# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_241031e_huang_p1_ntfzn10mg_0m
_database_code_depnum_ccdc_archive 'CCDC 2500189'
loop_
_audit_author_name
_audit_author_address
'Chen Huoqing'
;guangzhou university
China
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H84 N16 O4 Zn2'
_chemical_formula_sum            'C116 H88 N16 O4 Zn2'
_chemical_formula_weight         1900.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2790(6)
_cell_length_b                   14.4078(7)
_cell_length_c                   18.5179(10)
_cell_angle_alpha                94.031(2)
_cell_angle_beta                 94.828(2)
_cell_angle_gamma                108.342(2)
_cell_volume                     3333.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      44.69
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38427
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        45.081
_diffrn_reflns_theta_max         45.081
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8  venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5177
_reflns_number_total             8029
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8029
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1318
_refine_ls_restrained_S_all      1.771
_refine_ls_shift/su_max          1.286
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4454
_refine_ls_wR_factor_ref         0.4641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01R-C023 \\sim C01R-C0
 with sigma of 0.02
 O022-C021 \\sim O0-C1
 with sigma of 0.02
 C7-C2 \\sim C7A-C2A
 with sigma of 0.04
 C023-C7 \\sim C0-C7A
 with sigma of 0.02
 C02L-C59 \\sim C02M-C59A
 with sigma of 0.04
 C023-C2 \\sim C0-C2A
 with sigma of 0.02
 C025-O022 \\sim C3-O0
 with sigma of 0.02
 C023-C59 \\sim C0-C59A
 with sigma of 0.04
 C7-C02L \\sim C7A-C02M
 with sigma of 0.02
 C02L-C021 \\sim C02M-C1
 with sigma of 0.02
 C021-C2 \\sim C1-C2A
 with sigma of 0.04
 C021-C59 \\sim C1-C59A
 with sigma of 0.02
 C023-C02L \\sim C0-C02M
 with sigma of 0.04
 C7-C021 \\sim C7A-C1
 with sigma of 0.04
 C59-C2 \\sim C59A-C2A
 with sigma of 0.02
 C025-C021 \\sim C3-C1
 with sigma of 0.04
 C01R-C7 \\sim C01R-C7A
 with sigma of 0.04
 C01R-C2 \\sim C01R-C2A
 with sigma of 0.04
 O022-C02L \\sim O0-C02M
 with sigma of 0.04
 O022-C59 \\sim O0-C59A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C023 \\sim C2 \\sim C59 \\sim C021 \\sim O022 \\sim C025 \\sim C02L \\sim C7:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C02L, C021, O022, C025, C59, C2, C023, C7, C01P, C01C, C01R, C01H, C015, N00A,
  C01I, C024, C027, C01Y, C01M, N00F, C00N, C019, C016, C00R, N007, C00O
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N009, N00B, C00M, C00T, C00V, C00W, C00Y, C01S, C01W, C01E, C012, C013, C018,
 C01U, C01Z, C010, C00D, C00I, C00U, C00H, N006, C00E, C00L, C00P, C014, C00S,
 N005, C00G, N008, C00X, C01A, C01D, C01J, C01N, O004, C00C, C00K, C00Z, C01F,
 C01K, C011, C017
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, C7A, C02M, C1, C59A, C2A, O0, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C025, O022, C021, C02L, C7, C023, C2, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C0)=Sof(C7A)=Sof(H7A)=Sof(C02M)=Sof(H02M)=Sof(C1)=Sof(C59A)=Sof(H59A)=
 Sof(C2A)=Sof(H2A)=Sof(O0)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(C025)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(O022)=Sof(C023)=Sof(C7)=Sof(H7)=
 Sof(C02L)=Sof(H02L)=Sof(C021)=Sof(C59)=Sof(H59)=Sof(C2)=Sof(H2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01W(H01A,H01B), C018(H01L,H01O)
6.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C01P(H01P),
 C01U(H01U), C01Y(H01Y), C01Z(H01Z), C01A(H01C), C01D(H01D), C01F(H01F),
 C01H(H01H), C01J(H01J), C01K(H01K), C01M(H01M), C01N(H01N), C013(H013),
 C016(H016), C019(H019), C7(H7), C02L(H02L), C59(H59), C2(H2), C024(H024),
 C027(H027), C7A(H7A), C02M(H02M), C59A(H59A), C2A(H2A)
6.c Fitted hexagon refined as free rotating group:
 C023(C7,C02L,C021,C59,C2), C0(C7A,C02M,C1,C59A,C2A)
6.d Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C017(H01E,H01G,H01I), C3(H3A,H3B,H3C)
;
_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
Zn01 Zn 0.70397(11) 0.24315(9) 0.75909(7) 0.0588(6) Uani 1 1 d . . . . .
O004 O 0.4626(5) 1.4274(4) 0.5646(3) 0.0582(16) Uani 1 1 d . . . . .
N005 N 0.3227(6) 0.8801(5) 0.3127(4) 0.0480(17) Uani 1 1 d . . . . .
N006 N 0.4607(6) 0.7902(5) 0.2945(4) 0.056(2) Uani 1 1 d . . . . .
N007 N 0.7572(5) 0.3757(5) 0.7037(4) 0.0491(17) Uani 1 1 d . . . . .
N008 N 0.1467(6) 0.7853(5) 0.2319(4) 0.0560(19) Uani 1 1 d . . . . .
C025 C 0.646(3) 0.8859(17) 1.1138(14) 0.145(3) Uani 0.658(13) 1 d D U P A 1
H02A H 0.623856 0.882592 1.061606 0.218 Uiso 0.658(13) 1 calc R U P A 1
H02B H 0.717516 0.933961 1.125938 0.218 Uiso 0.658(13) 1 calc R U P A 1
H02C H 0.595434 0.905939 1.141730 0.218 Uiso 0.658(13) 1 calc R U P A 1
N009 N 0.9928(6) 0.6387(6) 0.4021(5) 0.0643(19) Uani 1 1 d . . . . .
N00A N 0.7010(7) 0.3533(6) 0.8353(4) 0.066(2) Uani 1 1 d . . . . .
