 1.341(5) . ?
C113 C114 1.373(7) . ?
C114 F13 1.339(5) . ?
C114 C115 1.364(6) . ?
C115 F14 1.340(5) . ?
C115 C116 1.378(6) . ?
C116 F15 1.353(5) . ?
N1 C117 1.124(5) . ?
C117 C118 1.456(6) . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
N2 C119 1.124(5) . ?
C119 C120 1.462(6) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N3 C121 1.120(5) . ?
C121 C122 1.459(6) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
N4 C123 1.118(6) . ?
C123 C124 1.428(7) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
N5 C125 1.127(6) . ?
C125 C126 1.427(7) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
N6 C127 1.186(10) . ?
C127 C128 1.460(12) . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 173.05(10) . . ?
O2 Zn1 O3 93.27(10) . . ?
O4 Zn1 O3 92.11(10) . . ?
O2 Zn1 N1 91.41(11) . . ?
O4 Zn1 N1 92.53(11) . . ?
O3 Zn1 N1 94.69(11) . . ?
O2 Zn1 O9 81.06(10) . . ?
O4 Zn1 O9 95.77(10) . . ?
O3 Zn1 O9 78.11(9) . . ?
N1 Zn1 O9 169.18(11) . . ?
O2 Zn1 O1 85.46(10) . . ?
O4 Zn1 O1 88.75(10) . . ?
O3 Zn1 O1 174.13(9) . . ?
N1 Zn1 O1 91.07(11) . . ?
O9 Zn1 O1 96.03(9) . . ?
O2 Zn1 Zn4 100.18(8) . . ?
O4 Zn1 Zn4 81.23(8) . . ?
O3 Zn1 Zn4 39.89(7) . . ?
N1 Zn1 Zn4 133.14(9) . . ?
O9 Zn1 Zn4 42.21(7) . . ?
O1 Zn1 Zn4 134.72(7) . . ?
O2 Zn1 Zn2 39.45(7) . . ?
O4 Zn1 Zn2 136.74(7) . . ?
O3 Zn1 Zn2 86.59(7) . . ?
N1 Zn1 Zn2 130.70(9) . . ?
O9 Zn1 Zn2 41.70(7) . . ?
O1 Zn1 Zn2 88.80(6) . . ?
Zn4 Zn1 Zn2 70.405(15) . . ?
O11 Zn2 O2 111.70(11) . . ?
O11 Zn2 C105 123.88(14) . . ?
O2 Zn2 C105 113.46(14) . . ?
O11 Zn2 O9 99.74(11) . . ?
O2 Zn2 O9 84.85(10) . . ?
C105 Zn2 O9 115.67(14) . . ?
O11 Zn2 Zn1 113.97(8) . . ?
O2 Zn2 Zn1 39.68(7) . . ?
C105 Zn2 Zn1 121.97(11) . . ?
O9 Zn2 Zn1 45.26(7) . . ?
O10 Zn3 O4 100.45(11) . . ?
O10 Zn3 C99 122.00(15) . . ?
O4 Zn3 C99 118.17(14) . . ?
O10 Zn3 N2 106.60(13) . . ?
O4 Zn3 N2 97.56(12) . . ?
C99 Zn3 N2 108.92(15) . . ?
O7 Zn4 O10 115.81(12) . . ?
O7 Zn4 O3 121.08(11) . . ?
O10 Zn4 O3 111.69(11) . . ?
O7 Zn4 O9 114.98(10) . . ?
O10 Zn4 O9 103.69(11) . . ?
O3 Zn4 O9 84.11(10) . . ?
O7 Zn4 Zn1 144.70(8) . . ?
O10 Zn4 Zn1 99.05(9) . . ?
O3 Zn4 Zn1 42.01(7) . . ?
O9 Zn4 Zn1 46.55(7) . . ?
O11 Zn5 O8 102.19(11) . . ?
O11 Zn5 O6 172.52(11) . . ?
O8 Zn5 O6 74.93(10) . . ?
O11 Zn5 O7 100.72(11) . . ?
O8 Zn5 O7 89.46(10) . . ?
O6 Zn5 O7 86.24(10) . . ?
O11 Zn5 N3 96.62(12) . . ?
O8 Zn5 N3 159.72(12) . . ?
O6 Zn5 N3 85.47(11) . . ?
O7 Zn5 N3 94.46(11) . . ?
O11 Zn5 O5 91.38(10) . . ?
O8 Zn5 O5 80.95(9) . . ?
O6 Zn5 O5 81.38(9) . . ?
O7 Zn5 O5 165.95(10) . . ?
N3 Zn5 O5 91.18(11) . . ?
O11 Zn5 Zn6 139.61(8) . . ?
O8 Zn5 Zn6 37.43(7) . . ?
O6 Zn5 Zn6 38.02(7) . . ?
O7 Zn5 Zn6 82.53(7) . . ?
N3 Zn5 Zn6 123.44(9) . . ?
O5 Zn5 Zn6 83.62(7) . . ?
O8 Zn6 O6 81.70(11) . . ?
O8 Zn6 C111 136.43(14) . . ?
O6 Zn6 C111 141.08(14) . . ?
O8 Zn6 Zn5 40.53(7) . . ?
O6 Zn6 Zn5 41.76(8) . . ?
C111 Zn6 Zn5 176.92(12) . . ?
Zn4 O9 Zn2 119.01(13) . . ?
Zn4 O9 Zn1 91.23(9) . . ?
Zn2 O9 Zn1 93.04(10) . . ?
Zn4 O9 H9 107(3) . . ?
Zn2 O9 H9 112(3) . . ?
Zn1 O9 H9 134(3) . . ?
Zn4 O10 Zn3 111.50(14) . . ?
Zn4 O10 H10 120(3) . . ?
Zn3 O10 H10 97(3) . . ?
Zn2 O11 Zn5 128.10(14) . . ?
Zn2 O11 H11 105(3) . . ?
Zn5 O11 H11 125(3) . . ?
C1 O1 C45 117.1(3) . . ?
C1 O1 Zn1 112.6(2) . . ?
C45 O1 Zn1 126.6(2) . . ?
C12 O2 Zn2 138.5(2) . . ?
C12 O2 Zn1 119.2(2) . . ?
Zn2 O2 Zn1 100.87(11) . . ?
C23 O3 Zn4 142.6(2) . . ?
C23 O3 Zn1 117.2(2) . . ?
Zn4 O3 Zn1 98.10(10) . . ?
C34 O4 Zn3 123.8(2) . . ?
C34 O4 Zn1 115.7(2) . . ?
Zn3 O4 Zn1 119.11(12) . . ?
C6 C1 C2 122.3(4) . . ?
C6 C1 O1 117.9(3) . . ?
C2 C1 O1 119.5(3) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C44 119.0(3) . . ?
C1 C2 C44 123.4(4) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C7 123.0(4) . . ?
C3 C4 C7 119.2(4) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 C11 122.5(4) . . ?
C5 C6 C11 119.7(4) . . ?
C8 C7 C10 109.3(4) . . ?
C8 C7 C9 108.6(4) . . ?
C10 C7 C9 108.2(4) . . ?
C8 C7 C4 110.4(4) . . ?
C10 C7 C4 111.2(4) . . ?
C9 C7 C4 109.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 112.3(3) . . ?
C13 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 120.7(4) . . ?
O2 C12 C13 119.1(3) . . ?
C17 C12 C13 120.1(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C11 120.5(4) . . ?
C12 C13 C11 120.3(3) . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 116.9(4) . . ?
C14 C15 C18 123.4(4) . . ?
C16 C15 C18 119.7(4) . . ?
C15 C16 C17 123.4(4) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C12 118.1(4) . . ?
C16 C17 C22 119.7(3) . . ?
C12 C17 C22 122.0(3) . . ?
C20 C18 C21 107.8(4) . . ?
C20 C18 C19 109.0(4) . . ?
C21 C18 C19 108.7(4) . . ?
C20 C18 C15 111.6(3) . . ?
C21 C18 C15 110.8(4) . . ?
C19 C18 C15 108.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 111.9(3) . . ?
C24 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C24 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C28 120.2(3) . . ?
O3 C23 C24 119.1(3) . . ?
C28 C23 C24 120.4(3) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C22 120.5(4) . . ?
C23 C24 C22 121.1(3) . . ?
C24 C25 C26 123.5(4) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 116.5(4) . . ?
C27 C26 C29 124.0(4) . . ?
C25 C26 C29 119.5(4) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 118.5(4) . . ?
C23 C28 C33 120.5(3) . . ?
C27 C28 C33 120.8(3) . . ?
C32 C29 C30 109.8(4) . . ?
C32 C29 C31 107.5(4) . . ?
C30 C29 C31 109.5(4) . . ?
C32 C29 C26 112.2(4) . . ?
C30 C29 C26 108.1(4) . . ?
C31 C29 C26 109.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.4(3) . . ?
C35 C33 H33A 109.1 . . ?
C28 C33 H33A 109.1 . . ?
C35 C33 H33B 109.1 . . ?
C28 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C35 122.1(3) . . ?
O4 C34 C39 118.9(3) . . ?
C35 C34 C39 118.9(3) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C33 118.6(3) . . ?
C34 C35 C33 122.3(3) . . ?
C37 C36 C35 123.4(4) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C36 C37 C38 116.5(3) . . ?
C36 C37 C40 123.6(3) . . ?
C38 C37 C40 119.9(4) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 C44 120.2(3) . . ?
C34 C39 C44 120.2(3) . . ?
C41 C40 C37 112.1(3) . . ?
C41 C40 C43 109.0(4) . . ?
C37 C40 C43 108.3(3) . . ?
C41 C40 C42 108.1(4) . . ?
C37 C40 C42 109.9(3) . . ?
C43 C40 C42 109.4(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.7(3) . . ?
C39 C44 H44A 109.3 . . ?
C2 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C2 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
O1 C45 C46 116.3(3) . . ?
O1 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
O1 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 108.5(4) . . ?
C45 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C46 115.5(4) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 112.5(4) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O5 C94 116.7(3) . . ?
C50 O5 Zn5 114.3(2) . . ?
C94 O5 Zn5 126.9(2) . . ?
C61 O6 Zn6 124.1(2) . . ?
C61 O6 Zn5 134.9(2) . . ?
Zn6 O6 Zn5 100.23(10) . . ?
C72 O7 Zn4 125.7(2) . . ?
C72 O7 Zn5 116.2(2) . . ?
Zn4 O7 Zn5 116.33(12) . . ?
C83 O8 Zn6 124.5(2) . . ?
C83 O8 Zn5 132.6(2) . . ?
Zn6 O8 Zn5 102.04(11) . . ?
O5 C50 C51 120.2(3) . . ?
O5 C50 C55 117.7(3) . . ?
C51 C50 C55 121.9(4) . . ?
C52 C51 C50 117.0(3) . . ?
C52 C51 C93 119.6(3) . . ?
C50 C51 C93 123.3(4) . . ?
C53 C52 C51 123.0(4) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C54 C53 C52 116.8(4) . . ?
C54 C53 C56 120.1(3) . . ?
C52 C53 C56 123.1(4) . . ?
C55 C54 C53 123.6(4) . . ?
C55 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C54 C55 C50 117.3(3) . . ?
C54 C55 C60 120.1(3) . . ?
C50 C55 C60 122.6(3) . . ?
C59 C56 C58 108.8(4) . . ?
C59 C56 C53 112.3(3) . . ?
C58 C56 C53 108.9(3) . . ?
C59 C56 C57 107.8(4) . . ?
C58 C56 C57 108.8(4) . . ?
C53 C56 C57 110.3(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C55 117.2(3) . . ?
C62 C60 H60A 108.0 . . ?
C55 C60 H60A 108.0 . . ?
C62 C60 H60B 108.0 . . ?
C55 C60 H60B 108.0 . . ?
H60A C60 H60B 107.2 . . ?
O6 C61 C66 120.7(3) . . ?
O6 C61 C62 118.1(3) . . ?
C66 C61 C62 121.2(3) . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C60 121.0(3) . . ?
C61 C62 C60 120.1(3) . . ?
C62 C63 C64 122.2(3) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 117.6(3) . . ?
C65 C64 C67 122.6(3) . . ?
C63 C64 C67 119.6(3) . . ?
C64 C65 C66 122.5(3) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C61 C66 C65 118.1(3) . . ?
C61 C66 C71 121.8(3) . . ?
C65 C66 C71 119.6(3) . . ?
C68 C67 C70 108.2(4) . . ?
C68 C67 C69 109.3(4) . . ?
C70 C67 C69 107.7(4) . . ?
C68 C67 C64 110.8(3) . . ?
C70 C67 C64 112.5(3) . . ?
C69 C67 C64 108.3(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C66 118.7(3) . . ?
C73 C71 H71A 107.6 . . ?
C66 C71 H71A 107.6 . . ?
C73 C71 H71B 107.6 . . ?
C66 C71 H71B 107.6 . . ?
H71A C71 H71B 107.1 . . ?
O7 C72 C73 119.7(3) . . ?
O7 C72 C77 120.5(3) . . ?
C73 C72 C77 119.7(3) . . ?
C74 C73 C72 118.6(3) . . ?
C74 C73 C71 120.0(3) . . ?
C72 C73 C71 121.3(3) . . ?
C75 C74 C73 123.0(3) . . ?
C75 C74 H74 118.5 . . ?
C73 C74 H74 118.5 . . ?
C76 C75 C74 116.8(3) . . ?
C76 C75 C78 121.5(3) . . ?
C74 C75 C78 121.6(3) . . ?
C77 C76 C75 123.1(3) . . ?
C77 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C76 C77 C72 118.6(3) . . ?
C76 C77 C82 120.9(3) . . ?
C72 C77 C82 120.5(3) . . ?
C79 C78 C80 108.2(3) . . ?
C79 C78 C81 108.9(3) . . ?
C80 C78 C81 108.3(4) . . ?
C79 C78 C75 108.3(3) . . ?
C80 C78 C75 111.9(3) . . ?
C81 C78 C75 111.2(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 C84 117.9(3) . . ?
C77 C82 H82A 107.8 . . ?
C84 C82 H82A 107.8 . . ?
C77 C82 H82B 107.8 . . ?
C84 C82 H82B 107.8 . . ?
H82A C82 H82B 107.2 . . ?
O8 C83 C84 119.9(3) . . ?
O8 C83 C88 118.0(3) . . ?
C84 C83 C88 122.1(3) . . ?
C83 C84 C85 117.9(4) . . ?
C83 C84 C82 121.3(3) . . ?
C85 C84 C82 120.4(3) . . ?
C86 C85 C84 122.3(4) . . ?
C86 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
C85 C86 C87 117.9(4) . . ?
C85 C86 C89 122.5(4) . . ?
C87 C86 C89 119.6(4) . . ?
C86 C87 C88 122.7(4) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C83 117.2(3) . . ?
C87 C88 C93 120.2(3) . . ?
C83 C88 C93 122.1(3) . . ?
C91 C89 C90 108.3(5) . . ?
C91 C89 C92 108.7(6) . . ?
C90 C89 C92 109.3(5) . . ?
C91 C89 C86 110.4(4) . . ?
C90 C89 C86 111.6(4) . . ?
C92 C89 C86 108.5(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 C51 120.7(3) . . ?
C88 C93 H93A 107.2 . . ?
C51 C93 H93A 107.2 . . ?
C88 C93 H93B 107.2 . . ?
C51 C93 H93B 107.2 . . ?
H93A C93 H93B 106.8 . . ?
O5 C94 C95 111.8(3) . . ?
O5 C94 H94A 109.2 . . ?
C95 C94 H94A 109.2 . . ?
O5 C94 H94B 109.2 . . ?
C95 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 C96 112.6(4) . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C97 C96 C95 112.7(4) . . ?
C97 C96 H96A 109.0 . . ?
C95 C96 H96A 109.0 . . ?
C97 C96 H96B 109.0 . . ?
C95 C96 H96B 109.0 . . ?
H96A C96 H96B 107.8 . . ?
C96 C97 C98 113.4(5) . . ?
C96 C97 H97A 108.9 . . ?
C98 C97 H97A 108.9 . . ?
C96 C97 H97B 108.9 . . ?
C98 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C104 C99 C100 113.7(4) . . ?
C104 C99 Zn3 124.8(3) . . ?
C100 C99 Zn3 121.5(3) . . ?
F1 C100 C101 116.1(4) . . ?
F1 C100 C99 120.1(4) . . ?
C101 C100 C99 123.7(4) . . ?
