# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_QPF-2
_database_code_depnum_ccdc_archive 'CCDC 2374475'
loop_
_audit_author_name
_audit_author_address
'Chuantao Hou'
;Qingdao University
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_shelxt              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
 Calculated sin(theta_max)/wavelength = 0.4792
RESPONSE: Due to the massive cell and the large structural voids in QPF-2, 
the diffraction data was only observed upon to 1.04 Ang resolution.
;
_vrf_PLAT084_shelxt              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report
RESPONSE: This alert may contribute to the low crystal quality.
;
_vrf_PLAT241_shelxt              
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C4 and C5 Check 
RESPONSE: This alert may contribute to the low crystal quality.
;
_vrf_PLAT242_shelxt              
;
PROBLEM: Low   'MainMol' Ueq as Compared to Neighbors of Zn6 and C7 Check 
RESPONSE: This alert may contribute to the low crystal quality.
;
_vrf_PLAT420_shelxt              
;
PROBLEM:  D-H Bond Without Acceptor       
RESPONSE: The residual electron density map shows that there are large pores 
in the crystal. Therefore, there is no acceptor for the hydrogen in O9-O14 for the 
water molecules.
;
# end Validation Reply Form

_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        QPF-2
_chemical_formula_moiety         'C192 H114 N16 O41 Zn12, 1[C3H7NO]'
_chemical_formula_sum            'C195 H121 N17 O42 Zn12'
_chemical_formula_weight         4158.52
_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      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-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                   29.3869(18)
_cell_length_b                   42.172(3)
_cell_length_c                   60.261(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     74682(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      42.738
_cell_measurement_theta_min      2.491
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            150604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        39.999
_diffrn_reflns_theta_max         39.999
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6295
_reflns_number_total             9112
_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       'APEX3 V2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.000049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9112
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.1153
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3348
_refine_ls_wR_factor_ref         0.3607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C6
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: H10A(0.25) H10B(0.25) H11A(0.25) H11B(0.25) H13A(0.25) H13B(0.25)
5.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O13(H13A,H13B), O14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C7(H7), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17), C18(H18), C21(H21), C23(H23), C26(H26), C27(H27), C28(H28), C30(H30),
  C33(H33), C35(H35), C38(H38), C39(H39), C40(H40), C42(H42), C45(H45), C47(H47)
5.c Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79330(5) 0.38161(6) 0.40489(3) 0.2123(10) Uani 1 1 d . . . . .
Zn2 Zn 0.73298(3) 0.32936(3) 0.37363(2) 0.1401(6) Uani 1 1 d . . . . .
Zn3 Zn 0.62778(7) 0.500000 0.500000 0.1379(8) Uani 1 4 d S T P . .
Zn4 Zn 1.000000 0.27043(12) 0.500000 0.2137(19) Uani 1 4 d S T P . .
Zn5 Zn 1.000000 0.500000 0.32149(10) 0.254(2) Uani 1 4 d S T P . .
Zn6 Zn 0.500000 0.250000 0.250000 0.1403(9) Uani 1 4 d S T P . .
O1 O 0.6873(2) 0.35141(19) 0.39059(12) 0.188(3) Uani 1 1 d . . . . .
O2 O 0.7295(3) 0.3826(2) 0.41165(13) 0.195(3) Uani 1 1 d . . . . .
O3 O 0.8151(2) 0.3402(3) 0.41466(11) 0.198(3) Uani 1 1 d . . . . .
O4 O 0.7760(2) 0.3077(2) 0.39347(11) 0.192(3) Uani 1 1 d . . . . .
O5 O 0.8103(2) 0.3838(2) 0.37404(16) 0.199(3) Uani 1 1 d . . . . .
O6 O 0.7666(2) 0.35389(17) 0.35320(13) 0.181(2) Uani 1 1 d . . . . .
O7 O 0.6651(3) 0.3193(2) 0.34137(16) 0.234(4) Uani 1 1 d . . . . .
O8 O 0.71073(14) 0.29110(12) 0.36051(7) 0.1277(15) Uani 1 1 d . . . . .
O9 O 0.8260(5) 0.4122(3) 0.4215(3) 0.382(9) Uani 1 1 d . . . . .
H9A H 0.826483 0.412674 0.435911 0.573 Uiso 1 1 d R U . . .
H9B H 0.843073 0.428054 0.417481 0.573 Uiso 1 1 d R U . . .
O10 O 0.7014(5) 0.500000 0.500000 0.240(8) Uani 1 4 d S T P . .
H10A H 0.719507 0.500000 0.511420 0.359 Uiso 0.5 2 d R U P . .
H10B H 0.719507 0.500000 0.488580 0.359 Uiso 0.5 2 d R U P . .
O11 O 1.000000 0.3277(8) 0.500000 0.315(13) Uani 1 4 d S T P . .
H11A H 1.000000 0.340378 0.511420 0.472 Uiso 0.5 2 d R U P . .
H11B H 1.000000 0.340378 0.488580 0.472 Uiso 0.5 2 d R U P . .
O13 O 1.000000 0.500000 0.3646(6) 0.46(2) Uani 1 4 d S T P . .
