# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_s16lkc21-2-ht
_database_code_depnum_ccdc_archive 'CCDC 1970065'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2016-03-22
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'

_cell_measurement_reflns_used    4359
_cell_measurement_theta_min      4.7460
_cell_measurement_theta_max      71.3700

_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.030

_exptl_absorpt_correction_T_min  0.84472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150

_diffrn_measurement_method       'ω scans'

_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C128 H64 O64 Zn12), C9.6 H11.92 N0.8'
_chemical_formula_sum            'C44.20 H35.32 N2.60 O16.60 Zn3'
_chemical_formula_weight         1064.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.7998(10)
_cell_length_b                   9.7204(4)
_cell_length_c                   18.3042(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.453(3)
_cell_angle_gamma                90
_cell_volume                     5798.9(3)
_cell_formula_units_Z            4

_cell_measurement_temperature    150.00(10)
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2166

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         2.71
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4409
_reflns_number_total             5632
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+8.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          
;
The asymmetric unit in this structure comprises one fill 
zinc centre (Zn1), one zinc at half occupancy, one 
complete bdc ligand, 2 independent bdc halves and 
a region of electron density that corresponds to an 
overlay between 0.22 of half of an MV moiety and 0.18 
of an HMVH fragment, plus an area of diffuse solvent. 
1H NMR digestion studies showed that the total MV and 
HMVH content equated to 0.8 molecules per 3 zinc 
centres, and that the MV:HMVH ratio is 44:36. The 
electron density is somewhat smeared in this region, 
precluding any possibility of resolving these 2 moieties, 
with the exception of a tentative effort pertaining 
to the methyl group attached to N1 (which has been 
refined over 2 positions). ADP and planarity 
restraints were also employed for the overlapped MV:HMVH 
guest species. 
The diffuse solvent and dimethylammonium counter 
ion could not be reliably located, and residual 
electron density arising from same has been treated 
via the solvent mask algorithm in Olex-2. The 
formula as presented is based upon a host-guest compound 
as follows:

 [Zn3(bdc)4][MV]0.44[HMVH]0.36[NH2(CH3)2]0.4 ? 0.6DMF  

The overall DMF solvent content was determined via 
TGA measurements. The acetone exchanged with the DMF 
via the washings was not detectable via TGA - 
and may well have left the framework because of 
its low vapour pressure. As such, no allowance has 
been made in the formula as presented herein for 
guest acetone. 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C1 \\sim O2-C1 \\sim O7-C13 \\sim O8-C13
 with sigma of 0.005
 O8-C15 \\sim O7-C16 \\sim O1-C3 \\sim O2-C7
 with sigma of 0.005
 O8-C14 \\sim O1-C2
 with sigma of 0.005
 C16-C13 \\sim C15-C13 \\sim C7-C1
 with sigma of 0.005
 N1-C22A \\sim N1-C22
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim N1 \\sim C22 \\sim C22A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.003
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N1(0.4) H1(0.36) C21(0.8) H21(0.8) C20(0.8) H20(0.8) C19(0.8)
 C18(0.8) H18(0.8) C17(0.8) H17(0.8) C22(0.44) H22A(0.44) H22B(0.44) H22C(0.44)
 C22A(0.36) H22D(0.36) H22E(0.36) H22F(0.36)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C21(H21), C20(H20), C18(H18), C17(H17)
5.d Fitted hexagon refined as free rotating group:
 N1(C21,C20,C19,C18,C17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.2500 0.7500 0.5000 0.0201(2) Uani 1 2 d S T P . .
Zn2 Zn 0.34802(2) 0.70206(6) 0.52485(3) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.34163(9) 0.8258(4) 0.60666(16) 0.0346(8) Uani 1 1 d D . . . .
O2 O 0.27317(9) 0.8174(3) 0.60145(15) 0.0273(7) Uani 1 1 d D . . . .
O3 O 0.28499(9) 1.1190(3) 0.94566(16) 0.0285(7) Uani 1 1 d . . . . .
O4 O 0.34810(10) 1.1939(4) 0.93212(18) 0.0403(9) Uani 1 1 d . . . . .
O5 O 0.29759(8) 0.5922(3) 0.50273(17) 0.0266(7) Uani 1 1 d . . . . .
O6 O 0.32318(12) 0.4823(4) 0.6050(2) 0.0495(10) Uani 1 1 d . . . . .
O7 O 0.40554(10) 0.6526(5) 0.5478(2) 0.0581(12) Uani 1 1 d D . . A 2
O8 O 0.38830(11) 0.5009(7) 0.4600(3) 0.097(2) Uani 1 1 d D . . A 2
C1 C 0.30795(9) 0.8495(5) 0.6312(2) 0.0295(10) Uani 1 1 d D . . . .
C2 C 0.30958(14) 0.9252(6) 0.7032(2) 0.0354(11) Uani 1 1 d D . . . .
C3 C 0.34667(16) 0.9770(7) 0.7365(3) 0.0563(19) Uani 1 1 d D . . . .
H3 H 0.3709 0.9656 0.7132 0.068 Uiso 1 1 calc R . . . .
C4 C 0.34862(16) 1.0439(8) 0.8024(3) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.3739 1.0815 0.8238 0.074 Uiso 1 1 calc R . . . .
C5 C 0.31336(14) 1.0573(6) 0.8384(3) 0.0351(11) Uani 1 1 d . . . . .
C6 C 0.27646(14) 1.0047(6) 0.8052(3) 0.0360(12) Uani 1 1 d . . . . .
H6 H 0.2523 1.0134 0.8289 0.043 Uiso 1 1 calc R . . . .
C7 C 0.27486(13) 0.9407(5) 0.7387(2) 0.0353(11) Uani 1 1 d D . . . .
H7 H 0.2494 0.9062 0.7163 0.042 Uiso 1 1 calc R . . . .
C8 C 0.31559(13) 1.1285(5) 0.9104(2) 0.0306(10) Uani 1 1 d . . . . .
C9 C 0.29975(14) 0.4858(5) 0.5468(3) 0.0330(10) Uani 1 1 d . . . . .
C10 C 0.27325(13) 0.3650(5) 0.5228(3) 0.0293(10) Uani 1 1 d . . . . .
C11 C 0.27076(16) 0.2540(5) 0.5708(3) 0.0365(11) Uani 1 1 d . . . . .
H11 H 0.2849 0.2569 0.6190 0.044 Uiso 1 1 calc R . . . .
C12 C 0.25269(15) 0.3612(5) 0.4526(3) 0.0342(11) Uani 1 1 d . . . . .
H12 H 0.2545 0.4369 0.4203 0.041 Uiso 1 1 calc R . . . .
C13 C 0.41364(15) 0.5639(6) 0.5031(3) 0.0614(18) Uani 1 1 d D . . A 2
C14 C 0.45873(15) 0.5304(8) 0.5026(4) 0.0617(19) Uani 1 1 d D . . A 2
C15 C 0.46952(15) 0.4084(8) 0.4705(5) 0.076(2) Uani 1 1 d D . . A 2
H15 H 0.4491 0.3458 0.4500 0.091 Uiso 1 1 calc R . . A 2
C16 C 0.48838(12) 0.6202(8) 0.5310(4) 0.069(2) Uani 1 1 d D . . A 2
H16 H 0.4805 0.7039 0.5522 0.083 Uiso 1 1 calc R . . A 2
N1 N 0.3966(3) 0.4386(18) 0.7723(8) 0.171(4) Uani 0.4 1 d D U . . .
H1 H 0.3801 0.3628 0.7466 0.206 Uiso 0.36 1 calc R . . B 2
C21 C 0.4259(4) 0.3710(15) 0.8201(6) 0.179(4) Uani 0.8 1 d G U . C .
H21 H 0.4177 0.3160 0.8587 0.215 Uiso 0.8 1 calc R . . . .
C20 C 0.4673(4) 0.3840(14) 0.8113(6) 0.183(4) Uani 0.8 1 d G U . C .
H20 H 0.4873 0.3379 0.8440 0.220 Uiso 0.8 1 calc R . . . .
C19 C 0.4793(3) 0.4646(16) 0.7548(7) 0.186(4) Uani 0.8 1 d G U . C .
C18 C 0.4500(4) 0.5321(14) 0.7070(6) 0.187(4) Uani 0.8 1 d G U . C .
H18 H 0.4582 0.5872 0.6684 0.224 Uiso 0.8 1 calc R . . . .
C17 C 0.4086(4) 0.5191(15) 0.7158(6) 0.184(4) Uani 0.8 1 d G U . C .
H17 H 0.3886 0.5653 0.6831 0.221 Uiso 0.8 1 calc R . . . .
C22 C 0.3524(7) 0.446(4) 0.7823(15) 0.169(4) Uani 0.44 1 d D U . C 1
H22A H 0.3378 0.4985 0.7419 0.254 Uiso 0.44 1 calc R . . C 1
H22B H 0.3411 0.3524 0.7825 0.254 Uiso 0.44 1 calc R . . C 1
H22C H 0.3492 0.4909 0.8292 0.254 Uiso 0.44 1 calc R . . C 1
C22A C 0.3656(10) 0.539(4) 0.7919(18) 0.170(4) Uani 0.36 1 d D U . C 2
H22D H 0.3489 0.5699 0.7471 0.255 Uiso 0.36 1 calc R . . C 2
H22E H 0.3478 0.4949 0.8247 0.255 Uiso 0.36 1 calc R . . C 2
H22F H 0.3794 0.6179 0.8169 0.255 Uiso 0.36 1 calc R . . C 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
Zn1 O2 2.034(3) 7_566 ?
Zn1 O2 2.034(3) . ?
Zn1 O3 2.046(3) 4_546 ?
Zn1 O3 2.046(3) 6_575 ?
Zn1 O5 2.185(3) 7_566 ?
Zn1 O5 2.185(3) . ?
Zn2 O1 1.950(3) . ?
Zn2 O4 1.976(3) 6_575 ?
Zn2 O5 1.972(3) . ?
Zn2 O7 1.946(3) . ?
O1 C1 1.260(3) . ?
O2 C1 1.247(3) . ?
O3 Zn1 2.046(3) 4_556 ?
O3 C8 1.256(5) . ?
O4 Zn2 1.976(3) 6_576 ?
O4 C8 1.266(6) . ?
O5 C9 1.309(6) . ?
O6 C9 1.241(6) . ?
O7 C13 1.238(4) . ?
O8 C13 1.242(4) . ?
C1 C2 1.505(6) . ?
C2 C3 1.393(7) . ?
C2 C7 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 C6 1.389(6) . ?
C5 C8 1.485(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.498(7) . ?
C10 C11 1.400(7) . ?
C10 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(7) 7_556 ?
C12 C11 1.398(7) 7_556 ?
C12 H12 0.9500 . ?
C13 C14 1.515(6) . ?
C14 C15 1.387(9) . ?
C14 C16 1.366(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(7) 5_666 ?
C16 C15 1.412(7) 5_666 ?
C16 H16 0.9500 . ?
N1 H1 1.0000 . ?
N1 C21 1.3900 . ?
N1 C17 1.3900 . ?
N1 C22 1.48(2) . ?
N1 C22A 1.48(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 C19 1.387(18) 2_656 ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 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
O2 Zn1 O2 180.0 7_566 . ?
O2 Zn1 O3 85.94(13) . 4_546 ?
O2 Zn1 O3 94.06(13) 7_566 4_546 ?
O2 Zn1 O3 94.06(13) . 6_575 ?
O2 Zn1 O3 85.94(13) 7_566 6_575 ?
O2 Zn1 O5 90.73(12) . . ?
O2 Zn1 O5 89.27(12) 7_566 . ?
O2 Zn1 O5 90.73(12) 7_566 7_566 ?
O2 Zn1 O5 89.27(12) . 7_566 ?
O3 Zn1 O3 180.00(19) 6_575 4_546 ?
O3 Zn1 O5 90.57(12) 6_575 . ?
O3 Zn1 O5 90.56(12) 4_546 7_566 ?
O3 Zn1 O5 89.43(12) 4_546 . ?
O3 Zn1 O5 89.44(12) 6_575 7_566 ?
O5 Zn1 O5 180.0 . 7_566 ?
O1 Zn2 O4 110.77(16) . 6_575 ?
O1 Zn2 O5 109.37(12) . . ?
O5 Zn2 O4 100.54(14) . 6_575 ?
O7 Zn2 O1 99.87(17) . . ?
O7 Zn2 O4 102.54(16) . 6_575 ?
O7 Zn2 O5 132.91(17) . . ?
C1 O1 Zn2 124.1(3) . . ?
C1 O2 Zn1 135.1(2) . . ?
C8 O3 Zn1 136.7(3) . 4_556 ?
C8 O4 Zn2 116.3(3) . 6_576 ?
Zn2 O5 Zn1 101.83(13) . . ?
C9 O5 Zn1 123.9(3) . . ?
C9 O5 Zn2 108.4(3) . . ?
C13 O7 Zn2 107.7(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 O1 126.4(4) . . ?
O2 C1 C2 116.4(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 121.0(4) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 120.0(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C8 120.9(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
O3 C8 O4 124.7(4) . . ?
O3 C8 C5 117.3(4) . . ?
O4 C8 C5 117.9(4) . . ?
O5 C9 C10 116.7(4) . . ?
O6 C9 O5 122.4(5) . . ?
O6 C9 C10 120.9(5) . . ?
C11 C10 C9 119.6(4) . . ?
C12 C10 C9 120.0(4) . . ?
C12 C10 C11 120.4(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) 7_556 . ?
C12 C11 H11 120.2 7_556 . ?
C10 C12 C11 120.0(5) . 7_556 ?
C10 C12 H12 120.0 . . ?
C11 C12 H12 120.0 7_556 . ?
O7 C13 O8 125.9(5) . . ?
O7 C13 C14 115.9(4) . . ?
O8 C13 C14 118.3(4) . . ?
C15 C14 C13 118.8(5) . . ?
C16 C14 C13 120.9(6) . . ?
C16 C14 C15 120.2(5) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.3(6) . 5_666 ?
C16 C15 H15 120.9 5_666 . ?
C14 C16 C15 121.5(6) . 5_666 ?
C14 C16 H16 119.2 . . ?
C15 C16 H16 119.2 5_666 . ?
C21 N1 H1 104.4 . . ?
C21 N1 C17 120.0 . . ?
C21 N1 C22 124.1(15) . . ?
C21 N1 C22A 127.1(16) . . ?
C17 N1 H1 104.4 . . ?
C17 N1 C22 115.4(16) . . ?
C17 N1 C22A 94.0(18) . . ?
C22A N1 H1 104.4 . . ?
N1 C21 H21 120.0 . . ?
C20 C21 N1 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C19 C20 117.3(15) 2_656 . ?
C19 C19 C18 122.5(16) 2_656 . ?
C18 C19 C20 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C17 H17 120.0 . . ?
C18 C17 N1 120.0 . . ?
C18 C17 H17 120.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C22A H22D 109.5 . . ?
N1 C22A H22E 109.5 . . ?
N1 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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
Zn1 O2 C1 O1 -13.0(8) . . . . ?
Zn1 O2 C1 C2 166.4(3) . . . . ?
Zn1 O3 C8 O4 47.5(7) 4_556 . . . ?
Zn1 O3 C8 C5 -132.8(4) 4_556 . . . ?
Zn1 O5 C9 O6 -99.2(5) . . . . ?
Zn1 O5 C9 C10 82.5(5) . . . . ?
Zn2 O1 C1 O2 -12.2(7) . . . . ?
Zn2 O1 C1 C2 168.4(3) . . . . ?
Zn2 O4 C8 O3 -4.6(7) 6_576 . . . ?
Zn2 O4 C8 C5 175.7(4) 6_576 . . . ?
Zn2 O5 C9 O6 19.7(6) . . . . ?
Zn2 O5 C9 C10 -158.6(3) . . . . ?
Zn2 O7 C13 O8 -11.3(10) . . . . ?
Zn2 O7 C13 C14 169.1(5) . . . . ?
O1 C1 C2 C3 5.9(8) . . . . ?
O1 C1 C2 C7 -171.9(5) . . . . ?
O2 C1 C2 C3 -173.6(6) . . . . ?
O2 C1 C2 C7 8.6(8) . . . . ?
O5 C9 C10 C11 -173.2(4) . . . . ?
O5 C9 C10 C12 9.3(6) . . . . ?
O6 C9 C10 C11 8.5(7) . . . . ?
O6 C9 C10 C12 -169.0(5) . . . . ?
O7 C13 C14 C15 161.9(7) . . . . ?
O7 C13 C14 C16 -20.2(11) . . . . ?
O8 C13 C14 C15 -17.7(11) . . . . ?
O8 C13 C14 C16 160.3(8) . . . . ?
C1 C2 C3 C4 -179.0(6) . . . . ?
C1 C2 C7 C6 177.5(5) . . . . ?
C2 C3 C4 C5 2.1(12) . . . . ?
C3 C2 C7 C6 -0.3(9) . . . . ?
C3 C4 C5 C6 -1.6(11) . . . . ?
C3 C4 C5 C8 179.2(6) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
C4 C5 C8 O3 -169.1(6) . . . . ?
C4 C5 C8 O4 10.7(8) . . . . ?
C5 C6 C7 C2 0.7(9) . . . . ?
C6 C5 C8 O3 11.8(8) . . . . ?
C6 C5 C8 O4 -168.5(5) . . . . ?
C7 C2 C3 C4 -1.1(11) . . . . ?
C8 C5 C6 C7 179.4(5) . . . . ?
C9 C10 C11 C12 -177.5(4) . . . 7_556 ?
C9 C10 C12 C11 177.5(4) . . . 7_556 ?
C11 C10 C12 C11 0.0(8) . . . 7_556 ?
C12 C10 C11 C12 0.0(8) . . . 7_556 ?
C13 C14 C15 C16 178.7(7) . . . 5_666 ?
C13 C14 C16 C15 -178.7(7) . . . 5_666 ?
C15 C14 C16 C15 -0.8(14) . . . 5_666 ?
C16 C14 C15 C16 0.8(14) . . . 5_666 ?
N1 C21 C20 C19 0.0 . . . . ?
C21 N1 C17 C18 0.0 . . . . ?
C21 C20 C19 C19 -174.9(14) . . . 2_656 ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C19 C18 C17 174.6(13) 2_656 . . . ?
C19 C18 C17 N1 0.0 . . . . ?
C17 N1 C21 C20 0.0 . . . . ?
C22 N1 C21 C20 -172(2) . . . . ?
C22 N1 C17 C18 173(2) . . . . ?
C22A N1 C21 C20 -123(2) . . . . ?
C22A N1 C17 C18 137.7(18) . . . . ?

_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 0.000 0.500 -0.513 1006.3 204.7 ?
2 0.500 0.000 -0.292 1006.3 204.7 ?