F2 C101 C102 119.9(4) . . ?
F2 C101 C100 120.5(4) . . ?
C102 C101 C100 119.7(4) . . ?
F3 C102 C101 120.5(5) . . ?
F3 C102 C103 120.0(4) . . ?
C101 C102 C103 119.5(4) . . ?
F4 C103 C102 120.1(4) . . ?
F4 C103 C104 121.4(4) . . ?
C102 C103 C104 118.6(4) . . ?
F5 C104 C99 119.2(4) . . ?
F5 C104 C103 115.9(4) . . ?
C99 C104 C103 124.9(4) . . ?
C110 C105 C106 114.7(4) . . ?
C110 C105 Zn2 121.4(3) . . ?
C106 C105 Zn2 123.9(3) . . ?
F6 C106 C107 116.0(4) . . ?
F6 C106 C105 119.9(4) . . ?
C107 C106 C105 124.0(4) . . ?
F7 C107 C108 119.2(4) . . ?
F7 C107 C106 121.9(5) . . ?
C108 C107 C106 118.9(4) . . ?
F8 C108 C107 120.1(5) . . ?
F8 C108 C109 120.4(5) . . ?
C107 C108 C109 119.5(4) . . ?
F9 C109 C108 119.7(4) . . ?
F9 C109 C110 121.4(4) . . ?
C108 C109 C110 118.9(4) . . ?
F10 C110 C105 119.6(4) . . ?
F10 C110 C109 116.4(4) . . ?
C105 C110 C109 124.0(4) . . ?
C112 C111 C116 115.0(4) . . ?
C112 C111 Zn6 123.9(3) . . ?
C116 C111 Zn6 121.1(3) . . ?
F11 C112 C111 119.6(4) . . ?
F11 C112 C113 117.1(4) . . ?
C111 C112 C113 123.3(4) . . ?
F12 C113 C114 119.5(4) . . ?
F12 C113 C112 121.1(5) . . ?
C114 C113 C112 119.5(4) . . ?
F13 C114 C115 120.7(4) . . ?
F13 C114 C113 119.7(4) . . ?
C115 C114 C113 119.5(4) . . ?
F14 C115 C114 120.7(4) . . ?
F14 C115 C116 120.2(4) . . ?
C114 C115 C116 119.1(4) . . ?
F15 C116 C111 119.4(4) . . ?
F15 C116 C115 117.0(4) . . ?
C111 C116 C115 123.6(4) . . ?
C117 N1 Zn1 172.5(3) . . ?
N1 C117 C118 179.0(5) . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C119 N2 Zn3 158.0(4) . . ?
N2 C119 C120 179.3(5) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C121 N3 Zn5 155.6(4) . . ?
N3 C121 C122 179.5(6) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N4 C123 C124 179.6(7) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N5 C125 C126 178.5(6) . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
N6 C127 C128 174.9(12) . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 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
C45 O1 C1 C6 -111.5(4) . . . . ?
Zn1 O1 C1 C6 88.8(3) . . . . ?
C45 O1 C1 C2 75.4(4) . . . . ?
Zn1 O1 C1 C2 -84.3(3) . . . . ?
C6 C1 C2 C3 6.5(5) . . . . ?
O1 C1 C2 C3 179.2(3) . . . . ?
C6 C1 C2 C44 -169.4(3) . . . . ?
O1 C1 C2 C44 3.3(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C44 C2 C3 C4 174.7(3) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C2 C3 C4 C7 176.4(3) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C7 C4 C5 C6 -176.7(4) . . . . ?
C2 C1 C6 C5 -6.8(5) . . . . ?
O1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C11 169.4(3) . . . . ?
O1 C1 C6 C11 -3.5(5) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C4 C5 C6 C11 -174.2(3) . . . . ?
C5 C4 C7 C8 -125.5(4) . . . . ?
C3 C4 C7 C8 55.3(5) . . . . ?
C5 C4 C7 C10 -4.0(5) . . . . ?
C3 C4 C7 C10 176.8(4) . . . . ?
C5 C4 C7 C9 115.3(5) . . . . ?
C3 C4 C7 C9 -64.0(5) . . . . ?
C1 C6 C11 C13 -95.8(4) . . . . ?
C5 C6 C11 C13 80.3(4) . . . . ?
Zn2 O2 C12 C17 -80.0(5) . . . . ?
Zn1 O2 C12 C17 83.1(4) . . . . ?
Zn2 O2 C12 C13 104.1(4) . . . . ?
Zn1 O2 C12 C13 -92.8(3) . . . . ?
O2 C12 C13 C14 178.3(3) . . . . ?
C17 C12 C13 C14 2.4(5) . . . . ?
O2 C12 C13 C11 2.2(5) . . . . ?
C17 C12 C13 C11 -173.7(3) . . . . ?
C6 C11 C13 C14 -84.1(4) . . . . ?
C6 C11 C13 C12 91.9(4) . . . . ?
C12 C13 C14 C15 -1.8(6) . . . . ?
C11 C13 C14 C15 174.2(4) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C14 C15 C18 -179.4(4) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C18 C15 C16 C17 -179.1(4) . . . . ?
C15 C16 C17 C12 -1.1(6) . . . . ?
C15 C16 C17 C22 -176.8(3) . . . . ?
O2 C12 C17 C16 -176.8(3) . . . . ?
C13 C12 C17 C16 -1.0(5) . . . . ?
O2 C12 C17 C22 -1.2(5) . . . . ?
C13 C12 C17 C22 174.6(3) . . . . ?
C14 C15 C18 C20 -11.8(6) . . . . ?
C16 C15 C18 C20 168.9(4) . . . . ?
C14 C15 C18 C21 -131.9(4) . . . . ?
C16 C15 C18 C21 48.9(5) . . . . ?
C14 C15 C18 C19 108.5(4) . . . . ?
C16 C15 C18 C19 -70.7(5) . . . . ?
C16 C17 C22 C24 80.7(4) . . . . ?
C12 C17 C22 C24 -94.8(4) . . . . ?
Zn4 O3 C23 C28 -71.7(5) . . . . ?
Zn1 O3 C23 C28 87.1(4) . . . . ?
Zn4 O3 C23 C24 114.4(4) . . . . ?
Zn1 O3 C23 C24 -86.8(4) . . . . ?
O3 C23 C24 C25 178.5(3) . . . . ?
C28 C23 C24 C25 4.7(6) . . . . ?
O3 C23 C24 C22 2.7(6) . . . . ?
C28 C23 C24 C22 -171.1(3) . . . . ?
C17 C22 C24 C25 -80.9(4) . . . . ?
C17 C22 C24 C23 94.8(4) . . . . ?
C23 C24 C25 C26 -3.3(6) . . . . ?
C22 C24 C25 C26 172.6(4) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C24 C25 C26 C29 -178.9(4) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C29 C26 C27 C28 -179.8(4) . . . . ?
O3 C23 C28 C27 -177.3(3) . . . . ?
C24 C23 C28 C27 -3.5(6) . . . . ?
O3 C23 C28 C33 -1.7(5) . . . . ?
C24 C23 C28 C33 172.0(4) . . . . ?
C26 C27 C28 C23 0.8(6) . . . . ?
C26 C27 C28 C33 -174.7(4) . . . . ?
C27 C26 C29 C32 -9.6(6) . . . . ?
C25 C26 C29 C32 169.9(4) . . . . ?
C27 C26 C29 C30 111.6(5) . . . . ?
C25 C26 C29 C30 -68.9(5) . . . . ?
C27 C26 C29 C31 -129.0(5) . . . . ?
C25 C26 C29 C31 50.5(5) . . . . ?
C23 C28 C33 C35 -93.4(4) . . . . ?
C27 C28 C33 C35 82.0(4) . . . . ?
Zn3 O4 C34 C35 82.1(4) . . . . ?
Zn1 O4 C34 C35 -84.2(4) . . . . ?
Zn3 O4 C34 C39 -101.4(4) . . . . ?
Zn1 O4 C34 C39 92.3(3) . . . . ?
O4 C34 C35 C36 179.0(3) . . . . ?
C39 C34 C35 C36 2.5(5) . . . . ?
O4 C34 C35 C33 3.0(6) . . . . ?
C39 C34 C35 C33 -173.5(3) . . . . ?
C28 C33 C35 C36 -82.6(4) . . . . ?
C28 C33 C35 C34 93.5(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C33 C35 C36 C37 176.2(4) . . . . ?
C35 C36 C37 C38 -1.7(6) . . . . ?
C35 C36 C37 C40 176.2(4) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C40 C37 C38 C39 -177.2(4) . . . . ?
C37 C38 C39 C34 1.8(6) . . . . ?
C37 C38 C39 C44 -175.2(4) . . . . ?
O4 C34 C39 C38 180.0(3) . . . . ?
C35 C34 C39 C38 -3.4(5) . . . . ?
O4 C34 C39 C44 -3.1(5) . . . . ?
C35 C34 C39 C44 173.5(3) . . . . ?
C36 C37 C40 C41 7.6(6) . . . . ?
C38 C37 C40 C41 -174.6(4) . . . . ?
C36 C37 C40 C43 -112.7(4) . . . . ?
C38 C37 C40 C43 65.2(5) . . . . ?
C36 C37 C40 C42 127.9(4) . . . . ?
C38 C37 C40 C42 -54.3(5) . . . . ?
C38 C39 C44 C2 83.1(4) . . . . ?
C34 C39 C44 C2 -93.8(4) . . . . ?
C3 C2 C44 C39 -79.3(4) . . . . ?
C1 C2 C44 C39 96.5(4) . . . . ?
C1 O1 C45 C46 67.3(5) . . . . ?
Zn1 O1 C45 C46 -136.1(3) . . . . ?
O1 C45 C46 C47 173.0(3) . . . . ?
C45 C46 C47 C48 176.7(4) . . . . ?
C46 C47 C48 C49 175.4(4) . . . . ?
O10 Zn4 O7 C72 -57.9(3) . . . . ?
O3 Zn4 O7 C72 82.5(3) . . . . ?
O9 Zn4 O7 C72 -178.9(3) . . . . ?
Zn1 Zn4 O7 C72 132.0(2) . . . . ?
O10 Zn4 O7 Zn5 137.85(13) . . . . ?
O3 Zn4 O7 Zn5 -81.72(15) . . . . ?
O9 Zn4 O7 Zn5 16.83(16) . . . . ?
Zn1 Zn4 O7 Zn5 -32.3(2) . . . . ?
C94 O5 C50 C51 76.2(4) . . . . ?
Zn5 O5 C50 C51 -88.1(3) . . . . ?
C94 O5 C50 C55 -108.4(4) . . . . ?
Zn5 O5 C50 C55 87.3(3) . . . . ?
O5 C50 C51 C52 -177.8(3) . . . . ?
C55 C50 C51 C52 7.0(5) . . . . ?
O5 C50 C51 C93 0.4(5) . . . . ?
C55 C50 C51 C93 -174.8(3) . . . . ?
C50 C51 C52 C53 -2.1(5) . . . . ?
C93 C51 C52 C53 179.7(3) . . . . ?
C51 C52 C53 C54 -3.5(5) . . . . ?
C51 C52 C53 C56 172.7(3) . . . . ?
C52 C53 C54 C55 4.6(5) . . . . ?
C56 C53 C54 C55 -171.8(3) . . . . ?
C53 C54 C55 C50 0.0(5) . . . . ?
C53 C54 C55 C60 178.6(3) . . . . ?
O5 C50 C55 C54 178.6(3) . . . . ?
C51 C50 C55 C54 -6.1(5) . . . . ?
O5 C50 C55 C60 0.1(5) . . . . ?
C51 C50 C55 C60 175.4(3) . . . . ?
C54 C53 C56 C59 -176.7(4) . . . . ?
C52 C53 C56 C59 7.2(5) . . . . ?
C54 C53 C56 C58 62.8(5) . . . . ?
C52 C53 C56 C58 -113.3(4) . . . . ?
C54 C53 C56 C57 -56.5(5) . . . . ?
C52 C53 C56 C57 127.4(4) . . . . ?
C54 C55 C60 C62 77.0(4) . . . . ?
C50 C55 C60 C62 -104.5(4) . . . . ?
Zn6 O6 C61 C66 83.5(4) . . . . ?
Zn5 O6 C61 C66 -84.4(4) . . . . ?
Zn6 O6 C61 C62 -98.1(3) . . . . ?
Zn5 O6 C61 C62 94.1(4) . . . . ?
O6 C61 C62 C63 179.7(3) . . . . ?
C66 C61 C62 C63 -1.8(6) . . . . ?
O6 C61 C62 C60 -9.0(5) . . . . ?
C66 C61 C62 C60 169.5(4) . . . . ?
C55 C60 C62 C63 -137.3(4) . . . . ?
C55 C60 C62 C61 51.6(5) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C60 C62 C63 C64 -171.1(4) . . . . ?
C62 C63 C64 C65 1.0(6) . . . . ?
C62 C63 C64 C67 177.0(4) . . . . ?
C63 C64 C65 C66 -0.6(6) . . . . ?
C67 C64 C65 C66 -176.4(4) . . . . ?
O6 C61 C66 C65 -179.4(3) . . . . ?
C62 C61 C66 C65 2.2(6) . . . . ?
O6 C61 C66 C71 8.1(6) . . . . ?
C62 C61 C66 C71 -170.3(3) . . . . ?
C64 C65 C66 C61 -1.0(6) . . . . ?
C64 C65 C66 C71 171.7(4) . . . . ?
C65 C64 C67 C68 -130.0(4) . . . . ?
C63 C64 C67 C68 54.3(5) . . . . ?
C65 C64 C67 C70 -8.7(6) . . . . ?
C63 C64 C67 C70 175.6(4) . . . . ?
C65 C64 C67 C69 110.2(4) . . . . ?
C63 C64 C67 C69 -65.6(5) . . . . ?
C61 C66 C71 C73 -46.1(5) . . . . ?
C65 C66 C71 C73 141.5(4) . . . . ?
Zn4 O7 C72 C73 104.3(3) . . . . ?
Zn5 O7 C72 C73 -91.5(3) . . . . ?
Zn4 O7 C72 C77 -79.7(4) . . . . ?
Zn5 O7 C72 C77 84.6(3) . . . . ?
O7 C72 C73 C74 -178.0(3) . . . . ?
C77 C72 C73 C74 6.0(5) . . . . ?
O7 C72 C73 C71 -1.5(5) . . . . ?
C77 C72 C73 C71 -177.5(3) . . . . ?
C66 C71 C73 C74 -85.6(4) . . . . ?
C66 C71 C73 C72 97.9(4) . . . . ?
C72 C73 C74 C75 -1.4(5) . . . . ?
C71 C73 C74 C75 -178.0(3) . . . . ?
C73 C74 C75 C76 -2.7(5) . . . . ?
C73 C74 C75 C78 173.7(3) . . . . ?
C74 C75 C76 C77 2.4(5) . . . . ?
C78 C75 C76 C77 -174.0(3) . . . . ?
C75 C76 C77 C72 2.0(5) . . . . ?
C75 C76 C77 C82 179.2(3) . . . . ?
O7 C72 C77 C76 177.7(3) . . . . ?
C73 C72 C77 C76 -6.3(5) . . . . ?
O7 C72 C77 C82 0.5(5) . . . . ?
C73 C72 C77 C82 176.5(3) . . . . ?
C76 C75 C78 C79 84.8(4) . . . . ?
C74 C75 C78 C79 -91.4(4) . . . . ?
C76 C75 C78 C80 -156.1(4) . . . . ?
C74 C75 C78 C80 27.7(5) . . . . ?
C76 C75 C78 C81 -34.8(5) . . . . ?
C74 C75 C78 C81 149.0(4) . . . . ?
C76 C77 C82 C84 80.5(4) . . . . ?
C72 C77 C82 C84 -102.4(4) . . . . ?
Zn6 O8 C83 C84 -87.1(4) . . . . ?
Zn5 O8 C83 C84 80.3(4) . . . . ?
Zn6 O8 C83 C88 92.9(4) . . . . ?
Zn5 O8 C83 C88 -99.7(4) . . . . ?
O8 C83 C84 C85 -179.8(3) . . . . ?
C88 C83 C84 C85 0.2(6) . . . . ?
O8 C83 C84 C82 -6.9(6) . . . . ?
C88 C83 C84 C82 173.1(4) . . . . ?
C77 C82 C84 C83 49.4(5) . . . . ?
C77 C82 C84 C85 -137.9(4) . . . . ?
C83 C84 C85 C86 0.1(6) . . . . ?
C82 C84 C85 C86 -172.8(4) . . . . ?
C84 C85 C86 C87 -1.3(6) . . . . ?
C84 C85 C86 C89 177.0(4) . . . . ?
C85 C86 C87 C88 2.2(6) . . . . ?
C89 C86 C87 C88 -176.1(4) . . . . ?
C86 C87 C88 C83 -1.9(6) . . . . ?
C86 C87 C88 C93 169.7(4) . . . . ?
O8 C83 C88 C87 -179.4(3) . . . . ?
C84 C83 C88 C87 0.7(6) . . . . ?
O8 C83 C88 C93 9.2(5) . . . . ?
C84 C83 C88 C93 -170.7(4) . . . . ?
C85 C86 C89 C91 -120.6(6) . . . . ?
C87 C86 C89 C91 57.5(7) . . . . ?
C85 C86 C89 C90 -0.1(7) . . . . ?
C87 C86 C89 C90 178.0(5) . . . . ?
C85 C86 C89 C92 120.4(5) . . . . ?
C87 C86 C89 C92 -61.5(6) . . . . ?
C87 C88 C93 C51 144.0(4) . . . . ?
C83 C88 C93 C51 -44.9(5) . . . . ?
C52 C51 C93 C88 -86.3(4) . . . . ?
C50 C51 C93 C88 95.6(5) . . . . ?
C50 O5 C94 C95 122.8(4) . . . . ?
Zn5 O5 C94 C95 -75.2(4) . . . . ?
O5 C94 C95 C96 176.8(3) . . . . ?
C94 C95 C96 C97 166.9(4) . . . . ?
C95 C96 C97 C98 -179.1(4) . . . . ?
C104 C99 C100 F1 -179.7(4) . . . . ?
Zn3 C99 C100 F1 0.1(6) . . . . ?
C104 C99 C100 C101 0.1(6) . . . . ?
Zn3 C99 C100 C101 179.9(3) . . . . ?
F1 C100 C101 F2 -0.8(6) . . . . ?
C99 C100 C101 F2 179.4(4) . . . . ?
F1 C100 C101 C102 179.5(4) . . . . ?
C99 C100 C101 C102 -0.3(7) . . . . ?
F2 C101 C102 F3 0.5(7) . . . . ?
C100 C101 C102 F3 -179.8(4) . . . . ?
F2 C101 C102 C103 -179.3(4) . . . . ?
C100 C101 C102 C103 0.4(7) . . . . ?
F3 C102 C103 F4 1.2(7) . . . . ?
C101 C102 C103 F4 -179.1(4) . . . . ?
F3 C102 C103 C104 179.9(4) . . . . ?
C101 C102 C103 C104 -0.3(7) . . . . ?
C100 C99 C104 F5 178.4(4) . . . . ?
Zn3 C99 C104 F5 -1.4(6) . . . . ?
C100 C99 C104 C103 0.0(7) . . . . ?
Zn3 C99 C104 C103 -179.8(4) . . . . ?
F4 C103 C104 F5 0.4(6) . . . . ?
C102 C103 C104 F5 -178.4(4) . . . . ?
F4 C103 C104 C99 178.8(4) . . . . ?
C102 C103 C104 C99 0.1(7) . . . . ?
C110 C105 C106 F6 -178.1(4) . . . . ?
Zn2 C105 C106 F6 1.0(6) . . . . ?
C110 C105 C106 C107 0.1(6) . . . . ?
Zn2 C105 C106 C107 179.2(3) . . . . ?
F6 C106 C107 F7 -1.9(6) . . . . ?
C105 C106 C107 F7 179.8(4) . . . . ?
F6 C106 C107 C108 178.3(4) . . . . ?
C105 C106 C107 C108 0.1(7) . . . . ?
F7 C107 C108 F8 0.0(7) . . . . ?
C106 C107 C108 F8 179.7(4) . . . . ?
F7 C107 C108 C109 179.3(4) . . . . ?
C106 C107 C108 C109 -1.0(7) . . . . ?
F8 C108 C109 F9 -0.1(7) . . . . ?
C107 C108 C109 F9 -179.4(4) . . . . ?
F8 C108 C109 C110 -179.1(4) . . . . ?
C107 C108 C109 C110 1.6(7) . . . . ?
C106 C105 C110 F10 179.8(4) . . . . ?
Zn2 C105 C110 F10 0.7(6) . . . . ?
C106 C105 C110 C109 0.6(7) . . . . ?
Zn2 C105 C110 C109 -178.5(4) . . . . ?
F9 C109 C110 F10 0.4(7) . . . . ?
C108 C109 C110 F10 179.3(4) . . . . ?
F9 C109 C110 C105 179.6(4) . . . . ?
C108 C109 C110 C105 -1.5(7) . . . . ?
C116 C111 C112 F11 -180.0(4) . . . . ?
Zn6 C111 C112 F11 1.9(6) . . . . ?
C116 C111 C112 C113 0.9(6) . . . . ?
Zn6 C111 C112 C113 -177.2(4) . . . . ?
F11 C112 C113 F12 -1.3(7) . . . . ?
C111 C112 C113 F12 177.8(4) . . . . ?
F11 C112 C113 C114 -179.8(4) . . . . ?
C111 C112 C113 C114 -0.7(7) . . . . ?
F12 C113 C114 F13 1.4(7) . . . . ?
C112 C113 C114 F13 180.0(4) . . . . ?
F12 C113 C114 C115 -178.5(4) . . . . ?
C112 C113 C114 C115 0.1(7) . . . . ?
F13 C114 C115 F14 0.7(7) . . . . ?
C113 C114 C115 F14 -179.4(4) . . . . ?
F13 C114 C115 C116 -179.7(4) . . . . ?
C113 C114 C115 C116 0.2(7) . . . . ?
C112 C111 C116 F15 179.3(4) . . . . ?
Zn6 C111 C116 F15 -2.6(5) . . . . ?
C112 C111 C116 C115 -0.6(6) . . . . ?
Zn6 C111 C116 C115 177.5(3) . . . . ?
F14 C115 C116 F15 -0.2(6) . . . . ?
C114 C115 C116 F15 -179.8(4) . . . . ?
F14 C115 C116 C111 179.6(4) . . . . ?
C114 C115 C116 C111 0.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9 F5 0.834(18) 2.28(2) 3.073(4) 158(4) . yes
O9 H9 F6 0.834(18) 2.72(3) 3.267(3) 125(3) . yes
O10 H10 N5 0.810(19) 2.08(2) 2.881(5) 169(4) . yes
O11 H11 N4 0.807(19) 2.19(2) 2.989(5) 174(4) . yes
C122 H12E F4 0.98 2.45 3.392(6) 160.9 . yes
C126 H12J O10 0.98 2.50 3.383(6) 149.2 2_666 yes
C128 H12M F12 0.98 2.58 3.104(9) 113.2 . yes
C128 H12O F2 0.98 2.41 3.292(9) 149.6 1_645 yes

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.088

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_4dot4point5MeCN
_database_code_depnum_ccdc_archive 'CCDC 2133117'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_4dot4point5MeCN     
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: ...Consequence of disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H158 O10 Zn3, 4.5(C2 H3 N)'
_chemical_formula_sum            'C121 H171.50 N4.50 O10 Zn3'
_chemical_formula_weight         2045.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.71849(16)
_cell_length_b                   17.62314(17)
_cell_length_c                   25.3027(3)
_cell_angle_alpha                70.0705(10)
_cell_angle_beta                 84.4086(10)
_cell_angle_gamma                81.2304(9)
_cell_volume                     5676.87(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48906
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      69.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector  
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            105494
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         70.653
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             21180
_reflns_number_gt                18602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²+6.7605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21180
_refine_ls_number_parameters     1455
_refine_ls_number_restraints     1054
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51628(4) 0.54843(3) 0.80623(2) 0.04893(15) Uani 1 1 d . . . . .
Zn2 Zn 0.47006(3) 0.72147(3) 0.80064(2) 0.04142(13) Uani 1 1 d . . . . .
Zn3 Zn 0.42217(3) 0.89318(3) 0.79723(2) 0.04449(14) Uani 1 1 d . . . . .
O1 O 0.36766(17) 0.52408(15) 0.79352(11) 0.0486(5) Uani 1 1 d D U . . .
C45 C 0.2733(3) 0.5476(3) 0.81909(18) 0.0597(9) Uani 1 1 d D U . . .
H45A H 0.229975 0.583525 0.788923 0.072 Uiso 1 1 calc R U . . .
H45B H 0.284554 0.579377 0.843041 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2219(4) 0.4780(3) 0.8536(2) 0.0837(14) Uani 1 1 d D U . . .
H46A H 0.264935 0.442006 0.883872 0.100 Uiso 1 1 calc R U . . .
H46B H 0.210255 0.446197 0.829719 0.100 Uiso 1 1 calc R U . . .
C47 C 0.1222(4) 0.5045(5) 0.8802(3) 0.1086(19) Uani 1 1 d D U . . .
H47A H 0.136790 0.524546 0.910337 0.130 Uiso 0.539(10) 1 calc R U P A 1
H47B H 0.088289 0.551463 0.851029 0.130 Uiso 0.539(10) 1 calc R U P A 1
H47C H 0.094940 0.454834 0.905122 0.130 Uiso 0.461(10) 1 calc R U P A 2
H47D H 0.135241 0.535423 0.904366 0.130 Uiso 0.461(10) 1 calc R U P A 2
C48 C 0.0516(12) 0.4453(11) 0.9044(9) 0.173(7) Uani 0.539(10) 1 d D U P A 1
H48A H 0.027464 0.429648 0.874501 0.208 Uiso 0.539(10) 1 calc R U P A 1
H48B H -0.005697 0.469281 0.923034 0.208 Uiso 0.539(10) 1 calc R U P A 1
C49 C 0.105(2) 0.3717(13) 0.9469(11) 0.254(14) Uani 0.539(10) 1 d D U P A 1
H49A H 0.059422 0.331032 0.963787 0.381 Uiso 0.539(10) 1 calc R U P A 1
H49B H 0.161239 0.348483 0.927974 0.381 Uiso 0.539(10) 1 calc R U P A 1
H49C H 0.128211 0.387958 0.976311 0.381 Uiso 0.539(10) 1 calc R U P A 1
C48X C 0.0436(10) 0.5556(10) 0.8404(7) 0.115(4) Uani 0.461(10) 1 d D U P A 2
H48C H 0.068044 0.607665 0.817751 0.139 Uiso 0.461(10) 1 calc R U P A 2
H48D H -0.015658 0.568539 0.862956 0.139 Uiso 0.461(10) 1 calc R U P A 2
C49X C 0.0133(12) 0.5165(11) 0.8006(8) 0.130(6) Uani 0.461(10) 1 d D U P A 2
H49D H -0.037611 0.553737 0.776523 0.194 Uiso 0.461(10) 1 calc R U P A 2
H49E H 0.070886 0.504891 0.777181 0.194 Uiso 0.461(10) 1 calc R U P A 2
H49F H -0.012996 0.465680 0.822483 0.194 Uiso 0.461(10) 1 calc R U P A 2
O2 O 0.56354(19) 0.43865(15) 0.82616(12) 0.0552(6) Uani 1 1 d . . . . .
O3 O 0.68708(18) 0.57501(15) 0.79934(11) 0.0510(6) Uani 1 1 d D U . . .
C50 C 0.7486(4) 0.5929(3) 0.8356(2) 0.0723(11) Uani 1 1 d D U . . .
H50A H 0.764751 0.649166 0.817049 0.087 Uiso 0.628(6) 1 calc R U P B -1
H50B H 0.811413 0.555886 0.839063 0.087 Uiso 0.628(6) 1 calc R U P B -1
H50C H 0.782354 0.639420 0.811228 0.087 Uiso 0.372(6) 1 calc R U P B -2
H50D H 0.702871 0.613767 0.861693 0.087 Uiso 0.372(6) 1 calc R U P B -2
C51 C 0.7057(5) 0.5856(5) 0.8932(3) 0.0699(17) Uani 0.628(6) 1 d D U P B -1
H51A H 0.673827 0.535211 0.907918 0.084 Uiso 0.628(6) 1 calc R U P B -1
H51B H 0.653281 0.631979 0.890275 0.084 Uiso 0.628(6) 1 calc R U P B -1
C52 C 0.7780(6) 0.5837(5) 0.9361(3) 0.081(2) Uani 0.628(6) 1 d D U P B -1
H52A H 0.739421 0.585473 0.970925 0.097 Uiso 0.628(6) 1 calc R U P B -1
H52B H 0.820874 0.530798 0.945562 0.097 Uiso 0.628(6) 1 calc R U P B -1
C53 C 0.8437(10) 0.6507(7) 0.9189(5) 0.123(4) Uani 0.628(6) 1 d D U P B -1
H53A H 0.801862 0.704039 0.907742 0.148 Uiso 0.628(6) 1 calc R U P B -1
H53B H 0.886173 0.647172 0.885604 0.148 Uiso 0.628(6) 1 calc R U P B -1
C54 C 0.9091(10) 0.6461(8) 0.9656(6) 0.132(5) Uani 0.628(6) 1 d D U P B -1
H54A H 0.949850 0.690635 0.952212 0.199 Uiso 0.628(6) 1 calc R U P B -1
H54B H 0.867482 0.650755 0.998391 0.199 Uiso 0.628(6) 1 calc R U P B -1
H54C H 0.951829 0.593864 0.976244 0.199 Uiso 0.628(6) 1 calc R U P B -1
C51X C 0.8195(12) 0.5391(10) 0.8679(8) 0.110(4) Uani 0.372(6) 1 d D U P B -2
H51C H 0.862020 0.511470 0.844225 0.132 Uiso 0.372(6) 1 calc R U P B -2
H51D H 0.786834 0.497013 0.898020 0.132 Uiso 0.372(6) 1 calc R U P B -2
C52X C 0.8841(16) 0.5764(13) 0.8947(10) 0.137(5) Uani 0.372(6) 1 d D U P B -2
H52C H 0.910644 0.621969 0.864424 0.165 Uiso 0.372(6) 1 calc R U P B -2
H52D H 0.840866 0.600512 0.920149 0.165 Uiso 0.372(6) 1 calc R U P B -2
C53X C 0.970(2) 0.5246(17) 0.9276(14) 0.200(9) Uani 0.372(6) 1 d D U P B -2
H53C H 1.002392 0.487473 0.907597 0.240 Uiso 0.372(6) 1 calc R U P B -2
H53D H 0.943924 0.490647 0.964753 0.240 Uiso 0.372(6) 1 calc R U P B -2
C54X C 1.046(2) 0.572(2) 0.9369(18) 0.250(16) Uani 0.372(6) 1 d D U P B -2
H54D H 1.099127 0.534430 0.958593 0.374 Uiso 0.372(6) 1 calc R U P B -2
H54E H 1.073141 0.605041 0.900409 0.374 Uiso 0.372(6) 1 calc R U P B -2
H54F H 1.014585 0.608219 0.957650 0.374 Uiso 0.372(6) 1 calc R U P B -2
O4 O 0.49861(17) 0.65820(14) 0.74821(10) 0.0430(5) Uani 1 1 d . . . . .
C1 C 0.3616(2) 0.5045(2) 0.74468(15) 0.0440(7) Uani 1 1 d . . . . .
C2 C 0.3387(2) 0.5673(2) 0.69444(15) 0.0418(7) Uani 1 1 d . . . . .
C3 C 0.3294(2) 0.5470(2) 0.64677(16) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.310746 0.589158 0.612923 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3468(2) 0.4664(2) 0.64704(16) 0.0455(8) Uani 1 1 d . . . . .
C5 C 0.3754(2) 0.4065(2) 0.69789(17) 0.0474(8) Uani 1 1 d . . . . .
H5 H 0.390262 0.351576 0.698866 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3828(2) 0.4236(2) 0.74664(16) 0.0464(8) Uani 1 1 d . . . . .
C7 C 0.3399(3) 0.4451(2) 0.59399(17) 0.0505(8) Uani 1 1 d D U . . .
C8 C 0.3071(4) 0.5202(3) 0.5421(2) 0.0584(13) Uani 0.767(6) 1 d D U P C 1
H8A H 0.352514 0.560870 0.534967 0.088 Uiso 0.767(6) 1 calc R U P C 1
H8B H 0.308021 0.503098 0.509064 0.088 Uiso 0.767(6) 1 calc R U P C 1
H8C H 0.240058 0.543924 0.549765 0.088 Uiso 0.767(6) 1 calc R U P C 1
C9 C 0.2671(4) 0.3848(3) 0.6029(2) 0.0572(13) Uani 0.767(6) 1 d D U P C 1
H9A H 0.264457 0.372454 0.568122 0.086 Uiso 0.767(6) 1 calc R U P C 1
H9B H 0.288322 0.334584 0.633306 0.086 Uiso 0.767(6) 1 calc R U P C 1
H9C H 0.201452 0.408198 0.612959 0.086 Uiso 0.767(6) 1 calc R U P C 1
C10 C 0.4434(4) 0.4085(4) 0.5767(3) 0.0655(15) Uani 0.767(6) 1 d D U P C 1
H10A H 0.490613 0.447426 0.570883 0.098 Uiso 0.767(6) 1 calc R U P C 1
H10B H 0.465315 0.357849 0.606508 0.098 Uiso 0.767(6) 1 calc R U P C 1
H10C H 0.439494 0.397141 0.541661 0.098 Uiso 0.767(6) 1 calc R U P C 1
C8X C 0.2301(9) 0.4674(12) 0.5822(9) 0.068(4) Uani 0.233(6) 1 d D U P C 2
H8D H 0.191333 0.434080 0.613785 0.102 Uiso 0.233(6) 1 calc R U P C 2
H8E H 0.210384 0.525088 0.577481 0.102 Uiso 0.233(6) 1 calc R U P C 2
H8F H 0.218359 0.457394 0.547680 0.102 Uiso 0.233(6) 1 calc R U P C 2
C9X C 0.3640(16) 0.3527(8) 0.6078(9) 0.076(5) Uani 0.233(6) 1 d D U P C 2
H9D H 0.317961 0.325197 0.637800 0.113 Uiso 0.233(6) 1 calc R U P C 2
H9E H 0.357817 0.338598 0.574095 0.113 Uiso 0.233(6) 1 calc R U P C 2
H9F H 0.431733 0.335314 0.620232 0.113 Uiso 0.233(6) 1 calc R U P C 2
C10X C 0.4062(12) 0.4920(10) 0.5487(7) 0.061(4) Uani 0.233(6) 1 d D U P C 2
H10D H 0.402212 0.478652 0.514504 0.092 Uiso 0.233(6) 1 calc R U P C 2
H10E H 0.385984 0.550364 0.541040 0.092 Uiso 0.233(6) 1 calc R U P C 2
H10F H 0.474336 0.477884 0.560780 0.092 Uiso 0.233(6) 1 calc R U P C 2
C11 C 0.4220(3) 0.3559(2) 0.79892(18) 0.0538(9) Uani 1 1 d . . . . .
H11A H 0.407465 0.373873 0.832218 0.065 Uiso 1 1 calc R U . . .
H11B H 0.388847 0.307110 0.805532 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5967(3) 0.3812(2) 0.80314(18) 0.0532(9) Uani 1 1 d . . . . .
C13 C 0.5322(3) 0.3349(2) 0.79091(18) 0.0548(9) Uani 1 1 d . . . . .
C14 C 0.5697(3) 0.2731(2) 0.7694(2) 0.0603(10) Uani 1 1 d . . . . .
H14 H 0.524834 0.241580 0.762783 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6699(3) 0.2551(2) 0.7571(2) 0.0658(12) Uani 1 1 d . . . . .
C16 C 0.7331(3) 0.3012(2) 0.7694(2) 0.0630(11) Uani 1 1 d . . . . .
H16 H 0.802155 0.289867 0.762207 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6991(3) 0.3630(2) 0.79163(19) 0.0570(10) Uani 1 1 d . . . . .
C18 C 0.7069(3) 0.1883(3) 0.7304(3) 0.0777(15) Uani 1 1 d . . . . .
C19 C 0.6510(4) 0.2049(3) 0.6757(3) 0.0804(14) Uani 1 1 d . . . . .
H19A H 0.662349 0.258330 0.648845 0.121 Uiso 1 1 calc R U . . .
H19B H 0.580103 0.204062 0.685207 0.121 Uiso 1 1 calc R U . . .
H19C H 0.675549 0.162727 0.658825 0.121 Uiso 1 1 calc R U . . .
C20 C 0.6859(5) 0.1047(3) 0.7710(3) 0.0942(18) Uani 1 1 d . . . . .
H20A H 0.712733 0.062766 0.754325 0.141 Uiso 1 1 calc R U . . .
H20B H 0.614441 0.104419 0.778126 0.141 Uiso 1 1 calc R U . . .
H20C H 0.717144 0.093613 0.806555 0.141 Uiso 1 1 calc R U . . .
C21 C 0.8146(4) 0.1882(4) 0.7114(3) 0.0896(17) Uani 1 1 d . . . . .
H21A H 0.855023 0.169949 0.744383 0.134 Uiso 1 1 calc R U . . .
H21B H 0.826567 0.243385 0.687949 0.134 Uiso 1 1 calc R U . . .
H21C H 0.832234 0.151272 0.689514 0.134 Uiso 1 1 calc R U . . .
C22 C 0.7705(3) 0.4123(2) 0.80355(19) 0.0552(9) Uani 1 1 d . . . . .
H22A H 0.834984 0.378264 0.812711 0.066 Uiso 1 1 calc R U . . .
H22B H 0.744795 0.428620 0.836559 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7378(2) 0.5652(2) 0.75135(16) 0.0455(8) Uani 1 1 d . . . . .
C24 C 0.7846(3) 0.4884(2) 0.75268(17) 0.0493(8) Uani 1 1 d . . . . .
C25 C 0.8394(3) 0.4811(2) 0.70575(18) 0.0502(8) Uani 1 1 d . . . . .
H25 H 0.871010 0.428794 0.706895 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8510(2) 0.5469(2) 0.65636(17) 0.0483(8) Uani 1 1 d . . . . .
C27 C 0.7987(2) 0.6220(2) 0.65607(16) 0.0447(7) Uani 1 1 d . . . . .
H27 H 0.802236 0.667851 0.622830 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7424(2) 0.6322(2) 0.70217(15) 0.0430(7) Uani 1 1 d . . . . .
C29 C 0.9154(3) 0.5403(3) 0.60473(19) 0.0577(9) Uani 1 1 d . . . . .
C30 C 0.9549(3) 0.4516(3) 0.6106(2) 0.0686(11) Uani 1 1 d . . . . .
H30A H 0.996668 0.428062 0.643003 0.103 Uiso 1 1 calc R U . . .
H30B H 0.993841 0.449794 0.576340 0.103 Uiso 1 1 calc R U . . .
H30C H 0.899322 0.420231 0.616149 0.103 Uiso 1 1 calc R U . . .
C31 C 1.0023(4) 0.5881(4) 0.5978(3) 0.0819(15) Uani 1 1 d . . . . .
H31A H 0.977544 0.644816 0.593832 0.123 Uiso 1 1 calc R U . . .
H31B H 1.042969 0.585981 0.564138 0.123 Uiso 1 1 calc R U . . .
H31C H 1.042248 0.564082 0.630962 0.123 Uiso 1 1 calc R U . . .
C32 C 0.8556(4) 0.5764(3) 0.5511(2) 0.0709(12) Uani 1 1 d . . . . .
H32A H 0.801476 0.544369 0.554493 0.106 Uiso 1 1 calc R U . . .
H32B H 0.898912 0.574874 0.518242 0.106 Uiso 1 1 calc R U . . .
H32C H 0.828460 0.632891 0.546662 0.106 Uiso 1 1 calc R U . . .
C33 C 0.6803(2) 0.71425(19) 0.69617(15) 0.0427(7) Uani 1 1 d . . . . .
H33A H 0.659860 0.718003 0.733906 0.051 Uiso 1 1 calc R U . . .
H33B H 0.720116 0.758902 0.676042 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5045(2) 0.69014(18) 0.69091(13) 0.0387(7) Uani 1 1 d . . . . .
C35 C 0.5894(2) 0.72280(19) 0.66360(15) 0.0414(7) Uani 1 1 d . . . . .
C36 C 0.5931(3) 0.75874(19) 0.60534(15) 0.0434(7) Uani 1 1 d . . . . .
H36 H 0.650692 0.781744 0.587027 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5146(3) 0.7621(2) 0.57282(15) 0.0447(7) Uani 1 1 d . . . . .
C38 C 0.4313(3) 0.72841(19) 0.60147(15) 0.0435(7) Uani 1 1 d . . . . .
H38 H 0.377065 0.729921 0.580344 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4240(2) 0.69247(18) 0.65986(15) 0.0399(7) Uani 1 1 d . . . . .
C40 C 0.5242(3) 0.7989(3) 0.50870(17) 0.0587(10) Uani 1 1 d . . . . .
C41 C 0.4404(4) 0.7887(3) 0.47964(18) 0.0717(12) Uani 1 1 d . . . . .
H41A H 0.434345 0.730626 0.490012 0.107 Uiso 1 1 calc R U . . .
H41B H 0.452554 0.811563 0.438813 0.107 Uiso 1 1 calc R U . . .
H41C H 0.379158 0.817013 0.490945 0.107 Uiso 1 1 calc R U . . .
C42 C 0.5452(4) 0.8871(3) 0.4907(2) 0.0766(13) Uani 1 1 d . . . . .
H42A H 0.489655 0.919830 0.503302 0.115 Uiso 1 1 calc R U . . .
H42B H 0.554010 0.908588 0.449605 0.115 Uiso 1 1 calc R U . . .
H42C H 0.605522 0.889307 0.507655 0.115 Uiso 1 1 calc R U . . .
C43 C 0.6178(4) 0.7496(3) 0.4875(2) 0.0736(12) Uani 1 1 d . . . . .
H43A H 0.678018 0.760799 0.499813 0.110 Uiso 1 1 calc R U . . .
H43B H 0.620250 0.766476 0.446341 0.110 Uiso 1 1 calc R U . . .
H43C H 0.612620 0.691215 0.503381 0.110 Uiso 1 1 calc R U . . .
C44 C 0.3311(2) 0.6567(2) 0.68861(15) 0.0426(7) Uani 1 1 d . . . . .
H44A H 0.273514 0.687118 0.666385 0.051 Uiso 1 1 calc R U . . .
H44B H 0.320594 0.662510 0.726382 0.051 Uiso 1 1 calc R U . . .
O5 O 0.44874(16) 0.95618(14) 0.70491(10) 0.0416(5) Uani 1 1 d D . . . .
C99 C 0.5317(2) 0.9352(2) 0.66952(16) 0.0465(8) Uani 1 1 d D . . . .
H99A H 0.506387 0.932743 0.634878 0.056 Uiso 1 1 calc R U . . .
H99B H 0.565527 0.880558 0.689904 0.056 Uiso 1 1 calc R U . . .
C100 C 0.6046(2) 0.9956(2) 0.65365(16) 0.0480(8) Uani 1 1 d D . . . .
H10G H 0.635096 0.994061 0.687956 0.058 Uiso 1 1 calc R U . . .
H10H H 0.569688 1.051033 0.636602 0.058 Uiso 1 1 calc R U . . .
C101 C 0.6852(3) 0.9777(2) 0.61217(19) 0.0564(9) Uani 1 1 d D . . . .
H10I H 0.654082 0.981579 0.577487 0.068 Uiso 1 1 calc R U . . .
H10J H 0.716691 0.920953 0.628684 0.068 Uiso 1 1 calc R U . . .
C102 C 0.7652(3) 1.0338(3) 0.59613(19) 0.0601(10) Uani 1 1 d D . . . .
H10K H 0.733684 1.091024 0.585005 0.072 Uiso 1 1 calc R U . . .
H10L H 0.804171 1.023483 0.629360 0.072 Uiso 1 1 calc R U . . .
C103 C 0.8340(3) 1.0218(3) 0.5481(2) 0.0741(13) Uani 1 1 d D . . . .
H10M H 0.869579 0.966545 0.560025 0.111 Uiso 1 1 calc R U . . .
H10N H 0.881525 1.061380 0.537705 0.111 Uiso 1 1 calc R U . . .
H10O H 0.795466 1.029703 0.515594 0.111 Uiso 1 1 calc R U . . .
O6 O 0.41417(17) 0.99070(15) 0.81221(11) 0.0477(6) Uani 1 1 d . . . . .
O7 O 0.35527(19) 0.83307(17) 0.88881(11) 0.0545(6) Uani 1 1 d D U . . .
C104 C 0.4046(4) 0.7787(4) 0.9362(2) 0.0984(19) Uani 1 1 d D U . . .
H14A H 0.355925 0.742933 0.958953 0.118 Uiso 0.703(8) 1 calc R U P D 1
H14B H 0.455951 0.743715 0.921817 0.118 Uiso 0.703(8) 1 calc R U P D 1
H14C H 0.448436 0.810798 0.946372 0.118 Uiso 0.297(8) 1 calc R U P D 2
H14D H 0.448594 0.738669 0.922458 0.118 Uiso 0.297(8) 1 calc R U P D 2
C105 C 0.4491(10) 0.8014(6) 0.9730(5) 0.148(4) Uani 0.703(8) 1 d D U P D 1
H15A H 0.397543 0.820183 0.997521 0.178 Uiso 0.703(8) 1 calc R U P D 1
H15B H 0.484867 0.848090 0.951456 0.178 Uiso 0.703(8) 1 calc R U P D 1
C106 C 0.5195(11) 0.7364(8) 1.0089(6) 0.178(5) Uani 0.703(8) 1 d D U P D 1
H16A H 0.503878 0.685606 1.005040 0.213 Uiso 0.703(8) 1 calc R U P D 1
H16B H 0.497218 0.733862 1.047835 0.213 Uiso 0.703(8) 1 calc R U P D 1
C107 C 0.6296(12) 0.7261(12) 1.0090(8) 0.229(6) Uani 0.703(8) 1 d D U P D 1
H17A H 0.653943 0.671499 1.034706 0.275 Uiso 0.703(8) 1 calc R U P D 1
H17B H 0.658274 0.731270 0.970641 0.275 Uiso 0.703(8) 1 calc R U P D 1
C108 C 0.6599(11) 0.7902(12) 1.0279(9) 0.213(7) Uani 0.703(8) 1 d D U P D 1
H18A H 0.732047 0.784139 1.028103 0.320 Uiso 0.703(8) 1 calc R U P D 1
H18B H 0.635875 0.844102 1.002064 0.320 Uiso 0.703(8) 1 calc R U P D 1
H18C H 0.631557 0.784517 1.065930 0.320 Uiso 0.703(8) 1 calc R U P D 1
C15X C 0.3590(17) 0.7316(15) 0.9889(6) 0.125(5) Uani 0.297(8) 1 d D U P D 2
H10P H 0.358985 0.675655 0.988401 0.150 Uiso 0.297(8) 1 calc R U P D 2
H10Q H 0.289257 0.755613 0.991153 0.150 Uiso 0.297(8) 1 calc R U P D 2
C16X C 0.408(2) 0.7263(18) 1.0422(8) 0.161(5) Uani 0.297(8) 1 d D U P D 2
H10R H 0.395829 0.780251 1.047358 0.193 Uiso 0.297(8) 1 calc R U P D 2
H10S H 0.377226 0.687179 1.075160 0.193 Uiso 0.297(8) 1 calc R U P D 2
C17X C 0.519(2) 0.7001(18) 1.0407(16) 0.184(6) Uani 0.297(8) 1 d D U P D 2
H10T H 0.532266 0.647878 1.071652 0.221 Uiso 0.297(8) 1 calc R U P D 2
H10U H 0.537057 0.688997 1.004949 0.221 Uiso 0.297(8) 1 calc R U P D 2
C18X C 0.585(2) 0.7566(15) 1.0453(9) 0.133(6) Uani 0.297(8) 1 d D U P D 2
H10V H 0.654214 0.731988 1.043750 0.199 Uiso 0.297(8) 1 calc R U P D 2
H10W H 0.575353 0.808115 1.014173 0.199 Uiso 0.297(8) 1 calc R U P D 2
H10X H 0.570539 0.766802 1.081190 0.199 Uiso 0.297(8) 1 calc R U P D 2
O8 O 0.35938(16) 0.81087(14) 0.77902(10) 0.0436(5) Uani 1 1 d . . . . .
C55 C 0.3666(2) 1.0035(2) 0.67560(14) 0.0394(7) Uani 1 1 d . . . . .
C56 C 0.3076(2) 0.9675(2) 0.65127(14) 0.0398(7) Uani 1 1 d . . . . .
C57 C 0.2285(2) 1.0164(2) 0.62090(15) 0.0427(7) Uani 1 1 d . . . . .
H57 H 0.189498 0.993270 0.602866 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2044(2) 1.0984(2) 0.61601(15) 0.0431(7) Uani 1 1 d . . . . .
C59 C 0.2614(2) 1.1300(2) 0.64345(15) 0.0423(7) Uani 1 1 d . . . . .
H59 H 0.244735 1.185093 0.641669 0.051 Uiso 1 1 calc R U . . .
C60 C 0.3430(2) 1.0840(2) 0.67384(14) 0.0403(7) Uani 1 1 d . . . . .
C61 C 0.1135(3) 1.1481(2) 0.58310(18) 0.0519(8) Uani 1 1 d D U . . .
C62 C 0.0994(3) 1.2364(2) 0.5817(2) 0.0623(10) Uani 1 1 d D U . . .
H62A H 0.160412 1.260512 0.566758 0.093 Uiso 1 1 calc R U . . .
H62B H 0.083653 1.238180 0.619893 0.093 Uiso 1 1 calc R U . . .
H62C H 0.045263 1.267142 0.557498 0.093 Uiso 1 1 calc R U . . .
C63 C 0.1253(4) 1.1473(3) 0.5226(2) 0.0771(13) Uani 1 1 d D U . . .
H63A H 0.132323 1.090972 0.522874 0.116 Uiso 1 1 calc R U . . .
H63B H 0.184147 1.172203 0.504035 0.116 Uiso 1 1 calc R U . . .
H63C H 0.066882 1.178105 0.502207 0.116 Uiso 1 1 calc R U . . .
C64 C 0.0219(3) 1.1096(3) 0.6123(3) 0.0801(14) Uani 1 1 d D U . . .
H64A H -0.036046 1.138551 0.590771 0.120 Uiso 1 1 calc R U . . .
H64B H 0.012483 1.113299 0.650340 0.120 Uiso 1 1 calc R U . . .
H64C H 0.030263 1.052353 0.614745 0.120 Uiso 1 1 calc R U . . .
C65 C 0.3959(2) 1.1208(2) 0.70692(16) 0.0449(7) Uani 1 1 d . . . . .
H65A H 0.406626 1.177048 0.683640 0.054 Uiso 1 1 calc R U . . .
H65B H 0.461156 1.088579 0.716930 0.054 Uiso 1 1 calc R U . . .
C66 C 0.3453(2) 1.0541(2) 0.80901(16) 0.0462(8) Uani 1 1 d . . . . .
C67 C 0.3347(2) 1.1218(2) 0.76019(16) 0.0451(8) Uani 1 1 d . . . . .
C68 C 0.2627(3) 1.1880(2) 0.75846(17) 0.0500(8) Uani 1 1 d . . . . .
H68 H 0.256732 1.233201 0.724645 0.060 Uiso 1 1 calc R U . . .
C69 C 0.1991(3) 1.1897(3) 0.80493(19) 0.0568(9) Uani 1 1 d . . . . .
C70 C 0.2134(3) 1.1231(3) 0.85362(18) 0.0562(10) Uani 1 1 d . . . . .
H70 H 0.173030 1.123590 0.886245 0.067 Uiso 1 1 calc R U . . .
C71 C 0.2830(3) 1.0562(2) 0.85742(16) 0.0498(8) Uani 1 1 d . . . . .
C72 C 0.1153(3) 1.2588(3) 0.8013(2) 0.0747(12) Uani 1 1 d D U . . .
C73 C 0.1219(7) 1.3302(5) 0.7519(4) 0.085(3) Uani 0.620(10) 1 d D U P E 1
H73A H 0.189129 1.344820 0.746658 0.128 Uiso 0.620(10) 1 calc R U P E 1
H73B H 0.105781 1.318583 0.718747 0.128 Uiso 0.620(10) 1 calc R U P E 1
H73C H 0.075175 1.375577 0.756752 0.128 Uiso 0.620(10) 1 calc R U P E 1
C74 C 0.1299(8) 1.2864(5) 0.8552(4) 0.092(3) Uani 0.620(10) 1 d D U P E 1
H74A H 0.125983 1.239821 0.889937 0.138 Uiso 0.620(10) 1 calc R U P E 1
H74B H 0.194549 1.305437 0.851236 0.138 Uiso 0.620(10) 1 calc R U P E 1
H74C H 0.077831 1.330411 0.856846 0.138 Uiso 0.620(10) 1 calc R U P E 1
C75 C 0.0210(5) 1.2229(6) 0.8194(5) 0.094(3) Uani 0.620(10) 1 d D U P E 1
H75A H 0.030761 1.175253 0.853474 0.141 Uiso 0.620(10) 1 calc R U P E 1
H75B H -0.030172 1.263416 0.827363 0.141 Uiso 0.620(10) 1 calc R U P E 1
H75C H 0.000434 1.206422 0.789358 0.141 Uiso 0.620(10) 1 calc R U P E 1
C73X C 0.1459(14) 1.3432(9) 0.7733(8) 0.096(5) Uiso 0.380(10) 1 d D U P E 2
H73D H 0.190753 1.343502 0.740666 0.145 Uiso 0.380(10) 1 calc R U P E 2
H73E H 0.087181 1.382657 0.761023 0.145 Uiso 0.380(10) 1 calc R U P E 2
H73F H 0.179545 1.357822 0.800229 0.145 Uiso 0.380(10) 1 calc R U P E 2
C74X C 0.0476(11) 1.2580(11) 0.8506(6) 0.101(5) Uani 0.380(10) 1 d D U P E 2
H74D H 0.028024 1.203426 0.868547 0.151 Uiso 0.380(10) 1 calc R U P E 2
H74E H 0.081187 1.272556 0.877566 0.151 Uiso 0.380(10) 1 calc R U P E 2
H74F H -0.011178 1.297391 0.838360 0.151 Uiso 0.380(10) 1 calc R U P E 2
C75X C 0.0432(9) 1.2581(8) 0.7544(6) 0.082(4) Uani 0.380(10) 1 d D U P E 2
H75D H 0.082297 1.258591 0.719723 0.123 Uiso 0.380(10) 1 calc R U P E 2
H75E H 0.010191 1.208915 0.768579 0.123 Uiso 0.380(10) 1 calc R U P E 2
H75F H -0.006503 1.306293 0.746409 0.123 Uiso 0.380(10) 1 calc R U P E 2
C76 C 0.2916(3) 0.9842(3) 0.91120(17) 0.0568(9) Uani 1 1 d . . . . .
H76A H 0.274704 1.003238 0.943935 0.068 Uiso 1 1 calc R U . . .
H76B H 0.360490 0.956993 0.914162 0.068 Uiso 1 1 calc R U . . .
C77 C 0.2546(3) 0.8548(3) 0.89750(15) 0.0512(8) Uani 1 1 d . . . . .
C78 C 0.2223(3) 0.9240(3) 0.91195(15) 0.0536(9) Uani 1 1 d . . . . .
C79 C 0.1217(3) 0.9417(3) 0.92280(17) 0.0605(10) Uani 1 1 d . . . . .
H79 H 0.099210 0.987748 0.934186 0.073 Uiso 1 1 calc R U . . .
C80 C 0.0525(3) 0.8950(3) 0.91770(18) 0.0657(12) Uani 1 1 d . . . . .
C81 C 0.0878(3) 0.8287(3) 0.90004(17) 0.0628(11) Uani 1 1 d . . . . .
H81 H 0.041872 0.796748 0.895070 0.075 Uiso 1 1 calc R U . . .
C82 C 0.1877(3) 0.8075(3) 0.88943(16) 0.0537(9) Uani 1 1 d . . . . .
C83 C -0.0587(3) 0.9173(4) 0.9312(2) 0.0849(17) Uani 1 1 d . . . . .
C84 C -0.0885(4) 1.0092(5) 0.9079(4) 0.129(3) Uani 1 1 d . . . . .
H84A H -0.073183 1.028711 0.867266 0.193 Uiso 1 1 calc R U . . .
H84B H -0.051857 1.036105 0.926273 0.193 Uiso 1 1 calc R U . . .
H84C H -0.159493 1.021742 0.915388 0.193 Uiso 1 1 calc R U . . .
C85 C -0.0736(5) 0.8840(6) 0.9963(3) 0.124(3) Uani 1 1 d . . . . .
H85A H -0.141869 0.900468 1.007318 0.186 Uiso 1 1 calc R U . . .
H85B H -0.028330 0.906133 1.013208 0.186 Uiso 1 1 calc R U . . .
H85C H -0.060010 0.824510 1.009385 0.186 Uiso 1 1 calc R U . . .
C86 C -0.1235(4) 0.8752(6) 0.9076(3) 0.125(3) Uani 1 1 d . . . . .
H86A H -0.191831 0.901558 0.907380 0.188 Uiso 1 1 calc R U . . .
H86B H -0.120711 0.817808 0.931039 0.188 Uiso 1 1 calc R U . . .
H86C H -0.099877 0.879074 0.869030 0.188 Uiso 1 1 calc R U . . .
C87 C 0.2192(3) 0.7392(3) 0.86600(16) 0.0536(9) Uani 1 1 d . . . . .
H87A H 0.182348 0.692770 0.886687 0.064 Uiso 1 1 calc R U . . .
H87B H 0.290439 0.720494 0.871381 0.064 Uiso 1 1 calc R U . . .
C88 C 0.2702(2) 0.8048(2) 0.76296(15) 0.0424(7) Uani 1 1 d . . . . .
C89 C 0.1998(3) 0.7667(2) 0.80352(15) 0.0491(8) Uani 1 1 d . . . . .
C90 C 0.1107(3) 0.7575(3) 0.78615(17) 0.0581(10) Uani 1 1 d . . . . .
H90 H 0.063374 0.731863 0.813885 0.070 Uiso 1 1 calc R U . . .
C91 C 0.0877(3) 0.7843(3) 0.72997(17) 0.0575(10) Uani 1 1 d . . . . .
C92 C 0.1578(3) 0.8232(2) 0.69084(16) 0.0484(8) Uani 1 1 d . . . . .
H92 H 0.143413 0.843167 0.652158 0.058 Uiso 1 1 calc R U . . .
C93 C 0.2482(2) 0.8341(2) 0.70588(14) 0.0415(7) Uani 1 1 d . . . . .
C94 C -0.0083(3) 0.7655(3) 0.7135(2) 0.0772(12) Uani 1 1 d D U . . .
C95 C 0.0035(5) 0.6664(4) 0.7285(4) 0.080(2) Uani 0.760(11) 1 d D U P F 1
H95A H 0.059884 0.649386 0.706363 0.119 Uiso 0.760(11) 1 calc R U P F 1
H95B H 0.014541 0.639681 0.768695 0.119 Uiso 0.760(11) 1 calc R U P F 1
H95C H -0.056770 0.650871 0.719430 0.119 Uiso 0.760(11) 1 calc R U P F 1
C96 C -0.0947(10) 0.7862(7) 0.7485(5) 0.064(2) Uani 0.760(11) 1 d D U P F 1
H96A H -0.079074 0.763557 0.788298 0.097 Uiso 0.760(11) 1 calc R U P F 1
H96B H -0.110193 0.845433 0.737737 0.097 Uiso 0.760(11) 1 calc R U P F 1
H96C H -0.151672 0.763083 0.742622 0.097 Uiso 0.760(11) 1 calc R U P F 1
C97 C -0.0229(5) 0.7968(6) 0.6515(3) 0.086(2) Uani 0.760(11) 1 d D U P F 1
H97A H 0.037147 0.780672 0.631518 0.129 Uiso 0.760(11) 1 calc R U P F 1
H97B H -0.078464 0.773962 0.643625 0.129 Uiso 0.760(11) 1 calc R U P F 1
H97C H -0.036985 0.856312 0.638741 0.129 Uiso 0.760(11) 1 calc R U P F 1
C95X C 0.0096(13) 0.7084(14) 0.6822(9) 0.084(5) Uani 0.240(11) 1 d D U P F 2
H95D H 0.067623 0.720285 0.656402 0.126 Uiso 0.240(11) 1 calc R U P F 2
H95E H 0.021422 0.652699 0.708639 0.126 Uiso 0.240(11) 1 calc R U P F 2
H95F H -0.048127 0.713672 0.660691 0.126 Uiso 0.240(11) 1 calc R U P F 2
C96X C -0.091(3) 0.7637(19) 0.7564(16) 0.059(6) Uani 0.240(11) 1 d D U P F 2
H96D H -0.089907 0.807128 0.772130 0.089 Uiso 0.240(11) 1 calc R U P F 2
H96E H -0.154332 0.771871 0.738580 0.089 Uiso 0.240(11) 1 calc R U P F 2
H96F H -0.084783 0.710898 0.786529 0.089 Uiso 0.240(11) 1 calc R U P F 2
C97X C -0.0430(13) 0.8543(11) 0.6649(8) 0.087(5) Uani 0.240(11) 1 d D U P F 2
H97D H -0.056680 0.896785 0.682476 0.130 Uiso 0.240(11) 1 calc R U P F 2
H97E H 0.010026 0.867692 0.635694 0.130 Uiso 0.240(11) 1 calc R U P F 2
H97F H -0.102696 0.850751 0.648041 0.130 Uiso 0.240(11) 1 calc R U P F 2
C98 C 0.3219(3) 0.8768(2) 0.66085(14) 0.0424(7) Uani 1 1 d . . . . .
H98A H 0.389856 0.853635 0.672558 0.051 Uiso 1 1 calc R U . . .
H98B H 0.313157 0.867574 0.625231 0.051 Uiso 1 1 calc R U . . .
O9 O 0.4708(2) 0.61304(17) 0.85563(11) 0.0555(6) Uani 1 1 d . . . . .
O10 O 0.53591(18) 0.80778(15) 0.80651(11) 0.0499(6) Uani 1 1 d . . . . .
C109 C 0.4537(6) 0.5839(3) 0.9144(2) 0.0913(17) Uani 1 1 d . . . . .
H10Y H 0.389984 0.611608 0.924472 0.110 Uiso 1 1 calc R U . . .
H10Z H 0.506405 0.597674 0.932350 0.110 Uiso 1 1 calc R U . . .
C110 C 0.4514(6) 0.4943(4) 0.9370(3) 0.110(2) Uani 1 1 d . . . . .
H11C H 0.405951 0.479282 0.915689 0.165 Uiso 1 1 calc R U . . .
H11D H 0.428915 0.478339 0.976735 0.165 Uiso 1 1 calc R U . . .
H11E H 0.517803 0.466199 0.933283 0.165 Uiso 1 1 calc R U . . .
C111 C 0.6304(3) 0.8122(3) 0.8198(3) 0.0817(16) Uani 1 1 d . . . . .
H11F H 0.677701 0.795953 0.792307 0.098 Uiso 1 1 calc R U . . .
H11G H 0.643278 0.770999 0.857241 0.098 Uiso 1 1 calc R U . . .
C112 C 0.6528(5) 0.8878(4) 0.8213(4) 0.120(3) Uani 1 1 d . . . . .
H11H H 0.601229 0.909447 0.843851 0.180 Uiso 1 1 calc R U . . .
H11I H 0.655825 0.926490 0.782847 0.180 Uiso 1 1 calc R U . . .
H11J H 0.716639 0.879375 0.838040 0.180 Uiso 1 1 calc R U . . .
N1 N 0.6991(4) 0.4122(3) 0.6069(2) 0.0908(13) Uani 1 1 d D . . . .
C113 C 0.6533(3) 0.4551(3) 0.6279(2) 0.0635(11) Uani 1 1 d D . . . .
C114 C 0.5971(3) 0.5093(2) 0.65486(19) 0.0558(9) Uani 1 1 d D . . . .
H11K H 0.546869 0.480830 0.681285 0.084 Uiso 1 1 calc R U . . .
H11L H 0.564905 0.557003 0.626274 0.084 Uiso 1 1 calc R U . . .
H11M H 0.641509 0.526714 0.675323 0.084 Uiso 1 1 calc R U . . .
N2 N -0.0532(3) 0.9791(3) 0.7550(2) 0.0956(14) Uani 1 1 d D . . . .
C115 C 0.0254(3) 0.9881(3) 0.7609(2) 0.0670(11) Uani 1 1 d D . . . .
C116 C 0.1244(3) 0.9989(3) 0.76797(18) 0.0601(10) Uani 1 1 d D . . . .
H11N H 0.123724 1.050444 0.774793 0.090 Uiso 1 1 calc R U . . .
H11O H 0.165263 0.999663 0.733839 0.090 Uiso 1 1 calc R U . . .
H11P H 0.151722 0.953847 0.800122 0.090 Uiso 1 1 calc R U . . .
N3 N 0.1793(3) 0.7499(3) 0.5503(2) 0.0873(12) Uani 1 1 d D . . . .
C117 C 0.1858(3) 0.7344(3) 0.5104(2) 0.0692(12) Uani 1 1 d D . . . .
C118 C 0.1968(4) 0.7139(4) 0.4595(3) 0.0852(15) Uani 1 1 d D . . . .
H11Q H 0.189609 0.763808 0.426882 0.128 Uiso 1 1 calc R U . . .
H11R H 0.146041 0.680132 0.459885 0.128 Uiso 1 1 calc R U . . .
H11S H 0.262369 0.683634 0.457182 0.128 Uiso 1 1 calc R U . . .
N4 N 0.6384(6) 0.9928(9) 0.9628(3) 0.232(6) Uani 1 1 d D U . . .
C119 C 0.5815(5) 1.0324(7) 0.9326(3) 0.135(3) Uani 1 1 d D U . . .
C120 C 0.5065(4) 1.0801(4) 0.8961(3) 0.1006(18) Uani 1 1 d D U . . .
H12A H 0.442213 1.076292 0.916773 0.151 Uiso 1 1 calc R U . . .
H12B H 0.506272 1.059914 0.864505 0.151 Uiso 1 1 calc R U . . .
H12C H 0.519268 1.136963 0.881799 0.151 Uiso 1 1 calc R U . . .
N5 N 0.7988(16) 0.2258(12) 0.9325(7) 0.254(13) Uani 0.5 1 d D U P . .
C121 C 0.790(2) 0.2827(15) 0.9455(9) 0.248(12) Uani 0.5 1 d D U P . .
C122 C 0.7804(17) 0.3474(14) 0.9692(7) 0.208(11) Uani 0.5 1 d D U P . .
H12D H 0.771942 0.400106 0.938987 0.313 Uiso 0.5 1 calc R U P . .
H12E H 0.722652 0.343000 0.995660 0.313 Uiso 0.5 1 calc R U P . .
H12F H 0.839840 0.343152 0.989115 0.313 Uiso 0.5 1 calc R U P . .


_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
Zn1 O2 1.853(3) . ?
Zn1 O9 1.962(3) . ?
Zn1 O4 1.987(2) . ?
Zn1 O1 2.221(2) . ?
Zn1 O3 2.437(2) . ?
Zn1 Zn2 2.9758(6) . ?
Zn2 O10 1.937(3) . ?
Zn2 O9 1.942(3) . ?
Zn2 O4 1.982(2) . ?
Zn2 O8 1.983(2) . ?
Zn2 Zn3 2.9704(6) . ?
Zn3 O6 1.868(2) . ?
Zn3 O10 1.967(2) . ?
Zn3 O8 1.993(2) . ?
Zn3 O5 2.239(2) . ?
Zn3 O7 2.354(3) . ?
O1 C1 1.404(4) . ?
O1 C45 1.457(5) . ?
C45 C46 1.476(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.545(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.468(12) . ?
C47 C48X 1.512(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 C49 1.510(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48X C49X 1.518(14) . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C49X H49D 0.9800 . ?
C49X H49E 0.9800 . ?
C49X H49F 0.9800 . ?
O2 C12 1.335(5) . ?
O3 C23 1.390(5) . ?
O3 C50 1.443(5) . ?
C50 C51X 1.364(12) . ?
C50 C51 1.489(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 C52 1.528(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.515(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.526(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51X C52X 1.510(14) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C52X C53X 1.499(15) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C53X C54X 1.520(16) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
O4 C34 1.364(4) . ?
C1 C6 1.396(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.392(5) . ?
C2 C44 1.520(4) . ?
C3 C4 1.402(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 C7 1.526(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.526(5) . ?
C7 C10X 1.485(12) . ?
C7 C9 1.515(6) . ?
C7 C8X 1.529(12) . ?
C7 C9X 1.534(13) . ?
C7 C10 1.555(6) . ?
C7 C8 1.557(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.409(6) . ?
C12 C17 1.417(5) . ?
C13 C14 1.388(6) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(6) . ?
C15 C18 1.547(7) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.516(5) . ?
C18 C21 1.509(7) . ?
C18 C20 1.532(7) . ?
C18 C19 1.565(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.397(5) . ?
C23 C24 1.397(5) . ?
C24 C25 1.375(6) . ?
C25 C26 1.400(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(5) . ?
C26 C29 1.533(6) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.530(4) . ?
C29 C31 1.524(6) . ?
C29 C30 1.537(6) . ?
C29 C32 1.545(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.394(5) . ?
C34 C39 1.404(4) . ?
C35 C36 1.391(5) . ?
C36 C37 1.400(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(5) . ?
C37 C40 1.529(5) . ?
C38 C39 1.395(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.518(5) . ?
C40 C41 1.488(6) . ?
C40 C42 1.527(6) . ?
C40 C43 1.591(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C55 1.403(4) . ?
O5 C99 1.460(4) . ?
C99 C100 1.501(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.522(5) . ?
C100 H10G 0.9900 . ?
C100 H10H 0.9900 . ?
C101 C102 1.522(5) . ?
C101 H10I 0.9900 . ?
C101 H10J 0.9900 . ?
C102 C103 1.518(6) . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
O6 C66 1.334(4) . ?
O7 C77 1.393(5) . ?
O7 C104 1.412(5) . ?
C104 C105 1.354(9) . ?
C104 C15X 1.448(13) . ?
C104 H14A 0.9900 . ?
C104 H14B 0.9900 . ?
C104 H14C 0.9900 . ?
C104 H14D 0.9900 . ?
C105 C106 1.481(11) . ?
C105 H15A 0.9900 . ?
C105 H15B 0.9900 . ?
C106 C107 1.493(14) . ?
C106 H16A 0.9900 . ?
C106 H16B 0.9900 . ?
C107 C108 1.493(15) . ?
C107 H17A 0.9900 . ?
C107 H17B 0.9900 . ?
C108 H18A 0.9800 . ?
C108 H18B 0.9800 . ?
C108 H18C 0.9800 . ?
C15X C16X 1.536(15) . ?
C15X H10P 0.9900 . ?
C15X H10Q 0.9900 . ?
C16X C17X 1.514(17) . ?
C16X H10R 0.9900 . ?
C16X H10S 0.9900 . ?
C17X C18X 1.492(16) . ?
C17X H10T 0.9900 . ?
C17X H10U 0.9900 . ?
C18X H10V 0.9800 . ?
C18X H10W 0.9800 . ?
C18X H10X 0.9800 . ?
O8 C88 1.357(4) . ?
C55 C60 1.393(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.391(5) . ?
C56 C98 1.517(4) . ?
C57 C58 1.397(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(5) . ?
C58 C61 1.546(5) . ?
C59 C60 1.402(5) . ?
C59 H59 0.9500 . ?
C60 C65 1.509(5) . ?
C61 C64 1.524(6) . ?
C61 C62 1.527(5) . ?
C61 C63 1.527(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.521(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.396(5) . ?
C66 C71 1.431(5) . ?
C67 C68 1.400(5) . ?
C68 C69 1.400(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(6) . ?
C69 C72 1.526(6) . ?
C70 C71 1.382(6) . ?
C70 H70 0.9500 . ?
C71 C76 1.511(6) . ?
C72 C73 1.447(9) . ?
C72 C74X 1.478(13) . ?
C72 C75 1.490(9) . ?
C72 C73X 1.517(13) . ?
C72 C75X 1.623(12) . ?
C72 C74 1.635(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C73X H73D 0.9800 . ?
C73X H73E 0.9800 . ?
C73X H73F 0.9800 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76 C78 1.524(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.387(6) . ?
C77 C82 1.401(5) . ?
C78 C79 1.390(6) . ?
C79 C80 1.389(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.393(7) . ?
C80 C83 1.551(6) . ?
C81 C82 1.388(6) . ?
C81 H81 0.9500 . ?
C82 C87 1.506(6) . ?
C83 C86 1.518(7) . ?
C83 C84 1.527(10) . ?
C83 C85 1.553(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.525(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.404(5) . ?
C88 C93 1.404(5) . ?
C89 C90 1.389(5) . ?
C90 C91 1.388(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.388(6) . ?
C91 C94 1.534(6) . ?
C92 C93 1.391(5) . ?
C92 H92 0.9500 . ?
C93 C98 1.519(5) . ?
C94 C95X 1.459(13) . ?
C94 C96 1.485(9) . ?
C94 C96X 1.492(16) . ?
C94 C97 1.497(8) . ?
C94 C95 1.642(8) . ?
C94 C97X 1.661(14) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95X H95D 0.9800 . ?
C95X H95E 0.9800 . ?
C95X H95F 0.9800 . ?
C96X H96D 0.9800 . ?
C96X H96E 0.9800 . ?
C96X H96F 0.9800 . ?
C97X H97D 0.9800 . ?
C97X H97E 0.9800 . ?
C97X H97F 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O9 C109 1.406(6) . ?
O10 C111 1.390(5) . ?
C109 C110 1.490(8) . ?
C109 H10Y 0.9900 . ?
C109 H10Z 0.9900 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C112 1.424(7) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
N1 C113 1.145(6) . ?
C113 C114 1.445(6) . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
N2 C115 1.143(6) . ?
C115 C116 1.436(6) . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
N3 C117 1.126(6) . ?
C117 C118 1.440(7) . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
N4 C119 1.126(8) . ?
C119 C120 1.417(8) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N5 C121 1.142(15) . ?
C121 C122 1.444(14) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O9 128.44(12) . . ?
O2 Zn1 O4 149.80(12) . . ?
O9 Zn1 O4 81.04(10) . . ?
O2 Zn1 O1 91.07(11) . . ?
O9 Zn1 O1 96.16(11) . . ?
O4 Zn1 O1 91.91(9) . . ?
O2 Zn1 O3 87.72(10) . . ?
O9 Zn1 O3 94.27(10) . . ?
O4 Zn1 O3 83.03(9) . . ?
O1 Zn1 O3 167.56(9) . . ?
O2 Zn1 Zn2 164.60(9) . . ?
O9 Zn1 Zn2 40.09(8) . . ?
O4 Zn1 Zn2 41.38(7) . . ?
O1 Zn1 Zn2 99.95(7) . . ?
O3 Zn1 Zn2 83.78(6) . . ?
O10 Zn2 O9 125.88(11) . . ?
O10 Zn2 O4 129.79(11) . . ?
O9 Zn2 O4 81.64(11) . . ?
O10 Zn2 O8 82.00(10) . . ?
O9 Zn2 O8 129.42(11) . . ?
O4 Zn2 O8 114.06(9) . . ?
O10 Zn2 Zn3 40.83(7) . . ?
O9 Zn2 Zn3 138.35(8) . . ?
O4 Zn2 Zn3 139.51(7) . . ?
O8 Zn2 Zn3 41.79(7) . . ?
O10 Zn2 Zn1 139.42(7) . . ?
O9 Zn2 Zn1 40.59(8) . . ?
O4 Zn2 Zn1 41.48(7) . . ?
O8 Zn2 Zn1 138.17(7) . . ?
Zn3 Zn2 Zn1 178.92(2) . . ?
O6 Zn3 O10 127.51(10) . . ?
O6 Zn3 O8 151.09(10) . . ?
O10 Zn3 O8 80.99(10) . . ?
O6 Zn3 O5 91.74(10) . . ?
O10 Zn3 O5 96.91(10) . . ?
O8 Zn3 O5 88.90(9) . . ?
O6 Zn3 O7 88.73(11) . . ?
O10 Zn3 O7 93.43(10) . . ?
O8 Zn3 O7 84.26(10) . . ?
O5 Zn3 O7 166.56(8) . . ?
O6 Zn3 Zn2 164.08(8) . . ?
O10 Zn3 Zn2 40.08(7) . . ?
O8 Zn3 Zn2 41.53(7) . . ?
O5 Zn3 Zn2 99.37(6) . . ?
O7 Zn3 Zn2 83.11(7) . . ?
C1 O1 C45 115.2(3) . . ?
C1 O1 Zn1 114.51(19) . . ?
C45 O1 Zn1 127.7(2) . . ?
O1 C45 C46 113.7(4) . . ?
O1 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
O1 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 112.7(5) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 119.3(9) . . ?
C48X C47 C46 117.0(8) . . ?
C48 C47 H47A 107.5 . . ?
C46 C47 H47A 107.5 . . ?
C48 C47 H47B 107.5 . . ?
C46 C47 H47B 107.5 . . ?
H47A C47 H47B 107.0 . . ?
C48X C47 H47C 108.0 . . ?
C46 C47 H47C 108.0 . . ?
C48X C47 H47D 108.0 . . ?
C46 C47 H47D 108.0 . . ?
H47C C47 H47D 107.3 . . ?
C47 C48 C49 107.6(14) . . ?
C47 C48 H48A 110.2 . . ?
C49 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
C49 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48X C49X 115.1(11) . . ?
C47 C48X H48C 108.5 . . ?
C49X C48X H48C 108.5 . . ?
C47 C48X H48D 108.5 . . ?
C49X C48X H48D 108.5 . . ?
H48C C48X H48D 107.5 . . ?
C48X C49X H49D 109.5 . . ?
C48X C49X H49E 109.5 . . ?
H49D C49X H49E 109.5 . . ?
C48X C49X H49F 109.5 . . ?
H49D C49X H49F 109.5 . . ?
H49E C49X H49F 109.5 . . ?
C12 O2 Zn1 141.0(2) . . ?
C23 O3 C50 113.2(3) . . ?
C23 O3 Zn1 112.16(19) . . ?
C50 O3 Zn1 134.4(3) . . ?
C51X C50 O3 125.4(8) . . ?
O3 C50 C51 115.9(4) . . ?
O3 C50 H50A 108.3 . . ?
C51 C50 H50A 108.3 . . ?
O3 C50 H50B 108.3 . . ?
C51 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C51X C50 H50C 106.0 . . ?
O3 C50 H50C 106.0 . . ?
C51X C50 H50D 106.0 . . ?
O3 C50 H50D 106.0 . . ?
H50C C50 H50D 106.3 . . ?
C50 C51 C52 116.1(6) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 116.9(7) . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52B 108.1 . . ?
C51 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 112.9(9) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C51X C52X 114.7(13) . . ?
C50 C51X H51C 108.6 . . ?
C52X C51X H51C 108.6 . . ?
C50 C51X H51D 108.6 . . ?
C52X C51X H51D 108.6 . . ?
H51C C51X H51D 107.6 . . ?
C53X C52X C51X 119.7(16) . . ?
C53X C52X H52C 107.4 . . ?
C51X C52X H52C 107.4 . . ?
C53X C52X H52D 107.4 . . ?
C51X C52X H52D 107.4 . . ?
H52C C52X H52D 106.9 . . ?
C52X C53X C54X 114.3(18) . . ?
C52X C53X H53C 108.7 . . ?
C54X C53X H53C 108.7 . . ?
C52X C53X H53D 108.7 . . ?
C54X C53X H53D 108.7 . . ?
H53C C53X H53D 107.6 . . ?
C53X C54X H54D 109.5 . . ?
C53X C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C53X C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C34 O4 Zn2 125.70(19) . . ?
C34 O4 Zn1 137.13(19) . . ?
Zn2 O4 Zn1 97.14(10) . . ?
C6 C1 C2 121.4(3) . . ?
C6 C1 O1 119.6(3) . . ?
C2 C1 O1 119.0(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C44 118.6(3) . . ?
C1 C2 C44 122.8(3) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 121.5(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C11 119.6(3) . . ?
C1 C6 C11 122.1(3) . . ?
C10X C7 C4 109.0(7) . . ?
C9 C7 C4 111.6(4) . . ?
C10X C7 C8X 114.3(11) . . ?
C4 C7 C8X 103.3(8) . . ?
C10X C7 C9X 113.3(10) . . ?
C4 C7 C9X 109.2(9) . . ?
C8X C7 C9X 107.3(11) . . ?
C9 C7 C10 109.3(4) . . ?
C4 C7 C10 109.5(3) . . ?
C9 C7 C8 106.9(4) . . ?
C4 C7 C8 113.5(3) . . ?
C10 C7 C8 105.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 109.8(3) . . ?
C13 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C13 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 C13 121.7(3) . . ?
O2 C12 C17 120.6(4) . . ?
C13 C12 C17 117.6(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C11 120.4(4) . . ?
C12 C13 C11 119.3(4) . . ?
C13 C14 C15 123.1(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.3(4) . . ?
C14 C15 C18 120.8(4) . . ?
C16 C15 C18 122.8(4) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 120.2(4) . . ?
C16 C17 C22 120.7(4) . . ?
C12 C17 C22 119.1(4) . . ?
C21 C18 C20 111.5(4) . . ?
C21 C18 C15 112.2(4) . . ?
C20 C18 C15 110.4(5) . . ?
C21 C18 C19 105.1(5) . . ?
C20 C18 C19 107.3(4) . . ?
C15 C18 C19 110.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 111.0(3) . . ?
C17 C22 H22A 109.4 . . ?
C24 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
C24 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C28 119.9(3) . . ?
O3 C23 C24 119.8(3) . . ?
C28 C23 C24 120.4(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C22 119.9(3) . . ?
C23 C24 C22 121.3(4) . . ?
C24 C25 C26 123.4(3) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 115.8(4) . . ?
C25 C26 C29 123.9(3) . . ?
C27 C26 C29 120.3(3) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C33 119.0(3) . . ?
C23 C28 C33 122.0(3) . . ?
C31 C29 C26 108.6(3) . . ?
C31 C29 C30 109.1(4) . . ?
C26 C29 C30 112.0(4) . . ?
C31 C29 C32 109.0(4) . . ?
C26 C29 C32 110.5(3) . . ?
C30 C29 C32 107.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 109.6(3) . . ?
C35 C33 H33A 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C35 C33 H33B 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O4 C34 C35 119.6(3) . . ?
O4 C34 C39 120.0(3) . . ?
C35 C34 C39 120.3(3) . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 C33 119.7(3) . . ?
C34 C35 C33 120.8(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 116.9(3) . . ?
C38 C37 C40 123.0(3) . . ?
C36 C37 C40 120.0(3) . . ?
C37 C38 C39 122.9(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 118.4(3) . . ?
C38 C39 C44 120.3(3) . . ?
C34 C39 C44 121.3(3) . . ?
C41 C40 C42 113.0(4) . . ?
C41 C40 C37 113.8(3) . . ?
C42 C40 C37 110.9(3) . . ?
C41 C40 C43 104.4(4) . . ?
C42 C40 C43 106.5(4) . . ?
C37 C40 C43 107.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.1(3) . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C55 O5 C99 114.9(3) . . ?
C55 O5 Zn3 116.24(18) . . ?
C99 O5 Zn3 126.2(2) . . ?
O5 C99 C100 112.1(3) . . ?
O5 C99 H99A 109.2 . . ?
C100 C99 H99A 109.2 . . ?
O5 C99 H99B 109.2 . . ?
C100 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 C101 111.6(3) . . ?
C99 C100 H10G 109.3 . . ?
C101 C100 H10G 109.3 . . ?
C99 C100 H10H 109.3 . . ?
C101 C100 H10H 109.3 . . ?
H10G C100 H10H 108.0 . . ?
C100 C101 C102 114.9(3) . . ?
C100 C101 H10I 108.5 . . ?
C102 C101 H10I 108.5 . . ?
C100 C101 H10J 108.5 . . ?
C102 C101 H10J 108.5 . . ?
H10I C101 H10J 107.5 . . ?
C103 C102 C101 112.4(4) . . ?
C103 C102 H10K 109.1 . . ?
C101 C102 H10K 109.1 . . ?
C103 C102 H10L 109.1 . . ?
C101 C102 H10L 109.1 . . ?
H10K C102 H10L 107.9 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C102 C103 H10O 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C66 O6 Zn3 135.9(2) . . ?
C77 O7 C104 115.9(4) . . ?
C77 O7 Zn3 115.9(2) . . ?
C104 O7 Zn3 128.2(3) . . ?
C105 C104 O7 124.8(6) . . ?
O7 C104 C15X 126.5(10) . . ?
C105 C104 H14A 106.1 . . ?
O7 C104 H14A 106.1 . . ?
C105 C104 H14B 106.1 . . ?
O7 C104 H14B 106.1 . . ?
H14A C104 H14B 106.3 . . ?
O7 C104 H14C 105.7 . . ?
C15X C104 H14C 105.7 . . ?
O7 C104 H14D 105.7 . . ?
C15X C104 H14D 105.7 . . ?
H14C C104 H14D 106.1 . . ?
C104 C105 C106 114.5(10) . . ?
C104 C105 H15A 108.6 . . ?
C106 C105 H15A 108.6 . . ?
C104 C105 H15B 108.6 . . ?
C106 C105 H15B 108.6 . . ?
H15A C105 H15B 107.6 . . ?
C105 C106 C107 131.1(13) . . ?
C105 C106 H16A 104.5 . . ?
C107 C106 H16A 104.5 . . ?
C105 C106 H16B 104.5 . . ?
C107 C106 H16B 104.5 . . ?
H16A C106 H16B 105.6 . . ?
C108 C107 C106 108.7(14) . . ?
C108 C107 H17A 110.0 . . ?
C106 C107 H17A 110.0 . . ?
C108 C107 H17B 110.0 . . ?
C106 C107 H17B 110.0 . . ?
H17A C107 H17B 108.3 . . ?
C107 C108 H18A 109.5 . . ?
C107 C108 H18B 109.5 . . ?
H18A C108 H18B 109.5 . . ?
C107 C108 H18C 109.5 . . ?
H18A C108 H18C 109.5 . . ?
H18B C108 H18C 109.5 . . ?
C104 C15X C16X 115.5(15) . . ?
C104 C15X H10P 108.4 . . ?
C16X C15X H10P 108.4 . . ?
C104 C15X H10Q 108.4 . . ?
C16X C15X H10Q 108.4 . . ?
H10P C15X H10Q 107.5 . . ?
C17X C16X C15X 113.5(18) . . ?
C17X C16X H10R 108.9 . . ?
C15X C16X H10R 108.9 . . ?
C17X C16X H10S 108.9 . . ?
C15X C16X H10S 108.9 . . ?
H10R C16X H10S 107.7 . . ?
C18X C17X C16X 118(2) . . ?
C18X C17X H10T 107.7 . . ?
C16X C17X H10T 107.7 . . ?
C18X C17X H10U 107.7 . . ?
C16X C17X H10U 107.7 . . ?
H10T C17X H10U 107.1 . . ?
C17X C18X H10V 109.5 . . ?
C17X C18X H10W 109.5 . . ?
H10V C18X H10W 109.5 . . ?
C17X C18X H10X 109.5 . . ?
H10V C18X H10X 109.5 . . ?
H10W C18X H10X 109.5 . . ?
C88 O8 Zn2 125.7(2) . . ?
C88 O8 Zn3 137.3(2) . . ?
Zn2 O8 Zn3 96.67(10) . . ?
C60 C55 C56 121.5(3) . . ?
C60 C55 O5 119.2(3) . . ?
C56 C55 O5 119.2(3) . . ?
C57 C56 C55 118.0(3) . . ?
C57 C56 C98 119.4(3) . . ?
C55 C56 C98 122.4(3) . . ?
C56 C57 C58 122.3(3) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C59 C58 C57 117.5(3) . . ?
C59 C58 C61 123.2(3) . . ?
C57 C58 C61 119.3(3) . . ?
C58 C59 C60 122.7(3) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C55 C60 C59 117.7(3) . . ?
C55 C60 C65 122.8(3) . . ?
C59 C60 C65 119.3(3) . . ?
C64 C61 C62 108.2(4) . . ?
C64 C61 C63 109.9(4) . . ?
C62 C61 C63 108.6(4) . . ?
C64 C61 C58 108.4(3) . . ?
C62 C61 C58 111.8(3) . . ?
C63 C61 C58 109.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 C67 109.9(3) . . ?
C60 C65 H65A 109.7 . . ?
C67 C65 H65A 109.7 . . ?
C60 C65 H65B 109.7 . . ?
C67 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O6 C66 C67 121.9(3) . . ?
O6 C66 C71 120.1(3) . . ?
C67 C66 C71 117.9(3) . . ?
C66 C67 C68 120.6(3) . . ?
C66 C67 C65 119.7(3) . . ?
C68 C67 C65 119.5(3) . . ?
C67 C68 C69 122.2(4) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C70 C69 C68 116.2(4) . . ?
C70 C69 C72 121.9(4) . . ?
C68 C69 C72 121.8(4) . . ?
C71 C70 C69 123.8(4) . . ?
C71 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C70 C71 C66 119.3(4) . . ?
C70 C71 C76 120.9(4) . . ?
C66 C71 C76 119.8(3) . . ?
C73 C72 C75 121.1(7) . . ?
C74X C72 C73X 109.7(11) . . ?
C73 C72 C69 114.6(4) . . ?
C74X C72 C69 120.7(7) . . ?
C75 C72 C69 108.3(5) . . ?
C73X C72 C69 114.1(8) . . ?
C74X C72 C75X 103.8(9) . . ?
C73X C72 C75X 99.3(10) . . ?
C69 C72 C75X 106.4(5) . . ?
C73 C72 C74 106.4(6) . . ?
C75 C72 C74 100.3(7) . . ?
C69 C72 C74 103.5(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C73X H73D 109.5 . . ?
C72 C73X H73E 109.5 . . ?
H73D C73X H73E 109.5 . . ?
C72 C73X H73F 109.5 . . ?
H73D C73X H73F 109.5 . . ?
H73E C73X H73F 109.5 . . ?
C72 C74X H74D 109.5 . . ?
C72 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C72 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C72 C75X H75D 109.5 . . ?
C72 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C72 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C71 C76 C78 110.3(3) . . ?
C71 C76 H76A 109.6 . . ?
C78 C76 H76A 109.6 . . ?
C71 C76 H76B 109.6 . . ?
C78 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C78 C77 O7 119.7(3) . . ?
C78 C77 C82 121.3(4) . . ?
O7 C77 C82 119.0(4) . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 C76 122.4(3) . . ?
C79 C78 C76 119.3(4) . . ?
C80 C79 C78 122.8(4) . . ?
C80 C79 H79 118.6 . . ?
C78 C79 H79 118.6 . . ?
C79 C80 C81 117.1(4) . . ?
C79 C80 C83 120.4(4) . . ?
C81 C80 C83 122.6(4) . . ?
C82 C81 C80 122.5(4) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C81 C82 C77 118.1(4) . . ?
C81 C82 C87 119.2(4) . . ?
C77 C82 C87 122.6(3) . . ?
C86 C83 C84 109.3(6) . . ?
C86 C83 C80 111.8(4) . . ?
C84 C83 C80 110.8(5) . . ?
C86 C83 C85 107.1(5) . . ?
C84 C83 C85 111.7(6) . . ?
C80 C83 C85 106.1(5) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 C89 110.9(3) . . ?
C82 C87 H87A 109.5 . . ?
C89 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C89 C87 H87B 109.5 . . ?
H87A C87 H87B 108.0 . . ?
O8 C88 C89 119.9(3) . . ?
O8 C88 C93 120.7(3) . . ?
C89 C88 C93 119.4(3) . . ?
C90 C89 C88 119.2(3) . . ?
C90 C89 C87 120.4(3) . . ?
C88 C89 C87 120.4(3) . . ?
C91 C90 C89 122.8(4) . . ?
C91 C90 H90 118.6 . . ?
C89 C90 H90 118.6 . . ?
C90 C91 C92 116.9(3) . . ?
C90 C91 C94 119.9(4) . . ?
C92 C91 C94 123.1(4) . . ?
C91 C92 C93 122.8(3) . . ?
C91 C92 H92 118.6 . . ?
C93 C92 H92 118.6 . . ?
C92 C93 C88 119.0(3) . . ?
C92 C93 C98 120.1(3) . . ?
C88 C93 C98 120.9(3) . . ?
C95X C94 C96X 123(2) . . ?
C96 C94 C97 114.6(7) . . ?
C95X C94 C91 112.4(8) . . ?
C96 C94 C91 111.6(8) . . ?
C96X C94 C91 114(2) . . ?
C97 C94 C91 114.3(4) . . ?
C96 C94 C95 106.1(6) . . ?
C97 C94 C95 103.0(5) . . ?
C91 C94 C95 106.1(4) . . ?
C95X C94 C97X 103.9(12) . . ?
C96X C94 C97X 100.0(14) . . ?
C91 C94 C97X 99.6(7) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95X H95D 109.5 . . ?
C94 C95X H95E 109.5 . . ?
H95D C95X H95E 109.5 . . ?
C94 C95X H95F 109.5 . . ?
H95D C95X H95F 109.5 . . ?
H95E C95X H95F 109.5 . . ?
C94 C96X H96D 109.5 . . ?
C94 C96X H96E 109.5 . . ?
H96D C96X H96E 109.5 . . ?
C94 C96X H96F 109.5 . . ?
H96D C96X H96F 109.5 . . ?
H96E C96X H96F 109.5 . . ?
C94 C97X H97D 109.5 . . ?
C94 C97X H97E 109.5 . . ?
H97D C97X H97E 109.5 . . ?
C94 C97X H97F 109.5 . . ?
H97D C97X H97F 109.5 . . ?
H97E C97X H97F 109.5 . . ?
C56 C98 C93 110.9(3) . . ?
C56 C98 H98A 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C56 C98 H98B 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C109 O9 Zn2 133.3(3) . . ?
C109 O9 Zn1 127.2(3) . . ?
Zn2 O9 Zn1 99.32(12) . . ?
C111 O10 Zn2 134.2(3) . . ?
C111 O10 Zn3 126.3(3) . . ?
Zn2 O10 Zn3 99.08(11) . . ?
O9 C109 C110 112.7(5) . . ?
O9 C109 H10Y 109.1 . . ?
C110 C109 H10Y 109.1 . . ?
O9 C109 H10Z 109.1 . . ?
C110 C109 H10Z 109.1 . . ?
H10Y C109 H10Z 107.8 . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
O10 C111 C112 118.7(4) . . ?
O10 C111 H11F 107.6 . . ?
C112 C111 H11F 107.6 . . ?
O10 C111 H11G 107.6 . . ?
C112 C111 H11G 107.6 . . ?
H11F C111 H11G 107.1 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C111 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
N1 C113 C114 178.9(5) . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N2 C115 C116 179.5(6) . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
N3 C117 C118 178.5(5) . . ?
C117 C118 H11Q 109.5 . . ?
C117 C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
H11Q C118 H11S 109.5 . . ?
H11R C118 H11S 109.5 . . ?
N4 C119 C120 177.4(12) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N5 C121 C122 173(2) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 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
C1 O1 C45 C46 79.9(5) . . . . ?
Zn1 O1 C45 C46 -119.3(4) . . . . ?
O1 C45 C46 C47 180.0(4) . . . . ?
C45 C46 C47 C48 165.7(11) . . . . ?
C45 C46 C47 C48X 62.5(10) . . . . ?
C46 C47 C48 C49 55(2) . . . . ?
C46 C47 C48X C49X 58.8(16) . . . . ?
O9 Zn1 O2 C12 178.8(3) . . . . ?
O4 Zn1 O2 C12 -15.6(5) . . . . ?
O1 Zn1 O2 C12 80.1(4) . . . . ?
O3 Zn1 O2 C12 -87.5(4) . . . . ?
Zn2 Zn1 O2 C12 -144.0(3) . . . . ?
C23 O3 C50 C51X -72.0(12) . . . . ?
Zn1 O3 C50 C51X 102.8(12) . . . . ?
C23 O3 C50 C51 -166.6(5) . . . . ?
Zn1 O3 C50 C51 8.2(7) . . . . ?
O3 C50 C51 C52 165.4(6) . . . . ?
C50 C51 C52 C53 51.1(12) . . . . ?
C51 C52 C53 C54 176.9(11) . . . . ?
O3 C50 C51X C52X 170.8(14) . . . . ?
C50 C51X C52X C53X -175(2) . . . . ?
C51X C52X C53X C54X 162(3) . . . . ?
C45 O1 C1 C6 -108.4(4) . . . . ?
Zn1 O1 C1 C6 88.2(3) . . . . ?
C45 O1 C1 C2 74.5(4) . . . . ?
Zn1 O1 C1 C2 -89.0(3) . . . . ?
C6 C1 C2 C3 5.2(5) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C44 -170.1(3) . . . . ?
