# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mo_1108_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2168851'
loop_
_audit_author_name
_audit_author_address
'Xusheng Zhang'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2.98(Cl4.03 Zn), 0.5(C9 H14 N3), 0.5(C9 H14.86 N3), 1.5(C9 H15 N3), 0.5(C9.03 H13.12 N3)'
_chemical_formula_sum            'C27.01 H43.49 Cl12.01 N9 Zn2.96'
_chemical_formula_weight         1113.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.350(2)
_cell_length_b                   20.076(4)
_cell_length_c                   20.679(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.748(7)
_cell_angle_gamma                90
_cell_volume                     4294.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.3297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lumpy
_exptl_crystal_F_000             2246
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60098
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                11345
_reflns_number_total             14944
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14944
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+3.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H) groups,
  All N(H,H) groups, All N(H,H,H,H) groups
3. Rigid bond restraints
 C8, C6AA, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C6AA, N2AA, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C8 \\sim C6AA \\sim C7: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C4) = Uanis(C0)
Uanis(Zn2) = Uanis(Zn04)
Uanis(Zn06) = Uanis(Zn1)
Uanis(Zn0A) = Uanis(Zn05)
Uanis(Cl0S) = Uanis(Cl1A)
Uanis(Cl3) = Uanis(Cl0T)
Uanis(Cl0F) = Uanis(Cl2)
Uanis(Cl0Q) = Uanis(Cl2A)
Uanis(C5AA) = Uanis(C9)
Uanis(C6AA) = Uanis(C8)
Uanis(C8) = Uanis(C7) = Uanis(C6AA)
Uanis(C015) = Uanis(C01U) = Uanis(N010) = Uanis(C00X) = Uanis(C027) =
Uanis(C02J)
Uanis(C10) = Uanis(C1)
Uanis(C2A) = Uanis(C2B)
5. Others
 1*[Sof(Cl0O)]+1*[Sof(Cl1)]=1 with esd of 0.01
 1*[Sof(Zn2)]+1*[Sof(Zn04)]=1 with esd of 0.01
 1*[Sof(Zn2)]+1*[Sof(Zn04)]=1 with esd of 0.01
 1*[Sof(Zn1)]+1*[Sof(Zn06)]=1 with esd of 0.01
 1*[Sof(Zn06)]+1*[Sof(Zn1)]=1 with esd of 0.01
 1*[Sof(Zn06)]+1*[Sof(Zn1)]=1 with esd of 0.01
 1*[Sof(Zn0A)]+1*[Sof(Zn05)]=1 with esd of 0.01
 1*[Sof(Cl1A)]+1*[Sof(Cl0S)]=1 with esd of 0.01
 1*[Sof(Cl3)]+1*[Sof(Cl0T)]=1 with esd of 0.01
 1*[Sof(Cl0F)]+1*[Sof(Cl2)]=1 with esd of 0.01
 1*[Sof(Cl2A)]+1*[Sof(Cl0Q)]=1 with esd of 0.01
 1*[Sof(H4AB)+Sof(C9)+Sof(H9A)+Sof(H9B)]+1*[Sof(C5AA)+Sof(H5AA)+Sof(H5AB)+
 Sof(H4AA)]=1 with esd of 0.01
 1*[Sof(H1BC)+Sof(H1BD)+Sof(C6AA)+Sof(H6AA)+Sof(H6AB)+Sof(H7B)]+1*[Sof(H1AA)+
 Sof(H1AB)+Sof(H7A)+Sof(C8)+Sof(H8A)+Sof(H8B)]=1 with esd of 0.01
 1*[Sof(H1AA)+Sof(H1AB)+Sof(H7A)+Sof(C8)+Sof(H8A)+Sof(H8B)]+1*[Sof(H1BC)+
 Sof(H1BD)+Sof(C6AA)+Sof(H6AA)+Sof(H6AB)+Sof(H7B)]=1 with esd of 0.01
 Sof(C0)=Sof(H0A)=Sof(H0B)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
 Sof(H4AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(18)
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H4AA)=FVAR(19)
 Sof(H1BC)=Sof(H1BD)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(H7B)=FVAR(20)
 Sof(H1AA)=Sof(H1AB)=Sof(H7A)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(21)
 Sof(H02I)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(22)
 Sof(H00A)=Sof(H00B)=Sof(H02A)=Sof(H02B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(22)
 Sof(H00C)=Sof(H00D)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(23)
 Sof(C2A)=Sof(H2AB)=Sof(H2AC)=FVAR(23)
6.a Riding coordinates:
 N00V(H00V)
6.b Secondary CH2 refined with riding coordinates:
 N00W(H00C,H00D), N00W(H00A,H00B), N00Y(H00E,H00F), C011(H01J,H01L), C014(H01P,
 H01Q), C01D(H01M,H01N), C01G(H01A,H01B), C01L(H01T,H01V), C01M(H01Y,H),
 C01R(H01Z,HA), C01V(H01D,H01E), C01W(H01F,H01G), C01Z(H01H,H01I), C023(H02M,
 H02N), C026(H02U,H02V), N029(H02P,H02Q), C02A(H02F,H02G), C02B(H02W,H02X),
 C02C(H02K,H02L), C0(H0A,H0B), C02I(H02A,H02B), N02L(H02C,H02E), C02N(H02S,
 H02T), C2B(H2BA,H2BB), C4(H4A,H4B), C1(H1A,H1B), N1(H1BC,H1BD), N1(H1AA,H1AB),
 C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C2A(H2AB,H2AC)
6.c Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), N010(H010), C015(H015), C016(H016), C017(H017), C2AA(H2AA),
 C01C(H01C), N01F(H01R), C01K(H01K), C01O(H01O), N30(H30), C01Q(H01W),
 C01S(H01S), N32(H32), C01U(H01U), C01X(H01X), N020(H020), C022(H022),
 C025(H025), C027(H027), C02D(H02D), C02F(H02R), C02H(H02H), C02I(H02I),
 C02J(H02J), C02O(H02O), C3AA(H3AA), C1AA(H1AC), C0AA(H0AA), N0AA(H0AB), C5(H5),
  C4AA(H4AA), C4AA(H4AB), C7(H7B), C7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn02 Zn 0.65899(13) 0.70101(8) 0.71314(8) 0.0357(4) Uani 1 1 d . . . . .
Zn03 Zn 1.05183(17) 0.70601(9) 0.04861(8) 0.0449(5) Uani 1 1 d . . . . .
Zn04 Zn 0.6428(8) 0.4961(2) 0.1177(3) 0.0313(11) Uani 0.69(2) 1 d . . P . .