####################################################################### 
# 
# 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_s16lkc12_sq-7-prime
_database_code_depnum_ccdc_archive 'CCDC 1970068'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.25(C128 H64 O64 Zn12), 1.4(C3 H7 N1 O1), 0.9(C14 H18 N2), 0.7(O1)'
_chemical_formula_sum            'C49.20 H46.78 N3.40 O18.70 Zn3'
_chemical_formula_weight         1180.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.6406(6)
_cell_length_b                   9.63384(16)
_cell_length_c                   18.4404(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.534(2)
_cell_angle_gamma                90
_cell_volume                     5660.48(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12148
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5940
_cell_measurement_theta_min      4.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2422
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.034
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.870
_diffrn_reflns_theta_min         4.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21569
_reflns_number_total             26374
_reflns_special_details          
;
 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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         26374
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.037
_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)+(0.0827P)²+23.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          
;
The asymmetric unit comprises 1.5 zinc centres, 1 full bdc, 
2 crystallographically independent bdc halves, an ethyl 
viologen moiety with 45% occupancy, 2 DMF fragments each 
with 35% occupancy, a tentative partial occupancy water 
(also present at 35%) and some diffuse electron density. 
The partial occupancy DMF fragments were refined subject 
to distance, planarity and ADP restraints, in order to 
achieve a chemicall sensible convergence. Some ADP 
restraints were also included for atoms in one of the 
viologen rings.
1H NMR digestion studies on the bulk sample suggested 
that the ethyl viologen moiety (EV) fragment co-exists 
as a guest with the dihydrogenated analogue (HEVH) in 
a 27:13 ratio within the asymmetric unit. The model 
presented here contains these moieties in a slightly 
higher ratio of 30.5:14.5 per 1.5 zinc centres.  This 
is some 12.5% higher than that observed for the 1H NMR 
digestion studies for the framework composition. Constraint 
of the viologen occupancy at the NMR levels had an adverse 
effect on the residuals in this model.  Unfotunately, these 
mutually disordered components could not be credibly resolved 
from the electron density, although some indicative puckering 
of the rings therein is evident as well as a small amount of 
pyramidalisation at N1 and N2. 
To balance the charge -- the overall formula must contain an 
additional amount of cation. This is presumed to be some 
dimethyl ammonium, originating from DMF hydrolysis.  Pore 
cations and additional diffuse guest solvent were treated 
with PLATON SQUEEZE.

Overall, the formula as presented here is based on the 
following composition:
{[Zn3(bdc)4] [EV]0.61[HEVH]0.29[NH2(CH3)2]0.45}.1.4(DMF).(1.3H2O) 

The guest DMF is higher than that expected from the TGA of the bulk material. 
;
_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
 N2-C26 \\sim N2-C27 \\sim C28-C27 \\sim C28-C24 \\sim C25-C24 \\sim C26-C25
\\sim C22-C21 \\sim C21-C20 
 C20-C19 \\sim N1-C19 \\sim N1-C23 \\sim C23-C22
 with sigma of 0.1
 N2-C29 \\sim N1-C18
 with sigma of 0.005
 N3-C33 \\sim N3-C32 \\sim N4-C35 \\sim N4-C36
 with sigma of 0.005
 N3-C31 \\sim N4-C34
 with sigma of 0.005
 O10-C34 \\sim O9-C31
 with sigma of 0.005
 C36-C35 \\sim C33-C32
 with sigma of 0.005
 C34-C36 \\sim C33-C31
 with sigma of 0.005
3. Restrained planarity
 C34, O10, C36, N4, C35
 with sigma of 0.1
 O9, N3, C32, C31, C33
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C34 \\sim O10 \\sim C36 \\sim N4 \\sim C35: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.005
O9 \\sim N3 \\sim C32 \\sim C31 \\sim C33: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.005
C21 \\sim C20 \\sim C19 \\sim C23 \\sim C22: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(N2) = Uanis(N3)
5. Others
 Fixed Sof: O9(0.35) N3(0.35) C31(0.35) H31(0.35) C32(0.35) H32A(0.35)
 H32B(0.35) H32C(0.35) C33(0.35) H33A(0.35) H33B(0.35) H33C(0.35) O10(0.35)
 N4(0.35) C34(0.35) H34(0.35) C35(0.35) H35A(0.35) H35B(0.35) H35C(0.35)
 C36(0.35) H36A(0.35) H36B(0.35) H36C(0.35) N1(0.45) N2(0.45) C27(0.45)
 H27(0.45) C28(0.45) H28(0.45) C24(0.45) C25(0.45) H25(0.45) C26(0.45)
 H26(0.45) C17(0.45) H17A(0.45) H17B(0.45) H17C(0.45) C18(0.45) H18A(0.45)
 H18B(0.45) C19(0.45) H19(0.45) C20(0.45) H20(0.45) C21(0.45) C22(0.45)
 H22(0.45) C23(0.45) H23(0.45) C29(0.45) H29A(0.45) H29B(0.45) C30(0.45)
 H30A(0.45) H30B(0.45) H30C(0.45) O11(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C31(H31), C34(H34), C27(H27), C28(H28), C25(H25), C26(H26), C19(H19), C20(H20),
  C22(H22), C23(H23)
6.c Fitted hexagon refined as free rotating group:
 N2(C27,C28,C24,C25,C26)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.35167(2) -0.20403(6) 0.04285(3) 0.01553(17) Uani 1 1 d . . . . .
Zn2 Zn 0.2500 -0.2500 0.0000 0.0133(2) Uani 1 2 d S T P . .
O1 O 0.27730(10) -0.3215(3) 0.10394(17) 0.0234(7) Uani 1 1 d . . . . .
O2 O 0.34788(10) -0.3157(3) 0.12887(17) 0.0231(7) Uani 1 1 d . . . . .
O3 O 0.28251(10) -0.6178(3) 0.44691(17) 0.0226(7) Uani 1 1 d . . . . .
O4 O 0.34869(10) -0.6855(3) 0.45191(18) 0.0283(8) Uani 1 1 d . . . . .
O5 O 0.29917(9) -0.0928(3) 0.01038(17) 0.0183(7) Uani 1 1 d . . . . .
O6 O 0.32445(12) 0.0149(3) 0.1173(2) 0.0403(10) Uani 1 1 d . . . . .
O7 O 0.39701(14) -0.0758(5) 0.0350(3) 0.0648(15) Uani 1 1 d . . . . .
O8 O 0.43504(16) -0.2658(6) 0.0653(3) 0.0796(17) Uani 1 1 d . . . . .
C1 C 0.31241(14) -0.3446(4) 0.1433(3) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.31371(14) -0.4153(4) 0.2167(2) 0.0193(10) Uani 1 1 d . . . . .
C3 C 0.35154(15) -0.4565(5) 0.2617(3) 0.0277(12) Uani 1 1 d . . . . .
H3 H 0.3771 -0.4390 0.2468 0.033 Uiso 1 1 calc R . . . .
C4 C 0.35203(15) -0.5227(5) 0.3280(3) 0.0264(11) Uani 1 1 d . . . . .
H4 H 0.3780 -0.5517 0.3583 0.032 Uiso 1 1 calc R . . . .
C5 C 0.31475(14) -0.5475(5) 0.3508(3) 0.0205(10) Uani 1 1 d . . . . .
C6 C 0.27734(14) -0.5044(5) 0.3066(3) 0.0241(11) Uani 1 1 d . . . . .
H6 H 0.2518 -0.5198 0.3222 0.029 Uiso 1 1 calc R . . . .
C7 C 0.27664(14) -0.4392(5) 0.2400(3) 0.0240(11) Uani 1 1 d . . . . .
H7 H 0.2506 -0.4103 0.2098 0.029 Uiso 1 1 calc R . . . .
C8 C 0.31510(14) -0.6231(4) 0.4223(3) 0.0195(10) Uani 1 1 d . . . . .
C9 C 0.30092(15) 0.0112(5) 0.0560(3) 0.0220(10) Uani 1 1 d . . . . .
C10 C 0.27332(14) 0.1332(4) 0.0269(3) 0.0191(10) Uani 1 1 d . . . . .
C11 C 0.26925(15) 0.2416(4) 0.0749(3) 0.0234(11) Uani 1 1 d . . . . .
H11 H 0.2825 0.2357 0.1260 0.028 Uiso 1 1 calc R . . . .
C12 C 0.25403(14) 0.1422(5) -0.0479(3) 0.0226(10) Uani 1 1 d . . . . .
H12 H 0.2568 0.0683 -0.0806 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4301(2) -0.1410(8) 0.0434(4) 0.0556(19) Uani 1 1 d . . . . .
C14 C 0.46662(19) -0.0671(7) 0.0212(4) 0.0517(18) Uani 1 1 d . . . . .
C15 C 0.5053(2) -0.1302(7) 0.0325(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.5094 -0.2196 0.0546 0.078 Uiso 1 1 calc R . . . .
C16 C 0.4616(2) 0.0624(7) -0.0112(4) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.4349 0.1062 -0.0192 0.077 Uiso 1 1 calc R . . . .
O9 O 0.5349(5) 0.336(2) 0.3288(10) 0.099(6) Uani 0.35 1 d D U . A 2
N3 N 0.5969(5) 0.3324(16) 0.4038(8) 0.051(3) Uani 0.35 1 d D U . A 2
C31 C 0.5608(8) 0.360(3) 0.3850(17) 0.091(7) Uani 0.35 1 d D U . A 2
H31 H 0.5502 0.4114 0.4210 0.109 Uiso 0.35 1 calc R . . A 2
C32 C 0.6168(7) 0.270(2) 0.3560(11) 0.072(5) Uani 0.35 1 d D U . A 2
H32A H 0.6203 0.1708 0.3682 0.109 Uiso 0.35 1 calc GR . . A 2
H32B H 0.6444 0.3125 0.3598 0.109 Uiso 0.35 1 calc GR . . A 2
H32C H 0.6002 0.2804 0.3052 0.109 Uiso 0.35 1 calc GR . . A 2
C33 C 0.6187(7) 0.362(3) 0.4723(12) 0.073(5) Uani 0.35 1 d D U . A 2
H33A H 0.6290 0.2764 0.4983 0.109 Uiso 0.35 1 calc GR . . A 2
H33B H 0.6005 0.4112 0.4998 0.109 Uiso 0.35 1 calc GR . . A 2
H33C H 0.6426 0.4218 0.4689 0.109 Uiso 0.35 1 calc GR . . A 2
O10 O 0.4270(6) -0.097(2) 0.2723(10) 0.092(5) Uani 0.35 1 d D U . B 2
N4 N 0.3814(8) 0.020(3) 0.307(3) 0.115(8) Uani 0.35 1 d D U . B 2
C34 C 0.3922(7) -0.087(3) 0.2828(13) 0.085(6) Uani 0.35 1 d D U . B 2
H34 H 0.3731 -0.1624 0.2721 0.102 Uiso 0.35 1 calc R . . B 2
C35 C 0.4058(9) 0.134(3) 0.325(2) 0.112(9) Uani 0.35 1 d D U . B 2
H35A H 0.4041 0.1655 0.3746 0.168 Uiso 0.35 1 calc GR . . B 2
H35B H 0.3960 0.2074 0.2887 0.168 Uiso 0.35 1 calc GR . . B 2
H35C H 0.4350 0.1103 0.3243 0.168 Uiso 0.35 1 calc GR . . B 2
C36 C 0.3408(7) 0.031(3) 0.3111(16) 0.121(8) Uani 0.35 1 d D U . B 2
H36A H 0.3228 -0.0012 0.2647 0.181 Uiso 0.35 1 calc GR . . B 2
H36B H 0.3344 0.1289 0.3193 0.181 Uiso 0.35 1 calc GR . . B 2
H36C H 0.3357 -0.0249 0.3526 0.181 Uiso 0.35 1 calc GR . . B 2
N1 N 0.6190(5) 0.0145(16) 0.2046(13) 0.046(4) Uani 0.45 1 d D . . C -1
N2 N 0.4157(2) 0.2984(10) 0.1275(6) 0.051(3) Uani 0.45 1 d D . . C -1
C27 C 0.4503(3) 0.3831(8) 0.1280(7) 0.074(8) Uani 0.45 1 d DG . . C -1
H27 H 0.4463 0.4772 0.1128 0.089 Uiso 0.45 1 calc R . . C -1
C28 C 0.4906(3) 0.3300(9) 0.1508(7) 0.055(4) Uani 0.45 1 d DG . . C -1
H28 H 0.5142 0.3878 0.1512 0.066 Uiso 0.45 1 calc R . . C -1
C24 C 0.4964(2) 0.1922(9) 0.1731(5) 0.047(4) Uani 0.45 1 d DG . . C -1
C25 C 0.4618(3) 0.1076(7) 0.1725(5) 0.048(4) Uani 0.45 1 d DG . . C -1
H25 H 0.4658 0.0134 0.1878 0.057 Uiso 0.45 1 calc R . . C -1
C26 C 0.4215(2) 0.1607(9) 0.1498(5) 0.047(3) Uani 0.45 1 d DG . . C -1
H26 H 0.3979 0.1028 0.1494 0.056 Uiso 0.45 1 calc R . . C -1
C17 C 0.6616(4) -0.1197(16) 0.1480(8) 0.052(4) Uani 0.45 1 d . . . C -1
H17A H 0.6896 -0.1608 0.1538 0.078 Uiso 0.45 1 calc GR . . C -1
H17B H 0.6569 -0.0535 0.1066 0.078 Uiso 0.45 1 calc GR . . C -1
H17C H 0.6404 -0.1932 0.1376 0.078 Uiso 0.45 1 calc GR . . C -1
C18 C 0.6587(4) -0.0514(15) 0.2128(9) 0.052(4) Uani 0.45 1 d D . . C -1
H18A H 0.6813 0.0190 0.2250 0.062 Uiso 0.45 1 calc R . . C -1
H18B H 0.6626 -0.1187 0.2543 0.062 Uiso 0.45 1 calc R . . C -1
C19 C 0.5922(5) -0.044(2) 0.2434(10) 0.052(4) Uani 0.45 1 d D U . C -1
H19 H 0.6009 -0.1195 0.2764 0.063 Uiso 0.45 1 calc R . . C -1
C20 C 0.5484(5) 0.0138(16) 0.2321(8) 0.054(3) Uani 0.45 1 d D U . C -1
H20 H 0.5281 -0.0270 0.2554 0.065 Uiso 0.45 1 calc R . . C -1
C21 C 0.5389(4) 0.1288(13) 0.1865(7) 0.038(3) Uani 0.45 1 d D U . C -1
C22 C 0.5707(4) 0.1799(14) 0.1566(8) 0.039(3) Uani 0.45 1 d D U . C -1
H22 H 0.5643 0.2593 0.1257 0.047 Uiso 0.45 1 calc R . . C -1
C23 C 0.6095(5) 0.1312(16) 0.1659(10) 0.036(3) Uani 0.45 1 d D U . C -1
H23 H 0.6300 0.1782 0.1454 0.043 Uiso 0.45 1 calc R . . C -1
C29 C 0.3753(4) 0.3523(14) 0.0953(10) 0.053(4) Uani 0.45 1 d D . . C -1
H29A H 0.3751 0.4533 0.1048 0.064 Uiso 0.45 1 calc R . . C -1
H29B H 0.3543 0.3086 0.1196 0.064 Uiso 0.45 1 calc R . . C -1
C30 C 0.3630(4) 0.3279(18) 0.0148(9) 0.048(4) Uani 0.45 1 d . . . C -1
H30A H 0.3631 0.2280 0.0050 0.071 Uiso 0.45 1 calc GR . . C -1
H30B H 0.3830 0.3743 -0.0099 0.071 Uiso 0.45 1 calc GR . . C -1
H30C H 0.3348 0.3653 -0.0042 0.071 Uiso 0.45 1 calc GR . . C -1
O11 O 0.5432(5) 0.4153(13) 0.1787(9) 0.088(5) Uani 0.35 1 d . . . D 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
Zn1 O2 1.943(3) . ?
Zn1 O4 1.970(3) 6_545 ?
Zn1 O5 2.000(3) . ?
Zn1 O7 1.957(4) . ?
Zn2 O1 2.050(3) 7_545 ?
Zn2 O1 2.050(3) . ?
Zn2 O3 2.039(3) 6_545 ?
Zn2 O3 2.039(3) 4 ?
Zn2 O5 2.185(3) . ?
Zn2 O5 2.185(3) 7_545 ?
O1 C1 1.236(5) . ?
O2 C1 1.273(5) . ?
O3 Zn2 2.039(3) 4_545 ?
O3 C8 1.245(5) . ?
O4 Zn1 1.970(3) 6_546 ?
O4 C8 1.266(5) . ?
O5 C9 1.302(5) . ?
O6 C9 1.221(6) . ?
O7 C13 1.230(8) . ?
O8 C13 1.267(8) . ?
C1 C2 1.509(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.389(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.378(6) . ?
C5 C8 1.504(6) . ?
C6 C7 1.374(6) . ?
C9 C10 1.507(6) . ?
C10 C11 1.393(6) . ?
C10 C12 1.389(6) . ?
C11 C12 1.383(6) 7 ?
C12 C11 1.383(6) 7 ?
C13 C14 1.519(7) . ?
C14 C15 1.377(8) . ?
C14 C16 1.377(8) . ?
C15 C16 1.391(8) 5_655 ?
C16 C15 1.391(8) 5_655 ?
O9 C31 1.21(2) . ?
N3 C31 1.18(2) . ?
N3 C32 1.347(15) . ?
N3 C33 1.341(16) . ?
O10 C34 1.20(2) . ?
N4 C34 1.20(3) . ?
N4 C35 1.354(17) . ?
N4 C36 1.350(17) . ?
N1 C18 1.421(13) . ?
N1 C19 1.37(2) . ?
N1 C23 1.33(2) . ?
N2 C27 1.3900 . ?
N2 C26 1.3900 . ?
N2 C29 1.422(12) . ?
C27 C28 1.3900 . ?
C28 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C21 1.487(14) . ?
C25 C26 1.3900 . ?
C17 C18 1.39(2) . ?
C19 C20 1.51(2) . ?
C20 C21 1.385(17) . ?
C21 C22 1.368(17) . ?
C22 C23 1.33(2) . ?
C29 C30 1.47(2) . ?

