# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_amu-1s
_database_code_depnum_ccdc_archive 'CCDC 2247315'
loop_
_audit_author_name
_audit_author_address
'Anna Walczak'
;Center for Advanced Technology Adam Mickiewicz University
Poland
;

_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2023-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H48 N7 O17 S8 Zn4, 7(C3 H7 N O)'
_chemical_formula_sum            'C105 H97 N14 O24 S8 Zn4'
_chemical_formula_weight         2456.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   22.6778(2)
_cell_length_b                   16.29760(10)
_cell_length_c                   30.6684(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6180(10)
_cell_angle_gamma                90
_cell_volume                     11334.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22511
_cell_measurement_temperature    132.2(2)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      3.0500
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_temperature      132.2(2)
_diffrn_detector_area_resol_mean 10.5384
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -41.00   1.00    1.50    --  -41.23 125.00-180.00   33
  2  ω   -116.00 -19.00   1.00    1.50    --  -41.23 -37.00-150.00   97
  3  ω    -73.00  33.00   1.00    1.50    --  -41.23  77.00  30.00  106
  4  ω      0.00  26.00   1.00    1.50    --   41.23 -19.00 -60.00   26
  5  ω     44.00  70.00   1.00    6.00    --  112.00 -61.00-120.00   26
  6  ω     42.00  83.00   1.00    6.00    --  112.00 -77.00-180.00   41
  7  ω     42.00  71.00   1.00    6.00    --  112.00 -61.00 -90.00   29
  8  ω     84.00 151.00   1.00    6.00    --  112.00 111.00 -60.00   67
  9  ω     36.00 100.00   1.00    6.00    --  112.00-111.00 -90.00   64
 10  ω     63.00 151.00   1.00    6.00    --  112.00  15.00 -30.00   88
 11  ω     61.00  91.00   1.00    6.00    --  112.00 -77.00 -90.00   30
 12  ω     94.00 150.00   1.00    6.00    --  112.00  30.00  60.00   56
 13  ω     40.00  65.00   1.00    6.00    --  112.00 -61.00 -60.00   25
 14  ω     46.00  71.00   1.00    6.00    --  112.00 -61.00 -30.00   25
 15  ω    100.00 142.00   1.00    6.00    --  112.00  77.00  60.00   42
 16  ω     40.00  69.00   1.00    6.00    --  112.00 -61.00  30.00   29
 17  ω     48.00  86.00   1.00    6.00    --  112.00-111.00-180.00   38
 18  ω     91.00 116.00   1.00    6.00    --  112.00  45.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19712
_reflns_number_total             23275
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         23275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+7.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(2)
2.a Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01D(H01D), C01E(H01E),
 C01H(H01H), C01I(H01I), C01N(H01N), C01Q(H01Q), C01S(H01S), C01V(H01V),
 C01W(H01W), C01X(H01X), C025(H025), C026(H026), C027(H027), C029(H029),
 C02D(H02D), C02E(H02E), C02G(H02G), C02I(H02I), C02J(H02J), C02L(H02L),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02S(H02S), C02T(H02T),
 C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C033(H033),
 C034(H034), C036(H036), C039(H039), C03B(H03B), C03C(H03C), C03D(H03D),
 C03F(H03F), C03G(H03G), C03H(H03H), C03J(H03J), C03M(H03M), C03O(H03O),
 C03Q(H03Q), C03R(H03U), C03S(H03S), C03T(H03), C03X(H03X), C047(H047), C3(H3)
2.b Idealised Me refined as rotating group:
 C03U(H03K,H03L,H03N), C03V(H03A,H03E,H03I), C03W(H03P,H03R,H03T), C03Y(H03V,
 H03W,H03Y), C03Z(H03Z,H,HA), C041(H04J,H04K,H04L), C042(H04D,H04E,H04F),
 C043(H04M,H04N,H04O), C044(H04P,H04Q,H04R), C046(H04G,H04H,H04I), C048(H04A,
 H04B,H04C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C12A(H12D,H12E,H12F),
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.49660(2) 0.51712(2) 0.26566(2) 0.02614(7) Uani 1 1 d . . . . .
Zn02 Zn 0.49289(2) 0.65597(2) 0.20528(2) 0.02556(7) Uani 1 1 d . . . . .
Zn03 Zn 0.48276(2) -0.03138(2) 0.73069(2) 0.02701(7) Uani 1 1 d . . . . .
Zn04 Zn 0.50709(2) -0.16012(2) 0.79361(2) 0.02653(7) Uani 1 1 d . . . . .
S005 S 0.46812(3) 0.98604(4) -0.06247(2) 0.03752(14) Uani 1 1 d . . . . .
S006 S 0.50717(3) 0.28284(4) 0.56032(2) 0.03979(15) Uani 1 1 d . . . . .
S007 S 0.72324(3) 0.23817(5) 0.90250(2) 0.04154(15) Uani 1 1 d . . . . .
S008 S 0.50208(4) -0.48014(4) 1.06602(2) 0.04498(18) Uani 1 1 d . . . . .
S009 S 0.18593(3) 0.05421(5) 0.90394(2) 0.04427(16) Uani 1 1 d . . . . .
S00A S 0.71654(3) 0.87213(6) 0.40676(2) 0.04892(19) Uani 1 1 d . . . . .
S00B S 0.44685(5) 0.21282(5) 0.43920(2) 0.0580(2) Uani 1 1 d . . . . .
S00C S 0.22464(4) 0.34327(6) 0.08265(2) 0.0530(2) Uani 1 1 d . . . . .
O00D O 0.94236(8) 0.96725(11) 0.27431(5) 0.0337(4) Uani 1 1 d . . . . .
O00E O 0.43263(8) 0.47468(12) 0.22461(6) 0.0360(4) Uani 1 1 d . . . . .
O00F O 0.04228(9) 0.27388(11) 0.75063(6) 0.0368(4) Uani 1 1 d . . . . .
O00G O 0.55174(9) 0.70097(12) 0.24876(6) 0.0393(4) Uani 1 1 d . . . . .
O00H O 0.94256(9) 1.07699(12) 0.31788(6) 0.0368(4) Uani 1 1 d . . . . .
O00I O 0.56368(9) 0.59021(12) 0.29109(6) 0.0387(4) Uani 1 1 d . . . . .
O00J O 0.53896(9) 0.03153(12) 0.77008(6) 0.0411(4) Uani 1 1 d . . . . .
O00K O 0.05948(10) 0.10206(12) 0.20932(6) 0.0408(4) Uani 1 1 d . . . . .
O00L O 0.43186(9) 0.58014(13) 0.17812(6) 0.0401(4) Uani 1 1 d . . . . .
O00M O 0.07136(9) 0.20523(13) 0.25597(6) 0.0411(4) Uani 1 1 d . . . . .
O00N O 0.43018(9) -0.10892(13) 0.81532(6) 0.0408(4) Uani 1 1 d . . . . .
O00O O 0.94568(10) 0.40628(14) 0.79240(7) 0.0496(5) Uani 1 1 d . . . . .
O00P O 0.92152(9) 0.31088(15) 0.74372(6) 0.0463(5) Uani 1 1 d . . . . .
O00Q O 0.51597(9) -0.24335(12) 0.84200(6) 0.0377(4) Uani 1 1 d . . . . .
O00R O 0.55220(10) -0.06486(13) 0.82056(6) 0.0437(5) Uani 1 1 d . . . . .
N00S N 0.48671(9) 0.44527(13) 0.31895(6) 0.0275(4) Uani 1 1 d . . . . .
N00T N 0.49921(9) 0.73967(12) 0.15701(6) 0.0262(4) Uani 1 1 d . . . . .
O00U O 0.41694(9) -0.00167(15) 0.77146(7) 0.0494(5) Uani 1 1 d . . . . .
N00V N 0.47438(10) 0.04535(13) 0.67892(6) 0.0306(4) Uani 1 1 d . . . . .
N00X N 0.47857(11) 0.89940(14) 0.01696(7) 0.0359(5) Uani 1 1 d . . . . .
O00Y O 0.58491(13) 0.42627(16) 0.55375(8) 0.0622(6) Uani 1 1 d . . . . .
N00Z N 0.51210(12) -0.39440(14) 0.98641(7) 0.0374(5) Uani 1 1 d . . . . .
N010 N 0.50003(11) 0.34018(14) 0.47337(7) 0.0377(5) Uani 1 1 d . . . . .
N011 N 0.45337(13) 0.15558(15) 0.52616(7) 0.0463(6) Uani 1 1 d . . . . .
C012 C 0.51461(11) -0.35667(15) 0.90940(7) 0.0280(5) Uani 1 1 d . . . . .
O013 O 0.19760(15) 0.5633(2) 1.02747(8) 0.0767(9) Uani 1 1 d . . . . .
C014 C 0.50098(11) 0.85634(15) 0.09111(7) 0.0285(5) Uani 1 1 d . . . . .
C015 C 0.50306(11) -0.32160(15) 0.83416(7) 0.0299(5) Uani 1 1 d . . . . .
H015 H 0.493973 -0.337818 0.805099 0.036 Uiso 1 1 calc R U . . .
C016 C 0.53195(12) 0.86907(16) 0.12988(8) 0.0327(5) Uani 1 1 d . . . . .
H016 H 0.553945 0.918016 0.134374 0.039 Uiso 1 1 calc R U . . .
C017 C 0.60149(11) 0.06161(16) 0.82941(8) 0.0297(5) Uani 1 1 d . . . . .
C018 C 0.35053(11) -0.01966(16) 0.82882(8) 0.0309(5) Uani 1 1 d . . . . .
C019 C 0.61099(11) 0.14050(16) 0.81342(7) 0.0299(5) Uani 1 1 d . . . . .
H019 H 0.591603 0.157487 0.787333 0.036 Uiso 1 1 calc R U . . .
C01A C 0.10621(11) 0.16104(16) 0.80010(8) 0.0316(5) Uani 1 1 d . . . . .
H01A H 0.093202 0.145054 0.771798 0.038 Uiso 1 1 calc R U . . .
C01B C 0.50986(12) -0.41566(15) 0.94520(7) 0.0300(5) Uani 1 1 d . . . . .
C01C C 0.11675(11) 0.21367(16) 0.18685(8) 0.0305(5) Uani 1 1 d . . . . .
C01D C 0.50236(12) -0.38024(15) 0.86674(7) 0.0314(5) Uani 1 1 d . . . . .
H01D H 0.493625 -0.435862 0.860039 0.038 Uiso 1 1 calc R U . . .
C01E C 0.52980(12) -0.22025(15) 0.88314(8) 0.0321(5) Uani 1 1 d . . . . .
H01E H 0.540217 -0.164694 0.888581 0.039 Uiso 1 1 calc R U . . .
C01F C 0.47345(12) 0.13931(16) 0.60353(7) 0.0332(5) Uani 1 1 d . . . . .
C01G C 0.06704(11) 0.30166(16) 0.78437(8) 0.0313(5) Uani 1 1 d . . . . .
C01H C 0.50219(12) 0.47952(16) 0.35730(8) 0.0337(5) Uani 1 1 d . . . . .
H01H H 0.514980 0.535024 0.357708 0.040 Uiso 1 1 calc R U . . .
C01I C 0.46953(12) 0.78388(16) 0.08590(7) 0.0323(5) Uani 1 1 d . . . . .
H01I H 0.448440 0.773294 0.059564 0.039 Uiso 1 1 calc R U . . .
C01J C 0.61248(11) 0.71338(16) 0.31117(8) 0.0309(5) Uani 1 1 d . . . . .
C01K C 0.56106(11) 0.00517(16) 0.80490(8) 0.0303(5) Uani 1 1 d . . . . .
C01L C 0.86471(11) 0.32139(17) 0.80759(8) 0.0327(5) Uani 1 1 d . . . . .
N01M N 0.12573(13) 0.46869(18) 1.01436(9) 0.0514(6) Uani 1 1 d . . . . .
C01N C 0.53016(11) 0.80900(16) 0.16190(7) 0.0317(5) Uani 1 1 d . . . . .
H01N H 0.551698 0.817409 0.188265 0.038 Uiso 1 1 calc R U . . .
C01O C 0.09828(11) 0.24168(16) 0.81383(8) 0.0326(5) Uani 1 1 d . . . . .
C01P C 0.87328(11) 0.97223(17) 0.33138(8) 0.0327(5) Uani 1 1 d . . . . .
C01Q C 0.46924(12) 0.72738(15) 0.11941(7) 0.0305(5) Uani 1 1 d . . . . .
H01Q H 0.447192 0.678228 0.115852 0.037 Uiso 1 1 calc R U . . .
C01R C 0.48096(12) 0.35606(16) 0.39562(8) 0.0337(5) Uani 1 1 d . . . . .
C01S C 0.12133(11) 0.18187(16) 0.14493(8) 0.0332(5) Uani 1 1 d . . . . .
H01S H 0.101826 0.132028 0.137705 0.040 Uiso 1 1 calc R U . . .
C01T C 0.91430(11) 0.34853(17) 0.77889(8) 0.0334(5) Uani 1 1 d . . . . .
C01U C 0.41409(11) 0.51134(16) 0.19108(8) 0.0318(5) Uani 1 1 d . . . . .
C01V C 0.32667(12) -0.07095(17) 0.86056(8) 0.0352(5) Uani 1 1 d . . . . .
H01V H 0.345124 -0.121909 0.867039 0.042 Uiso 1 1 calc R U . . .
C01W C 0.50069(12) 0.11866(17) 0.67827(8) 0.0363(6) Uani 1 1 d . . . . .
H01W H 0.519587 0.138096 0.704067 0.044 Uiso 1 1 calc R U . . .
C01X C 0.50013(13) 0.43682(16) 0.39600(8) 0.0351(5) Uani 1 1 d . . . . .
H01X H 0.511679 0.462356 0.422597 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.50104(12) 0.91638(15) 0.05558(7) 0.0307(5) Uani 1 1 d . . . . .
C01Z C 0.67726(11) 0.16908(17) 0.87297(8) 0.0329(5) Uani 1 1 d . . . . .
C020 C 0.57312(11) 0.66397(16) 0.28144(7) 0.0307(5) Uani 1 1 d . . . . .
C021 C 0.08009(11) 0.17034(16) 0.22002(8) 0.0312(5) Uani 1 1 d . . . . .
C022 C 0.25012(12) 0.02787(17) 0.87395(8) 0.0345(5) Uani 1 1 d . . . . .
C023 C 0.40317(11) -0.04566(17) 0.80332(8) 0.0335(5) Uani 1 1 d . . . . .
C025 C 0.64827(12) 0.19438(16) 0.83501(8) 0.0340(5) Uani 1 1 d . . . . .
H025 H 0.654055 0.248265 0.824045 0.041 Uiso 1 1 calc R U . . .
C026 C 0.44616(13) 0.01918(16) 0.64270(8) 0.0372(6) Uani 1 1 d . . . . .
H026 H 0.426640 -0.032366 0.643403 0.045 Uiso 1 1 calc R U . . .
C027 C 0.63071(12) 0.68166(17) 0.35136(8) 0.0358(5) Uani 1 1 d . . . . .
H027 H 0.620252 0.627268 0.359303 0.043 Uiso 1 1 calc R U . . .
C028 C 0.92294(11) 1.00877(16) 0.30587(7) 0.0297(5) Uani 1 1 d . . . . .
C029 C 0.46731(12) 0.36803(17) 0.31839(8) 0.0346(5) Uani 1 1 d . . . . .
H029 H 0.455693 0.344205 0.291363 0.041 Uiso 1 1 calc R U . . .
O02C O 0.22821(13) 0.3453(2) 0.93910(12) 0.0843(10) Uani 1 1 d . . . . .
C02D C 0.27611(12) -0.04801(17) 0.88275(8) 0.0364(5) Uani 1 1 d . . . . .
H02D H 0.259401 -0.083751 0.903735 0.044 Uiso 1 1 calc R U . . .
C02E C 0.85236(12) 0.36491(17) 0.84561(8) 0.0370(5) Uani 1 1 d . . . . .
H02E H 0.874496 0.412670 0.852664 0.044 Uiso 1 1 calc R U . . .
O02F O 0.76990(16) 0.6766(2) 0.46719(10) 0.0845(10) Uani 1 1 d . . . . .
C02G C 0.62884(12) 0.79226(17) 0.29936(8) 0.0356(5) Uani 1 1 d . . . . .
H02G H 0.617044 0.813499 0.271768 0.043 Uiso 1 1 calc R U . . .
O02H O 0.59978(15) 0.8827(2) -0.04359(13) 0.0974(12) Uani 1 1 d . . . . .
C02I C 0.13288(12) 0.10391(17) 0.82730(8) 0.0354(5) Uani 1 1 d . . . . .
H02I H 0.137934 0.048900 0.817797 0.043 Uiso 1 1 calc R U . . .
C02J C 0.80806(13) 0.33898(18) 0.87314(8) 0.0376(6) Uani 1 1 d . . . . .
H02J H 0.799500 0.369382 0.898731 0.045 Uiso 1 1 calc R U . . .
C02K C 0.47441(13) 0.18585(17) 0.56256(8) 0.0371(6) Uani 1 1 d . . . . .
C02L C 0.50134(14) 0.16718(18) 0.64135(8) 0.0404(6) Uani 1 1 d . . . . .
H02L H 0.520600 0.218941 0.641768 0.049 Uiso 1 1 calc R U . . .
C02M C 0.48639(12) 0.96627(16) -0.00879(7) 0.0322(5) Uani 1 1 d . . . . .
C02N C 0.66418(13) 0.72962(19) 0.37980(8) 0.0392(6) Uani 1 1 d . . . . .
H02N H 0.676556 0.708114 0.407202 0.047 Uiso 1 1 calc R U . . .
C02O C 0.44440(13) 0.06408(17) 0.60459(8) 0.0380(6) Uani 1 1 d . . . . .
H02O H 0.423815 0.044128 0.579620 0.046 Uiso 1 1 calc R U . . .
C02P C 0.83261(12) 0.25131(19) 0.79807(9) 0.0397(6) Uani 1 1 d . . . . .
H02P H 0.840689 0.221356 0.772240 0.048 Uiso 1 1 calc R U . . .
C02Q C 0.14501(13) 0.28726(18) 0.19679(8) 0.0391(6) Uani 1 1 d . . . . .
H02Q H 0.141946 0.309615 0.225289 0.047 Uiso 1 1 calc R U . . .
N02R N 0.83256(13) 0.7835(2) 0.47917(9) 0.0557(7) Uani 1 1 d . . . . .
C02S C 0.15409(12) 0.22220(18) 0.11358(8) 0.0378(6) Uani 1 1 d . . . . .
H02S H 0.156771 0.200203 0.084983 0.045 Uiso 1 1 calc R U . . .
C02T C 0.29419(13) 0.47309(19) 0.10636(9) 0.0415(6) Uani 1 1 d . . . . .
H02T H 0.272962 0.502624 0.084579 0.050 Uiso 1 1 calc R U . . .
C02U C 0.15226(11) 0.12763(18) 0.86874(8) 0.0353(5) Uani 1 1 d . . . . .
C02V C 0.67948(12) 0.80920(19) 0.36802(8) 0.0370(6) Uani 1 1 d . . . . .
C02W C 0.46360(14) 0.32161(17) 0.35601(8) 0.0401(6) Uani 1 1 d . . . . .
H02W H 0.449370 0.266819 0.354812 0.048 Uiso 1 1 calc R U . . .
C02X C 0.36791(11) 0.46905(17) 0.16393(8) 0.0336(5) Uani 1 1 d . . . . .
C02Y C 0.84600(13) 1.01800(19) 0.36375(9) 0.0409(6) Uani 1 1 d . . . . .
H02Y H 0.860466 1.071119 0.370819 0.049 Uiso 1 1 calc R U . . .
C02Z C 0.32448(11) 0.05647(17) 0.82122(8) 0.0346(5) Uani 1 1 d . . . . .
H02Z H 0.341065 0.092431 0.800282 0.042 Uiso 1 1 calc R U . . .
C030 C 0.35515(12) 0.38626(18) 0.17088(9) 0.0382(6) Uani 1 1 d . . . . .
H030 H 0.375459 0.356747 0.193134 0.046 Uiso 1 1 calc R U . . .
N031 N 0.63189(14) 0.5423(2) 0.53388(13) 0.0662(9) Uani 1 1 d . . . . .
C032 C 0.33818(13) 0.51164(18) 0.13096(9) 0.0405(6) Uani 1 1 d . . . . .
H032 H 0.347963 0.567258 0.125232 0.049 Uiso 1 1 calc R U . . .
C033 C 0.66221(13) 0.84019(18) 0.32749(9) 0.0396(6) Uani 1 1 d . . . . .
H033 H 0.673336 0.894137 0.319203 0.048 Uiso 1 1 calc R U . . .
C034 C 0.85299(13) 0.89313(18) 0.32275(9) 0.0395(6) Uani 1 1 d . . . . .
H034 H 0.871746 0.860889 0.301133 0.047 Uiso 1 1 calc R U . . .
C035 C 0.28175(13) 0.3907(2) 0.11411(9) 0.0417(6) Uani 1 1 d . . . . .
C036 C 0.27487(12) 0.08051(17) 0.84367(9) 0.0373(5) Uani 1 1 d . . . . .
H036 H 0.257797 0.132849 0.838398 0.045 Uiso 1 1 calc R U . . .
C037 C 0.46325(15) 0.21209(18) 0.49426(8) 0.0440(7) Uani 1 1 d . . . . .
C038 C 0.47906(14) 0.31035(17) 0.43674(8) 0.0397(6) Uani 1 1 d . . . . .
C039 C 0.17749(14) 0.32823(19) 0.16568(9) 0.0430(6) Uani 1 1 d . . . . .
H039 H 0.195998 0.378938 0.172618 0.052 Uiso 1 1 calc R U . . .