Zn05 Zn 0.9659(10) 0.4967(9) 0.4534(7) 0.0337(15) Uani 0.416(17) 1 d . . P . .
Zn06 Zn 0.4056(10) 0.7046(6) 0.3847(5) 0.0403(15) Uani 0.547(16) 1 d . . P . .
Cl07 Cl 0.8432(3) 1.08805(18) 0.18710(17) 0.0399(8) Uani 1 1 d . . . . .
Cl08 Cl 0.5212(3) 1.00742(19) 0.20617(16) 0.0390(8) Uani 1 1 d . . . . .
Cl09 Cl 0.8071(3) 0.90641(19) 0.15608(19) 0.0441(8) Uani 1 1 d . . . . .
Cl0A Cl 0.4436(3) 0.68300(19) 0.70244(17) 0.0420(8) Uani 1 1 d . . . . .
Cl0B Cl 0.7819(4) 0.9777(2) 0.32441(18) 0.0555(10) Uani 1 1 d . . . . .
Cl0C Cl 0.8325(3) 0.6901(2) 0.04012(17) 0.0474(9) Uani 1 1 d . . . . .
Cl0D Cl 0.7186(3) 0.6975(2) 0.82099(18) 0.0465(8) Uani 1 1 d . . . . .
Cl0E Cl 0.9223(5) 0.4004(2) 0.4957(2) 0.0656(12) Uani 1 1 d . . . . .
Cl0F Cl 0.5748(16) 0.4072(5) 0.1723(5) 0.043(3) Uani 0.68(4) 1 d . . P . .
Cl0G Cl 0.5910(3) 0.4913(2) 0.01193(17) 0.0529(9) Uani 1 1 d . . . . .
Cl0H Cl 1.2007(4) 0.51508(19) 0.46528(17) 0.0536(10) Uani 1 1 d . . . . .
Cl0I Cl 0.8722(4) 0.5128(2) 0.12930(17) 0.0510(9) Uani 1 1 d . . . . .
Cl0J Cl 0.7256(3) 0.7949(2) 0.6683(2) 0.0507(9) Uani 1 1 d . . . . .
Cl0K Cl 1.1183(4) 0.7901(2) -0.0115(2) 0.0524(10) Uani 1 1 d . . . . .
Cl0L Cl 1.1535(4) 0.60912(19) 0.02011(19) 0.0487(9) Uani 1 1 d . . . . .
Cl0M Cl 0.9450(4) 0.5006(2) 0.34471(18) 0.0569(10) Uani 1 1 d . . . . .
Cl0N Cl 0.1762(4) 0.6884(2) 0.37045(17) 0.0588(11) Uani 1 1 d . . . . .
Cl0O Cl 0.5354(15) 0.5920(4) 0.1495(7) 0.038(3) Uani 0.63(6) 1 d . . P . .
Cl0P Cl 0.8776(5) 0.5809(3) 0.4988(3) 0.0811(16) Uani 1 1 d . . . . .
Cl0Q Cl 0.7712(16) 0.6101(8) 0.6768(8) 0.045(2) Uani 0.56(2) 1 d . . P . .
Cl0R Cl 1.1073(4) 0.7179(3) 0.15676(19) 0.0632(12) Uani 1 1 d . . . . .
Cl0S Cl 0.4759(8) 0.7878(3) 0.3247(4) 0.0466(18) Uani 0.656(16) 1 d . . P . .
Cl0T Cl 0.4661(15) 0.6184(6) 0.3326(7) 0.0483(18) Uani 0.345(13) 1 d . . P . .
Cl0U Cl 0.4198(4) 0.7065(3) 0.4919(2) 0.0839(17) Uani 1 1 d . . . . .
N00V N 0.4747(11) 1.0223(7) 0.3618(6) 0.045(3) Uani 1 1 d . . . . .
H00V H 0.517690 1.031330 0.326745 0.054 Uiso 1 1 d R . . . .
N00W N 1.2325(13) 0.5371(8) 0.3099(6) 0.055(4) Uani 1 1 d . . . . .
H00C H 1.310884 0.557200 0.315051 0.066 Uiso 0.50(2) 1 calc R . P A 2
H00D H 1.184208 0.547296 0.344636 0.066 Uiso 0.50(2) 1 calc R . P A 2
H00A H 1.260232 0.559542 0.345967 0.066 Uiso 0.620(18) 1 calc R . P A 1
H00B H 1.147299 0.526911 0.313583 0.066 Uiso 0.620(18) 1 calc R . P A 1
C00X C 1.0675(12) 0.7624(8) 0.7004(7) 0.0371(12) Uani 1 1 d . . . . .
N00Y N 1.1206(12) 1.0306(8) 0.0267(7) 0.062(4) Uani 1 1 d . . . . .
H00E H 1.077850 1.052124 -0.006253 0.074 Uiso 1 1 calc R . . . .
H00F H 1.203443 1.023613 0.014777 0.074 Uiso 1 1 calc R . . . .
C00Z C 0.4343(12) 0.7557(7) 0.1548(7) 0.040(3) Uani 1 1 d . . . . .
H00Z H 0.423011 0.729219 0.192337 0.048 Uiso 1 1 calc R . . . .
N010 N 1.0553(10) 0.7298(6) 0.7568(6) 0.0371(12) Uani 1 1 d . . . . .
H010 H 1.046249 0.686277 0.755028 0.045 Uiso 1 1 calc R . . . .
C011 C 1.1301(13) 0.9292(8) 0.0903(7) 0.042(3) Uani 1 1 d . . . . .
H01J H 1.085893 0.886037 0.096698 0.051 Uiso 1 1 calc R . . . .
H01L H 1.218708 0.919627 0.076157 0.051 Uiso 1 1 calc R . . . .
N012 N 1.1374(11) 0.9636(6) 0.1495(6) 0.040(3) Uani 1 1 d . . . . .
C013 C 0.4499(11) 0.7603(6) 0.0372(6) 0.033(3) Uani 1 1 d . . . . .
C014 C 0.4323(15) 0.6226(8) -0.0780(8) 0.054(4) Uani 1 1 d . . . . .
H01P H 0.475464 0.578981 -0.082901 0.064 Uiso 1 1 calc R . . . .
H01Q H 0.341956 0.614372 -0.065780 0.064 Uiso 1 1 calc R . . . .
C015 C 1.0559(12) 0.7604(8) 0.8195(7) 0.0371(12) Uani 1 1 d . . . . .
H015 H 1.047593 0.735393 0.858204 0.045 Uiso 1 1 calc R . . . .
