# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ed38ss_sq
_database_code_depnum_ccdc_archive 'CCDC 2239848'
loop_
_audit_author_name
_audit_author_address
'Valdez NR Rodriguez MA Woods Toby J'
;Sandia National Laboratories and UIUC
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H36 O8'
_chemical_formula_sum            'C62 H36 O8'
_chemical_formula_structural     ?
_chemical_formula_weight         908.91

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3032(4)
_cell_length_b                   9.7750(3)
_cell_length_c                   47.7728(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.4935(9)
_cell_angle_gamma                90
_cell_volume                     5268.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19222
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.41
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.074
_exptl_crystal_id                ed38ss_sq

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 1 -9) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Five frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed38ss_sq
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66172

_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10791
_reflns_number_gt                8870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2019), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2019)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the unambiguous space group P2(1)/c. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F². The final difference Fourier map had no 
significant features. A final analysis of variance between observed and 
calculated structure factors showed some dependence on amplitude and little 
dependence on resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+5.9141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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_number_reflns         10791
_refine_ls_number_parameters     812
_refine_ls_number_restraints     885
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
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
O1 O 1.5161(3) 0.1734(4) 0.56897(7) 0.0436(9) Uani 0.800(3) 1 d D U P A 1
H1 H 1.532914 0.171017 0.552095 0.065 Uiso 0.800(3) 1 calc R U P A 1
O2 O 1.5419(2) 0.3969(3) 0.56329(5) 0.0506(8) Uani 0.800(3) 1 d D U P A 1
C1 C 1.5112(3) 0.2997(3) 0.57719(6) 0.0306(7) Uani 0.800(3) 1 d D U P A 1
C2 C 1.4621(2) 0.3201(3) 0.60506(4) 0.0261(7) Uani 0.800(3) 1 d DG U P A 1
C3 C 1.4126(3) 0.2130(3) 0.61952(6) 0.0279(9) Uani 0.800(3) 1 d DG U P A 1
H3 H 1.419891 0.121688 0.613025 0.034 Uiso 0.800(3) 1 calc R U P A 1
C4 C 1.3526(4) 0.2395(5) 0.64348(8) 0.0281(9) Uani 0.800(3) 1 d DG U P A 1
H4 H 1.318838 0.166282 0.653358 0.034 Uiso 0.800(3) 1 calc R U P A 1
C5 C 1.3420(5) 0.3731(6) 0.65298(9) 0.0212(8) Uani 0.800(3) 1 d DG U P A 1
C6 C 1.3915(4) 0.4802(4) 0.63852(9) 0.0316(10) Uani 0.800(3) 1 d DG U P A 1
H6 H 1.384212 0.571454 0.645017 0.038 Uiso 0.800(3) 1 calc R U P A 1
C7 C 1.4515(3) 0.4537(3) 0.61456(7) 0.0301(8) Uani 0.800(3) 1 d DG U P A 1
H7 H 1.485266 0.526863 0.604684 0.036 Uiso 0.800(3) 1 calc R U P A 1
O1A O 1.5710(14) 0.1692(14) 0.5742(3) 0.049(4) Uani 0.200(3) 1 d D U P A 2
H1A H 1.576587 0.196015 0.557610 0.073 Uiso 0.200(3) 1 calc R U P A 2
O2A O 1.6812(8) 0.3432(10) 0.59048(19) 0.047(3) Uani 0.200(3) 1 d D U P A 2
C1A C 1.5919(9) 0.2698(12) 0.5912(2) 0.034(2) Uani 0.200(3) 1 d D U P A 2
C2A C 1.5047(8) 0.2987(11) 0.6130(2) 0.031(2) Uani 0.200(3) 1 d DG U P A 2
C3A C 1.4393(10) 0.1972(13) 0.6253(3) 0.023(2) Uani 0.200(3) 1 d DG U P A 2
H3A H 1.451215 0.103919 0.620717 0.028 Uiso 0.200(3) 1 calc R U P A 2
C4A C 1.3564(15) 0.232(2) 0.6444(3) 0.023(2) Uani 0.200(3) 1 d DG U P A 2
H4A H 1.311677 0.163005 0.652867 0.028 Uiso 0.200(3) 1 calc R U P A 2
C5A C 1.3389(18) 0.369(3) 0.6512(4) 0.022(2) Uani 0.200(3) 1 d DG U P A 2
C6A C 1.4044(16) 0.4703(18) 0.6388(4) 0.022(2) Uani 0.200(3) 1 d DG U P A 2
H6A H 1.392433 0.563676 0.643416 0.026 Uiso 0.200(3) 1 calc R U P A 2
C7A C 1.4873(10) 0.4353(11) 0.6197(3) 0.026(2) Uani 0.200(3) 1 d DG U P A 2
H7A H 1.531972 0.504593 0.611265 0.031 Uiso 0.200(3) 1 calc R U P A 2
O3 O 0.6010(2) 0.1116(2) 1.01152(4) 0.0541(6) Uani 1 1 d . . . . .
H3B H 0.581810 0.110996 1.028232 0.081 Uiso 1 1 calc R U . . .
O4 O 0.56085(17) 0.3339(2) 1.01545(3) 0.0423(5) Uani 1 1 d . . . . .
O5 O -0.0666(8) 0.5311(9) 0.93089(18) 0.0378(15) Uani 0.61(3) 1 d D U P B 1
H5 H -0.089329 0.551259 0.946790 0.057 Uiso 0.61(3) 1 calc R U P B 1
O6 O -0.1497(9) 0.7317(13) 0.9187(2) 0.042(2) Uani 0.61(3) 1 d D U P B 1
C56 C 0.1283(9) 0.6354(13) 0.84330(18) 0.0231(15) Uani 0.61(3) 1 d DG U P B 1
C57 C 0.1409(9) 0.5304(12) 0.8629(2) 0.0283(16) Uani 0.61(3) 1 d DG U P B 1
H57 H 0.196884 0.459493 0.860520 0.034 Uiso 0.61(3) 1 calc R U P B 1
C58 C 0.0716(9) 0.5292(10) 0.88594(17) 0.0284(15) Uani 0.61(3) 1 d DG U P B 1
H58 H 0.080184 0.457507 0.899328 0.034 Uiso 0.61(3) 1 calc R U P B 1
C59 C -0.0103(8) 0.6330(11) 0.88940(15) 0.0243(14) Uani 0.61(3) 1 d DG U P B 1
C60 C -0.0229(9) 0.7379(11) 0.86981(19) 0.0237(14) Uani 0.61(3) 1 d DG U P B 1
H60 H -0.078911 0.808856 0.872182 0.028 Uiso 0.61(3) 1 calc R U P B 1
C61 C 0.0464(10) 0.7391(12) 0.84676(19) 0.0239(14) Uani 0.61(3) 1 d DG U P B 1
H61 H 0.037788 0.810845 0.833374 0.029 Uiso 0.61(3) 1 calc R U P B 1
C62 C -0.0809(9) 0.6346(11) 0.91446(16) 0.0271(16) Uani 0.61(3) 1 d D U P B 1
O5A O -0.1018(18) 0.5580(16) 0.9261(3) 0.050(3) Uani 0.39(3) 1 d D U P B 2
H5A H -0.157983 0.564252 0.936769 0.075 Uiso 0.39(3) 1 calc R U P B 2
O6A O -0.1417(13) 0.7800(16) 0.9178(4) 0.037(2) Uani 0.39(3) 1 d D U P B 2
C56A C 0.1188(14) 0.646(2) 0.8415(3) 0.0212(19) Uani 0.39(3) 1 d DG U P B 2
C57A C 0.1188(12) 0.5379(18) 0.8603(3) 0.0229(19) Uani 0.39(3) 1 d DG U P B 2
H57A H 0.166806 0.459845 0.857634 0.027 Uiso 0.39(3) 1 calc R U P B 2
C58A C 0.0485(12) 0.5439(16) 0.8832(3) 0.0255(19) Uani 0.39(3) 1 d DG U P B 2
H58A H 0.048431 0.469964 0.896094 0.031 Uiso 0.39(3) 1 calc R U P B 2
C59A C -0.0218(12) 0.6581(17) 0.8872(2) 0.0253(19) Uani 0.39(3) 1 d DG U P B 2
C60A C -0.0218(14) 0.7664(16) 0.8683(3) 0.0252(19) Uani 0.39(3) 1 d DG U P B 2
H60A H -0.069839 0.844419 0.871000 0.030 Uiso 0.39(3) 1 calc R U P B 2
C61A C 0.0485(16) 0.7603(18) 0.8454(3) 0.0216(18) Uani 0.39(3) 1 d DG U P B 2
H61A H 0.048535 0.834302 0.832540 0.026 Uiso 0.39(3) 1 calc R U P B 2
C62A C -0.0943(16) 0.6693(18) 0.9119(3) 0.036(2) Uani 0.39(3) 1 d D U P B 2
O7 O 0.8356(3) 0.9452(3) 0.47814(6) 0.0495(9) Uani 0.775(5) 1 d D U P C 1
O8 O 0.7547(4) 0.7425(5) 0.46698(7) 0.0551(11) Uani 0.775(5) 1 d D U P C 1
H8 H 0.785475 0.758201 0.451735 0.083 Uiso 0.775(5) 1 calc R U P C 1
C32 C 0.7803(4) 0.8395(5) 0.48422(7) 0.0359(9) Uani 0.775(5) 1 d D U P C 1
C33 C 0.7420(2) 0.8243(3) 0.51316(3) 0.0331(8) Uani 0.775(5) 1 d DG U P C 1
C34 C 0.7000(2) 0.6991(3) 0.52216(4) 0.0376(9) Uani 0.775(5) 1 d DG U P C 1
H34 H 0.689987 0.625161 0.509325 0.045 Uiso 0.775(5) 1 calc R U P C 1
C35 C 0.6728(2) 0.6821(3) 0.54992(4) 0.0368(9) Uani 0.775(5) 1 d DG U P C 1
H35 H 0.644065 0.596530 0.556068 0.044 Uiso 0.775(5) 1 calc R U P C 1
C36 C 0.6875(2) 0.7903(3) 0.56870(3) 0.0320(9) Uani 0.775(5) 1 d DG U P C 1
C37 C 0.7294(3) 0.9155(2) 0.55970(4) 0.0328(8) Uani 0.775(5) 1 d DG U P C 1
H37 H 0.739475 0.989405 0.572534 0.039 Uiso 0.775(5) 1 calc R U P C 1
C38 C 0.7567(3) 0.9325(2) 0.53194(5) 0.0359(9) Uani 0.775(5) 1 d DG U P C 1
H38 H 0.785396 1.018040 0.525790 0.043 Uiso 0.775(5) 1 calc R U P C 1
O7A O 0.7718(12) 0.8966(12) 0.4704(2) 0.054(3) Uani 0.225(5) 1 d D U P C 2
O8A O 0.7729(12) 0.6674(12) 0.4671(2) 0.043(3) Uani 0.225(5) 1 d D U P C 2
H8A H 0.786671 0.685468 0.450392 0.065 Uiso 0.225(5) 1 calc R U P C 2
C32A C 0.7604(17) 0.7794(14) 0.4807(2) 0.037(3) Uani 0.225(5) 1 d D U P C 2
C33A C 0.7307(9) 0.7654(10) 0.51053(11) 0.0326(19) Uani 0.225(5) 1 d DG U P C 2
C34A C 0.7395(9) 0.6390(9) 0.52381(14) 0.041(2) Uani 0.225(5) 1 d DG U P C 2
H34A H 0.757956 0.559611 0.513449 0.049 Uiso 0.225(5) 1 calc R U P C 2
C35A C 0.7214(10) 0.6286(8) 0.55225(15) 0.039(2) Uani 0.225(5) 1 d DG U P C 2
H35A H 0.727419 0.542226 0.561325 0.047 Uiso 0.225(5) 1 calc R U P C 2
C36A C 0.6945(8) 0.7447(10) 0.56741(11) 0.030(2) Uani 0.225(5) 1 d DG U P C 2
C37A C 0.6857(8) 0.8712(9) 0.55413(15) 0.0315(19) Uani 0.225(5) 1 d DG U P C 2
H37A H 0.667242 0.950520 0.564488 0.038 Uiso 0.225(5) 1 calc R U P C 2
C38A C 0.7038(9) 0.8815(9) 0.52569(16) 0.0334(19) Uani 0.225(5) 1 d DG U P C 2
H38A H 0.697778 0.967908 0.516611 0.040 Uiso 0.225(5) 1 calc R U P C 2
C8 C 1.26470(19) 0.4044(2) 0.67474(4) 0.0225(5) Uani 1 1 d D . . . .
