# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc28lq8w
_database_code_depnum_ccdc_archive 'CCDC 2103358'
loop_
_audit_author_name
_audit_author_address
'Yingguo Li'
;SJTU
China
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
         A full set of data was collected, however the very high 
		 angle data was dominated by noise beacuse of the weak 
		 diffraction and so was omitted.

;
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.894  
RESPONSE: 
         Due to the crystals lose crystallinity rapidly once outside the mother 
         liquor, the crystals were placed in the oil for single-crystal XRD test
         .However, the crystals still lose crystallinity in several minutes,and 
         leading to the weak diffraction and bad data quality.Moreover, the 
         exposure of several low-angle x-ray diffraction spots overflowed. The 
         above two reasons make the completeness of diffraction data has only 
         89.4%.
;
# end Validation Reply Form
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C152 H120 Cl8 N24 O16 Zn4, 6(Cl O4)'
_chemical_formula_sum            'C152 H120 Cl14 N24 O40 Zn4'
_chemical_formula_weight         3680.49
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.262(6)
_cell_length_b                   36.517(7)
_cell_length_c                   13.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15268(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.782
_cell_measurement_theta_min      1.115
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            3419
_diffrn_reflns_point_group_measured_fraction_full 0.494
_diffrn_reflns_point_group_measured_fraction_max 0.494
_diffrn_reflns_theta_full        19.782
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_min         1.115
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                3011
_reflns_number_total             3419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     1464
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1710P)²+16.5964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C18
 1.43 with sigma of 0.02
 O2-C30
 1.43 with sigma of 0.02
 C31-C30
 1.55 with sigma of 0.02
 C19-C18
 1.55 with sigma of 0.02
 Cl3-O9 = Cl3-O10 = Cl3-O12 = Cl3-O11
 1.5 with sigma of 0.02
 O7-O8
 2.5 with sigma of 0.02
 Cl4-O7
 1.5 with sigma of 0.02
 O5-O8
 2.5 with sigma of 0.02
 Cl4-O5
 1.5 with sigma of 0.02
 Cl4-O8
 1.5 with sigma of 0.02
 O8-O6
 2.5 with sigma of 0.02
 O7-O6
 2.5 with sigma of 0.02
 O5-O6
 2.5 with sigma of 0.02
 Cl4-O6
 1.5 with sigma of 0.02
 H31C_$1-H31C_$2
 2 with sigma of 0.02
 H31B_$2-H31B_$1
 2.1 with sigma of 0.01
 O3-C19
 2.5 with sigma of 0.04
 C10-C20 \\sim C20-C12
 with sigma of 0.02
 C21-C11 \\sim C11-C29
 with sigma of 0.02
 O7-Cl4 \\sim Cl4-O5
 with sigma of 0.02
 O9-O12 \\sim O10-O11 \\sim O9-O11 \\sim O10-O12 \\sim O9-O10 \\sim O12-O11
 with sigma of 0.04
 Cl3-O9 \\sim Cl3-O10 \\sim Cl3-O12 \\sim Cl3-O11
 with sigma of 0.02
3. Restrained planarity
 C32, C27, C26, C28, C29, C20, C21, C11
 with sigma of 0.1
 C11, C20, C12, C13, C8, C9, C10, C7
 with sigma of 0.1
4. Rigid bond restraints
 O6, Cl4, O7, O8, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Cl3 \\sim O9 \\sim O10 \\sim O12 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N4 \\sim N2 \\sim N1 \\sim O1 \\sim N3 \\sim C33 \\sim C38 \\sim C34 \\sim C32
\\sim C37 \\sim C35 \\sim C27 \\sim C36 \\sim C28 \\sim C26 \\sim C29 \\sim C21
\\sim C25 \\sim O2 \\sim C20 \\sim C22 \\sim C24 \\sim C30 \\sim C11 \\sim C23
\\sim C31 \\sim C10 \\sim C12 \\sim C9 \\sim O3 \\sim C13 \\sim C17 \\sim C8
\\sim C18 \\sim C14 \\sim C16 \\sim C7 \\sim C19 \\sim C15 \\sim O4 \\sim N5
\\sim N6 \\sim C6 \\sim C5 \\sim C1 \\sim C4 \\sim C2 \\sim C3 \\sim O7 \\sim
O8 \\sim O5 \\sim O6 \\sim O9 \\sim O10 \\sim O12 \\sim O11: within 3.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 3.7A
6. Rigid body (RIGU) restrains
 Cl3, O9, O10, O12, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: Cl3(0.5) O9(0.5) O10(0.5) O12(0.5) O11(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C18(H18A,H18B)
8.b Me refined with riding coordinates:
 C31(H31A,H31B,H31C), C19(H19A,H19B,H19C)
8.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C37(H37), C36(H36), C35(H35), C34(H34),
 C6(H6), N3(H3A), N4(H4A), C28(H28), C22(H22), C23(H23), C25(H25), C33(H33),
 C9(H9), C14(H14), C16(H16), C17(H17)
8.d Fitted hexagon refined as free rotating group:
 N6(C5,C4,C3,C2,C1), N1(C38,C37,C36,C35,C34)
8.e Naphthalene refined as free rotating group:
 C20(C29,C28,C27,C26,C21,C22,C23,C24,C25), C8(C9,C10,C11,C12,C13,C14,C15,C16,
 C17)
;
_atom_sites_solution_hydrogens   geom
_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
Zn2 Zn 0.86374(7) 0.500000 0.500000 0.1046(7) Uani 1 2 d S T P . .