H13A H 1.023410 0.500000 0.373410 0.697 Uiso 0.5 2 d R U P . .
H13B H 0.976590 0.500000 0.373410 0.697 Uiso 0.5 2 d R U P . .
O14 O 0.500000 0.1915(5) 0.2427(4) 0.388(12) Uani 1 2 d S T P . .
H14A H 0.500000 0.175512 0.251795 0.581 Uiso 1 2 d R U P . .
H14B H 0.500000 0.182842 0.229545 0.581 Uiso 1 2 d R U P . .
N1 N 0.6181(3) 0.500000 0.46609(17) 0.157(3) Uani 1 2 d S T P . .
N2 N 0.6180(3) 0.4522(3) 0.500000 0.151(3) Uani 1 2 d S T P . .
N3 N 1.000000 0.2658(4) 0.46654(12) 0.198(6) Uani 1 2 d S T P . .
N4 N 0.9309(2) 0.2665(4) 0.500000 0.195(6) Uani 1 2 d S T P . .
N5 N 0.9309(3) 0.500000 0.3207(2) 0.173(4) Uani 1 2 d S T P . .
N6 N 1.000000 0.4516(3) 0.3209(2) 0.169(4) Uani 1 2 d S T P . .
N7 N 0.5686(2) 0.250000 0.250000 0.116(2) Uani 1 2 d S T P . .
N8 N 0.500000 0.2420(2) 0.28331(10) 0.123(3) Uani 1 2 d S T P . .
C1 C 0.6924(4) 0.3736(3) 0.40503(15) 0.165(3) Uani 1 1 d . . . . .
C01C C 0.6156(4) 0.4331(3) 0.4808(3) 0.188(4) Uani 1 1 d . . . . .
C6 C 0.6143(3) 0.4188(2) 0.44137(14) 0.223(6) Uani 1 1 d DG . . . .
C5 C 0.5727(2) 0.4049(3) 0.43622(19) 0.345(11) Uani 1 1 d G U . . .
H5 H 0.545510 0.412711 0.442788 0.414 Uiso 1 1 calc R U . . .
C4 C 0.5709(2) 0.3796(3) 0.42148(19) 0.349(11) Uani 1 1 d G U . . .
H4 H 0.542444 0.370101 0.417960 0.418 Uiso 1 1 calc R U . . .
C3 C 0.6106(3) 0.36817(19) 0.41187(15) 0.250(6) Uani 1 1 d G U . . .
H3 H 0.609375 0.350867 0.401795 0.300 Uiso 1 1 calc R U . . .
C2 C 0.6522(2) 0.3821(2) 0.41702(13) 0.206(5) Uani 1 1 d G . . . .
C7 C 0.6540(2) 0.40736(18) 0.43177(12) 0.161(3) Uani 1 1 d G . . . .
H7 H 0.682439 0.416852 0.435285 0.193 Uiso 1 1 calc R U . . .
C8 C 0.6169(4) 0.4445(4) 0.4595(3) 0.185(5) Uani 1 1 d D . . . .
C9 C 0.6165(4) 0.4752(4) 0.45281(15) 0.173(4) Uani 1 1 d . . . . .
C10 C 0.6157(5) 0.4822(4) 0.4313(2) 0.253(9) Uani 1 1 d . . . . .
H10 H 0.615254 0.468110 0.418994 0.304 Uiso 1 1 calc R U . . .
C11 C 0.6149(4) 0.4014(3) 0.4904(2) 0.234(9) Uani 1 1 d . . . . .
H11 H 0.614538 0.382539 0.481723 0.281 Uiso 1 1 calc R U . . .
C12 C 0.8044(3) 0.3126(5) 0.40780(14) 0.179(5) Uani 1 1 d . . . . .
C13 C 0.8267(3) 0.2861(4) 0.41662(13) 0.172(5) Uani 1 1 d . . . . .
C14 C 0.8598(3) 0.2879(4) 0.43437(13) 0.171(4) Uani 1 1 d . . . . .
H14 H 0.865948 0.307939 0.440954 0.205 Uiso 1 1 calc R U . . .
C15 C 0.8824(3) 0.2621(4) 0.44192(15) 0.174(5) Uani 1 1 d . . . . .
C16 C 0.8723(4) 0.2312(5) 0.4340(2) 0.244(7) Uani 1 1 d . . . . .
H16 H 0.886695 0.213240 0.440360 0.293 Uiso 1 1 calc R U . . .
C17 C 0.8397(4) 0.2272(4) 0.4159(2) 0.236(6) Uani 1 1 d . . . . .
H17 H 0.832792 0.206943 0.409936 0.284 Uiso 1 1 calc R U . . .
C18 C 0.8190(3) 0.2552(4) 0.40768(17) 0.188(5) Uani 1 1 d . . . . .
H18 H 0.798750 0.253341 0.395470 0.225 Uiso 1 1 calc R U . . .
C19 C 0.9183(3) 0.2637(3) 0.45948(12) 0.201(5) Uani 1 1 d . . . . .
C20 C 0.9624(3) 0.2651(4) 0.45290(12) 0.215(6) Uani 1 1 d . . . . .