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 O4 113.30(14) . 6_545 ?
O2 Zn1 O5 109.82(12) . . ?
O2 Zn1 O7 126.40(18) . . ?
O4 Zn1 O5 98.85(13) 6_545 . ?
O7 Zn1 O4 100.15(16) . 6_545 ?
O7 Zn1 O5 104.60(17) . . ?
O1 Zn2 O1 180.0 . 7_545 ?
O1 Zn2 O5 89.37(12) . . ?
O1 Zn2 O5 90.63(12) . 7_545 ?
O1 Zn2 O5 90.64(12) 7_545 . ?
O1 Zn2 O5 89.37(12) 7_545 7_545 ?
O3 Zn2 O1 85.81(13) 6_545 7_545 ?
O3 Zn2 O1 85.81(13) 4 . ?
O3 Zn2 O1 94.19(13) 6_545 . ?
O3 Zn2 O1 94.19(13) 4 7_545 ?
O3 Zn2 O3 180.00(16) 6_545 4 ?
O3 Zn2 O5 91.50(11) 4 7_545 ?
O3 Zn2 O5 88.50(11) 4 . ?
O3 Zn2 O5 88.50(11) 6_545 7_545 ?
O3 Zn2 O5 91.50(11) 6_545 . ?
O5 Zn2 O5 180.0 . 7_545 ?
C1 O1 Zn2 140.2(3) . . ?
C1 O2 Zn1 120.9(3) . . ?
C8 O3 Zn2 136.4(3) . 4_545 ?
C8 O4 Zn1 120.1(3) . 6_546 ?
Zn1 O5 Zn2 102.73(12) . . ?
C9 O5 Zn1 107.7(3) . . ?
C9 O5 Zn2 121.2(3) . . ?
C13 O7 Zn1 109.0(4) . . ?
O1 C1 O2 127.4(4) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 115.9(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 C1 119.8(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C8 120.2(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C2 120.4(4) . . ?
O3 C8 O4 126.2(4) . . ?
O3 C8 C5 117.1(4) . . ?
O4 C8 C5 116.7(4) . . ?
O5 C9 C10 115.5(4) . . ?
O6 C9 O5 123.5(4) . . ?
O6 C9 C10 120.9(4) . . ?
C11 C10 C9 119.4(4) . . ?
C12 C10 C9 120.6(4) . . ?
C12 C10 C11 119.9(4) . . ?
C12 C11 C10 119.9(5) 7 . ?
C11 C12 C10 120.2(4) 7 . ?
O7 C13 O8 124.9(6) . . ?
O7 C13 C14 116.4(7) . . ?
O8 C13 C14 118.5(7) . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 C16 119.1(6) . . ?
C16 C14 C13 120.9(6) . . ?
C14 C15 C16 119.6(6) . 5_655 ?
C14 C16 C15 121.4(6) . 5_655 ?
C31 N3 C32 120(2) . . ?
C31 N3 C33 121.3(19) . . ?
C33 N3 C32 118.6(18) . . ?
N3 C31 O9 132(3) . . ?
C34 N4 C35 125(2) . . ?
C34 N4 C36 117.6(19) . . ?
C36 N4 C35 117(2) . . ?
O10 C34 N4 120(2) . . ?
C19 N1 C18 115.6(15) . . ?
C23 N1 C18 122.3(15) . . ?
C23 N1 C19 122.0(14) . . ?
C27 N2 C26 120.0 . . ?
C27 N2 C29 117.8(9) . . ?
C26 N2 C29 121.7(9) . . ?
C28 C27 N2 120.0 . . ?
C27 C28 C24 120.0 . . ?
C28 C24 C25 120.0 . . ?
C28 C24 C21 120.2(8) . . ?
C25 C24 C21 119.1(8) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 N2 120.0 . . ?
C17 C18 N1 110.6(15) . . ?
N1 C19 C20 118.0(16) . . ?
C21 C20 C19 117.4(14) . . ?
C20 C21 C24 120.5(12) . . ?
C22 C21 C24 123.2(12) . . ?
C22 C21 C20 116.3(12) . . ?
C23 C22 C21 127.4(13) . . ?
C22 C23 N1 118.2(14) . . ?
N2 C29 C30 112.9(13) . . ?

_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 0.000 0.000 -0.541 273.7 63.3 ?
2 0.500 0.500 -0.298 273.7 63.3 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.774
2 0 2 6.150
7 1 2 12.752

_platon_squeeze_details          
;
TITL
CELL   32.6406    9.6338   18.4404     90.00    102.53     90.00
SPGR C2/c
# Solvent Accessible Volume =       522
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.541 0.472 0.033 !       6.39 eA-3
C102 0.454 0.354 0.713 !       4.20 eA-3
Q103 0.545 0.428 0.187 !       3.04 eA-3
Q104 0.081 0.228 0.858 !       1.34 eA-3
Q105 0.103 0.377 0.208 !       1.22 eA-3
Q106 0.603 0.058 0.952 !       1.06 eA-3
Q107 0.563 0.280 0.944 !       0.99 eA-3
Q108 0.125 0.191 0.884 !       0.97 eA-3
Q109 0.876 0.474 0.322 !       0.87 eA-3
Q110 0.111 0.279 0.851 !       0.84 eA-3
Q111 0.883 0.501 0.981 !       0.83 eA-3
Q112 0.946 0.125 0.639 !       0.83 eA-3
Q113 0.384 0.122 0.347 !       0.82 eA-3
Q114 0.384 0.318-0.003 !       0.82 eA-3
Q115 0.029 0.205 0.826 !       0.82 eA-3
Q116 0.624 0.191 0.952 !       0.81 eA-3
Q117 0.900 0.184 0.589 !       0.77 eA-3
C118 0.959 0.122 0.308 !       0.75 eA-3
Q119 0.328 0.039 0.113 !       0.74 eA-3
Q120 0.991 0.338 0.471 !       0.74 eA-3
Q121 0.638 0.323 0.468 !       0.73 eA-3
Q122 0.670 0.090 0.651 !       0.73 eA-3
Q123 0.661 0.028 0.644 !       0.73 eA-3
Q124 0.146 0.184 0.368 !       0.72 eA-3
Q125 0.646 0.684 0.368 !       0.72 eA-3
Q126 0.231 0.072 0.263 !       0.72 eA-3
Q127 0.866 0.115 0.551 !       0.71 eA-3
Q128 0.227 0.153 0.406 !       0.71 eA-3
Q129 0.349 0.215 0.501 !       0.69 eA-3
Q130 0.147 0.191 0.400 !       0.68 eA-3
Q131 0.407 0.349 0.068 !       0.68 eA-3
Q132 0.150 0.156 0.548 !       0.66 eA-3
Q133 0.859 0.066 0.264 !       0.65 eA-3
Q134 0.584 0.193 0.917 !       0.64 eA-3
Q135 0.045 0.101 0.801 !       0.64 eA-3
Q136 0.687 0.117 0.979 !       0.63 eA-3
Q137 0.962 0.336 0.815 !       0.61 eA-3
Q138 0.669 0.033 0.174 !       0.60 eA-3
Q139 0.723 0.245 0.002 !       0.60 eA-3
Q140 0.343 0.223 0.465 !       0.59 eA-3
Q141 0.359 0.127 0.293 !       0.57 eA-3
Q142 0.039 0.423 0.017 !       0.57 eA-3
Q143 0.679 0.203 0.965 !       0.57 eA-3
Q144 0.837 0.155 0.048 !       0.55 eA-3
Q145 0.814 0.053 0.875 !       0.54 eA-3
C146 0.500 0.342 0.744 !       0.54 eA-3
Q147 0.214 0.122 0.569 !       0.53 eA-3
Q148 0.553 0.046 0.250 !       0.51 eA-3
Q149 0.649 0.147 0.653 !       0.51 eA-3
Q150 0.373 0.079 0.294 !       0.51 eA-3
Q151 0.789 0.457 0.564 !       0.51 eA-3
Q152 0.860 0.154 0.049 !       0.50 eA-3
Q153 0.852 0.292 0.069 !       0.50 eA-3
;
# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 262 66 ' '
2 0.500 0.500 0.725 262 66 ' '

_platon_squeeze_void_probe_radius 1.20

#===end
####################################################################### 
# 
# 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_s16lkc20_sq-5-ht
_database_code_depnum_ccdc_archive 'CCDC 1970067'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C70 H40 O20 Zn4), 15(C3 H7 N O), C3 H8 N O, 2(C12 H14 N2)'
_chemical_formula_sum            'C212 H260 N20 O76 Zn8'
_chemical_formula_weight         4827.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   36.4926(13)
_cell_length_b                   14.6058(4)
_cell_length_c                   45.4204(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24209.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    10706
_cell_measurement_theta_min      3.3950
_cell_measurement_theta_max      71.0310
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             10080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    1.588
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            52150
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         68.251