Zn1 Zn 0.500000 0.80445(5) 0.500000 0.1047(7) Uani 1 2 d S T P . .
Cl4 Cl 0.90589(15) 0.60940(13) 0.3052(4) 0.1495(14) Uani 1 1 d D U . . .
Cl1 Cl 0.6561(2) 0.5040(2) 0.6504(5) 0.184(2) Uani 1 1 d . . . . .
O4 O 0.5499(3) 0.7606(2) 0.5118(10) 0.118(3) Uani 1 1 d . U . . .
N6 N 0.4606(3) 0.8365(2) 0.4089(6) 0.099(3) Uani 1 1 d G U . . .
C5 C 0.4719(3) 0.8347(2) 0.3115(7) 0.113(4) Uani 1 1 d G U . . .
C4 C 0.4448(4) 0.8508(3) 0.2424(6) 0.132(4) Uani 1 1 d G U . . .
H4 H 0.452318 0.849585 0.177192 0.158 Uiso 1 1 calc R U . . .
C3 C 0.4064(3) 0.8688(3) 0.2706(8) 0.127(4) Uani 1 1 d G U . . .
H3 H 0.388258 0.879580 0.224346 0.152 Uiso 1 1 calc R U . . .
C2 C 0.3951(3) 0.8706(3) 0.3680(9) 0.130(5) Uani 1 1 d G U . . .
H2 H 0.369424 0.882655 0.386918 0.156 Uiso 1 1 calc R U . . .
C1 C 0.4222(3) 0.8545(3) 0.4372(6) 0.119(4) Uani 1 1 d G U . . .
H1 H 0.414650 0.855734 0.502335 0.143 Uiso 1 1 calc R U . . .
N2 N 0.8502(4) 0.5232(3) 0.3614(10) 0.108(3) Uani 1 1 d . U . . .
N5 N 0.5254(4) 0.7973(3) 0.3626(10) 0.099(3) Uani 1 1 d . U . . .
N1 N 0.9118(3) 0.5231(2) 0.5937(7) 0.115(3) Uani 1 1 d G U . . .
C38 C 0.9082(3) 0.5132(2) 0.6905(8) 0.097(3) Uani 1 1 d G U . . .
C37 C 0.9390(4) 0.5258(3) 0.7573(7) 0.129(5) Uani 1 1 d G U . . .
H37 H 0.936563 0.519131 0.822105 0.155 Uiso 1 1 calc R U . . .
C36 C 0.9734(3) 0.5483(3) 0.7273(9) 0.143(5) Uani 1 1 d G U . . .
H36 H 0.994012 0.556687 0.772011 0.172 Uiso 1 1 calc R U . . .
C35 C 0.9770(3) 0.5582(3) 0.6305(9) 0.135(5) Uani 1 1 d G U . . .
H35 H 1.000040 0.573241 0.610429 0.162 Uiso 1 1 calc R U . . .
C34 C 0.9462(3) 0.5456(3) 0.5637(7) 0.138(5) Uani 1 1 d G U . . .