C21 C 0.9771(3) 0.2656(4) 0.43037(13) 0.242(6) Uani 1 1 d . . . . .
H21 H 0.958019 0.265881 0.417643 0.290 Uiso 1 1 calc R U . . .
C22 C 0.9031(2) 0.2659(3) 0.48179(11) 0.196(5) Uani 1 1 d . . . . .
C23 C 0.8559(3) 0.2639(4) 0.48935(14) 0.244(7) Uani 1 1 d . . . . .
H23 H 0.829773 0.262831 0.480100 0.293 Uiso 1 1 calc R U . . .
C24 C 0.7981(4) 0.3723(3) 0.3557(2) 0.182(4) Uani 1 1 d . . . . .
C25 C 0.8223(3) 0.3855(2) 0.3352(2) 0.161(3) Uani 1 1 d . . . . .
C26 C 0.8119(4) 0.3748(3) 0.3151(3) 0.185(4) Uani 1 1 d . . . . .
H26 H 0.787574 0.360059 0.313671 0.222 Uiso 1 1 calc R U . . .
C27 C 0.8340(5) 0.3837(3) 0.2966(2) 0.204(5) Uani 1 1 d . . . . .
H27 H 0.826430 0.375857 0.282277 0.245 Uiso 1 1 calc R U . . .
C28 C 0.8691(4) 0.4053(3) 0.3002(2) 0.190(4) Uani 1 1 d . . . . .
H28 H 0.886323 0.411967 0.287662 0.229 Uiso 1 1 calc R U . . .
C29 C 0.8801(3) 0.4171(2) 0.3196(2) 0.161(3) Uani 1 1 d . . . . .
C30 C 0.8576(3) 0.4070(2) 0.3376(2) 0.164(3) Uani 1 1 d . . . . .
H30 H 0.865821 0.414474 0.351888 0.196 Uiso 1 1 calc R U . . .
C31 C 0.9172(3) 0.4423(3) 0.32008(19) 0.173(3) Uani 1 1 d . . . . .
C32 C 0.9628(3) 0.4318(3) 0.31997(19) 0.172(4) Uani 1 1 d . . . . .
C33 C 0.9762(3) 0.3998(3) 0.3196(2) 0.199(4) Uani 1 1 d . . . . .
H33 H 0.956777 0.381741 0.319392 0.239 Uiso 1 1 calc R U . . .
C34 C 0.9035(3) 0.4741(3) 0.32012(19) 0.169(3) Uani 1 1 d . . . . .
C35 C 0.8557(3) 0.4846(2) 0.3195(2) 0.193(4) Uani 1 1 d . . . . .
H35 H 0.829625 0.471278 0.319225 0.231 Uiso 1 1 calc R U . . .
C36 C 0.6810(3) 0.2942(3) 0.34622(14) 0.135(2) Uani 1 1 d . . . . .
C37 C 0.6658(2) 0.2643(2) 0.33474(10) 0.1133(19) Uani 1 1 d . . . . .
C38 C 0.6856(3) 0.2373(3) 0.33912(13) 0.146(3) Uani 1 1 d . . . . .
H38 H 0.709566 0.236585 0.349661 0.176 Uiso 1 1 calc R U . . .
C39 C 0.6725(4) 0.2103(3) 0.3289(2) 0.211(5) Uani 1 1 d . . . . .
H39 H 0.686344 0.190711 0.332735 0.254 Uiso 1 1 calc R U . . .
C40 C 0.6379(4) 0.2113(3) 0.31253(18) 0.193(4) Uani 1 1 d . . . . .
H40 H 0.628616 0.192383 0.305309 0.231 Uiso 1 1 calc R U . . .
C41 C 0.6180(2) 0.2395(2) 0.30713(11) 0.128(2) Uani 1 1 d . . . . .
C42 C 0.6320(2) 0.2656(2) 0.31880(11) 0.118(2) Uani 1 1 d . . . . .
H42 H 0.617871 0.285357 0.315819 0.142 Uiso 1 1 calc R U . . .
C43 C 0.5830(2) 0.24133(18) 0.28984(11) 0.121(2) Uani 1 1 d . . . . .
C44 C 0.5374(2) 0.2398(2) 0.29689(9) 0.132(2) Uani 1 1 d . . . . .
C45 C 0.5221(3) 0.2345(3) 0.31899(11) 0.170(4) Uani 1 1 d . . . . .
H45 H 0.541042 0.231435 0.331595 0.204 Uiso 1 1 calc R U . . .
C46 C 0.59729(18) 0.24583(17) 0.26822(9) 0.114(2) Uani 1 1 d . . . . .
C47 C 0.6429(2) 0.2475(2) 0.26131(11) 0.140(3) Uani 1 1 d . . . . .
H47 H 0.668918 0.245447 0.270525 0.167 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.919(7) . ?
Zn1 O3 1.949(11) . ?
Zn1 O5 1.928(9) . ?
Zn1 O9 1.893(8) . ?
Zn2 O1 1.926(6) . ?
Zn2 O4 1.964(7) . ?