C03A C 0.18292(12) 0.29468(19) 0.12408(8) 0.0383(6) Uani 1 1 d . . . . .
C03B C 0.66738(12) 0.09093(18) 0.88964(8) 0.0381(6) Uani 1 1 d . . . . .
H03B H 0.686787 0.074114 0.915749 0.046 Uiso 1 1 calc R U . . .
C03C C 0.31293(14) 0.34712(19) 0.14537(10) 0.0444(6) Uani 1 1 d . . . . .
H03C H 0.305418 0.290285 0.149375 0.053 Uiso 1 1 calc R U . . .
C03D C 0.78859(13) 0.22421(19) 0.82592(10) 0.0419(6) Uani 1 1 d . . . . .
H03D H 0.767153 0.175595 0.819347 0.050 Uiso 1 1 calc R U . . .
C03E C 0.49093(13) 0.28367(17) 0.50531(8) 0.0372(6) Uani 1 1 d . . . . .
C03F C 0.62924(12) 0.03750(18) 0.86820(9) 0.0380(6) Uani 1 1 d . . . . .
H03F H 0.622011 -0.015462 0.879927 0.046 Uiso 1 1 calc R U . . .
C03G C 0.11748(14) 0.26462(18) 0.85535(9) 0.0436(7) Uani 1 1 d . . . . .
H03G H 0.112355 0.319561 0.864937 0.052 Uiso 1 1 calc R U . . .
C03H C 0.80590(13) 0.86111(19) 0.34529(9) 0.0426(6) Uani 1 1 d . . . . .
H03H H 0.792816 0.806768 0.339538 0.051 Uiso 1 1 calc R U . . .
C03I C 0.77759(12) 0.90867(19) 0.37650(8) 0.0391(6) Uani 1 1 d . . . . .
C03J C 0.14412(13) 0.20743(19) 0.88281(9) 0.0421(6) Uani 1 1 d . . . . .
H03J H 0.156730 0.223151 0.911247 0.051 Uiso 1 1 calc R U . . .
O03K O 0.30247(17) 0.2597(2) 0.81358(14) 0.1025(13) Uani 1 1 d . . . . .
N03L N 0.69353(14) 0.9000(2) -0.02141(12) 0.0701(9) Uani 1 1 d . . . . .
C03M C 0.79787(14) 0.9867(2) 0.38576(9) 0.0449(7) Uani 1 1 d . . . . .
H03M H 0.778843 1.018931 0.407233 0.054 Uiso 1 1 calc R U . . .
N03N N 0.32369(16) 0.3079(2) 0.94553(14) 0.0757(10) Uani 1 1 d . . . . .
C03O C 0.30912(17) 0.3207(2) 0.79259(11) 0.0524(7) Uani 1 1 d . . . . .
H03O H 0.346584 0.346380 0.795363 0.063 Uiso 1 1 calc R U . . .
N03P N 0.27075(15) 0.3573(3) 0.76582(14) 0.0799(12) Uani 1 1 d . . . . .
C03Q C 0.59696(16) 0.4783(2) 0.52634(12) 0.0567(8) Uani 1 1 d . . . . .
H03Q H 0.580300 0.472376 0.497954 0.068 Uiso 1 1 calc R U . . .
C03R C 0.78081(18) 0.7446(3) 0.48194(11) 0.0602(9) Uani 1 1 d . . . . .
H03U H 0.749920 0.772184 0.496638 0.072 Uiso 1 1 calc R U . . .
C03S C 0.17598(18) 0.5073(2) 1.00586(10) 0.0561(8) Uani 1 1 d . . . . .
H03S H 0.196984 0.490030 0.980846 0.067 Uiso 1 1 calc R U . . .
C03T C 0.6509(2) 0.8675(3) -0.04577(13) 0.0668(10) Uani 1 1 d . . . . .
H03 H 0.662372 0.828265 -0.066985 0.080 Uiso 1 1 calc R U . . .
C03U C 0.10602(18) 0.3995(3) 0.98882(14) 0.0654(10) Uani 1 1 d . . . . .
H03K H 0.132499 0.391601 0.964127 0.098 Uiso 1 1 calc R U . . .
H03L H 0.065901 0.409669 0.977943 0.098 Uiso 1 1 calc R U . . .
H03N H 0.106281 0.350063 1.007044 0.098 Uiso 1 1 calc R U . . .
C03V C 0.28361(19) 0.4316(3) 0.74277(13) 0.0656(10) Uani 1 1 d . . . . .
H03A H 0.258591 0.475928 0.753658 0.098 Uiso 1 1 calc R U . . .
H03E H 0.275871 0.423520 0.711558 0.098 Uiso 1 1 calc R U . . .
H03I H 0.325169 0.446034 0.747322 0.098 Uiso 1 1 calc R U . . .
C03W C 0.0911(2) 0.4905(3) 1.05159(15) 0.0774(12) Uani 1 1 d . . . . .
H03P H 0.095077 0.447748 1.073926 0.116 Uiso 1 1 calc R U . . .
H03R H 0.049617 0.495593 1.042796 0.116 Uiso 1 1 calc R U . . .
H03T H 0.105086 0.542901 1.063456 0.116 Uiso 1 1 calc R U . . .
C03X C 0.2712(2) 0.3074(3) 0.92661(16) 0.0773(13) Uani 1 1 d . . . . .
H03X H 0.266539 0.274775 0.901130 0.093 Uiso 1 1 calc R U . . .
C03Y C 0.88072(19) 0.7467(3) 0.45528(15) 0.0789(12) Uani 1 1 d . . . . .
H03V H 0.870580 0.689963 0.447743 0.118 Uiso 1 1 calc R U . . .
H03W H 0.916547 0.747238 0.473434 0.118 Uiso 1 1 calc R U . . .
H03Y H 0.887546 0.778056 0.428538 0.118 Uiso 1 1 calc R U . . .
C03Z C 0.8399(2) 0.8649(3) 0.49597(15) 0.0758(12) Uani 1 1 d . . . . .
H03Z H 0.851392 0.901857 0.472329 0.114 Uiso 1 1 calc R U . . .
H H 0.870575 0.864867 0.518692 0.114 Uiso 1 1 calc R U . . .
HA H 0.802593 0.883774 0.508390 0.114 Uiso 1 1 calc R U . . .
O040 O 0.2820(3) 0.1355(4) 0.15213(19) 0.153(2) Uani 1 1 d . . . . .
C041 C 0.3336(2) 0.3582(4) 0.98436(18) 0.0989(17) Uani 1 1 d . . . . .
H04J H 0.362747 0.400748 0.978012 0.148 Uiso 1 1 calc R U . . .
H04K H 0.348143 0.323502 1.008248 0.148 Uiso 1 1 calc R U . . .
H04L H 0.296387 0.384012 0.992854 0.148 Uiso 1 1 calc R U . . .
C042 C 0.6444(3) 0.5999(3) 0.4989(2) 0.110(2) Uani 1 1 d . . . . .
H04D H 0.685859 0.594784 0.490525 0.164 Uiso 1 1 calc R U . . .
H04E H 0.636904 0.656011 0.508949 0.164 Uiso 1 1 calc R U . . .
H04F H 0.619011 0.587798 0.473680 0.164 Uiso 1 1 calc R U . . .
C043 C 0.3727(3) 0.2617(4) 0.9282(3) 0.134(3) Uani 1 1 d . . . . .
H04M H 0.386340 0.221630 0.949896 0.201 Uiso 1 1 calc R U . . .
H04N H 0.405029 0.299241 0.921218 0.201 Uiso 1 1 calc R U . . .
H04O H 0.359991 0.232848 0.901646 0.201 Uiso 1 1 calc R U . . .
C044 C 0.6811(2) 0.9611(5) 0.0102(2) 0.126(3) Uani 1 1 d . . . . .
H04P H 0.640909 0.981609 0.005694 0.189 Uiso 1 1 calc R U . . .
H04Q H 0.709171 1.006439 0.007336 0.189 Uiso 1 1 calc R U . . .
H04R H 0.684731 0.937292 0.039486 0.189 Uiso 1 1 calc R U . . .
N045 N 0.2460(3) 0.0619(4) 0.21390(18) 0.138(3) Uani 1 1 d . . . . .
C046 C 0.6596(3) 0.5534(5) 0.5756(2) 0.122(2) Uani 1 1 d . . . . .
H04G H 0.637578 0.523153 0.597710 0.183 Uiso 1 1 calc R U . . .
H04H H 0.660033 0.611924 0.582993 0.183 Uiso 1 1 calc R U . . .
H04I H 0.700156 0.532811 0.574636 0.183 Uiso 1 1 calc R U . . .
C047 C 0.2780(4) 0.1187(5) 0.1927(2) 0.131(3) Uani 1 1 d . . . . .
H047 H 0.301801 0.152091 0.211144 0.157 Uiso 1 1 calc R U . . .
C048 C 0.2044(3) 0.0105(4) 0.1920(3) 0.153(4) Uani 1 1 d . . . . .
H04A H 0.164333 0.029688 0.198028 0.230 Uiso 1 1 calc R U . . .
H04B H 0.208902 -0.046070 0.202405 0.230 Uiso 1 1 calc R U . . .
H04C H 0.211260 0.012379 0.160529 0.230 Uiso 1 1 calc R U . . .
C12 C 0.2236(4) 0.0946(7) 0.2605(2) 0.076(3) Uani 0.503(9) 1 d . . P A 1
H12A H 0.243566 0.064064 0.283910 0.114 Uiso 0.503(9) 1 calc R U P A 1
H12B H 0.180883 0.086399 0.262581 0.114 Uiso 0.503(9) 1 calc R U P A 1
H12C H 0.232642 0.153145 0.263410 0.114 Uiso 0.503(9) 1 calc R U P A 1
C13 C 0.7541(3) 0.8741(6) -0.0247(4) 0.205(6) Uani 1 1 d . . . . .
H13A H 0.766606 0.848175 0.002745 0.308 Uiso 1 1 calc R U . . .
H13B H 0.779130 0.921799 -0.030418 0.308 Uiso 1 1 calc R U . . .
H13C H 0.757782 0.834550 -0.048589 0.308 Uiso 1 1 calc R U . . .
C12A C 0.2821(6) -0.0190(17) 0.2469(4) 0.223(15) Uani 0.497(9) 1 d . . P A 2
H12D H 0.324862 -0.016002 0.243153 0.335 Uiso 0.497(9) 1 calc R U P A 2
H12E H 0.267815 -0.072907 0.237296 0.335 Uiso 0.497(9) 1 calc R U P A 2
H12F H 0.272598 -0.011040 0.277701 0.335 Uiso 0.497(9) 1 calc R U P A 2
C1 C 0.2221(6) 0.3063(8) 0.7455(6) 0.095(5) Uani 0.49(2) 1 d . . P B 1
H1A H 0.231417 0.295033 0.714966 0.143 Uiso 0.49(2) 1 calc R U P B 1
H1B H 0.184769 0.336458 0.746977 0.143 Uiso 0.49(2) 1 calc R U P B 1
H1C H 0.218521 0.254445 0.761413 0.143 Uiso 0.49(2) 1 calc R U P B 1
C1A C 0.2101(6) 0.374(3) 0.7846(13) 0.27(3) Uani 0.51(2) 1 d . . P B 2
H1AA H 0.186653 0.323667 0.784078 0.408 Uiso 0.51(2) 1 calc R U P B 2
H1AB H 0.190112 0.416361 0.767078 0.408 Uiso 0.51(2) 1 calc R U P B 2
H1AC H 0.214384 0.393473 0.814736 0.408 Uiso 0.51(2) 1 calc R U P B 2
O1 O 0.06779(11) 0.37621(13) 0.79521(7) 0.0509(6) Uani 1 1 d . . . . .
C2 C 0.77623(11) 0.26858(17) 0.86329(8) 0.0338(5) Uani 1 1 d . . . . .
C3 C 0.52926(13) -0.27503(16) 0.91760(8) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.538707 -0.257306 0.946348 0.041 Uiso 1 1 calc R U . . .
C4 C 0.50441(13) -0.46339(15) 1.01058(7) 0.0331(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn02 2.9247(4) . ?
Zn01 O00D 2.0287(18) 2_645 ?
Zn01 O00E 2.0317(18) . ?
Zn01 O00I 2.0775(19) . ?
Zn01 O00K 2.0356(19) 2 ?
Zn01 N00S 2.0249(18) . ?
Zn02 O00G 2.0146(18) . ?
Zn02 O00H 2.0800(19) 2_645 ?
Zn02 O00L 2.0278(19) . ?
Zn02 O00M 2.0538(19) 2 ?
Zn02 N00T 2.0192(18) . ?
Zn03 Zn04 2.8996(4) . ?
Zn03 O00J 2.025(2) . ?
Zn03 O00O 2.047(2) 2_646 ?
Zn03 O00U 2.016(2) . ?
Zn03 N00V 2.0283(18) . ?
Zn03 O1 2.048(2) 2_546 ?
Zn04 O00F 2.0539(19) 2_546 ?
Zn04 O00N 2.0510(19) . ?
Zn04 O00P 2.048(2) 2_646 ?
Zn04 O00Q 2.0190(18) . ?
Zn04 O00R 2.030(2) . ?
S005 C01Y 1.749(3) 3_675 ?
S005 C02M 1.724(2) . ?
S006 C02K 1.748(3) . ?
S006 C03E 1.723(2) . ?
S007 C01Z 1.776(3) . ?
S007 C2 1.779(3) . ?
S008 C01B 1.753(3) 3_647 ?
S008 C4 1.723(2) . ?
S009 C022 1.783(3) . ?
S009 C02U 1.778(3) . ?
S00A C02V 1.774(3) . ?
S00A C03I 1.778(3) . ?
S00B C037 1.725(3) . ?
S00B C038 1.751(3) . ?
S00C C035 1.783(3) . ?
S00C C03A 1.778(3) . ?
O00D C028 1.264(3) . ?
O00E C01U 1.258(3) . ?
O00F C01G 1.256(3) . ?
O00G C020 1.262(3) . ?
O00H C028 1.251(3) . ?
O00I C020 1.257(3) . ?
O00J C01K 1.251(3) . ?
O00K C021 1.249(3) . ?
O00L C01U 1.257(3) . ?
O00M C021 1.258(3) . ?
O00N C023 1.252(3) . ?
O00O C01T 1.248(3) . ?
O00P C01T 1.253(3) . ?
O00Q C015 1.330(3) . ?
O00Q C01E 1.350(3) . ?
O00R C01K 1.255(3) . ?
N00S C01H 1.345(3) . ?
N00S C029 1.334(3) . ?
N00T C01N 1.338(3) . ?
N00T C01Q 1.347(3) . ?
O00U C023 1.254(3) . ?
N00V C01W 1.336(3) . ?
N00V C026 1.345(3) . ?
N00X C01Y 1.314(3) . ?
N00X C02M 1.359(3) . ?
O00Y C03Q 1.227(4) . ?
N00Z C01B 1.311(3) . ?
N00Z C4 1.359(3) . ?
N010 C038 1.309(4) . ?
N010 C03E 1.362(3) . ?
N011 C02K 1.306(4) . ?
N011 C037 1.364(3) . ?
C012 C01B 1.464(3) . ?
C012 C01D 1.389(3) . ?
C012 C3 1.394(4) . ?
O013 C03S 1.227(4) . ?
C014 C016 1.390(3) . ?
C014 C01I 1.388(4) . ?
C014 C01Y 1.464(3) . ?
C015 H015 0.9500 . ?
C015 C01D 1.383(3) . ?
C016 H016 0.9500 . ?
C016 C01N 1.388(3) . ?
C017 C019 1.394(3) . ?
C017 C01K 1.496(4) . ?
C017 C03F 1.396(3) . ?
C018 C01V 1.396(4) . ?
C018 C023 1.496(4) . ?
C018 C02Z 1.393(4) . ?
C019 H019 0.9500 . ?
C019 C025 1.383(4) . ?
C01A H01A 0.9500 . ?
C01A C01O 1.392(4) . ?
C01A C02I 1.385(4) . ?
C01C C01S 1.391(3) . ?
C01C C021 1.498(3) . ?
C01C C02Q 1.392(4) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C3 1.384(3) . ?
C01F C02K 1.468(3) . ?
C01F C02L 1.391(4) . ?
C01F C02O 1.392(4) . ?
C01G C01O 1.503(4) . ?
C01G O1 1.260(3) . ?
C01H H01H 0.9500 . ?
C01H C01X 1.377(3) . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.380(3) . ?
C01J C020 1.503(3) . ?
C01J C027 1.395(3) . ?
C01J C02G 1.387(4) . ?
C01L C01T 1.502(3) . ?
C01L C02E 1.396(4) . ?
C01L C02P 1.384(4) . ?
N01M C03S 1.330(5) . ?
N01M C03U 1.442(5) . ?
N01M C03W 1.437(5) . ?
C01N H01N 0.9500 . ?
C01O C03G 1.392(3) . ?
C01P C028 1.501(3) . ?
C01P C02Y 1.392(4) . ?
C01P C034 1.393(4) . ?
C01Q H01Q 0.9500 . ?
C01R C01X 1.386(4) . ?
C01R C02W 1.391(4) . ?
C01R C038 1.466(3) . ?
C01S H01S 0.9500 . ?
C01S C02S 1.387(4) . ?
C01U C02X 1.499(4) . ?
C01V H01V 0.9500 . ?
C01V C02D 1.391(4) . ?
C01W H01W 0.9500 . ?
C01W C02L 1.381(3) . ?
C01X H01X 0.9500 . ?
C01Z C025 1.393(4) . ?
C01Z C03B 1.392(4) . ?
C022 C02D 1.395(4) . ?
C022 C036 1.387(4) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02O 1.379(3) . ?
C027 H027 0.9500 . ?
C027 C02N 1.391(4) . ?
C029 H029 0.9500 . ?
C029 C02W 1.383(3) . ?
O02C C03X 1.220(5) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02J 1.385(4) . ?
O02F C03R 1.221(5) . ?
C02G H02G 0.9500 . ?
C02G C033 1.383(4) . ?
O02H C03T 1.189(5) . ?
C02I H02I 0.9500 . ?
C02I C02U 1.395(4) . ?
C02J H02J 0.9500 . ?
C02J C2 1.387(4) . ?
C02L H02L 0.9500 . ?
C02M C02M 1.369(5) 3_675 ?
C02N H02N 0.9500 . ?
C02N C02V 1.391(4) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C03D 1.393(4) . ?
C02Q H02Q 0.9500 . ?
C02Q C039 1.383(4) . ?
N02R C03R 1.338(5) . ?
N02R C03Y 1.452(5) . ?
N02R C03Z 1.432(5) . ?
C02S H02S 0.9500 . ?
C02S C03A 1.386(4) . ?
C02T H02T 0.9500 . ?
C02T C032 1.394(4) . ?
C02T C035 1.393(4) . ?
C02U C03J 1.383(4) . ?
C02V C033 1.394(4) . ?
C02W H02W 0.9500 . ?
C02X C030 1.397(4) . ?
C02X C032 1.394(4) . ?
C02Y H02Y 0.9500 . ?
C02Y C03M 1.387(4) . ?
C02Z H02Z 0.9500 . ?
C02Z C036 1.382(4) . ?
C030 H030 0.9500 . ?
C030 C03C 1.385(4) . ?
N031 C03Q 1.330(5) . ?
N031 C042 1.456(6) . ?
N031 C046 1.430(7) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C03H 1.381(4) . ?
C035 C03C 1.382(4) . ?
C036 H036 0.9500 . ?
C037 C03E 1.366(4) . ?
C039 H039 0.9500 . ?
C039 C03A 1.395(4) . ?
C03B H03B 0.9500 . ?
C03B C03F 1.388(4) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C2 1.386(4) . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03J 1.390(4) . ?
C03H H03H 0.9500 . ?
C03H C03I 1.394(4) . ?
C03I C03M 1.380(4) . ?
C03J H03J 0.9500 . ?
O03K C03O 1.195(5) . ?
N03L C03T 1.325(5) . ?
N03L C044 1.420(6) . ?
N03L C13 1.442(7) . ?
C03M H03M 0.9500 . ?
N03N C03X 1.318(6) . ?
N03N C041 1.461(7) . ?
N03N C043 1.449(6) . ?
C03O H03O 0.9500 . ?
C03O N03P 1.331(5) . ?
N03P C03V 1.433(5) . ?
N03P C1 1.510(10) . ?
N03P C1A 1.52(2) . ?
C03Q H03Q 0.9500 . ?
C03R H03U 0.9500 . ?
C03S H03S 0.9500 . ?
C03T H03 0.9500 . ?
C03U H03K 0.9800 . ?
C03U H03L 0.9800 . ?
C03U H03N 0.9800 . ?
C03V H03A 0.9800 . ?
C03V H03E 0.9800 . ?
C03V H03I 0.9800 . ?
C03W H03P 0.9800 . ?
C03W H03R 0.9800 . ?
C03W H03T 0.9800 . ?
C03X H03X 0.9500 . ?
C03Y H03V 0.9800 . ?
C03Y H03W 0.9800 . ?
C03Y H03Y 0.9800 . ?
C03Z H03Z 0.9800 . ?
C03Z H 0.9800 . ?
C03Z HA 0.9800 . ?
O040 C047 1.278(7) . ?
C041 H04J 0.9800 . ?
C041 H04K 0.9800 . ?
C041 H04L 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04M 0.9800 . ?
C043 H04N 0.9800 . ?
C043 H04O 0.9800 . ?
C044 H04P 0.9800 . ?
C044 H04Q 0.9800 . ?
C044 H04R 0.9800 . ?
N045 C047 1.347(8) . ?
N045 C048 1.426(8) . ?
N045 C12 1.613(11) . ?