C9 C 1.19328(18) 0.4312(2) 0.69142(4) 0.0207(4) Uani 1 1 d . . . . .
C10 C 1.09653(18) 0.4574(2) 0.70872(4) 0.0196(4) Uani 1 1 d . . . . .
C11 C 1.05267(18) 0.3521(2) 0.72507(4) 0.0207(4) Uani 1 1 d . . . . .
H11 H 1.093683 0.267350 0.726673 0.025 Uiso 1 1 calc R U . . .
C12 C 0.94974(18) 0.3710(2) 0.73890(4) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.921134 0.299160 0.750040 0.024 Uiso 1 1 calc R U . . .
C13 C 0.88758(17) 0.4940(2) 0.73670(4) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.93541(18) 0.6010(2) 0.72156(4) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.896180 0.686998 0.720635 0.022 Uiso 1 1 calc R U . . .
C15 C 1.03858(18) 0.5838(2) 0.70795(4) 0.0187(4) Uani 1 1 d . . . . .
H15 H 1.070337 0.658111 0.698010 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77285(17) 0.5077(2) 0.75025(4) 0.0165(4) Uani 1 1 d . . . . .
C17 C 0.76890(18) 0.4500(2) 0.77923(4) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.67868(18) 0.3610(2) 0.78606(4) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.623234 0.329647 0.771733 0.023 Uiso 1 1 calc R U . . .
C19 C 0.66866(19) 0.3175(2) 0.81339(4) 0.0231(5) Uani 1 1 d . . . . .
H19 H 0.607358 0.255549 0.817532 0.028 Uiso 1 1 calc R U . . .
C20 C 0.74763(19) 0.3636(2) 0.83490(4) 0.0234(5) Uani 1 1 d . . . . .
C21 C 0.8428(2) 0.4449(2) 0.82779(4) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.900558 0.472387 0.841952 0.030 Uiso 1 1 calc R U . . .
C22 C 0.85401(19) 0.4859(2) 0.80034(4) 0.0221(4) Uani 1 1 d . . . . .
H22 H 0.920476 0.539243 0.795818 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7287(2) 0.3326(3) 0.86387(5) 0.0301(5) Uani 1 1 d . . . . .
C24 C 0.7073(2) 0.3119(3) 0.88781(5) 0.0358(6) Uani 1 1 d . . . . .
C25 C 0.6789(2) 0.2896(3) 0.91660(5) 0.0372(6) Uani 1 1 d . . . . .
C26 C 0.6941(3) 0.1623(3) 0.92920(5) 0.0447(7) Uani 1 1 d . . . . .
H26 H 0.725032 0.088295 0.919011 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6641(2) 0.1429(3) 0.95678(5) 0.0429(7) Uani 1 1 d . . . . .
H27 H 0.673592 0.055487 0.965297 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6206(2) 0.2511(3) 0.97178(5) 0.0355(6) Uani 1 1 d . . . . .
C29 C 0.6054(2) 0.3775(3) 0.95933(5) 0.0402(6) Uani 1 1 d . . . . .
H29 H 0.575075 0.451605 0.969589 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6345(2) 0.3966(3) 0.93179(5) 0.0429(7) Uani 1 1 d . . . . .
H30 H 0.623816 0.483873 0.923275 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5914(2) 0.2344(3) 1.00164(5) 0.0381(6) Uani 1 1 d . . . . .
C39 C 0.6726(2) 0.7592(3) 0.59774(5) 0.0388(6) Uani 1 1 d D . . . .
C40 C 0.6667(2) 0.7312(3) 0.62194(5) 0.0325(6) Uani 1 1 d . . . . .
C41 C 0.66587(19) 0.6902(3) 0.65083(4) 0.0253(5) Uani 1 1 d . . . . .
C42 C 0.6960(2) 0.5562(3) 0.65847(4) 0.0268(5) Uani 1 1 d . . . . .
H42 H 0.714885 0.492259 0.644442 0.032 Uiso 1 1 calc R U . . .
C43 C 0.69876(18) 0.5156(2) 0.68619(4) 0.0217(4) Uani 1 1 d . . . . .
H43 H 0.719765 0.424214 0.691074 0.026 Uiso 1 1 calc R U . . .
C44 C 0.67091(17) 0.6079(2) 0.70706(4) 0.0176(4) Uani 1 1 d . . . . .
C45 C 0.63793(18) 0.7406(2) 0.69933(4) 0.0208(4) Uani 1 1 d . . . . .
H45 H 0.616022 0.803474 0.713264 0.025 Uiso 1 1 calc R U . . .
C46 C 0.63666(19) 0.7821(2) 0.67154(4) 0.0243(5) Uani 1 1 d . . . . .
H46 H 0.615795 0.873574 0.666643 0.029 Uiso 1 1 calc R U . . .
C47 C 0.67631(18) 0.5669(2) 0.73717(4) 0.0175(4) Uani 1 1 d . . . . .
C48 C 0.56694(17) 0.5949(2) 0.75221(4) 0.0159(4) Uani 1 1 d . . . . .
C49 C 0.45654(18) 0.5456(2) 0.74196(4) 0.0187(4) Uani 1 1 d . . . . .
H49 H 0.449530 0.501472 0.724218 0.022 Uiso 1 1 calc R U . . .
C50 C 0.35747(18) 0.5601(2) 0.75728(4) 0.0204(4) Uani 1 1 d . . . . .
H50 H 0.283585 0.523634 0.750287 0.025 Uiso 1 1 calc R U . . .
C51 C 0.36562(18) 0.6284(2) 0.78304(4) 0.0193(4) Uani 1 1 d . . . . .
C52 C 0.47361(19) 0.6872(2) 0.79227(4) 0.0219(4) Uani 1 1 d . . . . .
H52 H 0.479008 0.739445 0.809072 0.026 Uiso 1 1 calc R U . . .
C53 C 0.57291(18) 0.6697(2) 0.77703(4) 0.0210(4) Uani 1 1 d . . . . .
H53 H 0.646129 0.709334 0.783618 0.025 Uiso 1 1 calc R U . . .
C54 C 0.26932(19) 0.6339(2) 0.80134(4) 0.0221(4) Uani 1 1 d . . . . .
C55 C 0.20073(19) 0.6386(2) 0.81939(4) 0.0235(5) Uani 1 1 d D . . . .


_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
O1 C1 1.298(4) . ?
O1 H1 0.8400 . ?
O2 C1 1.221(4) . ?
C1 C2 1.487(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.431(3) . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O1A C1A 1.288(9) . ?
O1A H1A 0.8400 . ?
O2A C1A 1.240(9) . ?
C1A C2A 1.504(8) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C8 1.486(6) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
O3 C31 1.292(4) . ?
O3 H3B 0.8400 . ?
O4 C31 1.236(3) . ?
O5 C62 1.285(7) . ?
O5 H5 0.8400 . ?
O6 C62 1.250(7) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C56 C55 1.446(4) . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 C62 1.478(5) . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O5A C62A 1.287(8) . ?
O5A H5A 0.8400 . ?
O6A C62A 1.247(9) . ?
C56A C57A 1.3900 . ?
C56A C61A 1.3900 . ?
C56A C55 1.448(6) . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C62A 1.484(7) . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
O7 C32 1.250(6) . ?
O8 C32 1.278(5) . ?
O8 H8 0.8400 . ?
C32 C33 1.482(3) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 C39 1.440(3) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O7A C32A 1.257(10) . ?
O8A C32A 1.286(10) . ?
O8A H8A 0.8400 . ?
C32A C33A 1.490(8) . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A C39 1.491(5) . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C8 C9 1.198(3) . ?
C9 C10 1.433(3) . ?
C10 C15 1.398(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C16 1.490(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C47 1.354(3) . ?
C16 C17 1.498(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C23 1.445(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.200(3) . ?
C24 C25 1.448(3) . ?
C25 C30 1.384(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C31 1.492(3) . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C39 C40 1.194(3) . ?
C40 C41 1.438(3) . ?