Zn2 O6 1.888(7) . ?
Zn2 O8 1.912(5) . ?
Zn3 O10 2.163(14) . ?
Zn3 N1 2.063(10) . ?
Zn3 N1 2.063(10) 18_556 ?
Zn3 N2 2.035(12) . ?
Zn3 N2 2.035(12) 19_565 ?
Zn4 O11 2.42(3) . ?
Zn4 N3 2.026(7) 18_556 ?
Zn4 N3 2.025(7) . ?
Zn4 N4 2.038(7) 3_756 ?
Zn4 N4 2.038(7) . ?
Zn5 O13 2.60(3) . ?
Zn5 N5 2.031(10) . ?
Zn5 N5 2.031(10) 2_765 ?
Zn5 N6 2.042(11) 2_765 ?
Zn5 N6 2.041(11) . ?
Zn6 O14 2.51(2) . ?
Zn6 N7 2.017(6) . ?
Zn6 N7 2.017(6) 21_655 ?
Zn6 N8 2.035(7) . ?
Zn6 N8 2.035(7) 21_655 ?
O1 C1 1.286(10) . ?
O2 C1 1.221(10) . ?
O3 C12 1.275(16) . ?
O4 C12 1.220(10) . ?
O5 C24 1.261(12) . ?
O6 C24 1.217(12) . ?
O7 C36 1.194(10) . ?
O8 C36 1.233(8) . ?
O9 H9A 0.8699 . ?
O9 H9B 0.8708 . ?
O10 H10A 0.8703 . ?
O10 H10B 0.8703 . ?
O11 H11A 0.8707 . ?
O11 H11B 0.8707 . ?
O13 H13A 0.8701 . ?
O13 H13B 0.8701 . ?
O14 H14A 0.8693 . ?
O14 H14B 0.8704 . ?
N1 C9 1.319(13) . ?
N1 C9 1.319(13) 19_565 ?
N2 C01C 1.413(14) . ?
N2 C01C 1.412(14) 18_556 ?
N3 C20 1.378(9) . ?
N3 C20 1.379(9) 20_755 ?
N4 C22 1.369(8) . ?
N4 C22 1.369(8) 18_556 ?
N5 C34 1.357(11) 19_565 ?
N5 C34 1.357(11) . ?
N6 C32 1.375(11) . ?
N6 C32 1.375(11) 20_755 ?
N7 C46 1.395(7) 8 ?
N7 C46 1.395(7) . ?
N8 C44 1.374(7) . ?
N8 C44 1.374(7) 20_655 ?
C1 C2 1.430(11) . ?
C01C C8 1.369(18) . ?
C01C C11 1.458(18) . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.542(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.356(17) . ?
C9 C10 1.329(15) . ?
C10 C10 1.50(3) 19_565 ?
C10 H10 0.9500 . ?
C11 C11 1.16(3) 18_556 ?
C11 H11 0.9500 . ?
C12 C13 1.400(18) . ?
C13 C14 1.448(13) . ?
C13 C18 1.428(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(16) . ?
C15 C16 1.42(2) . ?
C15 C19 1.495(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.460(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(11) . ?
C19 C22 1.420(10) . ?
C20 C21 1.425(11) . ?
C21 C21 1.346(18) 20_755 ?
C21 H21 0.9500 . ?
C22 C23 1.461(12) . ?
C23 C23 1.284(16) 18_556 ?
C23 H23 0.9500 . ?
C24 C25 1.528(16) . ?
C25 C26 1.332(14) . ?
C25 C30 1.383(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.342(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.314(14) . ?
C29 C30 1.337(14) . ?
C29 C31 1.526(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(13) . ?
C31 C34 1.400(13) . ?
C32 C33 1.409(13) . ?
C33 C33 1.40(2) 20_755 ?
C33 H33 0.9500 . ?
C34 C35 1.473(14) . ?
C35 C35 1.298(19) 19_565 ?
C35 H35 0.9500 . ?
C36 C37 1.505(11) . ?
C37 C38 1.308(11) . ?
C37 C42 1.382(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.348(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.418(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.362(12) . ?
C41 C42 1.369(10) . ?
C41 C43 1.466(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.407(9) . ?
C43 C46 1.382(9) . ?
C44 C45 1.423(10) . ?
C45 C45 1.301(15) 20_655 ?
C45 H45 0.9500 . ?
C46 C47 1.404(9) . ?
C47 C47 1.379(14) 8 ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 106.0(4) . . ?
O2 Zn1 O5 117.2(3) . . ?
O5 Zn1 O3 104.4(3) . . ?
O9 Zn1 O2 111.7(5) . . ?
O9 Zn1 O3 106.5(5) . . ?
O9 Zn1 O5 110.2(6) . . ?
O1 Zn2 O4 110.5(3) . . ?
O6 Zn2 O1 116.5(3) . . ?
O6 Zn2 O4 108.4(3) . . ?
O6 Zn2 O8 111.8(3) . . ?
O8 Zn2 O1 112.9(3) . . ?
O8 Zn2 O4 94.5(3) . . ?
N1 Zn3 O10 97.9(3) 18_556 . ?