H34 H 0.948618 0.552238 0.498940 0.166 Uiso 1 1 calc R U . . .
C6 C 0.5106(5) 0.8124(4) 0.2938(13) 0.109(4) Uani 1 1 d . U . . .
H6 H 0.523036 0.810044 0.232547 0.131 Uiso 1 1 calc R U . . .
O2 O 0.7477(4) 0.6758(3) 0.3492(9) 0.138(3) Uani 1 1 d D U . . .
N3 N 0.8150(4) 0.5479(3) 0.3606(9) 0.104(3) Uani 1 1 d . U . . .
H3A H 0.805794 0.556942 0.306824 0.125 Uiso 1 1 calc R U . . .
N4 N 0.5609(4) 0.7702(3) 0.3640(11) 0.108(3) Uani 1 1 d . U . . .
H4A H 0.574526 0.764282 0.311582 0.129 Uiso 1 1 calc R U . . .
C20 C 0.7000(2) 0.63884(17) 0.4368(7) 0.144(4) Uani 1 1 d DG U . . .
C29 C 0.7406(3) 0.6428(2) 0.3906(7) 0.125(4) Uani 1 1 d DG U . . .
C28 C 0.7719(2) 0.6151(2) 0.3963(7) 0.128(4) Uani 1 1 d G U . . .
H28 H 0.799031 0.617779 0.365382 0.154 Uiso 1 1 calc R U . . .
C27 C 0.7627(2) 0.5834(2) 0.4481(6) 0.115(4) Uani 1 1 d G U . . .
C26 C 0.72222(19) 0.57937(15) 0.4942(5) 0.116(4) Uani 1 1 d G U . . .
C21 C 0.69087(19) 0.60711(16) 0.4886(5) 0.125(4) Uani 1 1 d DG U . . .
C22 C 0.6503(2) 0.6031(2) 0.5348(7) 0.146(5) Uani 1 1 d G U . . .
H22 H 0.629369 0.621669 0.531008 0.176 Uiso 1 1 calc R U . . .
C23 C 0.6412(3) 0.5714(3) 0.5866(8) 0.151(5) Uani 1 1 d G U . . .
H23 H 0.614057 0.568701 0.617455 0.182 Uiso 1 1 calc R U . . .
C24 C 0.6725(3) 0.5436(2) 0.5922(7) 0.151(5) Uani 1 1 d G U . . .
C25 C 0.7130(3) 0.54764(17) 0.5460(7) 0.128(4) Uani 1 1 d G U . . .
H25 H 0.734021 0.529077 0.549792 0.153 Uiso 1 1 calc R U . . .
O7 O 0.8710(5) 0.5936(4) 0.2373(12) 0.196(5) Uani 1 1 d D U . . .
C32 C 0.7948(6) 0.5580(5) 0.4485(13) 0.134(4) Uani 1 1 d . U . . .
C30 C 0.7912(5) 0.6861(4) 0.3294(15) 0.137(5) Uani 1 1 d D U . . .
H30A H 0.801611 0.673532 0.272034 0.165 Uiso 1 1 calc R U . . .
H30B H 0.810125 0.679427 0.383191 0.165 Uiso 1 1 calc R U . . .
C33 C 0.8685(4) 0.5085(5) 0.2914(15) 0.124(5) Uani 1 1 d . U . . .
H33 H 0.857351 0.511174 0.229053 0.149 Uiso 1 1 calc R U . . .
O1 O 0.8110(4) 0.5419(3) 0.5271(9) 0.125(3) Uani 1 1 d . U . . .
C8 C 0.6066(2) 0.7272(2) 0.4379(7) 0.130(4) Uani 1 1 d G U . . .
C9 C 0.6041(3) 0.7000(3) 0.3678(7) 0.136(4) Uani 1 1 d G U . . .
H9 H 0.582020 0.700903 0.320983 0.163 Uiso 1 1 calc R U . . .
C10 C 0.6346(3) 0.6716(2) 0.3676(6) 0.130(4) Uani 1 1 d DG U . . .
C11 C 0.6675(2) 0.67029(18) 0.4375(6) 0.121(4) Uani 1 1 d DG U . . .
C12 C 0.6701(2) 0.69749(17) 0.5077(5) 0.126(4) Uani 1 1 d DG U . . .