N00B N 0.9608(7) 0.6849(6) 0.3549(5) 0.067(2) Uani 1 1 d . . . . .
C00C C 0.3327(8) 1.2893(6) 0.4916(5) 0.053(2) Uani 1 1 d . . . . .
H00C H 0.278246 1.318025 0.497709 0.063 Uiso 1 1 calc R U . . .
C00D C 0.6265(7) 0.7594(6) 0.3181(4) 0.0443(19) Uani 1 1 d . . . . .
C00E C 0.5265(7) 0.7373(6) 0.2856(5) 0.051(2) Uani 1 1 d . . . . .
H00E H 0.499824 0.678747 0.253174 0.061 Uiso 1 1 calc R U . . .
N00F N 0.6594(6) 0.1717(6) 0.8579(4) 0.065(2) Uani 1 1 d . . . . .
C00I C 0.6020(7) 0.9026(7) 0.3733(5) 0.054(2) Uani 1 1 d . . . . .
H00I H 0.629826 0.964047 0.402334 0.065 Uiso 1 1 calc R U . . .
C00K C 0.3069(8) 1.2000(7) 0.4508(5) 0.053(2) Uani 1 1 d . . . . .
H00K H 0.235852 1.168203 0.428867 0.064 Uiso 1 1 calc R U . . .
C00M C 0.8919(7) 0.5507(7) 0.4951(5) 0.055(2) Uani 1 1 d . . . . .
H00M H 0.915422 0.610631 0.526032 0.066 Uiso 1 1 calc R U . . .
C00G C 0.2457(7) 0.9239(6) 0.3147(5) 0.048(2) Uani 1 1 d . . . . .
C00H C 0.4944(7) 0.8691(6) 0.3406(4) 0.0457(19) Uani 1 1 d . . . . .
C00L C 0.4184(7) 0.9249(6) 0.3507(4) 0.0465(19) Uani 1 1 d . . . . .
C00N C 0.7494(8) 0.4548(7) 0.7377(5) 0.059(2) Uani 1 1 d . . . . .
C00O C 0.7819(7) 0.3805(6) 0.6308(4) 0.051(2) Uani 1 1 d . . . . .
H00O H 0.785600 0.322872 0.604559 0.061 Uiso 1 1 calc R U . . .
C00P C 0.4418(7) 1.0123(6) 0.3948(5) 0.048(2) Uani 1 1 d . . . . .
H00P H 0.509249 1.039766 0.423064 0.058 Uiso 1 1 calc R U . . .
C00R C 0.8000(7) 0.4611(7) 0.5980(5) 0.053(2) Uani 1 1 d . . . . .
C00S C 0.2636(8) 1.0118(7) 0.3570(5) 0.055(2) Uani 1 1 d . . . . .
H00S H 0.207791 1.039688 0.359053 0.066 Uiso 1 1 calc R U . . .
C00T C 0.8006(8) 0.3788(7) 0.4735(5) 0.060(2) Uani 1 1 d . . . . .
H00T H 0.756335 0.319439 0.488684 0.072 Uiso 1 1 calc R U . . .
C00U C 0.6636(7) 0.8457(6) 0.3625(5) 0.056(2) Uani 1 1 d . . . . .
H00U H 0.734421 0.865891 0.386241 0.067 Uiso 1 1 calc R U . . .
C00V C 0.8305(7) 0.4629(7) 0.5206(5) 0.055(2) Uani 1 1 d . . . . .
C00W C 0.7921(8) 0.7118(7) 0.3366(5) 0.057(2) Uani 1 1 d . . . . .
H00W H 0.824488 0.770404 0.368349 0.068 Uiso 1 1 calc R U . . .
C00X C 0.1426(7) 0.8676(7) 0.2701(5) 0.054(2) Uani 1 1 d . . . . .
C00Y C 0.9174(7) 0.5481(7) 0.4244(5) 0.054(2) Uani 1 1 d . . . . .
C00Z C 0.4310(8) 1.3368(6) 0.5229(5) 0.051(2) Uani 1 1 d . . . . .
C01P C 0.7101(10) 0.5226(9) 0.8581(6) 0.087(3) Uani 1 1 d . . . . .
H01P H 0.723313 0.586631 0.842939 0.105 Uiso 1 1 calc R U . . .
C01R C 0.6796(11) 0.5009(10) 0.9317(6) 0.092(3) Uani 1 1 d D . . . .
C01S C 0.8061(10) 0.5675(9) 0.2742(6) 0.089(3) Uani 1 1 d . . . . .
C01U C 0.6962(12) 0.5367(10) 0.2529(9) 0.130(6) Uani 1 1 d . . . . .
H01U H 0.660287 0.471323 0.231681 0.156 Uiso 1 1 calc R U . . .
C01W C 0.8660(14) 0.4980(12) 0.2513(7) 0.126(5) Uani 1 1 d . . . . .
H01A H 0.813712 0.441564 0.220614 0.151 Uiso 1 1 calc R U . . .
H01B H 0.918526 0.532745 0.219315 0.151 Uiso 1 1 calc R U . . .
C01Y C 0.6247(16) 0.0350(11) 0.9354(7) 0.140(6) Uani 1 1 d . . . . .
H01Y H 0.613266 -0.032706 0.940150 0.168 Uiso 1 1 calc R U . . .
C01Z C 0.6427(11) 0.5986(9) 0.2622(8) 0.122(6) Uani 1 1 d . . . . .
H01Z H 0.571422 0.581692 0.239839 0.146 Uiso 1 1 calc R U . . .
C01A C 0.0571(8) 0.8981(8) 0.2652(6) 0.072(3) Uani 1 1 d . . . . .
H01C H 0.055645 0.953738 0.295262 0.086 Uiso 1 1 calc R U . . .
C01C C 0.7181(8) 0.4509(8) 0.8151(5) 0.066(2) Uani 1 1 d . . . . .
C01D C 0.0605(8) 0.7298(8) 0.1854(6) 0.073(3) Uani 1 1 d . . . . .
H01D H 0.060175 0.670129 0.159921 0.088 Uiso 1 1 calc R U . . .