_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             32875
_reflns_number_gt                25374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.471
_reflns_Friedel_fraction_max     0.481
_reflns_Friedel_fraction_full    0.484
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
The formulation of this compound is {[Zn8bpdc10][MV]2}.16DMF.20H2O
.
The 16 guest DMF moieties in the asymmetric unit have been located. 
Possible disorder is evident in some cases in terms of the ADPs 
(which was not modelled). Distance and ADP restraints have been 
included for the molecules based on N5, N6, N7, N8, N10, N12, 
N13, N17 and N18. Additional ADP restraints have been invoked, 
on merit, in the model in order to assist convergence.
The water content, which was not resolved, has been treated 
using the PLATOPN SQUEEZE algorithm. A value of 20 water 
molecules has been included on the basis of an estimate 
from the TGA data, as well as the output from the SQUEEZE 
analysis. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1023P)²+31.4315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         32875
_refine_ls_number_parameters     2701
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.45198(3) -0.07301(8) 0.28088(4) 0.0278(3) Uani 1 1 d . . . . .
Zn2 Zn 0.54529(3) -0.05919(8) 0.28578(4) 0.0285(3) Uani 1 1 d . . . . .
Zn3 Zn 0.43160(4) 0.05034(9) 0.60912(4) 0.0336(3) Uani 1 1 d . . . . .
Zn4 Zn 0.52382(4) 0.02953(10) 0.61003(4) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.4747(2) -0.1777(5) 0.2622(2) 0.0381(18) Uani 1 1 d . . . . .
O2 O 0.5343(2) -0.1856(5) 0.2747(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.5248(2) -0.9494(5) 0.2670(2) 0.0410(18) Uani 1 1 d . U . . .
O4 O 0.4644(2) -0.9460(4) 0.2727(2) 0.0364(17) Uani 1 1 d . U . . .
O5 O 0.5967(2) -0.0364(7) 0.2969(2) 0.050(2) Uani 1 1 d . . . . .
O6 O 0.5934(2) -0.0533(7) 0.2499(2) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.8998(2) 0.0622(7) 0.2347(2) 0.0501(19) Uani 1 1 d . U . . .
O8 O 0.89951(17) 0.0870(6) 0.2833(2) 0.0422(17) Uani 1 1 d . U . . .
O9 O 0.4645(2) -0.0832(6) 0.32334(19) 0.0418(19) Uani 1 1 d . . . . .
O10 O 0.5231(2) -0.0414(7) 0.3255(2) 0.049(2) Uani 1 1 d . . . . .
O11 O 0.5028(2) 0.0163(8) 0.5694(2) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.4455(2) 0.0663(6) 0.5670(2) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.4572(3) 0.1513(6) 0.6291(2) 0.045(2) Uani 1 1 d . . . . .
O14 O 0.5154(2) 0.1589(5) 0.6168(2) 0.042(2) Uani 1 1 d . . . . .
O15 O 0.4999(3) 0.9244(6) 0.6276(2) 0.051(2) Uani 1 1 d . . . . .
O16 O 0.4403(2) 0.9203(5) 0.6143(2) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.3799(2) 0.0757(7) 0.6084(2) 0.053(2) Uani 1 1 d . . . . .
O18 O 0.3822(3) 0.0310(8) 0.6536(3) 0.059(3) Uani 1 1 d . . . . .
O19 O 0.0716(2) -0.0234(7) 0.6475(2) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.0762(2) -0.0059(8) 0.5994(2) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.5035(3) -0.2222(6) 0.2678(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5034(3) -0.3237(7) 0.2657(3) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.4702(3) -0.3685(7) 0.2586(3) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.4488 -0.3342 0.2542 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4695(3) -0.4623(8) 0.2582(3) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.4471 -0.4926 0.2537 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5004(3) -0.5141(6) 0.2639(3) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.5336(3) -0.4677(7) 0.2698(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.5554 -0.5016 0.2730 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5343(3) -0.3744(8) 0.2709(3) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.5566 -0.3440 0.2753 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4989(3) -0.6150(7) 0.2650(3) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.4662(3) -0.6607(7) 0.2720(3) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.4447 -0.6256 0.2757 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4641(3) -0.7551(7) 0.2735(3) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.4417 -0.7849 0.2782 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4972(3) -0.8075(7) 0.2676(2) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.5280(3) -0.7621(6) 0.2608(3) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.5496 -0.7962 0.2568 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5294(3) -0.6693(7) 0.2592(3) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.5518 -0.6406 0.2540 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4946(3) -0.9081(7) 0.2694(3) 0.0360(19) Uani 1 1 d . U . . .
C15 C 0.6111(3) -0.0326(8) 0.2723(3) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.6509(3) -0.0102(8) 0.2697(3) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.6683(4) -0.0043(13) 0.2433(3) 0.061(4) Uani 1 1 d . . . . .
H17 H 0.6545 -0.0150 0.2259 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7046(4) 0.0161(14) 0.2406(3) 0.067(5) Uani 1 1 d . . . . .
H18 H 0.7153 0.0201 0.2216 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7260(3) 0.0312(9) 0.2654(3) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.7082(4) 0.0266(18) 0.2920(3) 0.089(8) Uani 1 1 d . . . . .
H20 H 0.7215 0.0386 0.3096 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6714(4) 0.0049(16) 0.2937(3) 0.084(7) Uani 1 1 d . . . . .
H21 H 0.6602 0.0005 0.3125 0.101 Uiso 1 1 calc R U . . .
C22 C 0.7654(3) 0.0493(12) 0.2636(3) 0.053(2) Uani 1 1 d . U . . .
C23 C 0.7839(3) 0.0523(14) 0.2367(3) 0.065(3) Uani 1 1 d . U . . .
H23 H 0.7702 0.0451 0.2191 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8216(3) 0.0654(13) 0.2346(3) 0.064(3) Uani 1 1 d . U . . .
H24 H 0.8331 0.0694 0.2159 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8420(3) 0.0725(13) 0.2601(3) 0.058(3) Uani 1 1 d . U . . .
C26 C 0.8246(3) 0.0745(13) 0.2861(3) 0.059(2) Uani 1 1 d . U . . .
H26 H 0.8382 0.0852 0.3036 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7874(3) 0.0615(13) 0.2878(3) 0.059(2) Uani 1 1 d . U . . .
H27 H 0.7763 0.0608 0.3067 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8822(3) 0.0757(9) 0.2575(3) 0.044(2) Uani 1 1 d . U . . .
C29 C 0.4934(3) -0.0570(8) 0.3365(3) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.4889(3) -0.0404(9) 0.3689(3) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.4573(3) -0.0587(10) 0.3837(3) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.4368 -0.0819 0.3732 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4542(3) -0.0446(11) 0.4135(3) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.4318 -0.0599 0.4230 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4827(3) -0.0087(10) 0.4304(3) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5144(4) 0.0088(14) 0.4148(4) 0.074(5) Uani 1 1 d . . . . .
H34 H 0.5348 0.0334 0.4250 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5179(4) -0.0081(18) 0.3844(4) 0.089(7) Uani 1 1 d . . . . .
H35 H 0.5406 0.0032 0.3748 0.107 Uiso 1 1 calc R U . . .
C36 C 0.4805(3) 0.0036(12) 0.4616(3) 0.053(4) Uani 1 1 d . . . . .
C37 C 0.4477(4) 0.0307(10) 0.4753(4) 0.055(4) Uani 1 1 d . . . . .
H37 H 0.4265 0.0411 0.4636 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4456(4) 0.0426(11) 0.5059(3) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.4231 0.0599 0.5148 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4763(3) 0.0290(9) 0.5231(3) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.5086(4) 0.0073(13) 0.5096(3) 0.064(4) Uani 1 1 d . . . . .
H40 H 0.5301 0.0019 0.5213 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5111(4) -0.0067(15) 0.4804(4) 0.070(5) Uani 1 1 d . . . . .
H41 H 0.5341 -0.0240 0.4722 0.085 Uiso 1 1 calc R U . . .
C42 C 0.4735(3) 0.0401(8) 0.5553(3) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.4847(3) 0.1960(8) 0.6227(3) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.4826(3) 0.2964(8) 0.6223(3) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.4495(3) 0.3409(8) 0.6270(3) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.4281 0.3059 0.6310 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4471(4) 0.4375(8) 0.6258(3) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.4243 0.4672 0.6293 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4782(3) 0.4888(7) 0.6196(3) 0.033(2) Uani 1 1 d . . . . .
C48 C 0.5111(3) 0.4427(8) 0.6141(3) 0.042(3) Uani 1 1 d . . . . .
H48 H 0.5323 0.4779 0.6094 0.050 Uiso 1 1 calc R U . . .
C49 C 0.5144(4) 0.3478(8) 0.6151(3) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.5371 0.3185 0.6112 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4767(3) 0.5900(8) 0.6187(3) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.4429(3) 0.6349(8) 0.6140(3) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.4213 0.6000 0.6108 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4412(3) 0.7295(8) 0.6140(3) 0.037(2) Uani 1 1 d . . . . .
H52 H 0.4185 0.7592 0.6103 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4733(3) 0.7829(8) 0.6195(3) 0.033(2) Uani 1 1 d . . . . .
C54 C 0.5052(4) 0.7365(10) 0.6247(3) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.5268 0.7703 0.6289 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5069(3) 0.6422(8) 0.6241(3) 0.038(3) Uani 1 1 d . . . . .
H55 H 0.5297 0.6128 0.6276 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4710(3) 0.8839(8) 0.6204(3) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.3648(4) 0.0533(8) 0.6319(3) 0.046(3) Uani 1 1 d . . . . .
C58 C 0.3243(3) 0.0507(8) 0.6317(3) 0.041(3) Uani 1 1 d . . . . .
C59 C 0.3034(4) 0.0865(11) 0.6083(4) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.3156 0.1156 0.5923 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2654(3) 0.0801(10) 0.6079(3) 0.050(3) Uani 1 1 d . . . . .
H60 H 0.2519 0.1058 0.5920 0.060 Uiso 1 1 calc R U . . .
C61 C 0.2475(4) 0.0370(8) 0.6304(3) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.2676(3) -0.0019(11) 0.6534(3) 0.053(4) Uani 1 1 d . . . . .
H62 H 0.2553 -0.0350 0.6685 0.063 Uiso 1 1 calc R U . . .
C63 C 0.3056(4) 0.0076(11) 0.6545(3) 0.052(3) Uani 1 1 d . . . . .
H63 H 0.3188 -0.0156 0.6709 0.063 Uiso 1 1 calc R U . . .
C64 C 0.2069(3) 0.0268(9) 0.6292(3) 0.041(3) Uani 1 1 d . . . . .
C65 C 0.1879(4) 0.0275(12) 0.6027(3) 0.060(4) Uani 1 1 d . . . . .
H65 H 0.2012 0.0381 0.5850 0.072 Uiso 1 1 calc R U . . .
C66 C 0.1507(3) 0.0135(10) 0.6008(3) 0.047(3) Uani 1 1 d . . . . .
H66 H 0.1390 0.0111 0.5821 0.056 Uiso 1 1 calc R U . . .
C67 C 0.1302(4) 0.0028(10) 0.6266(3) 0.045(3) Uani 1 1 d . . . . .
C68 C 0.1483(3) 0.0064(10) 0.6534(3) 0.045(3) Uani 1 1 d . . . . .
H68 H 0.1347 0.0014 0.6711 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1861(4) 0.0171(10) 0.6545(3) 0.048(3) Uani 1 1 d . . . . .
H69 H 0.1979 0.0178 0.6731 0.057 Uiso 1 1 calc R U . . .
C70 C 0.0902(3) -0.0100(8) 0.6247(3) 0.040(3) Uani 1 1 d . . . . .
Zn5 Zn 0.67273(4) -0.53585(9) 0.53396(4) 0.0316(3) Uani 1 1 d . . . . .
Zn6 Zn 0.76516(4) -0.55447(9) 0.53063(4) 0.0303(3) Uani 1 1 d . . . . .
Zn7 Zn 0.71473(4) -0.43959(9) 0.85913(4) 0.0302(3) Uani 1 1 d . . . . .
Zn8 Zn 0.80706(4) -0.45596(8) 0.85467(4) 0.0300(3) Uani 1 1 d . . . . .
O21 O 0.6952(2) -0.4317(5) 0.5150(2) 0.045(2) Uani 1 1 d . . . . .
O22 O 0.7543(2) -0.4252(5) 0.5260(2) 0.045(2) Uani 1 1 d . . . . .
O23 O 0.7422(2) 0.3416(5) 0.5112(2) 0.0401(19) Uani 1 1 d . . . . .
O24 O 0.6830(2) 0.3363(5) 0.5259(2) 0.043(2) Uani 1 1 d . . . . .
O25 O 0.7459(2) -0.5714(7) 0.5718(2) 0.049(2) Uani 1 1 d . . . . .
O26 O 0.6892(2) -0.5198(7) 0.5755(2) 0.049(2) Uani 1 1 d . . . . .
O27 O 0.7304(2) -0.4162(6) 0.81809(19) 0.0407(18) Uani 1 1 d . . . . .
O28 O 0.7880(3) -0.4710(8) 0.8140(2) 0.053(2) Uani 1 1 d . . . . .
O29 O 0.6205(2) -0.5173(8) 0.5398(3) 0.062(3) Uani 1 1 d . . . . .
O30 O 0.6235(2) -0.5269(9) 0.4913(3) 0.068(3) Uani 1 1 d . . . . .
O31 O 0.3129(2) -0.4554(8) 0.4923(2) 0.059(3) Uani 1 1 d . . . . .
O32 O 0.3172(2) -0.4304(6) 0.5396(2) 0.046(2) Uani 1 1 d . U . . .
O33 O 0.7383(2) -0.3381(5) 0.8798(2) 0.0390(18) Uani 1 1 d . . . . .
O34 O 0.7975(2) -0.3304(5) 0.8660(2) 0.047(2) Uani 1 1 d . . . . .
O35 O 0.7848(3) 0.4355(6) 0.8730(2) 0.0447(18) Uani 1 1 d . U . . .
O36 O 0.7247(2) 0.4299(5) 0.8634(2) 0.0378(17) Uani 1 1 d . U . . .
O37 O 0.6636(2) -0.4212(7) 0.8547(3) 0.055(3) Uani 1 1 d . . . . .
O38 O 0.6651(2) -0.4605(7) 0.9019(3) 0.055(3) Uani 1 1 d . . . . .
O39 O 0.3550(2) -0.5280(7) 0.8918(2) 0.052(2) Uani 1 1 d . U . . .
O40 O 0.35909(19) -0.5277(7) 0.8442(2) 0.049(2) Uani 1 1 d . U . . .
C71 C 0.7245(3) -0.3866(8) 0.5205(3) 0.035(2) Uani 1 1 d . . . . .
C72 C 0.7225(4) -0.2864(7) 0.5197(3) 0.042(3) Uani 1 1 d . . . . .
C73 C 0.6902(3) -0.2406(8) 0.5140(3) 0.039(3) Uani 1 1 d . . . . .
H73 H 0.6685 -0.2747 0.5102 0.047 Uiso 1 1 calc R U . . .
C74 C 0.6887(4) -0.1484(8) 0.5138(3) 0.041(3) Uani 1 1 d . . . . .
H74 H 0.6663 -0.1189 0.5089 0.049 Uiso 1 1 calc R U . . .
C75 C 0.7198(3) -0.0946(7) 0.5207(3) 0.033(2) Uani 1 1 d . . . . .
C76 C 0.7525(3) -0.1395(7) 0.5268(3) 0.040(3) Uani 1 1 d . . . . .
H76 H 0.7739 -0.1054 0.5313 0.048 Uiso 1 1 calc R U . . .
C77 C 0.7535(3) -0.2341(7) 0.5263(3) 0.040(3) Uani 1 1 d . . . . .
H77 H 0.7760 -0.2644 0.5305 0.048 Uiso 1 1 calc R U . . .
C78 C 0.7180(3) 0.0073(7) 0.5203(3) 0.034(2) Uani 1 1 d . . . . .
C79 C 0.6848(3) 0.0520(8) 0.5247(3) 0.039(3) Uani 1 1 d . . . . .
H79 H 0.6632 0.0177 0.5283 0.047 Uiso 1 1 calc R U . . .
C80 C 0.6835(3) 0.1471(8) 0.5239(3) 0.039(3) Uani 1 1 d . . . . .
H80 H 0.6608 0.1776 0.5270 0.047 Uiso 1 1 calc R U . . .
C81 C 0.7139(3) 0.1964(7) 0.5188(3) 0.034(2) Uani 1 1 d . . . . .
C82 C 0.7474(3) 0.1535(7) 0.5138(3) 0.037(3) Uani 1 1 d . . . . .
H82 H 0.7689 0.1884 0.5100 0.044 Uiso 1 1 calc R U . . .
C83 C 0.7487(3) 0.0577(7) 0.5145(3) 0.039(3) Uani 1 1 d . . . . .
H83 H 0.7712 0.0273 0.5108 0.047 Uiso 1 1 calc R U . . .
C84 C 0.7138(3) 0.3000(7) 0.5183(3) 0.033(2) Uani 1 1 d . . . . .
C85 C 0.7197(3) -0.5411(7) 0.5865(3) 0.035(3) Uani 1 1 d . . . . .
C86 C 0.7251(3) -0.5312(8) 0.6183(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.7579(4) -0.5471(11) 0.6311(3) 0.051(3) Uani 1 1 d . . . . .
H87 H 0.7779 -0.5687 0.6196 0.061 Uiso 1 1 calc R U . . .
C88 C 0.7622(4) -0.5319(12) 0.6611(3) 0.057(4) Uani 1 1 d . . . . .
H88 H 0.7859 -0.5406 0.6692 0.068 Uiso 1 1 calc R U . . .
C89 C 0.7352(4) -0.5057(10) 0.6793(3) 0.047(3) Uani 1 1 d . . . . .
C90 C 0.6993(5) -0.5039(19) 0.6668(4) 0.096(8) Uani 1 1 d . . . . .
H90 H 0.6786 -0.4966 0.6792 0.115 Uiso 1 1 calc R U . . .
C91 C 0.6942(4) -0.5127(17) 0.6367(4) 0.088(7) Uani 1 1 d . . . . .
H91 H 0.6705 -0.5064 0.6284 0.105 Uiso 1 1 calc R U . . .
C92 C 0.7406(4) -0.4890(15) 0.7104(4) 0.072(3) Uani 1 1 d . U . . .
C93 C 0.7727(5) -0.5199(16) 0.7249(4) 0.084(3) Uani 1 1 d . U . . .
H93 H 0.7908 -0.5527 0.7142 0.100 Uiso 1 1 calc R U . . .
C94 C 0.7779(5) -0.5024(16) 0.7548(4) 0.083(3) Uani 1 1 d . U . . .
H94 H 0.8004 -0.5199 0.7637 0.100 Uiso 1 1 calc R U . . .
C95 C 0.7516(4) -0.4607(14) 0.7716(3) 0.071(3) Uani 1 1 d . U . . .
C96 C 0.7201(4) -0.4345(13) 0.7579(3) 0.067(3) Uani 1 1 d . U . . .
H96 H 0.7011 -0.4074 0.7693 0.081 Uiso 1 1 calc R U . . .
C97 C 0.7148(4) -0.4461(13) 0.7277(3) 0.070(3) Uani 1 1 d . U . . .
H97 H 0.6929 -0.4240 0.7189 0.084 Uiso 1 1 calc R U . . .
C98 C 0.7575(4) -0.4474(7) 0.8030(3) 0.040(3) Uani 1 1 d . . . . .
C99 C 0.6062(4) -0.5164(11) 0.5146(4) 0.064(5) Uani 1 1 d . . . . .
C100 C 0.5645(3) -0.5068(11) 0.5129(3) 0.049(3) Uani 1 1 d . . . . .
C101 C 0.5469(4) -0.4903(17) 0.4873(4) 0.088(7) Uani 1 1 d . . . . .
H101 H 0.5607 -0.4885 0.4695 0.106 Uiso 1 1 calc R U . . .
C102 C 0.5100(4) -0.4763(19) 0.4862(3) 0.094(8) Uani 1 1 d . . . . .
H102 H 0.4988 -0.4635 0.4678 0.112 Uiso 1 1 calc R U . . .
C103 C 0.4889(4) -0.4800(13) 0.5108(3) 0.057(4) Uani 1 1 d . . . . .
C104 C 0.5064(4) -0.5015(15) 0.5369(4) 0.071(4) Uani 1 1 d . U . . .
H104 H 0.4926 -0.5090 0.5544 0.085 Uiso 1 1 calc R U . . .
C105 C 0.5446(5) -0.5121(18) 0.5374(4) 0.092(7) Uani 1 1 d . . . . .
H105 H 0.5565 -0.5233 0.5556 0.110 Uiso 1 1 calc R U . . .
C106 C 0.4494(4) -0.4666(13) 0.5111(3) 0.060(4) Uani 1 1 d . . . . .
C107 C 0.4267(4) -0.4822(15) 0.4858(3) 0.067(5) Uani 1 1 d . . . . .
H107 H 0.4379 -0.5000 0.4678 0.080 Uiso 1 1 calc R U . . .
C108 C 0.3901(4) -0.4723(15) 0.4867(3) 0.069(5) Uani 1 1 d . . . . .
H108 H 0.3761 -0.4818 0.4694 0.083 Uiso 1 1 calc R U . . .
C109 C 0.3725(4) -0.4481(11) 0.5130(4) 0.053(3) Uani 1 1 d . . . . .
C110 C 0.3922(3) -0.4323(13) 0.5372(3) 0.064(5) Uani 1 1 d . . . . .
H110 H 0.3803 -0.4125 0.5547 0.077 Uiso 1 1 calc R U . . .
C111 C 0.4313(3) -0.4449(15) 0.5372(3) 0.079(7) Uani 1 1 d . . . . .
H111 H 0.4447 -0.4386 0.5550 0.095 Uiso 1 1 calc R U . . .
C112 C 0.3318(5) -0.4448(12) 0.5139(3) 0.059(4) Uani 1 1 d . . . . .
C113 C 0.7659(3) -0.2951(7) 0.8740(3) 0.034(2) Uani 1 1 d . . . . .
C114 C 0.7654(3) -0.1920(8) 0.8751(3) 0.036(2) Uani 1 1 d . . . . .
C115 C 0.7964(3) -0.1415(8) 0.8703(3) 0.041(3) Uani 1 1 d . . . . .
H115 H 0.8190 -0.1720 0.8672 0.049 Uiso 1 1 calc R U . . .
C116 C 0.7953(3) -0.0471(7) 0.8698(3) 0.038(3) Uani 1 1 d . . . . .
H116 H 0.8171 -0.0129 0.8667 0.046 Uiso 1 1 calc R U . . .
C117 C 0.7616(3) -0.0018(6) 0.8742(3) 0.031(2) Uani 1 1 d . . . . .
C118 C 0.7303(3) -0.0547(7) 0.8787(3) 0.034(2) Uani 1 1 d . . . . .
H118 H 0.7073 -0.0256 0.8814 0.040 Uiso 1 1 calc R U . . .
C119 C 0.7325(3) -0.1485(8) 0.8794(3) 0.037(3) Uani 1 1 d . . . . .
H119 H 0.7110 -0.1837 0.8828 0.045 Uiso 1 1 calc R U . . .
C120 C 0.7597(3) 0.1003(6) 0.8729(2) 0.027(2) Uani 1 1 d . . . . .
C121 C 0.7271(3) 0.1456(6) 0.8653(3) 0.035(3) Uani 1 1 d . . . . .