N1 Zn3 O10 97.9(3) . . ?
N1 Zn3 N1 164.1(5) . 18_556 ?
N2 Zn3 O10 98.1(3) . . ?
N2 Zn3 O10 98.1(3) 19_565 . ?
N2 Zn3 N1 88.88(5) 19_565 . ?
N2 Zn3 N1 88.88(5) . 18_556 ?
N2 Zn3 N1 88.88(5) 19_565 18_556 ?
N2 Zn3 N1 88.88(6) . . ?
N2 Zn3 N2 163.8(5) 19_565 . ?
N3 Zn4 O11 95.5(5) . . ?
N3 Zn4 O11 95.5(5) 18_556 . ?
N3 Zn4 N3 168.9(9) . 18_556 ?
N3 Zn4 N4 89.55(6) . . ?
N3 Zn4 N4 89.55(6) . 3_756 ?
N3 Zn4 N4 89.55(6) 18_556 . ?
N3 Zn4 N4 89.55(6) 18_556 3_756 ?
N4 Zn4 O11 94.7(5) . . ?
N4 Zn4 O11 94.7(5) 3_756 . ?
N4 Zn4 N4 170.6(9) 3_756 . ?
N5 Zn5 O13 91.4(4) . . ?
N5 Zn5 O13 91.4(4) 2_765 . ?
N5 Zn5 N5 177.2(8) 2_765 . ?
N5 Zn5 N6 89.975(14) . 2_765 ?
N5 Zn5 N6 89.975(14) 2_765 2_765 ?
N5 Zn5 N6 89.975(13) 2_765 . ?
N5 Zn5 N6 89.975(14) . . ?
N6 Zn5 O13 91.1(4) . . ?
N6 Zn5 O13 91.1(4) 2_765 . ?
N6 Zn5 N6 177.9(7) . 2_765 ?
N7 Zn6 O14 90.0 . . ?
N7 Zn6 O14 90.000(2) 21_655 . ?
N7 Zn6 N7 180.0 . 21_655 ?
N7 Zn6 N8 90.000(1) . 21_655 ?
N7 Zn6 N8 90.000(1) 21_655 . ?
N7 Zn6 N8 90.000(1) 21_655 21_655 ?
N7 Zn6 N8 90.000(1) . . ?
N8 Zn6 O14 90.6(6) . . ?
N8 Zn6 O14 89.4(6) 21_655 . ?
N8 Zn6 N8 180.0 21_655 . ?
C1 O1 Zn2 129.0(6) . . ?
C1 O2 Zn1 142.8(6) . . ?
C12 O3 Zn1 129.7(8) . . ?
C12 O4 Zn2 142.4(11) . . ?
C24 O5 Zn1 139.0(8) . . ?
C24 O6 Zn2 132.0(9) . . ?
C36 O8 Zn2 116.2(6) . . ?
Zn1 O9 H9A 123.5 . . ?
Zn1 O9 H9B 132.1 . . ?
H9A O9 H9B 104.4 . . ?
Zn3 O10 H10A 127.7 . . ?
Zn3 O10 H10B 127.7 . . ?
H10A O10 H10B 104.5 . . ?
Zn4 O11 H11A 127.8 . . ?
Zn4 O11 H11B 127.8 . . ?
H11A O11 H11B 104.4 . . ?
Zn5 O13 H13A 127.8 . . ?
Zn5 O13 H13B 127.8 . . ?
H13A O13 H13B 104.5 . . ?
Zn6 O14 H14A 130.6 . . ?
Zn6 O14 H14B 124.9 . . ?
H14A O14 H14B 104.5 . . ?
C9 N1 Zn3 127.3(7) . . ?
C9 N1 Zn3 127.3(7) 19_565 . ?
C9 N1 C9 105.2(15) 19_565 . ?
C01C N2 Zn3 124.9(8) . . ?
C01C N2 Zn3 124.9(8) 18_556 . ?
C01C N2 C01C 110.1(16) 18_556 . ?
C20 N3 Zn4 126.6(4) . . ?
C20 N3 Zn4 126.6(4) 20_755 . ?
C20 N3 C20 106.7(8) . 20_755 ?
C22 N4 Zn4 126.6(4) . . ?
C22 N4 Zn4 126.6(4) 18_556 . ?
C22 N4 C22 106.6(7) . 18_556 ?
C34 N5 Zn5 126.5(5) . . ?
C34 N5 Zn5 126.5(5) 19_565 . ?
C34 N5 C34 107.0(11) 19_565 . ?
C32 N6 Zn5 127.3(6) 20_755 . ?
C32 N6 Zn5 127.3(6) . . ?
C32 N6 C32 105.2(11) . 20_755 ?
C46 N7 Zn6 127.1(3) . . ?
C46 N7 Zn6 127.1(3) 8 . ?
C46 N7 C46 105.7(6) 8 . ?
C44 N8 Zn6 126.8(3) . . ?
C44 N8 Zn6 126.8(3) 20_655 . ?
C44 N8 C44 106.4(7) . 20_655 ?
O1 C1 C2 115.3(9) . . ?