C01E C 0.8490(9) 0.6488(8) 0.3225(5) 0.066(2) Uani 1 1 d . . . . .
C01F C 0.4912(8) 1.2042(6) 0.4737(6) 0.067(3) Uani 1 1 d . . . . .
H01F H 0.546749 1.176429 0.469119 0.080 Uiso 1 1 calc R U . . .
C01H C 0.6653(11) 0.4079(10) 0.9477(6) 0.096(4) Uani 1 1 d . . . . .
H01H H 0.646918 0.391690 0.994802 0.115 Uiso 1 1 calc R U . . .
C01I C 0.6625(10) 0.2324(9) 0.9187(6) 0.086(3) Uani 1 1 d . . . . .
C01J C -0.0287(9) 0.8464(8) 0.2153(6) 0.078(3) Uani 1 1 d . . . . .
H01J H -0.088182 0.869310 0.208561 0.094 Uiso 1 1 calc R U . . .
C01K C 0.5101(8) 1.2986(7) 0.5140(7) 0.080(3) Uani 1 1 d . . . . .
H01K H 0.580528 1.334954 0.534981 0.096 Uiso 1 1 calc R U . . .
C01M C 0.6407(10) 0.0759(9) 0.8664(6) 0.083(3) Uani 1 1 d . . . . .
H01M H 0.637817 0.032463 0.824684 0.100 Uiso 1 1 calc R U . . .
C01N C -0.0293(8) 0.7639(8) 0.1759(5) 0.069(3) Uani 1 1 d . . . . .
H01N H -0.089263 0.728519 0.142062 0.083 Uiso 1 1 calc R U . . .
C010 C 0.6900(8) 0.6909(7) 0.3055(5) 0.060(2) Uani 1 1 d . . . . .
C011 C 0.3866(7) 1.1558(7) 0.4416(5) 0.057(2) Uani 1 1 d . . . . .
C012 C 0.8922(8) 0.4636(7) 0.3772(5) 0.056(2) Uani 1 1 d . . . . .
C013 C 0.8319(8) 0.3779(7) 0.4064(5) 0.063(2) Uani 1 1 d . . . . .
H013 H 0.812776 0.316706 0.377183 0.075 Uiso 1 1 calc R U . . .
C014 C 0.3638(8) 1.0604(7) 0.3973(5) 0.057(2) Uani 1 1 d . . . . .
C015 C 0.6753(9) 0.3392(8) 0.9019(5) 0.075(3) Uani 1 1 d . . . . .
C016 C 0.7959(9) 0.5480(7) 0.6360(5) 0.071(3) Uani 1 1 d . . . . .
H016 H 0.811465 0.607050 0.612996 0.085 Uiso 1 1 calc R U . . .
C017 C 0.3926(9) 1.4809(8) 0.5643(6) 0.077(3) Uani 1 1 d . . . . .
H01E H 0.371602 1.490113 0.513928 0.115 Uiso 1 1 calc R U . . .
H01G H 0.427503 1.545241 0.592045 0.115 Uiso 1 1 calc R U . . .
H01I H 0.329025 1.445453 0.586516 0.115 Uiso 1 1 calc R U . . .
C018 C 0.9204(9) 0.4593(8) 0.3021(5) 0.068(3) Uani 1 1 d . . . . .
H01L H 0.997783 0.494596 0.303226 0.081 Uiso 1 1 calc R U . . .
H01O H 0.908267 0.389648 0.284816 0.081 Uiso 1 1 calc R U . . .
C019 C 0.7691(9) 0.5474(7) 0.7068(5) 0.073(3) Uani 1 1 d . . . . .
H019 H 0.763962 0.604267 0.733368 0.088 Uiso 1 1 calc R U . . .
O022 O 0.648(2) 0.7999(15) 1.1300(9) 0.145(3) Uani 0.658(13) 1 d D U P A 1
C023 C 0.6760(15) 0.5897(10) 0.9769(7) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
C7 C 0.6359(16) 0.6611(12) 0.9517(6) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
H7 H 0.618887 0.661742 0.900939 0.174 Uiso 0.658(13) 1 calc R U P A 1
C02L C 0.6206(17) 0.7316(11) 1.0009(8) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
H02L H 0.593152 0.780452 0.983649 0.174 Uiso 0.658(13) 1 calc R U P A 1
C021 C 0.6454(16) 0.7307(11) 1.0752(7) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
C59 C 0.6856(16) 0.6593(13) 1.1004(6) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
H59 H 0.702573 0.658637 1.151171 0.174 Uiso 0.658(13) 1 calc R U P A 1
C2 C 0.7009(16) 0.5888(12) 1.0512(8) 0.145(3) Uani 0.658(13) 1 d DG U P A 1
H2 H 0.728309 0.539926 1.068463 0.174 Uiso 0.658(13) 1 calc R U P A 1
C024 C 0.6488(12) 0.2051(10) 0.9852(6) 0.103(4) Uani 1 1 d . . . . .
H024 H 0.652898 0.251511 1.025307 0.123 Uiso 1 1 calc R U . . .
C027 C 0.6271(13) 0.1014(11) 0.9943(7) 0.122(5) Uani 1 1 d . . . . .
H027 H 0.614594 0.078932 1.040794 0.146 Uiso 1 1 calc R U . . .