N045 C12A 1.85(2) . ?
C046 H04G 0.9800 . ?
C046 H04H 0.9800 . ?
C046 H04I 0.9800 . ?
C047 H047 0.9500 . ?
C048 H04A 0.9800 . ?
C048 H04B 0.9800 . ?
C048 H04C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3 H3 0.9500 . ?
C4 C4 1.372(5) 3_647 ?

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
O00D Zn01 Zn02 86.71(5) 2_645 . ?
O00D Zn01 O00E 88.66(8) 2_645 . ?
O00D Zn01 O00I 87.41(8) 2_645 . ?
O00D Zn01 O00K 158.96(7) 2_645 2 ?
O00E Zn01 Zn02 81.70(5) . . ?
O00E Zn01 O00I 160.53(7) . . ?
O00E Zn01 O00K 91.16(9) . 2 ?
O00I Zn01 Zn02 79.05(5) . . ?
O00K Zn01 Zn02 72.46(5) 2 . ?
O00K Zn01 O00I 85.78(9) 2 . ?
N00S Zn01 Zn02 162.89(6) . . ?
N00S Zn01 O00D 109.77(8) . 2_645 ?
N00S Zn01 O00E 102.63(8) . . ?
N00S Zn01 O00I 96.64(8) . . ?
N00S Zn01 O00K 90.79(8) . 2 ?
O00G Zn02 Zn01 81.27(5) . . ?
O00G Zn02 O00H 89.30(8) . 2_645 ?
O00G Zn02 O00L 159.73(7) . . ?
O00G Zn02 O00M 86.76(9) . 2 ?
O00G Zn02 N00T 100.82(8) . . ?
O00H Zn02 Zn01 73.85(5) 2_645 . ?
O00L Zn02 Zn01 78.66(5) . . ?
O00L Zn02 O00H 87.84(9) . 2_645 ?
O00L Zn02 O00M 89.46(9) . 2 ?
O00M Zn02 Zn01 87.23(5) 2 . ?
O00M Zn02 O00H 161.05(7) 2 2_645 ?
N00T Zn02 Zn01 170.10(6) . . ?
N00T Zn02 O00H 96.43(7) . 2_645 ?
N00T Zn02 O00L 99.44(8) . . ?
N00T Zn02 O00M 102.51(8) . 2 ?
O00J Zn03 Zn04 81.68(5) . . ?
O00J Zn03 O00O 87.79(10) . 2_646 ?
O00J Zn03 N00V 101.99(8) . . ?
O00J Zn03 O1 161.76(8) . 2_546 ?
O00O Zn03 Zn04 74.05(6) 2_646 . ?
O00O Zn03 O1 86.76(11) 2_646 2_546 ?
O00U Zn03 Zn04 84.14(6) . . ?
O00U Zn03 O00J 88.50(10) . . ?
O00U Zn03 O00O 158.19(8) . 2_646 ?
O00U Zn03 N00V 105.88(9) . . ?
O00U Zn03 O1 90.13(11) . 2_546 ?
N00V Zn03 Zn04 169.30(6) . . ?
N00V Zn03 O00O 95.92(8) . 2_646 ?
N00V Zn03 O1 95.88(8) . 2_546 ?
O1 Zn03 Zn04 80.08(5) 2_546 . ?
O00F Zn04 Zn03 80.84(5) 2_546 . ?
O00N Zn04 Zn03 76.42(5) . . ?
O00N Zn04 O00F 88.17(8) . 2_546 ?
O00P Zn04 Zn03 86.61(6) 2_646 . ?
O00P Zn04 O00F 86.47(9) 2_646 2_546 ?
O00P Zn04 O00N 162.82(8) 2_646 . ?
O00Q Zn04 Zn03 172.79(6) . . ?
O00Q Zn04 O00F 100.55(8) . 2_546 ?
O00Q Zn04 O00N 96.50(8) . . ?
O00Q Zn04 O00P 100.52(8) . 2_646 ?
O00Q Zn04 O00R 99.71(8) . . ?
O00R Zn04 Zn03 78.99(5) . . ?
O00R Zn04 O00F 159.73(7) . 2_546 ?
O00R Zn04 O00N 89.04(9) . . ?
O00R Zn04 O00P 90.35(10) . 2_646 ?
C02M S005 C01Y 87.87(12) . 3_675 ?
C03E S006 C02K 87.65(12) . . ?
C01Z S007 C2 103.24(12) . . ?
C4 S008 C01B 88.05(12) . 3_647 ?
C02U S009 C022 101.33(12) . . ?
C02V S00A C03I 102.12(12) . . ?
C037 S00B C038 87.87(13) . . ?
C03A S00C C035 101.27(12) . . ?
C028 O00D Zn01 119.60(17) . 2_655 ?
C01U O00E Zn01 125.11(17) . . ?
C01G O00F Zn04 126.23(17) . 2_556 ?
C020 O00G Zn02 126.72(17) . . ?
C028 O00H Zn02 134.31(16) . 2_655 ?
C020 O00I Zn01 125.86(17) . . ?
C01K O00J Zn03 125.39(18) . . ?
C021 O00K Zn01 137.74(17) . 2_545 ?
C01U O00L Zn02 129.29(17) . . ?
C021 O00M Zn02 116.73(17) . 2_545 ?
C023 O00N Zn04 130.87(18) . . ?
C01T O00O Zn03 135.30(18) . 2_656 ?
C01T O00P Zn04 118.66(18) . 2_656 ?
C015 O00Q Zn04 119.42(15) . . ?
C015 O00Q C01E 119.02(19) . . ?
C01E O00Q Zn04 121.31(16) . . ?
C01K O00R Zn04 128.43(17) . . ?
C01H N00S Zn01 115.83(16) . . ?
C029 N00S Zn01 125.09(16) . . ?
C029 N00S C01H 119.1(2) . . ?
C01N N00T Zn02 121.98(15) . . ?
C01N N00T C01Q 118.74(19) . . ?
C01Q N00T Zn02 119.21(16) . . ?
C023 O00U Zn03 122.54(19) . . ?
C01W N00V Zn03 121.68(16) . . ?
C01W N00V C026 118.7(2) . . ?
C026 N00V Zn03 119.37(17) . . ?
C01Y N00X C02M 107.7(2) . . ?
C01B N00Z C4 107.7(2) . . ?
C038 N010 C03E 108.0(2) . . ?
C02K N011 C037 107.3(2) . . ?
C01D C012 C01B 120.6(2) . . ?
C01D C012 C3 118.6(2) . . ?
C3 C012 C01B 120.7(2) . . ?
C016 C014 C01Y 122.2(2) . . ?
C01I C014 C016 118.7(2) . . ?
C01I C014 C01Y 119.2(2) . . ?
O00Q C015 H015 118.8 . . ?
O00Q C015 C01D 122.4(2) . . ?
C01D C015 H015 118.8 . . ?
C014 C016 H016 120.6 . . ?
C01N C016 C014 118.8(2) . . ?
C01N C016 H016 120.6 . . ?
C019 C017 C01K 119.1(2) . . ?
C019 C017 C03F 119.3(2) . . ?
C03F C017 C01K 121.6(2) . . ?
C01V C018 C023 120.8(2) . . ?
C02Z C018 C01V 118.9(2) . . ?
C02Z C018 C023 120.3(2) . . ?
C017 C019 H019 119.6 . . ?
C025 C019 C017 120.9(2) . . ?
C025 C019 H019 119.6 . . ?
C01O C01A H01A 119.7 . . ?
C02I C01A H01A 119.7 . . ?
C02I C01A C01O 120.6(2) . . ?
N00Z C01B S008 116.72(18) . 3_647 ?
N00Z C01B C012 123.2(2) . . ?
C012 C01B S008 120.08(18) . 3_647 ?
C01S C01C C021 120.0(2) . . ?
C01S C01C C02Q 119.0(2) . . ?
C02Q C01C C021 121.0(2) . . ?
C012 C01D H01D 120.5 . . ?
C015 C01D C012 119.1(2) . . ?
C015 C01D H01D 120.5 . . ?
O00Q C01E H01E 119.0 . . ?
O00Q C01E C3 122.0(2) . . ?
C3 C01E H01E 119.0 . . ?
C02L C01F C02K 122.3(2) . . ?
C02L C01F C02O 118.6(2) . . ?
C02O C01F C02K 119.1(2) . . ?
O00F C01G C01O 117.7(2) . . ?
O00F C01G O1 124.7(2) . . ?
O1 C01G C01O 117.6(2) . . ?
N00S C01H H01H 118.9 . . ?
N00S C01H C01X 122.2(2) . . ?
C01X C01H H01H 118.9 . . ?
C014 C01I H01I 120.4 . . ?
C01Q C01I C014 119.2(2) . . ?
C01Q C01I H01I 120.4 . . ?
C027 C01J C020 120.4(2) . . ?
C02G C01J C020 119.8(2) . . ?
C02G C01J C027 119.8(2) . . ?
O00J C01K O00R 125.1(2) . . ?
O00J C01K C017 117.1(2) . . ?
O00R C01K C017 117.8(2) . . ?
C02E C01L C01T 119.9(2) . . ?
C02P C01L C01T 121.0(2) . . ?
C02P C01L C02E 119.1(2) . . ?
C03S N01M C03U 121.7(3) . . ?
C03S N01M C03W 121.0(3) . . ?
C03W N01M C03U 117.1(3) . . ?
N00T C01N C016 122.4(2) . . ?
N00T C01N H01N 118.8 . . ?
C016 C01N H01N 118.8 . . ?
C01A C01O C01G 119.6(2) . . ?
C03G C01O C01A 119.3(3) . . ?
C03G C01O C01G 121.0(2) . . ?
C02Y C01P C028 120.0(2) . . ?
C02Y C01P C034 118.9(2) . . ?
C034 C01P C028 121.1(2) . . ?
N00T C01Q C01I 122.1(2) . . ?
N00T C01Q H01Q 118.9 . . ?
C01I C01Q H01Q 118.9 . . ?
C01X C01R C02W 118.4(2) . . ?
C01X C01R C038 119.2(2) . . ?
C02W C01R C038 122.4(2) . . ?
C01C C01S H01S 119.7 . . ?
C02S C01S C01C 120.7(2) . . ?
C02S C01S H01S 119.7 . . ?
O00O C01T O00P 125.1(2) . . ?
O00O C01T C01L 117.1(2) . . ?
O00P C01T C01L 117.8(2) . . ?
O00E C01U O00L 125.2(2) . . ?
O00E C01U C02X 117.5(2) . . ?
O00L C01U C02X 117.3(2) . . ?
C018 C01V H01V 119.7 . . ?
C02D C01V C018 120.5(2) . . ?
C02D C01V H01V 119.7 . . ?
N00V C01W H01W 118.9 . . ?
N00V C01W C02L 122.2(2) . . ?
C02L C01W H01W 118.9 . . ?
C01H C01X C01R 119.1(2) . . ?
C01H C01X H01X 120.5 . . ?
C01R C01X H01X 120.5 . . ?
N00X C01Y S005 116.81(18) . 3_675 ?
N00X C01Y C014 121.8(2) . . ?
C014 C01Y S005 121.41(19) . 3_675 ?
C025 C01Z S007 120.5(2) . . ?
C03B C01Z S007 119.3(2) . . ?
C03B C01Z C025 120.1(2) . . ?
O00G C020 C01J 116.5(2) . . ?
O00I C020 O00G 125.4(2) . . ?
O00I C020 C01J 118.1(2) . . ?
O00K C021 O00M 124.8(2) . . ?
O00K C021 C01C 116.8(2) . . ?
O00M C021 C01C 118.4(2) . . ?
C02D C022 S009 117.3(2) . . ?
C036 C022 S009 122.3(2) . . ?
C036 C022 C02D 120.3(2) . . ?
O00N C023 O00U 125.1(2) . . ?
O00N C023 C018 118.0(2) . . ?
O00U C023 C018 116.9(2) . . ?
C019 C025 C01Z 119.5(2) . . ?
C019 C025 H025 120.2 . . ?
C01Z C025 H025 120.2 . . ?
N00V C026 H026 118.6 . . ?
N00V C026 C02O 122.7(2) . . ?
C02O C026 H026 118.6 . . ?
C01J C027 H027 120.0 . . ?
C02N C027 C01J 120.0(3) . . ?
C02N C027 H027 120.0 . . ?
O00D C028 C01P 117.1(2) . . ?
O00H C028 O00D 125.1(2) . . ?
O00H C028 C01P 117.7(2) . . ?
N00S C029 H029 119.0 . . ?
N00S C029 C02W 121.9(2) . . ?
C02W C029 H029 119.0 . . ?
C01V C02D C022 119.5(2) . . ?
C01V C02D H02D 120.2 . . ?
C022 C02D H02D 120.2 . . ?
C01L C02E H02E 119.7 . . ?
C02J C02E C01L 120.5(3) . . ?
C02J C02E H02E 119.7 . . ?
C01J C02G H02G 119.8 . . ?
C033 C02G C01J 120.4(2) . . ?
C033 C02G H02G 119.8 . . ?
C01A C02I H02I 120.2 . . ?
C01A C02I C02U 119.6(2) . . ?
C02U C02I H02I 120.2 . . ?
C02E C02J H02J 120.0 . . ?
C02E C02J C2 119.9(2) . . ?
C2 C02J H02J 120.0 . . ?
N011 C02K S006 117.35(18) . . ?
N011 C02K C01F 121.9(2) . . ?
C01F C02K S006 120.7(2) . . ?
C01F C02L H02L 120.4 . . ?
C01W C02L C01F 119.2(2) . . ?
C01W C02L H02L 120.4 . . ?
N00X C02M S005 132.3(2) . . ?
N00X C02M C02M 118.5(3) . 3_675 ?
C02M C02M S005 109.2(2) 3_675 . ?
C027 C02N H02N 120.1 . . ?
C027 C02N C02V 119.8(2) . . ?
C02V C02N H02N 120.1 . . ?
C01F C02O H02O 120.7 . . ?
C026 C02O C01F 118.5(2) . . ?
C026 C02O H02O 120.7 . . ?
C01L C02P H02P 119.6 . . ?
C01L C02P C03D 120.8(2) . . ?
C03D C02P H02P 119.6 . . ?
C01C C02Q H02Q 119.6 . . ?
C039 C02Q C01C 120.8(2) . . ?
C039 C02Q H02Q 119.6 . . ?
C03R N02R C03Y 120.1(4) . . ?
C03R N02R C03Z 121.0(4) . . ?
C03Z N02R C03Y 118.7(4) . . ?
C01S C02S H02S 120.1 . . ?
C03A C02S C01S 119.8(2) . . ?
C03A C02S H02S 120.1 . . ?
C032 C02T H02T 120.4 . . ?
C035 C02T H02T 120.4 . . ?
C035 C02T C032 119.1(3) . . ?
C02I C02U S009 119.7(2) . . ?
C03J C02U S009 120.1(2) . . ?
C03J C02U C02I 120.2(3) . . ?
C02N C02V S00A 118.8(2) . . ?
C02N C02V C033 120.1(2) . . ?
C033 C02V S00A 120.9(2) . . ?
C01R C02W H02W 120.4 . . ?
C029 C02W C01R 119.2(2) . . ?
C029 C02W H02W 120.4 . . ?
C030 C02X C01U 120.3(2) . . ?
C032 C02X C01U 120.2(2) . . ?
C032 C02X C030 119.5(3) . . ?
C01P C02Y H02Y 119.7 . . ?
C03M C02Y C01P 120.5(3) . . ?
C03M C02Y H02Y 119.7 . . ?
C018 C02Z H02Z 119.5 . . ?
C036 C02Z C018 121.0(2) . . ?
C036 C02Z H02Z 119.5 . . ?
C02X C030 H030 119.9 . . ?
C03C C030 C02X 120.1(3) . . ?
C03C C030 H030 119.9 . . ?
C03Q N031 C042 119.9(4) . . ?
C03Q N031 C046 120.7(4) . . ?
C046 N031 C042 119.3(5) . . ?
C02T C032 C02X 120.4(3) . . ?
C02T C032 H032 119.8 . . ?
C02X C032 H032 119.8 . . ?
C02G C033 C02V 119.9(3) . . ?
C02G C033 H033 120.1 . . ?
C02V C033 H033 120.1 . . ?
C01P C034 H034 119.7 . . ?
C03H C034 C01P 120.7(3) . . ?
C03H C034 H034 119.7 . . ?
C02T C035 S00C 118.2(2) . . ?
C03C C035 S00C 121.1(2) . . ?
C03C C035 C02T 120.7(3) . . ?
C022 C036 H036 120.1 . . ?
C02Z C036 C022 119.7(3) . . ?
C02Z C036 H036 120.1 . . ?
N011 C037 S00B 132.2(2) . . ?
N011 C037 C03E 118.5(2) . . ?
C03E C037 S00B 109.30(19) . . ?
N010 C038 S00B 116.62(18) . . ?
N010 C038 C01R 122.4(2) . . ?
C01R C038 S00B 121.0(2) . . ?
C02Q C039 H039 120.2 . . ?
C02Q C039 C03A 119.6(3) . . ?
C03A C039 H039 120.2 . . ?
C02S C03A S00C 117.8(2) . . ?
C02S C03A C039 120.0(3) . . ?
C039 C03A S00C 122.1(2) . . ?
C01Z C03B H03B 119.9 . . ?
C03F C03B C01Z 120.2(2) . . ?
C03F C03B H03B 119.9 . . ?
C030 C03C H03C 120.0 . . ?
C035 C03C C030 120.0(3) . . ?
C035 C03C H03C 120.0 . . ?
C02P C03D H03D 120.2 . . ?
C2 C03D C02P 119.6(3) . . ?
C2 C03D H03D 120.2 . . ?
N010 C03E S006 132.6(2) . . ?
N010 C03E C037 118.2(2) . . ?
C037 C03E S006 109.21(18) . . ?
C017 C03F H03F 120.0 . . ?
C03B C03F C017 120.0(2) . . ?
C03B C03F H03F 120.0 . . ?
C01O C03G H03G 119.9 . . ?
C03J C03G C01O 120.2(3) . . ?
C03J C03G H03G 119.9 . . ?
C034 C03H H03H 120.1 . . ?
C034 C03H C03I 119.9(3) . . ?
C03I C03H H03H 120.1 . . ?
C03H C03I S00A 122.6(2) . . ?
C03M C03I S00A 117.4(2) . . ?
C03M C03I C03H 119.9(3) . . ?
C02U C03J C03G 120.0(2) . . ?
C02U C03J H03J 120.0 . . ?
C03G C03J H03J 120.0 . . ?
C03T N03L C044 121.1(4) . . ?
C03T N03L C13 122.2(5) . . ?
C044 N03L C13 116.7(5) . . ?
C02Y C03M H03M 120.0 . . ?
C03I C03M C02Y 120.1(3) . . ?
C03I C03M H03M 120.0 . . ?
C03X N03N C041 119.5(4) . . ?
C03X N03N C043 121.8(5) . . ?
C043 N03N C041 118.7(5) . . ?
O03K C03O H03O 115.9 . . ?
O03K C03O N03P 128.3(4) . . ?
N03P C03O H03O 115.9 . . ?
C03O N03P C03V 123.2(4) . . ?
C03O N03P C1 118.6(6) . . ?
C03O N03P C1A 115.8(9) . . ?
C03V N03P C1 114.4(6) . . ?
C03V N03P C1A 102.9(11) . . ?
O00Y C03Q N031 124.1(4) . . ?
O00Y C03Q H03Q 118.0 . . ?
N031 C03Q H03Q 118.0 . . ?
O02F C03R N02R 125.5(4) . . ?
O02F C03R H03U 117.2 . . ?
N02R C03R H03U 117.2 . . ?
O013 C03S N01M 125.7(4) . . ?
O013 C03S H03S 117.1 . . ?
N01M C03S H03S 117.1 . . ?
O02H C03T N03L 126.2(4) . . ?
O02H C03T H03 116.9 . . ?
N03L C03T H03 116.9 . . ?
N01M C03U H03K 109.5 . . ?
N01M C03U H03L 109.5 . . ?
N01M C03U H03N 109.5 . . ?
H03K C03U H03L 109.5 . . ?
H03K C03U H03N 109.5 . . ?
H03L C03U H03N 109.5 . . ?
N03P C03V H03A 109.5 . . ?
N03P C03V H03E 109.5 . . ?
N03P C03V H03I 109.5 . . ?
H03A C03V H03E 109.5 . . ?
H03A C03V H03I 109.5 . . ?
H03E C03V H03I 109.5 . . ?
N01M C03W H03P 109.5 . . ?
N01M C03W H03R 109.5 . . ?
N01M C03W H03T 109.5 . . ?
H03P C03W H03R 109.5 . . ?
H03P C03W H03T 109.5 . . ?
H03R C03W H03T 109.5 . . ?
O02C C03X N03N 125.4(5) . . ?
O02C C03X H03X 117.3 . . ?
N03N C03X H03X 117.3 . . ?
N02R C03Y H03V 109.5 . . ?
N02R C03Y H03W 109.5 . . ?
N02R C03Y H03Y 109.5 . . ?
H03V C03Y H03W 109.5 . . ?
H03V C03Y H03Y 109.5 . . ?
H03W C03Y H03Y 109.5 . . ?
N02R C03Z H03Z 109.5 . . ?
N02R C03Z H 109.5 . . ?
N02R C03Z HA 109.5 . . ?
H03Z C03Z H 109.5 . . ?
H03Z C03Z HA 109.5 . . ?
H C03Z HA 109.5 . . ?
N03N C041 H04J 109.5 . . ?
N03N C041 H04K 109.5 . . ?
N03N C041 H04L 109.5 . . ?
H04J C041 H04K 109.5 . . ?
H04J C041 H04L 109.5 . . ?
H04K C041 H04L 109.5 . . ?