C13 C 0.6396(2) 0.72597(17) 0.5079(6) 0.119(4) Uani 1 1 d G U . . .
C14 C 0.6421(3) 0.7532(2) 0.5780(7) 0.149(5) Uani 1 1 d G U . . .
H14 H 0.621700 0.772230 0.578177 0.178 Uiso 1 1 calc R U . . .
C15 C 0.6751(4) 0.7519(3) 0.6480(7) 0.169(6) Uani 1 1 d G U . . .
C16 C 0.7055(3) 0.7234(3) 0.6478(7) 0.185(7) Uani 1 1 d G U . . .
H16 H 0.727610 0.722560 0.694548 0.222 Uiso 1 1 calc R U . . .
C17 C 0.7030(3) 0.6962(3) 0.5776(7) 0.159(5) Uani 1 1 d G U . . .
H17 H 0.723423 0.677156 0.577451 0.191 Uiso 1 1 calc R U . . .
O8 O 0.8972(5) 0.6499(3) 0.3189(12) 0.184(5) Uani 1 1 d D U . . .
C7 C 0.5704(5) 0.7570(4) 0.4369(16) 0.109(4) Uani 1 1 d . U . . .
O3 O 0.6352(5) 0.6436(4) 0.2882(12) 0.170(4) Uani 1 1 d D U . . .
Cl2 Cl 0.6759(3) 0.7802(2) 0.7493(7) 0.207(3) Uani 1 1 d . . . . .
C31 C 0.7929(4) 0.7244(4) 0.3146(19) 0.216(11) Uani 1 1 d D U . . .
H31A H 0.822795 0.731584 0.300978 0.324 Uiso 1 1 calc R U . . .
H31B H 0.774325 0.730886 0.260974 0.324 Uiso 1 1 calc R U . . .
H31C H 0.782816 0.736765 0.371824 0.324 Uiso 1 1 calc R U . . .
O5 O 0.9073(8) 0.5897(5) 0.4025(12) 0.266(7) Uani 1 1 d D U . . .
C18 C 0.5946(7) 0.6355(6) 0.2413(17) 0.171(6) Uani 1 1 d D U . . .
H18A H 0.586659 0.655660 0.199058 0.205 Uiso 1 1 calc R U . . .
H18B H 0.571516 0.632908 0.289519 0.205 Uiso 1 1 calc R U . . .
C19 C 0.5978(12) 0.5989(8) 0.180(3) 0.274(15) Uani 1 1 d D U . . .
H19A H 0.569954 0.594151 0.148867 0.411 Uiso 1 1 calc R U . . .
H19B H 0.620337 0.601513 0.131033 0.411 Uiso 1 1 calc R U . . .
H19C H 0.605208 0.578782 0.221407 0.411 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8511(4) 0.5067(6) 0.003(2) 0.184(6) Uani 0.5 1 d D U P A -1
O9 O 0.8416(10) 0.4750(7) 0.069(3) 0.205(11) Uani 0.5 1 d D U P A -1
O10 O 0.8847(12) 0.4939(11) -0.070(3) 0.257(14) Uani 0.5 1 d D U P A -1
O12 O 0.8672(10) 0.5395(7) 0.058(2) 0.208(10) Uani 0.5 1 d D U P A -1
O11 O 0.8106(9) 0.5180(9) -0.053(3) 0.229(13) Uani 0.5 1 d D U P A -1
O6 O 0.9512(5) 0.6044(7) 0.2580(19) 0.343(11) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N2 2.133(13) 4_566 ?
Zn2 N2 2.133(13) . ?
Zn2 N1 2.122(8) . ?
Zn2 N1 2.122(8) 4_566 ?
Zn2 O1 2.243(10) 4_566 ?
Zn2 O1 2.243(10) . ?
Zn1 O4 2.206(9) 3_656 ?
Zn1 O4 2.206(10) . ?
Zn1 N6 2.093(7) . ?
Zn1 N6 2.093(7) 3_656 ?
Zn1 N5 2.065(12) 3_656 ?
Zn1 N5 2.065(12) . ?
Cl4 O7 1.526(11) . ?
Cl4 O8 1.515(11) . ?
Cl4 O5 1.525(12) . ?
Cl4 O6 1.531(13) . ?