C0 C 0.6702(16) 0.5715(13) 0.9881(8) 0.065(7) Uani 0.342(13) 1 d DG . P A 2
C7A C 0.7177(17) 0.6720(14) 0.9863(11) 0.101(11) Uani 0.342(13) 1 d DG . P A 2
H7A H 0.768043 0.695578 0.952875 0.122 Uiso 0.342(13) 1 calc R U P A 2
C02M C 0.692(2) 0.7381(11) 1.0335(13) 0.107(12) Uani 0.342(13) 1 d DG . P A 2
H02M H 0.723983 0.806775 1.032296 0.128 Uiso 0.342(13) 1 calc R U P A 2
C1 C 0.6179(19) 0.7036(13) 1.0825(10) 0.084(9) Uani 0.342(13) 1 d DG . P A 2
C59A C 0.5704(19) 0.6031(14) 1.0843(11) 0.085(9) Uani 0.342(13) 1 d DG . P A 2
H59A H 0.520088 0.579487 1.117733 0.102 Uiso 0.342(13) 1 calc R U P A 2
C2A C 0.597(2) 0.5370(11) 1.0371(11) 0.107(12) Uani 0.342(13) 1 d DG . P A 2
H2A H 0.564147 0.468289 1.038312 0.128 Uiso 0.342(13) 1 calc R U P A 2
O0 O 0.576(2) 0.7553(16) 1.1296(12) 0.091(8) Uani 0.342(13) 1 d D . P A 2
C3 C 0.626(4) 0.851(2) 1.1432(17) 0.085(11) Uani 0.342(13) 1 d D . P A 2
H3A H 0.634710 0.880835 1.097176 0.127 Uiso 0.342(13) 1 calc R U P A 2
H3B H 0.696823 0.862034 1.169668 0.127 Uiso 0.342(13) 1 calc R U P A 2
H3C H 0.584833 0.881141 1.172878 0.127 Uiso 0.342(13) 1 calc R U P A 2


_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 N005 2.058(7) 2_666 ?
Zn01 N006 2.214(7) 2_666 ?
Zn01 N007 2.179(8) . ?
Zn01 N008 2.143(8) 2_666 ?
Zn01 N00A 2.061(8) . ?
Zn01 N00F 2.196(8) . ?
O004 C00Z 1.391(10) . ?
O004 C017 1.383(11) . ?
N005 C00G 1.363(11) . ?
N005 C00L 1.340(10) . ?
N006 C00E 1.340(11) . ?
N006 C00H 1.303(10) . ?
N007 C00N 1.299(10) . ?
N007 C00O 1.417(11) . ?
N008 C00X 1.356(11) . ?
N008 C01D 1.361(11) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C025 O022 1.30(2) . ?
N009 N00B 1.259(10) . ?
N009 C00Y 1.484(12) . ?
N00A C01C 1.434(13) . ?
N00A C015 1.319(12) . ?
N00B C01E 1.468(13) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.373(12) . ?
C00C C00Z 1.328(12) . ?
C00D C00E 1.341(12) . ?
C00D C00U 1.366(11) . ?
C00D C010 1.505(12) . ?
C00E H00E 0.9500 . ?
N00F C01I 1.366(13) . ?
N00F C01M 1.347(13) . ?
C00I H00I 0.9500 . ?
C00I C00H 1.422(12) . ?
C00I C00U 1.345(12) . ?
C00K H00K 0.9500 . ?
C00K C011 1.413(12) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.410(13) . ?
C00M C00Y 1.379(12) . ?
C00G C00S 1.383(12) . ?
C00G C00X 1.493(12) . ?
C00H C00L 1.491(12) . ?
C00L C00P 1.384(11) . ?
C00N C01C 1.526(13) . ?
C00N C019 1.444(14) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.313(12) . ?
C00P H00P 0.9500 . ?
C00P C014 1.416(12) . ?
C00R C00V 1.522(13) . ?
C00R C016 1.411(12) . ?
C00S H00S 0.9500 . ?
C00S C014 1.411(13) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.370(12) . ?
C00T C013 1.343(12) . ?
C00U H00U 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01E 1.377(13) . ?
C00W C010 1.360(13) . ?
C00X C01A 1.339(13) . ?
C00Y C012 1.379(12) . ?
C00Z C01K 1.347(13) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.482(15) . ?
C01P C01C 1.296(13) . ?
C01R C01H 1.351(16) . ?
C01R C023 1.494(14) . ?
C01R C0 1.446(15) . ?
C01S C01U 1.398(17) . ?
C01S C01W 1.522(15) . ?
C01S C01E 1.356(15) . ?
C01U H01U 0.9500 . ?
C01U C01Z 1.313(16) . ?
C01W H01A 0.9900 . ?
C01W H01B 0.9900 . ?
C01W C018 1.389(15) . ?
C01Y H01Y 0.9500 . ?
C01Y C01M 1.448(16) . ?
C01Y C027 1.391(17) . ?
C01Z H01Z 0.9500 . ?
C01Z C010 1.430(14) . ?
C01A H01C 0.9500 . ?
C01A C01J 1.377(13) . ?
C01D H01D 0.9500 . ?
C01D C01N 1.429(14) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.443(13) . ?
C01F C011 1.401(13) . ?
C01H H01H 0.9500 . ?
C01H C015 1.305(14) . ?
C01I C015 1.551(16) . ?
C01I C024 1.328(15) . ?
C01J H01J 0.9500 . ?
C01J C01N 1.348(14) . ?
C01K H01K 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C011 C014 1.481(12) . ?
C012 C013 1.416(13) . ?
C012 C018 1.472(13) . ?
C013 H013 0.9500 . ?
C016 H016 0.9500 . ?
C016 C019 1.388(13) . ?
C017 H01E 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01L 0.9900 . ?
C018 H01O 0.9900 . ?
C019 H019 0.9500 . ?
O022 C021 1.365(14) . ?
C023 C7 1.3900 . ?
C023 C2 1.3900 . ?
C7 H7 0.9500 . ?
C7 C02L 1.3900 . ?
C02L H02L 0.9500 . ?
C02L C021 1.3900 . ?
C021 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C2 1.3900 . ?
C2 H2 0.9500 . ?
C024 H024 0.9500 . ?
C024 C027 1.454(17) . ?
C027 H027 0.9500 . ?
C0 C7A 1.3900 . ?
C0 C2A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C02M 1.3900 . ?
C02M H02M 0.9500 . ?
C02M C1 1.3900 . ?
C1 C59A 1.3900 . ?
C1 O0 1.373(16) . ?
C59A H59A 0.9500 . ?
C59A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
O0 C3 1.33(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Zn01 N006 74.4(3) 2_666 2_666 ?
N005 Zn01 N007 110.5(3) 2_666 . ?
N005 Zn01 N008 75.9(3) 2_666 2_666 ?
N005 Zn01 N00F 99.1(3) 2_666 . ?
N007 Zn01 N006 90.7(3) . 2_666 ?