H121 H 0.7057 0.1110 0.8610 0.042 Uiso 1 1 calc R U . . .
C122 C 0.7258(3) 0.2409(6) 0.8640(3) 0.030(2) Uani 1 1 d . . . . .
H122 H 0.7036 0.2709 0.8587 0.036 Uiso 1 1 calc R U . . .
C123 C 0.7567(3) 0.2921(7) 0.8705(2) 0.031(2) Uani 1 1 d . . . . .
C124 C 0.7891(3) 0.2466(7) 0.8779(3) 0.032(2) Uani 1 1 d . . . . .
H124 H 0.8105 0.2815 0.8818 0.038 Uiso 1 1 calc R U . . .
C125 C 0.7909(3) 0.1525(8) 0.8797(3) 0.038(2) Uani 1 1 d . . . . .
H125 H 0.8130 0.1233 0.8855 0.045 Uiso 1 1 calc R U . . .
C126 C 0.7551(3) 0.3938(7) 0.8687(3) 0.0373(19) Uani 1 1 d . U . . .
C127 C 0.6472(4) -0.4437(10) 0.8787(4) 0.054(4) Uani 1 1 d . . . . .
C128 C 0.6065(4) -0.4470(10) 0.8784(3) 0.052(3) Uani 1 1 d . . . . .
C129 C 0.5877(4) -0.4813(15) 0.9019(4) 0.073(5) Uani 1 1 d . . . . .
H129 H 0.6005 -0.4972 0.9194 0.087 Uiso 1 1 calc R U . . .
C130 C 0.5498(3) -0.4930(14) 0.9006(3) 0.065(5) Uani 1 1 d . . . . .
H130 H 0.5372 -0.5212 0.9165 0.077 Uiso 1 1 calc R U . . .
C131 C 0.5298(4) -0.4629(14) 0.8754(4) 0.064(5) Uani 1 1 d . . . . .
C132 C 0.5491(4) -0.4296(15) 0.8519(4) 0.077(6) Uani 1 1 d . . . . .
H132 H 0.5364 -0.4087 0.8348 0.092 Uiso 1 1 calc R U . . .
C133 C 0.5872(4) -0.4262(13) 0.8528(4) 0.073(6) Uani 1 1 d . . . . .
H133 H 0.6003 -0.4092 0.8356 0.088 Uiso 1 1 calc R U . . .
C134 C 0.4894(4) -0.4763(13) 0.8742(3) 0.060(4) Uani 1 1 d . . . . .
C135 C 0.4687(4) -0.4788(11) 0.8995(3) 0.054(4) Uani 1 1 d . . . . .
H135 H 0.4802 -0.4725 0.9182 0.065 Uiso 1 1 calc R U . . .
C136 C 0.4306(4) -0.4905(12) 0.8979(3) 0.057(4) Uani 1 1 d . . . . .
H136 H 0.4165 -0.4887 0.9155 0.069 Uiso 1 1 calc R U . . .
C137 C 0.4137(3) -0.5042(11) 0.8719(3) 0.050(3) Uani 1 1 d . . . . .
C138 C 0.4346(4) -0.5035(17) 0.8458(4) 0.083(7) Uani 1 1 d . . . . .
H138 H 0.4233 -0.5136 0.8272 0.100 Uiso 1 1 calc R U . . .
C139 C 0.4724(4) -0.4876(18) 0.8477(4) 0.094(8) Uani 1 1 d . . . . .
H139 H 0.4866 -0.4846 0.8302 0.113 Uiso 1 1 calc R U . . .
C140 C 0.3738(3) -0.5208(10) 0.8697(3) 0.050(2) Uani 1 1 d . U . . .
O56 O 0.8433(4) -0.1540(11) 0.5368(4) 0.106(4) Uani 1 1 d . U . A 3
N20 N 0.8850(6) -0.2622(14) 0.5395(5) 0.107(4) Uani 1 1 d . U . A 3
C210 C 0.8696(6) -0.1908(16) 0.5473(6) 0.098(5) Uani 1 1 d . U . A 3
H210 H 0.8802 -0.1608 0.5638 0.118 Uiso 1 1 calc R U . A 3
C211 C 0.8640(8) -0.3178(19) 0.5176(7) 0.132(7) Uani 1 1 d . U . A 3
H21A H 0.8518 -0.3687 0.5276 0.198 Uiso 1 1 calc R U . A 3
H21B H 0.8809 -0.3420 0.5027 0.198 Uiso 1 1 calc R U . A 3
H21C H 0.8456 -0.2791 0.5080 0.198 Uiso 1 1 calc R U . A 3
C212 C 0.9194(7) -0.2960(17) 0.5514(6) 0.118(6) Uani 1 1 d . U . A 3
H21D H 0.9332 -0.2450 0.5601 0.176 Uiso 1 1 calc R U . A 3
H21E H 0.9339 -0.3236 0.5355 0.176 Uiso 1 1 calc R U . A 3
H21F H 0.9145 -0.3421 0.5665 0.176 Uiso 1 1 calc R U . A 3
O52 O 0.7750(7) -0.2262(19) 0.7633(7) 0.204(10) Uani 1 1 d D U . B 6
N16 N 0.8326(10) -0.266(2) 0.7785(9) 0.194(9) Uani 1 1 d . U . B 6
C198 C 0.7995(10) -0.227(3) 0.7876(11) 0.194(10) Uani 1 1 d D U . B 6
H198 H 0.7942 -0.2041 0.8068 0.233 Uiso 1 1 calc R U . B 6
C199 C 0.8445(8) -0.286(3) 0.7500(7) 0.198(10) Uani 1 1 d D U . B 6
H19A H 0.8566 -0.3455 0.7498 0.297 Uiso 1 1 calc R U . B 6
H19B H 0.8619 -0.2385 0.7435 0.297 Uiso 1 1 calc R U . B 6
H19C H 0.8235 -0.2866 0.7366 0.297 Uiso 1 1 calc R U . B 6
C200 C 0.8599(9) -0.256(3) 0.8038(7) 0.199(11) Uani 1 1 d D U . B 6
H20A H 0.8466 -0.2419 0.8220 0.299 Uiso 1 1 calc R U . B 6
H20B H 0.8735 -0.3131 0.8061 0.299 Uiso 1 1 calc R U . B 6
H20C H 0.8770 -0.2059 0.7994 0.299 Uiso 1 1 calc R U . B 6
O50 O 0.6222(3) -0.3325(10) 0.7782(3) 0.093(3) Uani 1 1 d D U . C 3
N14 N 0.6630(5) -0.2231(11) 0.7921(4) 0.094(3) Uani 1 1 d D U . C 3
C192 C 0.6466(5) -0.3043(12) 0.7947(5) 0.092(3) Uani 1 1 d D U . C 3
H192 H 0.6542 -0.3430 0.8104 0.111 Uiso 1 1 calc R U . C 3
C193 C 0.6469(6) -0.1578(15) 0.7728(5) 0.101(4) Uani 1 1 d . U . C 3
H19D H 0.6260 -0.1856 0.7627 0.151 Uiso 1 1 calc R U . C 3
H19E H 0.6651 -0.1379 0.7583 0.151 Uiso 1 1 calc R U . C 3
H19F H 0.6386 -0.1048 0.7842 0.151 Uiso 1 1 calc R U . C 3
C194 C 0.6947(6) -0.1940(15) 0.8100(5) 0.096(4) Uani 1 1 d . U . C 3
H19G H 0.6988 -0.2382 0.8258 0.143 Uiso 1 1 calc R U . C 3
H19H H 0.6898 -0.1335 0.8184 0.143 Uiso 1 1 calc R U . C 3
H19I H 0.7166 -0.1908 0.7975 0.143 Uiso 1 1 calc R U . C 3
O41 O 0.3771(4) -0.0706(11) 0.8760(3) 0.096(3) Uani 1 1 d D U . D 3
N5 N 0.4132(5) -0.1808(11) 0.8574(4) 0.101(3) Uani 1 1 d D U . D 3
C165 C 0.3977(5) -0.0983(12) 0.8563(4) 0.094(3) Uani 1 1 d D U . D 3
H165 H 0.4026 -0.0597 0.8399 0.113 Uiso 1 1 calc R U . D 3
C166 C 0.4016(6) -0.2496(15) 0.8783(5) 0.107(4) Uani 1 1 d D U . D 3
H16D H 0.4095 -0.2318 0.8981 0.160 Uiso 1 1 calc R U . D 3
H16E H 0.4126 -0.3086 0.8731 0.160 Uiso 1 1 calc R U . D 3
H16F H 0.3748 -0.2549 0.8779 0.160 Uiso 1 1 calc R U . D 3
C167 C 0.4379(6) -0.2162(17) 0.8352(5) 0.110(4) Uani 1 1 d D U . D 3
H16G H 0.4313 -0.1910 0.8160 0.166 Uiso 1 1 calc R U . D 3
H16H H 0.4362 -0.2831 0.8346 0.166 Uiso 1 1 calc R U . D 3
H16I H 0.4631 -0.1983 0.8401 0.166 Uiso 1 1 calc R U . D 3
O54 O 0.8618(3) -0.5162(9) 0.6219(3) 0.093(3) Uani 1 1 d D U . E 3
N18 N 0.8300(4) -0.3891(9) 0.6083(4) 0.089(3) Uani 1 1 d D U . E 3
C204 C 0.8416(4) -0.4748(10) 0.6045(4) 0.087(3) Uani 1 1 d D U . E 3
H204 H 0.8340 -0.5062 0.5872 0.104 Uiso 1 1 calc R U . E 3
C205 C 0.8426(6) -0.3300(13) 0.6317(4) 0.094(4) Uani 1 1 d D U . E 3
H20D H 0.8235 -0.3253 0.6469 0.140 Uiso 1 1 calc R U . E 3
H20E H 0.8478 -0.2690 0.6238 0.140 Uiso 1 1 calc R U . E 3
H20F H 0.8649 -0.3557 0.6404 0.140 Uiso 1 1 calc R U . E 3
C206 C 0.8039(5) -0.3500(13) 0.5878(5) 0.090(4) Uani 1 1 d D U . E 3
H20G H 0.7999 -0.3926 0.5715 0.135 Uiso 1 1 calc R U . E 3
H20H H 0.8134 -0.2920 0.5802 0.135 Uiso 1 1 calc R U . E 3
H20I H 0.7806 -0.3390 0.5980 0.135 Uiso 1 1 calc R U . E 3
O42 O 0.3924(5) -0.1780(14) 0.6997(4) 0.124(4) Uani 1 1 d . U . F 3
N6 N 0.3502(5) -0.2193(18) 0.6663(4) 0.128(4) Uani 1 1 d . U . F 3
C168 C 0.3825(6) -0.184(2) 0.6737(5) 0.123(4) Uani 1 1 d . U . F 3
H168 H 0.3984 -0.1623 0.6586 0.148 Uiso 1 1 calc R U . F 3
C169 C 0.3272(7) -0.261(2) 0.6886(6) 0.134(5) Uani 1 1 d . U . F 3
H16J H 0.3293 -0.3280 0.6873 0.200 Uiso 1 1 calc R U . F 3
H16K H 0.3016 -0.2433 0.6853 0.200 Uiso 1 1 calc R U . F 3
H16L H 0.3350 -0.2407 0.7081 0.200 Uiso 1 1 calc R U . F 3
C170 C 0.3411(7) -0.229(2) 0.6355(5) 0.130(5) Uani 1 1 d . U . F 3
H17A H 0.3158 -0.2085 0.6322 0.194 Uiso 1 1 calc R U . F 3
H17B H 0.3437 -0.2928 0.6296 0.194 Uiso 1 1 calc R U . F 3
H17C H 0.3578 -0.1906 0.6237 0.194 Uiso 1 1 calc R U . F 3
O49 O 0.7567(6) -0.2194(12) 0.9479(4) 0.126(7) Uani 1 1 d D . . G 3
N13 N 0.6952(6) -0.1871(11) 0.9524(4) 0.105(7) Uani 1 1 d D . . G 3
C189 C 0.7308(6) -0.1666(15) 0.9530(5) 0.113(11) Uani 1 1 d D . . G 3
H189 H 0.7371 -0.1052 0.9578 0.136 Uiso 1 1 calc R U . G 3
C190 C 0.6846(7) -0.2792(11) 0.9442(6) 0.118(10) Uani 1 1 d D . . G 3
H19J H 0.7062 -0.3130 0.9375 0.178 Uiso 1 1 calc R U . G 3
H19K H 0.6665 -0.2765 0.9283 0.178 Uiso 1 1 calc R U . G 3
H19L H 0.6739 -0.3102 0.9613 0.178 Uiso 1 1 calc R U . G 3
C191 C 0.6682(8) -0.1195(16) 0.9609(6) 0.153(14) Uani 1 1 d D . . G 3
H19M H 0.6582 -0.1351 0.9803 0.230 Uiso 1 1 calc R U . G 3
H19N H 0.6483 -0.1185 0.9464 0.230 Uiso 1 1 calc R U . G 3
H19O H 0.6797 -0.0590 0.9618 0.230 Uiso 1 1 calc R U . G 3
O43 O 0.4886(4) -0.4454(10) 0.6899(3) 0.092(4) Uani 1 1 d D . . H 3
N7 N 0.4288(4) -0.4861(10) 0.6965(3) 0.079(4) Uani 1 1 d D . . H 3
C171 C 0.4648(4) -0.5028(11) 0.6960(3) 0.074(5) Uani 1 1 d D . . H 3
H171 H 0.4727 -0.5631 0.7007 0.089 Uiso 1 1 calc R U . H 3
C172 C 0.4155(8) -0.3944(13) 0.6906(5) 0.124(10) Uani 1 1 d D . . H 3
H17D H 0.4363 -0.3520 0.6897 0.187 Uiso 1 1 calc R U . H 3
H17E H 0.3987 -0.3756 0.7063 0.187 Uiso 1 1 calc R U . H 3
H17F H 0.4026 -0.3938 0.6717 0.187 Uiso 1 1 calc R U . H 3
C173 C 0.4034(7) -0.5589(16) 0.7038(5) 0.117(9) Uani 1 1 d D . . H 3
H17G H 0.4171 -0.6137 0.7096 0.176 Uiso 1 1 calc R U . H 3
H17H H 0.3881 -0.5729 0.6867 0.176 Uiso 1 1 calc R U . H 3
H17I H 0.3877 -0.5393 0.7202 0.176 Uiso 1 1 calc R U . H 3
O51 O 0.6767(5) -0.2255(13) 0.6977(5) 0.163(8) Uani 1 1 d D U . I 5
N15 N 0.7368(9) -0.236(2) 0.6857(9) 0.191(9) Uani 1 1 d . U . I 5
C195 C 0.7109(7) -0.219(2) 0.7024(11) 0.180(9) Uani 1 1 d D U . I 5
H195 H 0.7176 -0.1966 0.7214 0.216 Uiso 1 1 calc R U . I 5
C196 C 0.7238(8) -0.271(2) 0.6528(6) 0.202(11) Uani 1 1 d D U . I 5
H19P H 0.7037 -0.3152 0.6548 0.303 Uiso 1 1 calc R U . I 5
H19Q H 0.7445 -0.3005 0.6428 0.303 Uiso 1 1 calc R U . I 5
H19R H 0.7155 -0.2185 0.6412 0.303 Uiso 1 1 calc R U . I 5
C197 C 0.7736(7) -0.236(2) 0.6904(8) 0.194(10) Uani 1 1 d D U . I 5
H19S H 0.7824 -0.1729 0.6912 0.291 Uiso 1 1 calc R U . I 5
H19T H 0.7859 -0.2685 0.6743 0.291 Uiso 1 1 calc R U . I 5
H19U H 0.7790 -0.2670 0.7091 0.291 Uiso 1 1 calc R U . I 5
O44 O 0.5109(4) -0.6973(9) 0.6927(3) 0.086(4) Uani 1 1 d D . . J 3
N8 N 0.5726(4) -0.6745(8) 0.6816(4) 0.084(5) Uani 1 1 d D . . J 3
C174 C 0.5374(4) -0.6512(13) 0.6844(4) 0.094(7) Uani 1 1 d D . . J 3
H174 H 0.5319 -0.5897 0.6793 0.113 Uiso 1 1 calc R U . J 3
C175 C 0.5822(5) -0.7668(12) 0.6903(7) 0.130(12) Uani 1 1 d D . . J 3
H17J H 0.5615 -0.7945 0.7008 0.195 Uiso 1 1 calc R U . J 3
H17K H 0.6037 -0.7651 0.7032 0.195 Uiso 1 1 calc R U . J 3
H17L H 0.5878 -0.8032 0.6728 0.195 Uiso 1 1 calc R U . J 3
C176 C 0.5988(7) -0.6106(15) 0.6693(6) 0.127(10) Uani 1 1 d D . . J 3
H17M H 0.6041 -0.6275 0.6488 0.190 Uiso 1 1 calc R U . J 3
H17N H 0.6215 -0.6125 0.6808 0.190 Uiso 1 1 calc R U . J 3
H17O H 0.5885 -0.5486 0.6699 0.190 Uiso 1 1 calc R U . J 3
O53 O 0.8830(3) -0.5781(8) 0.7622(3) 0.078(4) Uani 1 1 d D . . K 3
N17 N 0.8525(4) -0.6881(8) 0.7872(3) 0.071(4) Uani 1 1 d D . . K 3
C201 C 0.8641(3) -0.6024(8) 0.7834(3) 0.055(3) Uani 1 1 d D . . K 3
H201 H 0.8576 -0.5577 0.7977 0.066 Uiso 1 1 calc R U . K 3
C202 C 0.8625(8) -0.7588(12) 0.7664(5) 0.138(13) Uani 1 1 d D . . K 3
H20J H 0.8749 -0.7309 0.7495 0.207 Uiso 1 1 calc R U . K 3
H20K H 0.8403 -0.7904 0.7597 0.207 Uiso 1 1 calc R U . K 3
H20L H 0.8789 -0.8027 0.7759 0.207 Uiso 1 1 calc R U . K 3
C203 C 0.8319(6) -0.7063(15) 0.8138(4) 0.106(8) Uani 1 1 d D . . K 3
H20M H 0.8443 -0.7540 0.8253 0.160 Uiso 1 1 calc R U . K 3
H20N H 0.8072 -0.7269 0.8086 0.160 Uiso 1 1 calc R U . K 3
H20O H 0.8303 -0.6502 0.8256 0.160 Uiso 1 1 calc R U . K 3
O45 O 0.6018(5) -0.0692(13) 0.5172(5) 0.120(5) Uani 1 1 d . U . L 3
N9 N 0.5754(7) -0.199(2) 0.5318(7) 0.137(5) Uani 1 1 d . U . L 3
C177 C 0.5847(8) -0.110(2) 0.5367(9) 0.134(6) Uani 1 1 d . U . L 3
H177 H 0.5782 -0.0801 0.5545 0.161 Uiso 1 1 calc R U . L 3
C178 C 0.5801(9) -0.248(2) 0.5054(8) 0.156(8) Uani 1 1 d . U . L 3
H17P H 0.5567 -0.2509 0.4949 0.234 Uiso 1 1 calc R U . L 3
H17Q H 0.5885 -0.3104 0.5099 0.234 Uiso 1 1 calc R U . L 3
H17R H 0.5984 -0.2171 0.4932 0.234 Uiso 1 1 calc R U . L 3
C179 C 0.5524(9) -0.216(2) 0.5555(8) 0.159(8) Uani 1 1 d . U . L 3
H17S H 0.5567 -0.1697 0.5708 0.239 Uiso 1 1 calc R U . L 3
H17T H 0.5574 -0.2769 0.5635 0.239 Uiso 1 1 calc R U . L 3
H17U H 0.5269 -0.2127 0.5489 0.239 Uiso 1 1 calc R U . L 3
O55 O 0.8365(5) 0.1123(13) 0.4910(4) 0.114(5) Uani 1 1 d . U . M 3
N19 N 0.8490(6) 0.1264(17) 0.5389(5) 0.117(4) Uani 1 1 d . U . M 3
C207 C 0.8458(7) 0.078(2) 0.5141(6) 0.114(5) Uani 1 1 d . U . M 3
H207 H 0.8508 0.0138 0.5146 0.137 Uiso 1 1 calc R U . M 3
C208 C 0.8375(8) 0.2181(19) 0.5409(7) 0.130(7) Uani 1 1 d . U . M 3
H20P H 0.8372 0.2455 0.5212 0.194 Uiso 1 1 calc R U . M 3
H20Q H 0.8544 0.2522 0.5536 0.194 Uiso 1 1 calc R U . M 3
H20R H 0.8128 0.2203 0.5494 0.194 Uiso 1 1 calc R U . M 3
C209 C 0.8571(9) 0.088(2) 0.5663(6) 0.137(7) Uani 1 1 d . U . M 3
H20S H 0.8343 0.0691 0.5759 0.206 Uiso 1 1 calc R U . M 3
H20T H 0.8695 0.1336 0.5786 0.206 Uiso 1 1 calc R U . M 3
H20U H 0.8730 0.0348 0.5636 0.206 Uiso 1 1 calc R U . M 3
O46 O 0.5949(3) -0.4209(10) 0.6293(3) 0.092(5) Uani 1 1 d D . . N 3
N10 N 0.6278(4) -0.3136(7) 0.6052(3) 0.065(3) Uani 1 1 d D . . N 3
C180 C 0.6151(4) -0.3987(9) 0.6086(4) 0.079(5) Uani 1 1 d D . . N 3
H180 H 0.6217 -0.4439 0.5945 0.094 Uiso 1 1 calc R U . N 3
C181 C 0.6192(8) -0.2447(14) 0.6270(5) 0.114(9) Uani 1 1 d D . . N 3
H18A H 0.5999 -0.2676 0.6401 0.171 Uiso 1 1 calc R U . N 3
H18B H 0.6106 -0.1890 0.6171 0.171 Uiso 1 1 calc R U . N 3
H18C H 0.6411 -0.2306 0.6385 0.171 Uiso 1 1 calc R U . N 3
C182 C 0.6518(6) -0.2880(16) 0.5811(5) 0.107(8) Uani 1 1 d D . . N 3
H18D H 0.6644 -0.3425 0.5737 0.161 Uiso 1 1 calc R U . N 3
H18E H 0.6699 -0.2435 0.5881 0.161 Uiso 1 1 calc R U . N 3
H18F H 0.6372 -0.2606 0.5653 0.161 Uiso 1 1 calc R U . N 3
O47 O 0.7390(6) -0.7856(16) 0.6637(5) 0.149(8) Uani 1 1 d . . . O 3
N11 N 0.7073(6) -0.7737(12) 0.6201(5) 0.094(5) Uani 1 1 d . . . O 3
C183 C 0.7084(10) -0.7706(19) 0.6501(6) 0.126(10) Uani 1 1 d . . . O 3
H183 H 0.6868 -0.7574 0.6610 0.151 Uiso 1 1 calc R U . O 3
C184 C 0.7410(8) -0.7957(17) 0.6044(8) 0.144(13) Uani 1 1 d . . . O 3
H18G H 0.7392 -0.8575 0.5961 0.216 Uiso 1 1 calc R U . O 3
H18H H 0.7618 -0.7930 0.6180 0.216 Uiso 1 1 calc R U . O 3
H18I H 0.7448 -0.7514 0.5885 0.216 Uiso 1 1 calc R U . O 3
C185 C 0.6724(7) -0.7599(14) 0.6065(6) 0.102(7) Uani 1 1 d . . . O 3
H18J H 0.6646 -0.8167 0.5969 0.153 Uiso 1 1 calc R U . O 3
H18K H 0.6744 -0.7111 0.5918 0.153 Uiso 1 1 calc R U . O 3
H18L H 0.6544 -0.7425 0.6215 0.153 Uiso 1 1 calc R U . O 3
O48 O 0.6461(4) 0.0121(13) 0.8615(4) 0.119(4) Uani 1 1 d D U . P 3
N12 N 0.6074(5) -0.1136(13) 0.8563(4) 0.112(4) Uani 1 1 d D U . P 3
C186 C 0.6209(5) -0.0314(14) 0.8497(5) 0.115(4) Uani 1 1 d D U . P 3
H186 H 0.6095 -0.0016 0.8335 0.138 Uiso 1 1 calc R U . P 3
C187 C 0.6265(6) -0.1563(18) 0.8806(5) 0.118(5) Uani 1 1 d D U . P 3
H18M H 0.6449 -0.1988 0.8729 0.177 Uiso 1 1 calc R U . P 3
H18N H 0.6089 -0.1898 0.8928 0.177 Uiso 1 1 calc R U . P 3
H18O H 0.6385 -0.1090 0.8925 0.177 Uiso 1 1 calc R U . P 3
C188 C 0.5773(5) -0.1488(18) 0.8389(5) 0.112(5) Uani 1 1 d D U . P 3
H18P H 0.5733 -0.1089 0.8219 0.169 Uiso 1 1 calc R U . P 3
H18Q H 0.5550 -0.1505 0.8510 0.169 Uiso 1 1 calc R U . P 3
H18R H 0.5832 -0.2107 0.8321 0.169 Uiso 1 1 calc R U . P 3
N1 N 0.8035(4) -0.4491(9) 0.9451(3) 0.055(3) Uani 1 1 d . . . Q 4
N2 N 0.6784(4) -0.8085(10) 0.9301(3) 0.062(3) Uani 1 1 d . . . Q 4
C141 C 0.7672(4) -0.4280(13) 0.9438(4) 0.065(4) Uani 1 1 d . . . Q 4
H141 H 0.7593 -0.3661 0.9434 0.078 Uiso 1 1 calc R U . Q 4
C142 C 0.7420(5) -0.4996(12) 0.9432(4) 0.067(5) Uani 1 1 d . . . Q 4
H142 H 0.7166 -0.4859 0.9434 0.080 Uiso 1 1 calc R U . Q 4
C143 C 0.7531(4) -0.5901(10) 0.9424(3) 0.050(3) Uani 1 1 d . . . Q 4
C144 C 0.7916(4) -0.6072(10) 0.9438(3) 0.054(3) Uani 1 1 d . . . Q 4
H144 H 0.8007 -0.6681 0.9444 0.065 Uiso 1 1 calc R U . Q 4
C145 C 0.8149(5) -0.5348(14) 0.9444(4) 0.070(5) Uani 1 1 d . . . Q 4
H145 H 0.8405 -0.5463 0.9444 0.084 Uiso 1 1 calc R U . Q 4
C146 C 0.8299(5) -0.3739(11) 0.9467(4) 0.069(5) Uani 1 1 d . . . Q 4
H14A H 0.8472 -0.3854 0.9628 0.103 Uiso 1 1 calc R U . Q 4
H14B H 0.8169 -0.3163 0.9503 0.103 Uiso 1 1 calc R U . Q 4
H14C H 0.8434 -0.3698 0.9280 0.103 Uiso 1 1 calc R U . Q 4
C147 C 0.7279(4) -0.6672(11) 0.9395(3) 0.053(3) Uani 1 1 d . . . Q 4
C148 C 0.6907(4) -0.6504(11) 0.9303(4) 0.060(4) Uani 1 1 d . . . Q 4
H148 H 0.6825 -0.5895 0.9270 0.072 Uiso 1 1 calc R U . Q 4
C149 C 0.6679(5) -0.7203(10) 0.9264(4) 0.062(4) Uani 1 1 d . . . Q 4
H149 H 0.6433 -0.7079 0.9208 0.075 Uiso 1 1 calc R U . Q 4
C150 C 0.7133(6) -0.8290(12) 0.9398(4) 0.073(5) Uani 1 1 d . . . Q 4
H150 H 0.7204 -0.8908 0.9430 0.088 Uiso 1 1 calc R U . Q 4
C151 C 0.7380(5) -0.7586(11) 0.9446(3) 0.058(4) Uani 1 1 d . . . Q 4
H151 H 0.7620 -0.7723 0.9514 0.069 Uiso 1 1 calc R U . Q 4
C152 C 0.6535(5) -0.8841(13) 0.9247(4) 0.078(5) Uani 1 1 d . . . Q 4
H15A H 0.6443 -0.9076 0.9435 0.117 Uiso 1 1 calc R U . Q 4
H15B H 0.6665 -0.9330 0.9143 0.117 Uiso 1 1 calc R U . Q 4
H15C H 0.6329 -0.8628 0.9127 0.117 Uiso 1 1 calc R U . Q 4
N3 N 0.4594(3) 0.0802(9) 0.6972(2) 0.049(3) Uani 1 1 d . . . R 4
N4 N 0.5812(3) -0.2877(9) 0.7025(3) 0.055(3) Uani 1 1 d . . . R 4
C153 C 0.4455(4) -0.0066(9) 0.6966(3) 0.046(3) Uani 1 1 d . . . R 4
H153 H 0.4199 -0.0173 0.6961 0.055 Uiso 1 1 calc R U . R 4
C154 C 0.4705(4) -0.0794(10) 0.6968(3) 0.050(3) Uani 1 1 d . . . R 4
H154 H 0.4613 -0.1402 0.6961 0.059 Uiso 1 1 calc R U . R 4
C155 C 0.5079(4) -0.0659(9) 0.6981(3) 0.042(3) Uani 1 1 d . . . R 4
C156 C 0.5199(4) 0.0248(11) 0.6991(3) 0.051(3) Uani 1 1 d . . . R 4
H156 H 0.5454 0.0372 0.7006 0.062 Uiso 1 1 calc R U . R 4
C157 C 0.4963(4) 0.0946(12) 0.6981(4) 0.060(4) Uani 1 1 d . . . R 4
H157 H 0.5054 0.1556 0.6981 0.072 Uiso 1 1 calc R U . R 4
C158 C 0.4341(4) 0.1611(11) 0.6968(4) 0.061(4) Uani 1 1 d . . . R 4
H15D H 0.4274 0.1775 0.7170 0.092 Uiso 1 1 calc R U . R 4
H15E H 0.4119 0.1456 0.6856 0.092 Uiso 1 1 calc R U . R 4
H15F H 0.4464 0.2131 0.6874 0.092 Uiso 1 1 calc R U . R 4
C159 C 0.5330(3) -0.1428(10) 0.6984(3) 0.044(3) Uani 1 1 d . . . R 4
C160 C 0.5218(4) -0.2338(10) 0.6950(3) 0.057(4) Uani 1 1 d . . . R 4
H160 H 0.4968 -0.2471 0.6909 0.068 Uiso 1 1 calc R U . R 4
C161 C 0.5466(5) -0.3042(11) 0.6977(4) 0.062(4) Uani 1 1 d . . . R 4
H161 H 0.5384 -0.3657 0.6959 0.074 Uiso 1 1 calc R U . R 4
C162 C 0.5939(4) -0.2026(11) 0.7051(4) 0.062(4) Uani 1 1 d . . . R 4
H162 H 0.6194 -0.1929 0.7077 0.074 Uiso 1 1 calc R U . R 4
C163 C 0.5709(4) -0.1288(10) 0.7040(3) 0.057(4) Uani 1 1 d . . . R 4
H163 H 0.5802 -0.0687 0.7069 0.069 Uiso 1 1 calc R U . R 4
C164 C 0.6081(5) -0.3680(13) 0.7058(4) 0.084(6) Uani 1 1 d . . . R 4
H16A H 0.6024 -0.4020 0.7238 0.127 Uiso 1 1 calc R U . R 4
H16B H 0.6332 -0.3445 0.7068 0.127 Uiso 1 1 calc R U . R 4
H16C H 0.6057 -0.4088 0.6888 0.127 Uiso 1 1 calc R U . R 4