Cl1 C24 1.728(9) . ?
O4 C7 1.21(2) . ?
N6 C5 1.3900 . ?
N6 C1 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.448(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
N2 N3 1.395(16) . ?
N2 C33 1.24(2) . ?
N5 C6 1.186(18) . ?
N5 N4 1.462(16) . ?
N1 C38 1.3900 . ?
N1 C34 1.3900 . ?
C38 C37 1.3900 . ?
C38 C33 1.459(16) 4_566 ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
O2 C29 1.350(13) . ?
O2 C30 1.396(15) . ?
N3 H3A 0.8600 . ?
N3 C32 1.41(2) . ?
N4 H4A 0.8600 . ?
N4 C7 1.154(19) . ?
C20 C29 1.3900 . ?
C20 C21 1.3900 . ?
C20 C11 1.512(10) . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C27 C32 1.34(2) . ?
C26 C21 1.3900 . ?
C26 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C32 O1 1.328(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.413(15) . ?
C33 H33 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C7 1.542(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 O3 1.499(17) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 Cl2 1.741(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
O3 C18 1.421(17) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.590(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl3 O9 1.506(15) . ?
Cl3 O10 1.506(15) . ?
Cl3 O12 1.505(15) . ?
Cl3 O11 1.511(15) . ?

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
N2 Zn2 N2 157.8(6) 4_566 . ?
N2 Zn2 O1 75.1(5) 4_566 4_566 ?
N2 Zn2 O1 89.1(4) . 4_566 ?
N2 Zn2 O1 89.1(4) 4_566 . ?
N2 Zn2 O1 75.1(5) . . ?
N1 Zn2 N2 121.5(4) . . ?
N1 Zn2 N2 121.5(4) 4_566 4_566 ?
N1 Zn2 N2 75.0(5) 4_566 . ?
N1 Zn2 N2 75.0(5) . 4_566 ?
N1 Zn2 N1 93.5(5) . 4_566 ?
N1 Zn2 O1 149.4(4) 4_566 . ?
N1 Zn2 O1 149.4(4) . 4_566 ?
N1 Zn2 O1 96.6(4) . . ?
N1 Zn2 O1 96.6(4) 4_566 4_566 ?
O1 Zn2 O1 89.2(5) . 4_566 ?
O4 Zn1 O4 87.0(5) 3_656 . ?
N6 Zn1 O4 88.4(4) 3_656 . ?
N6 Zn1 O4 147.2(4) 3_656 3_656 ?
N6 Zn1 O4 147.2(4) . . ?
N6 Zn1 O4 88.4(4) . 3_656 ?
N6 Zn1 N6 111.9(5) . 3_656 ?
N5 Zn1 O4 73.8(5) 3_656 3_656 ?
N5 Zn1 O4 95.4(4) 3_656 . ?
N5 Zn1 O4 95.4(4) . 3_656 ?
N5 Zn1 O4 73.8(5) . . ?
N5 Zn1 N6 114.4(4) 3_656 . ?
N5 Zn1 N6 74.3(4) 3_656 3_656 ?
N5 Zn1 N6 114.4(4) . 3_656 ?
N5 Zn1 N6 74.3(4) . . ?
N5 Zn1 N5 165.4(6) . 3_656 ?
O7 Cl4 O6 108.2(11) . . ?
O8 Cl4 O7 109.0(8) . . ?
O8 Cl4 O5 110.8(10) . . ?
O8 Cl4 O6 108.9(11) . . ?
O5 Cl4 O7 112.6(12) . . ?
O5 Cl4 O6 107.2(11) . . ?
C7 O4 Zn1 111.6(11) . . ?
C5 N6 Zn1 114.5(5) . . ?
C5 N6 C1 120.0 . . ?
C1 N6 Zn1 124.9(5) . . ?
N6 C5 C4 120.0 . . ?
N6 C5 C6 112.9(10) . . ?
C4 C5 C6 126.8(10) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
N6 C1 H1 120.0 . . ?
C2 C1 N6 120.0 . . ?
C2 C1 H1 120.0 . . ?
N3 N2 Zn2 114.3(9) . . ?
C33 N2 Zn2 116.3(12) . . ?
C33 N2 N3 128.0(14) . . ?
C6 N5 Zn1 122.5(10) . . ?