C41 C46 1.391(3) . ?
C41 C42 1.396(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(3) . ?
C44 C47 1.491(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.493(3) . ?
C48 C53 1.391(3) . ?
C48 C49 1.398(3) . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(3) . ?
C51 C54 1.438(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.195(3) . ?

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
C1 O1 H1 109.5 . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 121.1(3) . . ?
O1 C1 C2 115.0(3) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.8(2) . . ?
C7 C2 C1 117.5(2) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 120.4(4) . . ?
C6 C5 C8 118.8(4) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C1A O1A H1A 109.5 . . ?
O2A C1A O1A 122.9(11) . . ?
O2A C1A C2A 118.6(9) . . ?
O1A C1A C2A 118.5(10) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 123.3(8) . . ?
C7A C2A C1A 116.7(8) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C8 119.7(15) . . ?
C4A C5A C8 119.6(15) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C31 O3 H3B 109.5 . . ?
C62 O5 H5 109.5 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 120.6(7) . . ?
C61 C56 C55 119.4(7) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 C62 119.9(5) . . ?
C58 C59 C62 120.0(5) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
O6 C62 O5 123.8(6) . . ?
O6 C62 C59 120.6(6) . . ?
O5 C62 C59 115.6(6) . . ?
C62A O5A H5A 109.5 . . ?
C57A C56A C61A 120.0 . . ?
C57A C56A C55 117.4(10) . . ?
C61A C56A C55 122.5(10) . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A C62A 118.9(7) . . ?
C58A C59A C62A 121.1(7) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A C56A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
O6A C62A O5A 124.9(10) . . ?
O6A C62A C59A 120.6(10) . . ?
O5A C62A C59A 114.5(10) . . ?
C32 O8 H8 109.5 . . ?
O7 C32 O8 124.1(3) . . ?
O7 C32 C33 118.6(4) . . ?
O8 C32 C33 117.3(4) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 120.1(2) . . ?
C38 C33 C32 119.7(2) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 123.08(19) . . ?
C35 C36 C39 116.39(19) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C32A O8A H8A 109.5 . . ?
O7A C32A O8A 124.1(10) . . ?
O7A C32A C33A 119.5(11) . . ?
O8A C32A C33A 116.4(10) . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 120.3(7) . . ?
C38A C33A C32A 119.5(7) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C39 110.4(5) . . ?
C35A C36A C39 129.6(5) . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C9 C8 C5 175.1(3) . . ?
C9 C8 C5A 172.0(10) . . ?
C8 C9 C10 172.6(2) . . ?
C15 C10 C11 118.88(18) . . ?
C15 C10 C9 121.03(19) . . ?
C11 C10 C9 119.89(19) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.94(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.37(18) . . ?
C12 C13 C16 119.55(18) . . ?
C14 C13 C16 122.08(18) . . ?
C15 C14 C13 121.11(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.24(19) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C47 C16 C13 122.41(17) . . ?
C47 C16 C17 121.26(17) . . ?
C13 C16 C17 116.32(17) . . ?
C18 C17 C22 118.02(18) . . ?
C18 C17 C16 120.97(18) . . ?
C22 C17 C16 121.00(18) . . ?
C19 C18 C17 121.02(19) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.22(19) . . ?
C19 C20 C23 120.8(2) . . ?
C21 C20 C23 120.9(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C20 176.1(3) . . ?
C23 C24 C25 178.4(3) . . ?
C30 C25 C26 119.3(2) . . ?
C30 C25 C24 119.5(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 C31 118.8(3) . . ?
C27 C28 C31 121.2(3) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.7(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O4 C31 O3 123.8(2) . . ?
O4 C31 C28 120.6(3) . . ?
O3 C31 C28 115.6(3) . . ?
C40 C39 C36 176.4(3) . . ?
C40 C39 C36A 160.3(5) . . ?
C39 C40 C41 175.9(3) . . ?
C46 C41 C42 119.01(19) . . ?
C46 C41 C40 121.2(2) . . ?
C42 C41 C40 119.8(2) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.5(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 118.72(19) . . ?
C45 C44 C47 120.04(18) . . ?
C43 C44 C47 121.24(19) . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C16 C47 C44 123.01(18) . . ?
C16 C47 C48 121.60(17) . . ?
C44 C47 C48 115.39(17) . . ?
C53 C48 C49 118.40(18) . . ?
C53 C48 C47 120.54(18) . . ?
C49 C48 C47 121.06(18) . . ?
C50 C49 C48 120.91(19) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 120.23(19) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 118.95(18) . . ?
C52 C51 C54 118.16(19) . . ?
C50 C51 C54 122.79(19) . . ?
C53 C52 C51 120.24(19) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C48 120.95(19) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C55 C54 C51 171.3(2) . . ?
C54 C55 C56 173.1(5) . . ?
C54 C55 C56A 179.0(9) . . ?

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
O2 C1 C2 C3 171.5(3) . . . . ?
O1 C1 C2 C3 -7.2(4) . . . . ?
O2 C1 C2 C7 0.5(4) . . . . ?
O1 C1 C2 C7 -178.1(3) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -170.8(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 169.8(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -169.9(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 171.2(3) . . . . ?
O2A C1A C2A C3A -147.0(11) . . . . ?
O1A C1A C2A C3A 32.3(18) . . . . ?
O2A C1A C2A C7A 35.8(15) . . . . ?
O1A C1A C2A C7A -144.9(12) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C4A -177.1(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8 -170.4(19) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C8 C5A C6A C7A 170.4(19) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1A C2A C7A C6A 177.3(12) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 C58 179.3(10) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C62 -177.7(8) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C62 C59 C60 C61 177.7(8) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C55 C56 C61 C60 -179.4(10) . . . . ?
C60 C59 C62 O6 -2.0(13) . . . . ?
C58 C59 C62 O6 175.7(10) . . . . ?
C60 C59 C62 O5 177.6(8) . . . . ?
C58 C59 C62 O5 -4.6(11) . . . . ?
C61A C56A C57A C58A 0.0 . . . . ?
C55 C56A C57A C58A 175.3(14) . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C57A C58A C59A C62A -177.7(14) . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C62A C59A C60A C61A 177.8(13) . . . . ?
C59A C60A C61A C56A 0.0 . . . . ?
C57A C56A C61A C60A 0.0 . . . . ?
C55 C56A C61A C60A -175.0(15) . . . . ?
C60A C59A C62A O6A -9(2) . . . . ?
C58A C59A C62A O6A 168.3(16) . . . . ?
C60A C59A C62A O5A 171.0(13) . . . . ?
C58A C59A C62A O5A -11(2) . . . . ?
O7 C32 C33 C34 -168.3(3) . . . . ?
O8 C32 C33 C34 11.5(5) . . . . ?
O7 C32 C33 C38 6.8(5) . . . . ?
O8 C32 C33 C38 -173.4(3) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 175.0(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C39 -171.9(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C39 C36 C37 C38 171.3(3) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 -175.1(3) . . . . ?
O7A C32A C33A C34A -167.9(13) . . . . ?
O8A C32A C33A C34A 12(2) . . . . ?
O7A C32A C33A C38A 7(2) . . . . ?
O8A C32A C33A C38A -173.3(12) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C35A 174.6(12) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C39 -179.4(9) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C39 C36A C37A C38A 179.5(7) . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C32A C33A C38A C37A -174.7(11) . . . . ?
C15 C10 C11 C12 3.6(3) . . . . ?
C9 C10 C11 C12 -171.39(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 -3.8(3) . . . . ?
C11 C12 C13 C16 175.85(19) . . . . ?
C12 C13 C14 C15 3.1(3) . . . . ?
C16 C13 C14 C15 -176.56(19) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C11 C10 C15 C14 -4.3(3) . . . . ?
C9 C10 C15 C14 170.62(19) . . . . ?
C12 C13 C16 C47 -136.0(2) . . . . ?
C14 C13 C16 C47 43.7(3) . . . . ?
C12 C13 C16 C17 43.1(3) . . . . ?
C14 C13 C16 C17 -137.3(2) . . . . ?
C47 C16 C17 C18 49.9(3) . . . . ?
C13 C16 C17 C18 -129.2(2) . . . . ?
C47 C16 C17 C22 -128.8(2) . . . . ?
C13 C16 C17 C22 52.1(3) . . . . ?
C22 C17 C18 C19 4.7(3) . . . . ?
C16 C17 C18 C19 -174.02(19) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C21 -5.5(3) . . . . ?
C18 C19 C20 C23 172.1(2) . . . . ?
C19 C20 C21 C22 4.2(3) . . . . ?
C23 C20 C21 C22 -173.4(2) . . . . ?
C20 C21 C22 C17 1.6(3) . . . . ?
C18 C17 C22 C21 -6.0(3) . . . . ?
C16 C17 C22 C21 172.7(2) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
C24 C25 C26 C27 -178.9(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C26 C27 C28 C31 -178.0(3) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C31 C28 C29 C30 178.5(2) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
C24 C25 C30 C29 179.3(3) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C29 C28 C31 O4 -4.2(4) . . . . ?
C27 C28 C31 O4 174.7(3) . . . . ?
C29 C28 C31 O3 176.1(2) . . . . ?
C27 C28 C31 O3 -5.0(4) . . . . ?
C37A C36A C39 C40 -170.5(11) . . . . ?
C35A C36A C39 C40 9.0(17) . . . . ?
C46 C41 C42 C43 -1.0(3) . . . . ?
C40 C41 C42 C43 178.3(2) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 1.3(3) . . . . ?
C42 C43 C44 C47 -178.45(19) . . . . ?
C43 C44 C45 C46 -2.2(3) . . . . ?
C47 C44 C45 C46 177.57(19) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?
C42 C41 C46 C45 0.1(3) . . . . ?
C40 C41 C46 C45 -179.2(2) . . . . ?
C13 C16 C47 C44 7.8(3) . . . . ?
C17 C16 C47 C44 -171.17(19) . . . . ?
C13 C16 C47 C48 -172.50(18) . . . . ?
C17 C16 C47 C48 8.5(3) . . . . ?
C45 C44 C47 C16 -127.6(2) . . . . ?
C43 C44 C47 C16 52.2(3) . . . . ?
C45 C44 C47 C48 52.7(3) . . . . ?
C43 C44 C47 C48 -127.5(2) . . . . ?