N007 Zn01 N00F 150.3(3) . . ?
N008 Zn01 N006 150.1(3) 2_666 2_666 ?
N008 Zn01 N007 96.7(3) 2_666 . ?
N008 Zn01 N00F 91.4(3) 2_666 . ?
N00A Zn01 N005 168.9(3) . 2_666 ?
N00A Zn01 N006 97.2(3) . 2_666 ?
N00A Zn01 N007 76.3(3) . . ?
N00A Zn01 N008 112.7(3) . 2_666 ?
N00A Zn01 N00F 74.2(3) . . ?
N00F Zn01 N006 96.5(3) . 2_666 ?
C017 O004 C00Z 118.2(7) . . ?
C00G N005 Zn01 119.0(5) . 2_666 ?
C00L N005 Zn01 121.5(6) . 2_666 ?
C00L N005 C00G 119.0(7) . . ?
C00E N006 Zn01 127.1(5) . 2_666 ?
C00H N006 Zn01 115.0(6) . 2_666 ?
C00H N006 C00E 118.0(7) . . ?
C00N N007 Zn01 115.5(6) . . ?
C00N N007 C00O 117.3(8) . . ?
C00O N007 Zn01 126.4(5) . . ?
C00X N008 Zn01 117.3(6) . 2_666 ?
C00X N008 C01D 119.4(8) . . ?
C01D N008 Zn01 123.0(7) . 2_666 ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
O022 C025 H02A 109.5 . . ?
O022 C025 H02B 109.6 . . ?
O022 C025 H02C 109.4 . . ?
N00B N009 C00Y 119.9(8) . . ?
C01C N00A Zn01 119.9(6) . . ?
C015 N00A Zn01 124.2(8) . . ?
C015 N00A C01C 115.7(8) . . ?
N009 N00B C01E 119.7(9) . . ?
C00K C00C H00C 118.8 . . ?
C00Z C00C H00C 118.8 . . ?
C00Z C00C C00K 122.4(9) . . ?
C00E C00D C00U 115.5(8) . . ?
C00E C00D C010 120.5(8) . . ?
C00U C00D C010 124.0(8) . . ?
N006 C00E C00D 126.1(8) . . ?
N006 C00E H00E 116.9 . . ?
C00D C00E H00E 117.0 . . ?
C01I N00F Zn01 116.4(7) . . ?
C01M N00F Zn01 126.4(7) . . ?
C01M N00F C01I 116.8(9) . . ?
C00H C00I H00I 120.6 . . ?
C00U C00I H00I 120.6 . . ?
C00U C00I C00H 118.8(8) . . ?
C00C C00K H00K 120.2 . . ?
C00C C00K C011 119.6(9) . . ?
C011 C00K H00K 120.2 . . ?
C00V C00M H00M 120.6 . . ?
C00Y C00M H00M 120.6 . . ?
C00Y C00M C00V 118.9(8) . . ?
N005 C00G C00S 121.1(8) . . ?
N005 C00G C00X 114.3(7) . . ?
C00S C00G C00X 124.5(8) . . ?
N006 C00H C00I 119.9(8) . . ?
N006 C00H C00L 116.7(7) . . ?
C00I C00H C00L 123.2(7) . . ?
N005 C00L C00H 112.2(7) . . ?
N005 C00L C00P 123.0(8) . . ?
C00P C00L C00H 124.8(8) . . ?
N007 C00N C01C 118.6(9) . . ?
N007 C00N C019 124.0(9) . . ?
C019 C00N C01C 117.3(8) . . ?
N007 C00O H00O 118.5 . . ?
C00R C00O N007 123.0(8) . . ?
C00R C00O H00O 118.5 . . ?
C00L C00P H00P 120.4 . . ?
C00L C00P C014 119.2(8) . . ?
C014 C00P H00P 120.4 . . ?
C00O C00R C00V 120.6(8) . . ?
C00O C00R C016 119.7(9) . . ?
C016 C00R C00V 119.7(9) . . ?
C00G C00S H00S 119.6 . . ?
C00G C00S C014 120.7(9) . . ?
C014 C00S H00S 119.6 . . ?
C00V C00T H00T 119.0 . . ?
C013 C00T H00T 119.0 . . ?
C013 C00T C00V 122.0(10) . . ?
C00D C00U H00U 119.3 . . ?
C00I C00U C00D 121.4(9) . . ?
C00I C00U H00U 119.3 . . ?
C00M C00V C00R 121.3(8) . . ?
C00T C00V C00M 117.5(9) . . ?
C00T C00V C00R 121.1(9) . . ?
C01E C00W H00W 119.7 . . ?
C010 C00W H00W 119.7 . . ?
C010 C00W C01E 120.6(9) . . ?
N008 C00X C00G 112.9(8) . . ?
C01A C00X N008 123.5(9) . . ?
C01A C00X C00G 123.5(9) . . ?
C00M C00Y N009 117.5(8) . . ?
C00M C00Y C012 124.5(9) . . ?
C012 C00Y N009 117.1(8) . . ?
C00C C00Z O004 125.3(8) . . ?
C00C C00Z C01K 120.0(9) . . ?
C01K C00Z O004 114.6(8) . . ?
C01R C01P H01P 121.3 . . ?
C01C C01P H01P 121.3 . . ?
C01C C01P C01R 117.4(11) . . ?
C01P C01R C023 112.5(12) . . ?
C01H C01R C01P 116.0(10) . . ?
C01H C01R C023 131.4(12) . . ?
C01H C01R C0 118.2(12) . . ?
C0 C01R C01P 125.7(13) . . ?
C01U C01S C01W 117.0(12) . . ?
C01E C01S C01U 118.3(11) . . ?
C01E C01S C01W 124.0(12) . . ?
C01S C01U H01U 120.1 . . ?
C01Z C01U C01S 119.7(12) . . ?
C01Z C01U H01U 120.2 . . ?
C01S C01W H01A 106.9 . . ?
C01S C01W H01B 106.9 . . ?
H01A C01W H01B 106.7 . . ?
C018 C01W C01S 121.8(10) . . ?
C018 C01W H01A 106.8 . . ?