C6 N5 N4 127.1(13) . . ?
N4 N5 Zn1 110.3(10) . . ?
C38 N1 Zn2 115.5(6) . . ?
C38 N1 C34 120.0 . . ?
C34 N1 Zn2 124.5(6) . . ?
N1 C38 C37 120.0 . . ?
N1 C38 C33 111.8(11) . 4_566 ?
C37 C38 C33 128.1(11) . 4_566 ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
N1 C34 H34 120.0 . . ?
C35 C34 N1 120.0 . . ?
C35 C34 H34 120.0 . . ?
C5 C6 H6 122.2 . . ?
N5 C6 C5 115.5(14) . . ?
N5 C6 H6 122.2 . . ?
C29 O2 C30 118.3(11) . . ?
N2 N3 H3A 120.2 . . ?
N2 N3 C32 119.5(12) . . ?
C32 N3 H3A 120.2 . . ?
N5 N4 H4A 120.7 . . ?
C7 N4 N5 118.5(14) . . ?
C7 N4 H4A 120.7 . . ?
C29 C20 C11 119.8(4) . . ?
C21 C20 C11 120.0(4) . . ?
O2 C29 C20 115.4(7) . . ?
O2 C29 C28 124.4(7) . . ?
C20 C29 C28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 120.0 . . ?
C32 C27 C28 115.7(9) . . ?
C32 C27 C26 124.3(9) . . ?
C27 C26 C21 120.0 . . ?
C27 C26 C25 120.0 . . ?
C21 C26 C25 120.0 . . ?
C26 C21 C20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C26 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 Cl1 116.1(5) . . ?
C23 C24 C25 120.0 . . ?
C25 C24 Cl1 123.7(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C32 N3 119.4(13) . . ?
O1 C32 N3 115.4(15) . . ?
O2 C30 H30A 109.8 . . ?
O2 C30 H30B 109.8 . . ?
O2 C30 C31 109.3(13) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N2 C33 C38 118.0(16) . 4_566 ?
N2 C33 H33 121.0 . . ?
C38 C33 H33 121.0 4_566 . ?
C32 O1 Zn2 115.3(10) . . ?
C9 C8 C7 117.3(9) . . ?
C13 C8 C7 122.7(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 O3 121.4(7) . . ?
C11 C10 O3 118.4(7) . . ?
C10 C11 C20 119.2(5) . . ?
C12 C11 C20 120.8(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C17 120.0 . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C8 120.0 . . ?
C14 C13 C8 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 Cl2 123.3(6) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 Cl2 115.9(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
O4 C7 C8 115.7(16) . . ?
N4 C7 O4 124.8(16) . . ?
N4 C7 C8 118.6(17) . . ?
C18 O3 C10 117.6(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C18 H18A 109.3 . . ?
O3 C18 H18B 109.3 . . ?
O3 C18 C19 111.5(18) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 Cl3 O10 107.5(17) . . ?
O9 Cl3 O11 111.7(17) . . ?
O10 Cl3 O11 106.6(18) . . ?
O12 Cl3 O9 111.5(17) . . ?
O12 Cl3 O10 111.6(17) . . ?
O12 Cl3 O11 107.8(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 N2 N3 C32 5.8(13) . . . . ?
Zn2 N2 C33 C38 -22(2) . . . 4_566 ?
Zn2 N1 C38 C37 177.7(6) . . . . ?
Zn2 N1 C38 C33 -6.0(9) . . . 4_566 ?
Zn2 N1 C34 C35 -177.5(6) . . . . ?
Zn1 O4 C7 N4 -11.6(19) . . . . ?
Zn1 O4 C7 C8 179.3(8) . . . . ?
Zn1 N6 C5 C4 171.5(5) . . . . ?
Zn1 N6 C5 C6 -3.4(9) . . . . ?
Zn1 N6 C1 C2 -170.6(6) . . . . ?
Zn1 N5 C6 C5 -3.4(17) . . . . ?
Zn1 N5 N4 C7 -0.5(15) . . . . ?
Cl1 C24 C25 C26 174.8(8) . . . . ?
N6 C5 C4 C3 0.0 . . . . ?
N6 C5 C6 N5 4.4(15) . . . . ?
C5 N6 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 N5 -170.2(9) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N6 0.0 . . . . ?