C16 C47 C48 C53 54.0(3) . . . . ?
C44 C47 C48 C53 -126.3(2) . . . . ?
C16 C47 C48 C49 -125.2(2) . . . . ?
C44 C47 C48 C49 54.5(3) . . . . ?
C53 C48 C49 C50 -5.6(3) . . . . ?
C47 C48 C49 C50 173.64(19) . . . . ?
C48 C49 C50 C51 1.9(3) . . . . ?
C49 C50 C51 C52 3.2(3) . . . . ?
C49 C50 C51 C54 -173.0(2) . . . . ?
C50 C51 C52 C53 -4.5(3) . . . . ?
C54 C51 C52 C53 171.9(2) . . . . ?
C51 C52 C53 C48 0.7(3) . . . . ?
C49 C48 C53 C52 4.3(3) . . . . ?
C47 C48 C53 C52 -175.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1^a H1^a O4 0.84 1.80 2.637(4) 177.0 4_665 yes
O1A^b H1A^b O4 0.84 2.03 2.801(15) 151.9 4_665 yes
O3 H3B O2^a 0.84 1.76 2.602(3) 177.9 4_466 yes
O5^a H5^a O7^a 0.84 1.77 2.584(8) 163.9 4_476 yes
O5A^b H5A^b O7A^b 0.84 1.87 2.661(17) 155.4 4_476 yes
O8^a H8^a O6^a 0.84 1.78 2.620(10) 172.6 4_675 yes
O8A^b H8A^b O6A^b 0.84 1.83 2.648(18) 164.5 4_675 yes

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0370
0.00 0.00 -1.00 0.0170
0.00 -1.00 0.00 0.0670
0.00 1.00 0.00 0.0610
1.00 0.00 0.00 0.0600
-1.00 0.00 0.00 0.1130
-1.00 -2.00 -1.00 0.0490

# SQUEEZE RESULTS (Version =  70422)
# 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 0.000 367 154 ' '
2 0.000 0.500 0.500 367 154 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
SQUEEZE removed 154 electrons from each of two symmetry-equivalent void spaces
in the P1 cell. This is consistent with approximately eight solvent molecules
per unit cell or two solvent molecules per target molecule. The most likely
solution is one in which the void spaces are occupied by a mixture of
dichloromethane and dimethylformamide.
;
####################################################################### 
# 
# 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_ed46qs_sq
_database_code_depnum_ccdc_archive 'CCDC 2239849'
loop_
_audit_author_name
_audit_author_address
'Valdez NR Rodriguez MA Woods Toby J'
;Sandia National Laboratories and UIUC
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C72 H54 N2 O10 Zn2, 0.5(C5 H11 N O) 
;
_chemical_formula_sum            'C74.50 H59.50 N2.50 O10.50 Zn2'
_chemical_formula_structural     ?
_chemical_formula_weight         1288.48

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.4851(5)
_cell_length_b                   17.0154(8)
_cell_length_c                   24.7946(11)
_cell_angle_alpha                89.7118(11)
_cell_angle_beta                 89.6383(12)
_cell_angle_gamma                82.0544(12)
_cell_volume                     4381.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76079
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.51
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.264
_exptl_crystal_id                ed46qs_sq

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -7 4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Six frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). During the later stages of refinement there were 
indications of twinning. The Twin search routine of Olex2 
(Dolomanov et. al, 2009) identified the pseudo-merohedral twin law 
(-1 0 0), (0 -1 0), (0 0 1). This twin law significantly improved fitting 
factors, improved the appearance of the difference map, and was included 
in the final refinement. No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed46qs_sq
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147139

_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         25.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16274
_reflns_number_gt                15091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2019), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2019)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the ambiguous space group P-1. The space group choice was 
confirmed by successful convergence of the full-matrix least-squares refinement 
on F². The highest peaks in the final difference Fourier map were in the 
vicinity of the Zn atoms; the final map had no other significant features. A 
final analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude or resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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_number_reflns         16274
_refine_ls_number_parameters     957
_refine_ls_number_restraints     1280
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.3259
_refine_ls_wR_factor_gt          0.3158
_refine_ls_goodness_of_fit_ref   1.584
_refine_ls_restrained_S_all      1.544
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
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 0.15818(6) 0.94447(4) 0.18945(2) 0.0284(2) Uani 1 1 d . . . . .
Zn2 Zn 0.37654(6) 1.03472(4) 1.18392(2) 0.0306(2) Uani 1 1 d D . . . .
O1 O 0.2630(5) 0.8882(3) 0.25019(18) 0.0485(11) Uani 1 1 d . . . . .
O2 O 0.4414(4) 0.9423(3) 0.23349(17) 0.0456(10) Uani 1 1 d . . . . .
O3 O 0.4074(4) 0.9619(2) 1.11919(15) 0.0351(8) Uani 1 1 d . . . . .
O4 O 0.2679(4) 0.8752(2) 1.13495(16) 0.0365(9) Uani 1 1 d . . . . .
O5 O 1.2504(5) 0.1057(2) 1.13684(17) 0.0446(10) Uani 1 1 d . . . . .
O6 O 1.1107(4) 0.0201(3) 1.12494(16) 0.0395(9) Uani 1 1 d . . . . .
O7 O 1.2865(5) 0.0874(3) 0.25013(17) 0.0459(10) Uani 1 1 d . . . . .
O8 O 1.1022(5) 0.0361(3) 0.24111(17) 0.0451(10) Uani 1 1 d . . . . .
C1 C 0.3783(7) 0.8969(4) 0.2598(2) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.4435(7) 0.8527(4) 0.3070(2) 0.0444(13) Uani 1 1 d . . . . .
C3 C 0.5568(8) 0.8685(7) 0.3249(4) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.597628 0.907673 0.306820 0.092 Uiso 1 1 calc R U . . .
C4 C 0.6169(8) 0.8297(7) 0.3691(4) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.695680 0.843698 0.382163 0.092 Uiso 1 1 calc R U . . .
C5 C 0.5590(8) 0.7692(5) 0.3944(3) 0.0538(17) Uani 1 1 d . . . . .
C6 C 0.4398(13) 0.7543(7) 0.3768(5) 0.096(4) Uani 1 1 d . . . . .
H6 H 0.399941 0.713845 0.393993 0.115 Uiso 1 1 calc R U . . .
C7 C 0.3768(12) 0.7975(7) 0.3343(4) 0.086(4) Uani 1 1 d . . . . .
H7 H 0.292115 0.790058 0.324101 0.104 Uiso 1 1 calc R U . . .
C8 C 0.6108(8) 0.7278(5) 0.4431(3) 0.0581(18) Uani 1 1 d . . . . .
C9 C 0.6466(9) 0.6960(5) 0.4829(3) 0.0576(19) Uani 1 1 d . . . . .
C10 C 0.6810(8) 0.6549(4) 0.5336(3) 0.0546(17) Uani 1 1 d . . . . .
C11 C 0.8037(7) 0.6128(4) 0.5425(2) 0.0435(14) Uani 1 1 d . . . . .
H11 H 0.868048 0.609906 0.515178 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8298(7) 0.5752(3) 0.5923(2) 0.0430(13) Uani 1 1 d . . . . .
H12 H 0.912732 0.546253 0.598341 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7387(7) 0.5789(3) 0.6328(2) 0.0421(14) Uani 1 1 d . . . . .
C14 C 0.6167(8) 0.6220(5) 0.6241(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.553691 0.625706 0.652032 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5878(9) 0.6591(5) 0.5755(3) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.504571 0.687824 0.569883 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7620(7) 0.5356(3) 0.6848(2) 0.0418(13) Uani 1 1 d . . . . .
C17 C 0.8180(7) 0.4578(3) 0.6871(2) 0.0403(13) Uani 1 1 d . . . . .
C18 C 0.7142(7) 0.5794(4) 0.7340(2) 0.0445(14) Uani 1 1 d . . . . .
C19 C 0.7509(9) 0.6546(4) 0.7441(3) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.807129 0.676041 0.719644 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7061(10) 0.6972(4) 0.7891(3) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.729516 0.748442 0.795071 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6237(9) 0.6639(4) 0.8272(3) 0.0546(18) Uani 1 1 d . . . . .
C22 C 0.5906(7) 0.5903(4) 0.8168(3) 0.0477(14) Uani 1 1 d . . . . .
H22 H 0.536865 0.567087 0.841471 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6347(7) 0.5490(4) 0.7703(3) 0.0468(14) Uani 1 1 d . . . . .
H23 H 0.608922 0.498614 0.763659 0.056 Uiso 1 1 calc R U . . .
C24 C 0.5787(9) 0.7059(4) 0.8747(3) 0.0564(19) Uani 1 1 d . . . . .
C25 C 0.5369(9) 0.7399(4) 0.9150(3) 0.0561(18) Uani 1 1 d . . . . .
C26 C 0.4894(7) 0.7795(4) 0.9627(3) 0.0468(14) Uani 1 1 d . . . . .
C27 C 0.5213(9) 0.8555(4) 0.9735(3) 0.0559(19) Uani 1 1 d . . . . .
H27 H 0.571822 0.880527 0.948456 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4788(8) 0.8935(4) 1.0207(3) 0.0508(17) Uani 1 1 d . . . . .
H28 H 0.501091 0.944565 1.028219 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4037(6) 0.8578(3) 1.0572(2) 0.0325(11) Uani 1 1 d . . . . .
C30 C 0.3698(6) 0.7842(4) 1.0460(3) 0.0433(13) Uani 1 1 d . . . . .
H30 H 0.315379 0.760624 1.070159 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4150(7) 0.7447(4) 0.9997(3) 0.0481(15) Uani 1 1 d . . . . .
H31 H 0.394668 0.692883 0.993174 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3568(5) 0.9023(3) 1.1081(2) 0.0319(10) Uani 1 1 d . . . . .
C33 C 0.8509(7) 0.4162(3) 0.7383(2) 0.0423(14) Uani 1 1 d . . . . .
C34 C 0.9292(8) 0.4466(4) 0.7775(3) 0.0489(15) Uani 1 1 d . . . . .
H34 H 0.963836 0.494318 0.770336 0.059 Uiso 1 1 calc R U . . .
C35 C 0.9551(7) 0.4079(4) 0.8251(3) 0.0490(15) Uani 1 1 d . . . . .