C018 C01W H01B 106.9 . . ?
C01M C01Y H01Y 122.3 . . ?
C027 C01Y H01Y 122.2 . . ?
C027 C01Y C01M 115.5(13) . . ?
C01U C01Z H01Z 119.4 . . ?
C01U C01Z C010 121.2(11) . . ?
C010 C01Z H01Z 119.4 . . ?
C00X C01A H01C 120.9 . . ?
C00X C01A C01J 118.1(10) . . ?
C01J C01A H01C 121.0 . . ?
N00A C01C C00N 108.8(8) . . ?
C01P C01C N00A 123.8(10) . . ?
C01P C01C C00N 127.3(11) . . ?
N008 C01D H01D 120.9 . . ?
N008 C01D C01N 118.2(9) . . ?
C01N C01D H01D 120.9 . . ?
C00W C01E N00B 114.4(9) . . ?
C01S C01E N00B 124.5(10) . . ?
C01S C01E C00W 120.5(10) . . ?
C01K C01F H01F 121.8 . . ?
C011 C01F H01F 121.8 . . ?
C011 C01F C01K 116.4(9) . . ?
C01R C01H H01H 118.3 . . ?
C015 C01H C01R 123.4(12) . . ?
C015 C01H H01H 118.3 . . ?
N00F C01I C015 112.7(9) . . ?
C024 C01I N00F 125.7(12) . . ?
C024 C01I C015 121.4(10) . . ?
C01A C01J H01J 119.5 . . ?
C01N C01J C01A 120.9(11) . . ?
C01N C01J H01J 119.5 . . ?
C00Z C01K C01F 122.1(9) . . ?
C00Z C01K H01K 118.9 . . ?
C01F C01K H01K 118.9 . . ?
N00F C01M C01Y 124.0(11) . . ?
N00F C01M H01M 118.0 . . ?
C01Y C01M H01M 118.0 . . ?
C01D C01N H01N 120.1 . . ?
C01J C01N C01D 119.7(9) . . ?
C01J C01N H01N 120.2 . . ?
C00W C010 C00D 122.0(8) . . ?
C00W C010 C01Z 117.3(9) . . ?
C01Z C010 C00D 120.6(9) . . ?
C00K C011 C014 122.0(8) . . ?
C01F C011 C00K 119.5(8) . . ?
C01F C011 C014 118.5(8) . . ?
C00Y C012 C013 113.8(8) . . ?
C00Y C012 C018 125.2(9) . . ?
C013 C012 C018 121.0(8) . . ?
C00T C013 C012 123.1(9) . . ?
C00T C013 H013 118.4 . . ?
C012 C013 H013 118.4 . . ?
C00P C014 C011 121.1(8) . . ?
C00S C014 C00P 116.7(8) . . ?
C00S C014 C011 122.1(8) . . ?
N00A C015 C01I 111.3(9) . . ?
C01H C015 N00A 123.6(12) . . ?
C01H C015 C01I 125.1(10) . . ?
C00R C016 H016 119.9 . . ?
C019 C016 C00R 120.1(10) . . ?
C019 C016 H016 119.9 . . ?
O004 C017 H01E 109.5 . . ?
O004 C017 H01G 109.5 . . ?
O004 C017 H01I 109.5 . . ?
H01E C017 H01G 109.5 . . ?
H01E C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
C01W C018 C012 116.6(9) . . ?
C01W C018 H01L 108.1 . . ?
C01W C018 H01O 108.1 . . ?
C012 C018 H01L 108.1 . . ?
C012 C018 H01O 108.1 . . ?
H01L C018 H01O 107.3 . . ?
C00N C019 H019 122.1 . . ?
C016 C019 C00N 115.9(8) . . ?
C016 C019 H019 122.1 . . ?
C025 O022 C021 119.1(18) . . ?
C7 C023 C01R 125.2(10) . . ?
C7 C023 C2 120.0 . . ?
C2 C023 C01R 114.0(10) . . ?
C023 C7 H7 120.0 . . ?
C023 C7 C02L 120.0 . . ?
C02L C7 H7 120.0 . . ?
C7 C02L H02L 120.0 . . ?
C7 C02L C021 120.0 . . ?
C021 C02L H02L 120.0 . . ?
O022 C021 C02L 127.8(12) . . ?
O022 C021 C59 111.8(12) . . ?
C59 C021 C02L 120.0 . . ?
C021 C59 H59 120.0 . . ?
C021 C59 C2 120.0 . . ?
C2 C59 H59 120.0 . . ?
C023 C2 H2 120.0 . . ?
C59 C2 C023 120.0 . . ?
C59 C2 H2 120.0 . . ?
C01I C024 H024 121.2 . . ?
C01I C024 C027 117.5(11) . . ?
C027 C024 H024 121.2 . . ?
C01Y C027 C024 120.4(12) . . ?
C01Y C027 H027 119.8 . . ?
C024 C027 H027 119.8 . . ?
C7A C0 C01R 121.7(13) . . ?
C7A C0 C2A 120.0 . . ?
C2A C0 C01R 117.4(13) . . ?
C0 C7A H7A 120.0 . . ?
C0 C7A C02M 120.0 . . ?
C02M C7A H7A 120.0 . . ?
C7A C02M H02M 120.0 . . ?
C1 C02M C7A 120.0 . . ?
C1 C02M H02M 120.0 . . ?
C02M C1 C59A 120.0 . . ?
O0 C1 C02M 129.3(14) . . ?
O0 C1 C59A 110.5(15) . . ?
C1 C59A H59A 120.0 . . ?
C2A C59A C1 120.0 . . ?
C2A C59A H59A 120.0 . . ?
C0 C2A H2A 120.0 . . ?
C59A C2A C0 120.0 . . ?
C59A C2A H2A 120.0 . . ?
C3 O0 C1 117(2) . . ?
O0 C3 H3A 109.6 . . ?
O0 C3 H3B 109.3 . . ?
O0 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 N005 C00G C00S -174.0(7) 2_666 . . . ?
Zn01 N005 C00G C00X 7.9(10) 2_666 . . . ?
Zn01 N005 C00L C00H -6.4(10) 2_666 . . . ?