N031 C042 H04D 109.5 . . ?
N031 C042 H04E 109.5 . . ?
N031 C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
N03N C043 H04M 109.5 . . ?
N03N C043 H04N 109.5 . . ?
N03N C043 H04O 109.5 . . ?
H04M C043 H04N 109.5 . . ?
H04M C043 H04O 109.5 . . ?
H04N C043 H04O 109.5 . . ?
N03L C044 H04P 109.5 . . ?
N03L C044 H04Q 109.5 . . ?
N03L C044 H04R 109.5 . . ?
H04P C044 H04Q 109.5 . . ?
H04P C044 H04R 109.5 . . ?
H04Q C044 H04R 109.5 . . ?
C047 N045 C048 122.2(6) . . ?
C047 N045 C12 112.2(7) . . ?
C047 N045 C12A 121.1(9) . . ?
C048 N045 C12 113.4(7) . . ?
C048 N045 C12A 97.2(8) . . ?
N031 C046 H04G 109.5 . . ?
N031 C046 H04H 109.5 . . ?
N031 C046 H04I 109.5 . . ?
H04G C046 H04H 109.5 . . ?
H04G C046 H04I 109.5 . . ?
H04H C046 H04I 109.5 . . ?
O040 C047 N045 131.5(7) . . ?
O040 C047 H047 114.3 . . ?
N045 C047 H047 114.3 . . ?
N045 C048 H04A 109.5 . . ?
N045 C048 H04B 109.5 . . ?
N045 C048 H04C 109.5 . . ?
H04A C048 H04B 109.5 . . ?
H04A C048 H04C 109.5 . . ?
H04B C048 H04C 109.5 . . ?
N045 C12 H12A 109.5 . . ?
N045 C12 H12B 109.5 . . ?
N045 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N03L C13 H13A 109.5 . . ?
N03L C13 H13B 109.5 . . ?
N03L C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N045 C12A H12D 109.5 . . ?
N045 C12A H12E 109.5 . . ?
N045 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N03P C1 H1A 109.5 . . ?
N03P C1 H1B 109.5 . . ?
N03P C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N03P C1A H1AA 109.5 . . ?
N03P C1A H1AB 109.5 . . ?
N03P C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C01G O1 Zn03 126.95(17) . 2_556 ?
C02J C2 S007 115.91(19) . . ?
C03D C2 S007 123.9(2) . . ?
C03D C2 C02J 120.1(2) . . ?
C012 C3 H3 120.6 . . ?
C01E C3 C012 118.8(2) . . ?
C01E C3 H3 120.6 . . ?
N00Z C4 S008 132.4(2) . . ?
N00Z C4 C4 118.7(3) . 3_647 ?
C4 C4 S008 108.8(2) 3_647 . ?

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
Zn01 O00D C028 O00H -7.7(4) 2_655 . . . ?
Zn01 O00D C028 C01P 173.63(17) 2_655 . . . ?
Zn01 O00E C01U O00L -0.8(4) . . . . ?
Zn01 O00E C01U C02X 178.05(17) . . . . ?
Zn01 O00I C020 O00G -15.4(4) . . . . ?
Zn01 O00I C020 C01J 163.85(17) . . . . ?
Zn01 O00K C021 O00M 4.7(5) 2_545 . . . ?
Zn01 O00K C021 C01C -173.9(2) 2_545 . . . ?
Zn01 N00S C01H C01X -177.3(2) . . . . ?
Zn01 N00S C029 C02W 177.7(2) . . . . ?
Zn02 O00G C020 O00I 4.3(4) . . . . ?
Zn02 O00G C020 C01J -174.98(16) . . . . ?
Zn02 O00H C028 O00D 3.4(4) 2_655 . . . ?
Zn02 O00H C028 C01P -177.94(18) 2_655 . . . ?
Zn02 O00L C01U O00E -1.3(4) . . . . ?
Zn02 O00L C01U C02X 179.90(18) . . . . ?
Zn02 O00M C021 O00K -11.5(4) 2_545 . . . ?
Zn02 O00M C021 C01C 167.17(18) 2_545 . . . ?
Zn02 N00T C01N C016 -176.1(2) . . . . ?
Zn02 N00T C01Q C01I 177.0(2) . . . . ?
Zn03 O00J C01K O00R 0.8(4) . . . . ?
Zn03 O00J C01K C017 -179.73(17) . . . . ?
Zn03 O00O C01T O00P 1.0(5) 2_656 . . . ?
Zn03 O00O C01T C01L 179.9(2) 2_656 . . . ?
Zn03 O00U C023 O00N 4.9(4) . . . . ?
Zn03 O00U C023 C018 -175.42(18) . . . . ?
Zn03 N00V C01W C02L 171.9(2) . . . . ?
Zn03 N00V C026 C02O -172.5(2) . . . . ?
Zn04 O00F C01G C01O 176.54(17) 2_556 . . . ?
Zn04 O00F C01G O1 -3.8(4) 2_556 . . . ?
Zn04 O00N C023 O00U 5.6(4) . . . . ?
Zn04 O00N C023 C018 -174.06(17) . . . . ?
Zn04 O00P C01T O00O 4.0(4) 2_656 . . . ?
Zn04 O00P C01T C01L -174.85(18) 2_656 . . . ?
Zn04 O00Q C015 C01D -173.3(2) . . . . ?
Zn04 O00Q C01E C3 172.2(2) . . . . ?
Zn04 O00R C01K O00J 6.0(4) . . . . ?
Zn04 O00R C01K C017 -173.47(17) . . . . ?
S007 C01Z C025 C019 -177.64(19) . . . . ?
S007 C01Z C03B C03F 176.7(2) . . . . ?
S009 C022 C02D C01V -179.3(2) . . . . ?
S009 C022 C036 C02Z -179.6(2) . . . . ?
S009 C02U C03J C03G -179.6(2) . . . . ?
S00A C02V C033 C02G -174.3(2) . . . . ?
S00A C03I C03M C02Y 178.9(2) . . . . ?
S00B C037 C03E S006 179.92(17) . . . . ?
S00B C037 C03E N010 0.4(4) . . . . ?
S00C C035 C03C C030 -176.9(2) . . . . ?
O00E C01U C02X C030 -12.5(4) . . . . ?
O00E C01U C02X C032 168.8(3) . . . . ?
O00F C01G C01O C01A 9.2(4) . . . . ?
O00F C01G C01O C03G -168.3(3) . . . . ?
O00F C01G O1 Zn03 13.0(4) . . . 2_556 ?
O00L C01U C02X C030 166.4(3) . . . . ?
O00L C01U C02X C032 -12.3(4) . . . . ?
O00Q C015 C01D C012 1.1(4) . . . . ?
O00Q C01E C3 C012 0.7(4) . . . . ?
N00S C01H C01X C01R -0.6(4) . . . . ?
N00S C029 C02W C01R -0.5(5) . . . . ?
N00V C01W C02L C01F 0.4(5) . . . . ?
N00V C026 C02O C01F 0.5(5) . . . . ?
N011 C037 C03E S006 0.2(4) . . . . ?
N011 C037 C03E N010 -179.3(3) . . . . ?
C014 C016 C01N N00T -0.7(4) . . . . ?
C014 C01I C01Q N00T -0.9(4) . . . . ?
C015 O00Q C01E C3 -1.9(4) . . . . ?
C016 C014 C01I C01Q 0.9(4) . . . . ?
C016 C014 C01Y S005 -8.8(4) . . . 3_675 ?
C016 C014 C01Y N00X 170.5(3) . . . . ?
C017 C019 C025 C01Z 0.8(4) . . . . ?
C018 C01V C02D C022 -1.7(4) . . . . ?
C018 C02Z C036 C022 -0.7(4) . . . . ?
C019 C017 C01K O00J 2.1(4) . . . . ?
C019 C017 C01K O00R -178.4(2) . . . . ?
C019 C017 C03F C03B -2.2(4) . . . . ?
C01A C01O C03G C03J -0.2(5) . . . . ?
C01A C02I C02U S009 179.4(2) . . . . ?
C01A C02I C02U C03J 1.0(4) . . . . ?
C01B S008 C4 N00Z 179.4(3) 3_647 . . . ?
C01B S008 C4 C4 0.5(3) 3_647 . . 3_647 ?
C01B N00Z C4 S008 -179.7(2) . . . . ?
C01B N00Z C4 C4 -0.8(5) . . . 3_647 ?
C01B C012 C01D C015 175.3(2) . . . . ?
C01B C012 C3 C01E -176.1(3) . . . . ?
C01C C01S C02S C03A 0.4(4) . . . . ?
C01C C02Q C039 C03A -1.2(5) . . . . ?
C01D C012 C01B S008 8.2(4) . . . 3_647 ?
C01D C012 C01B N00Z -169.4(3) . . . . ?
C01D C012 C3 C01E 1.4(4) . . . . ?
C01E O00Q C015 C01D 1.0(4) . . . . ?
C01G C01O C03G C03J 177.3(3) . . . . ?
C01H N00S C029 C02W -1.1(4) . . . . ?
C01I C014 C016 C01N -0.1(4) . . . . ?
C01I C014 C01Y S005 171.9(2) . . . 3_675 ?
C01I C014 C01Y N00X -8.8(4) . . . . ?
C01J C027 C02N C02V -0.1(4) . . . . ?
C01J C02G C033 C02V -0.1(4) . . . . ?
C01K C017 C019 C025 -179.7(2) . . . . ?
C01K C017 C03F C03B 178.7(2) . . . . ?
C01L C02E C02J C2 1.0(4) . . . . ?
C01L C02P C03D C2 0.9(5) . . . . ?
C01N N00T C01Q C01I 0.1(4) . . . . ?
C01O C01A C02I C02U -0.4(4) . . . . ?
C01O C01G O1 Zn03 -167.33(19) . . . 2_556 ?
C01O C03G C03J C02U 0.8(5) . . . . ?
C01P C02Y C03M C03I 1.8(5) . . . . ?
C01P C034 C03H C03I 1.1(5) . . . . ?
C01Q N00T C01N C016 0.8(4) . . . . ?
C01S C01C C021 O00K 6.7(4) . . . . ?
C01S C01C C021 O00M -172.1(3) . . . . ?
C01S C01C C02Q C039 -0.3(4) . . . . ?
C01S C02S C03A S00C 179.6(2) . . . . ?
C01S C02S C03A C039 -2.0(5) . . . . ?
C01T C01L C02E C02J -177.8(3) . . . . ?
C01T C01L C02P C03D 176.8(3) . . . . ?
C01U C02X C030 C03C -179.2(3) . . . . ?
C01U C02X C032 C02T -178.4(3) . . . . ?
C01V C018 C023 O00N -10.0(4) . . . . ?
C01V C018 C023 O00U 170.3(3) . . . . ?
C01V C018 C02Z C036 -1.8(4) . . . . ?
C01W N00V C026 C02O 1.5(4) . . . . ?
C01X C01R C02W C029 1.5(5) . . . . ?
C01X C01R C038 S00B 172.1(2) . . . . ?
C01X C01R C038 N010 -6.7(5) . . . . ?
C01Y S005 C02M N00X 179.7(3) 3_675 . . . ?
C01Y S005 C02M C02M -0.2(3) 3_675 . . 3_675 ?
C01Y N00X C02M S005 179.7(2) . . . . ?
C01Y N00X C02M C02M -0.4(4) . . . 3_675 ?
C01Y C014 C016 C01N -179.5(2) . . . . ?
C01Y C014 C01I C01Q -179.7(2) . . . . ?
C01Z S007 C2 C02J 162.8(2) . . . . ?
C01Z S007 C2 C03D -20.5(3) . . . . ?
C01Z C03B C03F C017 1.1(4) . . . . ?
C020 C01J C027 C02N -176.1(2) . . . . ?
C020 C01J C02G C033 176.2(3) . . . . ?
C021 C01C C01S C02S 178.6(3) . . . . ?
C021 C01C C02Q C039 -178.2(3) . . . . ?
C022 S009 C02U C02I 63.3(2) . . . . ?
C022 S009 C02U C03J -118.2(2) . . . . ?
C023 C018 C01V C02D -177.0(2) . . . . ?
C023 C018 C02Z C036 178.2(2) . . . . ?
C025 C01Z C03B C03F 0.9(4) . . . . ?
C026 N00V C01W C02L -2.0(4) . . . . ?
C027 C01J C020 O00G 170.1(2) . . . . ?
C027 C01J C020 O00I -9.2(4) . . . . ?
C027 C01J C02G C033 -1.2(4) . . . . ?
C027 C02N C02V S00A 174.5(2) . . . . ?
C027 C02N C02V C033 -1.2(4) . . . . ?
C028 C01P C02Y C03M 176.2(3) . . . . ?
C028 C01P C034 C03H -177.6(3) . . . . ?
C029 N00S C01H C01X 1.7(4) . . . . ?
C02D C022 C036 C02Z 2.0(4) . . . . ?
C02E C01L C01T O00O 5.4(4) . . . . ?
C02E C01L C01T O00P -175.6(3) . . . . ?
C02E C01L C02P C03D -0.1(4) . . . . ?
C02E C02J C2 S007 176.7(2) . . . . ?
C02E C02J C2 C03D -0.1(4) . . . . ?
C02G C01J C020 O00G -7.3(4) . . . . ?
C02G C01J C020 O00I 173.4(2) . . . . ?
C02G C01J C027 C02N 1.3(4) . . . . ?
C02I C01A C01O C01G -177.6(2) . . . . ?
C02I C01A C01O C03G 0.0(4) . . . . ?
C02I C02U C03J C03G -1.1(5) . . . . ?
C02K S006 C03E N010 179.1(3) . . . . ?
C02K S006 C03E C037 -0.3(3) . . . . ?
C02K N011 C037 S00B -179.6(3) . . . . ?
C02K N011 C037 C03E 0.0(5) . . . . ?
C02K C01F C02L C01W -177.4(3) . . . . ?
C02K C01F C02O C026 177.0(3) . . . . ?
C02L C01F C02K S006 -4.1(4) . . . . ?
C02L C01F C02K N011 172.9(3) . . . . ?
C02L C01F C02O C026 -2.1(4) . . . . ?
C02M N00X C01Y S005 0.6(3) . . . 3_675 ?
C02M N00X C01Y C014 -178.8(2) . . . . ?
C02N C02V C033 C02G 1.3(4) . . . . ?
C02O C01F C02K S006 176.8(2) . . . . ?
C02O C01F C02K N011 -6.2(5) . . . . ?
C02O C01F C02L C01W 1.7(5) . . . . ?
C02P C01L C01T O00O -171.5(3) . . . . ?
C02P C01L C01T O00P 7.5(4) . . . . ?
C02P C01L C02E C02J -0.9(4) . . . . ?
C02P C03D C2 S007 -177.3(2) . . . . ?
C02P C03D C2 C02J -0.8(5) . . . . ?
C02Q C01C C01S C02S 0.8(4) . . . . ?
C02Q C01C C021 O00K -175.5(3) . . . . ?
C02Q C01C C021 O00M 5.8(4) . . . . ?
C02Q C039 C03A S00C -179.3(2) . . . . ?
C02Q C039 C03A C02S 2.3(5) . . . . ?
C02T C035 C03C C030 3.1(5) . . . . ?
C02U S009 C022 C02D -156.9(2) . . . . ?
C02U S009 C022 C036 24.6(3) . . . . ?
C02V S00A C03I C03H -34.8(3) . . . . ?
C02V S00A C03I C03M 147.0(3) . . . . ?
C02W C01R C01X C01H -1.0(4) . . . . ?
C02W C01R C038 S00B -7.2(4) . . . . ?
C02W C01R C038 N010 174.0(3) . . . . ?
C02X C030 C03C C035 -2.5(5) . . . . ?
C02Y C01P C028 O00D -173.7(3) . . . . ?
C02Y C01P C028 O00H 7.5(4) . . . . ?
C02Y C01P C034 C03H 1.2(4) . . . . ?
C02Z C018 C01V C02D 3.0(4) . . . . ?
C02Z C018 C023 O00N 170.0(3) . . . . ?
C02Z C018 C023 O00U -9.7(4) . . . . ?
C030 C02X C032 C02T 2.9(4) . . . . ?
C032 C02T C035 S00C 179.2(2) . . . . ?
C032 C02T C035 C03C -0.8(5) . . . . ?
C032 C02X C030 C03C -0.5(4) . . . . ?
C034 C01P C028 O00D 5.2(4) . . . . ?
C034 C01P C028 O00H -173.6(3) . . . . ?
C034 C01P C02Y C03M -2.7(5) . . . . ?
C034 C03H C03I S00A 179.8(2) . . . . ?
C034 C03H C03I C03M -2.0(5) . . . . ?
C035 S00C C03A C02S -148.8(3) . . . . ?
C035 S00C C03A C039 32.8(3) . . . . ?
C035 C02T C032 C02X -2.2(5) . . . . ?
C036 C022 C02D C01V -0.7(4) . . . . ?
C037 S00B C038 N010 -0.2(3) . . . . ?
C037 S00B C038 C01R -179.0(3) . . . . ?
C037 N011 C02K S006 -0.2(4) . . . . ?
C037 N011 C02K C01F -177.4(3) . . . . ?
C038 S00B C037 N011 179.5(4) . . . . ?
C038 S00B C037 C03E -0.1(3) . . . . ?
C038 N010 C03E S006 -179.9(3) . . . . ?
C038 N010 C03E C037 -0.6(4) . . . . ?
C038 C01R C01X C01H 179.6(3) . . . . ?
C038 C01R C02W C029 -179.2(3) . . . . ?
C03A S00C C035 C02T -131.2(2) . . . . ?
C03A S00C C035 C03C 48.8(3) . . . . ?
C03B C01Z C025 C019 -1.9(4) . . . . ?
C03E S006 C02K N011 0.3(3) . . . . ?
C03E S006 C02K C01F 177.5(3) . . . . ?
C03E N010 C038 S00B 0.4(4) . . . . ?
C03E N010 C038 C01R 179.2(3) . . . . ?
C03F C017 C019 C025 1.2(4) . . . . ?
C03F C017 C01K O00J -178.8(3) . . . . ?
C03F C017 C01K O00R 0.7(4) . . . . ?
C03H C03I C03M C02Y 0.6(5) . . . . ?
C03I S00A C02V C02N 129.5(2) . . . . ?
C03I S00A C02V C033 -54.9(3) . . . . ?
O03K C03O N03P C03V 179.0(5) . . . . ?
O03K C03O N03P C1 -24.5(11) . . . . ?
O03K C03O N03P C1A 51(2) . . . . ?
C03U N01M C03S O013 -175.4(4) . . . . ?
C03W N01M C03S O013 -0.3(6) . . . . ?
C03Y N02R C03R O02F 3.1(6) . . . . ?
C03Z N02R C03R O02F 177.2(4) . . . . ?
C041 N03N C03X O02C -1.1(8) . . . . ?
C042 N031 C03Q O00Y 178.8(4) . . . . ?
C043 N03N C03X O02C -179.2(5) . . . . ?
C044 N03L C03T O02H -2.0(9) . . . . ?
C046 N031 C03Q O00Y 1.7(7) . . . . ?
C048 N045 C047 O040 -4.9(17) . . . . ?
C12 N045 C047 O040 -144.9(10) . . . . ?
C13 N03L C03T O02H 176.2(8) . . . . ?
C12A N045 C047 O040 118.7(11) . . . . ?
O1 C01G C01O C01A -170.5(3) . . . . ?
O1 C01G C01O C03G 12.0(4) . . . . ?
C2 S007 C01Z C025 -57.8(2) . . . . ?
C2 S007 C01Z C03B 126.4(2) . . . . ?
C3 C012 C01B S008 -174.3(2) . . . 3_647 ?
C3 C012 C01B N00Z 8.1(4) . . . . ?
C3 C012 C01D C015 -2.3(4) . . . . ?
C4 N00Z C01B S008 0.4(3) . . . 3_647 ?
C4 N00Z C01B C012 178.0(3) . . . . ?

_olex2_date_sample_data_collection 2021-01-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_asm-102a_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2247321'
loop_
_audit_author_name
_audit_author_address
'Mateusz Goldyn'
;Faculty of Chemistry, Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_asm-102a_twin1_hklf4 
;
PROBLEM: Atom N02S            has ADP max/min Ratio .....        4.4 prolat
RESPONSE: These alerts are generated due to a possible unresolved disorder in the structure that is difficult to solve due to the large molecular fragment in the asymmetric unit, however, this does not indicate an incorrect atom type assignment.
;
_vrf_PLAT213_asm-102a_twin1_hklf4_2 
;
PROBLEM: Atom C03A            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: These alerts are generated due to a possible unresolved disorder in the structure that is difficult to solve due to the large molecular fragment in the asymmetric unit, however, this does not indicate an incorrect atom type assignment.
;
_vrf_PLAT306_asm-102a_twin1_hklf4 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O03K Check
RESPONSE: It was a problem with locating hydrogen atoms in good positions near an oxygen atom.
;
_vrf_PLAT430_asm-102a_twin1_hklf4 
;
PROBLEM: Short Inter D...A Contact  O3       ..O03K     .       2.74 Ang.
RESPONSE: This short contact indicates close contact between water molecule and DMF molecule.