H35 H 1.008597 0.428892 0.850546 0.059 Uiso 1 1 calc R U . . .
C36 C 0.9050(7) 0.3380(4) 0.8376(3) 0.0470(14) Uani 1 1 d . . . . .
C37 C 0.8277(8) 0.3061(4) 0.7993(3) 0.0489(15) Uani 1 1 d . . . . .
H37 H 0.792005 0.258967 0.807139 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8044(8) 0.3439(4) 0.7504(3) 0.0484(15) Uani 1 1 d . . . . .
H38 H 0.755808 0.320787 0.724124 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9345(8) 0.2985(4) 0.8877(3) 0.0538(17) Uani 1 1 d . . . . .
C40 C 0.9608(8) 0.2627(5) 0.9305(3) 0.0552(17) Uani 1 1 d . . . . .
C41 C 1.0024(8) 0.2198(4) 0.9771(3) 0.0507(15) Uani 1 1 d . . . . .
C42 C 1.0887(10) 0.2478(5) 1.0119(3) 0.068(2) Uani 1 1 d . . . . .
H42 H 1.112637 0.298838 1.005436 0.082 Uiso 1 1 calc R U . . .
C43 C 1.1400(9) 0.2055(4) 1.0545(3) 0.0587(18) Uani 1 1 d . . . . .
H43 H 1.201532 0.226002 1.076438 0.070 Uiso 1 1 calc R U . . .
C44 C 1.1026(7) 0.1312(4) 1.0664(2) 0.0426(13) Uani 1 1 d . . . . .
C45 C 1.0087(8) 0.1043(5) 1.0340(3) 0.0538(16) Uani 1 1 d . . . . .
H45 H 0.976903 0.055921 1.042105 0.065 Uiso 1 1 calc R U . . .
C46 C 0.9629(8) 0.1500(5) 0.9895(3) 0.0542(16) Uani 1 1 d . . . . .
H46 H 0.900971 0.130927 0.967011 0.065 Uiso 1 1 calc R U . . .
C47 C 1.1580(6) 0.0823(4) 1.1137(2) 0.0377(12) Uani 1 1 d . . . . .
C48 C 0.8453(7) 0.4088(3) 0.6371(2) 0.0386(12) Uani 1 1 d . . . . .
C49 C 0.9695(8) 0.3658(4) 0.6293(3) 0.0566(19) Uani 1 1 d . . . . .
H49 H 1.032636 0.365158 0.656630 0.068 Uiso 1 1 calc R U . . .
C50 C 0.9986(9) 0.3253(4) 0.5824(3) 0.0605(19) Uani 1 1 d . . . . .
H50 H 1.083183 0.298433 0.576597 0.073 Uiso 1 1 calc R U . . .
C51 C 0.9039(9) 0.3232(4) 0.5427(3) 0.0562(17) Uani 1 1 d . . . . .
C52 C 0.7805(8) 0.3619(4) 0.5516(3) 0.0502(15) Uani 1 1 d . . . . .
H52 H 0.715356 0.359675 0.525399 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7526(7) 0.4042(4) 0.5993(3) 0.0465(14) Uani 1 1 d . . . . .
H53 H 0.667723 0.430157 0.605560 0.056 Uiso 1 1 calc R U . . .
C54 C 0.9365(10) 0.2808(5) 0.4928(3) 0.065(2) Uani 1 1 d . . . . .
C55 C 0.9729(10) 0.2465(5) 0.4531(3) 0.066(2) Uani 1 1 d . . . . .
C56 C 1.0182(10) 0.2061(5) 0.4036(3) 0.067(2) Uani 1 1 d . . . . .
C57 C 0.9460(10) 0.1625(6) 0.3748(4) 0.073(3) Uani 1 1 d . . . . .
H57 H 0.860284 0.158834 0.386082 0.088 Uiso 1 1 calc R U . . .
C58 C 0.9947(9) 0.1223(5) 0.3283(3) 0.061(2) Uani 1 1 d . . . . .
H58 H 0.941225 0.092716 0.308105 0.073 Uiso 1 1 calc R U . . .
C59 C 1.1165(7) 0.1253(4) 0.3119(3) 0.0459(14) Uani 1 1 d . . . . .
C60 C 1.1943(9) 0.1697(4) 0.3416(3) 0.0560(17) Uani 1 1 d . . . . .
H60 H 1.280042 0.172903 0.330179 0.067 Uiso 1 1 calc R U . . .
C61 C 1.1460(10) 0.2084(5) 0.3872(3) 0.0621(19) Uani 1 1 d . . . . .
H61 H 1.199674 0.237198 0.407967 0.075 Uiso 1 1 calc R U . . .
C62 C 1.1728(7) 0.0794(3) 0.2641(2) 0.0423(13) Uani 1 1 d . . . . .
O9 O -0.0004(4) 0.8955(3) 0.1935(2) 0.0521(11) Uani 1 1 d D U . . .
C63 C -0.0687(9) 0.8835(9) 0.1549(4) 0.058(2) Uani 0.658(7) 1 d D U P A 1
H63 H -0.038083 0.890932 0.119394 0.070 Uiso 0.658(7) 1 calc R U P A 1
N1 N -0.1846(8) 0.8602(7) 0.1617(4) 0.0616(19) Uani 0.658(7) 1 d D U P A 1
C64 C -0.2616(11) 0.8526(7) 0.1134(5) 0.067(2) Uani 0.658(7) 1 d D U P A 1
H64A H -0.341554 0.890977 0.115178 0.080 Uiso 0.658(7) 1 calc R U P A 1
H64B H -0.212447 0.865226 0.080996 0.080 Uiso 0.658(7) 1 calc R U P A 1
C65 C -0.2934(14) 0.7747(8) 0.1090(6) 0.081(4) Uani 0.658(7) 1 d D U P A 1
H65A H -0.344808 0.770878 0.076521 0.121 Uiso 0.658(7) 1 calc R U P A 1
H65B H -0.214188 0.736791 0.106703 0.121 Uiso 0.658(7) 1 calc R U P A 1
H65C H -0.343119 0.762507 0.140838 0.121 Uiso 0.658(7) 1 calc R U P A 1
C66 C -0.2326(15) 0.8389(9) 0.2118(5) 0.072(3) Uani 0.658(7) 1 d D U P A 1
H66A H -0.327102 0.841474 0.208231 0.087 Uiso 0.658(7) 1 calc R U P A 1
H66B H -0.217360 0.880422 0.237879 0.087 Uiso 0.658(7) 1 calc R U P A 1
C67 C -0.1859(16) 0.7644(9) 0.2354(7) 0.088(4) Uani 0.658(7) 1 d D U P A 1
H67A H -0.229300 0.759077 0.270086 0.132 Uiso 0.658(7) 1 calc R U P A 1
H67B H -0.203321 0.721686 0.211284 0.132 Uiso 0.658(7) 1 calc R U P A 1
H67C H -0.092907 0.760873 0.241113 0.132 Uiso 0.658(7) 1 calc R U P A 1
C63A C -0.0617(15) 0.9074(19) 0.1502(6) 0.060(3) Uani 0.342(7) 1 d D U P A 2
H63A H -0.009839 0.915326 0.119620 0.073 Uiso 0.342(7) 1 calc R U P A 2
N1A N -0.1883(13) 0.9108(12) 0.1395(6) 0.063(2) Uani 0.342(7) 1 d D U P A 2
C64A C -0.2374(19) 0.9199(13) 0.0847(7) 0.070(3) Uani 0.342(7) 1 d D U P A 2
H64C H -0.166406 0.904719 0.058634 0.084 Uiso 0.342(7) 1 calc R U P A 2
H64D H -0.303468 0.884441 0.079216 0.084 Uiso 0.342(7) 1 calc R U P A 2
C65A C -0.292(3) 0.9994(13) 0.0753(10) 0.074(5) Uani 0.342(7) 1 d D U P A 2
H65D H -0.324708 1.004888 0.038335 0.112 Uiso 0.342(7) 1 calc R U P A 2
H65E H -0.362958 1.014102 0.100795 0.112 Uiso 0.342(7) 1 calc R U P A 2
H65F H -0.226157 1.034341 0.080252 0.112 Uiso 0.342(7) 1 calc R U P A 2
C66A C -0.2748(16) 0.8987(15) 0.1815(7) 0.067(3) Uani 0.342(7) 1 d D U P A 2
H66C H -0.314913 0.951553 0.194085 0.080 Uiso 0.342(7) 1 calc R U P A 2
H66D H -0.344276 0.872339 0.165745 0.080 Uiso 0.342(7) 1 calc R U P A 2
C67A C -0.229(3) 0.8545(19) 0.2274(9) 0.075(5) Uani 0.342(7) 1 d D U P A 2
H67D H -0.300622 0.851470 0.252649 0.112 Uiso 0.342(7) 1 calc R U P A 2
H67E H -0.192325 0.800817 0.216474 0.112 Uiso 0.342(7) 1 calc R U P A 2
H67F H -0.162795 0.880480 0.244975 0.112 Uiso 0.342(7) 1 calc R U P A 2
O10 O 0.5324(14) 1.0852(11) 1.1851(6) 0.069(3) Uani 0.658(7) 1 d D U P A 1
C68 C 0.5353(14) 1.1381(10) 1.2190(7) 0.082(3) Uani 0.658(7) 1 d D U P A 1
H68 H 0.464075 1.150222 1.242861 0.098 Uiso 0.658(7) 1 calc R U P A 1
N2 N 0.6354(12) 1.1788(8) 1.2232(5) 0.091(3) Uani 0.658(7) 1 d D U P A 1
C69 C 0.7204(14) 1.1802(10) 1.1762(7) 0.096(3) Uani 0.658(7) 1 d D U P A 1
H69A H 0.670995 1.178571 1.142428 0.115 Uiso 0.658(7) 1 calc R U P A 1
H69B H 0.762277 1.228863 1.176094 0.115 Uiso 0.658(7) 1 calc R U P A 1
C70 C 0.8137(18) 1.1118(13) 1.1809(10) 0.122(5) Uani 0.658(7) 1 d D U P A 1
H70A H 0.873544 1.109645 1.150210 0.183 Uiso 0.658(7) 1 calc R U P A 1
H70B H 0.861413 1.114224 1.214524 0.183 Uiso 0.658(7) 1 calc R U P A 1
H70C H 0.770622 1.064202 1.181038 0.183 Uiso 0.658(7) 1 calc R U P A 1
C71 C 0.6776(18) 1.2061(10) 1.2730(6) 0.102(3) Uani 0.658(7) 1 d D U P A 1
H71A H 0.636685 1.178207 1.302193 0.122 Uiso 0.658(7) 1 calc R U P A 1
H71B H 0.771591 1.188953 1.275380 0.122 Uiso 0.658(7) 1 calc R U P A 1
C72 C 0.655(2) 1.2880(11) 1.2843(10) 0.123(5) Uani 0.658(7) 1 d D U P A 1
H72A H 0.689371 1.297709 1.319947 0.185 Uiso 0.658(7) 1 calc R U P A 1
H72B H 0.697783 1.317039 1.256895 0.185 Uiso 0.658(7) 1 calc R U P A 1
H72C H 0.562176 1.306237 1.283848 0.185 Uiso 0.658(7) 1 calc R U P A 1