_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 O8 1.928(6) 4_455 ?
Zn1 O1 1.935(8) . ?
Zn1 O4 1.945(7) 1_565 ?
Zn1 O9 1.988(9) . ?
Zn2 O2 1.956(8) . ?
Zn2 O3 1.964(8) 1_565 ?
Zn2 O5 1.971(8) . ?
Zn2 O10 1.995(10) . ?
Zn2 O6 2.399(9) . ?
Zn3 O17 1.923(9) . ?
Zn3 O16 1.939(8) 1_545 ?
Zn3 O13 1.966(8) . ?
Zn3 O12 1.994(9) . ?
Zn4 O15 1.938(9) 1_545 ?
Zn4 O14 1.938(7) . ?
Zn4 O20 2.000(8) 4 ?
Zn4 O11 2.009(9) . ?
Zn4 O19 2.437(9) 4 ?
Zn4 C70 2.528(12) 4 ?
O1 C1 1.263(13) . ?
O2 C1 1.284(13) . ?
O3 C14 1.260(13) . ?
O3 Zn2 1.964(8) 1_545 ?
O4 C14 1.245(13) . ?
O4 Zn1 1.944(7) 1_545 ?
O5 C15 1.235(16) . ?
O6 C15 1.243(16) . ?
O7 C28 1.236(16) . ?
O8 C28 1.341(17) . ?
O8 Zn1 1.929(6) 4 ?
O9 C29 1.269(15) . ?
O10 C29 1.216(15) . ?
O11 C42 1.292(14) . ?
O12 C42 1.215(15) . ?
O13 C43 1.233(15) . ?
O14 C43 1.272(15) . ?
O15 C56 1.251(14) . ?
O15 Zn4 1.938(9) 1_565 ?
O16 C56 1.271(14) . ?
O16 Zn3 1.939(8) 1_565 ?
O17 C57 1.243(17) . ?
O18 C57 1.215(18) . ?
O19 C70 1.249(15) . ?
O19 Zn4 2.437(9) 4_455 ?
O20 C70 1.263(16) . ?
O20 Zn4 2.000(8) 4_455 ?
C1 C2 1.484(12) . ?
C2 C7 1.370(15) . ?
C2 C3 1.413(15) . ?
C3 C4 1.369(15) . ?
C4 C5 1.384(15) . ?
C5 C6 1.412(14) . ?
C5 C8 1.475(12) . ?
C6 C7 1.365(15) . ?
C8 C13 1.393(15) . ?
C8 C9 1.404(14) . ?
C9 C10 1.384(14) . ?
C10 C11 1.452(13) . ?
C11 C12 1.343(15) . ?
C11 C14 1.475(13) . ?
C12 C13 1.358(13) . ?
C15 C16 1.495(15) . ?
C16 C21 1.34(2) . ?
C16 C17 1.359(19) . ?
C17 C18 1.362(18) . ?
C18 C19 1.387(17) . ?
C19 C20 1.377(18) . ?
C19 C22 1.462(14) . ?
C20 C21 1.383(19) . ?
C22 C27 1.373(17) . ?
C22 C23 1.397(18) . ?
C23 C24 1.391(17) . ?
C24 C25 1.381(18) . ?
C25 C26 1.338(19) . ?
C25 C28 1.472(15) . ?
C26 C27 1.371(15) . ?
C29 C30 1.499(18) . ?
C30 C35 1.36(2) . ?
C30 C31 1.362(17) . ?
C31 C32 1.374(19) . ?
C32 C33 1.395(17) . ?
C33 C34 1.379(19) . ?
C33 C36 1.431(19) . ?
C34 C35 1.41(3) . ?
C36 C37 1.406(18) . ?
C36 C41 1.418(18) . ?
C37 C38 1.41(2) . ?
C38 C39 1.379(19) . ?
C39 C40 1.37(2) . ?
C39 C42 1.476(19) . ?
C40 C41 1.34(2) . ?
C43 C44 1.468(16) . ?
C44 C45 1.389(16) . ?
C44 C49 1.421(17) . ?
C45 C46 1.415(16) . ?
C46 C47 1.389(16) . ?
C47 C48 1.401(16) . ?
C47 C50 1.479(14) . ?
C48 C49 1.392(15) . ?
C50 C55 1.363(16) . ?
C50 C51 1.414(15) . ?
C51 C52 1.383(15) . ?
C52 C53 1.429(15) . ?
C53 C54 1.368(17) . ?
C53 C56 1.478(15) . ?
C54 C55 1.380(18) . ?
C57 C58 1.477(16) . ?
C58 C63 1.390(19) . ?
C58 C59 1.41(2) . ?
C59 C60 1.389(16) . ?
C60 C61 1.367(19) . ?
C61 C62 1.401(19) . ?
C61 C64 1.490(15) . ?
C62 C63 1.393(17) . ?
C64 C69 1.386(18) . ?
C64 C65 1.391(19) . ?
C65 C66 1.375(19) . ?
C66 C67 1.399(18) . ?
C67 C68 1.383(17) . ?
C67 C70 1.475(16) . ?
C68 C69 1.388(17) . ?
C70 Zn4 2.528(12) 4_455 ?
Zn5 O21 1.930(9) . ?
Zn5 O24 1.940(8) 1_545 ?
Zn5 O29 1.944(8) . ?
Zn5 O26 1.993(9) . ?
Zn6 O22 1.941(8) . ?
Zn6 O23 1.945(8) 1_545 ?
Zn6 O32 1.955(8) 4_545 ?
Zn6 O25 2.011(9) . ?
Zn6 O31 2.469(10) 4_545 ?
Zn6 C112 2.546(17) 4_545 ?
Zn7 O37 1.897(7) . ?
Zn7 O36 1.950(7) 1_545 ?
Zn7 O33 1.955(8) . ?
Zn7 O27 1.979(9) . ?
Zn8 O34 1.936(8) . ?
Zn8 O35 1.966(9) 1_545 ?
Zn8 O40 1.972(7) 4_545 ?
Zn8 O28 1.986(9) . ?
Zn8 O39 2.441(10) 4_545 ?
Zn8 C140 2.554(13) 4_545 ?
O21 C71 1.282(14) . ?
O22 C71 1.250(14) . ?
O23 C84 1.243(14) . ?
O23 Zn6 1.945(8) 1_565 ?
O24 C84 1.290(14) . ?
O24 Zn5 1.940(8) 1_565 ?
O25 C85 1.246(15) . ?
O26 C85 1.257(14) . ?
O27 C98 1.286(16) . ?
O28 C98 1.270(16) . ?
O29 C99 1.26(2) . ?
O30 C99 1.24(2) . ?
O31 C112 1.211(18) . ?
O31 Zn6 2.469(10) 4_445 ?
O32 C112 1.296(18) . ?
O32 Zn6 1.955(8) 4_445 ?
O33 C113 1.215(14) . ?
O34 C113 1.315(14) . ?
O35 C126 1.259(14) . ?
O35 Zn8 1.966(9) 1_565 ?
O36 C126 1.250(14) . ?
O36 Zn7 1.950(7) 1_565 ?
O37 C127 1.287(19) . ?
O38 C127 1.264(18) . ?
O39 C140 1.218(17) . ?
O39 Zn8 2.441(10) 4_445 ?
O40 C140 1.285(17) . ?
O40 Zn8 1.972(7) 4_445 ?
C71 C72 1.466(14) . ?
C72 C73 1.380(17) . ?
C72 C77 1.399(18) . ?
C73 C74 1.348(16) . ?
C74 C75 1.414(16) . ?
C75 C76 1.390(16) . ?
C75 C78 1.489(14) . ?
C76 C77 1.382(13) . ?
C78 C83 1.366(16) . ?
C78 C79 1.389(16) . ?
C79 C80 1.391(15) . ?
C80 C81 1.344(16) . ?
C81 C82 1.393(15) . ?
C81 C84 1.513(13) . ?
C82 C83 1.400(13) . ?
C85 C86 1.466(18) . ?
C86 C87 1.350(17) . ?
C86 C91 1.430(19) . ?
C87 C88 1.39(2) . ?
C88 C89 1.344(19) . ?
C89 C90 1.43(2) . ?
C89 C92 1.448(19) . ?
C90 C91 1.38(2) . ?
C92 C97 1.38(2) . ?
C92 C93 1.42(2) . ?
C93 C94 1.39(2) . ?
C94 C95 1.37(2) . ?
C95 C96 1.363(18) . ?
C95 C98 1.455(19) . ?
C96 C97 1.39(2) . ?
C99 C100 1.529(16) . ?
C100 C105 1.33(2) . ?
C100 C101 1.35(2) . ?
C101 C102 1.36(2) . ?
C102 C103 1.359(19) . ?
C103 C104 1.38(2) . ?
C103 C106 1.456(18) . ?
C104 C105 1.400(19) . ?
C106 C111 1.40(2) . ?
C106 C107 1.43(2) . ?
C107 C108 1.345(19) . ?
C108 C109 1.40(2) . ?
C109 C110 1.33(2) . ?
C109 C112 1.49(2) . ?
C110 C111 1.436(15) . ?
C112 Zn6 2.546(17) 4_445 ?
C113 C114 1.506(14) . ?
C114 C115 1.368(16) . ?
C114 C119 1.373(16) . ?
C115 C116 1.380(15) . ?
C116 C117 1.410(15) . ?
C117 C118 1.396(15) . ?
C117 C120 1.493(11) . ?
C118 C119 1.373(15) . ?
C120 C125 1.403(15) . ?
C120 C121 1.406(14) . ?
C121 C122 1.395(12) . ?
C122 C123 1.385(15) . ?
C123 C124 1.396(14) . ?
C123 C126 1.489(13) . ?
C124 C125 1.378(14) . ?
C127 C128 1.486(17) . ?
C128 C129 1.37(2) . ?
C128 C133 1.39(2) . ?
C129 C130 1.395(17) . ?
C130 C131 1.43(2) . ?
C131 C132 1.37(2) . ?
C131 C134 1.487(17) . ?
C132 C133 1.392(19) . ?
C134 C139 1.36(2) . ?
C134 C135 1.38(2) . ?
C135 C136 1.400(18) . ?
C136 C137 1.35(2) . ?
C137 C138 1.41(2) . ?
C137 C140 1.477(15) . ?
C138 C139 1.402(17) . ?
C140 Zn8 2.554(13) 4_445 ?
O56 C210 1.20(2) . ?
N20 C210 1.23(3) . ?
N20 C212 1.45(3) . ?
N20 C211 1.50(3) . ?
O52 C198 1.42(5) . ?
N16 C199 1.40(4) . ?
N16 C198 1.40(5) . ?
N16 C200 1.53(4) . ?
O50 C192 1.237(9) . ?
N14 C192 1.334(9) . ?
N14 C193 1.42(2) . ?
N14 C194 1.48(2) . ?
O41 C165 1.236(9) . ?
N5 C165 1.333(9) . ?
N5 C166 1.446(7) . ?
N5 C167 1.447(7) . ?
O54 C204 1.237(9) . ?
N18 C204 1.333(9) . ?
N18 C205 1.447(7) . ?
N18 C206 1.447(7) . ?
O42 C168 1.237(9) . ?
N6 C168 1.333(9) . ?
N6 C170 1.447(7) . ?
N6 C169 1.448(7) . ?
O49 C189 1.239(9) . ?
N13 C189 1.335(9) . ?
N13 C191 1.448(7) . ?
N13 C190 1.448(7) . ?
O43 C171 1.240(8) . ?
N7 C171 1.336(9) . ?
N7 C172 1.449(7) . ?
N7 C173 1.449(7) . ?
O51 C195 1.27(3) . ?
N15 C195 1.24(4) . ?
N15 C197 1.36(3) . ?
N15 C196 1.65(5) . ?
O44 C174 1.239(9) . ?
N8 C174 1.335(9) . ?
N8 C175 1.447(7) . ?
N8 C176 1.448(7) . ?
O53 C201 1.239(8) . ?
N17 C201 1.333(9) . ?
N17 C202 1.447(7) . ?
N17 C203 1.447(7) . ?
O45 C177 1.24(4) . ?
N9 C177 1.37(4) . ?
N9 C179 1.38(4) . ?
N9 C178 1.41(4) . ?
O55 C207 1.21(3) . ?
N19 C207 1.34(3) . ?
N19 C209 1.39(3) . ?
N19 C208 1.41(3) . ?
O46 C180 1.237(9) . ?
N10 C180 1.335(9) . ?
N10 C181 1.447(7) . ?
N10 C182 1.448(7) . ?
O47 C183 1.29(3) . ?
N11 C183 1.36(3) . ?
N11 C185 1.43(3) . ?
N11 C184 1.46(3) . ?
O48 C186 1.239(9) . ?
N12 C186 1.333(9) . ?
N12 C188 1.446(7) . ?
N12 C187 1.446(7) . ?
N1 C145 1.32(2) . ?
N1 C141 1.36(2) . ?
N1 C146 1.464(19) . ?
N2 C149 1.36(2) . ?
N2 C150 1.38(2) . ?
N2 C152 1.45(2) . ?
C141 C142 1.39(2) . ?
C142 C143 1.38(2) . ?
C143 C144 1.43(2) . ?
C143 C147 1.46(2) . ?
C144 C145 1.36(2) . ?
C147 C151 1.40(2) . ?
C147 C148 1.44(2) . ?
C148 C149 1.33(2) . ?
C150 C151 1.38(2) . ?
N3 C157 1.364(19) . ?
N3 C153 1.366(17) . ?
N3 C158 1.500(17) . ?
N4 C161 1.30(2) . ?
N4 C162 1.33(2) . ?
N4 C164 1.535(18) . ?
C153 C154 1.40(2) . ?
C154 C155 1.381(17) . ?
C155 C156 1.397(18) . ?
C155 C159 1.450(19) . ?
C156 C157 1.33(2) . ?
C159 C160 1.400(19) . ?
C159 C163 1.422(19) . ?
C160 C161 1.38(2) . ?
C162 C163 1.37(2) . ?