C016 C 1.1332(11) 0.8675(6) 0.2173(7) 0.032(3) Uani 1 1 d . . . . .
H016 H 1.139419 0.839599 0.180403 0.039 Uiso 1 1 calc R . . . .
C017 C 1.2234(13) 0.3355(7) 0.0740(7) 0.045(3) Uani 1 1 d . . . . .
H017 H 1.204492 0.289217 0.071844 0.054 Uiso 1 1 calc R . . . .
C2AA C 1.2369(14) 0.3649(7) 0.1296(7) 0.046(3) Uani 1 1 d . . . . .
H2AA H 1.236311 0.339772 0.168500 0.055 Uiso 1 1 calc R . . . .
N01A N 1.2540(12) 0.4714(6) 0.1891(5) 0.039(3) Uani 1 1 d . . . . .
C01C C 0.7284(14) 0.7549(8) 0.4927(7) 0.044(3) Uani 1 1 d . . . . .
H01C H 0.712602 0.728018 0.529438 0.053 Uiso 1 1 calc R . . . .
C01D C 1.1948(14) 1.0339(8) 0.1440(7) 0.054(4) Uani 1 1 d . . . . .
H01M H 1.287556 1.030823 0.134050 0.065 Uiso 1 1 calc R . . . .
H01N H 1.187355 1.057634 0.185654 0.065 Uiso 1 1 calc R . . . .
N01E N 1.0718(11) 0.7284(7) 0.6478(5) 0.041(3) Uani 1 1 d . . . . .
N01F N 0.4369(12) 0.7280(7) 0.0929(7) 0.055(4) Uani 1 1 d . . . . .
H01R H 0.429216 0.684411 0.090380 0.066 Uiso 1 1 calc R . . . .
C01G C 1.0992(14) 0.6567(7) 0.6430(7) 0.040(3) Uani 1 1 d . . . . .
H01A H 1.144713 0.641642 0.683137 0.048 Uiso 1 1 calc R . . . .
H01B H 1.016639 0.631926 0.638743 0.048 Uiso 1 1 calc R . . . .
N01H N 0.4503(11) 0.7259(6) -0.0184(6) 0.039(3) Uani 1 1 d . . . . .
C01K C 1.2378(12) 0.3746(7) 0.0136(7) 0.042(3) Uani 1 1 d . . . . .
H01K H 1.236980 0.353572 -0.027501 0.051 Uiso 1 1 calc R . . . .
C01L C 0.3723(14) 0.7247(8) -0.1330(8) 0.049(4) Uani 1 1 d . . . . .
H01T H 0.375203 0.748245 -0.175039 0.059 Uiso 1 1 calc R . . . .
H01V H 0.280530 0.719188 -0.122045 0.059 Uiso 1 1 calc R . . . .
C01M C 0.5350(14) 1.0541(8) 0.4223(6) 0.048(4) Uani 1 1 d . . . . .
H01Y H 0.541118 1.102871 0.416254 0.058 Uiso 1 1 calc R . . . .
H H 0.623341 1.036382 0.430083 0.058 Uiso 1 1 calc R . . . .
N01N N 0.4381(14) 0.9621(7) 0.4818(7) 0.064(4) Uani 1 1 d . . . . .
C01O C 1.1271(15) 0.8405(8) 0.2738(9) 0.059(5) Uani 1 1 d . . . . .
H01O H 1.137295 0.793592 0.277566 0.071 Uiso 1 1 calc R . . . .
N30 N 1.1156(12) 0.9763(7) 0.2637(6) 0.048(3) Uani 1 1 d . . . . .
H30 H 1.116620 1.019983 0.260441 0.058 Uiso 1 1 calc R . . . .
C01Q C 0.4492(12) 0.8243(8) 0.1581(7) 0.045(4) Uani 1 1 d . . . . .
H01W H 0.452107 0.845816 0.199028 0.054 Uiso 1 1 calc R . . . .
C01R C 0.4430(19) 0.9557(9) 0.3669(8) 0.063(5) Uani 1 1 d . . . . .
H01Z H 0.523680 0.929188 0.366527 0.075 Uiso 1 1 calc R . . . .
HA H 0.390006 0.942828 0.328235 0.075 Uiso 1 1 calc R . . . .
C01S C 0.7497(14) 0.7249(8) 0.4321(8) 0.049(4) Uani 1 1 d . . . . .
H01S H 0.743334 0.677840 0.428716 0.058 Uiso 1 1 calc R . . . .
N32 N 1.2548(11) 0.4696(6) 0.0739(5) 0.041(3) Uani 1 1 d . . . . .
H32 H 1.258590 0.513437 0.073523 0.050 Uiso 1 1 calc R . . . .
C01U C 1.0702(12) 0.8320(7) 0.8194(7) 0.0371(12) Uani 1 1 d . . . . .
H01U H 1.074923 0.855528 0.859253 0.045 Uiso 1 1 calc R . . . .
C01V C 1.1780(13) 0.6416(8) 0.5879(8) 0.051(4) Uani 1 1 d . . . . .
H01D H 1.263797 0.662674 0.594618 0.061 Uiso 1 1 calc R . . . .
H01E H 1.191219 0.592808 0.585760 0.061 Uiso 1 1 calc R . . . .
C01W C 1.0999(16) 0.7402(10) 0.5295(8) 0.059(5) Uani 1 1 d . . . . .
H01F H 1.183563 0.763593 0.535582 0.070 Uiso 1 1 calc R . . . .
H01G H 1.058358 0.755589 0.488386 0.070 Uiso 1 1 calc R . . . .
C01X C 0.7309(15) 0.8242(9) 0.4982(9) 0.061(4) Uani 1 1 d . . . . .
H01X H 0.713450 0.845510 0.538009 0.073 Uiso 1 1 calc R . . . .
C01Z C 1.0140(14) 0.7548(8) 0.5852(6) 0.048(4) Uani 1 1 d . . . . .
H01H H 1.001493 0.803500 0.588794 0.057 Uiso 1 1 calc R . . . .
H01I H 0.928271 0.734082 0.576830 0.057 Uiso 1 1 calc R . . . .
N020 N 0.7839(13) 0.8276(7) 0.3862(6) 0.058(4) Uani 1 1 d . . . . .
H020 H 0.804195 0.851745 0.352402 0.070 Uiso 1 1 calc R . . . .
C021 C 1.1309(12) 0.9359(9) 0.2089(7) 0.044(4) Uani 1 1 d . . . . .