O10A O 0.519(3) 1.096(3) 1.1785(13) 0.076(4) Uani 0.342(7) 1 d D U P A 2
C68A C 0.574(3) 1.128(2) 1.2150(11) 0.083(3) Uani 0.342(7) 1 d D U P A 2
H68A H 0.544302 1.125833 1.251164 0.100 Uiso 0.342(7) 1 calc R U P A 2
N2A N 0.677(2) 1.1645(14) 1.2030(9) 0.094(3) Uani 0.342(7) 1 d D U P A 2
C69A C 0.711(3) 1.1656(17) 1.1453(10) 0.104(4) Uani 0.342(7) 1 d D U P A 2
H69C H 0.631274 1.177291 1.123703 0.125 Uiso 0.342(7) 1 calc R U P A 2
H69D H 0.764798 1.207911 1.138250 0.125 Uiso 0.342(7) 1 calc R U P A 2
C70A C 0.778(4) 1.092(2) 1.1301(14) 0.111(6) Uani 0.342(7) 1 d D U P A 2
H70D H 0.800182 1.092821 1.091662 0.167 Uiso 0.342(7) 1 calc R U P A 2
H70E H 0.857290 1.080532 1.151284 0.167 Uiso 0.342(7) 1 calc R U P A 2
H70F H 0.724038 1.049973 1.136766 0.167 Uiso 0.342(7) 1 calc R U P A 2
C71A C 0.701(3) 1.2315(19) 1.2330(13) 0.099(3) Uani 0.342(7) 1 d D U P A 2
H71C H 0.783633 1.217141 1.251834 0.119 Uiso 0.342(7) 1 calc R U P A 2
H71D H 0.712765 1.274047 1.206914 0.119 Uiso 0.342(7) 1 calc R U P A 2
C72A C 0.610(4) 1.264(3) 1.2717(16) 0.112(6) Uani 0.342(7) 1 d D U P A 2
H72D H 0.640372 1.310075 1.288779 0.168 Uiso 0.342(7) 1 calc R U P A 2
H72E H 0.527120 1.281594 1.254085 0.168 Uiso 0.342(7) 1 calc R U P A 2
H72F H 0.598409 1.224350 1.299272 0.168 Uiso 0.342(7) 1 calc R U P A 2
O11 O 0.6552(15) 0.4919(12) 0.4338(7) 0.106(4) Uani 0.5 1 d D U P B 1
C73 C 0.7684(16) 0.4882(12) 0.4162(6) 0.088(4) Uani 0.5 1 d D U P B 1
H73 H 0.837032 0.488579 0.440996 0.105 Uiso 0.5 1 calc R U P B 1
N3 N 0.7947(14) 0.4838(9) 0.3630(5) 0.086(3) Uani 0.5 1 d D U P B 1
C74 C 0.7311(18) 0.5455(10) 0.3272(7) 0.090(4) Uani 0.5 1 d D U P B 1
H74A H 0.704506 0.594676 0.347890 0.108 Uiso 0.5 1 calc R U P B 1
H74B H 0.791696 0.557417 0.298460 0.108 Uiso 0.5 1 calc R U P B 1
C75 C 0.622(2) 0.5193(17) 0.3038(10) 0.104(6) Uani 0.5 1 d D U P B 1
H75A H 0.579333 0.560703 0.279816 0.156 Uiso 0.5 1 calc R U P B 1
H75B H 0.648694 0.470926 0.283007 0.156 Uiso 0.5 1 calc R U P B 1
H75C H 0.561710 0.508097 0.332320 0.156 Uiso 0.5 1 calc R U P B 1
C76 C 0.8760(19) 0.4200(11) 0.3403(7) 0.090(4) Uani 0.5 1 d D U P B 1
H76A H 0.961976 0.419648 0.356647 0.109 Uiso 0.5 1 calc R U P B 1
H76B H 0.843768 0.370766 0.352357 0.109 Uiso 0.5 1 calc R U P B 1
C77 C 0.894(2) 0.4144(14) 0.2844(7) 0.089(5) Uani 0.5 1 d D U P B 1
H77A H 0.953806 0.366320 0.276009 0.133 Uiso 0.5 1 calc R U P B 1
H77B H 0.811464 0.411831 0.266903 0.133 Uiso 0.5 1 calc R U P B 1
H77C H 0.930470 0.461042 0.271222 0.133 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 1.962(4) . ?
Zn1 O1 2.027(5) . ?
Zn1 O4 2.040(4) 1_554 ?
Zn1 O8 2.043(4) 1_465 ?
Zn1 O6 2.067(4) 1_464 ?
Zn1 Zn2 2.9300(8) 1_554 ?
Zn2 O10A 1.943(9) . ?
Zn2 O10 1.949(6) . ?
Zn2 O3 2.029(4) . ?
Zn2 O5 2.033(4) 1_465 ?
Zn2 O2 2.036(4) 1_556 ?
Zn2 O7 2.037(4) 1_466 ?
O1 C1 1.261(9) . ?
O2 C1 1.261(9) . ?
O3 C32 1.240(7) . ?
O4 C32 1.278(7) . ?
O5 C47 1.241(8) . ?
O6 C47 1.259(8) . ?
O7 C62 1.265(9) . ?
O8 C62 1.254(8) . ?
C1 C2 1.504(8) . ?
C2 C3 1.333(12) . ?
C2 C7 1.414(12) . ?
C3 C4 1.386(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(13) . ?
C5 C8 1.466(9) . ?
C6 C7 1.399(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.160(11) . ?
C9 C10 1.460(9) . ?
C10 C11 1.401(11) . ?
C10 C15 1.416(12) . ?
C11 C12 1.399(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(10) . ?
C13 C16 1.487(8) . ?
C14 C15 1.374(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.373(8) . ?
C16 C18 1.481(8) . ?
C17 C33 1.470(8) . ?
C17 C48 1.500(7) . ?
C18 C23 1.369(10) . ?
C18 C19 1.410(10) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.443(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(10) . ?
C21 C24 1.425(9) . ?
C22 C23 1.394(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.206(10) . ?
C25 C26 1.417(9) . ?
C26 C31 1.384(10) . ?
C26 C27 1.407(10) . ?
C27 C28 1.381(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(9) . ?
C29 C32 1.520(7) . ?
C30 C31 1.380(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C38 1.415(10) . ?
C33 C34 1.420(10) . ?
C34 C35 1.360(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(10) . ?
C36 C39 1.424(9) . ?
C37 C38 1.375(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.236(10) . ?
C40 C41 1.403(10) . ?
C41 C46 1.345(11) . ?
C41 C42 1.386(12) . ?
C42 C43 1.346(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(11) . ?
C44 C47 1.508(8) . ?
C45 C46 1.394(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C53 1.365(10) . ?
C48 C49 1.416(10) . ?
C49 C50 1.365(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.408(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(12) . ?
C51 C54 1.451(9) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.179(11) . ?
C55 C56 1.455(9) . ?
C56 C57 1.343(13) . ?
C56 C61 1.404(14) . ?
C57 C58 1.400(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.345(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(11) . ?
C59 C62 1.495(8) . ?
C60 C61 1.371(10) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O9 C63 1.232(9) . ?
O9 C63A 1.255(11) . ?
C63 N1 1.339(10) . ?
C63 H63 0.9500 . ?
N1 C66 1.403(12) . ?
N1 C64 1.464(11) . ?
C64 C65 1.415(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.420(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C63A N1A 1.348(12) . ?
C63A H63A 0.9500 . ?
N1A C66A 1.410(13) . ?
N1A C64A 1.458(12) . ?
C64A C65A 1.412(12) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A C67A 1.409(13) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
O10 C68 1.238(11) . ?
C68 N2 1.341(11) . ?
C68 H68 0.9500 . ?
N2 C71 1.416(12) . ?
N2 C69 1.465(12) . ?
C69 C70 1.418(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.411(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O10A C68A 1.240(11) . ?
C68A N2A 1.352(12) . ?
C68A H68A 0.9500 . ?
N2A C71A 1.414(13) . ?
N2A C69A 1.471(13) . ?
C69A C70A 1.409(12) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A C72A 1.411(12) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
O11 C73 1.256(11) . ?
C73 N3 1.348(12) . ?
C73 H73 0.9500 . ?
N3 C76 1.402(13) . ?
N3 C74 1.462(13) . ?
C74 C75 1.414(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.399(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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
O9 Zn1 O1 101.7(2) . . ?
O9 Zn1 O4 103.08(19) . 1_554 ?
O1 Zn1 O4 89.64(18) . 1_554 ?
O9 Zn1 O8 97.3(2) . 1_465 ?
O1 Zn1 O8 88.39(19) . 1_465 ?
O4 Zn1 O8 159.54(19) 1_554 1_465 ?
O9 Zn1 O6 98.8(2) . 1_464 ?
O1 Zn1 O6 159.5(2) . 1_464 ?
O4 Zn1 O6 85.24(17) 1_554 1_464 ?
O8 Zn1 O6 89.51(18) 1_465 1_464 ?
O9 Zn1 Zn2 173.61(16) . 1_554 ?
O1 Zn1 Zn2 82.21(15) . 1_554 ?
O4 Zn1 Zn2 81.84(12) 1_554 1_554 ?
O8 Zn1 Zn2 77.71(14) 1_465 1_554 ?
O6 Zn1 Zn2 77.42(13) 1_464 1_554 ?