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
O8 Zn1 O1 111.5(4) 4_455 . ?
O8 Zn1 O4 110.0(3) 4_455 1_565 ?
O1 Zn1 O4 124.8(4) . 1_565 ?
O8 Zn1 O9 99.6(4) 4_455 . ?
O1 Zn1 O9 105.5(4) . . ?
O4 Zn1 O9 101.7(4) 1_565 . ?
O2 Zn2 O3 125.5(4) . 1_565 ?
O2 Zn2 O5 114.8(4) . . ?
O3 Zn2 O5 109.6(4) 1_565 . ?
O2 Zn2 O10 105.9(4) . . ?
O3 Zn2 O10 97.6(4) 1_565 . ?
O5 Zn2 O10 97.6(4) . . ?
O2 Zn2 O6 90.5(4) . . ?
O3 Zn2 O6 87.4(3) 1_565 . ?
O5 Zn2 O6 58.1(3) . . ?
O10 Zn2 O6 155.1(3) . . ?
O17 Zn3 O16 110.6(4) . 1_545 ?
O17 Zn3 O13 109.2(4) . . ?
O16 Zn3 O13 126.9(4) 1_545 . ?
O17 Zn3 O12 102.2(4) . . ?
O16 Zn3 O12 100.9(4) 1_545 . ?
O13 Zn3 O12 103.6(4) . . ?
O15 Zn4 O14 129.5(4) 1_545 . ?
O15 Zn4 O20 113.2(5) 1_545 4 ?
O14 Zn4 O20 111.0(4) . 4 ?
O15 Zn4 O11 97.4(4) 1_545 . ?
O14 Zn4 O11 100.3(4) . . ?
O20 Zn4 O11 97.2(4) 4 . ?
O15 Zn4 O19 90.4(4) 1_545 4 ?
O14 Zn4 O19 92.3(4) . 4 ?
O20 Zn4 O19 58.6(4) 4 4 ?
O11 Zn4 O19 155.6(4) . 4 ?
O15 Zn4 C70 103.5(4) 1_545 4 ?
O14 Zn4 C70 102.7(4) . 4 ?
O20 Zn4 C70 29.6(4) 4 4 ?
O11 Zn4 C70 126.7(4) . 4 ?
O19 Zn4 C70 29.1(4) 4 4 ?
C1 O1 Zn1 132.5(8) . . ?
C1 O2 Zn2 129.4(7) . . ?
C14 O3 Zn2 133.3(8) . 1_545 ?
C14 O4 Zn1 130.8(7) . 1_545 ?
C15 O5 Zn2 100.4(8) . . ?
C15 O6 Zn2 80.3(7) . . ?
C28 O8 Zn1 114.0(7) . 4 ?
C29 O9 Zn1 128.7(8) . . ?
C29 O10 Zn2 135.1(9) . . ?
C42 O11 Zn4 138.1(9) . . ?
C42 O12 Zn3 126.6(8) . . ?
C43 O13 Zn3 132.5(8) . . ?
C43 O14 Zn4 126.1(7) . . ?
C56 O15 Zn4 130.3(8) . 1_565 ?
C56 O16 Zn3 125.5(8) . 1_565 ?
C57 O17 Zn3 111.7(9) . . ?
C70 O19 Zn4 79.5(7) . 4_455 ?
C70 O20 Zn4 99.1(7) . 4_455 ?
O1 C1 O2 124.4(9) . . ?
O1 C1 C2 119.9(9) . . ?
O2 C1 C2 115.8(9) . . ?
C7 C2 C3 119.6(10) . . ?
C7 C2 C1 121.7(10) . . ?
C3 C2 C1 118.7(9) . . ?
C4 C3 C2 118.9(10) . . ?
C3 C4 C5 121.9(11) . . ?
C4 C5 C6 118.2(9) . . ?
C4 C5 C8 121.5(10) . . ?
C6 C5 C8 120.3(9) . . ?
C7 C6 C5 120.2(9) . . ?
C6 C7 C2 121.2(10) . . ?
C13 C8 C9 116.9(9) . . ?
C13 C8 C5 122.2(9) . . ?
C9 C8 C5 121.0(9) . . ?
C10 C9 C8 122.1(10) . . ?
C9 C10 C11 118.2(10) . . ?
C12 C11 C10 118.5(9) . . ?
C12 C11 C14 123.8(10) . . ?
C10 C11 C14 117.6(10) . . ?
C11 C12 C13 122.5(10) . . ?
C12 C13 C8 121.9(10) . . ?
O4 C14 O3 125.0(10) . . ?
O4 C14 C11 120.3(10) . . ?
O3 C14 C11 114.7(9) . . ?
O5 C15 O6 120.7(11) . . ?
O5 C15 C16 119.7(11) . . ?
O6 C15 C16 119.4(12) . . ?
C21 C16 C17 116.5(11) . . ?
C21 C16 C15 120.9(12) . . ?
C17 C16 C15 122.6(12) . . ?
C16 C17 C18 123.1(13) . . ?
C17 C18 C19 120.8(13) . . ?
C20 C19 C18 116.0(11) . . ?
C20 C19 C22 121.4(12) . . ?
C18 C19 C22 122.6(11) . . ?
C19 C20 C21 121.1(14) . . ?
C16 C21 C20 122.4(13) . . ?
C27 C22 C23 114.3(11) . . ?
C27 C22 C19 123.7(12) . . ?
C23 C22 C19 122.0(11) . . ?
C24 C23 C22 122.9(13) . . ?
C25 C24 C23 119.0(13) . . ?
C26 C25 C24 119.0(12) . . ?
C26 C25 C28 123.0(12) . . ?
C24 C25 C28 118.0(13) . . ?
C25 C26 C27 121.0(13) . . ?
C26 C27 C22 123.6(13) . . ?
O7 C28 O8 120.4(10) . . ?
O7 C28 C25 125.6(13) . . ?
O8 C28 C25 113.7(11) . . ?
O10 C29 O9 127.2(13) . . ?
O10 C29 C30 118.0(11) . . ?
O9 C29 C30 114.7(11) . . ?
C35 C30 C31 118.1(14) . . ?
C35 C30 C29 118.7(13) . . ?
C31 C30 C29 123.2(11) . . ?
C30 C31 C32 121.9(13) . . ?
C31 C32 C33 122.4(13) . . ?
C34 C33 C32 114.4(14) . . ?
C34 C33 C36 122.3(12) . . ?
C32 C33 C36 123.2(11) . . ?
C33 C34 C35 123.2(14) . . ?
C30 C35 C34 120.0(14) . . ?
C37 C36 C41 115.8(13) . . ?
C37 C36 C33 121.5(12) . . ?
C41 C36 C33 122.6(12) . . ?
C36 C37 C38 121.3(13) . . ?
C39 C38 C37 119.8(14) . . ?
C40 C39 C38 118.8(14) . . ?
C40 C39 C42 121.9(12) . . ?
C38 C39 C42 119.2(12) . . ?
C41 C40 C39 122.4(14) . . ?
C40 C41 C36 121.7(14) . . ?
O12 C42 O11 124.5(12) . . ?
O12 C42 C39 121.6(11) . . ?
O11 C42 C39 113.8(11) . . ?
O13 C43 O14 122.7(11) . . ?
O13 C43 C44 119.3(12) . . ?
O14 C43 C44 118.0(11) . . ?
C45 C44 C49 119.9(11) . . ?
C45 C44 C43 120.7(11) . . ?
C49 C44 C43 119.2(11) . . ?
C44 C45 C46 121.0(12) . . ?
C47 C46 C45 119.6(12) . . ?
C46 C47 C48 118.6(10) . . ?
C46 C47 C50 120.9(11) . . ?
C48 C47 C50 120.4(10) . . ?
C49 C48 C47 123.1(12) . . ?
C48 C49 C44 117.6(12) . . ?
C55 C50 C51 118.3(10) . . ?
C55 C50 C47 121.6(11) . . ?
C51 C50 C47 120.0(10) . . ?
C52 C51 C50 120.2(10) . . ?
C51 C52 C53 120.6(10) . . ?
C54 C53 C52 117.2(11) . . ?
C54 C53 C56 122.4(10) . . ?
C52 C53 C56 120.3(10) . . ?
C53 C54 C55 122.0(12) . . ?
C50 C55 C54 121.7(11) . . ?
O15 C56 O16 126.8(11) . . ?
O15 C56 C53 115.7(9) . . ?
O16 C56 C53 117.4(10) . . ?
O18 C57 O17 122.2(13) . . ?
O18 C57 C58 121.4(13) . . ?
O17 C57 C58 116.4(13) . . ?
C63 C58 C59 117.5(11) . . ?
C63 C58 C57 119.9(11) . . ?
C59 C58 C57 122.5(12) . . ?
C60 C59 C58 121.8(14) . . ?
C61 C60 C59 119.8(13) . . ?
C60 C61 C62 119.7(12) . . ?
C60 C61 C64 119.6(12) . . ?
C62 C61 C64 120.5(12) . . ?
C63 C62 C61 120.4(13) . . ?
C58 C63 C62 120.7(13) . . ?
C69 C64 C65 116.5(11) . . ?
C69 C64 C61 121.7(12) . . ?
C65 C64 C61 121.8(12) . . ?
C66 C65 C64 123.0(13) . . ?
C65 C66 C67 119.5(13) . . ?
C68 C67 C66 118.5(12) . . ?
C68 C67 C70 121.9(12) . . ?
C66 C67 C70 119.6(11) . . ?
C67 C68 C69 120.7(13) . . ?
C64 C69 C68 121.7(12) . . ?
O19 C70 O20 122.8(10) . . ?
O19 C70 C67 120.6(12) . . ?
O20 C70 C67 116.6(10) . . ?
O19 C70 Zn4 71.4(6) . 4_455 ?
O20 C70 Zn4 51.4(6) . 4_455 ?
C67 C70 Zn4 168.0(10) . 4_455 ?
O21 Zn5 O24 126.3(4) . 1_545 ?
O21 Zn5 O29 111.6(4) . . ?
O24 Zn5 O29 110.4(4) 1_545 . ?
O21 Zn5 O26 101.6(4) . . ?
O24 Zn5 O26 103.5(4) 1_545 . ?
O29 Zn5 O26 98.7(4) . . ?
O22 Zn6 O23 128.6(4) . 1_545 ?
O22 Zn6 O32 109.3(4) . 4_545 ?
O23 Zn6 O32 115.1(4) 1_545 4_545 ?
O22 Zn6 O25 98.5(4) . . ?
O23 Zn6 O25 100.0(4) 1_545 . ?
O32 Zn6 O25 97.7(4) 4_545 . ?
O22 Zn6 O31 90.7(4) . 4_545 ?
O23 Zn6 O31 91.7(4) 1_545 4_545 ?
O32 Zn6 O31 57.8(4) 4_545 4_545 ?
O25 Zn6 O31 155.5(4) . 4_545 ?
O22 Zn6 C112 99.6(5) . 4_545 ?
O23 Zn6 C112 105.8(4) 1_545 4_545 ?
O32 Zn6 C112 30.0(4) 4_545 4_545 ?
O25 Zn6 C112 127.6(4) . 4_545 ?
O31 Zn6 C112 27.9(4) 4_545 4_545 ?
O37 Zn7 O36 109.5(4) . 1_545 ?
O37 Zn7 O33 112.2(4) . . ?
O36 Zn7 O33 127.7(4) 1_545 . ?
O37 Zn7 O27 99.2(4) . . ?
O36 Zn7 O27 102.0(4) 1_545 . ?
O33 Zn7 O27 101.2(4) . . ?
O34 Zn8 O35 125.3(4) . 1_545 ?
O34 Zn8 O40 110.6(4) . 4_545 ?
O35 Zn8 O40 113.7(4) 1_545 4_545 ?
O34 Zn8 O28 106.8(4) . . ?
O35 Zn8 O28 99.2(4) 1_545 . ?
O40 Zn8 O28 95.6(4) 4_545 . ?
O34 Zn8 O39 92.1(4) . 4_545 ?
O35 Zn8 O39 85.8(4) 1_545 4_545 ?
O40 Zn8 O39 57.7(4) 4_545 4_545 ?
O28 Zn8 O39 151.9(4) . 4_545 ?
O34 Zn8 C140 103.1(4) . 4_545 ?
O35 Zn8 C140 100.0(4) 1_545 4_545 ?
O40 Zn8 C140 29.6(4) 4_545 4_545 ?
O28 Zn8 C140 124.7(4) . 4_545 ?
O39 Zn8 C140 28.1(4) 4_545 4_545 ?
C71 O21 Zn5 132.3(9) . . ?
C71 O22 Zn6 129.6(8) . . ?
C84 O23 Zn6 128.6(8) . 1_565 ?
C84 O24 Zn5 127.9(7) . 1_565 ?
C85 O25 Zn6 136.3(9) . . ?
C85 O26 Zn5 127.9(9) . . ?
C98 O27 Zn7 131.6(8) . . ?
C98 O28 Zn8 130.1(9) . . ?
C99 O29 Zn5 106.6(9) . . ?
C112 O31 Zn6 79.6(10) . 4_445 ?
C112 O32 Zn6 101.2(9) . 4_445 ?
C113 O33 Zn7 130.9(8) . . ?
C113 O34 Zn8 127.1(7) . . ?
C126 O35 Zn8 133.0(8) . 1_565 ?
C126 O36 Zn7 126.7(7) . 1_565 ?
C127 O37 Zn7 109.3(9) . . ?
C140 O39 Zn8 81.1(8) . 4_445 ?
C140 O40 Zn8 101.2(8) . 4_445 ?
O22 C71 O21 122.2(11) . . ?
O22 C71 C72 120.0(11) . . ?
O21 C71 C72 117.8(11) . . ?
C73 C72 C77 117.9(10) . . ?
C73 C72 C71 122.1(12) . . ?
C77 C72 C71 119.9(11) . . ?
C74 C73 C72 121.3(11) . . ?
C73 C74 C75 121.5(12) . . ?
C76 C75 C74 118.0(10) . . ?
C76 C75 C78 120.8(10) . . ?
C74 C75 C78 121.1(10) . . ?
C77 C76 C75 119.5(11) . . ?
C76 C77 C72 121.8(11) . . ?
C83 C78 C79 119.3(10) . . ?
C83 C78 C75 120.3(10) . . ?
C79 C78 C75 120.4(10) . . ?
C78 C79 C80 119.8(11) . . ?
C81 C80 C79 120.7(11) . . ?
C80 C81 C82 120.9(10) . . ?
C80 C81 C84 122.5(11) . . ?
C82 C81 C84 116.7(10) . . ?
C81 C82 C83 118.3(10) . . ?
C78 C83 C82 121.1(10) . . ?
O23 C84 O24 126.5(10) . . ?
O23 C84 C81 119.4(10) . . ?
O24 C84 C81 114.1(10) . . ?
O25 C85 O26 123.5(13) . . ?
O25 C85 C86 117.4(10) . . ?
O26 C85 C86 119.1(11) . . ?
C87 C86 C91 118.7(13) . . ?
C87 C86 C85 121.8(11) . . ?
C91 C86 C85 119.3(12) . . ?
C86 C87 C88 119.6(13) . . ?
C89 C88 C87 124.6(13) . . ?
C88 C89 C90 115.6(13) . . ?
C88 C89 C92 123.4(13) . . ?
C90 C89 C92 120.7(13) . . ?
C91 C90 C89 121.0(15) . . ?
C90 C91 C86 119.3(14) . . ?
C97 C92 C93 116.3(15) . . ?
C97 C92 C89 122.8(13) . . ?
C93 C92 C89 120.8(14) . . ?
C94 C93 C92 120.5(16) . . ?
C95 C94 C93 121.8(15) . . ?
C96 C95 C94 117.7(15) . . ?
C96 C95 C98 122.2(14) . . ?
C94 C95 C98 120.1(13) . . ?
C95 C96 C97 122.0(13) . . ?
C92 C97 C96 121.5(13) . . ?
O28 C98 O27 124.0(12) . . ?
O28 C98 C95 118.6(12) . . ?
O27 C98 C95 117.3(12) . . ?
O30 C99 O29 124.1(13) . . ?
O30 C99 C100 118.5(16) . . ?
O29 C99 C100 117.4(15) . . ?
C105 C100 C101 118.1(13) . . ?
C105 C100 C99 119.8(15) . . ?
C101 C100 C99 122.1(15) . . ?
C100 C101 C102 121.8(15) . . ?
C103 C102 C101 121.6(16) . . ?
C102 C103 C104 116.8(13) . . ?
C102 C103 C106 124.3(14) . . ?
C104 C103 C106 118.9(13) . . ?
C103 C104 C105 119.9(15) . . ?
C100 C105 C104 121.6(16) . . ?
C111 C106 C107 116.5(13) . . ?
C111 C106 C103 120.4(13) . . ?
C107 C106 C103 122.9(14) . . ?
C108 C107 C106 122.0(15) . . ?
C107 C108 C109 120.7(14) . . ?
C110 C109 C108 120.0(12) . . ?
C110 C109 C112 120.5(14) . . ?
C108 C109 C112 119.5(13) . . ?
C109 C110 C111 120.8(13) . . ?
C106 C111 C110 119.9(13) . . ?
O31 C112 O32 121.2(15) . . ?
O31 C112 C109 122.7(15) . . ?
O32 C112 C109 116.2(13) . . ?
O31 C112 Zn6 72.5(9) . 4_445 ?
O32 C112 Zn6 48.9(7) . 4_445 ?
C109 C112 Zn6 164.2(11) . 4_445 ?
O33 C113 O34 125.7(9) . . ?
O33 C113 C114 119.9(10) . . ?
O34 C113 C114 114.4(9) . . ?
C115 C114 C119 119.8(11) . . ?
C115 C114 C113 121.5(10) . . ?
C119 C114 C113 118.6(10) . . ?
C114 C115 C116 121.3(11) . . ?
C115 C116 C117 119.4(10) . . ?
C118 C117 C116 118.4(9) . . ?
C118 C117 C120 121.4(9) . . ?
C116 C117 C120 120.2(10) . . ?
C119 C118 C117 120.6(10) . . ?
C114 C119 C118 120.6(10) . . ?
C125 C120 C121 119.0(9) . . ?
C125 C120 C117 119.8(9) . . ?
C121 C120 C117 121.3(9) . . ?
C122 C121 C120 120.6(10) . . ?
C123 C122 C121 120.2(10) . . ?
C122 C123 C124 118.9(9) . . ?
C122 C123 C126 119.6(9) . . ?
C124 C123 C126 121.5(10) . . ?
C125 C124 C123 121.9(10) . . ?
C124 C125 C120 119.4(10) . . ?
O36 C126 O35 126.1(10) . . ?
O36 C126 C123 117.9(10) . . ?
O35 C126 C123 116.0(10) . . ?
O38 C127 O37 121.0(12) . . ?
O38 C127 C128 121.2(15) . . ?
O37 C127 C128 117.8(13) . . ?
C129 C128 C133 118.7(13) . . ?
C129 C128 C127 120.5(13) . . ?
C133 C128 C127 120.3(14) . . ?
C128 C129 C130 120.5(15) . . ?
C129 C130 C131 120.4(14) . . ?
C132 C131 C130 118.1(13) . . ?
C132 C131 C134 121.9(14) . . ?
C130 C131 C134 119.7(13) . . ?
C131 C132 C133 120.2(14) . . ?
C132 C133 C128 121.5(15) . . ?
C139 C134 C135 119.0(13) . . ?
C139 C134 C131 119.8(14) . . ?
C135 C134 C131 121.2(14) . . ?
C134 C135 C136 120.3(13) . . ?
C137 C136 C135 121.2(14) . . ?
C136 C137 C138 119.2(12) . . ?
C136 C137 C140 122.1(13) . . ?
C138 C137 C140 118.7(13) . . ?
C139 C138 C137 118.7(15) . . ?
C134 C139 C138 121.5(16) . . ?
O39 C140 O40 120.0(11) . . ?
O39 C140 C137 121.0(14) . . ?
O40 C140 C137 119.0(12) . . ?
O39 C140 Zn8 70.8(7) . 4_445 ?
O40 C140 Zn8 49.3(5) . 4_445 ?
C137 C140 Zn8 168.1(11) . 4_445 ?
C210 N20 C212 125(2) . . ?
C210 N20 C211 115(2) . . ?
C212 N20 C211 120(2) . . ?
O56 C210 N20 129(2) . . ?
C199 N16 C198 129(4) . . ?
C199 N16 C200 121(3) . . ?
C198 N16 C200 108(3) . . ?
N16 C198 O52 108(4) . . ?
C192 N14 C193 117.8(18) . . ?
C192 N14 C194 123.9(16) . . ?
C193 N14 C194 118.0(16) . . ?
O50 C192 N14 124.4(19) . . ?
C165 N5 C166 122.0(17) . . ?
C165 N5 C167 124.1(17) . . ?
C166 N5 C167 113.1(18) . . ?
O41 C165 N5 121.8(18) . . ?
C204 N18 C205 123.6(15) . . ?
C204 N18 C206 119.8(14) . . ?
C205 N18 C206 116.5(15) . . ?
O54 C204 N18 124.5(17) . . ?
C168 N6 C170 119(2) . . ?
C168 N6 C169 120(2) . . ?
C170 N6 C169 120(2) . . ?
O42 C168 N6 122(2) . . ?
C189 N13 C191 120(2) . . ?
C189 N13 C190 118(2) . . ?
C191 N13 C190 121(2) . . ?
O49 C189 N13 127(2) . . ?
C171 N7 C172 119.6(18) . . ?
C171 N7 C173 119.9(17) . . ?
C172 N7 C173 120(2) . . ?
O43 C171 N7 124.7(17) . . ?
C195 N15 C197 131(5) . . ?
C195 N15 C196 114(4) . . ?
C197 N15 C196 115(3) . . ?
N15 C195 O51 129(5) . . ?
C174 N8 C175 116.3(15) . . ?
C174 N8 C176 120.5(17) . . ?
C175 N8 C176 123.2(18) . . ?
O44 C174 N8 130.1(19) . . ?
C201 N17 C202 120.3(13) . . ?
C201 N17 C203 116.5(13) . . ?
C202 N17 C203 123.1(14) . . ?
O53 C201 N17 123.2(13) . . ?
C177 N9 C179 101(3) . . ?
C177 N9 C178 126(4) . . ?
C179 N9 C178 130(3) . . ?
O45 C177 N9 118(4) . . ?
C207 N19 C209 124(3) . . ?
C207 N19 C208 122(2) . . ?
C209 N19 C208 113(3) . . ?
O55 C207 N19 122(3) . . ?
C180 N10 C181 119.5(16) . . ?
C180 N10 C182 122.5(15) . . ?
C181 N10 C182 117.9(17) . . ?
O46 C180 N10 122.6(16) . . ?
C183 N11 C185 117(3) . . ?
C183 N11 C184 118(3) . . ?
C185 N11 C184 125(2) . . ?
O47 C183 N11 120(3) . . ?
C186 N12 C188 118.5(17) . . ?
C186 N12 C187 112.4(19) . . ?
C188 N12 C187 129(2) . . ?
O48 C186 N12 130(2) . . ?
C145 N1 C141 121.4(15) . . ?
C145 N1 C146 120.3(16) . . ?
C141 N1 C146 118.3(15) . . ?
C149 N2 C150 120.5(15) . . ?
C149 N2 C152 121.7(15) . . ?
C150 N2 C152 117.8(16) . . ?
N1 C141 C142 118.2(18) . . ?
C143 C142 C141 121.6(18) . . ?
C142 C143 C144 117.0(15) . . ?
C142 C143 C147 123.7(15) . . ?
C144 C143 C147 119.3(14) . . ?
C145 C144 C143 118.8(16) . . ?
N1 C145 C144 122.8(18) . . ?
C151 C147 C148 117.2(15) . . ?
C151 C147 C143 123.6(15) . . ?
C148 C147 C143 119.2(14) . . ?
C149 C148 C147 119.8(16) . . ?
C148 C149 N2 122.4(16) . . ?
N2 C150 C151 119.3(17) . . ?
C150 C151 C147 120.6(16) . . ?
C157 N3 C153 120.7(13) . . ?
C157 N3 C158 119.2(13) . . ?
C153 N3 C158 120.2(12) . . ?
C161 N4 C162 121.6(14) . . ?
C161 N4 C164 119.5(15) . . ?
C162 N4 C164 118.9(14) . . ?
N3 C153 C154 117.6(13) . . ?
C155 C154 C153 122.4(14) . . ?
C154 C155 C156 116.6(14) . . ?
C154 C155 C159 121.0(13) . . ?
C156 C155 C159 122.4(13) . . ?
C157 C156 C155 121.4(14) . . ?
C156 C157 N3 121.3(16) . . ?
C160 C159 C163 116.2(14) . . ?
C160 C159 C155 123.3(12) . . ?
C163 C159 C155 120.4(13) . . ?
C161 C160 C159 120.5(15) . . ?
N4 C161 C160 121.0(15) . . ?
N4 C162 C163 121.3(14) . . ?
C162 C163 C159 119.4(14) . . ?
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 -0.077 -0.088 1071 323 ' '
2 -0.011 0.077 0.412 1072 322 ' '
3 0.150 0.167 0.189 7 1 ' '
4 0.489 0.923 0.412 1071 323 ' '
5 0.511 1.077 0.912 1072 323 ' '
6 0.350 0.167 0.689 7 1 ' '
7 0.650 0.833 0.189 7 1 ' '
8 0.850 0.833 0.689 7 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.422
13 4 0 20.268
0 0 2 1.945
1 1 3 4.377
2 1 4 5.498
3 2 4 8.083
6 0 5 8.774
3 2 5 8.600
6 0 6 9.358
3 2 6 9.194
0 3 10 13.422
2 0 19 18.980
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
# Solvent Accessible Volume =      4319
# Note: Atoms in Void as Cxxx and Qxxx all others
;
####################################################################### 
# 
# 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_s16lkc13-4-ht
_database_code_depnum_ccdc_archive 'CCDC 1970066'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C3 H7 N O), 0.5(C36 H12 O24 Zn4), C12 H14 N2'
_chemical_formula_sum            'C36 H34 N4 O14 Zn2'
_chemical_formula_weight         877.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6981(2)
_cell_length_b                   16.1078(5)
_cell_length_c                   11.5458(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.923(3)
_cell_angle_gamma                90
_cell_volume                     1803.41(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3650
_cell_measurement_theta_min      4.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.066
_diffrn_reflns_theta_min         4.713
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2885
_reflns_number_total             3527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          
;
The asymmetric unit comprises one zinc centre, 
one btc ligand, one DMF molecules (disordered 
over 2 sites in a 75:25 ratio) and half of one 
viologen moiety.