O2 C1 O1 123.4(8) . . ?
O2 C1 C2 119.7(8) . . ?
N2 C01C C11 101.5(15) . . ?
C8 C01C N2 124.5(11) . . ?
C8 C01C C11 133.9(14) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 119.9(7) . . ?
C7 C6 C8 119.8(7) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 118.9(7) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C01C C8 C6 114.6(15) . . ?
C9 C8 C01C 127.9(11) . . ?
C9 C8 C6 117.3(14) . . ?
N1 C9 C8 125.2(9) . . ?
N1 C9 C10 114.6(15) . . ?
C10 C9 C8 120.2(14) . . ?
C9 C10 C10 102.8(10) . 19_565 ?
C9 C10 H10 128.6 . . ?
C10 C10 H10 128.6 19_565 . ?
C01C C11 H11 123.3 . . ?
C11 C11 C01C 113.4(9) 18_556 . ?
C11 C11 H11 123.3 18_556 . ?
O3 C12 C13 119.3(9) . . ?
O4 C12 O3 123.6(15) . . ?
O4 C12 C13 117.0(15) . . ?
C12 C13 C14 123.7(13) . . ?
C12 C13 C18 120.7(10) . . ?
C18 C13 C14 115.6(13) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(13) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 121.4(11) . . ?
C14 C15 C19 123.2(14) . . ?
C16 C15 C19 115.3(15) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.5(15) . . ?
C18 C17 H17 121.8 . . ?
C13 C18 H18 118.0 . . ?
C17 C18 C13 124.1(10) . . ?
C17 C18 H18 118.0 . . ?
C20 C19 C15 117.9(7) . . ?
C20 C19 C22 125.1(6) . . ?
C22 C19 C15 116.9(7) . . ?
N3 C20 C21 108.9(6) . . ?
C19 C20 N3 126.4(7) . . ?
C19 C20 C21 124.7(7) . . ?
C20 C21 H21 126.2 . . ?
C21 C21 C20 107.7(5) 20_755 . ?
C21 C21 H21 126.2 20_755 . ?
N4 C22 C19 124.9(6) . . ?
N4 C22 C23 108.5(6) . . ?
C19 C22 C23 126.1(6) . . ?
C22 C23 H23 125.9 . . ?
C23 C23 C22 108.2(4) 18_556 . ?
C23 C23 H23 125.9 18_556 . ?
O5 C24 C25 115.8(12) . . ?
O6 C24 O5 124.6(13) . . ?
O6 C24 C25 119.2(10) . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 C30 119.2(12) . . ?
C30 C25 C24 120.3(12) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.3(11) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 H27 122.8 . . ?
C26 C27 C28 114.4(12) . . ?
C28 C27 H27 122.8 . . ?
C27 C28 H28 117.8 . . ?
C29 C28 C27 124.5(12) . . ?
C29 C28 H28 117.8 . . ?
C28 C29 C30 118.8(11) . . ?
C28 C29 C31 117.1(12) . . ?
C30 C29 C31 124.1(12) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(11) . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C29 117.4(9) . . ?
C34 C31 C29 117.6(8) . . ?
C34 C31 C32 125.0(9) . . ?
N6 C32 C31 124.4(9) . . ?
N6 C32 C33 111.2(9) . . ?
C33 C32 C31 124.4(9) . . ?
C32 C33 H33 126.9 . . ?
C33 C33 C32 106.2(6) 20_755 . ?
C33 C33 H33 126.9 20_755 . ?
N5 C34 C31 126.8(9) . . ?
N5 C34 C35 109.0(9) . . ?
C31 C34 C35 124.2(9) . . ?
C34 C35 H35 126.3 . . ?
C35 C35 C34 107.4(6) 19_565 . ?
C35 C35 H35 126.3 19_565 . ?
O7 C36 O8 122.9(9) . . ?
O7 C36 C37 120.8(7) . . ?
O8 C36 C37 116.3(8) . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 C42 119.4(7) . . ?
C42 C37 C36 120.1(8) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(7) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(10) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 116.7(7) . . ?
C40 C41 C43 121.2(8) . . ?
C42 C41 C43 122.2(8) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 C37 122.9(8) . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C41 116.8(6) . . ?
C46 C43 C41 117.7(6) . . ?
C46 C43 C44 125.4(5) . . ?
N8 C44 C43 125.4(6) . . ?
N8 C44 C45 108.4(6) . . ?
C43 C44 C45 126.2(6) . . ?
C44 C45 H45 125.8 . . ?
C45 C45 C44 108.4(4) 20_655 . ?
C45 C45 H45 125.8 20_655 . ?
N7 C46 C47 109.6(5) . . ?
C43 C46 N7 125.2(5) . . ?
C43 C46 C47 125.1(5) . . ?
C46 C47 H47 126.3 . . ?
C47 C47 C46 107.5(4) 8 . ?
C47 C47 H47 126.3 8 . ?

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
Zn1 O2 C1 O1 17(2) . . . . ?
Zn1 O2 C1 C2 -178.6(9) . . . . ?
Zn1 O3 C12 O4 -2.3(14) . . . . ?