O10A Zn2 O3 102.0(10) . . ?
O10 Zn2 O3 102.4(5) . . ?
O10 Zn2 O5 105.5(6) . 1_465 ?
O3 Zn2 O5 86.67(17) . 1_465 ?
O10 Zn2 O2 96.6(6) . 1_556 ?
O3 Zn2 O2 89.87(18) . 1_556 ?
O5 Zn2 O2 157.8(2) 1_465 1_556 ?
O10 Zn2 O7 98.8(5) . 1_466 ?
O3 Zn2 O7 158.8(2) . 1_466 ?
O5 Zn2 O7 88.76(19) 1_465 1_466 ?
O2 Zn2 O7 86.57(19) 1_556 1_466 ?
O10 Zn2 Zn1 173.5(6) . 1_556 ?
O3 Zn2 Zn1 77.37(13) . 1_556 ?
O5 Zn2 Zn1 80.94(15) 1_465 1_556 ?
O2 Zn2 Zn1 76.90(15) 1_556 1_556 ?
O7 Zn2 Zn1 81.42(15) 1_466 1_556 ?
C1 O1 Zn1 123.8(4) . . ?
C1 O2 Zn2 129.2(4) . 1_554 ?
C32 O3 Zn2 129.0(4) . . ?
C32 O4 Zn1 120.8(3) . 1_556 ?
C47 O5 Zn2 123.5(4) . 1_645 ?
C47 O6 Zn1 126.8(4) . 1_646 ?
C62 O7 Zn2 123.7(4) . 1_644 ?
C62 O8 Zn1 127.4(4) . 1_645 ?
O2 C1 O1 124.4(6) . . ?
O2 C1 C2 117.5(6) . . ?
O1 C1 C2 118.1(6) . . ?
C3 C2 C7 120.6(7) . . ?
C3 C2 C1 121.4(7) . . ?
C7 C2 C1 117.9(7) . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 C8 117.4(7) . . ?
C4 C5 C8 123.0(7) . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.7(9) . . ?
C6 C7 H7 121.1 . . ?
C2 C7 H7 121.1 . . ?
C9 C8 C5 177.0(9) . . ?
C8 C9 C10 175.4(10) . . ?
C11 C10 C15 119.2(6) . . ?
C11 C10 C9 122.1(7) . . ?
C15 C10 C9 118.7(7) . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 C16 122.7(6) . . ?
C14 C13 C16 118.1(6) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C17 C16 C18 121.5(5) . . ?
C17 C16 C13 122.0(5) . . ?
C18 C16 C13 116.4(5) . . ?
C16 C17 C33 122.5(5) . . ?
C16 C17 C48 121.8(5) . . ?
C33 C17 C48 115.6(5) . . ?
C23 C18 C19 118.6(6) . . ?
C23 C18 C16 121.9(6) . . ?
C19 C18 C16 119.5(6) . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C24 120.8(7) . . ?
C22 C21 C20 118.3(6) . . ?
C24 C21 C20 121.0(7) . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 121.7(6) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C21 177.7(10) . . ?
C24 C25 C26 179.3(10) . . ?
C31 C26 C27 119.0(6) . . ?
C31 C26 C25 121.8(6) . . ?
C27 C26 C25 119.2(7) . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 C32 121.3(5) . . ?
C28 C29 C32 118.9(5) . . ?
C29 C30 C31 120.1(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.9(6) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O3 C32 O4 126.5(5) . . ?
O3 C32 C29 116.8(5) . . ?
O4 C32 C29 116.7(5) . . ?
C38 C33 C34 117.4(6) . . ?
C38 C33 C17 120.7(6) . . ?
C34 C33 C17 122.0(6) . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.7(7) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 C39 120.4(7) . . ?
C37 C36 C39 120.6(7) . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 121.8(6) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
C40 C39 C36 178.6(8) . . ?
C39 C40 C41 174.5(9) . . ?
C46 C41 C42 117.3(6) . . ?
C46 C41 C40 122.1(7) . . ?
C42 C41 C40 120.6(7) . . ?
C43 C42 C41 122.7(8) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 118.2(6) . . ?
C45 C44 C47 120.3(6) . . ?
C43 C44 C47 121.4(6) . . ?
C46 C45 C44 118.6(7) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C41 C46 C45 122.9(7) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
O5 C47 O6 125.8(5) . . ?
O5 C47 C44 116.4(6) . . ?
O6 C47 C44 117.7(6) . . ?
C53 C48 C49 119.2(6) . . ?
C53 C48 C17 121.4(6) . . ?
C49 C48 C17 119.3(6) . . ?
C50 C49 C48 120.1(8) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.2(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 119.6(6) . . ?
C52 C51 C54 120.7(8) . . ?
C50 C51 C54 119.7(8) . . ?
C51 C52 C53 119.5(7) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 121.1(7) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C51 174.8(12) . . ?
C54 C55 C56 178.6(9) . . ?
C57 C56 C61 118.4(7) . . ?
C57 C56 C55 123.0(9) . . ?
C61 C56 C55 118.4(8) . . ?
C56 C57 C58 121.2(8) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 120.6(8) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 119.3(6) . . ?
C58 C59 C62 121.6(7) . . ?
C60 C59 C62 119.1(7) . . ?
C61 C60 C59 119.7(8) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C56 120.7(8) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
O8 C62 O7 125.5(5) . . ?
O8 C62 C59 116.7(6) . . ?
O7 C62 C59 117.7(6) . . ?
C63 O9 Zn1 125.6(6) . . ?
C63A O9 Zn1 109.8(10) . . ?
O9 C63 N1 122.0(9) . . ?
O9 C63 H63 119.0 . . ?
N1 C63 H63 119.0 . . ?
C63 N1 C66 123.6(9) . . ?
C63 N1 C64 117.7(8) . . ?
C66 N1 C64 118.7(9) . . ?
C65 C64 N1 110.8(10) . . ?
C65 C64 H64A 109.5 . . ?
N1 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
N1 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 C66 C67 120.0(12) . . ?
N1 C66 H66A 107.3 . . ?
C67 C66 H66A 107.3 . . ?
N1 C66 H66B 107.3 . . ?
C67 C66 H66B 107.3 . . ?
H66A C66 H66B 106.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O9 C63A N1A 131.2(14) . . ?
O9 C63A H63A 114.4 . . ?
N1A C63A H63A 114.4 . . ?
C63A N1A C66A 119.7(10) . . ?
C63A N1A C64A 121.7(11) . . ?
C66A N1A C64A 118.4(11) . . ?
C65A C64A N1A 110.1(13) . . ?
C65A C64A H64C 109.6 . . ?
N1A C64A H64C 109.6 . . ?
C65A C64A H64D 109.6 . . ?
N1A C64A H64D 109.6 . . ?
H64C C64A H64D 108.2 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C67A C66A N1A 119.5(15) . . ?
C67A C66A H66C 107.5 . . ?
N1A C66A H66C 107.5 . . ?
C67A C66A H66D 107.5 . . ?
N1A C66A H66D 107.5 . . ?
H66C C66A H66D 107.0 . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C68 O10 Zn2 116.2(10) . . ?
O10 C68 N2 122.2(11) . . ?
O10 C68 H68 118.9 . . ?
N2 C68 H68 118.9 . . ?
C68 N2 C71 123.1(11) . . ?
C68 N2 C69 117.5(10) . . ?
C71 N2 C69 118.1(10) . . ?
C70 C69 N2 105.9(12) . . ?
C70 C69 H69A 110.5 . . ?
N2 C69 H69A 110.5 . . ?
C70 C69 H69B 110.5 . . ?
N2 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N2 118.9(14) . . ?
C72 C71 H71A 107.6 . . ?
N2 C71 H71A 107.6 . . ?
C72 C71 H71B 107.6 . . ?
N2 C71 H71B 107.6 . . ?
H71A C71 H71B 107.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68A O10A Zn2 128.7(19) . . ?
O10A C68A N2A 119.5(14) . . ?
O10A C68A H68A 120.2 . . ?
N2A C68A H68A 120.2 . . ?
C68A N2A C71A 120.0(13) . . ?
C68A N2A C69A 114.8(12) . . ?
C71A N2A C69A 115.9(14) . . ?
C70A C69A N2A 110.0(15) . . ?
C70A C69A H69C 109.7 . . ?
N2A C69A H69C 109.7 . . ?
C70A C69A H69D 109.7 . . ?
N2A C69A H69D 109.7 . . ?
H69C C69A H69D 108.2 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72A C71A N2A 119.8(15) . . ?
C72A C71A H71C 107.3 . . ?
N2A C71A H71C 107.4 . . ?
C72A C71A H71D 107.4 . . ?
N2A C71A H71D 107.4 . . ?
H71C C71A H71D 106.9 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.4 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O11 C73 N3 121.5(14) . . ?
O11 C73 H73 119.3 . . ?
N3 C73 H73 119.3 . . ?
C73 N3 C76 122.2(11) . . ?
C73 N3 C74 118.9(11) . . ?
C76 N3 C74 118.8(10) . . ?
C75 C74 N3 109.6(13) . . ?
C75 C74 H74A 109.8 . . ?
N3 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
N3 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N3 120.8(13) . . ?
C77 C76 H76A 107.1 . . ?
N3 C76 H76A 107.1 . . ?
C77 C76 H76B 107.1 . . ?
N3 C76 H76B 107.1 . . ?
H76A C76 H76B 106.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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
Zn2 O2 C1 O1 18.1(9) 1_554 . . . ?
Zn2 O2 C1 C2 -159.5(4) 1_554 . . . ?
Zn1 O1 C1 O2 1.2(9) . . . . ?
Zn1 O1 C1 C2 178.8(4) . . . . ?
O2 C1 C2 C3 8.9(11) . . . . ?
O1 C1 C2 C3 -168.9(8) . . . . ?
O2 C1 C2 C7 -175.6(8) . . . . ?
O1 C1 C2 C7 6.6(10) . . . . ?
C7 C2 C3 C4 3.0(17) . . . . ?
C1 C2 C3 C4 178.4(9) . . . . ?
C2 C3 C4 C5 2.8(17) . . . . ?
C3 C4 C5 C6 -4.6(17) . . . . ?
C3 C4 C5 C8 -176.4(9) . . . . ?
C4 C5 C6 C7 0.6(19) . . . . ?