C022 C 0.4621(12) 0.8275(7) 0.0438(7) 0.037(3) Uani 1 1 d . . . . .
H022 H 0.472929 0.853497 0.005965 0.044 Uiso 1 1 calc R . . . .
C023 C 0.4989(13) 0.6608(7) -0.0273(6) 0.039(3) Uani 1 1 d . . . . .
H02M H 0.493181 0.636122 0.013997 0.047 Uiso 1 1 calc R . . . .
H02N H 0.591471 0.663943 -0.037601 0.047 Uiso 1 1 calc R . . . .
C025 C 1.1058(14) 0.8785(8) 0.3305(7) 0.050(4) Uani 1 1 d . . . . .
H025 H 1.096577 0.858512 0.371712 0.061 Uiso 1 1 calc R . . . .
C026 C 0.4504(19) 1.0384(10) 0.4814(8) 0.070(5) Uani 1 1 d . . . . .
H02U H 0.492782 1.054524 0.522040 0.084 Uiso 1 1 calc R . . . .
H02V H 0.364319 1.059650 0.476355 0.084 Uiso 1 1 calc R . . . .
C027 C 1.0729(12) 0.8306(7) 0.7044(7) 0.0371(12) Uani 1 1 d . . . . .
H027 H 1.074136 0.855570 0.665350 0.045 Uiso 1 1 calc R . . . .
N029 N 0.4331(10) 0.6585(5) -0.1390(5) 0.028(2) Uani 1 1 d . . . . .
H02P H 0.389598 0.634451 -0.169935 0.034 Uiso 1 1 calc R . . . .
H02Q H 0.516103 0.663472 -0.151501 0.034 Uiso 1 1 calc R . . . .
C02A C 1.0590(14) 0.9675(8) 0.0384(7) 0.045(3) Uani 1 1 d . . . . .
H02F H 1.056015 0.941088 -0.002041 0.053 Uiso 1 1 calc R . . . .
H02G H 0.969005 0.975323 0.051414 0.053 Uiso 1 1 calc R . . . .
C02B C 0.372(2) 0.9376(12) 0.4250(8) 0.089(7) Uani 1 1 d . . . . .
H02W H 0.283803 0.956728 0.422003 0.107 Uiso 1 1 calc R . . . .
H02X H 0.363903 0.888525 0.427663 0.107 Uiso 1 1 calc R . . . .
C02C C 1.1202(14) 1.0741(7) 0.0885(6) 0.037(3) Uani 1 1 d . . . . .
H02K H 1.030382 1.083295 0.101018 0.044 Uiso 1 1 calc R . . . .
H02L H 1.163960 1.117137 0.080791 0.044 Uiso 1 1 calc R . . . .
C02D C 1.2512(12) 0.4370(8) 0.0191(6) 0.041(3) Uani 1 1 d . . . . .
H02D H 1.259133 0.462116 -0.019544 0.049 Uiso 1 1 calc R . . . .
C0 C 1.238(2) 0.4353(11) 0.2479(11) 0.033(4) Uani 0.54(2) 1 d . . P A 2
H0A H 1.150832 0.415103 0.244821 0.039 Uiso 0.54(2) 1 calc R . P A 2
H0B H 1.300537 0.398010 0.247403 0.039 Uiso 0.54(2) 1 calc R . P A 2
C02F C 0.4596(12) 0.8606(8) 0.1043(7) 0.042(3) Uani 1 1 d . . . . .
H02R H 0.465133 0.907738 0.106629 0.050 Uiso 1 1 calc R . . . .
C02H C 0.7594(15) 0.8611(10) 0.4437(7) 0.060(4) Uani 1 1 d . . . . .
H02H H 0.762340 0.908373 0.445573 0.072 Uiso 1 1 calc R . . . .
C02I C 1.212(2) 0.5438(9) 0.1885(8) 0.072(6) Uani 1 1 d . . . . .
H02I H 1.219803 0.572810 0.152494 0.087 Uiso 0.380(18) 1 calc R . P A 2
H02A H 1.246704 0.566014 0.149955 0.087 Uiso 0.620(18) 1 calc R . P A 1
H02B H 1.116371 0.545890 0.184778 0.087 Uiso 0.620(18) 1 calc R . P A 1
C02J C 1.0767(12) 0.8653(8) 0.7636(6) 0.0371(12) Uani 1 1 d . . . . .
H02J H 1.083867 0.912483 0.763857 0.045 Uiso 1 1 calc R . . . .
N02L N 1.1220(12) 0.6641(6) 0.5272(6) 0.045(3) Uani 1 1 d . . . . .
H02C H 1.045338 0.642955 0.519253 0.054 Uiso 1 1 calc R . . . .
H02E H 1.175780 0.653964 0.494612 0.054 Uiso 1 1 calc R . . . .
C02N C 0.4391(19) 0.7648(9) -0.0828(8) 0.060(4) Uani 1 1 d . . . . .
H02S H 0.390661 0.806645 -0.076102 0.072 Uiso 1 1 calc R . . . .
H02T H 0.526592 0.776631 -0.097113 0.072 Uiso 1 1 calc R . . . .
C02O C 1.0994(16) 0.9467(10) 0.3213(8) 0.063(5) Uani 1 1 d . . . . .
H02O H 1.082628 0.974146 0.357516 0.075 Uiso 1 1 calc R . . . .
C02Q C 1.2530(13) 0.4370(8) 0.1315(7) 0.042(3) Uani 1 1 d . . . . .
C2B C 1.249(3) 0.4621(12) 0.3047(13) 0.028(4) Uani 0.50(2) 1 d . . P A 2
H2BA H 1.335705 0.450595 0.323078 0.033 Uiso 0.50(2) 1 calc R . P A 2
H2BB H 1.184681 0.440794 0.332494 0.033 Uiso 0.50(2) 1 calc R . P A 2
C4 C 1.329(2) 0.4511(12) 0.2469(12) 0.033(4) Uani 0.46(2) 1 d . . P A 1
H4A H 1.317652 0.402337 0.251363 0.039 Uiso 0.46(2) 1 calc R . P A 1
H4B H 1.421314 0.458457 0.237522 0.039 Uiso 0.46(2) 1 calc R . P A 1
C1 C 1.162(3) 0.5618(15) 0.2452(11) 0.028(3) Uani 0.380(18) 1 d . . P A 2
H1A H 1.071468 0.545715 0.245416 0.033 Uiso 0.380(18) 1 calc R . P A 2
H1B H 1.158751 0.611077 0.246466 0.033 Uiso 0.380(18) 1 calc R . P A 2
Cl1 Cl 0.578(4) 0.5824(12) 0.174(2) 0.062(10) Uani 0.39(6) 1 d . . P . .
Zn8 Zn 0.73967(13) 0.99150(8) 0.21649(7) 0.0330(4) Uani 1 1 d . . . . .
Zn2 Zn 0.6791(13) 0.4934(6) 0.1270(6) 0.0313(11) Uani 0.29(2) 1 d . . P . .
Zn1 Zn 0.3640(10) 0.7020(8) 0.3819(7) 0.0403(15) Uani 0.425(15) 1 d . . P . .
Zn0A Zn 1.0049(11) 0.4954(6) 0.4513(5) 0.0337(15) Uani 0.547(18) 1 d . . P . .
Cl1A Cl 0.4276(16) 0.7975(7) 0.3410(8) 0.0466(18) Uani 0.330(14) 1 d . . P . .
Cl2A Cl 0.755(2) 0.6196(10) 0.6559(9) 0.045(2) Uani 0.46(2) 1 d . . P . .
Cl2 Cl 0.617(2) 0.3981(12) 0.1703(12) 0.043(3) Uani 0.31(3) 1 d . . P . .
Cl3 Cl 0.5072(8) 0.6094(3) 0.3553(4) 0.0483(18) Uani 0.641(14) 1 d . . P . .
C3AA C 0.3821(14) 0.9396(10) 0.6488(8) 0.055(4) Uani 1 1 d . . . . .
H3AA H 0.365092 0.966039 0.685677 0.066 Uiso 1 1 calc R . . . .
C1AA C 0.3897(13) 0.8743(8) 0.6584(7) 0.046(3) Uani 1 1 d . . . . .
H1AC H 0.385989 0.855214 0.700398 0.056 Uiso 1 1 calc R . . . .
C0AA C 0.4034(14) 0.8357(8) 0.6037(9) 0.058(4) Uani 1 1 d . . . . .
H0AA H 0.403731 0.788561 0.607242 0.070 Uiso 1 1 calc R . . . .
N0AA N 0.4158(13) 0.8633(7) 0.5476(8) 0.072(4) Uani 1 1 d . . . . .
H0AB H 0.427894 0.838494 0.513210 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3949(11) 0.9703(7) 0.5964(6) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.394241 1.017589 0.595112 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4096(13) 0.9342(9) 0.5418(7) 0.051(4) Uani 1 1 d . . . . .
N1 N 0.8114(10) 0.6696(5) 0.1968(5) 0.030(2) Uani 1 1 d . . . . .
H1BC H 0.762075 0.649838 0.165057 0.036 Uiso 0.52(3) 1 calc R . P B 2
H1BD H 0.894956 0.668591 0.184414 0.036 Uiso 0.52(3) 1 calc R . P B 2
H1AA H 0.740763 0.642896 0.191514 0.036 Uiso 0.50(3) 1 calc R . P B 1
H1AB H 0.861118 0.664863 0.161569 0.036 Uiso 0.50(3) 1 calc R . P B 1
N2AA N 0.8021(13) 0.7320(6) 0.3211(6) 0.045(3) Uani 1 1 d . U . . .
C3 C 0.7786(13) 0.7601(7) 0.3786(7) 0.043(3) Uani 1 1 d . . . . .
C5AA C 0.808(2) 0.7733(12) 0.2606(11) 0.045(5) Uani 0.56(2) 1 d . . P C 1
H5AA H 0.754709 0.813674 0.266652 0.054 Uiso 0.56(2) 1 calc R . P C 1
H5AB H 0.898427 0.788257 0.256020 0.054 Uiso 0.56(2) 1 calc R . P C 1
C4AA C 0.768(2) 0.7437(10) 0.2035(8) 0.086(7) Uani 1 1 d . . . . .
H4AA H 0.718600 0.766390 0.170907 0.103 Uiso 0.56(2) 1 calc R . P C 1
H4AB H 0.776824 0.773670 0.168308 0.103 Uiso 0.44(2) 1 calc R . P C 2
C6AA C 0.800(5) 0.6301(15) 0.2580(15) 0.066(4) Uani 0.52(3) 1 d . U P B 2
H6AA H 0.710522 0.613723 0.261119 0.080 Uiso 0.52(3) 1 calc R . P B 2
H6AB H 0.857805 0.590721 0.256006 0.080 Uiso 0.52(3) 1 calc R . P B 2
C7 C 0.8318(19) 0.6654(8) 0.3118(8) 0.066(4) Uani 1 1 d . U . . .
H7B H 0.877778 0.643016 0.345798 0.080 Uiso 0.52(3) 1 calc R . P B 2
H7A H 0.816086 0.632486 0.343582 0.080 Uiso 0.50(3) 1 calc R . P B 1
C8 C 0.885(4) 0.6504(15) 0.2548(14) 0.066(4) Uani 0.50(3) 1 d . U P B 1
H8A H 0.898677 0.601701 0.253358 0.080 Uiso 0.50(3) 1 calc R . P B 1
H8B H 0.970456 0.671998 0.253644 0.080 Uiso 0.50(3) 1 calc R . P B 1
C9 C 0.720(3) 0.7647(15) 0.2581(14) 0.045(5) Uani 0.44(2) 1 d . . P C 2
H9A H 0.627568 0.751364 0.259784 0.054 Uiso 0.44(2) 1 calc R . P C 2
H9B H 0.723981 0.813889 0.260152 0.054 Uiso 0.44(2) 1 calc R . P C 2
C10 C 1.2556(18) 0.5796(9) 0.2463(7) 0.028(3) Uani 0.620(18) 1 d . . P A 1
H10A H 1.208331 0.622333 0.248956 0.033 Uiso 0.620(18) 1 calc R . P A 1
H10B H 1.348846 0.589766 0.243424 0.033 Uiso 0.620(18) 1 calc R . P A 1
C2A C 1.312(3) 0.4753(12) 0.3002(12) 0.028(4) Uani 0.50(2) 1 d . . P A 1
H2AB H 1.398248 0.484263 0.319856 0.033 Uiso 0.50(2) 1 calc R . P A 1
H2AC H 1.272504 0.439873 0.326533 0.033 Uiso 0.50(2) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn02 Cl0A 2.263(3) . ?
Zn02 Cl0D 2.297(4) . ?
Zn02 Cl0J 2.219(4) . ?
Zn02 Cl0Q 2.301(16) . ?
Zn02 Cl2A 2.27(2) . ?
Zn03 Cl0C 2.294(4) . ?
Zn03 Cl0K 2.218(5) . ?
Zn03 Cl0L 2.297(4) . ?
Zn03 Cl0R 2.304(4) . ?
Zn04 Cl0F 2.238(10) . ?
Zn04 Cl0G 2.237(8) . ?
Zn04 Cl0I 2.403(9) . ?
Zn04 Cl0O 2.327(10) . ?
Zn04 Cl1 2.204(13) . ?
Zn04 Cl2 2.27(2) . ?
Zn05 Cl0E 2.175(17) . ?
Zn05 Cl0H 2.463(11) . ?
Zn05 Cl0M 2.252(16) . ?
Zn05 Cl0P 2.152(16) . ?
Zn06 Cl0N 2.406(11) . ?
Zn06 Cl0S 2.216(13) . ?
Zn06 Cl0T 2.143(17) . ?
Zn06 Cl0U 2.218(11) . ?
Zn06 Cl1A 2.086(18) . ?
Zn06 Cl3 2.274(13) . ?
Cl07 Zn8 2.305(4) . ?
Cl08 Zn8 2.287(3) . ?
Cl09 Zn8 2.240(4) . ?
Cl0B Zn8 2.278(4) . ?
Cl0E Zn0A 2.294(13) . ?
Cl0F Zn2 2.257(16) . ?
Cl0G Zn2 2.523(12) . ?
Cl0H Zn0A 2.076(12) . ?
Cl0I Zn2 2.036(14) . ?
Cl0M Zn0A 2.274(12) . ?
Cl0N Zn1 1.970(11) . ?
Cl0O Cl1 0.69(5) . ?
Cl0O Zn2 2.527(16) . ?
Cl0P Zn0A 2.392(13) . ?
Cl0S Zn1 2.406(17) . ?
Cl0S Cl1A 0.642(13) . ?
Cl0T Zn1 2.25(2) . ?
Cl0T Cl3 0.649(12) . ?
Cl0U Zn1 2.331(14) . ?
N00V C01M 1.520(17) . ?
N00V C01R 1.38(2) . ?
N00W C2B 1.52(3) . ?
N00W C1 1.59(3) . ?
N00W C10 1.59(2) . ?
N00W C2A 1.50(3) . ?
C00X N010 1.347(19) . ?
C00X N01E 1.287(18) . ?
C00X C027 1.37(2) . ?
N00Y C02A 1.44(2) . ?
N00Y C02C 1.549(18) . ?
C00Z N01F 1.40(2) . ?
C00Z C01Q 1.39(2) . ?
N010 C015 1.435(18) . ?
C011 N012 1.405(19) . ?
C011 C02A 1.50(2) . ?
N012 C01D 1.538(19) . ?
N012 C021 1.353(19) . ?
C013 N01F 1.331(19) . ?
C013 N01H 1.342(17) . ?
C013 C022 1.36(2) . ?
C014 C023 1.45(2) . ?
C014 N029 1.45(2) . ?
C015 C01U 1.45(2) . ?
C016 C01O 1.29(2) . ?
C016 C021 1.38(2) . ?
C017 C2AA 1.30(2) . ?
C017 C01K 1.49(2) . ?
C2AA C02Q 1.46(2) . ?
N01A C0 1.43(3) . ?
N01A C02I 1.52(2) . ?
N01A C02Q 1.377(19) . ?
N01A C4 1.46(3) . ?
C01C C01S 1.41(2) . ?
C01C C01X 1.40(2) . ?
C01D C02C 1.583(19) . ?
N01E C01G 1.470(18) . ?
N01E C01Z 1.506(16) . ?
C01G C01V 1.45(2) . ?
N01H C023 1.414(18) . ?
N01H C02N 1.546(19) . ?
C01K C02D 1.27(2) . ?
C01L N029 1.478(18) . ?
C01L C02N 1.47(2) . ?
C01M C026 1.56(2) . ?
N01N C026 1.54(2) . ?
N01N C02B 1.43(2) . ?
N01N C6 1.40(2) . ?
C01O C025 1.42(2) . ?
N30 C021 1.407(19) . ?
N30 C02O 1.34(2) . ?
C01Q C02F 1.33(2) . ?
C01R C02B 1.47(2) . ?
C01S C3 1.35(2) . ?
N32 C02D 1.309(18) . ?
N32 C02Q 1.361(18) . ?
C01U C02J 1.34(2) . ?
C01V N02L 1.439(19) . ?
C01W C01Z 1.51(2) . ?
C01W N02L 1.55(2) . ?
C01X C02H 1.39(2) . ?
N020 C02H 1.397(19) . ?
N020 C3 1.367(19) . ?
C022 C02F 1.418(19) . ?
C025 C02O 1.38(2) . ?
C027 C02J 1.408(19) . ?
C0 C2B 1.29(3) . ?
C02I C1 1.35(3) . ?
C02I C10 1.46(2) . ?
C4 C2A 1.22(3) . ?
Cl1 Zn2 2.30(2) . ?
Zn2 Cl2 2.21(3) . ?
Zn1 Cl1A 2.20(2) . ?
Zn1 Cl3 2.451(16) . ?
C3AA C1AA 1.33(2) . ?
C3AA C5 1.26(2) . ?
C1AA C0AA 1.38(2) . ?
C0AA N0AA 1.29(2) . ?
N0AA C6 1.43(2) . ?
C5 C6 1.35(2) . ?
N1 C4AA 1.56(2) . ?
N1 C6AA 1.50(3) . ?
N1 C8 1.45(3) . ?
N2AA C3 1.345(18) . ?
N2AA C5AA 1.50(2) . ?
N2AA C7 1.39(2) . ?
N2AA C9 1.67(3) . ?
C5AA C4AA 1.37(3) . ?
C4AA C9 1.32(4) . ?
C6AA C7 1.35(4) . ?
C7 C8 1.35(4) . ?

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
Cl0A Zn02 Cl0D 108.94(14) . . ?
Cl0A Zn02 Cl0Q 110.3(5) . . ?
Cl0A Zn02 Cl2A 106.4(6) . . ?
Cl0D Zn02 Cl0Q 99.7(4) . . ?
Cl0J Zn02 Cl0A 114.37(15) . . ?
Cl0J Zn02 Cl0D 110.75(17) . . ?
Cl0J Zn02 Cl0Q 111.7(5) . . ?
Cl0J Zn02 Cl2A 104.3(5) . . ?
Cl2A Zn02 Cl0D 112.0(4) . . ?
Cl2A Zn02 Cl0Q 12.4(4) . . ?
Cl0C Zn03 Cl0L 108.82(16) . . ?