;
# Added during the CSD deposition process: Monday 13 March 2023 02:51 PM
# end Validation Reply Form

_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C168 H98 N16 O40 S8 Zn8, 12(C3 H7 N O), 2(O)'
_chemical_formula_sum            'C204 H186 N28 O54 S8 Zn8'
_chemical_formula_weight         4673.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C204H186N28O54S8Zn8
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   22.4506(5)
_cell_length_b                   16.3094(2)
_cell_length_c                   30.6759(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.173(2)
_cell_angle_gamma                90
_cell_volume                     11186.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21156
_cell_measurement_temperature    129.4(8)
_cell_measurement_theta_max      76.1270
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4812
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28382
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.410
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5384
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  -6.00   1.00    7.50    --  -41.10 125.00 120.00   91
  2  ω   -121.00   0.00   1.00    7.50    --  -41.10 -19.00 -60.00  121
  3  ω    -42.00  33.00   1.00    7.50    --  -41.10  37.00 120.00   75
  4  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00 -60.00   31
  5  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00  90.00   31
  6  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00 150.00   31
  7  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00 -30.00   31
  8  ω     36.00 106.00   1.00   22.50    --  112.00 -77.00  30.00   70
  9  ω     86.00 158.00   1.00   22.50    --  112.00  45.00 120.00   72
 10  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00   0.00   31
 11  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00-150.00   31
 12  ω     36.00 109.00   1.00   22.50    --  112.00-111.00 150.00   73
 13  ω     40.00  71.00   1.00   22.50    --  112.00 -61.00 -90.00   31
 14  ω     59.00 158.00   1.00   22.50    --  112.00  15.00  30.00   99
 15  ω     36.00 109.00   1.00   22.50    --  112.00-111.00-180.00   73
 16  ω     59.00 158.00   1.00   22.50    --  112.00  15.00 120.00   99
 17  ω     36.00  94.00   1.00   22.50    --  112.00 -77.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490334000
_diffrn_orient_matrix_UB_12      -0.0181791000
_diffrn_orient_matrix_UB_13      -0.0371660000
_diffrn_orient_matrix_UB_21      -0.0476958000
_diffrn_orient_matrix_UB_22      0.0024857000
_diffrn_orient_matrix_UB_23      0.0330765000
_diffrn_orient_matrix_UB_31      -0.0083825000
_diffrn_orient_matrix_UB_32      0.0926508000
_diffrn_orient_matrix_UB_33      -0.0081655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24472
_reflns_number_total             28382
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         28382
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1378P)²+24.3359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2416
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4974(12)
 0.5026(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 H18C-C18
 0.96 with sigma of 0.02
 C2-C6 \\sim C2-C6A
 with sigma of 0.04
 C5-C6 \\sim C5-C6A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(O6) = Uanis(C16) = Uanis(N6) = Uanis(C18) = Uanis(C17)
Uanis(C12) = Uanis(N3) = Uanis(C11) = Uanis(C10) = Uanis(O4)
Uanis(C6) = Uanis(C6A)
Uanis(C3) = Uanis(N1) = Uanis(C1) = Uanis(C4) = Uanis(O1)
Uanis(C9) = Uanis(N2) = Uanis(C8) = Uanis(C7) = Uanis(O2)
5. Rigid body (RIGU) restrains
 N4, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H5BD)=Sof(H5BE)=Sof(H5BF)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Fixed Sof: C10(0.5) H10(0.5) O4(0.5) N3(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13(0.5) O5(0.5)
 N5(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5)
7.a Everything fixed:
 H03A, H03B, H03C, H03D, H03E, H03G, H3A, H3B, H3C, H4A, H4B, H4C, H8A, H8B,
 H8C, H9A, H9B, H9C, H5AA, H5AB, H5AC, H5BD, H5BE, H5BF, H6A, H6B, H6C, H6AA,
 H6AB, H6AC, H11A, H11B, H11C, H12A, H12B, H12C, H14A, H14B, H14C, H15A, H15B,
 H15C, H17A, H17B, H17C, H18A, H18B, H18C
7.b Free rotating group:
 C1(O1,N1,C3), C7(O2,N2,C8), C10(O4,N3,C11), C13(O5,N5,C14), C16(O6,N6,C17)
7.c Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G),
 C01J(H01J), C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01Z(H01Z), C02C(H02C), C02D(H02D),
 C02E(H02E), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02V(H02V), C02W(H02W), C03I(H03I),
 C03T(H03T), C014(H014), C017(H017), C018(H018), C020(H020), C021(H021),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C031(H031), C032(H032), C033(H033), C034(H034), C036(H036), C037(H037),
 C038(H038), C03F(H03F), C1(H1), C7(H7), C2(H2), C10(H10), C13(H13), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.99872(4) 0.79831(5) 0.27711(2) 0.03367(19) Uani 1 1 d . . . . .
Zn02 Zn 0.98878(4) 0.71175(5) 0.72626(2) 0.03391(19) Uani 1 1 d . . . . .
Zn03 Zn 0.49323(4) 0.42417(5) 0.28740(2) 0.03397(19) Uani 1 1 d . . . . .
Zn04 Zn 0.48627(4) 1.08505(5) 0.70831(2) 0.03420(19) Uani 1 1 d . . . . .
S005 S 0.97680(11) 1.03865(10) 0.55997(5) 0.0521(5) Uani 1 1 d . . . . .
S006 S 0.50056(13) 0.76968(11) 0.43717(5) 0.0612(6) Uani 1 1 d . . . . .
S007 S 0.45764(17) 0.72855(12) 0.56230(6) 0.0893(11) Uani 1 1 d . . . . .
S008 S 0.95971(15) 0.47383(15) 0.43859(6) 0.0842(10) Uani 1 1 d . . . . .
O00A O 0.5431(2) 0.4894(3) 0.24692(14) 0.0436(12) Uani 1 1 d . . . . .
O00B O 1.2053(2) 0.5507(3) 0.10694(16) 0.0486(12) Uani 1 1 d . . . . .
O00C O 0.5419(2) 1.0213(3) 0.75304(15) 0.0442(11) Uani 1 1 d . . . . .
O00D O 0.4339(3) 1.1583(3) 0.79021(16) 0.0476(12) Uani 1 1 d . . . . .
O00F O 0.5362(3) 0.3983(3) 0.19259(16) 0.0465(12) Uani 1 1 d . . . . .
O00G O 0.4187(2) 1.0512(3) 0.74455(17) 0.0487(13) Uani 1 1 d . . . . .
O00H O 0.9193(2) 0.7811(4) 0.24209(17) 0.0505(13) Uani 1 1 d . . . . .
O00I O 0.0394(2) 0.7775(3) 0.77247(13) 0.0388(10) Uani 1 1 d . . . . .
O00J O 1.0539(3) 0.8319(3) 0.18715(17) 0.0494(13) Uani 1 1 d . . . . .
O00K O 0.2456(3) 0.9569(3) 0.88883(16) 0.0506(13) Uani 1 1 d . . . . .
O00L O 1.4211(2) 0.4556(3) 0.24466(16) 0.0465(12) Uani 1 1 d . . . . .
O00N O 0.9309(3) 0.8664(3) 0.18618(17) 0.0505(13) Uani 1 1 d . . . . .
O00O O 0.9178(2) 0.7351(4) 0.75963(17) 0.0538(14) Uani 1 1 d . . . . .
O00P O 1.4189(2) 0.3446(3) 0.20193(16) 0.0456(12) Uani 1 1 d . . . . .
O00Q O 0.5549(3) 1.1156(3) 0.80537(17) 0.0571(15) Uani 1 1 d . . . . .
O00R O 0.9408(3) 0.6455(3) 0.81308(17) 0.0509(13) Uani 1 1 d . . . . .
O00T O 0.7223(3) 0.8327(4) 0.88657(16) 0.0533(14) Uani 1 1 d . . . . .
O00V O 0.7016(3) 0.6647(3) 0.11304(16) 0.0499(12) Uani 1 1 d . . . . .
O00W O 0.0655(3) 0.6761(3) 0.81962(17) 0.0512(13) Uani 1 1 d . . . . .
O009 O 1.0370(2) 0.7290(3) 0.23198(15) 0.0440(11) Uani 1 1 d . . . . .
N00E N 0.9784(3) 0.7863(3) 0.67313(16) 0.0370(11) Uani 1 1 d . . . . .
N00M N 0.4839(3) 0.5037(3) 0.33705(16) 0.0371(12) Uani 1 1 d . . . . .
N00S N 0.9909(3) 0.7225(3) 0.32824(16) 0.0362(11) Uani 1 1 d . . . . .
N00U N 0.4772(3) 1.0024(3) 0.65888(16) 0.0382(12) Uani 1 1 d . . . . .
N02S N 0.4703(6) 0.6445(4) 0.4826(2) 0.091(4) Uani 1 1 d . . . . .
N03B N 1.0136(6) 0.5365(6) 0.5071(3) 0.112(5) Uani 1 1 d . . . . .
N012 N 0.4920(3) 0.8530(3) 0.51720(18) 0.0492(16) Uani 1 1 d . . . . .
N016 N 1.0039(3) 0.8991(3) 0.52388(16) 0.0414(13) Uani 1 1 d . . . . .
C00X C 0.4085(3) 1.0908(4) 0.7785(2) 0.0371(13) Uani 1 1 d . . . . .
C00Y C 0.8515(3) 0.7707(4) 0.1799(2) 0.0367(13) Uani 1 1 d . . . . .
C01A C 1.1010(3) 0.6201(4) 0.1851(2) 0.0395(14) Uani 1 1 d . . . . .
H01A H 1.081694 0.599648 0.209144 0.047 Uiso 1 1 calc R U . . .
C01B C 0.6030(3) 0.5998(4) 0.1963(2) 0.0381(14) Uani 1 1 d . . . . .
H01B H 0.586596 0.621050 0.221428 0.046 Uiso 1 1 calc R U . . .
C01C C 0.9598(3) 0.8651(4) 0.67350(19) 0.0360(14) Uani 1 1 d . . . . .
H01C H 0.945539 0.886837 0.699353 0.043 Uiso 1 1 calc R U . . .
C01D C 0.0700(3) 0.7491(4) 0.8054(2) 0.0371(13) Uani 1 1 d . . . . .
C01E C 0.9658(3) 0.6487(4) 0.3252(2) 0.0429(16) Uani 1 1 d . . . . .
H01E H 0.947939 0.631179 0.297483 0.051 Uiso 1 1 calc R U . . .
C01F C 0.7768(4) 0.7646(5) 0.1172(2) 0.0448(16) Uani 1 1 d . . . . .
H01F H 0.760407 0.785720 0.089891 0.054 Uiso 1 1 calc R U . . .
C01G C 0.1524(4) 0.7762(5) 0.8645(2) 0.0508(18) Uani 1 1 d . . . . .
H01G H 0.149917 0.721098 0.874260 0.061 Uiso 1 1 calc R U . . .
C01H C 0.6002(3) 0.9874(4) 0.8174(2) 0.0362(13) Uani 1 1 d . . . . .
C01I C 0.9095(3) 0.7024(4) 0.7958(2) 0.0399(14) Uani 1 1 d . . . . .
C01J C 1.2777(4) 0.5616(5) 0.1703(3) 0.0498(17) Uani 1 1 d . . . . .
H01J H 1.262276 0.613176 0.178270 0.060 Uiso 1 1 calc R U . . .
C01K C 1.3993(3) 0.4151(4) 0.2126(2) 0.0394(14) Uani 1 1 d . . . . .
C01L C 0.5622(3) 1.0451(4) 0.7895(2) 0.0374(13) Uani 1 1 d . . . . .
C01M C 0.6125(3) 0.4912(4) 0.1447(2) 0.0409(15) Uani 1 1 d . . . . .
H01M H 0.601486 0.437949 0.134292 0.049 Uiso 1 1 calc R U . . .
C01N C 0.8275(3) 0.7999(4) 0.1393(2) 0.0410(15) Uani 1 1 d . . . . .
H01N H 0.846112 0.845029 0.126417 0.049 Uiso 1 1 calc R U . . .
C01O C 1.0587(3) 0.7584(4) 0.1989(2) 0.0389(14) Uani 1 1 d . . . . .
C01P C 0.1599(3) 0.9385(4) 0.8376(2) 0.0403(15) Uani 1 1 d . . . . .
H01P H 0.161829 0.994346 0.828989 0.048 Uiso 1 1 calc R U . . .
C01R C 0.1159(3) 0.8865(4) 0.8172(2) 0.0370(14) Uani 1 1 d . . . . .
H01R H 0.088172 0.906963 0.794599 0.044 Uiso 1 1 calc R U . . .
C01S C 0.1128(3) 0.8043(4) 0.8303(2) 0.0395(14) Uani 1 1 d . . . . .
C01T C 0.8479(3) 0.7087(4) 0.8603(2) 0.0448(16) Uani 1 1 d . . . . .
H01T H 0.871539 0.665430 0.873394 0.054 Uiso 1 1 calc R U . . .
C01U C 0.8247(3) 0.7031(5) 0.1974(2) 0.0452(16) Uani 1 1 d . . . . .
H01U H 0.840293 0.682644 0.225062 0.054 Uiso 1 1 calc R U . . .
C01V C 0.8250(4) 0.8002(5) 0.8012(2) 0.0486(17) Uani 1 1 d . . . . .
H01V H 0.833007 0.820574 0.773316 0.058 Uiso 1 1 calc R U . . .
C01W C 0.6488(4) 0.5383(4) 0.1216(2) 0.0452(16) Uani 1 1 d . . . . .
H01W H 0.663904 0.517555 0.095805 0.054 Uiso 1 1 calc R U . . .
C01X C 1.0928(3) 0.7009(4) 0.1724(2) 0.0383(14) Uani 1 1 d . . . . .
C01Y C 1.2526(3) 0.5197(4) 0.1333(2) 0.0421(15) Uani 1 1 d . . . . .
C01Z C 1.1181(3) 0.7283(4) 0.1354(2) 0.0430(15) Uani 1 1 d . . . . .
H01Z H 1.109471 0.782173 0.124929 0.052 Uiso 1 1 calc R U . . .
C02A C 0.6634(3) 0.6178(4) 0.1364(2) 0.0379(14) Uani 1 1 d . . . . .
C02B C 0.2846(3) 0.9886(4) 0.8601(2) 0.0388(14) Uani 1 1 d . . . . .
C02C C 1.3236(3) 0.4116(4) 0.1471(2) 0.0412(15) Uani 1 1 d . . . . .
H02C H 1.339323 0.360470 0.138751 0.049 Uiso 1 1 calc R U . . .
C02D C 1.0155(4) 0.7480(4) 0.3668(2) 0.0480(18) Uani 1 1 d . . . . .
H02D H 1.031687 0.801769 0.369228 0.058 Uiso 1 1 calc R U . . .
C02E C 0.2929(4) 0.9515(4) 0.8201(2) 0.0445(16) Uani 1 1 d . . . . .
H02E H 0.271550 0.903120 0.811213 0.053 Uiso 1 1 calc R U . . .
C02F C 0.9045(3) 0.8098(4) 0.2041(2) 0.0379(14) Uani 1 1 d . . . . .
C02G C 0.4893(4) 0.7834(4) 0.4915(2) 0.051(2) Uani 1 1 d . . . . .
C02H C 1.1656(4) 0.5985(4) 0.1282(2) 0.0449(16) Uani 1 1 d . . . . .
C02I C 0.9924(5) 0.6227(5) 0.4001(2) 0.058(2) Uani 1 1 d . . . . .
C02J C 0.4754(3) 0.6388(4) 0.36403(19) 0.0359(14) Uani 1 1 d . . . . .
H02J H 0.470721 0.695840 0.358340 0.043 Uiso 1 1 calc R U . . .
C02K C 1.1377(4) 0.5680(4) 0.1627(2) 0.0421(15) Uani 1 1 d . . . . .
H02K H 1.143047 0.512381 0.171398 0.051 Uiso 1 1 calc R U . . .
C02L C 0.4551(3) 0.9288(5) 0.6638(2) 0.0457(17) Uani 1 1 d . . . . .
H02L H 0.439605 0.914996 0.690647 0.055 Uiso 1 1 calc R U . . .
C02M C 0.4988(4) 0.9663(4) 0.5870(2) 0.052(2) Uani 1 1 d . . . . .
H02M H 0.514655 0.981603 0.560520 0.063 Uiso 1 1 calc R U . . .
C02N C 0.9976(3) 0.7553(4) 0.6369(2) 0.0412(15) Uani 1 1 d . . . . .
H02N H 1.009609 0.699449 0.636687 0.049 Uiso 1 1 calc R U . . .
C02O C 0.4997(4) 1.0218(4) 0.6209(2) 0.051(2) Uani 1 1 d . . . . .
H02O H 0.516381 1.074621 0.617386 0.062 Uiso 1 1 calc R U . . .
C02P C 1.0185(5) 0.6984(5) 0.4037(2) 0.060(2) Uani 1 1 d . . . . .
H02P H 1.038089 0.716567 0.430684 0.073 Uiso 1 1 calc R U . . .
C02Q C 0.9611(3) 0.9153(4) 0.6368(2) 0.0393(14) Uani 1 1 d . . . . .
H02Q H 0.947845 0.970534 0.637481 0.047 Uiso 1 1 calc R U . . .
C02R C 0.6801(4) 0.8844(5) 0.8639(2) 0.0458(16) Uani 1 1 d . . . . .
C02T C 1.0063(4) 0.9614(4) 0.49403(19) 0.0401(15) Uani 1 1 d . . . . .
C02U C 0.4816(4) 0.6097(4) 0.4065(2) 0.053(2) Uani 1 1 d . . . . .
C02V C 1.0209(5) 0.5937(5) 0.4764(2) 0.063(3) Uani 1 1 d . . . . .
H02V H 1.042713 0.643227 0.481318 0.075 Uiso 1 1 calc R U . . .
C02W C 0.6770(4) 0.9634(5) 0.8769(2) 0.0502(18) Uani 1 1 d . . . . .
H02W H 0.702178 0.982862 0.901253 0.060 Uiso 1 1 calc R U . . .
C02X C 0.4783(4) 0.8305(4) 0.55582(19) 0.0479(18) Uani 1 1 d . . . . .
C02Y C 0.7673(3) 0.8032(5) 0.8627(2) 0.0428(15) Uani 1 1 d . . . . .
C02Z C 0.4842(5) 0.6666(4) 0.4440(2) 0.058(2) Uani 1 1 d . . . . .
C03A C 0.4712(6) 0.7132(4) 0.5081(2) 0.080(4) Uani 1 1 d . . . . .
C03G C 0.2003(4) 0.9076(5) 0.8702(2) 0.0480(17) Uani 1 1 d . . . . .
C03H C 0.9940(5) 0.5715(6) 0.4397(3) 0.076(3) Uani 1 1 d . . . . .
C03I C 0.4893(6) 0.4756(5) 0.3779(2) 0.076(3) Uani 1 1 d . . . . .
H03I H 0.493693 0.418330 0.382718 0.092 Uiso 1 1 calc R U . . .
C03T C 0.4888(7) 0.5266(5) 0.4132(2) 0.094(5) Uani 1 1 d . . . . .
H03T H 0.493431 0.504939 0.442068 0.113 Uiso 1 1 calc R U . . .
C010 C 0.8597(3) 0.7368(4) 0.8197(2) 0.0404(14) Uani 1 1 d . . . . .
C011 C 1.3490(3) 0.4505(4) 0.1845(2) 0.0360(13) Uani 1 1 d . . . . .
C013 C 0.5911(3) 0.5195(4) 0.1833(2) 0.0353(13) Uani 1 1 d . . . . .
C014 C 0.3331(3) 0.9863(4) 0.7933(2) 0.0404(14) Uani 1 1 d . . . . .
H014 H 0.339128 0.961525 0.766017 0.048 Uiso 1 1 calc R U . . .
C015 C 0.3642(3) 1.0569(4) 0.8062(2) 0.0356(13) Uani 1 1 d . . . . .
C017 C 0.3550(3) 1.0930(4) 0.8464(2) 0.0372(13) Uani 1 1 d . . . . .
H017 H 0.376185 1.141453 0.855391 0.045 Uiso 1 1 calc R U . . .
C018 C 0.4760(3) 0.5835(4) 0.33004(19) 0.0343(13) Uani 1 1 d . . . . .
H018 H 0.470667 0.603053 0.300780 0.041 Uiso 1 1 calc R U . . .
C019 C 0.5546(3) 0.4643(4) 0.2098(2) 0.0371(13) Uani 1 1 d . . . . .
C020 C 0.6360(3) 1.0164(4) 0.8538(2) 0.0439(16) Uani 1 1 d . . . . .
H020 H 0.632721 1.071776 0.862832 0.053 Uiso 1 1 calc R U . . .
C021 C 1.1560(4) 0.6785(5) 0.1133(2) 0.0481(17) Uani 1 1 d . . . . .
H021 H 1.174658 0.698578 0.088828 0.058 Uiso 1 1 calc R U . . .
C022 C 1.3255(3) 0.5261(5) 0.1949(2) 0.0458(16) Uani 1 1 d . . . . .
H022 H 1.342896 0.554440 0.219957 0.055 Uiso 1 1 calc R U . . .
C023 C 0.9818(3) 0.8834(4) 0.60002(19) 0.0366(14) Uani 1 1 d . . . . .
C024 C 0.3150(3) 1.0586(4) 0.8733(2) 0.0383(14) Uani 1 1 d . . . . .
H024 H 0.308797 1.083256 0.900593 0.046 Uiso 1 1 calc R U . . .
C025 C 0.7758(4) 0.6644(5) 0.1755(2) 0.0475(17) Uani 1 1 d . . . . .
H025 H 0.759542 0.616166 0.187103 0.057 Uiso 1 1 calc R U . . .
C026 C 0.6036(3) 0.9052(4) 0.8054(2) 0.0398(14) Uani 1 1 d . . . . .
H026 H 0.579280 0.885172 0.780692 0.048 Uiso 1 1 calc R U . . .
C027 C 1.0005(4) 0.8019(4) 0.5993(2) 0.0422(15) Uani 1 1 d . . . . .
H027 H 1.014807 0.778949 0.573828 0.051 Uiso 1 1 calc R U . . .
C028 C 0.6385(3) 0.6489(5) 0.1726(2) 0.0441(16) Uani 1 1 d . . . . .