C8 C5 C6 C7 172.9(11) . . . . ?
C5 C6 C7 C2 5.0(19) . . . . ?
C3 C2 C7 C6 -6.8(17) . . . . ?
C1 C2 C7 C6 177.6(10) . . . . ?
C15 C10 C11 C12 1.0(11) . . . . ?
C9 C10 C11 C12 179.7(7) . . . . ?
C10 C11 C12 C13 -0.5(10) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C11 C12 C13 C16 176.5(6) . . . . ?
C12 C13 C14 C15 1.1(13) . . . . ?
C16 C13 C14 C15 -176.1(8) . . . . ?
C13 C14 C15 C10 -0.6(15) . . . . ?
C11 C10 C15 C14 -0.4(14) . . . . ?
C9 C10 C15 C14 -179.2(9) . . . . ?
C12 C13 C16 C17 -45.1(11) . . . . ?
C14 C13 C16 C17 131.9(8) . . . . ?
C12 C13 C16 C18 138.5(7) . . . . ?
C14 C13 C16 C18 -44.4(10) . . . . ?
C18 C16 C17 C33 -8.8(11) . . . . ?
C13 C16 C17 C33 175.0(7) . . . . ?
C18 C16 C17 C48 169.0(6) . . . . ?
C13 C16 C17 C48 -7.2(11) . . . . ?
C17 C16 C18 C23 -50.2(11) . . . . ?
C13 C16 C18 C23 126.2(7) . . . . ?
C17 C16 C18 C19 130.0(8) . . . . ?
C13 C16 C18 C19 -53.7(10) . . . . ?
C23 C18 C19 C20 -1.0(12) . . . . ?
C16 C18 C19 C20 178.9(8) . . . . ?
C18 C19 C20 C21 1.7(14) . . . . ?
C19 C20 C21 C22 -1.0(13) . . . . ?
C19 C20 C21 C24 178.4(9) . . . . ?
C24 C21 C22 C23 -179.9(7) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C19 C18 C23 C22 -0.5(11) . . . . ?
C16 C18 C23 C22 179.6(6) . . . . ?
C21 C22 C23 C18 1.3(11) . . . . ?
C31 C26 C27 C28 0.4(13) . . . . ?
C25 C26 C27 C28 -177.9(8) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C27 C28 C29 C30 -0.8(12) . . . . ?
C27 C28 C29 C32 -178.8(7) . . . . ?
C28 C29 C30 C31 2.7(10) . . . . ?
C32 C29 C30 C31 -179.3(6) . . . . ?
C29 C30 C31 C26 -3.1(11) . . . . ?
C27 C26 C31 C30 1.5(12) . . . . ?
C25 C26 C31 C30 179.8(7) . . . . ?
Zn2 O3 C32 O4 3.2(8) . . . . ?
Zn2 O3 C32 C29 -177.8(3) . . . . ?
Zn1 O4 C32 O3 17.9(8) 1_556 . . . ?
Zn1 O4 C32 C29 -161.1(4) 1_556 . . . ?
C30 C29 C32 O3 169.2(6) . . . . ?
C28 C29 C32 O3 -12.9(8) . . . . ?
C30 C29 C32 O4 -11.7(8) . . . . ?
C28 C29 C32 O4 166.2(6) . . . . ?
C16 C17 C33 C38 125.3(8) . . . . ?
C48 C17 C33 C38 -52.6(9) . . . . ?
C16 C17 C33 C34 -54.4(10) . . . . ?
C48 C17 C33 C34 127.7(7) . . . . ?
C38 C33 C34 C35 -1.5(10) . . . . ?
C17 C33 C34 C35 178.2(6) . . . . ?
C33 C34 C35 C36 -0.8(11) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
C34 C35 C36 C39 179.6(7) . . . . ?
C35 C36 C37 C38 0.7(10) . . . . ?
C39 C36 C37 C38 -177.7(7) . . . . ?
C36 C37 C38 C33 -3.0(11) . . . . ?
C34 C33 C38 C37 3.4(10) . . . . ?
C17 C33 C38 C37 -176.3(6) . . . . ?
C46 C41 C42 C43 4.8(14) . . . . ?
C40 C41 C42 C43 -174.0(9) . . . . ?
C41 C42 C43 C44 -2.6(15) . . . . ?
C42 C43 C44 C45 -2.0(12) . . . . ?
C42 C43 C44 C47 -179.9(8) . . . . ?
C43 C44 C45 C46 4.0(11) . . . . ?
C47 C44 C45 C46 -178.0(6) . . . . ?
C42 C41 C46 C45 -2.6(12) . . . . ?
C40 C41 C46 C45 176.2(8) . . . . ?
C44 C45 C46 C41 -1.8(12) . . . . ?
Zn2 O5 C47 O6 17.4(8) 1_645 . . . ?
Zn2 O5 C47 C44 -159.4(4) 1_645 . . . ?
Zn1 O6 C47 O5 6.9(8) 1_646 . . . ?
Zn1 O6 C47 C44 -176.3(4) 1_646 . . . ?
C45 C44 C47 O5 172.4(6) . . . . ?
C43 C44 C47 O5 -9.8(9) . . . . ?
C45 C44 C47 O6 -4.7(9) . . . . ?
C43 C44 C47 O6 173.2(6) . . . . ?
C16 C17 C48 C53 -50.7(10) . . . . ?
C33 C17 C48 C53 127.2(7) . . . . ?
C16 C17 C48 C49 129.9(8) . . . . ?
C33 C17 C48 C49 -52.2(9) . . . . ?
C53 C48 C49 C50 5.1(11) . . . . ?
C17 C48 C49 C50 -175.5(6) . . . . ?
C48 C49 C50 C51 -2.8(12) . . . . ?
C49 C50 C51 C52 -0.6(11) . . . . ?
C49 C50 C51 C54 179.2(7) . . . . ?
C50 C51 C52 C53 1.6(10) . . . . ?
C54 C51 C52 C53 -178.1(6) . . . . ?
C49 C48 C53 C52 -4.1(10) . . . . ?
C17 C48 C53 C52 176.6(6) . . . . ?
C51 C52 C53 C48 0.8(10) . . . . ?
C61 C56 C57 C58 -2.2(15) . . . . ?
C55 C56 C57 C58 -177.9(9) . . . . ?
C56 C57 C58 C59 1.3(15) . . . . ?
C57 C58 C59 C60 -0.6(12) . . . . ?
C57 C58 C59 C62 176.7(8) . . . . ?
C58 C59 C60 C61 1.0(11) . . . . ?
C62 C59 C60 C61 -176.4(7) . . . . ?
C59 C60 C61 C56 -1.9(12) . . . . ?
C57 C56 C61 C60 2.5(13) . . . . ?
C55 C56 C61 C60 178.4(8) . . . . ?
Zn1 O8 C62 O7 18.2(9) 1_645 . . . ?
Zn1 O8 C62 C59 -162.1(4) 1_645 . . . ?
Zn2 O7 C62 O8 3.2(9) 1_644 . . . ?
Zn2 O7 C62 C59 -176.6(4) 1_644 . . . ?
C58 C59 C62 O8 -2.2(10) . . . . ?
C60 C59 C62 O8 175.1(6) . . . . ?
C58 C59 C62 O7 177.6(7) . . . . ?
C60 C59 C62 O7 -5.1(9) . . . . ?
Zn1 O9 C63 N1 -170.3(9) . . . . ?
O9 C63 N1 C66 -7(2) . . . . ?
O9 C63 N1 C64 176.1(12) . . . . ?
C63 N1 C64 C65 122.4(14) . . . . ?
C66 N1 C64 C65 -54.3(16) . . . . ?
C63 N1 C66 C67 -75.6(19) . . . . ?
C64 N1 C66 C67 100.9(17) . . . . ?
Zn1 O9 C63A N1A -154(3) . . . . ?
O9 C63A N1A C66A -1(5) . . . . ?
O9 C63A N1A C64A -176(3) . . . . ?
C63A N1A C64A C65A -102(3) . . . . ?
C66A N1A C64A C65A 84(3) . . . . ?
C63A N1A C66A C67A -24(4) . . . . ?
C64A N1A C66A C67A 150(2) . . . . ?
Zn2 O10 C68 N2 -178.4(15) . . . . ?
O10 C68 N2 C71 -146(2) . . . . ?
O10 C68 N2 C69 21(3) . . . . ?
C68 N2 C69 C70 -87(2) . . . . ?
C71 N2 C69 C70 80(2) . . . . ?
C68 N2 C71 C72 -108(2) . . . . ?
C69 N2 C71 C72 85(2) . . . . ?
Zn2 O10A C68A N2A 177(3) . . . . ?
O10A C68A N2A C71A 148(4) . . . . ?
O10A C68A N2A C69A 2(5) . . . . ?
C68A N2A C69A C70A -79(4) . . . . ?
C71A N2A C69A C70A 135(3) . . . . ?
C68A N2A C71A C72A -6(5) . . . . ?
C69A N2A C71A C72A 139(4) . . . . ?
O11 C73 N3 C76 -121(2) . . . . ?
O11 C73 N3 C74 56(3) . . . . ?
C73 N3 C74 C75 -97(2) . . . . ?
C76 N3 C74 C75 80(2) . . . . ?
C73 N3 C76 C77 175.5(19) . . . . ?
C74 N3 C76 C77 -1(3) . . . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.132



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.2220
0.00 0.00 -1.00 0.0670
0.00 -1.00 0.00 0.0540
0.00 1.00 0.00 0.1310
-1.00 1.00 -1.00 0.1000
1.00 1.00 0.00 0.1590
0.00 1.00 -3.00 0.0520
0.00 -1.00 4.00 0.2030
1.00 2.00 2.00 0.2300
-3.00 -2.00 0.00 0.1840
-4.00 -3.00 4.00 0.2140
-3.00 4.00 3.00 0.1610

# SQUEEZE RESULTS (Version =  10421)
# 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 -0.035 0.000 0.500 630 263 ' '
2 -0.109 0.500 0.000 687 163 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
SQUEEZE identified two distinct void spaces in the P1 cell and removed a total
of 426 electrons from the P1 cell. The electron count is consistent with either
approximately 16 ethanol molecules per unit cell or approximately eight DEF
molecules per unit cell. The most likely solution is a combination of ethanol
and DEF molecules in the void spaces.
;