Cl0C Zn03 Cl0R 107.78(16) . . ?
Cl0K Zn03 Cl0C 112.71(16) . . ?
Cl0K Zn03 Cl0L 110.38(16) . . ?
Cl0K Zn03 Cl0R 113.11(18) . . ?
Cl0L Zn03 Cl0R 103.57(17) . . ?
Cl0F Zn04 Cl0I 112.7(6) . . ?
Cl0F Zn04 Cl0O 110.9(5) . . ?
Cl0F Zn04 Cl2 12.2(5) . . ?
Cl0G Zn04 Cl0F 112.9(4) . . ?
Cl0G Zn04 Cl0I 108.1(2) . . ?
Cl0G Zn04 Cl0O 102.1(5) . . ?
Cl0G Zn04 Cl2 113.8(7) . . ?
Cl0O Zn04 Cl0I 109.6(4) . . ?
Cl1 Zn04 Cl0F 104.7(9) . . ?
Cl1 Zn04 Cl0G 119.0(17) . . ?
Cl1 Zn04 Cl0I 98.7(11) . . ?
Cl1 Zn04 Cl0O 17.3(13) . . ?
Cl1 Zn04 Cl2 112.7(13) . . ?
Cl2 Zn04 Cl0I 101.6(7) . . ?
Cl2 Zn04 Cl0O 121.2(8) . . ?
Cl0E Zn05 Cl0H 108.0(6) . . ?
Cl0E Zn05 Cl0M 114.7(7) . . ?
Cl0M Zn05 Cl0H 99.2(5) . . ?
Cl0P Zn05 Cl0E 115.3(6) . . ?
Cl0P Zn05 Cl0H 105.6(7) . . ?
Cl0P Zn05 Cl0M 112.3(7) . . ?
Cl0S Zn06 Cl0N 111.9(5) . . ?
Cl0S Zn06 Cl0U 122.3(6) . . ?
Cl0S Zn06 Cl3 108.8(5) . . ?
Cl0T Zn06 Cl0N 97.5(6) . . ?
Cl0T Zn06 Cl0S 102.8(6) . . ?
Cl0T Zn06 Cl0U 120.3(7) . . ?
Cl0T Zn06 Cl3 16.6(3) . . ?
Cl0U Zn06 Cl0N 99.2(4) . . ?
Cl0U Zn06 Cl3 105.3(5) . . ?
Cl1A Zn06 Cl0N 100.8(6) . . ?
Cl1A Zn06 Cl0S 16.8(4) . . ?
Cl1A Zn06 Cl0T 117.8(8) . . ?
Cl1A Zn06 Cl0U 114.4(7) . . ?
Cl1A Zn06 Cl3 125.3(7) . . ?
Cl3 Zn06 Cl0N 108.4(5) . . ?
Zn05 Cl0E Zn0A 10.0(4) . . ?
Zn04 Cl0F Zn2 10.7(2) . . ?
Zn04 Cl0G Zn2 7.5(3) . . ?
Zn0A Cl0H Zn05 3.3(7) . . ?
Zn2 Cl0I Zn04 5.3(4) . . ?
Zn05 Cl0M Zn0A 10.3(3) . . ?
Zn1 Cl0N Zn06 0.2(8) . . ?
Zn04 Cl0O Zn2 8.8(2) . . ?
Cl1 Cl0O Zn04 71.2(14) . . ?
Cl1 Cl0O Zn2 63.2(14) . . ?
Zn05 Cl0P Zn0A 8.3(5) . . ?
Zn06 Cl0S Zn1 9.8(4) . . ?
Cl1A Cl0S Zn06 70.0(16) . . ?
Cl1A Cl0S Zn1 64.1(16) . . ?
Zn06 Cl0T Zn1 11.1(4) . . ?
Cl3 Cl0T Zn06 93.2(16) . . ?
Cl3 Cl0T Zn1 100.8(17) . . ?
Zn06 Cl0U Zn1 10.6(4) . . ?
C01R N00V C01M 115.8(14) . . ?
C2B N00W C1 107.5(17) . . ?
C2A N00W C10 103.6(14) . . ?
N010 C00X C027 115.9(14) . . ?
N01E C00X N010 118.7(14) . . ?
N01E C00X C027 125.3(14) . . ?
C02A N00Y C02C 110.2(12) . . ?
C01Q C00Z N01F 115.7(15) . . ?
C00X N010 C015 125.3(13) . . ?
N012 C011 C02A 112.6(13) . . ?
C011 N012 C01D 113.4(12) . . ?
C021 N012 C011 125.9(14) . . ?
C021 N012 C01D 118.4(12) . . ?
N01F C013 N01H 119.5(12) . . ?
N01F C013 C022 114.1(13) . . ?
N01H C013 C022 126.4(14) . . ?
N029 C014 C023 110.5(14) . . ?
N010 C015 C01U 114.9(13) . . ?
C01O C016 C021 121.9(15) . . ?
C2AA C017 C01K 119.5(13) . . ?
C017 C2AA C02Q 119.1(14) . . ?
C0 N01A C02I 116.9(14) . . ?
C02Q N01A C0 118.9(13) . . ?
C02Q N01A C02I 118.6(12) . . ?
C02Q N01A C4 123.8(14) . . ?
C4 N01A C02I 114.9(13) . . ?
C01X C01C C01S 119.5(15) . . ?
N012 C01D C02C 110.0(11) . . ?
C00X N01E C01G 126.1(12) . . ?
C00X N01E C01Z 121.1(12) . . ?
C01G N01E C01Z 111.0(12) . . ?
C013 N01F C00Z 127.2(14) . . ?
C01V C01G N01E 111.8(13) . . ?
C013 N01H C023 126.7(12) . . ?
C013 N01H C02N 118.4(12) . . ?
C023 N01H C02N 111.9(12) . . ?
C02D C01K C017 117.6(13) . . ?
C02N C01L N029 111.1(12) . . ?
N00V C01M C026 109.6(12) . . ?
C02B N01N C026 112.1(16) . . ?
C6 N01N C026 115.0(14) . . ?
C6 N01N C02B 118.9(12) . . ?
C016 C01O C025 122.2(14) . . ?
C02O N30 C021 118.6(15) . . ?
C02F C01Q C00Z 120.8(15) . . ?
N00V C01R C02B 115.3(18) . . ?
C3 C01S C01C 123.2(14) . . ?
C02D N32 C02Q 121.1(14) . . ?
C02J C01U C015 120.4(14) . . ?
N02L C01V C01G 113.4(11) . . ?
C01Z C01W N02L 107.9(13) . . ?