C1 N6 C5 C4 0.0 . . . . ?
C1 N6 C5 C6 -174.9(9) . . . . ?
N2 N3 C32 C27 176.2(10) . . . . ?
N2 N3 C32 O1 -1.4(18) . . . . ?
N5 N4 C7 O4 9(2) . . . . ?
N5 N4 C7 C8 177.5(9) . . . . ?
N1 C38 C37 C36 0.0 . . . . ?
C38 N1 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 N1 0.0 . . . . ?
C34 N1 C38 C37 0.0 . . . . ?
C34 N1 C38 C33 176.4(9) . . . 4_566 ?
C6 C5 C4 C3 174.2(10) . . . . ?
C6 N5 N4 C7 -177.1(15) . . . . ?
O2 C29 C28 C27 174.1(10) . . . . ?
N3 N2 C33 C38 172.8(17) . . . 4_566 ?
N3 C32 O1 Zn2 -3.6(15) . . . . ?
N4 N5 C6 C5 172.9(9) . . . . ?
C20 C29 C28 C27 0.0 . . . . ?
C20 C21 C22 C23 180.0 . . . . ?
C20 C11 C12 C13 -179.2(5) . . . . ?
C20 C11 C12 C17 0.8(5) . . . . ?
C29 O2 C30 C31 -162.4(16) . . . . ?
C29 C20 C21 C26 0.0 . . . . ?
C29 C20 C21 C22 180.0 . . . . ?
C29 C20 C11 C10 95.2(5) . . . . ?
C29 C20 C11 C12 -85.6(5) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C29 C28 C27 C32 179.3(6) . . . . ?
C28 C27 C26 C21 0.0 . . . . ?
C28 C27 C26 C25 180.0 . . . . ?
C28 C27 C32 N3 -48.0(13) . . . . ?
C28 C27 C32 O1 129.3(13) . . . . ?
C27 C26 C21 C20 0.0 . . . . ?
C27 C26 C21 C22 180.0 . . . . ?
C27 C26 C25 C24 180.0 . . . . ?
C27 C32 O1 Zn2 179.0(10) . . . . ?
C26 C27 C32 N3 131.3(11) . . . . ?
C26 C27 C32 O1 -51.4(15) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C21 C20 C29 O2 -174.7(9) . . . . ?
C21 C20 C29 C28 0.0 . . . . ?
C21 C20 C11 C10 -89.9(5) . . . . ?
C21 C20 C11 C12 89.4(6) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 Cl1 -175.1(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C25 C26 C21 C20 180.0 . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C32 C27 C26 C21 -179.2(7) . . . . ?
C32 C27 C26 C25 0.8(7) . . . . ?
C30 O2 C29 C20 159.8(12) . . . . ?
C30 O2 C29 C28 -14.6(18) . . . . ?
C33 N2 N3 C32 171.7(14) . . . . ?
C33 C38 C37 C36 -175.7(10) 4_566 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 O3 -174.7(9) . . . . ?
C8 C13 C14 C15 180.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C13 C14 180.0 . . . . ?
C9 C8 C7 O4 123.9(12) . . . . ?
C9 C8 C7 N4 -45.9(15) . . . . ?
C9 C10 C11 C20 179.3(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 O3 C18 -29.5(18) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C17 180.0 . . . . ?
C10 O3 C18 C19 -165(2) . . . . ?
C11 C20 C29 O2 0.3(8) . . . . ?
C11 C20 C29 C28 175.0(7) . . . . ?
C11 C20 C21 C26 -174.9(7) . . . . ?
C11 C20 C21 C22 5.1(7) . . . . ?
C11 C10 O3 C18 155.8(14) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 180.0 . . . . ?
C11 C12 C17 C16 180.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 C7 O4 -53.1(15) . . . . ?
C13 C8 C7 N4 137.1(12) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 Cl2 -169.6(8) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C8 180.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C7 C8 C9 C10 -177.1(10) . . . . ?
C7 C8 C13 C12 176.9(10) . . . . ?
C7 C8 C13 C14 -3.1(10) . . . . ?
O3 C10 C11 C20 -5.9(9) . . . . ?
O3 C10 C11 C12 174.8(9) . . . . ?
Cl2 C15 C16 C17 170.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.070 -0.866 -0.487 8673.7 1109.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