H028 H 0.645836 0.704204 0.181260 0.053 Uiso 1 1 calc R U . . .
C029 C 0.7510(3) 0.6978(4) 0.1363(2) 0.0408(14) Uani 1 1 d . . . . .
C030 C 0.9880(3) 0.9328(4) 0.56052(19) 0.0401(14) Uani 1 1 d . . . . .
C031 C 1.2757(4) 0.4458(5) 0.1216(2) 0.0490(17) Uani 1 1 d . . . . .
H031 H 1.258915 0.418138 0.096152 0.059 Uiso 1 1 calc R U . . .
C032 C 0.1956(4) 0.8283(5) 0.8845(3) 0.055(2) Uani 1 1 d . . . . .
H032 H 0.222049 0.808881 0.908153 0.065 Uiso 1 1 calc R U . . .
C033 C 0.8036(4) 0.7412(4) 0.8823(2) 0.0435(15) Uani 1 1 d . . . . .
H033 H 0.797186 0.721967 0.910723 0.052 Uiso 1 1 calc R U . . .
C034 C 0.6420(4) 0.8534(4) 0.8291(2) 0.0457(17) Uani 1 1 d . . . . .
H034 H 0.642728 0.796746 0.822082 0.055 Uiso 1 1 calc R U . . .
C035 C 0.4753(4) 0.8888(4) 0.5910(2) 0.0439(17) Uani 1 1 d . . . . .
C036 C 0.4539(4) 0.8699(4) 0.6304(2) 0.0475(18) Uani 1 1 d . . . . .
H036 H 0.438241 0.816792 0.634942 0.057 Uiso 1 1 calc R U . . .
C037 C 0.7793(4) 0.8348(5) 0.8221(3) 0.0532(19) Uani 1 1 d . . . . .
H037 H 0.756572 0.879038 0.809133 0.064 Uiso 1 1 calc R U . . .
C038 C 0.9645(4) 0.5959(5) 0.3607(2) 0.058(2) Uani 1 1 d . . . . .
H038 H 0.945316 0.543957 0.357945 0.070 Uiso 1 1 calc R U . . .
O00Z O 1.1007(3) 0.6871(3) 0.55791(17) 0.0584(14) Uani 1 1 d . . . . .
N01Q N 1.1543(4) 0.7315(5) 0.5021(2) 0.067(2) Uani 1 1 d . . . . .
C03F C 1.1198(4) 0.7411(5) 0.5348(3) 0.0542(19) Uani 1 1 d . . . . .
H03F H 1.108649 0.795759 0.541010 0.065 Uiso 1 1 calc R U . . .
C03L C 1.1726(7) 0.7994(9) 0.4757(4) 0.112(5) Uani 1 1 d . . . . .
H03A H 1.165380 0.851480 0.490040 0.168 Uiso 1 1 d . U . . .
H03B H 1.215550 0.794240 0.471940 0.168 Uiso 1 1 d . U . . .
H03C H 1.150020 0.797990 0.446740 0.168 Uiso 1 1 d . U . . .
C03N C 1.1752(8) 0.6477(10) 0.4921(4) 0.119(6) Uani 1 1 d . . . . .
H03D H 1.146740 0.607400 0.500760 0.178 Uiso 1 1 d . U . . .
H03E H 1.179670 0.643530 0.460790 0.178 Uiso 1 1 d . U . . .
H03G H 1.214450 0.638560 0.508600 0.178 Uiso 1 1 d . U . . .
C1 C 0.6463(7) 1.0665(9) 0.5152(5) 0.207(5) Uani 1 1 d G . . . .
H1 H 0.618730 1.044090 0.533720 0.248 Uiso 1 1 calc R U . . .
O1 O 0.6665(6) 1.1347(9) 0.5246(5) 0.207(5) Uani 1 1 d G . . . .
N1 N 0.6599(7) 1.0201(10) 0.4805(5) 0.207(5) Uani 1 1 d G . . . .
C3 C 0.6336(9) 0.9397(10) 0.4720(7) 0.207(5) Uani 1 1 d G . . . .
H3A H 0.674640 0.913610 0.469360 0.310 Uiso 1 1 d . U . . .
H3B H 0.608620 0.941980 0.451630 0.310 Uiso 1 1 d . U . . .
H3C H 0.624960 0.927380 0.502910 0.310 Uiso 1 1 d . U . . .
C4 C 0.6867(11) 1.0712(18) 0.4478(9) 0.207(5) Uani 1 1 d . . . . .
H4A H 0.680320 1.130420 0.446500 0.310 Uiso 1 1 d . U . . .
H4B H 0.665740 1.050820 0.416940 0.310 Uiso 1 1 d . U . . .
H4C H 0.727940 1.057380 0.446620 0.310 Uiso 1 1 d . U . . .
C7 C 0.7637(6) 0.8053(9) 0.4988(3) 0.177(4) Uani 1 1 d G . . . .
H7 H 0.752556 0.818503 0.469043 0.213 Uiso 1 1 calc R U . . .
O2 O 0.7398(5) 0.7455(7) 0.5139(4) 0.177(4) Uani 1 1 d G . . . .
N2 N 0.8051(7) 0.8546(9) 0.5211(4) 0.177(4) Uani 1 1 d G . . . .
C8 C 0.8312(8) 0.9244(9) 0.5003(6) 0.177(4) Uani 1 1 d G . . . .
H8A H 0.873300 0.911470 0.496020 0.266 Uiso 1 1 d . U . . .
H8B H 0.827800 0.971770 0.517390 0.266 Uiso 1 1 d . U . . .
H8C H 0.809470 0.931060 0.470630 0.266 Uiso 1 1 d . U . . .
C9 C 0.8232(10) 0.8354(14) 0.5662(9) 0.177(4) Uani 1 1 d . . . . .
H9A H 0.798830 0.797860 0.578610 0.266 Uiso 1 1 d . U . . .
H9B H 0.824340 0.889400 0.583000 0.266 Uiso 1 1 d . U . . .
H9C H 0.866290 0.816620 0.568750 0.266 Uiso 1 1 d . U . . .
O3 O 1.2797(6) 0.7767(8) 0.1637(4) 0.162(6) Uani 1 1 d . . . . .
N4 N 1.2640(5) 0.8689(9) 0.2162(4) 0.119(5) Uani 1 1 d . . . . .
C2 C 1.2956(6) 0.8163(7) 0.1947(4) 0.086(3) Uani 1 1 d D . . . .
H2 H 1.336180 0.809539 0.205801 0.103 Uiso 1 1 calc R U . A 1
C5 C 1.2898(7) 0.9198(9) 0.2510(4) 0.098(4) Uani 1 1 d D . . . .
H5AA H 1.332040 0.922120 0.253350 0.147 Uiso 0.6889 1 d . U P B 1
H5AB H 1.273590 0.978760 0.249740 0.147 Uiso 0.6889 1 d . U P B 1
H5AC H 1.274230 0.894590 0.276590 0.147 Uiso 0.6889 1 d . U P B 1
H5BD H 1.282780 0.976050 0.237140 0.147 Uiso 0.3111 1 d . U P B 2
H5BE H 1.268490 0.921350 0.278230 0.147 Uiso 0.3111 1 d . U P B 2
H5BF H 1.331020 0.911210 0.257550 0.147 Uiso 0.3111 1 d . U P B 2
C6 C 1.2077(9) 0.9112(16) 0.1839(10) 0.154(9) Uani 0.69(2) 1 d D . P B 1
H6A H 1.177920 0.903650 0.209740 0.231 Uiso 0.6889 1 d . U P B 1
H6B H 1.213120 0.962710 0.179250 0.231 Uiso 0.6889 1 d . U P B 1
H6C H 1.198120 0.870460 0.164240 0.231 Uiso 0.6889 1 d . U P B 1
C6A C 1.2093(18) 0.808(3) 0.2368(19) 0.154(9) Uani 0.31(2) 1 d D . P B 2
H6AA H 1.214780 0.809750 0.267890 0.231 Uiso 0.3111 1 d . U P B 2
H6AB H 1.173510 0.837450 0.225170 0.231 Uiso 0.3111 1 d . U P B 2
H6AC H 1.212140 0.755080 0.224440 0.231 Uiso 0.3111 1 d . U P B 2
O03K O 0.7402(8) 0.6358(9) 0.5906(5) 0.202(7) Uani 1 1 d . . . . .
C10 C 0.6533(10) 0.4536(15) 0.4624(5) 0.169(9) Uani 0.5 1 d G . P . .
H10 H 0.637042 0.476828 0.435534 0.203 Uiso 0.5 1 calc R U P . .
O4 O 0.6685(8) 0.3816(15) 0.4619(7) 0.169(9) Uani 0.5 1 d G . P . .
N3 N 0.6575(11) 0.5035(15) 0.4982(5) 0.169(9) Uani 0.5 1 d G . P . .
C11 C 0.6382(12) 0.5885(15) 0.4956(9) 0.169(9) Uani 0.5 1 d G . P . .
H11A H 0.672460 0.624510 0.503310 0.254 Uiso 0.5 1 d . U P . .
H11B H 0.607310 0.601240 0.516720 0.254 Uiso 0.5 1 d . U P . .
H11C H 0.620220 0.602080 0.466260 0.254 Uiso 0.5 1 d . U P . .
C12 C 0.6717(15) 0.468(3) 0.5393(12) 0.169(9) Uani 0.5 1 d . . P . .
H12A H 0.714260 0.465130 0.547270 0.254 Uiso 0.5 1 d . U P . .
H12B H 0.652130 0.416510 0.544850 0.254 Uiso 0.5 1 d . U P . .
H12C H 0.656560 0.507290 0.564680 0.254 Uiso 0.5 1 d . U P . .
C13 C 0.9032(8) 0.7254(11) 0.4825(5) 0.120(12) Uani 0.5 1 d G . P . .
H13 H 0.927836 0.754547 0.504049 0.144 Uiso 0.5 1 calc R U P . .
O5 O 0.8972(10) 0.7549(13) 0.4457(6) 0.178(13) Uani 0.5 1 d G . P . .
N5 N 0.8777(8) 0.6545(10) 0.4953(5) 0.081(5) Uani 0.5 1 d G . P . .
C14 C 0.8876(11) 0.6243(14) 0.5399(6) 0.122(11) Uani 0.5 1 d G . P . .
H14A H 0.878860 0.667810 0.558560 0.183 Uiso 0.5 1 d . U P . .
H14B H 0.859880 0.579870 0.538750 0.183 Uiso 0.5 1 d . U P . .
H14C H 0.928590 0.607330 0.542510 0.183 Uiso 0.5 1 d . U P . .
C15 C 0.8458(15) 0.634(2) 0.4554(13) 0.18(2) Uani 0.5 1 d . . P . .
H15A H 0.796710 0.643770 0.463120 0.263 Uiso 0.5 1 d . U P . .
H15B H 0.849190 0.631290 0.431730 0.263 Uiso 0.5 1 d . U P . .
H15C H 0.836750 0.562480 0.466980 0.263 Uiso 0.5 1 d . U P . .
C16 C 0.7790(7) 0.8470(10) 0.3756(5) 0.237(7) Uani 1 1 d G . . . .
H16 H 0.809502 0.813086 0.389438 0.285 Uiso 1 1 calc R U . . .
O6 O 0.7478(7) 0.8851(10) 0.3994(5) 0.237(7) Uani 1 1 d G . . . .
N6 N 0.7735(8) 0.8490(11) 0.3310(5) 0.237(7) Uani 1 1 d G . . . .
C17 C 0.8126(10) 0.8015(13) 0.3054(7) 0.237(7) Uani 1 1 d G . . . .
H17A H 0.837020 0.770470 0.319860 0.356 Uiso 1 1 d . U . . .
H17B H 0.833720 0.844950 0.285760 0.356 Uiso 1 1 d . U . . .
H17C H 0.785840 0.772180 0.280020 0.356 Uiso 1 1 d . U . . .
C18 C 0.7300(10) 0.8941(17) 0.3127(9) 0.237(7) Uani 1 1 d D . . . .
H18A H 0.700130 0.864530 0.284380 0.356 Uiso 1 1 d . U . . .
H18B H 0.739760 0.945730 0.291900 0.356 Uiso 1 1 d . U . . .
H18C H 0.696410 0.917910 0.327830 0.356 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn03 2.8682(10) 2_655 ?
Zn01 O00F 2.066(5) 2_655 ?
Zn01 O00H 2.017(5) . ?
Zn01 O00P 2.048(5) 2_755 ?
Zn01 O009 2.036(5) . ?
Zn01 N00S 2.018(4) . ?
Zn02 Zn04 2.8997(10) 2_646 ?
Zn02 O00D 2.046(5) 2_646 ?
Zn02 O00I 2.040(5) 1_655 ?
Zn02 O00O 2.006(5) . ?
Zn02 O00Q 2.047(5) 2_646 ?
Zn02 N00E 2.030(5) . ?
Zn03 O00A 2.045(5) . ?
Zn03 O00J 2.036(5) 2_645 ?
Zn03 O00L 2.054(5) 1_455 ?
Zn03 O00N 2.048(5) 2_645 ?
Zn03 N00M 2.026(5) . ?
Zn04 O00C 2.053(5) . ?
Zn04 O00G 2.036(5) . ?
Zn04 O00R 2.069(5) 2_656 ?
Zn04 O00W 2.028(5) 2_556 ?
Zn04 N00U 2.025(4) . ?
S005 C02T 1.733(6) 3_776 ?
S005 C030 1.744(7) . ?
S006 C02G 1.723(6) . ?
S006 C02Z 1.738(7) . ?
S007 C02X 1.742(7) . ?
S007 C03A 1.734(7) . ?
S008 N03B 1.728(7) 3_766 ?
S008 C03H 1.768(9) . ?
O00A C019 1.258(7) . ?
O00B C01Y 1.372(9) . ?
O00B C02H 1.390(9) . ?
O00C C01L 1.232(8) . ?
O00D C00X 1.277(8) . ?
O00F C019 1.252(8) . ?
O00G C00X 1.264(8) . ?
O00H C02F 1.271(8) . ?
O00I C01D 1.257(8) . ?
O00J C01O 1.252(8) . ?
O00K C02B 1.396(8) . ?
O00K C03G 1.380(9) . ?
O00L C01K 1.248(8) . ?
O00N C02F 1.252(8) . ?
O00O C01I 1.259(8) . ?
O00P C01K 1.283(8) . ?
O00Q C01L 1.265(8) . ?
O00R C01I 1.253(8) . ?
O00T C02R 1.406(9) . ?
O00T C02Y 1.387(9) . ?
O00V C02A 1.394(8) . ?
O00V C029 1.374(9) . ?
O00W C01D 1.274(8) . ?
O009 C01O 1.261(8) . ?
N00E C01C 1.352(8) . ?
N00E C02N 1.328(9) . ?
N00M C03I 1.330(9) . ?
N00M C018 1.328(8) . ?
N00S C01E 1.328(8) . ?
N00S C02D 1.327(9) . ?
N00U C02L 1.314(9) . ?
N00U C02O 1.349(9) . ?
N02S C02Z 1.304(10) . ?
N02S C03A 1.366(8) . ?
N03B N03B 1.388(16) 3_766 ?
N03B C02V 1.345(9) . ?
N012 C02G 1.379(7) . ?
N012 C02X 1.303(9) . ?
N016 C02T 1.372(7) . ?
N016 C030 1.328(8) . ?
C00X C015 1.474(9) . ?
C00Y C01N 1.395(9) . ?
C00Y C01U 1.388(9) . ?
C00Y C02F 1.487(10) . ?
C01A H01A 0.9500 . ?
C01A C01X 1.381(9) . ?
C01A C02K 1.404(10) . ?
C01B H01B 0.9500 . ?
C01B C013 1.387(9) . ?
C01B C028 1.381(9) . ?
C01C H01C 0.9500 . ?
C01C C02Q 1.393(8) . ?
C01D C01S 1.480(10) . ?
C01E H01E 0.9500 . ?
C01E C038 1.390(8) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.396(11) . ?
C01F C029 1.387(10) . ?
C01G H01G 0.9500 . ?
C01G C01S 1.390(9) . ?
C01G C032 1.389(11) . ?
C01H C01L 1.488(9) . ?
C01H C020 1.397(9) . ?
C01H C026 1.395(9) . ?
C01I C010 1.500(10) . ?
C01J H01J 0.9500 . ?
C01J C01Y 1.400(10) . ?
C01J C022 1.382(11) . ?
C01K C011 1.476(10) . ?
C01M H01M 0.9500 . ?
C01M C01W 1.365(10) . ?
C01M C013 1.396(8) . ?
C01N H01N 0.9500 . ?
C01O C01X 1.495(9) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.404(10) . ?
C01P C03G 1.385(10) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.403(9) . ?
C01T H01T 0.9500 . ?
C01T C010 1.375(9) . ?
C01T C033 1.360(10) . ?
C01U H01U 0.9500 . ?
C01U C025 1.385(11) . ?
C01V H01V 0.9500 . ?
C01V C010 1.385(9) . ?
C01V C037 1.377(11) . ?
C01W H01W 0.9500 . ?
C01W C02A 1.403(10) . ?
C01X C01Z 1.389(9) . ?
C01Y C031 1.371(10) . ?
C01Z H01Z 0.9500 . ?
C01Z C021 1.395(10) . ?
C02A C028 1.386(10) . ?
C02B C02E 1.397(9) . ?
C02B C024 1.371(9) . ?
C02C H02C 0.9500 . ?
C02C C011 1.386(9) . ?
C02C C031 1.389(11) . ?
C02D H02D 0.9500 . ?
C02D C02P 1.387(9) . ?
C02E H02E 0.9500 . ?
C02E C014 1.394(10) . ?
C02G C03A 1.332(11) . ?
C02H C02K 1.372(10) . ?
C02H C021 1.393(10) . ?
C02I C02P 1.367(10) . ?
C02I C03H 1.472(9) . ?
C02I C038 1.381(10) . ?
C02J H02J 0.9500 . ?
C02J C02U 1.383(9) . ?
C02J C018 1.380(7) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C036 1.403(8) . ?
C02M H02M 0.9500 . ?
C02M C02O 1.375(8) . ?
C02M C035 1.380(10) . ?
C02N H02N 0.9500 . ?
C02N C027 1.387(8) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C023 1.363(9) . ?
C02R C02W 1.353(11) . ?
C02R C034 1.399(11) . ?
C02T C02T 1.348(13) 3_776 ?
C02U C02Z 1.473(8) . ?
C02U C03T 1.379(10) . ?
C02V H02V 0.9500 . ?
C02V C03H 1.283(11) . ?
C02W H02W 0.9500 . ?
C02W C020 1.407(10) . ?
C02X C035 1.447(7) . ?
C02Y C033 1.399(9) . ?
C02Y C037 1.397(10) . ?
C03G C032 1.373(11) . ?
C03I H03I 0.9500 . ?
C03I C03T 1.365(10) . ?
C03T H03T 0.9500 . ?
C011 C022 1.391(9) . ?
C013 C019 1.505(9) . ?
C014 H014 0.9500 . ?
C014 C015 1.387(9) . ?
C015 C017 1.397(8) . ?
C017 H017 0.9500 . ?
C017 C024 1.393(9) . ?
C018 H018 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 C027 1.393(9) . ?
C023 C030 1.473(7) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C029 1.391(10) . ?
C026 H026 0.9500 . ?
C026 C034 1.369(10) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 C036 1.372(9) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
O00Z C03F 1.232(9) . ?
N01Q C03F 1.330(11) . ?
N01Q C03L 1.453(13) . ?
N01Q C03N 1.487(16) . ?
C03F H03F 0.9500 . ?
C03L H03A 0.9759 . ?
C03L H03B 0.9848 . ?
C03L H03C 0.9835 . ?
C03N H03D 0.9709 . ?
C03N H03E 0.9771 . ?
C03N H03G 0.9864 . ?
C1 H1 0.9500 . ?
C1 O1 1.2247 . ?
C1 N1 1.3640 . ?
N1 C3 1.4518 . ?
N1 C4 1.47(3) . ?
C3 H3A 1.0248 . ?
C3 H3B 0.8014 . ?
C3 H3C 1.0059 . ?
C4 H4A 0.9769 . ?
C4 H4B 1.0703 . ?
C4 H4C 0.9557 . ?
C7 H7 0.9500 . ?
C7 O2 1.2241 . ?
C7 N2 1.3637 . ?
N2 C8 1.4526 . ?
N2 C9 1.44(3) . ?
C8 H8A 0.9893 . ?
C8 H8B 0.9409 . ?
C8 H8C 0.9983 . ?
C9 H9A 0.9256 . ?
C9 H9B 1.0191 . ?
C9 H9C 1.0113 . ?
O3 C2 1.178(14) . ?
N4 C2 1.325(16) . ?
N4 C5 1.433(16) . ?
N4 C6 1.68(3) . ?
N4 C6A 1.75(4) . ?
C2 H2 0.9500 . ?
C5 H5AA 0.9443 . ?
C5 H5AB 1.0279 . ?
C5 H5AC 0.9786 . ?
C5 H5BD 1.0175 . ?
C5 H5BE 1.0001 . ?
C5 H5BF 0.9386 . ?
C6 H6A 1.0879 . ?
C6 H6B 0.8627 . ?
C6 H6C 0.9102 . ?
C6A H6AA 0.9504 . ?
C6A H6AB 0.9783 . ?
C6A H6AC 0.9418 . ?
C10 H10 0.9500 . ?
C10 O4 1.2243 . ?
C10 N3 1.3626 . ?
N3 C11 1.4520 . ?
N3 C12 1.40(5) . ?
C11 H11A 0.9801 . ?
C11 H11B 1.0120 . ?
C11 H11C 0.9782 . ?
C12 H12A 0.9662 . ?