C02H C01X C01C 118.0(17) . . ?
N01E C01Z C01W 111.2(11) . . ?
C3 N020 C02H 124.5(15) . . ?
N012 C021 C016 121.4(14) . . ?
N012 C021 N30 120.3(15) . . ?
C016 C021 N30 118.2(14) . . ?
C013 C022 C02F 123.2(15) . . ?
N01H C023 C014 114.7(12) . . ?
C02O C025 C01O 115.2(15) . . ?
N01N C026 C01M 104.7(15) . . ?
C00X C027 C02J 123.1(14) . . ?
C014 N029 C01L 111.1(11) . . ?
N00Y C02A C011 111.2(12) . . ?
N01N C02B C01R 110.3(14) . . ?
N00Y C02C C01D 107.2(13) . . ?
C01K C02D N32 124.9(14) . . ?
C2B C0 N01A 124(2) . . ?
C01Q C02F C022 118.9(15) . . ?
C01X C02H N020 118.9(17) . . ?
C1 C02I N01A 111.5(18) . . ?
C10 C02I N01A 112.5(15) . . ?
C01U C02J C027 120.1(15) . . ?
C01V N02L C01W 109.9(12) . . ?
C01L C02N N01H 110.7(14) . . ?
N30 C02O C025 123.5(16) . . ?
N01A C02Q C2AA 121.4(13) . . ?
N32 C02Q C2AA 117.3(14) . . ?
N32 C02Q N01A 121.0(14) . . ?
C0 C2B N00W 118(2) . . ?
C2A C4 N01A 122(2) . . ?
C02I C1 N00W 118(2) . . ?
Zn04 Cl1 Zn2 10.4(2) . . ?
Cl0O Cl1 Zn04 92(2) . . ?
Cl0O Cl1 Zn2 101(2) . . ?
Cl08 Zn8 Cl07 108.91(14) . . ?
Cl09 Zn8 Cl07 109.82(15) . . ?
Cl09 Zn8 Cl08 112.23(14) . . ?
Cl09 Zn8 Cl0B 113.55(17) . . ?
Cl0B Zn8 Cl07 106.49(16) . . ?
Cl0B Zn8 Cl08 105.55(14) . . ?
Cl0F Zn2 Cl0G 102.4(5) . . ?
Cl0F Zn2 Cl0O 103.5(7) . . ?
Cl0F Zn2 Cl1 101.0(8) . . ?
Cl0G Zn2 Cl0O 89.3(5) . . ?
Cl0I Zn2 Cl0F 128.2(7) . . ?
Cl0I Zn2 Cl0G 110.6(5) . . ?
Cl0I Zn2 Cl0O 115.4(6) . . ?
Cl0I Zn2 Cl1 107.4(10) . . ?
Cl0I Zn2 Cl2 116.8(8) . . ?
Cl1 Zn2 Cl0G 104.9(17) . . ?
Cl1 Zn2 Cl0O 15.6(12) . . ?
Cl2 Zn2 Cl0F 12.3(5) . . ?
Cl2 Zn2 Cl0G 105.5(8) . . ?
Cl2 Zn2 Cl0O 115.1(9) . . ?
Cl2 Zn2 Cl1 111.1(11) . . ?
Cl0N Zn1 Cl0S 121.9(7) . . ?
Cl0N Zn1 Cl0T 108.5(8) . . ?
Cl0N Zn1 Cl0U 109.7(6) . . ?
Cl0N Zn1 Cl1A 112.3(7) . . ?
Cl0N Zn1 Cl3 117.9(7) . . ?
Cl0S Zn1 Cl3 97.4(5) . . ?
Cl0T Zn1 Cl0S 94.1(6) . . ?
Cl0T Zn1 Cl0U 111.4(7) . . ?
Cl0T Zn1 Cl3 15.1(3) . . ?
Cl0U Zn1 Cl0S 110.1(6) . . ?
Cl0U Zn1 Cl3 96.6(5) . . ?
Cl1A Zn1 Cl0S 15.2(4) . . ?
Cl1A Zn1 Cl0T 109.0(8) . . ?
Cl1A Zn1 Cl0U 105.9(7) . . ?
Cl1A Zn1 Cl3 112.6(7) . . ?
Cl0E Zn0A Cl0P 102.5(5) . . ?
Cl0H Zn0A Cl0E 118.5(6) . . ?
Cl0H Zn0A Cl0M 111.2(5) . . ?
Cl0H Zn0A Cl0P 110.7(5) . . ?
Cl0M Zn0A Cl0E 109.4(5) . . ?
Cl0M Zn0A Cl0P 103.2(5) . . ?
Zn06 Cl1A Zn1 11.3(4) . . ?
Cl0S Cl1A Zn06 93.2(17) . . ?
Cl0S Cl1A Zn1 100.7(17) . . ?
Zn2 Cl2 Zn04 10.7(2) . . ?
Zn06 Cl3 Zn1 9.7(4) . . ?
Cl0T Cl3 Zn06 70.2(15) . . ?
Cl0T Cl3 Zn1 64.2(15) . . ?
C5 C3AA C1AA 127.3(18) . . ?
C3AA C1AA C0AA 115.9(15) . . ?
N0AA C0AA C1AA 120.7(15) . . ?
C0AA N0AA C6 119.6(15) . . ?
C3AA C5 C6 118.3(16) . . ?
N01N C6 N0AA 117.5(14) . . ?
C5 C6 N01N 123.8(15) . . ?
C5 C6 N0AA 118.0(14) . . ?
C6AA N1 C4AA 113.6(16) . . ?
C8 N1 C4AA 108.9(15) . . ?
C3 N2AA C5AA 121.2(15) . . ?
C3 N2AA C7 125.0(13) . . ?
C3 N2AA C9 115.0(16) . . ?
C7 N2AA C5AA 113.7(15) . . ?
C7 N2AA C9 112.4(16) . . ?
C01S C3 N020 115.7(14) . . ?
N2AA C3 C01S 123.7(13) . . ?
N2AA C3 N020 120.6(13) . . ?
C4AA C5AA N2AA 117(2) . . ?
C5AA C4AA N1 114.1(15) . . ?
C9 C4AA N1 119.8(18) . . ?
C7 C6AA N1 113(2) . . ?
C6AA C7 N2AA 125(2) . . ?
C8 C7 N2AA 115.7(18) . . ?
C7 C8 N1 117(3) . . ?
C4AA C9 N2AA 110(2) . . ?
C02I C10 N00W 111.3(14) . . ?
C4 C2A N00W 123(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