Zn01 N005 C00L C00P 174.5(6) 2_666 . . . ?
Zn01 N006 C00E C00D 179.3(7) 2_666 . . . ?
Zn01 N006 C00H C00I -174.4(7) 2_666 . . . ?
Zn01 N006 C00H C00L 0.1(10) 2_666 . . . ?
Zn01 N007 C00N C01C 7.4(11) . . . . ?
Zn01 N007 C00N C019 -172.8(8) . . . . ?
Zn01 N007 C00O C00R 170.8(7) . . . . ?
Zn01 N008 C00X C00G -1.7(10) 2_666 . . . ?
Zn01 N008 C00X C01A 174.8(8) 2_666 . . . ?
Zn01 N008 C01D C01N -170.8(7) 2_666 . . . ?
Zn01 N00A C01C C00N -6.7(11) . . . . ?
Zn01 N00A C01C C01P 175.0(9) . . . . ?
Zn01 N00A C015 C01H -174.2(9) . . . . ?
Zn01 N00A C015 C01I 7.5(13) . . . . ?
Zn01 N00F C01I C015 11.5(12) . . . . ?
Zn01 N00F C01I C024 -173.1(11) . . . . ?
Zn01 N00F C01M C01Y 171.9(11) . . . . ?
O004 C00Z C01K C01F 178.6(9) . . . . ?
N005 C00G C00S C014 2.4(14) . . . . ?
N005 C00G C00X N008 -3.8(11) . . . . ?
N005 C00G C00X C01A 179.8(9) . . . . ?
N005 C00L C00P C014 -3.7(14) . . . . ?
N006 C00H C00L N005 3.8(12) . . . . ?
N006 C00H C00L C00P -177.1(8) . . . . ?
N007 C00N C01C N00A -0.9(12) . . . . ?
N007 C00N C01C C01P 177.4(11) . . . . ?
N007 C00N C019 C016 1.1(15) . . . . ?
N007 C00O C00R C00V 177.6(7) . . . . ?
N007 C00O C00R C016 0.5(14) . . . . ?
N008 C00X C01A C01J -4.2(16) . . . . ?
N008 C01D C01N C01J -3.1(16) . . . . ?
C025 O022 C021 C02L -14(4) . . . . ?
C025 O022 C021 C59 158(3) . . . . ?
N009 N00B C01E C00W 116.9(10) . . . . ?
N009 N00B C01E C01S -72.0(14) . . . . ?
N009 C00Y C012 C013 171.8(8) . . . . ?
N009 C00Y C012 C018 -10.0(14) . . . . ?
N00B N009 C00Y C00M -113.6(10) . . . . ?
N00B N009 C00Y C012 76.7(11) . . . . ?
C00C C00K C011 C01F -0.6(14) . . . . ?
C00C C00K C011 C014 -179.1(8) . . . . ?
C00C C00Z C01K C01F -2.8(17) . . . . ?
C00E N006 C00H C00I 7.0(13) . . . . ?
C00E N006 C00H C00L -178.5(8) . . . . ?
C00E C00D C00U C00I 1.3(14) . . . . ?
C00E C00D C010 C00W 178.9(9) . . . . ?
C00E C00D C010 C01Z -3.7(16) . . . . ?
N00F C01I C015 N00A -12.1(14) . . . . ?
N00F C01I C015 C01H 169.7(12) . . . . ?
N00F C01I C024 C027 -1(2) . . . . ?
C00I C00H C00L N005 178.1(8) . . . . ?
C00I C00H C00L C00P -2.9(14) . . . . ?
C00K C00C C00Z O004 179.7(8) . . . . ?
C00K C00C C00Z C01K 1.3(15) . . . . ?
C00K C011 C014 C00P -173.4(8) . . . . ?
C00K C011 C014 C00S 5.1(15) . . . . ?
C00M C00Y C012 C013 2.9(14) . . . . ?
C00M C00Y C012 C018 -178.8(9) . . . . ?
C00G N005 C00L C00H -178.0(7) . . . . ?
C00G N005 C00L C00P 2.9(13) . . . . ?
C00G C00S C014 C00P -3.1(14) . . . . ?
C00G C00S C014 C011 178.3(9) . . . . ?
C00G C00X C01A C01J 171.9(9) . . . . ?
C00H N006 C00E C00D -2.3(15) . . . . ?
C00H C00I C00U C00D 3.3(14) . . . . ?
C00H C00L C00P C014 177.3(8) . . . . ?
C00L N005 C00G C00S -2.2(13) . . . . ?
C00L N005 C00G C00X 179.7(7) . . . . ?
C00L C00P C014 C00S 3.7(13) . . . . ?
C00L C00P C014 C011 -177.7(8) . . . . ?
C00N N007 C00O C00R 2.1(13) . . . . ?
C00O N007 C00N C01C 177.4(8) . . . . ?
C00O N007 C00N C019 -2.9(13) . . . . ?
C00O C00R C00V C00M -152.9(9) . . . . ?
C00O C00R C00V C00T 26.0(14) . . . . ?
C00O C00R C016 C019 -2.3(15) . . . . ?
C00R C016 C019 C00N 1.5(15) . . . . ?
C00S C00G C00X N008 178.2(8) . . . . ?
C00S C00G C00X C01A 1.7(15) . . . . ?
C00U C00D C00E N006 -2.0(14) . . . . ?
C00U C00D C010 C00W -1.9(15) . . . . ?
C00U C00D C010 C01Z 175.5(11) . . . . ?
C00U C00I C00H N006 -7.6(14) . . . . ?
C00U C00I C00H C00L 178.3(8) . . . . ?
C00V C00M C00Y N009 -172.8(8) . . . . ?
C00V C00M C00Y C012 -4.0(15) . . . . ?
C00V C00R C016 C019 -179.4(9) . . . . ?
C00V C00T C013 C012 -4.1(16) . . . . ?
C00X N008 C01D C01N 3.2(14) . . . . ?
C00X C00G C00S C014 -179.7(9) . . . . ?
C00X C01A C01J C01N 4.2(17) . . . . ?
C00Y N009 N00B C01E 0.1(12) . . . . ?