C12 H12B 0.9714 . ?
C12 H12C 1.0849 . ?
C13 H13 0.9500 . ?
C13 O5 1.2238 . ?
C13 N5 1.3642 . ?
N5 C14 1.4517 . ?
N5 C15 1.40(3) . ?
C14 H14A 0.9435 . ?
C14 H14B 0.9533 . ?
C14 H14C 0.9584 . ?
C15 H15A 1.1579 . ?
C15 H15B 0.7374 . ?
C15 H15C 1.2491 . ?
C16 H16 0.9500 . ?
C16 O6 1.2249 . ?
C16 N6 1.3633 . ?
N6 C17 1.4528 . ?
N6 C18 1.31(3) . ?
C17 H17A 0.8410 . ?
C17 H17B 1.0690 . ?
C17 H17C 1.0556 . ?
C18 H18A 1.1548 . ?
C18 H18B 1.0907 . ?
C18 H18C 0.9987 . ?

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
O00F Zn01 Zn03 78.21(12) 2_655 2_655 ?
O00H Zn01 Zn03 80.78(15) . 2_655 ?
O00H Zn01 O00F 89.8(2) . 2_655 ?
O00H Zn01 O00P 161.65(19) . 2_755 ?
O00H Zn01 O009 88.1(2) . . ?
O00H Zn01 N00S 101.2(2) . . ?
O00P Zn01 Zn03 80.87(13) 2_755 2_655 ?
O00P Zn01 O00F 86.4(2) 2_755 2_655 ?
O009 Zn01 Zn03 82.62(12) . 2_655 ?
O009 Zn01 O00F 160.81(18) . 2_655 ?
O009 Zn01 O00P 89.6(2) . 2_755 ?
N00S Zn01 Zn03 172.06(17) . 2_655 ?
N00S Zn01 O00F 94.1(2) . 2_655 ?
N00S Zn01 O00P 97.0(2) . 2_755 ?
N00S Zn01 O009 105.1(2) . . ?
O00D Zn02 Zn04 75.66(12) 2_646 2_646 ?
O00D Zn02 O00Q 86.4(3) 2_646 2_646 ?
O00I Zn02 Zn04 80.40(12) 1_655 2_646 ?
O00I Zn02 O00D 87.9(2) 1_655 2_646 ?
O00I Zn02 O00Q 160.96(19) 1_655 2_646 ?
O00O Zn02 Zn04 83.97(14) . 2_646 ?
O00O Zn02 O00D 159.61(19) . 2_646 ?
O00O Zn02 O00I 87.9(2) . 1_655 ?
O00O Zn02 O00Q 91.1(3) . 2_646 ?
O00O Zn02 N00E 104.9(2) . . ?
O00Q Zn02 Zn04 80.59(14) 2_646 2_646 ?
N00E Zn02 Zn04 169.60(17) . 2_646 ?
N00E Zn02 O00D 95.5(2) . 2_646 ?
N00E Zn02 O00I 105.0(2) . 1_655 ?
N00E Zn02 O00Q 93.6(2) . 2_646 ?
O00A Zn03 Zn01 83.19(12) . 2_645 ?
O00A Zn03 O00L 85.7(2) . 1_455 ?
O00A Zn03 O00N 89.9(2) . 2_645 ?
O00J Zn03 Zn01 78.62(13) 2_645 2_645 ?
O00J Zn03 O00A 161.81(18) 2_645 . ?
O00J Zn03 O00L 91.3(2) 2_645 1_455 ?
O00J Zn03 O00N 87.2(3) 2_645 2_645 ?
O00L Zn03 Zn01 80.41(13) 1_455 2_645 ?
O00N Zn03 Zn01 80.91(14) 2_645 2_645 ?
O00N Zn03 O00L 161.19(19) 2_645 1_455 ?
N00M Zn03 Zn01 173.84(16) . 2_645 ?
N00M Zn03 O00A 102.9(2) . . ?
N00M Zn03 O00J 95.3(2) . 2_645 ?
N00M Zn03 O00L 101.0(2) . 1_455 ?
N00M Zn03 O00N 97.8(2) . 2_645 ?
O00C Zn04 Zn02 80.25(13) . 2_656 ?
O00C Zn04 O00R 90.1(2) . 2_656 ?
O00G Zn04 Zn02 85.55(13) . 2_656 ?
O00G Zn04 O00C 86.3(2) . . ?
O00G Zn04 O00R 162.28(19) . 2_656 ?
O00R Zn04 Zn02 76.74(13) 2_656 2_656 ?
O00W Zn04 Zn02 80.68(13) 2_556 2_656 ?
O00W Zn04 O00C 160.81(18) 2_556 . ?
O00W Zn04 O00G 90.1(3) 2_556 . ?
O00W Zn04 O00R 87.5(3) 2_556 2_656 ?
N00U Zn04 Zn02 172.97(18) . 2_656 ?
N00U Zn04 O00C 100.2(2) . . ?
N00U Zn04 O00G 101.5(2) . . ?
N00U Zn04 O00R 96.2(2) . 2_656 ?
N00U Zn04 O00W 99.0(2) . 2_556 ?
C02T S005 C030 88.0(3) 3_776 . ?
C02G S006 C02Z 87.6(3) . . ?
C03A S007 C02X 87.5(3) . . ?
N03B S008 C03H 87.5(4) 3_766 . ?
C019 O00A Zn03 123.2(4) . . ?
C01Y O00B C02H 115.3(5) . . ?
C01L O00C Zn04 126.9(4) . . ?
C00X O00D Zn02 131.7(5) . 2_656 ?
C019 O00F Zn01 127.7(4) . 2_645 ?
C00X O00G Zn04 120.7(5) . . ?
C02F O00H Zn01 125.6(5) . . ?
C01D O00I Zn02 126.4(4) . 1_455 ?
C01O O00J Zn03 129.2(5) . 2_655 ?
C03G O00K C02B 115.8(5) . . ?
C01K O00L Zn03 127.0(5) . 1_655 ?
C02F O00N Zn03 125.2(5) . 2_655 ?
C01I O00O Zn02 123.8(5) . . ?
C01K O00P Zn01 124.8(4) . 2_745 ?
C01L O00Q Zn02 126.0(5) . 2_656 ?
C01I O00R Zn04 130.4(4) . 2_646 ?
C02Y O00T C02R 115.9(5) . . ?
C029 O00V C02A 117.0(5) . . ?
C01D O00W Zn04 126.7(5) . 2_546 ?
C01O O009 Zn01 123.6(5) . . ?
C01C N00E Zn02 125.2(4) . . ?
C02N N00E Zn02 114.9(4) . . ?
C02N N00E C01C 119.6(5) . . ?
C03I N00M Zn03 118.8(5) . . ?
C018 N00M Zn03 121.8(4) . . ?
C018 N00M C03I 119.3(5) . . ?
C01E N00S Zn01 124.5(4) . . ?
C02D N00S Zn01 116.2(4) . . ?
C02D N00S C01E 119.1(5) . . ?
C02L N00U Zn04 122.4(4) . . ?
C02L N00U C02O 119.2(5) . . ?
C02O N00U Zn04 118.2(4) . . ?
C02Z N02S C03A 107.5(6) . . ?
N03B N03B S008 108.8(7) 3_766 3_766 ?
C02V N03B S008 133.5(6) . 3_766 ?
C02V N03B N03B 117.0(9) . 3_766 ?
C02X N012 C02G 106.6(6) . . ?
C030 N016 C02T 106.8(5) . . ?
O00D C00X C015 117.9(6) . . ?
O00G C00X O00D 124.3(6) . . ?
O00G C00X C015 117.8(6) . . ?
C01N C00Y C02F 121.8(6) . . ?
C01U C00Y C01N 118.0(7) . . ?
C01U C00Y C02F 120.2(6) . . ?
C01X C01A H01A 119.7 . . ?
C01X C01A C02K 120.6(6) . . ?
C02K C01A H01A 119.7 . . ?
C013 C01B H01B 119.9 . . ?
C028 C01B H01B 119.9 . . ?
C028 C01B C013 120.2(6) . . ?
N00E C01C H01C 119.3 . . ?
N00E C01C C02Q 121.5(6) . . ?
C02Q C01C H01C 119.3 . . ?
O00I C01D O00W 124.5(7) . . ?
O00I C01D C01S 118.2(6) . . ?
O00W C01D C01S 117.2(6) . . ?
N00S C01E H01E 118.5 . . ?
N00S C01E C038 123.0(6) . . ?
C038 C01E H01E 118.5 . . ?
C01N C01F H01F 120.9 . . ?
C029 C01F H01F 120.9 . . ?
C029 C01F C01N 118.2(6) . . ?
C01S C01G H01G 119.9 . . ?
C032 C01G H01G 119.9 . . ?
C032 C01G C01S 120.3(7) . . ?
C020 C01H C01L 120.3(6) . . ?
C026 C01H C01L 119.8(6) . . ?
C026 C01H C020 119.7(6) . . ?
O00O C01I C010 116.7(6) . . ?
O00R C01I O00O 124.4(7) . . ?
O00R C01I C010 118.9(6) . . ?
C01Y C01J H01J 120.8 . . ?
C022 C01J H01J 120.8 . . ?
C022 C01J C01Y 118.3(7) . . ?
O00L C01K O00P 123.8(7) . . ?
O00L C01K C011 118.6(6) . . ?
O00P C01K C011 117.5(6) . . ?
O00C C01L O00Q 125.8(6) . . ?
O00C C01L C01H 118.0(6) . . ?
O00Q C01L C01H 116.2(6) . . ?
C01W C01M H01M 119.3 . . ?
C01W C01M C013 121.5(6) . . ?
C013 C01M H01M 119.3 . . ?
C00Y C01N C01F 121.7(6) . . ?
C00Y C01N H01N 119.2 . . ?
C01F C01N H01N 119.2 . . ?
O00J C01O O009 124.4(7) . . ?
O00J C01O C01X 118.7(6) . . ?
O009 C01O C01X 116.9(6) . . ?
C01R C01P H01P 120.3 . . ?
C03G C01P H01P 120.3 . . ?
C03G C01P C01R 119.4(6) . . ?
C01P C01R H01R 120.0 . . ?
C01S C01R C01P 120.0(6) . . ?
C01S C01R H01R 120.0 . . ?
C01G C01S C01D 122.1(6) . . ?
C01G C01S C01R 119.1(7) . . ?
C01R C01S C01D 118.7(6) . . ?
C010 C01T H01T 119.0 . . ?
C033 C01T H01T 119.0 . . ?
C033 C01T C010 121.9(7) . . ?
C00Y C01U H01U 119.1 . . ?
C025 C01U C00Y 121.9(6) . . ?
C025 C01U H01U 119.1 . . ?
C010 C01V H01V 119.0 . . ?
C037 C01V H01V 119.0 . . ?
C037 C01V C010 122.1(7) . . ?
C01M C01W H01W 120.5 . . ?
C01M C01W C02A 119.0(6) . . ?
C02A C01W H01W 120.5 . . ?
C01A C01X C01O 120.5(6) . . ?
C01A C01X C01Z 118.9(6) . . ?
C01Z C01X C01O 120.6(6) . . ?
O00B C01Y C01J 122.0(6) . . ?
C031 C01Y O00B 117.5(7) . . ?
C031 C01Y C01J 120.5(7) . . ?
C01X C01Z H01Z 119.2 . . ?
C01X C01Z C021 121.5(6) . . ?
C021 C01Z H01Z 119.2 . . ?
O00V C02A C01W 118.6(6) . . ?
C028 C02A O00V 121.5(6) . . ?
C028 C02A C01W 119.9(6) . . ?
O00K C02B C02E 122.4(6) . . ?
C024 C02B O00K 116.4(6) . . ?
C024 C02B C02E 121.2(6) . . ?
C011 C02C H02C 119.3 . . ?
C011 C02C C031 121.5(6) . . ?
C031 C02C H02C 119.3 . . ?
N00S C02D H02D 119.0 . . ?
N00S C02D C02P 122.0(6) . . ?
C02P C02D H02D 119.0 . . ?
C02B C02E H02E 120.5 . . ?
C014 C02E C02B 119.1(6) . . ?
C014 C02E H02E 120.5 . . ?
O00H C02F C00Y 115.6(6) . . ?
O00N C02F O00H 125.3(7) . . ?
O00N C02F C00Y 119.1(6) . . ?
N012 C02G S006 131.1(5) . . ?
C03A C02G S006 109.6(5) . . ?
C03A C02G N012 119.2(6) . . ?
O00B C02H C021 117.3(7) . . ?
C02K C02H O00B 121.0(6) . . ?
C02K C02H C021 121.7(7) . . ?
C02P C02I C03H 117.8(7) . . ?
C02P C02I C038 120.9(6) . . ?
C038 C02I C03H 121.2(7) . . ?
C02U C02J H02J 120.6 . . ?
C018 C02J H02J 120.6 . . ?
C018 C02J C02U 118.7(6) . . ?
C01A C02K H02K 120.5 . . ?
C02H C02K C01A 119.1(6) . . ?
C02H C02K H02K 120.5 . . ?
N00U C02L H02L 119.2 . . ?
N00U C02L C036 121.6(6) . . ?
C036 C02L H02L 119.2 . . ?
C02O C02M H02M 119.5 . . ?
C02O C02M C035 121.0(6) . . ?
C035 C02M H02M 119.5 . . ?
N00E C02N H02N 119.0 . . ?
N00E C02N C027 121.9(6) . . ?
C027 C02N H02N 119.0 . . ?
N00U C02O C02M 121.2(6) . . ?
N00U C02O H02O 119.4 . . ?
C02M C02O H02O 119.4 . . ?
C02D C02P H02P 120.9 . . ?
C02I C02P C02D 118.2(7) . . ?
C02I C02P H02P 120.9 . . ?
C01C C02Q H02Q 120.7 . . ?
C023 C02Q C01C 118.6(6) . . ?
C023 C02Q H02Q 120.7 . . ?
C02W C02R O00T 118.4(7) . . ?
C02W C02R C034 121.7(7) . . ?
C034 C02R O00T 120.0(7) . . ?
N016 C02T S005 131.5(5) . 3_776 ?
C02T C02T S005 109.2(5) 3_776 3_776 ?
C02T C02T N016 119.2(7) 3_776 . ?
C02J C02U C02Z 120.8(6) . . ?
C03T C02U C02J 118.6(6) . . ?
C03T C02U C02Z 120.5(7) . . ?
N03B C02V H02V 125.0 . . ?
C03H C02V N03B 110.0(7) . . ?
C03H C02V H02V 125.0 . . ?
C02R C02W H02W 120.5 . . ?
C02R C02W C020 119.0(7) . . ?
C020 C02W H02W 120.5 . . ?
N012 C02X S007 117.4(4) . . ?
N012 C02X C035 121.6(6) . . ?
C035 C02X S007 120.8(5) . . ?
O00T C02Y C033 116.5(6) . . ?
O00T C02Y C037 123.5(6) . . ?
C037 C02Y C033 119.9(7) . . ?
N02S C02Z S006 116.6(5) . . ?
N02S C02Z C02U 122.6(7) . . ?
C02U C02Z S006 120.6(5) . . ?
N02S C03A S007 132.2(6) . . ?
C02G C03A S007 109.2(5) . . ?
C02G C03A N02S 118.4(7) . . ?
O00K C03G C01P 119.9(7) . . ?
C032 C03G O00K 119.5(7) . . ?
C032 C03G C01P 120.6(7) . . ?
C02I C03H S008 121.1(6) . . ?
C02V C03H S008 116.1(6) . . ?
C02V C03H C02I 122.7(8) . . ?
N00M C03I H03I 118.9 . . ?
N00M C03I C03T 122.1(7) . . ?
C03T C03I H03I 118.9 . . ?
C02U C03T H03T 120.3 . . ?
C03I C03T C02U 119.4(7) . . ?
C03I C03T H03T 120.3 . . ?
C01T C010 C01I 122.1(6) . . ?
C01T C010 C01V 118.2(7) . . ?
C01V C010 C01I 119.7(6) . . ?
C02C C011 C01K 122.8(6) . . ?
C02C C011 C022 117.3(7) . . ?
C022 C011 C01K 119.9(6) . . ?
C01B C013 C01M 118.9(6) . . ?
C01B C013 C019 120.7(5) . . ?
C01M C013 C019 120.4(6) . . ?
C02E C014 H014 119.8 . . ?
C015 C014 C02E 120.4(6) . . ?
C015 C014 H014 119.8 . . ?
C014 C015 C00X 119.7(6) . . ?
C014 C015 C017 119.4(6) . . ?
C017 C015 C00X 120.9(6) . . ?
C015 C017 H017 119.7 . . ?
C024 C017 C015 120.5(6) . . ?
C024 C017 H017 119.7 . . ?
N00M C018 C02J 121.9(6) . . ?
N00M C018 H018 119.0 . . ?
C02J C018 H018 119.0 . . ?
O00A C019 C013 117.3(6) . . ?
O00F C019 O00A 125.2(6) . . ?
O00F C019 C013 117.5(5) . . ?
C01H C020 C02W 119.9(6) . . ?
C01H C020 H020 120.1 . . ?
C02W C020 H020 120.1 . . ?
C01Z C021 H021 121.0 . . ?
C02H C021 C01Z 117.9(7) . . ?
C02H C021 H021 121.0 . . ?
C01J C022 C011 122.5(7) . . ?
C01J C022 H022 118.7 . . ?
C011 C022 H022 118.7 . . ?
C02Q C023 C027 120.1(5) . . ?
C02Q C023 C030 122.5(6) . . ?
C027 C023 C030 117.3(6) . . ?
C02B C024 C017 119.4(6) . . ?
C02B C024 H024 120.3 . . ?
C017 C024 H024 120.3 . . ?
C01U C025 H025 120.7 . . ?
C01U C025 C029 118.6(7) . . ?
C029 C025 H025 120.7 . . ?
C01H C026 H026 120.1 . . ?
C034 C026 C01H 119.9(6) . . ?
C034 C026 H026 120.1 . . ?
C02N C027 C023 118.3(6) . . ?
C02N C027 H027 120.9 . . ?
C023 C027 H027 120.9 . . ?
C01B C028 C02A 120.2(7) . . ?
C01B C028 H028 119.9 . . ?
C02A C028 H028 119.9 . . ?
O00V C029 C01F 116.0(6) . . ?
O00V C029 C025 122.5(6) . . ?
C01F C029 C025 121.4(7) . . ?
N016 C030 S005 116.8(4) . . ?
N016 C030 C023 121.5(6) . . ?
C023 C030 S005 121.7(5) . . ?
C01Y C031 C02C 119.9(7) . . ?
C01Y C031 H031 120.1 . . ?
C02C C031 H031 120.1 . . ?
C01G C032 H032 119.8 . . ?
C03G C032 C01G 120.4(7) . . ?
C03G C032 H032 119.8 . . ?
C01T C033 C02Y 119.4(6) . . ?
C01T C033 H033 120.3 . . ?
C02Y C033 H033 120.3 . . ?
C02R C034 H034 120.2 . . ?
C026 C034 C02R 119.7(7) . . ?
C026 C034 H034 120.2 . . ?
C02M C035 C02X 119.5(6) . . ?
C036 C035 C02M 116.8(5) . . ?
C036 C035 C02X 123.5(6) . . ?
C02L C036 H036 119.9 . . ?
C035 C036 C02L 120.2(6) . . ?
C035 C036 H036 119.9 . . ?
C01V C037 C02Y 118.3(7) . . ?
C01V C037 H037 120.8 . . ?
C02Y C037 H037 120.8 . . ?
C01E C038 H038 121.7 . . ?
C02I C038 C01E 116.7(7) . . ?
C02I C038 H038 121.7 . . ?
C03F N01Q C03L 123.0(10) . . ?
C03F N01Q C03N 118.7(9) . . ?
C03L N01Q C03N 118.4(10) . . ?
O00Z C03F N01Q 127.4(9) . . ?
O00Z C03F H03F 116.3 . . ?
N01Q C03F H03F 116.3 . . ?
N01Q C03L H03A 110.2 . . ?
N01Q C03L H03B 109.2 . . ?
N01Q C03L H03C 109.6 . . ?
H03A C03L H03B 109.4 . . ?
H03A C03L H03C 109.5 . . ?
H03B C03L H03C 108.8 . . ?
N01Q C03N H03D 109.7 . . ?
N01Q C03N H03E 109.2 . . ?
N01Q C03N H03G 108.5 . . ?
H03D C03N H03E 110.5 . . ?
H03D C03N H03G 109.7 . . ?
H03E C03N H03G 109.2 . . ?
O1 C1 H1 117.2 . . ?
O1 C1 N1 125.7 . . ?
N1 C1 H1 117.2 . . ?
C1 N1 C3 121.7 . . ?
C1 N1 C4 110.6(14) . . ?
C3 N1 C4 124.9(13) . . ?
N1 C3 H3A 92.0 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 H3C 97.0 . . ?
H3A C3 H3B 121.9 . . ?
H3A C3 H3C 104.0 . . ?
H3B C3 H3C 124.3 . . ?
N1 C4 H4A 121.2 . . ?
N1 C4 H4B 104.6 . . ?
N1 C4 H4C 110.4 . . ?
H4A C4 H4B 102.7 . . ?
H4A C4 H4C 111.8 . . ?
H4B C4 H4C 104.2 . . ?
O2 C7 H7 117.1 . . ?
O2 C7 N2 125.7 . . ?
N2 C7 H7 117.1 . . ?
C7 N2 C8 121.7 . . ?
C7 N2 C9 118.2(11) . . ?
C9 N2 C8 120.1(11) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 110.0 . . ?
N2 C8 H8C 107.6 . . ?
H8A C8 H8B 112.0 . . ?
H8A C8 H8C 107.2 . . ?