Some similarity distance and ADP restraints 
were applied in the disordered solvent area to 
assist convergence of the minor component. The 
latter was also refined subject to being flat.

A 'hunt' for hydrogens attached to O2 and/or 
O5 did not afford a convincing case for either 
based on these data. [Adding hydrogens with 
plausible calculated positions  with 'free' 
Uiso values to these two oxygens resulted 
in the isotropic displacement for both 
'blowing up' to a value of 2.0 post least-squares!]

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2A-C17A \\sim N2A-C16A \\sim N2-C16 \\sim N2-C17
 with sigma of 0.005
 N2A-C18A \\sim N2-C18
 with sigma of 0.005
 O7A-C18A \\sim O7-C18
 with sigma of 0.005
3. Restrained planarity
 O7A, N2A, C16A, C17A, C18A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C16A) = Uanis(C16)
Uanis(O7A) = Uanis(O7)
Uanis(N2A) = Uanis(N2)
5. Others
 Fixed Sof: O7(0.75) O7A(0.25) N2(0.75) N2A(0.25) C16(0.75) H16A(0.75)
 H16B(0.75) H16C(0.75) C16A(0.25) H16D(0.25) H16E(0.25) H16F(0.25) C17(0.75)
 H17A(0.75) H17B(0.75) H17C(0.75) C17A(0.25) H17D(0.25) H17E(0.25) H17F(0.25)
 C18(0.75) H18(0.75) C18A(0.25) H18A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C18A(H18A), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,
 H17E,H17F), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O7 O 0.7085(5) 0.1343(5) 1.0344(5) 0.0531(12) Uani 0.75 1 d D . P A 1
O7A O 0.678(2) 0.1277(18) 1.0621(13) 0.0531(12) Uani 0.25 1 d D . P B 2
N2 N 0.5590(4) 0.0714(3) 0.9019(4) 0.0425(11) Uani 0.75 1 d D . P A 1
N2A N 0.5231(14) 0.0924(9) 0.9400(12) 0.0425(11) Uani 0.25 1 d D . P B 2
C16 C 0.4238(6) 0.0704(5) 0.8447(7) 0.0507(17) Uani 0.75 1 d D . P A 1
H16A H 0.3795 0.0182 0.8591 0.076 Uiso 0.75 1 calc GR . P A 1
H16B H 0.4346 0.0776 0.7628 0.076 Uiso 0.75 1 calc GR . P A 1
H16C H 0.3684 0.1146 0.8745 0.076 Uiso 0.75 1 calc GR . P A 1
C16A C 0.468(2) 0.0580(16) 0.8320(17) 0.0507(17) Uani 0.25 1 d D . P B 2
H16D H 0.4192 0.0075 0.8478 0.076 Uiso 0.25 1 calc GR . P B 2
H16E H 0.5424 0.0466 0.7805 0.076 Uiso 0.25 1 calc GR . P B 2
H16F H 0.4060 0.0973 0.7964 0.076 Uiso 0.25 1 calc GR . P B 2
C17 C 0.6589(6) 0.0094(4) 0.8659(5) 0.0437(12) Uani 0.75 1 d D . P A 1
H17A H 0.7043 0.0283 0.7975 0.066 Uiso 0.75 1 calc GR . P A 1
H17B H 0.6123 -0.0420 0.8498 0.066 Uiso 0.75 1 calc GR . P A 1
H17C H 0.7260 0.0011 0.9269 0.066 Uiso 0.75 1 calc GR . P A 1
C17A C 0.4195(14) 0.1250(9) 1.0181(14) 0.040(4) Uani 0.25 1 d D . P B 2
H17D H 0.3292 0.1151 0.9857 0.060 Uiso 0.25 1 calc GR . P B 2
H17E H 0.4332 0.1836 1.0282 0.060 Uiso 0.25 1 calc GR . P B 2
H17F H 0.4279 0.0976 1.0918 0.060 Uiso 0.25 1 calc GR . P B 2
C18 C 0.5889(7) 0.1280(4) 0.9840(5) 0.0466(14) Uani 0.75 1 d D . P A 1
H18 H 0.5199 0.1647 1.0058 0.056 Uiso 0.75 1 calc R . P A 1
C18A C 0.6595(16) 0.1039(13) 0.9558(14) 0.049(4) Uani 0.25 1 d D . P B 2
H18A H 0.7275 0.0963 0.9009 0.059 Uiso 0.25 1 calc R . P B 2
Zn1 Zn 0.14678(4) 0.42367(2) 0.97192(3) 0.01700(13) Uani 1 1 d . . . . .
O1 O 0.3260(2) 0.41992(14) 0.8986(2) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.2821(2) 0.28456(17) 0.8850(2) 0.0352(6) Uani 1 1 d . . . . .
O3 O 0.8395(2) 0.45624(14) 0.9940(2) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.9854(2) 0.39851(15) 0.86917(19) 0.0240(5) Uani 1 1 d . . . . .
O5 O 0.8196(2) 0.14770(17) 0.6552(2) 0.0379(6) Uani 1 1 d . . . . .
O6 O 0.5984(2) 0.14831(16) 0.5992(2) 0.0311(5) Uani 1 1 d . . . . .
C1 C 0.3601(3) 0.3450(2) 0.8772(3) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.5064(3) 0.33089(19) 0.8413(3) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.6148(3) 0.37958(18) 0.8862(3) 0.0189(6) Uani 1 1 d . . . . .
H3 H 0.5964 0.4238 0.9354 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7495(3) 0.36137(19) 0.8569(3) 0.0202(6) Uani 1 1 d . . . . .
C5 C 0.7764(3) 0.2967(2) 0.7811(3) 0.0219(6) Uani 1 1 d . . . . .
H5 H 0.8669 0.2857 0.7606 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6705(3) 0.24817(19) 0.7355(3) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.5355(3) 0.2661(2) 0.7659(3) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.4636 0.2343 0.7353 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8671(3) 0.40970(18) 0.9097(3) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.7016(3) 0.1762(2) 0.6581(3) 0.0254(6) Uani 1 1 d . . . . .
N1 N 0.4107(3) 0.6410(2) 0.7192(3) 0.0326(7) Uani 1 1 d . . . . .
C10 C 0.4078(5) 0.5600(3) 0.7398(4) 0.0515(12) Uani 1 1 d . . . . .
H10 H 0.3828 0.5410 0.8126 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4412(6) 0.5037(3) 0.6553(4) 0.0521(12) Uani 1 1 d . . . . .
H11 H 0.4368 0.4472 0.6713 0.063 Uiso 1 1 calc R . . . .
C12 C 0.4818(4) 0.5301(2) 0.5460(3) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.4839(4) 0.6158(2) 0.5287(3) 0.0359(8) Uani 1 1 d . . . . .
H13 H 0.5103 0.6368 0.4573 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4479(4) 0.6696(2) 0.6152(3) 0.0350(8) Uani 1 1 d . . . . .
H14 H 0.4493 0.7265 0.6016 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3749(4) 0.6984(3) 0.8134(3) 0.0394(9) Uani 1 1 d . . . . .
H15A H 0.4504 0.7017 0.8681 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.2943 0.6785 0.8518 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.3569 0.7526 0.7819 0.059 Uiso 1 1 calc GR . . . .


_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
O7 C18 1.292(7) . ?
O7A C18A 1.296(8) . ?
N2 C16 1.459(5) . ?
N2 C17 1.456(5) . ?
N2 C18 1.344(7) . ?
N2A C16A 1.458(6) . ?
N2A C17A 1.458(6) . ?
N2A C18A 1.346(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18 H18 0.9300 . ?
C18A H18A 0.9300 . ?
Zn1 O1 1.947(2) . ?
Zn1 O3 1.978(2) 3_667 ?
Zn1 O4 1.990(2) 1_455 ?
Zn1 O6 1.935(2) 4_566 ?
O1 C1 1.276(4) . ?
O2 C1 1.237(4) . ?
O3 Zn1 1.978(2) 3_667 ?
O3 C8 1.261(4) . ?
O4 Zn1 1.990(2) 1_655 ?
O4 C8 1.259(4) . ?
O5 C9 1.234(4) . ?
O6 Zn1 1.935(2) 4_665 ?
O6 C9 1.283(4) . ?
C1 C2 1.503(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.390(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(4) . ?
C4 C5 1.387(4) . ?
C4 C8 1.502(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 C7 1.391(4) . ?
C6 C9 1.497(4) . ?
C7 H7 0.9300 . ?
N1 C10 1.326(5) . ?
N1 C14 1.340(5) . ?
N1 C15 1.474(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(5) . ?
C12 C12 1.486(8) 3_666 ?
C12 C13 1.395(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C17 N2 C16 117.4(5) . . ?
C18 N2 C16 120.6(6) . . ?
C18 N2 C17 122.0(5) . . ?
C16A N2A C17A 114.8(15) . . ?
C18A N2A C16A 121.0(14) . . ?
C18A N2A C17A 123.5(16) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2A C16A H16D 109.5 . . ?
N2A C16A H16E 109.5 . . ?
N2A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2A C17A H17D 109.5 . . ?
N2A C17A H17E 109.5 . . ?
N2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O7 C18 N2 123.5(7) . . ?
O7 C18 H18 118.2 . . ?
N2 C18 H18 118.2 . . ?
O7A C18A N2A 106.9(19) . . ?
O7A C18A H18A 126.6 . . ?
N2A C18A H18A 126.6 . . ?
O1 Zn1 O3 93.40(9) . 3_667 ?
O1 Zn1 O4 115.69(9) . 1_455 ?
O3 Zn1 O4 111.57(9) 3_667 1_455 ?
O6 Zn1 O1 122.73(10) 4_566 . ?
O6 Zn1 O3 116.80(11) 4_566 3_667 ?
O6 Zn1 O4 97.63(10) 4_566 1_455 ?
C1 O1 Zn1 110.43(19) . . ?
C8 O3 Zn1 136.1(2) . 3_667 ?
C8 O4 Zn1 117.5(2) . 1_655 ?
C9 O6 Zn1 114.6(2) . 4_665 ?
O1 C1 C2 116.4(3) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 118.8(3) . . ?
C3 C2 C1 121.2(3) . . ?
C7 C2 C1 119.2(3) . . ?
C7 C2 C3 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C8 120.2(3) . . ?
C5 C4 C8 119.8(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C9 120.5(3) . . ?
C7 C6 C9 120.7(3) . . ?
C2 C7 C6 121.0(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 C4 116.9(3) . . ?
O4 C8 O3 125.3(3) . . ?
O4 C8 C4 117.7(3) . . ?
O5 C9 O6 124.8(3) . . ?
O5 C9 C6 120.0(3) . . ?
O6 C9 C6 115.2(3) . . ?
C10 N1 C14 120.3(4) . . ?
C10 N1 C15 118.6(4) . . ?
C14 N1 C15 121.0(3) . . ?
N1 C10 H10 119.5 . . ?
N1 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C12 121.5(4) . 3_666 ?
C11 C12 C13 115.9(4) . . ?
C13 C12 C12 122.6(4) . 3_666 ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 120.7(3) . . ?
N1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C16 N2 C18 O7 -177.1(6) . . . . ?
C16A N2A C18A O7A -174.4(15) . . . . ?
C17 N2 C18 O7 2.6(10) . . . . ?
C17A N2A C18A O7A 16(3) . . . . ?
Zn1 O1 C1 O2 10.5(4) . . . . ?
Zn1 O1 C1 C2 -168.9(2) . . . . ?
Zn1 O3 C8 O4 62.4(4) 3_667 . . . ?
Zn1 O3 C8 C4 -120.1(3) 3_667 . . . ?
Zn1 O4 C8 O3 21.5(4) 1_655 . . . ?
Zn1 O4 C8 C4 -156.0(2) 1_655 . . . ?
Zn1 O6 C9 O5 -16.0(5) 4_665 . . . ?
Zn1 O6 C9 C6 164.6(2) 4_665 . . . ?
O1 C1 C2 C3 33.9(4) . . . . ?
O1 C1 C2 C7 -148.8(3) . . . . ?
O2 C1 C2 C3 -145.6(3) . . . . ?
O2 C1 C2 C7 31.7(4) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C1 C2 C7 C6 -176.4(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C2 C3 C4 C8 -176.4(3) . . . . ?
C3 C2 C7 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C3 C4 C8 O3 11.6(4) . . . . ?
C3 C4 C8 O4 -170.8(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C4 C5 C6 C9 -177.2(3) . . . . ?
C5 C4 C8 O3 -166.5(3) . . . . ?
C5 C4 C8 O4 11.2(4) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C5 C6 C9 O5 16.6(5) . . . . ?
C5 C6 C9 O6 -163.9(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C7 C6 C9 O5 -161.4(3) . . . . ?
C7 C6 C9 O6 18.0(5) . . . . ?
C8 C4 C5 C6 176.7(3) . . . . ?
C9 C6 C7 C2 177.5(3) . . . . ?
N1 C10 C11 C12 1.2(8) . . . . ?
C10 N1 C14 C13 -0.2(6) . . . . ?
C10 C11 C12 C12 180.0(5) . . . 3_666 ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C12 C13 C14 179.1(4) 3_666 . . . ?
C12 C13 C14 N1 0.6(6) . . . . ?
C14 N1 C10 C11 -0.7(7) . . . . ?
C15 N1 C10 C11 -179.5(4) . . . . ?
C15 N1 C14 C13 178.5(3) . . . . ?