Zn1 O3 C12 C13 176.4(6) . . . . ?
Zn1 O5 C24 O6 0(2) . . . . ?
Zn1 O5 C24 C25 174.0(8) . . . . ?
Zn2 O1 C1 O2 -6.3(18) . . . . ?
Zn2 O1 C1 C2 -171.6(7) . . . . ?
Zn2 O4 C12 O3 -0.3(17) . . . . ?
Zn2 O4 C12 C13 -179.0(7) . . . . ?
Zn2 O6 C24 O5 -14.2(18) . . . . ?
Zn2 O6 C24 C25 172.4(7) . . . . ?
Zn2 O8 C36 O7 -3.5(12) . . . . ?
Zn2 O8 C36 C37 175.9(5) . . . . ?
Zn3 N1 C9 C8 6.5(18) . . . . ?
Zn3 N1 C9 C10 -171.7(8) . . . . ?
Zn3 N2 C01C C8 -4.0(16) . . . . ?
Zn3 N2 C01C C11 172.3(7) . . . . ?
Zn4 N3 C20 C19 -8(2) . . . . ?
Zn4 N3 C20 C21 172.7(12) . . . . ?
Zn4 N4 C22 C19 9(2) . . . . ?
Zn4 N4 C22 C23 -178.0(11) . . . . ?
Zn5 N5 C34 C31 0(2) . . . . ?
Zn5 N5 C34 C35 -179.7(9) . . . . ?
Zn5 N6 C32 C31 -2.3(18) . . . . ?
Zn5 N6 C32 C33 179.5(9) . . . . ?
Zn6 N7 C46 C43 -0.9(9) . . . . ?
Zn6 N7 C46 C47 -179.9(4) . . . . ?
Zn6 N8 C44 C43 -3.1(14) . . . . ?
Zn6 N8 C44 C45 179.2(7) . . . . ?
O1 Zn2 O6 C24 77.7(10) . . . . ?
O1 C1 C2 C3 -4.0(13) . . . . ?
O1 C1 C2 C7 -175.4(8) . . . . ?
O2 C1 C2 C3 -169.9(9) . . . . ?
O2 C1 C2 C7 18.7(15) . . . . ?
O3 C12 C13 C14 4.0(13) . . . . ?
O3 C12 C13 C18 -173.4(9) . . . . ?
O4 Zn2 O6 C24 -47.5(10) . . . . ?
O4 C12 C13 C14 -177.2(8) . . . . ?
O4 C12 C13 C18 5.3(13) . . . . ?
O5 C24 C25 C26 179.7(10) . . . . ?
O5 C24 C25 C30 4.8(15) . . . . ?
O6 C24 C25 C26 -6.3(16) . . . . ?
O6 C24 C25 C30 178.8(10) . . . . ?
O7 C36 C37 C38 175.5(10) . . . . ?
O7 C36 C37 C42 -1.9(13) . . . . ?
O8 Zn2 O6 C24 -150.4(9) . . . . ?
O8 C36 C37 C38 -3.9(11) . . . . ?
O8 C36 C37 C42 178.8(6) . . . . ?
N1 C9 C10 C10 -1.5(10) . . . 19_565 ?
N2 C01C C8 C6 179.4(9) . . . . ?
N2 C01C C8 C9 -6(2) . . . . ?
N2 C01C C11 C11 2.4(9) . . . 18_556 ?
N3 C20 C21 C21 1.7(14) . . . 20_755 ?
N4 C22 C23 C23 1.3(13) . . . 18_556 ?
N5 C34 C35 C35 0.6(11) . . . 19_565 ?
N6 C32 C33 C33 -1.8(11) . . . 20_755 ?
N7 C46 C47 C47 -0.3(11) . . . 8 ?
N8 C44 C45 C45 -2.0(8) . . . 20_655 ?
C1 C2 C7 C6 171.4(10) . . . . ?
C01C N2 C01C C8 179.8(7) 18_556 . . . ?
C01C N2 C01C C11 -3.9(14) 18_556 . . . ?
C01C C8 C9 N1 5(2) . . . . ?
C01C C8 C9 C10 -176.6(12) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C8 C9 N1 179.2(9) . . . . ?
C6 C8 C9 C10 -2.6(17) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C8 C01C 77.4(12) . . . . ?
C5 C6 C8 C9 -97.4(12) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 -171.2(10) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C8 C01C -96.2(12) . . . . ?
C7 C6 C8 C9 89.0(13) . . . . ?
C8 C01C C11 C11 178.1(12) . . . 18_556 ?
C8 C6 C5 C4 -173.6(13) . . . . ?
C8 C6 C7 C2 173.6(13) . . . . ?
C8 C9 C10 C10 -179.8(10) . . . 19_565 ?
C9 N1 C9 C8 -179.4(7) 19_565 . . . ?
C9 N1 C9 C10 2.3(17) 19_565 . . . ?
C11 C01C C8 C6 4.5(19) . . . . ?
C11 C01C C8 C9 178.6(13) . . . . ?
C12 C13 C14 C15 -177.0(9) . . . . ?
C12 C13 C18 C17 -179.0(11) . . . . ?
C13 C14 C15 C16 -4.9(16) . . . . ?
C13 C14 C15 C19 177.1(7) . . . . ?
C14 C13 C18 C17 3.3(16) . . . . ?
C14 C15 C16 C17 5(2) . . . . ?
C14 C15 C19 C20 -96.0(15) . . . . ?
C14 C15 C19 C22 79.4(16) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C15 C19 C20 N3 -178.0(15) . . . . ?
C15 C19 C20 C21 1(2) . . . . ?
C15 C19 C22 N4 177.5(15) . . . . ?
C15 C19 C22 C23 6(2) . . . . ?
C16 C15 C19 C20 85.8(17) . . . . ?
C16 C15 C19 C22 -98.7(15) . . . . ?
C16 C17 C18 C13 -2.8(19) . . . . ?
C18 C13 C14 C15 0.6(13) . . . . ?
C19 C15 C16 C17 -176.4(11) . . . . ?
C19 C20 C21 C21 -177.2(13) . . . 20_755 ?
C19 C22 C23 C23 173.9(12) . . . 18_556 ?
C20 N3 C20 C19 176.1(10) 20_755 . . . ?
C20 N3 C20 C21 -3(2) 20_755 . . . ?
C20 C19 C22 N4 -7(2) . . . . ?
C20 C19 C22 C23 -178.9(16) . . . . ?
C22 N4 C22 C19 -174.8(9) 18_556 . . . ?
C22 N4 C22 C23 -2(2) 18_556 . . . ?
C22 C19 C20 N3 7(3) . . . . ?
C22 C19 C20 C21 -174.3(15) . . . . ?
C24 C25 C26 C27 -175.0(12) . . . . ?
C24 C25 C30 C29 176.4(9) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C25 C30 C29 1.4(15) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 2.8(19) . . . . ?
C27 C28 C29 C31 -175.5(11) . . . . ?
C28 C29 C30 C25 -2.7(15) . . . . ?
C28 C29 C31 C32 -82.8(14) . . . . ?
C28 C29 C31 C34 96.0(13) . . . . ?
C29 C31 C32 N6 -178.4(11) . . . . ?
C29 C31 C32 C33 -0.4(18) . . . . ?
C29 C31 C34 N5 179.4(12) . . . . ?
C29 C31 C34 C35 -0.6(18) . . . . ?
C30 C25 C26 C27 0.0(18) . . . . ?
C30 C29 C31 C32 99.0(13) . . . . ?
C30 C29 C31 C34 -82.2(14) . . . . ?
C31 C29 C30 C25 175.5(9) . . . . ?
C31 C32 C33 C33 180.0(10) . . . 20_755 ?
C31 C34 C35 C35 -179.4(9) . . . 19_565 ?
C32 N6 C32 C31 -178.9(7) 20_755 . . . ?
C32 N6 C32 C33 2.9(17) 20_755 . . . ?
C32 C31 C34 N5 -2(2) . . . . ?
C32 C31 C34 C35 178.0(11) . . . . ?
C34 N5 C34 C31 179(100) 19_565 . . . ?
C34 N5 C34 C35 -1.0(17) 19_565 . . . ?
C34 C31 C32 N6 3(2) . . . . ?
C34 C31 C32 C33 -179.0(12) . . . . ?
C36 C37 C38 C39 -179.8(10) . . . . ?
C36 C37 C42 C41 177.2(7) . . . . ?
C37 C38 C39 C40 2.5(19) . . . . ?
C38 C37 C42 C41 -0.2(11) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 -2.3(16) . . . . ?
C39 C40 C41 C43 178.5(10) . . . . ?
C40 C41 C42 C37 2.5(12) . . . . ?
C40 C41 C43 C44 94.7(10) . . . . ?
C40 C41 C43 C46 -88.1(11) . . . . ?
C41 C43 C44 N8 178.2(9) . . . . ?
C41 C43 C44 C45 -4.5(14) . . . . ?
C41 C43 C46 N7 -176.0(7) . . . . ?
C41 C43 C46 C47 2.8(12) . . . . ?
C42 C37 C38 C39 -2.4(14) . . . . ?
C42 C41 C43 C44 -84.5(10) . . . . ?
C42 C41 C43 C46 92.7(9) . . . . ?
C43 C41 C42 C37 -178.3(6) . . . . ?
C43 C44 C45 C45 -179.6(7) . . . 20_655 ?
C43 C46 C47 C47 -179.2(9) . . . 8 ?
C44 N8 C44 C43 -179.2(5) 20_655 . . . ?
C44 N8 C44 C45 3.2(13) 20_655 . . . ?
C44 C43 C46 N7 0.9(12) . . . . ?
C44 C43 C46 C47 179.7(8) . . . . ?
C46 N7 C46 C43 179.1(9) 8 . . . ?
C46 N7 C46 C47 0.1(4) 8 . . . ?
C46 C43 C44 N8 1.3(14) . . . . ?
C46 C43 C44 C45 178.5(9) . . . . ?

_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 -0.834 -0.848 -0.596 48910.2 11555.8 '8 DMF'

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