O1 C1 C2 C44 7.0(5) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C44 C2 C3 C4 172.5(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 C7 -177.8(3) . . . . ?
C3 C4 C5 C6 2.6(5) . . . . ?
C7 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C11 -175.3(3) . . . . ?
C2 C1 C6 C5 -3.4(5) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
C2 C1 C6 C11 171.2(3) . . . . ?
O1 C1 C6 C11 -5.9(5) . . . . ?
C3 C4 C7 C10X 55.1(8) . . . . ?
C5 C4 C7 C10X -121.9(8) . . . . ?
C3 C4 C7 C9 -123.8(4) . . . . ?
C5 C4 C7 C9 59.2(4) . . . . ?
C3 C4 C7 C8X -66.8(9) . . . . ?
C5 C4 C7 C8X 116.2(9) . . . . ?
C3 C4 C7 C9X 179.3(9) . . . . ?
C5 C4 C7 C9X 2.3(10) . . . . ?
C3 C4 C7 C10 115.0(4) . . . . ?
C5 C4 C7 C10 -61.9(5) . . . . ?
C3 C4 C7 C8 -3.0(5) . . . . ?
C5 C4 C7 C8 -179.9(4) . . . . ?
C5 C6 C11 C13 73.4(4) . . . . ?
C1 C6 C11 C13 -101.2(4) . . . . ?
Zn1 O2 C12 C13 -88.4(5) . . . . ?
Zn1 O2 C12 C17 93.4(5) . . . . ?
O2 C12 C13 C14 -177.0(4) . . . . ?
C17 C12 C13 C14 1.2(6) . . . . ?
O2 C12 C13 C11 5.8(6) . . . . ?
C17 C12 C13 C11 -176.0(3) . . . . ?
C6 C11 C13 C14 -92.6(4) . . . . ?
C6 C11 C13 C12 84.6(5) . . . . ?
C12 C13 C14 C15 -2.2(7) . . . . ?
C11 C13 C14 C15 175.0(4) . . . . ?
C13 C14 C15 C16 2.1(7) . . . . ?
C13 C14 C15 C18 -176.9(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C18 C15 C16 C17 177.7(4) . . . . ?
C15 C16 C17 C12 0.4(7) . . . . ?
C15 C16 C17 C22 -179.2(4) . . . . ?
O2 C12 C17 C16 177.9(4) . . . . ?
C13 C12 C17 C16 -0.4(6) . . . . ?
O2 C12 C17 C22 -2.6(6) . . . . ?
C13 C12 C17 C22 179.2(3) . . . . ?
C14 C15 C18 C21 170.2(5) . . . . ?
C16 C15 C18 C21 -8.7(7) . . . . ?
C14 C15 C18 C20 -64.8(6) . . . . ?
C16 C15 C18 C20 116.3(5) . . . . ?
C14 C15 C18 C19 53.5(6) . . . . ?
C16 C15 C18 C19 -125.4(5) . . . . ?
C16 C17 C22 C24 91.4(4) . . . . ?
C12 C17 C22 C24 -88.2(5) . . . . ?
C50 O3 C23 C28 -90.9(4) . . . . ?
Zn1 O3 C23 C28 93.1(3) . . . . ?
C50 O3 C23 C24 88.7(4) . . . . ?
Zn1 O3 C23 C24 -87.3(3) . . . . ?
O3 C23 C24 C25 -176.1(3) . . . . ?
C28 C23 C24 C25 3.6(5) . . . . ?
O3 C23 C24 C22 7.9(5) . . . . ?
C28 C23 C24 C22 -172.5(3) . . . . ?
C17 C22 C24 C25 -73.5(4) . . . . ?
C17 C22 C24 C23 102.5(4) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C22 C24 C25 C26 176.1(3) . . . . ?
C24 C25 C26 C27 -3.0(5) . . . . ?
C24 C25 C26 C29 177.2(3) . . . . ?
C25 C26 C27 C28 2.6(5) . . . . ?
C29 C26 C27 C28 -177.6(3) . . . . ?
C26 C27 C28 C23 0.7(5) . . . . ?
C26 C27 C28 C33 -174.3(3) . . . . ?
O3 C23 C28 C27 175.8(3) . . . . ?
C24 C23 C28 C27 -3.9(5) . . . . ?
O3 C23 C28 C33 -9.4(5) . . . . ?
C24 C23 C28 C33 170.9(3) . . . . ?
C25 C26 C29 C31 -113.2(4) . . . . ?
C27 C26 C29 C31 67.0(5) . . . . ?
C25 C26 C29 C30 7.4(5) . . . . ?
C27 C26 C29 C30 -172.4(3) . . . . ?
C25 C26 C29 C32 127.4(4) . . . . ?
C27 C26 C29 C32 -52.4(5) . . . . ?
C27 C28 C33 C35 75.5(4) . . . . ?
C23 C28 C33 C35 -99.3(4) . . . . ?
Zn2 O4 C34 C35 78.0(3) . . . . ?
Zn1 O4 C34 C35 -99.5(3) . . . . ?
Zn2 O4 C34 C39 -99.9(3) . . . . ?
Zn1 O4 C34 C39 82.6(4) . . . . ?
O4 C34 C35 C36 -177.0(3) . . . . ?
C39 C34 C35 C36 0.9(5) . . . . ?
O4 C34 C35 C33 7.4(4) . . . . ?
C39 C34 C35 C33 -174.7(3) . . . . ?
C28 C33 C35 C36 -91.1(4) . . . . ?
C28 C33 C35 C34 84.5(4) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C33 C35 C36 C37 174.6(3) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C35 C36 C37 C40 -177.3(3) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C40 C37 C38 C39 177.8(3) . . . . ?
C37 C38 C39 C34 -0.2(5) . . . . ?
C37 C38 C39 C44 -180.0(3) . . . . ?
O4 C34 C39 C38 177.6(3) . . . . ?
C35 C34 C39 C38 -0.3(4) . . . . ?
O4 C34 C39 C44 -2.6(4) . . . . ?
C35 C34 C39 C44 179.5(3) . . . . ?
C38 C37 C40 C41 -5.2(6) . . . . ?
C36 C37 C40 C41 172.5(4) . . . . ?
C38 C37 C40 C42 123.5(4) . . . . ?
C36 C37 C40 C42 -58.7(5) . . . . ?
C38 C37 C40 C43 -120.3(4) . . . . ?
C36 C37 C40 C43 57.4(4) . . . . ?
C38 C39 C44 C2 90.7(3) . . . . ?
C34 C39 C44 C2 -89.0(4) . . . . ?
C3 C2 C44 C39 -74.5(4) . . . . ?
C1 C2 C44 C39 100.8(4) . . . . ?
C55 O5 C99 C100 92.4(3) . . . . ?
Zn3 O5 C99 C100 -106.8(3) . . . . ?
O5 C99 C100 C101 -174.4(3) . . . . ?
C99 C100 C101 C102 -177.1(4) . . . . ?
C100 C101 C102 C103 -171.0(4) . . . . ?
O10 Zn3 O6 C66 -179.5(3) . . . . ?
O8 Zn3 O6 C66 -10.4(5) . . . . ?
O5 Zn3 O6 C66 80.5(3) . . . . ?
O7 Zn3 O6 C66 -86.1(3) . . . . ?
Zn2 Zn3 O6 C66 -145.1(3) . . . . ?
C77 O7 C104 C105 -91.1(10) . . . . ?
Zn3 O7 C104 C105 87.9(10) . . . . ?
C77 O7 C104 C15X 13.0(16) . . . . ?
Zn3 O7 C104 C15X -168.0(14) . . . . ?
O7 C104 C105 C106 -163.1(10) . . . . ?
C104 C105 C106 C107 109.1(18) . . . . ?
C105 C106 C107 C108 68(2) . . . . ?
O7 C104 C15X C16X -139.2(17) . . . . ?
C104 C15X C16X C17X -51(3) . . . . ?
C15X C16X C17X C18X 120(3) . . . . ?
C99 O5 C55 C60 -110.9(3) . . . . ?
Zn3 O5 C55 C60 86.2(3) . . . . ?
C99 O5 C55 C56 72.2(4) . . . . ?
Zn3 O5 C55 C56 -90.6(3) . . . . ?
C60 C55 C56 C57 5.3(5) . . . . ?
O5 C55 C56 C57 -178.0(3) . . . . ?
C60 C55 C56 C98 -169.6(3) . . . . ?
O5 C55 C56 C98 7.1(5) . . . . ?
C55 C56 C57 C58 -2.6(5) . . . . ?
C98 C56 C57 C58 172.5(3) . . . . ?
C56 C57 C58 C59 -1.0(5) . . . . ?
C56 C57 C58 C61 -178.1(3) . . . . ?
C57 C58 C59 C60 2.2(5) . . . . ?
C61 C58 C59 C60 179.1(3) . . . . ?
C56 C55 C60 C59 -4.2(5) . . . . ?
O5 C55 C60 C59 179.0(3) . . . . ?
C56 C55 C60 C65 170.5(3) . . . . ?
O5 C55 C60 C65 -6.2(5) . . . . ?
C58 C59 C60 C55 0.4(5) . . . . ?
C58 C59 C60 C65 -174.5(3) . . . . ?
C59 C58 C61 C64 -115.5(4) . . . . ?
C57 C58 C61 C64 61.4(5) . . . . ?
C59 C58 C61 C62 3.7(5) . . . . ?
C57 C58 C61 C62 -179.4(4) . . . . ?
C59 C58 C61 C63 124.4(4) . . . . ?
C57 C58 C61 C63 -58.7(5) . . . . ?
C55 C60 C65 C67 -99.5(4) . . . . ?
C59 C60 C65 C67 75.1(4) . . . . ?
Zn3 O6 C66 C67 -89.6(4) . . . . ?
Zn3 O6 C66 C71 94.0(4) . . . . ?
O6 C66 C67 C68 -179.0(3) . . . . ?
C71 C66 C67 C68 -2.5(5) . . . . ?
O6 C66 C67 C65 6.3(5) . . . . ?
C71 C66 C67 C65 -177.2(3) . . . . ?
C60 C65 C67 C66 87.4(4) . . . . ?
C60 C65 C67 C68 -87.3(4) . . . . ?
C66 C67 C68 C69 0.4(5) . . . . ?
C65 C67 C68 C69 175.1(3) . . . . ?
C67 C68 C69 C70 2.0(5) . . . . ?
C67 C68 C69 C72 -174.9(4) . . . . ?
C68 C69 C70 C71 -2.4(6) . . . . ?
C72 C69 C70 C71 174.5(4) . . . . ?
C69 C70 C71 C66 0.4(6) . . . . ?
C69 C70 C71 C76 -177.4(3) . . . . ?
O6 C66 C71 C70 178.7(3) . . . . ?
C67 C66 C71 C70 2.1(5) . . . . ?
O6 C66 C71 C76 -3.5(5) . . . . ?
C67 C66 C71 C76 179.9(3) . . . . ?
C70 C69 C72 C73 168.8(7) . . . . ?
C68 C69 C72 C73 -14.5(8) . . . . ?
C70 C69 C72 C74X 1.6(11) . . . . ?
C68 C69 C72 C74X 178.3(10) . . . . ?
C70 C69 C72 C75 -52.6(7) . . . . ?
C68 C69 C72 C75 124.1(7) . . . . ?
C70 C69 C72 C73X 135.6(10) . . . . ?
C68 C69 C72 C73X -47.7(10) . . . . ?
C70 C69 C72 C75X -115.9(7) . . . . ?
C68 C69 C72 C75X 60.8(7) . . . . ?
C70 C69 C72 C74 53.4(6) . . . . ?
C68 C69 C72 C74 -130.0(5) . . . . ?
C70 C71 C76 C78 87.9(4) . . . . ?
C66 C71 C76 C78 -89.8(4) . . . . ?
C104 O7 C77 C78 92.4(5) . . . . ?
Zn3 O7 C77 C78 -86.7(4) . . . . ?
C104 O7 C77 C82 -89.9(5) . . . . ?
Zn3 O7 C77 C82 91.0(4) . . . . ?
O7 C77 C78 C79 -177.1(3) . . . . ?
C82 C77 C78 C79 5.2(6) . . . . ?
O7 C77 C78 C76 8.4(6) . . . . ?
C82 C77 C78 C76 -169.3(4) . . . . ?
C71 C76 C78 C77 98.7(4) . . . . ?
C71 C76 C78 C79 -75.7(4) . . . . ?
C77 C78 C79 C80 -2.5(6) . . . . ?
C76 C78 C79 C80 172.2(4) . . . . ?
C78 C79 C80 C81 -1.0(7) . . . . ?
C78 C79 C80 C83 179.2(4) . . . . ?
C79 C80 C81 C82 2.0(7) . . . . ?
C83 C80 C81 C82 -178.2(5) . . . . ?
C80 C81 C82 C77 0.6(6) . . . . ?
C80 C81 C82 C87 -175.1(4) . . . . ?
C78 C77 C82 C81 -4.3(6) . . . . ?
O7 C77 C82 C81 178.0(4) . . . . ?
C78 C77 C82 C87 171.3(4) . . . . ?
O7 C77 C82 C87 -6.4(6) . . . . ?
C79 C80 C83 C86 163.7(6) . . . . ?
C81 C80 C83 C86 -16.1(8) . . . . ?
C79 C80 C83 C84 41.5(7) . . . . ?
C81 C80 C83 C84 -138.3(6) . . . . ?
C79 C80 C83 C85 -79.9(7) . . . . ?
C81 C80 C83 C85 100.3(6) . . . . ?
C81 C82 C87 C89 76.0(5) . . . . ?
C77 C82 C87 C89 -99.6(4) . . . . ?
Zn2 O8 C88 C89 76.3(4) . . . . ?
Zn3 O8 C88 C89 -95.8(4) . . . . ?
Zn2 O8 C88 C93 -101.8(3) . . . . ?
Zn3 O8 C88 C93 86.1(4) . . . . ?
O8 C88 C89 C90 -177.0(3) . . . . ?
C93 C88 C89 C90 1.1(5) . . . . ?
O8 C88 C89 C87 5.8(5) . . . . ?
C93 C88 C89 C87 -176.1(3) . . . . ?
C82 C87 C89 C90 -91.0(4) . . . . ?
C82 C87 C89 C88 86.3(4) . . . . ?
C88 C89 C90 C91 0.3(6) . . . . ?
C87 C89 C90 C91 177.5(4) . . . . ?
C89 C90 C91 C92 -1.5(7) . . . . ?
C89 C90 C91 C94 174.7(4) . . . . ?
C90 C91 C92 C93 1.4(6) . . . . ?
C94 C91 C92 C93 -174.6(4) . . . . ?
C91 C92 C93 C88 0.0(5) . . . . ?
C91 C92 C93 C98 179.7(3) . . . . ?
O8 C88 C93 C92 176.9(3) . . . . ?
C89 C88 C93 C92 -1.2(5) . . . . ?
O8 C88 C93 C98 -2.8(5) . . . . ?
C89 C88 C93 C98 179.1(3) . . . . ?
C90 C91 C94 C95X -111.8(12) . . . . ?
C92 C91 C94 C95X 64.1(12) . . . . ?
C90 C91 C94 C96 48.8(8) . . . . ?
C92 C91 C94 C96 -135.3(6) . . . . ?
C90 C91 C94 C96X 33.2(14) . . . . ?
C92 C91 C94 C96X -150.9(13) . . . . ?
C90 C91 C94 C97 -179.1(6) . . . . ?
C92 C91 C94 C97 -3.2(8) . . . . ?
C90 C91 C94 C95 -66.3(6) . . . . ?
C92 C91 C94 C95 109.5(5) . . . . ?
C90 C91 C94 C97X 138.7(10) . . . . ?
C92 C91 C94 C97X -45.4(11) . . . . ?
C57 C56 C98 C93 -75.9(4) . . . . ?
C55 C56 C98 C93 99.0(4) . . . . ?
C92 C93 C98 C56 91.6(4) . . . . ?
C88 C93 C98 C56 -88.7(4) . . . . ?
Zn2 O9 C109 C110 173.2(4) . . . . ?
Zn1 O9 C109 C110 -13.2(8) . . . . ?
Zn2 O10 C111 C112 -178.6(5) . . . . ?
Zn3 O10 C111 C112 -7.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C105 H15A N5 0.99 3.13 3.96(2) 141.7 2_667 yes
C120 H12B O6 0.98 2.59 3.465(6) 148.0 . yes

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.081

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