C00Y C00M C00V C00R 179.9(8) . . . . ?
C00Y C00M C00V C00T 0.9(13) . . . . ?
C00Y C012 C013 C00T 1.1(14) . . . . ?
C00Y C012 C018 C01W -71.2(16) . . . . ?
C00Z C00C C00K C011 0.4(14) . . . . ?
C01P C01R C01H C015 -1(2) . . . . ?
C01P C01R C023 C7 40.4(18) . . . . ?
C01P C01R C023 C2 -149.5(11) . . . . ?
C01P C01R C0 C7A -19(2) . . . . ?
C01P C01R C0 C2A 150.0(15) . . . . ?
C01R C01P C01C N00A -1.1(17) . . . . ?
C01R C01P C01C C00N -179.2(10) . . . . ?
C01R C01H C015 N00A 0(2) . . . . ?
C01R C01H C015 C01I 178.3(12) . . . . ?
C01R C023 C7 C02L 169.5(17) . . . . ?
C01R C023 C2 C59 -170.6(15) . . . . ?
C01R C0 C7A C02M 168.3(17) . . . . ?
C01R C0 C2A C59A -168.8(16) . . . . ?
C01S C01U C01Z C010 -11(3) . . . . ?
C01S C01W C018 C012 18(2) . . . . ?
C01U C01S C01W C018 -119.2(17) . . . . ?
C01U C01S C01E N00B 174.3(12) . . . . ?
C01U C01S C01E C00W -15.1(19) . . . . ?
C01U C01Z C010 C00D -177.7(14) . . . . ?
C01U C01Z C010 C00W 0(2) . . . . ?
C01W C01S C01U C01Z -170.7(14) . . . . ?
C01W C01S C01E N00B 4.9(19) . . . . ?
C01W C01S C01E C00W 175.5(11) . . . . ?
C01A C01J C01N C01D -0.7(17) . . . . ?
C01C N00A C015 C01H 0.2(16) . . . . ?
C01C N00A C015 C01I -178.1(8) . . . . ?
C01C C00N C019 C016 -179.1(9) . . . . ?
C01C C01P C01R C01H 1.5(18) . . . . ?
C01C C01P C01R C023 178.4(12) . . . . ?
C01C C01P C01R C0 177.7(14) . . . . ?
C01D N008 C00X C00G -176.0(8) . . . . ?
C01D N008 C00X C01A 0.5(14) . . . . ?
C01E C00W C010 C00D -178.3(8) . . . . ?
C01E C00W C010 C01Z 4.2(16) . . . . ?
C01E C01S C01U C01Z 19(2) . . . . ?
C01E C01S C01W C018 50(2) . . . . ?
C01F C011 C014 C00P 8.1(14) . . . . ?
C01F C011 C014 C00S -173.4(9) . . . . ?
C01H C01R C023 C7 -143.3(15) . . . . ?
C01H C01R C023 C2 27(2) . . . . ?
C01H C01R C0 C7A 157.6(15) . . . . ?
C01H C01R C0 C2A -33.8(19) . . . . ?
C01I N00F C01M C01Y -0.4(19) . . . . ?
C01I C024 C027 C01Y 2(2) . . . . ?
C01K C01F C011 C00K -0.8(15) . . . . ?
C01K C01F C011 C014 177.8(9) . . . . ?
C01M N00F C01I C015 -175.3(10) . . . . ?
C01M N00F C01I C024 0.1(19) . . . . ?
C01M C01Y C027 C024 -2(2) . . . . ?
C010 C00D C00E N006 177.3(8) . . . . ?
C010 C00D C00U C00I -178.0(9) . . . . ?
C010 C00W C01E N00B 175.1(9) . . . . ?
C010 C00W C01E C01S 3.6(16) . . . . ?
C011 C01F C01K C00Z 2.5(17) . . . . ?
C013 C00T C00V C00M 3.0(14) . . . . ?
C013 C00T C00V C00R -176.1(9) . . . . ?
C013 C012 C018 C01W 106.9(14) . . . . ?
C015 N00A C01C C00N 178.7(8) . . . . ?
C015 N00A C01C C01P 0.3(16) . . . . ?
C015 C01I C024 C027 174.2(12) . . . . ?
C016 C00R C00V C00M 24.2(13) . . . . ?
C016 C00R C00V C00T -156.9(9) . . . . ?
C017 O004 C00Z C00C -11.5(13) . . . . ?
C017 O004 C00Z C01K 167.0(9) . . . . ?
C018 C012 C013 C00T -177.2(9) . . . . ?
C019 C00N C01C N00A 179.3(8) . . . . ?
C019 C00N C01C C01P -2.4(17) . . . . ?
O022 C021 C59 C2 -172.9(18) . . . . ?
C023 C01R C01H C015 -177.3(14) . . . . ?
C023 C7 C02L C021 0.0 . . . . ?
C7 C023 C2 C59 0.0 . . . . ?
C7 C02L C021 O022 172(2) . . . . ?
C7 C02L C021 C59 0.0 . . . . ?
C02L C021 C59 C2 0.0 . . . . ?
C021 C59 C2 C023 0.0 . . . . ?
C2 C023 C7 C02L 0.0 . . . . ?
C024 C01I C015 N00A 172.3(12) . . . . ?
C024 C01I C015 C01H -6(2) . . . . ?
C027 C01Y C01M N00F 2(2) . . . . ?
C0 C01R C01H C015 -177.7(14) . . . . ?
C0 C7A C02M C1 0.0 . . . . ?
C7A C0 C2A C59A 0.0 . . . . ?
C7A C02M C1 C59A 0.0 . . . . ?
C7A C02M C1 O0 -175(3) . . . . ?
C02M C1 C59A C2A 0.0 . . . . ?
C02M C1 O0 C3 -16(4) . . . . ?
C1 C59A C2A C0 0.0 . . . . ?
C59A C1 O0 C3 168(3) . . . . ?
C2A C0 C7A C02M 0.0 . . . . ?
O0 C1 C59A C2A 176(2) . . . . ?

_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 -0.999 -0.356 0.161 1412.3 515.2 ?

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