H8B C8 H8C 111.2 . . ?
N2 C9 H9A 114.4 . . ?
N2 C9 H9B 106.8 . . ?
N2 C9 H9C 108.9 . . ?
H9A C9 H9B 110.7 . . ?
H9A C9 H9C 111.4 . . ?
H9B C9 H9C 104.0 . . ?
C2 N4 C5 123.2(12) . . ?
C2 N4 C6 112.4(13) . . ?
C2 N4 C6A 103.5(18) . . ?
C5 N4 C6 115.7(13) . . ?
C5 N4 C6A 108.1(18) . . ?
O3 C2 N4 128.3(15) . . ?
O3 C2 H2 115.9 . . ?
N4 C2 H2 115.9 . . ?
N4 C5 H5AA 114.5 . . ?
N4 C5 H5AB 113.3 . . ?
N4 C5 H5AC 101.8 . . ?
N4 C5 H5BD 100.0 . . ?
N4 C5 H5BE 116.4 . . ?
N4 C5 H5BF 113.4 . . ?
H5AA C5 H5AB 108.4 . . ?
H5AA C5 H5AC 112.7 . . ?
H5AB C5 H5AC 105.8 . . ?
H5BD C5 H5BE 105.0 . . ?
H5BD C5 H5BF 109.7 . . ?
H5BE C5 H5BF 111.2 . . ?
N4 C6 H6A 90.2 . . ?
N4 C6 H6B 112.7 . . ?
N4 C6 H6C 102.1 . . ?
H6A C6 H6B 109.7 . . ?
H6A C6 H6C 106.1 . . ?
H6B C6 H6C 129.0 . . ?
N4 C6A H6AA 108.1 . . ?
N4 C6A H6AB 99.4 . . ?
N4 C6A H6AC 107.3 . . ?
H6AA C6A H6AB 112.1 . . ?
H6AA C6A H6AC 115.5 . . ?
H6AB C6A H6AC 112.9 . . ?
O4 C10 H10 117.1 . . ?
O4 C10 N3 125.8 . . ?
N3 C10 H10 117.1 . . ?
C10 N3 C11 121.8 . . ?
C10 N3 C12 118(2) . . ?
C12 N3 C11 119(2) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 112.3 . . ?
N3 C11 H11C 111.3 . . ?
H11A C11 H11B 106.9 . . ?
H11A C11 H11C 109.6 . . ?
H11B C11 H11C 107.0 . . ?
N3 C12 H12A 112.9 . . ?
N3 C12 H12B 116.5 . . ?
N3 C12 H12C 110.1 . . ?
H12A C12 H12B 111.4 . . ?
H12A C12 H12C 102.4 . . ?
H12B C12 H12C 102.1 . . ?
O5 C13 H13 117.1 . . ?
O5 C13 N5 125.7 . . ?
N5 C13 H13 117.1 . . ?
C13 N5 C14 121.8 . . ?
C13 N5 C15 98(2) . . ?
C15 N5 C14 140(2) . . ?
N5 C14 H14A 107.2 . . ?
N5 C14 H14B 100.4 . . ?
N5 C14 H14C 103.9 . . ?
H14A C14 H14B 115.1 . . ?
H14A C14 H14C 114.6 . . ?
H14B C14 H14C 113.7 . . ?
N5 C15 H15A 102.2 . . ?
N5 C15 H15B 141.7 . . ?
N5 C15 H15C 93.0 . . ?
H15A C15 H15B 113.4 . . ?
H15A C15 H15C 83.2 . . ?
H15B C15 H15C 104.4 . . ?
O6 C16 H16 117.2 . . ?
O6 C16 N6 125.6 . . ?
N6 C16 H16 117.2 . . ?
C16 N6 C17 121.7 . . ?
C18 N6 C16 116.1(15) . . ?
C18 N6 C17 122.2(15) . . ?
N6 C17 H17A 115.7 . . ?
N6 C17 H17B 105.7 . . ?
N6 C17 H17C 108.0 . . ?
H17A C17 H17B 113.3 . . ?
H17A C17 H17C 114.6 . . ?
H17B C17 H17C 97.7 . . ?
N6 C18 H18A 116.6 . . ?
N6 C18 H18B 120.3 . . ?
N6 C18 H18C 125.8 . . ?
H18A C18 H18B 90.9 . . ?
H18A C18 H18C 95.7 . . ?
H18B C18 H18C 99.9 . . ?

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
Zn01 O00F C019 O00A -16.9(11) 2_645 . . . ?
Zn01 O00F C019 C013 165.9(5) 2_645 . . . ?
Zn01 O00H C02F O00N -15.9(11) . . . . ?
Zn01 O00H C02F C00Y 163.5(5) . . . . ?
Zn01 O00P C01K O00L -18.0(10) 2_745 . . . ?
Zn01 O00P C01K C011 160.5(5) 2_745 . . . ?
Zn01 O009 C01O O00J -8.0(11) . . . . ?
Zn01 O009 C01O C01X 171.5(5) . . . . ?
Zn01 N00S C01E C038 175.8(7) . . . . ?
Zn01 N00S C02D C02P -173.6(8) . . . . ?
Zn02 O00D C00X O00G -19.4(11) 2_656 . . . ?
Zn02 O00D C00X C015 160.7(5) 2_656 . . . ?
Zn02 O00I C01D O00W -13.7(10) 1_455 . . . ?
Zn02 O00I C01D C01S 168.3(4) 1_455 . . . ?
Zn02 O00O C01I O00R -7.7(11) . . . . ?
Zn02 O00O C01I C010 170.3(5) . . . . ?
Zn02 O00Q C01L O00C -3.6(12) 2_656 . . . ?
Zn02 O00Q C01L C01H 174.7(5) 2_656 . . . ?
Zn02 N00E C01C C02Q 171.7(5) . . . . ?
Zn02 N00E C02N C027 -171.9(6) . . . . ?
Zn03 O00A C019 O00F 1.8(10) . . . . ?
Zn03 O00A C019 C013 179.0(4) . . . . ?
Zn03 O00J C01O O009 -4.9(12) 2_655 . . . ?
Zn03 O00J C01O C01X 175.6(5) 2_655 . . . ?
Zn03 O00L C01K O00P 1.5(11) 1_655 . . . ?
Zn03 O00L C01K C011 -177.0(4) 1_655 . . . ?
Zn03 O00N C02F O00H 2.5(11) 2_655 . . . ?
Zn03 O00N C02F C00Y -176.8(5) 2_655 . . . ?
Zn03 N00M C03I C03T 174.2(11) . . . . ?
Zn03 N00M C018 C02J -173.7(5) . . . . ?
Zn04 O00C C01L O00Q -3.9(11) . . . . ?
Zn04 O00C C01L C01H 177.8(5) . . . . ?
Zn04 O00G C00X O00D 7.8(10) . . . . ?
Zn04 O00G C00X C015 -172.3(5) . . . . ?
Zn04 O00R C01I O00O -0.2(12) 2_646 . . . ?
Zn04 O00R C01I C010 -178.1(5) 2_646 . . . ?
Zn04 O00W C01D O00I 4.6(11) 2_546 . . . ?
Zn04 O00W C01D C01S -177.4(5) 2_546 . . . ?
Zn04 N00U C02L C036 -174.5(6) . . . . ?
Zn04 N00U C02O C02M 175.4(7) . . . . ?
S006 C02G C03A S007 -178.0(6) . . . . ?
S006 C02G C03A N02S 6.0(15) . . . . ?
S007 C02X C035 C02M 172.0(7) . . . . ?
S007 C02X C035 C036 -3.0(13) . . . . ?
S008 N03B C02V C03H 176.6(13) 3_766 . . . ?
O00B C01Y C031 C02C 180.0(7) . . . . ?
O00B C02H C02K C01A 175.8(7) . . . . ?
O00B C02H C021 C01Z -177.4(7) . . . . ?
O00D C00X C015 C014 176.3(7) . . . . ?
O00D C00X C015 C017 -6.5(10) . . . . ?
O00G C00X C015 C014 -3.7(10) . . . . ?
O00G C00X C015 C017 173.6(6) . . . . ?
O00I C01D C01S C01G -173.7(7) . . . . ?
O00I C01D C01S C01R 2.3(10) . . . . ?
O00J C01O C01X C01A 177.7(7) . . . . ?
O00J C01O C01X C01Z -0.6(11) . . . . ?
O00K C02B C02E C014 -179.4(7) . . . . ?
O00K C02B C024 C017 179.5(6) . . . . ?
O00K C03G C032 C01G -176.4(8) . . . . ?
O00L C01K C011 C02C 177.2(7) . . . . ?
O00L C01K C011 C022 -2.4(10) . . . . ?
O00O C01I C010 C01T -177.0(7) . . . . ?
O00O C01I C010 C01V 1.2(11) . . . . ?
O00P C01K C011 C02C -1.4(10) . . . . ?
O00P C01K C011 C022 179.0(7) . . . . ?
O00R C01I C010 C01T 1.1(11) . . . . ?
O00R C01I C010 C01V 179.3(7) . . . . ?
O00T C02R C02W C020 178.4(7) . . . . ?
O00T C02R C034 C026 -175.8(7) . . . . ?
O00T C02Y C033 C01T 179.0(7) . . . . ?
O00T C02Y C037 C01V -179.6(8) . . . . ?
O00V C02A C028 C01B -177.1(7) . . . . ?
O00W C01D C01S C01G 8.2(11) . . . . ?
O00W C01D C01S C01R -175.8(7) . . . . ?
O009 C01O C01X C01A -1.8(10) . . . . ?
O009 C01O C01X C01Z 179.8(7) . . . . ?
N00E C01C C02Q C023 -0.1(11) . . . . ?
N00E C02N C027 C023 -0.9(12) . . . . ?
N00M C03I C03T C02U 1(2) . . . . ?
N00S C01E C038 C02I -1.8(15) . . . . ?
N00S C02D C02P C02I -3.2(15) . . . . ?
N00U C02L C036 C035 -1.0(13) . . . . ?
N03B S008 C03H C02I 177.5(11) 3_766 . . . ?
N03B S008 C03H C02V -1.2(12) 3_766 . . . ?
N03B N03B C02V C03H 8(2) 3_766 . . . ?
N03B C02V C03H S008 -3.2(16) . . . . ?
N03B C02V C03H C02I 178.1(12) . . . . ?
N012 C02G C03A S007 -2.4(14) . . . . ?
N012 C02G C03A N02S -178.4(11) . . . . ?
N012 C02X C035 C02M -13.5(14) . . . . ?
N012 C02X C035 C036 171.5(9) . . . . ?
C00X C015 C017 C024 -177.2(6) . . . . ?
C00Y C01U C025 C029 -3.9(12) . . . . ?
C01A C01X C01Z C021 -6.1(12) . . . . ?
C01B C013 C019 O00A -10.3(10) . . . . ?
C01B C013 C019 O00F 167.2(7) . . . . ?
C01C N00E C02N C027 1.5(11) . . . . ?
C01C C02Q C023 C027 0.8(11) . . . . ?
C01C C02Q C023 C030 -176.5(7) . . . . ?
C01E N00S C02D C02P 3.1(13) . . . . ?
C01H C026 C034 C02R -3.7(11) . . . . ?
C01J C01Y C031 C02C 1.1(12) . . . . ?
C01K C011 C022 C01J -178.8(7) . . . . ?
C01L C01H C020 C02W -172.4(7) . . . . ?
C01L C01H C026 C034 175.0(7) . . . . ?
C01M C01W C02A O00V 178.6(7) . . . . ?
C01M C01W C02A C028 -3.5(11) . . . . ?
C01M C013 C019 O00A 171.1(7) . . . . ?
C01M C013 C019 O00F -11.4(10) . . . . ?
C01N C00Y C01U C025 0.5(11) . . . . ?
C01N C00Y C02F O00H 175.1(7) . . . . ?
C01N C00Y C02F O00N -5.5(10) . . . . ?
C01N C01F C029 O00V -179.3(6) . . . . ?
C01N C01F C029 C025 -2.4(11) . . . . ?
C01O C01X C01Z C021 172.3(7) . . . . ?
C01P C01R C01S C01D -174.0(6) . . . . ?
C01P C01R C01S C01G 2.2(11) . . . . ?
C01P C03G C032 C01G 4.0(14) . . . . ?
C01R C01P C03G O00K 176.7(7) . . . . ?
C01R C01P C03G C032 -3.8(12) . . . . ?
C01S C01G C032 C03G -1.1(14) . . . . ?
C01U C00Y C01N C01F 2.1(11) . . . . ?
C01U C00Y C02F O00H -5.2(10) . . . . ?
C01U C00Y C02F O00N 174.2(7) . . . . ?
C01U C025 C029 O00V -178.3(7) . . . . ?
C01U C025 C029 C01F 4.9(12) . . . . ?
C01W C01M C013 C01B 5.6(11) . . . . ?
C01W C01M C013 C019 -175.8(7) . . . . ?
C01W C02A C028 C01B 5.0(11) . . . . ?
C01X C01A C02K C02H 0.3(11) . . . . ?
C01X C01Z C021 C02H 3.0(13) . . . . ?
C01Y O00B C02H C02K -56.7(10) . . . . ?
C01Y O00B C02H C021 122.5(8) . . . . ?
C01Y C01J C022 C011 -0.5(12) . . . . ?
C02A O00V C029 C01F -159.0(6) . . . . ?
C02A O00V C029 C025 24.0(10) . . . . ?
C02B O00K C03G C01P -59.2(10) . . . . ?
C02B O00K C03G C032 121.3(8) . . . . ?
C02B C02E C014 C015 -0.1(11) . . . . ?
C02C C011 C022 C01J 1.6(11) . . . . ?
C02D N00S C01E C038 -0.5(13) . . . . ?
C02E C02B C024 C017 -0.2(11) . . . . ?
C02E C014 C015 C00X 177.2(7) . . . . ?
C02E C014 C015 C017 -0.1(11) . . . . ?
C02F C00Y C01N C01F -178.2(6) . . . . ?
C02F C00Y C01U C025 -179.2(7) . . . . ?
C02G S006 C02Z N02S 1.4(10) . . . . ?
C02G S006 C02Z C02U 176.6(9) . . . . ?
C02G N012 C02X S007 -3.7(10) . . . . ?
C02G N012 C02X C035 -178.4(9) . . . . ?
C02H O00B C01Y C01J -31.7(10) . . . . ?
C02H O00B C01Y C031 149.5(7) . . . . ?
C02J C02U C02Z S006 -18.2(14) . . . . ?
C02J C02U C02Z N02S 156.6(11) . . . . ?
C02J C02U C03T C03I -0.3(19) . . . . ?
C02K C01A C01X C01O -174.0(7) . . . . ?
C02K C01A C01X C01Z 4.3(11) . . . . ?
C02K C02H C021 C01Z 1.8(13) . . . . ?
C02L N00U C02O C02M 1.2(13) . . . . ?
C02M C035 C036 C02L 1.7(13) . . . . ?
C02N N00E C01C C02Q -1.0(11) . . . . ?
C02O N00U C02L C036 -0.5(12) . . . . ?
C02O C02M C035 C02X -176.3(9) . . . . ?
C02O C02M C035 C036 -1.0(14) . . . . ?
C02P C02I C03H S008 178.3(9) . . . . ?
C02P C02I C03H C02V -3.1(19) . . . . ?
C02P C02I C038 C01E 1.6(16) . . . . ?
C02Q C023 C027 C02N -0.3(12) . . . . ?
C02Q C023 C030 S005 6.9(11) . . . . ?
C02Q C023 C030 N016 -174.7(7) . . . . ?
C02R O00T C02Y C033 -169.5(7) . . . . ?
C02R O00T C02Y C037 13.7(12) . . . . ?
C02R C02W C020 C01H -1.3(12) . . . . ?
C02T S005 C030 N016 0.7(7) 3_776 . . . ?
C02T S005 C030 C023 179.2(7) 3_776 . . . ?
C02T N016 C030 S005 -0.7(8) . . . . ?
C02T N016 C030 C023 -179.2(7) . . . . ?
C02U C02J C018 N00M -1.7(12) . . . . ?
C02W C02R C034 C026 5.0(12) . . . . ?
C02X S007 C03A N02S 175.3(15) . . . . ?
C02X S007 C03A C02G 0.1(10) . . . . ?
C02X N012 C02G S006 178.5(8) . . . . ?
C02X N012 C02G C03A 3.9(13) . . . . ?
C02X C035 C036 C02L 176.8(8) . . . . ?
C02Y O00T C02R C02W -115.2(8) . . . . ?
C02Y O00T C02R C034 65.6(10) . . . . ?
C02Z S006 C02G N012 -178.8(10) . . . . ?
C02Z S006 C02G C03A -3.9(9) . . . . ?
C02Z N02S C03A S007 -179.8(11) . . . . ?
C02Z N02S C03A C02G -4.9(18) . . . . ?
C02Z C02U C03T C03I -176.7(12) . . . . ?
C03A S007 C02X N012 2.3(9) . . . . ?
C03A S007 C02X C035 177.0(9) . . . . ?
C03A N02S C02Z S006 1.5(15) . . . . ?
C03A N02S C02Z C02U -173.6(11) . . . . ?
C03G O00K C02B C02E -23.4(10) . . . . ?
C03G O00K C02B C024 157.0(7) . . . . ?
C03G C01P C01R C01S 0.7(11) . . . . ?
C03H C02I C02P C02D -178.1(10) . . . . ?
C03H C02I C038 C01E -179.6(10) . . . . ?
C03I N00M C018 C02J 2.4(12) . . . . ?
C03T C02U C02Z S006 158.0(10) . . . . ?
C03T C02U C02Z N02S -27.1(18) . . . . ?
C010 C01T C033 C02Y 2.0(13) . . . . ?
C010 C01V C037 C02Y -1.2(14) . . . . ?
C011 C02C C031 C01Y 0.1(12) . . . . ?
C013 C01B C028 C02A -1.3(11) . . . . ?
C013 C01M C01W C02A -1.9(12) . . . . ?
C014 C015 C017 C024 0.1(11) . . . . ?
C015 C017 C024 C02B 0.0(11) . . . . ?
C018 N00M C03I C03T -2.0(18) . . . . ?
C018 C02J C02U C02Z 177.0(8) . . . . ?
C018 C02J C02U C03T 0.6(14) . . . . ?
C020 C01H C01L O00C 164.2(7) . . . . ?
C020 C01H C01L O00Q -14.3(10) . . . . ?
C020 C01H C026 C034 0.0(11) . . . . ?
C021 C02H C02K C01A -3.5(12) . . . . ?
C022 C01J C01Y O00B -179.7(7) . . . . ?
C022 C01J C01Y C031 -0.9(12) . . . . ?
C024 C02B C02E C014 0.2(11) . . . . ?
C026 C01H C01L O00C -10.8(10) . . . . ?
C026 C01H C01L O00Q 170.8(7) . . . . ?
C026 C01H C020 C02W 2.6(11) . . . . ?
C027 C023 C030 S005 -170.4(6) . . . . ?
C027 C023 C030 N016 8.0(11) . . . . ?
C028 C01B C013 C01M -4.0(11) . . . . ?
C028 C01B C013 C019 177.4(7) . . . . ?
C029 O00V C02A C01W -126.8(7) . . . . ?
C029 O00V C02A C028 55.3(10) . . . . ?
C029 C01F C01N C00Y -1.2(11) . . . . ?
C030 N016 C02T S005 -179.4(7) . . . 3_776 ?
C030 N016 C02T C02T 0.3(12) . . . 3_776 ?
C030 C023 C027 C02N 177.1(7) . . . . ?
C031 C02C C011 C01K 179.0(7) . . . . ?
C031 C02C C011 C022 -1.4(11) . . . . ?
C032 C01G C01S C01D 174.1(8) . . . . ?
C032 C01G C01S C01R -2.0(12) . . . . ?
C033 C01T C010 C01I 178.6(7) . . . . ?
C033 C01T C010 C01V 0.3(12) . . . . ?
C033 C02Y C037 C01V 3.6(13) . . . . ?
C034 C02R C02W C020 -2.5(12) . . . . ?
C035 C02M C02O N00U -0.4(14) . . . . ?
C037 C01V C010 C01I -179.0(8) . . . . ?
C037 C01V C010 C01T -0.7(13) . . . . ?
C037 C02Y C033 C01T -4.0(12) . . . . ?
C038 C02I C02P C02D 0.8(17) . . . . ?
C038 C02I C03H S008 -0.5(17) . . . . ?
C038 C02I C03H C02V 178.1(12) . . . . ?
C03L N01Q C03F O00Z 177.7(11) . . . . ?
C03N N01Q C03F O00Z -2.5(16) . . . . ?
O1 C1 N1 C3 180.0 . . . . ?
O1 C1 N1 C4 -18(3) . . . . ?
O2 C7 N2 C8 179.9 . . . . ?
O2 C7 N2 C9 1(4) . . . . ?
C5 N4 C2 O3 -173.5(15) . . . . ?
C6 N4 C2 O3 -28(2) . . . . ?
C6A N4 C2 O3 64(3) . . . . ?
O4 C10 N3 C11 -180.0 . . . . ?
O4 C10 N3 C12 -10(5) . . . . ?
O5 C13 N5 C14 -180.0 . . . . ?
O5 C13 N5 C15 -1(3) . . . . ?
O6 C16 N6 C17 180.0 . . . . ?
O6 C16 N6 C18 -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.641
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4974(12) 8487 54924 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5026(12) 8523 54924 nmt -1.0001 -0.0000 -0.0002 -0.0000 -1.0000 0.0000
0.2455 -0.0002 1.0000

_twin_special_details            
;
Component 2 rotated by -179.9976° 
around [-0.00 0.00 1.00] (reciprocal) or [0.12 -0.00 0.99] (direct)
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive
