# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_FW022501
_database_code_depnum_ccdc_archive 'CCDC 1481622'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H36 F4 N2 O8 Zn2'
_chemical_formula_weight         1167.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2250 1.6670 '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'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.967(5)
_cell_length_b                   15.480(5)
_cell_length_c                   20.893(5)
_cell_angle_alpha                89.948(5)
_cell_angle_beta                 83.096(5)
_cell_angle_gamma                89.209(5)
_cell_volume                     4484(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37110
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37110
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12121
_reflns_number_gt                10465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2014.1'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.016 -0.015 0.495 2176 116 ' '
_platon_squeeze_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12121
_refine_ls_number_parameters     568
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.3447
_refine_ls_wR_factor_gt          0.3234
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.006

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7917(11) 0.2391(10) 0.5268(6) 0.0502(8) Uani 0.50 1 d P A 1
C2A C 0.8565(9) 0.1694(7) 0.5328(5) 0.0502(8) Uani 0.50 1 d P A 1
H2AA H 0.9004 0.1520 0.4967 0.060 Uiso 0.50 1 calc PR A 1
C3A C 0.8565(9) 0.1267(8) 0.5903(5) 0.0502(8) Uani 0.50 1 d P A 1
H3AA H 0.9042 0.0833 0.5943 0.060 Uiso 0.50 1 calc PR A 1
C4A C 0.7886(11) 0.1450(10) 0.6430(6) 0.0502(8) Uani 0.50 1 d P A 1
C5A C 0.7198(9) 0.2100(7) 0.6395(5) 0.0502(8) Uani 0.50 1 d P A 1
H5AA H 0.6728 0.2231 0.6750 0.060 Uiso 0.50 1 calc PR A 1
C6A C 0.7225(9) 0.2563(8) 0.5801(5) 0.0502(8) Uani 0.50 1 d P A 1
H6AA H 0.6757 0.3005 0.5765 0.060 Uiso 0.50 1 calc PR A 1
C1B C 0.7824(6) 0.2339(7) 0.5319(4) 0.0502(8) Uani 0.50 1 d PG A 2
C2B C 0.8675(6) 0.2239(6) 0.5582(4) 0.0502(8) Uani 0.50 1 d PG A 2
H2BA H 0.9253 0.2474 0.5370 0.060 Uiso 0.50 1 calc PR A 2
C3B C 0.8691(6) 0.1798(6) 0.6153(4) 0.0502(8) Uani 0.50 1 d PG A 2
H3BA H 0.9279 0.1729 0.6334 0.060 Uiso 0.50 1 calc PR A 2
C4B C 0.7854(6) 0.1457(8) 0.6460(4) 0.0502(8) Uani 0.50 1 d PG A 2
C5B C 0.7003(6) 0.1557(6) 0.6198(4) 0.0502(8) Uani 0.50 1 d PG A 2
H5BA H 0.6425 0.1322 0.6410 0.060 Uiso 0.50 1 calc PR A 2
C6B C 0.6987(7) 0.1998(6) 0.5627(4) 0.0502(8) Uani 0.50 1 d PG A 2
H6BA H 0.6399 0.2067 0.5445 0.060 Uiso 0.50 1 calc PR A 2
C7A C 0.7910(5) 0.0889(5) 0.7046(3) 0.0415(7) Uani 0.50 1 d PG A 1
C8A C 0.8489(5) 0.0172(5) 0.7062(3) 0.0415(7) Uani 0.50 1 d PG A 1
H8AA H 0.8879 -0.0015 0.6683 0.050 Uiso 0.50 1 calc PR A 1
C9A C 0.8507(5) -0.0277(5) 0.7626(3) 0.0415(7) Uani 0.50 1 d PG A 1
H9AA H 0.8909 -0.0775 0.7637 0.050 Uiso 0.50 1 calc PR A 1
C10A C 0.7945(6) -0.0008(5) 0.8173(3) 0.0415(7) Uani 0.50 1 d PG A 1
C11A C 0.7366(6) 0.0710(5) 0.8157(3) 0.0415(7) Uani 0.50 1 d PG A 1
C12A C 0.7348(6) 0.1158(5) 0.7593(3) 0.0415(7) Uani 0.50 1 d PG A 1
H12A H 0.6945 0.1657 0.7582 0.050 Uiso 0.50 1 calc PR A 1
C7B C 0.7864(5) 0.1019(5) 0.7093(4) 0.0415(7) Uani 0.50 1 d PG A 2
C8B C 0.8731(5) 0.0629(5) 0.7230(3) 0.0415(7) Uani 0.50 1 d PG A 2
H8BA H 0.9300 0.0684 0.6935 0.050 Uiso 0.50 1 calc PR A 2
C9B C 0.8757(5) 0.0157(5) 0.7804(3) 0.0415(7) Uani 0.50 1 d PG A 2
H9BA H 0.9344 -0.0106 0.7896 0.050 Uiso 0.50 1 calc PR A 2
C10B C 0.7915(5) 0.0076(5) 0.8241(4) 0.0415(7) Uani 0.50 1 d PG A 2
C11B C 0.7048(6) 0.0466(6) 0.8104(4) 0.0415(7) Uani 0.50 1 d PG A 2
C12B C 0.7022(5) 0.0937(5) 0.7530(4) 0.0415(7) Uani 0.50 1 d PG A 2
H12B H 0.6435 0.1201 0.7438 0.050 Uiso 0.50 1 calc PR A 2
C13A C 0.7997(6) 0.2293(5) 0.4061(3) 0.0454(8) Uani 0.50 1 d PG A 1
C14A C 0.8694(6) 0.2403(4) 0.3542(3) 0.0454(8) Uani 0.50 1 d PG A 1
H14A H 0.9185 0.2817 0.3563 0.054 Uiso 0.50 1 calc PR A 1
C15A C 0.8679(6) 0.1911(4) 0.2994(3) 0.0454(8) Uani 0.50 1 d PG A 1
H15A H 0.9159 0.1987 0.2636 0.054 Uiso 0.50 1 calc PR A 1
C16A C 0.7967(6) 0.1309(5) 0.2964(3) 0.0454(8) Uani 0.50 1 d PG A 1
C17A C 0.7269(6) 0.1199(5) 0.3483(3) 0.0454(8) Uani 0.50 1 d PG A 1
H17A H 0.6779 0.0785 0.3462 0.054 Uiso 0.50 1 calc PR A 1
C18A C 0.7285(6) 0.1692(4) 0.4031(3) 0.0454(8) Uani 0.50 1 d PG A 1
H18A H 0.6804 0.1616 0.4388 0.054 Uiso 0.50 1 calc PR A 1
C13B C 0.7730(6) 0.2304(4) 0.4094(3) 0.0454(8) Uani 0.50 1 d PG A 2
C14B C 0.8297(6) 0.1545(4) 0.4022(3) 0.0454(8) Uani 0.50 1 d PG A 2
H14B H 0.8678 0.1377 0.4349 0.054 Uiso 0.50 1 calc PR A 2
C15B C 0.8300(6) 0.1036(4) 0.3466(3) 0.0454(8) Uani 0.50 1 d PG A 2
H15B H 0.8683 0.0523 0.3417 0.054 Uiso 0.50 1 calc PR A 2
C16B C 0.7737(6) 0.1285(4) 0.2981(3) 0.0454(8) Uani 0.50 1 d PG A 2
C17B C 0.7170(6) 0.2043(4) 0.3053(3) 0.0454(8) Uani 0.50 1 d PG A 2
H17B H 0.6789 0.2211 0.2726 0.054 Uiso 0.50 1 calc PR A 2
C18B C 0.7167(6) 0.2553(4) 0.3610(3) 0.0454(8) Uani 0.50 1 d PG A 2
H18B H 0.6783 0.3066 0.3658 0.054 Uiso 0.50 1 calc PR A 2
C19 C 0.7886(5) 0.0779(3) 0.2359(2) 0.0456(15) Uani 1 1 d . . .
C20 C 0.8739(5) 0.0507(4) 0.2005(3) 0.0451(15) Uani 1 1 d . A .
H20A H 0.9341 0.0641 0.2147 0.054 Uiso 1 1 calc R . .
C21 C 0.8709(4) 0.0043(4) 0.1451(3) 0.0389(13) Uani 1 1 d . . .
H21A H 0.9301 -0.0120 0.1206 0.047 Uiso 1 1 calc R A .
C22 C 0.7860(4) -0.0200(3) 0.1233(2) 0.0312(12) Uani 1 1 d . A .
C23 C 0.7021(4) 0.0083(4) 0.1591(2) 0.0364(13) Uani 1 1 d . . .
C24 C 0.7014(5) 0.0576(4) 0.2151(3) 0.0488(16) Uani 1 1 d . A .
H24A H 0.6423 0.0766 0.2385 0.059 Uiso 1 1 calc R . .
C25A C 0.7906(5) 0.4235(5) 0.4022(3) 0.0427(7) Uani 0.50 1 d PG A 1
C26A C 0.8567(5) 0.4876(4) 0.3870(3) 0.0427(7) Uani 0.50 1 d PG A 1
H26A H 0.9012 0.5017 0.4163 0.051 Uiso 0.50 1 calc PR A 1
C27A C 0.8585(5) 0.5312(5) 0.3296(3) 0.0427(7) Uani 0.50 1 d PG A 1
H27A H 0.9042 0.5754 0.3191 0.051 Uiso 0.50 1 calc PR A 1
C28A C 0.7942(5) 0.5107(5) 0.2873(3) 0.0427(7) Uani 0.50 1 d PG A 1
C29A C 0.7281(5) 0.4467(5) 0.3024(3) 0.0427(7) Uani 0.50 1 d PG A 1
H29A H 0.6836 0.4325 0.2731 0.051 Uiso 0.50 1 calc PR A 1
C30A C 0.7263(5) 0.4031(5) 0.3598(3) 0.0427(7) Uani 0.50 1 d PG A 1
H30A H 0.6806 0.3588 0.3703 0.051 Uiso 0.50 1 calc PR A 1
C25B C 0.7960(6) 0.4193(4) 0.4041(3) 0.0427(7) Uani 0.50 1 d PG A 2
C26B C 0.8466(6) 0.3843(4) 0.3468(3) 0.0427(7) Uani 0.50 1 d PG A 2
H26B H 0.8803 0.3308 0.3481 0.051 Uiso 0.50 1 calc PR A 2
C27B C 0.8467(6) 0.4293(4) 0.2876(3) 0.0427(7) Uani 0.50 1 d PG A 2
H27B H 0.8805 0.4059 0.2492 0.051 Uiso 0.50 1 calc PR A 2
C28B C 0.7963(6) 0.5093(4) 0.2857(3) 0.0427(7) Uani 0.50 1 d PG A 2
C29B C 0.7457(6) 0.5443(4) 0.3430(3) 0.0427(7) Uani 0.50 1 d PG A 2
H29B H 0.7120 0.5979 0.3418 0.051 Uiso 0.50 1 calc PR A 2
C30B C 0.7456(6) 0.4993(4) 0.4022(3) 0.0427(7) Uani 0.50 1 d PG A 2
H30B H 0.7117 0.5227 0.4406 0.051 Uiso 0.50 1 calc PR A 2
C31 C 0.7977(4) 0.5576(3) 0.2240(2) 0.0405(12) Uani 1 1 d . . .
C32 C 0.8859(5) 0.5775(5) 0.1878(3) 0.0606(18) Uani 1 1 d . A .
H32A H 0.9448 0.5597 0.2024 0.073 Uiso 1 1 calc R . .
C33 C 0.8868(4) 0.6229(4) 0.1313(3) 0.0553(18) Uani 1 1 d . . .
C34 C 0.8011(3) 0.6489(3) 0.1072(2) 0.0329(11) Uani 1 1 d . A .
C35 C 0.7178(4) 0.6254(4) 0.1414(3) 0.0546(17) Uani 1 1 d . . .
H35A H 0.6589 0.6404 0.1254 0.065 Uiso 1 1 calc R A .
C36 C 0.7138(4) 0.5804(5) 0.1989(3) 0.0606(18) Uani 1 1 d . A .
H36A H 0.6531 0.5652 0.2213 0.073 Uiso 1 1 calc R . .
C37A C 0.8121(5) 0.4291(5) 0.5218(3) 0.0457(7) Uani 0.50 1 d PG A 1
C38A C 0.7466(6) 0.4946(5) 0.5362(3) 0.0457(7) Uani 0.50 1 d PG A 1
H38A H 0.6993 0.5068 0.5082 0.055 Uiso 0.50 1 calc PR A 1
C39A C 0.7493(5) 0.5427(5) 0.5907(3) 0.0457(7) Uani 0.50 1 d PG A 1
H39A H 0.7037 0.5883 0.6007 0.055 Uiso 0.50 1 calc PR A 1
C40A C 0.8173(6) 0.5252(5) 0.6308(3) 0.0457(7) Uani 0.50 1 d PG A 1
C41A C 0.8827(6) 0.4596(5) 0.6165(3) 0.0457(7) Uani 0.50 1 d PG A 1
H41A H 0.9300 0.4474 0.6444 0.055 Uiso 0.50 1 calc PR A 1
C42A C 0.8801(6) 0.4116(5) 0.5620(3) 0.0457(7) Uani 0.50 1 d PG A 1
H42A H 0.9256 0.3659 0.5520 0.055 Uiso 0.50 1 calc PR A 1
C37B C 0.7984(5) 0.4212(5) 0.5241(3) 0.0457(7) Uani 0.50 1 d PG A 2
C38B C 0.7293(6) 0.4124(5) 0.5809(3) 0.0457(7) Uani 0.50 1 d PG A 2
H38B H 0.6784 0.3722 0.5812 0.055 Uiso 0.50 1 calc PR A 2
C39B C 0.7375(6) 0.4647(5) 0.6371(3) 0.0457(7) Uani 0.50 1 d PG A 2
H39B H 0.6920 0.4589 0.6744 0.055 Uiso 0.50 1 calc PR A 2
C40B C 0.8147(6) 0.5258(5) 0.6366(3) 0.0457(7) Uani 0.50 1 d PG A 2
C41B C 0.8838(6) 0.5346(5) 0.5798(3) 0.0457(7) Uani 0.50 1 d PG A 2
H41B H 0.9347 0.5748 0.5794 0.055 Uiso 0.50 1 calc PR A 2
C42B C 0.8757(5) 0.4823(5) 0.5236(3) 0.0457(7) Uani 0.50 1 d PG A 2
H42B H 0.9211 0.4881 0.4862 0.055 Uiso 0.50 1 calc PR A 2
C43 C 0.8169(4) 0.5753(4) 0.6923(3) 0.0425(13) Uani 1 1 d . . .
C44 C 0.7327(4) 0.6005(5) 0.7309(3) 0.063(2) Uani 1 1 d . A .
H44A H 0.6719 0.5840 0.7191 0.076 Uiso 1 1 calc R . .
C45 C 0.7365(4) 0.6490(5) 0.7859(3) 0.060(2) Uani 1 1 d . . .
H45A H 0.6778 0.6663 0.8105 0.073 Uiso 1 1 calc R A .
C46 C 0.8222(3) 0.6733(3) 0.8064(2) 0.0272(11) Uani 1 1 d . A .
C47 C 0.9064(4) 0.6445(4) 0.7707(3) 0.0423(14) Uani 1 1 d . . .
C48 C 0.9047(4) 0.5968(4) 0.7152(3) 0.0505(16) Uani 1 1 d . A .
H48A H 0.9639 0.5781 0.6918 0.061 Uiso 1 1 calc R . .
C49 C 0.7916(5) 0.2864(3) 0.4668(2) 0.0461(15) Uani 1 1 d . . .
C50 C 0.7962(4) 0.3724(3) 0.4637(2) 0.0403(13) Uani 1 1 d . A .
C51 C 0.7972(4) -0.0513(3) 0.8812(2) 0.0281(11) Uani 1 1 d . . .
C52 C 0.7894(3) -0.0713(3) 0.0623(2) 0.0236(10) Uani 1 1 d . . .
C53 C 0.8012(4) 0.7067(3) 0.0489(2) 0.0330(12) Uani 1 1 d . . .
C54 C 0.8201(4) 0.7257(3) 0.8664(2) 0.0277(11) Uani 1 1 d . . .
C55 C 1.1103(3) 0.7909(3) 0.9126(2) 0.0336(12) Uani 1 1 d . . .
H55A H 1.0831 0.7639 0.8783 0.040 Uiso 1 1 calc R . .
C56 C 1.2097(3) 0.7838(3) 0.9142(2) 0.0334(12) Uani 1 1 d . . .
H56A H 1.2486 0.7497 0.8832 0.040 Uiso 1 1 calc R . .
C57 C 1.2509(3) 0.8278(3) 0.9622(2) 0.0250(11) Uani 1 1 d . . .
C58 C 1.1886(3) 0.8739(3) 1.0070(2) 0.0309(12) Uani 1 1 d . . .
H58A H 1.2131 0.9035 1.0412 0.037 Uiso 1 1 calc R . .
C59 C 1.0910(3) 0.8765(3) 1.0018(2) 0.0299(11) Uani 1 1 d . . .
H59A H 1.0497 0.9104 1.0316 0.036 Uiso 1 1 calc R . .
C60 C 1.5096(4) 0.7549(4) 0.9442(3) 0.0450(15) Uani 1 1 d . . .
H60A H 1.5474 0.7074 0.9263 0.054 Uiso 1 1 calc R . .
C61 C 1.4130(4) 0.7566(4) 0.9406(3) 0.0513(16) Uani 1 1 d . . .
H61A H 1.3845 0.7097 0.9209 0.062 Uiso 1 1 calc R . .
C62 C 1.3561(3) 0.8246(3) 0.9650(2) 0.0251(11) Uani 1 1 d . . .
C63 C 1.3999(4) 0.8892(4) 0.9962(3) 0.0396(14) Uani 1 1 d . . .
H63A H 1.3633 0.9372 1.0144 0.048 Uiso 1 1 calc R . .
C64 C 1.4984(3) 0.8829(3) 1.0007(2) 0.0345(12) Uani 1 1 d . . .
H64A H 1.5274 0.9254 1.0246 0.041 Uiso 1 1 calc R . .
F2 F 0.6153(3) -0.0062(3) 0.13965(19) 0.0721(13) Uani 1 1 d . A .
F3A F 0.9750(14) 0.6538(8) 0.1049(8) 0.069(3) Uani 0.50 1 d PU A 1
F3B F 0.9697(14) 0.6228(8) 0.0932(8) 0.069(3) Uani 0.50 1 d PU A 2
F4 F 0.9926(3) 0.6596(3) 0.7881(2) 0.0786(14) Uani 1 1 d . A .
N1 N 1.0528(3) 0.8332(2) 0.95639(18) 0.0223(9) Uani 1 1 d . A .
N2 N 1.5529(3) 0.8199(2) 0.97278(18) 0.0232(9) Uani 1 1 d . . .
O1 O 0.8787(3) -0.0756(3) 0.89249(18) 0.0442(10) Uani 1 1 d . . .
O2 O 0.7196(3) -0.0704(3) 0.91147(18) 0.0447(10) Uani 1 1 d . . .
O3 O 0.8689(3) -0.0840(3) 0.03133(17) 0.0384(9) Uani 1 1 d . . .
O4 O 0.7100(3) -0.0987(3) 0.04735(17) 0.0415(10) Uani 1 1 d . . .
O5 O 0.8810(3) 0.7364(2) 0.02385(18) 0.0411(9) Uani 1 1 d . . .
O6 O 0.7218(3) 0.7217(2) 0.03062(18) 0.0430(10) Uani 1 1 d . . .
O7 O 0.8983(3) 0.7450(3) 0.88614(18) 0.0456(10) Uani 1 1 d . A .
O8 O 0.7392(3) 0.7495(3) 0.89322(18) 0.0426(10) Uani 1 1 d . . .
Zn1 Zn 0.90769(3) 0.83162(3) 0.95736(2) 0.0188(3) Uani 1 1 d . . .
Zn2 Zn 0.69778(3) 0.82237(3) 0.97173(2) 0.0181(3) Uani 1 1 d . . .
F1A F 0.6223(10) 0.0390(9) 0.8472(5) 0.0792(17) Uani 0.35 1 d PU A 1
F1B F 0.6781(5) 0.0953(4) 0.8664(3) 0.0792(17) Uani 0.65 1 d PU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.407(19) . ?
C1A C2A 1.414(19) . ?
C1A C49 1.450(13) . ?
C2A C3A 1.371(14) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.390(19) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.39(2) . ?
C4A C7A 1.556(14) . ?
C5A C6A 1.429(14) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C6B 1.375(6) . ?
C1B C2B 1.375(6) . ?
C1B C49 1.577(9) . ?
C2B C3B 1.375(6) . ?
C2B H2BA 0.9501 . ?
C3B C4B 1.375(6) . ?
C3B H3BA 0.9501 . ?
C4B C5B 1.375(6) . ?
C4B C7B 1.487(11) . ?
C5B C6B 1.375(6) . ?
C5B H5BA 0.9501 . ?
C6B H6BA 0.9501 . ?
C7A C12A 1.368(5) . ?
C7A C8A 1.368(5) . ?
C8A C9A 1.368(5) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.368(5) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.368(5) . ?
C10A C51 1.551(8) . ?
C11A C12A 1.368(5) . ?
C11A F1A 1.731(17) . ?
C12A H12A 0.9500 . ?
C7B C8B 1.406(5) . ?
C7B C12B 1.406(5) . ?
C8B C9B 1.406(5) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.407(5) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.406(5) . ?
C10B C51 1.510(9) . ?
C11B F1B 1.403(11) . ?
C11B C12B 1.406(5) . ?
C12B H12B 0.9500 . ?
C13A C18A 1.379(5) . ?
C13A C14A 1.379(5) . ?
C13A C49 1.539(8) . ?
C14A C15A 1.379(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.379(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.379(5) . ?
C16A C19 1.524(8) . ?
C17A C18A 1.379(5) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C13B C14B 1.405(5) . ?
C13B C18B 1.405(5) . ?
C13B C49 1.530(8) . ?
C14B C15B 1.405(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.405(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.405(5) . ?
C16B C19 1.510(8) . ?
C17B C18B 1.405(5) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19 C24 1.381(9) . ?
C19 C20 1.384(9) . ?
C20 C21 1.368(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(8) . ?
C22 C52 1.498(7) . ?
C23 F2 1.346(6) . ?
C23 C24 1.396(8) . ?
C24 H24A 0.9500 . ?
C25A C30A 1.375(5) . ?
C25A C26A 1.375(5) . ?
C25A C50 1.519(8) . ?
C26A C27A 1.375(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.374(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.374(5) . ?
C28A C31 1.503(8) . ?
C29A C30A 1.374(5) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C25B C30B 1.419(5) . ?
C25B C26B 1.419(5) . ?
C25B C50 1.441(8) . ?
C26B C27B 1.419(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.419(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.419(5) . ?
C28B C31 1.488(8) . ?
C29B C30B 1.419(5) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31 C36 1.382(8) . ?
C31 C32 1.403(8) . ?
C32 C33 1.372(8) . ?
C32 H32A 0.9500 . ?
C33 F3B 1.323(19) . ?
C33 F3A 1.380(19) . ?
C33 C34 1.406(7) . ?
C34 C35 1.345(8) . ?
C34 C53 1.512(7) . ?
C35 C36 1.384(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37A C42A 1.365(5) . ?
C37A C38A 1.365(5) . ?
C37A C50 1.537(8) . ?
C38A C39A 1.365(5) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.365(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.365(5) . ?
C40A C43 1.500(8) . ?
C41A C42A 1.365(5) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C37B C38B 1.444(5) . ?
C37B C42B 1.444(5) . ?
C37B C50 1.475(8) . ?
C38B C39B 1.444(5) . ?
C38B H38B 0.9501 . ?
C39B C40B 1.444(5) . ?
C39B H39B 0.9501 . ?
C40B C43 1.398(9) . ?
C40B C41B 1.444(5) . ?
C41B C42B 1.444(5) . ?
C41B H41B 0.9501 . ?
C42B H42B 0.9501 . ?
C43 C44 1.395(8) . ?
C43 C48 1.413(8) . ?
C44 C45 1.380(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.376(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.383(8) . ?
C46 C54 1.490(6) . ?
C47 F4 1.322(7) . ?
C47 C48 1.378(8) . ?
C48 H48A 0.9500 . ?
C49 C50 1.335(9) . ?
C51 O2 1.226(6) . ?
C51 O1 1.244(6) . ?
C52 O3 1.229(6) . ?
C52 O4 1.267(6) . ?
C53 O6 1.234(6) . ?
C53 O5 1.266(6) . ?
C54 O8 1.250(6) . ?
C54 O7 1.255(6) . ?
C55 N1 1.312(6) . ?
C55 C56 1.395(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.397(7) . ?
C56 H56A 0.9500 . ?
C57 C58 1.390(7) . ?
C57 C62 1.478(8) . ?
C58 C59 1.381(7) . ?
C58 H58A 0.9500 . ?
C59 N1 1.328(6) . ?
C59 H59A 0.9500 . ?
C60 N2 1.356(7) . ?
C60 C61 1.359(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.372(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.383(7) . ?
C63 C64 1.391(7) . ?
C63 H63A 0.9500 . ?
C64 N2 1.321(6) . ?
C64 H64A 0.9500 . ?
N1 Zn1 2.026(4) . ?
N2 Zn2 2.022(4) 1_655 ?
O1 Zn1 2.043(3) 1_545 ?
O2 Zn2 2.087(3) 1_545 ?
O3 Zn1 2.042(3) 1_544 ?
O4 Zn2 2.023(3) 1_544 ?
O5 Zn1 2.032(3) 1_554 ?
O6 Zn2 2.034(3) 1_554 ?
O7 Zn1 2.021(3) . ?
O8 Zn2 2.014(3) . ?
Zn1 O5 2.032(3) 1_556 ?
Zn1 O3 2.042(3) 1_566 ?
Zn1 O1 2.043(3) 1_565 ?
Zn1 Zn2 2.9165(13) . ?
Zn2 N2 2.022(4) 1_455 ?
Zn2 O4 2.023(3) 1_566 ?
Zn2 O6 2.034(3) 1_556 ?
Zn2 O2 2.087(3) 1_565 ?

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
C6A C1A C2A 116.8(10) . . ?
C6A C1A C49 121.4(12) . . ?
C2A C1A C49 121.6(11) . . ?
C3A C2A C1A 120.5(11) . . ?
C3A C2A H2AA 119.7 . . ?
C1A C2A H2AA 119.7 . . ?
C2A C3A C4A 121.9(12) . . ?
C2A C3A H3AA 119.1 . . ?
C4A C3A H3AA 119.1 . . ?
C3A C4A C5A 120.5(11) . . ?
C3A C4A C7A 117.8(12) . . ?
C5A C4A C7A 121.7(11) . . ?
C4A C5A C6A 117.2(11) . . ?
C4A C5A H5AA 121.4 . . ?
C6A C5A H5AA 121.4 . . ?
C1A C6A C5A 122.7(11) . . ?
C1A C6A H6AA 118.6 . . ?
C5A C6A H6AA 118.6 . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C49 125.7(5) . . ?
C2B C1B C49 114.3(5) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 120.1(5) . . ?
C3B C4B C7B 119.9(5) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B H6BA 120.0 . . ?
C5B C6B H6BA 120.0 . . ?
C12A C7A C8A 120.0 . . ?
C12A C7A C4A 117.3(7) . . ?
C8A C7A C4A 122.6(7) . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C51 120.0(4) . . ?
C9A C10A C51 119.9(4) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A F1A 105.8(6) . . ?
C12A C11A F1A 111.6(6) . . ?
C7A C12A C11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C4B 118.0(5) . . ?
C12B C7B C4B 121.8(5) . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C10B C9B H9BA 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B C51 122.7(5) . . ?
C9B C10B C51 117.1(5) . . ?
F1B C11B C12B 113.8(5) . . ?
F1B C11B C10B 101.6(5) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C18A C13A C14A 120.0 . . ?
C18A C13A C49 116.7(4) . . ?
C14A C13A C49 123.1(4) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C19 122.2(4) . . ?
C17A C16A C19 117.7(4) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B C49 114.1(4) . . ?
C18B C13B C49 125.2(4) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B C19 116.8(4) . . ?
C17B C16B C19 122.6(4) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C24 C19 C20 119.8(5) . . ?
C24 C19 C16B 111.0(6) . . ?
C20 C19 C16B 129.2(6) . . ?
C24 C19 C16A 123.1(6) . . ?
C20 C19 C16A 117.1(6) . . ?
C16B C19 C16A 12.2(4) . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 123.0(6) . . ?
C20 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C52 124.3(4) . . ?
C21 C22 C52 119.4(5) . . ?
F2 C23 C22 121.2(4) . . ?
F2 C23 C24 115.8(5) . . ?
C22 C23 C24 122.9(5) . . ?
C19 C24 C23 118.5(6) . . ?
C19 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C30A C25A C26A 120.0 . . ?
C30A C25A C50 121.6(4) . . ?
C26A C25A C50 118.2(4) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C31 119.7(4) . . ?
C29A C28A C31 120.3(4) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C30B C25B C26B 120.0 . . ?
C30B C25B C50 120.8(5) . . ?
C26B C25B C50 119.2(5) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B C31 120.2(4) . . ?
C29B C28B C31 119.7(4) . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C25B C30B C29B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C36 C31 C32 117.9(5) . . ?
C36 C31 C28B 121.8(5) . . ?
C32 C31 C28B 120.2(5) . . ?
C36 C31 C28A 120.7(5) . . ?
C32 C31 C28A 121.3(5) . . ?
C28B C31 C28A 1.7(5) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
F3B C33 C32 116.1(9) . . ?
F3B C33 F3A 23.3(10) . . ?
C32 C33 F3A 116.3(9) . . ?
F3B C33 C34 120.2(9) . . ?
C32 C33 C34 121.8(5) . . ?
F3A C33 C34 121.1(9) . . ?
C35 C34 C33 116.9(5) . . ?
C35 C34 C53 120.7(4) . . ?
C33 C34 C53 122.2(5) . . ?
C34 C35 C36 123.0(5) . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C42A C37A C38A 120.0 . . ?
C42A C37A C50 123.6(4) . . ?
C38A C37A C50 116.0(4) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A C43 120.1(4) . . ?
C39A C40A C43 119.8(4) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B C50 124.7(5) . . ?
C42B C37B C50 115.3(5) . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C43 C40B C39B 116.8(5) . . ?
C43 C40B C41B 123.2(5) . . ?
C39B C40B C41B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C44 C43 C40B 121.8(6) . . ?
C44 C43 C48 116.3(5) . . ?
C40B C43 C48 121.7(5) . . ?
C44 C43 C40A 123.3(5) . . ?
C40B C43 C40A 2.6(5) . . ?
C48 C43 C40A 120.3(5) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C46 C45 C44 122.5(5) . . ?
C46 C45 H45A 118.8 . . ?
C44 C45 H45A 118.8 . . ?
C45 C46 C47 117.3(5) . . ?
C45 C46 C54 119.1(4) . . ?
C47 C46 C54 123.5(4) . . ?
F4 C47 C48 116.2(5) . . ?
F4 C47 C46 122.4(5) . . ?
C48 C47 C46 121.4(5) . . ?
C47 C48 C43 121.5(5) . . ?
C47 C48 H48A 119.3 . . ?
C43 C48 H48A 119.3 . . ?
C50 C49 C1A 122.7(8) . . ?
C50 C49 C13B 122.8(5) . . ?
C1A C49 C13B 114.1(8) . . ?
C50 C49 C13A 122.3(5) . . ?
C1A C49 C13A 114.6(8) . . ?
C13B C49 C13A 13.9(4) . . ?
C50 C49 C1B 123.7(6) . . ?
C1A C49 C1B 4.8(8) . . ?
C13B C49 C1B 112.3(6) . . ?
C13A C49 C1B 113.9(6) . . ?
C49 C50 C25B 122.6(5) . . ?
C49 C50 C37B 118.5(5) . . ?
C25B C50 C37B 118.9(5) . . ?
C49 C50 C25A 123.6(5) . . ?
C25B C50 C25A 3.0(5) . . ?
C37B C50 C25A 117.8(6) . . ?
C49 C50 C37A 123.0(5) . . ?
C25B C50 C37A 114.1(5) . . ?
C37B C50 C37A 8.3(5) . . ?
C25A C50 C37A 113.4(5) . . ?
O2 C51 O1 126.9(4) . . ?
O2 C51 C10B 115.7(5) . . ?
O1 C51 C10B 117.4(5) . . ?
O2 C51 C10A 117.4(5) . . ?
O1 C51 C10A 115.3(5) . . ?
C10B C51 C10A 7.0(5) . . ?
O3 C52 O4 125.5(4) . . ?
O3 C52 C22 117.5(4) . . ?
O4 C52 C22 117.0(4) . . ?
O6 C53 O5 125.9(5) . . ?
O6 C53 C34 116.1(5) . . ?
O5 C53 C34 118.0(4) . . ?
O8 C54 O7 123.8(4) . . ?
O8 C54 C46 117.2(4) . . ?
O7 C54 C46 118.9(4) . . ?
N1 C55 C56 122.8(4) . . ?
N1 C55 H55A 118.6 . . ?
C56 C55 H55A 118.6 . . ?
C55 C56 C57 118.9(4) . . ?
C55 C56 H56A 120.6 . . ?
C57 C56 H56A 120.6 . . ?
C58 C57 C56 117.0(4) . . ?
C58 C57 C62 121.8(5) . . ?
C56 C57 C62 121.1(5) . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58A 120.1 . . ?
C57 C58 H58A 120.1 . . ?
N1 C59 C58 122.2(4) . . ?
N1 C59 H59A 118.9 . . ?
C58 C59 H59A 118.9 . . ?
N2 C60 C61 121.2(5) . . ?
N2 C60 H60A 119.4 . . ?
C61 C60 H60A 119.4 . . ?
C60 C61 C62 121.2(5) . . ?
C60 C61 H61A 119.4 . . ?
C62 C61 H61A 119.4 . . ?
C61 C62 C63 117.4(5) . . ?
C61 C62 C57 122.3(5) . . ?
C63 C62 C57 120.2(5) . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
N2 C64 C63 122.2(4) . . ?
N2 C64 H64A 118.9 . . ?
C63 C64 H64A 118.9 . . ?
C55 N1 C59 119.0(4) . . ?
C55 N1 Zn1 121.4(3) . . ?
C59 N1 Zn1 119.5(3) . . ?
C64 N2 C60 118.5(4) . . ?
C64 N2 Zn2 120.2(3) . 1_655 ?
C60 N2 Zn2 121.2(3) . 1_655 ?
C51 O1 Zn1 126.0(3) . 1_545 ?
C51 O2 Zn2 124.7(3) . 1_545 ?
C52 O3 Zn1 129.3(3) . 1_544 ?
C52 O4 Zn2 124.1(3) . 1_544 ?
C53 O5 Zn1 129.4(3) . 1_554 ?
C53 O6 Zn2 122.7(3) . 1_554 ?
C54 O7 Zn1 123.1(3) . . ?
C54 O8 Zn2 132.8(3) . . ?
O7 Zn1 N1 99.40(15) . . ?
O7 Zn1 O5 89.83(17) . 1_556 ?
N1 Zn1 O5 97.27(15) . 1_556 ?
O7 Zn1 O3 161.03(16) . 1_566 ?
N1 Zn1 O3 99.51(15) . 1_566 ?
O5 Zn1 O3 86.29(16) 1_556 1_566 ?
O7 Zn1 O1 86.63(18) . 1_565 ?
N1 Zn1 O1 104.66(15) . 1_565 ?
O5 Zn1 O1 158.07(16) 1_556 1_565 ?
O3 Zn1 O1 90.07(16) 1_566 1_565 ?
O7 Zn1 Zn2 83.16(11) . . ?
N1 Zn1 Zn2 174.29(11) . . ?
O5 Zn1 Zn2 77.57(10) 1_556 . ?
O3 Zn1 Zn2 77.88(10) 1_566 . ?
O1 Zn1 Zn2 80.52(11) 1_565 . ?
O8 Zn2 N2 100.34(15) . 1_455 ?
O8 Zn2 O4 158.56(16) . 1_566 ?
N2 Zn2 O4 100.92(15) 1_455 1_566 ?
O8 Zn2 O6 90.90(17) . 1_556 ?
N2 Zn2 O6 101.89(16) 1_455 1_556 ?
O4 Zn2 O6 87.38(17) 1_566 1_556 ?
O8 Zn2 O2 86.88(17) . 1_565 ?
N2 Zn2 O2 96.11(15) 1_455 1_565 ?
O4 Zn2 O2 88.19(17) 1_566 1_565 ?
O6 Zn2 O2 161.96(16) 1_556 1_565 ?
O8 Zn2 Zn1 76.37(11) . . ?
N2 Zn2 Zn1 174.47(11) 1_455 . ?
O4 Zn2 Zn1 82.22(10) 1_566 . ?
O6 Zn2 Zn1 82.72(11) 1_556 . ?
O2 Zn2 Zn1 79.36(10) 1_565 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_fw021104_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1484863'
_audit_update_record             
;
2016-06-12 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H38 F4 N2 O8 Zn2'
_chemical_formula_weight         1193.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0211 0.0125
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Zn Zn 0.2282 1.6718
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   16.3170(6)
_cell_length_b                   16.8197(7)
_cell_length_c                   20.0452(8)
_cell_angle_alpha                89.982(2)
_cell_angle_beta                 85.952(2)
_cell_angle_gamma                85.919(2)
_cell_volume                     5473.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.811
_cell_measurement_theta_max      30.739

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.724
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            61400
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         30.760
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26224
_reflns_number_gt                18326
_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       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except the minor
 components of the disordered which were left isotropic. Hydrogen
 atoms were placed geometrically constrained and refined using a
 riding model. 
 Once the modelling of the framework was complete attempts were made
 to locate the solvent molecules. However, no meaningful molecules could
 be found in the difference map and so SQUEEZE was used. SQUEEZE reported
 Solvent Accessible Volume of 3157.0 Ang3 and Electrons Found in S.A.V.
 to be 521.7. 
;
_vrf_PLAT934_fw021104_a_sq       
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         21 Check 
RESPONSE: The reflections had not ideal shape with some streaking, so the
 intensities where not extracted as well as spheric spot. It was decided
 to left these reflection in the refinement.
;
_vrf_PLAT242_fw021104_a_sq       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check 
RESPONSE: N2 is bound to Zn2 and so has little freedom to move, while the
 neighbouring carbon atom can oscillate around the Zn-N bond.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²+2.9558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26224
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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 0.41546(2) 0.84177(2) -0.03533(2) 0.02868(9) Uani 1 1 d . . . . .
Zn2 Zn 0.23398(2) 0.84827(2) -0.02804(2) 0.02988(9) Uani 1 1 d . . . . .
F1 F 0.4679(3) 0.6362(4) 0.0944(3) 0.175(3) Uani 0.75 1 d . . P A 1
F1' F 0.1737(9) 0.6795(9) 0.1263(7) 0.134(5) Uiso 0.25 1 d . . P B 2
C1 C 0.3270(2) 0.38571(18) 0.46641(14) 0.0537(8) Uani 1 1 d . . . . .
C2 C 0.3232(3) 0.30623(19) 0.46923(14) 0.0588(9) Uani 1 1 d . . . . .
C3 C 0.2680(4) 0.4657(4) 0.2972(3) 0.0742(19) Uani 0.65 1 d . . P C 1
H3A H 0.2290 0.4577 0.2667 0.089 Uiso 0.65 1 calc R U P C 1
C4 C 0.2684(4) 0.4210(3) 0.3559(2) 0.0636(15) Uani 0.65 1 d . . P C 1
H4A H 0.2294 0.3837 0.3639 0.076 Uiso 0.65 1 calc R U P C 1
C5 C 0.3254(2) 0.43126(18) 0.40227(14) 0.0535(8) Uani 1 1 d . . . . .
C6 C 0.3826(3) 0.4866(3) 0.3869(2) 0.0524(12) Uani 0.65 1 d . . P C 1
H6A H 0.4222 0.4948 0.4168 0.063 Uiso 0.65 1 calc R U P C 1
C7 C 0.3826(3) 0.5299(3) 0.3284(2) 0.0535(12) Uani 0.65 1 d . . P C 1
H7A H 0.4230 0.5656 0.3192 0.064 Uiso 0.65 1 calc R U P C 1
C8 C 0.3245(2) 0.5213(2) 0.28390(17) 0.0590(9) Uani 1 1 d . . . . .
C3' C 0.2819(10) 0.5514(10) 0.3440(8) 0.105(5) Uiso 0.35 1 d . . P C 2
H3'A H 0.2566 0.6027 0.3455 0.126 Uiso 0.35 1 calc R U P C 2
C4' C 0.2781(11) 0.5015(10) 0.4028(9) 0.110(5) Uiso 0.35 1 d . . P C 2
H4'A H 0.2440 0.5172 0.4403 0.132 Uiso 0.35 1 calc R U P C 2
C6' C 0.3709(8) 0.4062(7) 0.3468(6) 0.072(3) Uiso 0.35 1 d . . P C 2
H6'A H 0.4029 0.3582 0.3466 0.087 Uiso 0.35 1 calc R U P C 2
C7' C 0.3695(8) 0.4544(8) 0.2877(7) 0.082(3) Uiso 0.35 1 d . . P C 2
H7'A H 0.4025 0.4370 0.2500 0.099 Uiso 0.35 1 calc R U P C 2
C9 C 0.3243(2) 0.5711(2) 0.22248(18) 0.0633(9) Uani 1 1 d . . . . .
C10 C 0.3955(3) 0.5833(3) 0.1854(2) 0.0801(13) Uani 1 1 d . . . . .
H10A H 0.4450 0.5581 0.1971 0.096 Uiso 1 1 calc R U . . .
C11 C 0.3947(3) 0.6332(3) 0.1303(2) 0.0741(11) Uani 1 1 d . . . . .
H11A H 0.4443 0.6407 0.1061 0.089 Uiso 0.25 1 calc R U P A 2
C12 C 0.3231(2) 0.6725(2) 0.10957(16) 0.0533(8) Uani 1 1 d . . . . .
C13 C 0.2540(3) 0.6528(5) 0.1446(3) 0.148(3) Uani 1 1 d . . . . .
H13A H 0.2037 0.6732 0.1303 0.177 Uiso 0.75 1 calc R U P B 1
C14 C 0.2526(3) 0.6048(5) 0.1999(3) 0.149(3) Uani 1 1 d . . . . .
H14A H 0.2024 0.5949 0.2223 0.179 Uiso 1 1 calc R U . . .
C15 C 0.3229(2) 0.73105(18) 0.05358(14) 0.0464(7) Uani 1 1 d . . . . .
O1 O 0.39102(15) 0.75305(14) 0.03112(12) 0.0604(6) Uani 1 1 d . . . . .
O2 O 0.25516(15) 0.75545(16) 0.03458(13) 0.0692(7) Uani 1 1 d . . . . .
C16 C 0.2765(4) 0.5499(3) 0.5933(3) 0.0715(16) Uani 0.7 1 d . . P D 1
H16A H 0.2372 0.5925 0.5996 0.086 Uiso 0.7 1 calc R U P D 1
C17 C 0.2764(4) 0.5015(3) 0.5375(2) 0.0678(15) Uani 0.7 1 d . . P D 1
H17A H 0.2383 0.5137 0.5060 0.081 Uiso 0.7 1 calc R U P D 1
C18 C 0.3306(2) 0.43618(18) 0.52741(14) 0.0539(8) Uani 1 1 d . . . . .
C19 C 0.3915(4) 0.4240(3) 0.5727(2) 0.0617(13) Uani 0.7 1 d . . P D 1
H19A H 0.4319 0.3823 0.5658 0.074 Uiso 0.7 1 calc R U P D 1
C20 C 0.3922(3) 0.4730(3) 0.6275(2) 0.0603(13) Uani 0.7 1 d . . P D 1
H20A H 0.4332 0.4635 0.6571 0.072 Uiso 0.7 1 calc R U P D 1
C21 C 0.3343(2) 0.5356(2) 0.63986(15) 0.0555(8) Uani 1 1 d . . . . .
C16' C 0.3900(9) 0.5319(9) 0.5882(7) 0.074(4) Uiso 0.3 1 d . . P D 2
H16B H 0.4333 0.5649 0.5887 0.088 Uiso 0.3 1 calc R U P D 2
C17' C 0.3875(9) 0.4831(8) 0.5352(7) 0.069(3) Uiso 0.3 1 d . . P D 2
H17B H 0.4302 0.4837 0.5019 0.082 Uiso 0.3 1 calc R U P D 2
C19' C 0.2683(8) 0.4345(8) 0.5800(7) 0.068(3) Uiso 0.3 1 d . . P D 2
H19B H 0.2260 0.4006 0.5775 0.081 Uiso 0.3 1 calc R U P D 2
C20' C 0.2704(9) 0.4847(8) 0.6367(7) 0.072(3) Uiso 0.3 1 d . . P D 2
H20B H 0.2296 0.4838 0.6715 0.086 Uiso 0.3 1 calc R U P D 2
C22 C 0.3351(2) 0.5885(2) 0.69914(16) 0.0543(8) Uani 1 1 d . . . . .
C23 C 0.2635(2) 0.6231(3) 0.7297(2) 0.0782(13) Uani 1 1 d . . . . .
H23A H 0.2133 0.6123 0.7137 0.094 Uiso 1 1 calc R U . . .
C24 C 0.2645(2) 0.6738(3) 0.78394(19) 0.0709(11) Uani 1 1 d . . . . .
H24A H 0.2147 0.6964 0.8032 0.085 Uiso 1 1 calc R U . . .
C25 C 0.33625(19) 0.69191(19) 0.81044(15) 0.0467(7) Uani 1 1 d . . . . .
F2 F 0.48286(16) 0.6696(2) 0.79986(16) 0.1256(13) Uani 1 1 d . . . . .
C26 C 0.4079(2) 0.6567(2) 0.77847(17) 0.0578(9) Uani 1 1 d . . . . .
C27 C 0.4082(2) 0.6061(2) 0.72497(18) 0.0637(9) Uani 1 1 d . . . . .
H27A H 0.4580 0.5834 0.7058 0.076 Uiso 1 1 calc R U . . .
C28 C 0.33416(18) 0.74853(17) 0.86908(13) 0.0399(6) Uani 1 1 d . . . . .
O3 O 0.40121(13) 0.76544(14) 0.88909(11) 0.0533(6) Uani 1 1 d . . . . .
O4 O 0.26501(14) 0.77450(15) 0.89269(11) 0.0583(6) Uani 1 1 d . . . . .
C29 C 0.3827(4) 0.1530(3) 0.5979(2) 0.0775(18) Uani 0.7 1 d . . P E 1
H29A H 0.4243 0.1130 0.6026 0.093 Uiso 0.7 1 calc R U P E 1
C30 C 0.3821(4) 0.1966(3) 0.5406(2) 0.0776(19) Uani 0.7 1 d . . P E 1
H30A H 0.4217 0.1844 0.5058 0.093 Uiso 0.7 1 calc R U P E 1
C31 C 0.3222(3) 0.26014(18) 0.53350(14) 0.0568(9) Uani 1 1 d . . . . .
C32 C 0.2669(4) 0.2760(3) 0.5853(2) 0.0683(15) Uani 0.7 1 d . . P E 1
H32A H 0.2279 0.3187 0.5823 0.082 Uiso 0.7 1 calc R U P E 1
C33 C 0.2658(4) 0.2316(4) 0.6428(3) 0.0707(16) Uani 0.7 1 d . . P E 1
H33A H 0.2266 0.2452 0.6776 0.085 Uiso 0.7 1 calc R U P E 1
C34 C 0.3213(2) 0.1675(2) 0.64999(15) 0.0579(8) Uani 1 1 d . . . . .
C29' C 0.3817(10) 0.2109(10) 0.6297(8) 0.082(4) Uiso 0.3 1 d . . P E 2
H29B H 0.4261 0.2120 0.6562 0.098 Uiso 0.3 1 calc R U P E 2
C30' C 0.3838(10) 0.2545(10) 0.5725(8) 0.083(4) Uiso 0.3 1 d . . P E 2
H30B H 0.4305 0.2812 0.5605 0.100 Uiso 0.3 1 calc R U P E 2
C32' C 0.2491(9) 0.2180(8) 0.5561(7) 0.072(3) Uiso 0.3 1 d . . P E 2
H32B H 0.2039 0.2187 0.5303 0.086 Uiso 0.3 1 calc R U P E 2
C33' C 0.2487(9) 0.1777(9) 0.6157(7) 0.075(4) Uiso 0.3 1 d . . P E 2
H33B H 0.2005 0.1571 0.6335 0.090 Uiso 0.3 1 calc R U P E 2
C35 C 0.3210(2) 0.1169(2) 0.71097(16) 0.0585(9) Uani 1 1 d . . . . .
C36 C 0.3879(3) 0.0702(4) 0.7266(3) 0.120(2) Uani 1 1 d . . . . .
H36A H 0.4358 0.0702 0.6986 0.144 Uiso 1 1 calc R U . . .
F3 F 0.1844(2) 0.0699(3) 0.85134(18) 0.172(2) Uani 1 1 d . . . . .
C37 C 0.3873(3) 0.0225(4) 0.7831(2) 0.106(2) Uani 1 1 d . . . . .
H37A H 0.4357 -0.0066 0.7925 0.127 Uiso 1 1 calc R U . . .
C38 C 0.32026(19) 0.01641(19) 0.82467(14) 0.0464(7) Uani 1 1 d . . . . .
C39 C 0.2540(3) 0.0672(3) 0.81063(18) 0.0744(12) Uani 1 1 d . . . . .
C40 C 0.2531(3) 0.1169(3) 0.75578(19) 0.0805(13) Uani 1 1 d . . . . .
H40A H 0.2065 0.1503 0.7491 0.097 Uiso 1 1 calc R U . . .
C41 C 0.32110(19) -0.04161(16) 0.88213(13) 0.0409(6) Uani 1 1 d . . . . .
O5 O 0.38960(14) -0.06757(14) 0.89867(11) 0.0571(6) Uani 1 1 d . . . . .
O6 O 0.25404(15) -0.05916(15) 0.90828(12) 0.0615(6) Uani 1 1 d . . . . .
C42 C 0.2653(4) 0.1516(3) 0.3496(2) 0.0715(15) Uani 0.75 1 d . . P F 1
H42A H 0.2244 0.1158 0.3497 0.086 Uiso 0.75 1 calc R U P F 1
C43 C 0.2690(4) 0.1998(3) 0.4048(2) 0.0712(15) Uani 0.75 1 d . . P F 1
H43A H 0.2325 0.1929 0.4417 0.085 Uiso 0.75 1 calc R U P F 1
C44 C 0.3216(3) 0.25512(18) 0.40788(14) 0.0607(10) Uani 1 1 d . . . . .
C45 C 0.3835(4) 0.2594(3) 0.3528(2) 0.0620(13) Uani 0.75 1 d . . P F 1
H45A H 0.4242 0.2952 0.3544 0.074 Uiso 0.75 1 calc R U P F 1
C46 C 0.3817(3) 0.2099(3) 0.2980(2) 0.0611(12) Uani 0.75 1 d . . P F 1
H46A H 0.4212 0.2123 0.2624 0.073 Uiso 0.75 1 calc R U P F 1
C47 C 0.3186(2) 0.1548(2) 0.29614(15) 0.0590(9) Uani 1 1 d . . . . .
C42' C 0.2463(8) 0.2174(8) 0.3107(6) 0.051(3) Uiso 0.25 1 d . . P F 2
H42B H 0.2020 0.2216 0.2839 0.061 Uiso 0.25 1 calc R U P F 2
C43' C 0.2495(8) 0.2663(8) 0.3641(7) 0.053(3) Uiso 0.25 1 d . . P F 2
H43B H 0.2079 0.3062 0.3738 0.064 Uiso 0.25 1 calc R U P F 2
C45' C 0.3636(9) 0.1892(8) 0.3991(7) 0.058(3) Uiso 0.25 1 d . . P F 2
H45B H 0.3964 0.1721 0.4331 0.069 Uiso 0.25 1 calc R U P F 2
C46' C 0.3654(10) 0.1388(9) 0.3419(7) 0.064(4) Uiso 0.25 1 d . . P F 2
H46B H 0.4016 0.0935 0.3386 0.077 Uiso 0.25 1 calc R U P F 2
C48 C 0.3175(2) 0.1006(2) 0.23763(15) 0.0551(8) Uani 1 1 d . . . . .
C49 C 0.2435(2) 0.0769(2) 0.21682(17) 0.0638(10) Uani 1 1 d . . . . .
H49A H 0.1939 0.0954 0.2392 0.077 Uiso 1 1 calc R U . . .
C50 C 0.2438(2) 0.0256(2) 0.16252(16) 0.0569(9) Uani 1 1 d . . . . .
H50A H 0.1938 0.0102 0.1491 0.068 Uiso 0.05 1 calc R U P G 2
C51 C 0.31650(18) -0.00372(18) 0.12739(13) 0.0418(6) Uani 1 1 d . . . . .
F4 F 0.16999(13) 0.00515(18) 0.14525(13) 0.0875(9) Uani 0.95 1 d . . P H 1
F4' F 0.470(3) -0.003(3) 0.117(2) 0.084(13) Uiso 0.05 1 d . . P I 2
C52 C 0.3890(2) 0.02184(19) 0.14840(15) 0.0491(7) Uani 1 1 d . . . . .
H52A H 0.4386 0.0042 0.1256 0.059 Uiso 0.95 1 calc R U P I 1
C53 C 0.3902(2) 0.0726(2) 0.20195(16) 0.0576(8) Uani 1 1 d . . . . .
H53A H 0.4403 0.0886 0.2146 0.069 Uiso 1 1 calc R U . . .
C54 C 0.31849(17) -0.05846(16) 0.06770(12) 0.0368(6) Uani 1 1 d . . . . .
O7 O 0.38816(13) -0.07999(13) 0.04138(10) 0.0502(5) Uani 1 1 d . . . . .
O8 O 0.25158(13) -0.07854(16) 0.04870(11) 0.0594(6) Uani 1 1 d . . . . .
N1 N 0.53916(12) 0.83526(13) -0.03677(11) 0.0356(5) Uani 1 1 d . . . . .
N2 N 1.10975(13) 0.85327(15) -0.02325(12) 0.0401(5) Uani 1 1 d . . . . .
C55 C 0.58530(18) 0.7845(2) -0.07831(18) 0.0555(8) Uani 1 1 d . . . . .
H55A H 0.5585 0.7522 -0.1061 0.067 Uiso 1 1 calc R U . . .
C56 C 0.6705(2) 0.7778(2) -0.0818(2) 0.0661(10) Uani 1 1 d . . . . .
H56A H 0.6999 0.7420 -0.1114 0.079 Uiso 1 1 calc R U . . .
C57 C 0.71176(17) 0.82587(19) -0.04013(18) 0.0508(7) Uani 1 1 d . . . . .
C58 C 0.66377(17) 0.87936(19) 0.00210(16) 0.0476(7) Uani 1 1 d . . . . .
H58A H 0.6887 0.9129 0.0301 0.057 Uiso 1 1 calc R U . . .
C59 C 0.57925(17) 0.88215(18) 0.00203(14) 0.0429(6) Uani 1 1 d . . . . .
H59A H 0.5483 0.9184 0.0303 0.051 Uiso 1 1 calc R U . . .
C60 C 0.80246(19) 0.8202(2) -0.0446(2) 0.0650(10) Uani 1 1 d . . . . .
H60A H 0.8300 0.7811 -0.0722 0.078 Uiso 1 1 calc R U . . .
C61 C 0.84622(18) 0.8665(2) -0.0125(2) 0.0623(9) Uani 1 1 d . . . . .
H61A H 0.8187 0.9056 0.0152 0.075 Uiso 1 1 calc R U . . .
C62 C 1.0685(2) 0.8146(4) -0.0642(3) 0.112(2) Uani 1 1 d . . . . .
H62A H 1.0984 0.7822 -0.0963 0.135 Uiso 1 1 calc R U . . .
C63 C 0.9851(2) 0.8179(4) -0.0637(3) 0.118(2) Uani 1 1 d . . . . .
H63A H 0.9604 0.7900 -0.0959 0.141 Uiso 1 1 calc R U . . .
C64 C 0.93742(18) 0.8609(2) -0.01706(18) 0.0560(8) Uani 1 1 d . . . . .
C65 C 0.9793(2) 0.9017(4) 0.0253(3) 0.119(2) Uani 1 1 d . . . . .
H65A H 0.9508 0.9350 0.0574 0.143 Uiso 1 1 calc R U . . .
C66 C 1.0648(2) 0.8945(3) 0.0215(2) 0.0986(18) Uani 1 1 d . . . . .
H66A H 1.0913 0.9212 0.0533 0.118 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.012(2) . ?
Zn1 O3 2.0226(19) 1_554 ?
Zn1 O7 2.0287(19) 1_565 ?
Zn1 O1 2.042(2) . ?
Zn1 O5 2.059(2) 1_564 ?
Zn1 Zn2 2.9488(4) . ?
Zn2 N2 2.018(2) 1_455 ?
Zn2 O8 2.020(2) 1_565 ?
Zn2 O2 2.029(2) . ?
Zn2 O4 2.029(2) 1_554 ?
Zn2 O6 2.043(2) 1_564 ?
F1 C11 1.354(6) . ?
F1' C13 1.427(15) . ?
C1 C2 1.344(4) . ?
C1 C18 1.496(4) . ?
C1 C5 1.497(4) . ?
C2 C31 1.503(4) . ?
C2 C44 1.503(4) . ?
C3 C8 1.372(6) . ?
C3 C4 1.397(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9300 . ?
C5 C6' 1.344(12) . ?
C5 C4' 1.365(17) . ?
C5 C6 1.383(6) . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.361(6) . ?
C7 H7A 0.9300 . ?
C8 C7' 1.304(13) . ?
C8 C3' 1.422(17) . ?
C8 C9 1.489(4) . ?
C3' C4' 1.45(2) . ?
C3' H3'A 0.9300 . ?
C4' H4'A 0.9300 . ?
C6' C7' 1.436(16) . ?
C6' H6'A 0.9300 . ?
C7' H7'A 0.9300 . ?
C9 C10 1.362(5) . ?
C9 C14 1.370(6) . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.349(6) . ?
C12 C15 1.492(4) . ?
C13 C14 1.371(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O2 1.237(4) . ?
C15 O1 1.250(4) . ?
C16 C21 1.382(6) . ?
C16 C17 1.384(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.366(6) . ?
C17 H17A 0.9300 . ?
C18 C17' 1.279(14) . ?
C18 C19 1.398(6) . ?
C18 C19' 1.414(14) . ?
C19 C20 1.374(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(6) . ?
C20 H20A 0.9300 . ?
C21 C16' 1.326(15) . ?
C21 C20' 1.401(14) . ?
C21 C22 1.486(4) . ?
C16' C17' 1.347(18) . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C19' C20' 1.419(18) . ?
C19' H19B 0.9300 . ?
C20' H20B 0.9300 . ?
C22 C23 1.372(5) . ?
C22 C27 1.385(5) . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(4) . ?
C25 C28 1.510(4) . ?
F2 C26 1.356(4) . ?
C26 C27 1.369(4) . ?
C27 H27A 0.9300 . ?
C28 O4 1.242(3) . ?
C28 O3 1.243(3) . ?
O3 Zn1 2.0226(19) 1_556 ?
O4 Zn2 2.030(2) 1_556 ?
C29 C30 1.363(6) . ?
C29 C34 1.405(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.409(7) . ?
C30 H30A 0.9300 . ?
C31 C30' 1.314(16) . ?
C31 C32 1.341(6) . ?
C31 C32' 1.474(14) . ?
C32 C33 1.373(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.371(6) . ?
C33 H33A 0.9300 . ?
C34 C29' 1.309(16) . ?
C34 C33' 1.410(15) . ?
C34 C35 1.489(4) . ?
C29' C30' 1.36(2) . ?
C29' H29B 0.9300 . ?
C30' H30B 0.9300 . ?
C32' C33' 1.374(19) . ?
C32' H32B 0.9300 . ?
C33' H33B 0.9300 . ?
C35 C36 1.354(6) . ?
C35 C40 1.376(5) . ?
C36 C37 1.387(5) . ?
C36 H36A 0.9300 . ?
F3 C39 1.350(4) . ?
C37 C38 1.337(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.374(5) . ?
C38 C41 1.510(4) . ?
C39 C40 1.381(5) . ?
C40 H40A 0.9300 . ?
C41 O6 1.234(4) . ?
C41 O5 1.238(4) . ?
O5 Zn1 2.059(2) 1_546 ?
O6 Zn2 2.043(2) 1_546 ?
C42 C47 1.336(6) . ?
C42 C43 1.379(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.313(6) . ?
C43 H43A 0.9300 . ?
C44 C45' 1.268(14) . ?
C44 C45 1.448(6) . ?
C44 C43' 1.518(14) . ?
C45 C46 1.383(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.436(6) . ?
C46 H46A 0.9300 . ?
C47 C46' 1.252(15) . ?
C47 C48 1.488(4) . ?
C47 C42' 1.536(13) . ?
C42' C43' 1.355(18) . ?
C42' H42B 0.9300 . ?
C43' H43B 0.9300 . ?
C45' C46' 1.42(2) . ?
C45' H45B 0.9300 . ?
C46' H46B 0.9300 . ?
C48 C49 1.389(5) . ?
C48 C53 1.394(5) . ?
C49 C50 1.389(4) . ?
C49 H49A 0.9300 . ?
C50 F4 1.344(4) . ?
C50 C51 1.394(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.381(4) . ?
C51 C54 1.507(3) . ?
F4' C52 1.46(5) . ?
C52 C53 1.374(4) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 O7 1.249(3) . ?
C54 O8 1.250(3) . ?
O7 Zn1 2.0287(19) 1_545 ?
O8 Zn2 2.019(2) 1_545 ?
N1 C59 1.342(3) . ?
N1 C55 1.345(4) . ?
N2 C66 1.288(4) . ?
N2 C62 1.300(4) . ?
N2 Zn2 2.018(2) 1_655 ?
C55 C56 1.383(4) . ?
C55 H55A 0.9300 . ?
C56 C57 1.401(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.395(4) . ?
C57 C60 1.473(4) . ?
C58 C59 1.377(4) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C61 1.294(5) . ?
C60 H60A 0.9300 . ?
C61 C64 1.481(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.358(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.349(5) . ?
C63 H63A 0.9300 . ?
C64 C65 1.344(5) . ?
C65 C66 1.388(5) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?

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
N1 Zn1 O3 99.67(9) . 1_554 ?
N1 Zn1 O7 99.52(9) . 1_565 ?
O3 Zn1 O7 160.81(9) 1_554 1_565 ?
N1 Zn1 O1 99.82(9) . . ?
O3 Zn1 O1 88.99(10) 1_554 . ?
O7 Zn1 O1 87.42(10) 1_565 . ?
N1 Zn1 O5 103.20(9) . 1_564 ?
O3 Zn1 O5 86.91(10) 1_554 1_564 ?
O7 Zn1 O5 89.05(10) 1_565 1_564 ?
O1 Zn1 O5 156.97(10) . 1_564 ?
N1 Zn1 Zn2 177.75(7) . . ?
O3 Zn1 Zn2 81.22(6) 1_554 . ?
O7 Zn1 Zn2 79.59(6) 1_565 . ?
O1 Zn1 Zn2 78.10(7) . . ?
O5 Zn1 Zn2 78.88(7) 1_564 . ?
N2 Zn2 O8 100.24(9) 1_455 1_565 ?
N2 Zn2 O2 99.29(10) 1_455 . ?
O8 Zn2 O2 87.63(12) 1_565 . ?
N2 Zn2 O4 102.28(9) 1_455 1_554 ?
O8 Zn2 O4 157.47(9) 1_565 1_554 ?
O2 Zn2 O4 89.48(11) . 1_554 ?
N2 Zn2 O6 99.68(10) 1_455 1_564 ?
O8 Zn2 O6 88.37(11) 1_565 1_564 ?
O2 Zn2 O6 161.02(10) . 1_564 ?
O4 Zn2 O6 87.14(11) 1_554 1_564 ?
N2 Zn2 Zn1 179.71(8) 1_455 . ?
O8 Zn2 Zn1 79.68(6) 1_565 . ?
O2 Zn2 Zn1 80.98(7) . . ?
O4 Zn2 Zn1 77.80(6) 1_554 . ?
O6 Zn2 Zn1 80.05(7) 1_564 . ?
C2 C1 C18 122.7(3) . . ?
C2 C1 C5 122.8(3) . . ?
C18 C1 C5 114.5(3) . . ?
C1 C2 C31 123.3(3) . . ?
C1 C2 C44 122.8(3) . . ?
C31 C2 C44 113.9(3) . . ?
C8 C3 C4 120.9(5) . . ?
C8 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C6' C5 C4' 120.7(9) . . ?
C4 C5 C6 116.6(3) . . ?
C6' C5 C1 121.9(6) . . ?
C4' C5 C1 117.3(8) . . ?
C4 C5 C1 122.9(3) . . ?
C6 C5 C1 120.5(3) . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C3 118.3(4) . . ?
C7' C8 C3' 117.2(9) . . ?
C7' C8 C9 123.0(7) . . ?
C7 C8 C9 119.7(4) . . ?
C3 C8 C9 122.0(4) . . ?
C3' C8 C9 119.4(8) . . ?
C8 C3' C4' 119.6(14) . . ?
C8 C3' H3'A 120.2 . . ?
C4' C3' H3'A 120.2 . . ?
C5 C4' C3' 118.9(15) . . ?
C5 C4' H4'A 120.5 . . ?
C3' C4' H4'A 120.5 . . ?
C5 C6' C7' 119.2(11) . . ?
C5 C6' H6'A 120.4 . . ?
C7' C6' H6'A 120.4 . . ?
C8 C7' C6' 123.6(12) . . ?
C8 C7' H7'A 118.2 . . ?
C6' C7' H7'A 118.2 . . ?
C10 C9 C14 117.3(3) . . ?
C10 C9 C8 121.2(3) . . ?
C14 C9 C8 121.5(4) . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
F1 C11 C10 115.2(4) . . ?
F1 C11 C12 121.6(4) . . ?
C10 C11 C12 123.0(4) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 113.8(3) . . ?
C13 C12 C15 123.2(3) . . ?
C11 C12 C15 123.1(3) . . ?
C12 C13 C14 124.5(5) . . ?
C12 C13 F1' 122.4(7) . . ?
C14 C13 F1' 113.1(8) . . ?
C12 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
C9 C14 C13 120.6(5) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
O2 C15 O1 125.4(3) . . ?
O2 C15 C12 117.2(3) . . ?
O1 C15 C12 117.3(3) . . ?
C15 O1 Zn1 129.0(2) . . ?
C15 O2 Zn2 126.0(2) . . ?
C21 C16 C17 120.8(5) . . ?
C21 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 117.2(3) . . ?
C17' C18 C19' 116.3(9) . . ?
C17' C18 C1 123.6(7) . . ?
C17 C18 C1 119.4(3) . . ?
C19 C18 C1 123.2(3) . . ?
C19' C18 C1 120.1(6) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 122.1(4) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C20 C21 C16 117.3(4) . . ?
C16' C21 C20' 115.7(9) . . ?
C16' C21 C22 125.4(7) . . ?
C20 C21 C22 122.0(3) . . ?
C16 C21 C22 120.7(3) . . ?
C20' C21 C22 118.9(7) . . ?
C21 C16' C17' 123.9(13) . . ?
C21 C16' H16B 118.0 . . ?
C17' C16' H16B 118.0 . . ?
C18 C17' C16' 124.6(13) . . ?
C18 C17' H17B 117.7 . . ?
C16' C17' H17B 117.7 . . ?
C18 C19' C20' 119.9(12) . . ?
C18 C19' H19B 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C21 C20' C19' 119.5(12) . . ?
C21 C20' H20B 120.3 . . ?
C19' C20' H20B 120.3 . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 C21 121.4(3) . . ?
C27 C22 C21 121.4(3) . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C24 C25 C26 115.3(3) . . ?
C24 C25 C28 120.4(3) . . ?
C26 C25 C28 124.2(3) . . ?
F2 C26 C27 115.6(3) . . ?
F2 C26 C25 121.2(3) . . ?
C27 C26 C25 123.2(3) . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
O4 C28 O3 125.9(3) . . ?
O4 C28 C25 116.6(2) . . ?
O3 C28 C25 117.6(3) . . ?
C28 O3 Zn1 125.39(19) . 1_556 ?
C28 O4 Zn2 129.61(19) . 1_556 ?
C30 C29 C34 120.8(5) . . ?
C30 C29 H29A 119.6 . . ?
C34 C29 H29A 119.6 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C30 117.3(4) . . ?
C30' C31 C32' 116.1(9) . . ?
C30' C31 C2 123.9(8) . . ?
C32 C31 C2 123.5(4) . . ?
C30 C31 C2 119.2(3) . . ?
C32' C31 C2 120.0(6) . . ?
C31 C32 C33 122.4(5) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C29 116.9(4) . . ?
C29' C34 C33' 116.6(10) . . ?
C29' C34 C35 124.2(8) . . ?
C33 C34 C35 123.0(4) . . ?
C29 C34 C35 120.0(4) . . ?
C33' C34 C35 118.8(7) . . ?
C34 C29' C30' 124.4(15) . . ?
C34 C29' H29B 117.8 . . ?
C30' C29' H29B 117.8 . . ?
C31 C30' C29' 122.5(15) . . ?
C31 C30' H30B 118.8 . . ?
C29' C30' H30B 118.8 . . ?
C33' C32' C31 119.2(12) . . ?
C33' C32' H32B 120.4 . . ?
C31 C32' H32B 120.4 . . ?
C32' C33' C34 120.1(13) . . ?
C32' C33' H33B 120.0 . . ?
C34 C33' H33B 120.0 . . ?
C36 C35 C40 116.1(3) . . ?
C36 C35 C34 122.2(3) . . ?
C40 C35 C34 121.6(3) . . ?
C35 C36 C37 122.2(4) . . ?
C35 C36 H36A 118.9 . . ?
C37 C36 H36A 118.9 . . ?
C38 C37 C36 123.0(4) . . ?
C38 C37 H37A 118.5 . . ?
C36 C37 H37A 118.5 . . ?
C37 C38 C39 114.4(3) . . ?
C37 C38 C41 120.8(3) . . ?
C39 C38 C41 124.8(3) . . ?
F3 C39 C38 120.0(3) . . ?
F3 C39 C40 116.1(3) . . ?
C38 C39 C40 123.9(3) . . ?
C35 C40 C39 120.1(4) . . ?
C35 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
O6 C41 O5 125.8(3) . . ?
O6 C41 C38 117.6(3) . . ?
O5 C41 C38 116.6(3) . . ?
C41 O5 Zn1 127.6(2) . 1_546 ?
C41 O6 Zn2 126.6(2) . 1_546 ?
C47 C42 C43 122.0(5) . . ?
C47 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 123.4(4) . . ?
C44 C43 H43A 118.3 . . ?
C42 C43 H43A 118.3 . . ?
C43 C44 C45 117.3(3) . . ?
C45' C44 C2 123.6(7) . . ?
C43 C44 C2 121.4(3) . . ?
C45 C44 C2 121.0(3) . . ?
C45' C44 C43' 114.1(9) . . ?
C2 C44 C43' 119.5(6) . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C45 C46 C47 119.8(4) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C42 C47 C46 117.7(3) . . ?
C46' C47 C48 121.0(8) . . ?
C42 C47 C48 122.4(4) . . ?
C46 C47 C48 119.8(3) . . ?
C46' C47 C42' 117.8(9) . . ?
C48 C47 C42' 119.0(6) . . ?
C43' C42' C47 117.6(11) . . ?
C43' C42' H42B 121.2 . . ?
C47 C42' H42B 121.2 . . ?
C42' C43' C44 119.3(11) . . ?
C42' C43' H43B 120.4 . . ?
C44 C43' H43B 120.4 . . ?
C44 C45' C46' 126.1(13) . . ?
C44 C45' H45B 116.9 . . ?
C46' C45' H45B 116.9 . . ?
C47 C46' C45' 120.6(13) . . ?
C47 C46' H46B 119.7 . . ?
C45' C46' H46B 119.7 . . ?
C49 C48 C53 118.2(3) . . ?
C49 C48 C47 120.7(3) . . ?
C53 C48 C47 121.2(3) . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
F4 C50 C49 116.5(3) . . ?
F4 C50 C51 121.2(3) . . ?
C49 C50 C51 122.3(3) . . ?
C49 C50 H50A 118.9 . . ?
C51 C50 H50A 118.9 . . ?
C52 C51 C50 116.7(3) . . ?
C52 C51 C54 119.9(3) . . ?
C50 C51 C54 123.3(3) . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 F4' 115(2) . . ?
C51 C52 F4' 123(2) . . ?
C53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C52 C53 C48 121.0(3) . . ?
C52 C53 H53A 119.5 . . ?
C48 C53 H53A 119.5 . . ?
O7 C54 O8 125.5(2) . . ?
O7 C54 C51 116.2(2) . . ?
O8 C54 C51 118.3(2) . . ?
C54 O7 Zn1 127.35(18) . 1_545 ?
C54 O8 Zn2 127.72(19) . 1_545 ?
C59 N1 C55 117.1(2) . . ?
C59 N1 Zn1 121.97(18) . . ?
C55 N1 Zn1 120.86(18) . . ?
C66 N2 C62 114.5(3) . . ?
C66 N2 Zn2 122.5(2) . 1_655 ?
C62 N2 Zn2 123.1(2) . 1_655 ?
N1 C55 C56 123.4(3) . . ?
N1 C55 H55A 118.3 . . ?
C56 C55 H55A 118.3 . . ?
C55 C56 C57 119.0(3) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C58 C57 C56 117.4(3) . . ?
C58 C57 C60 123.3(3) . . ?
C56 C57 C60 119.3(3) . . ?
C59 C58 C57 119.6(3) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
N1 C59 C58 123.4(3) . . ?
N1 C59 H59A 118.3 . . ?
C58 C59 H59A 118.3 . . ?
C61 C60 C57 124.0(3) . . ?
C61 C60 H60A 118.0 . . ?
C57 C60 H60A 118.0 . . ?
C60 C61 C64 124.0(4) . . ?
C60 C61 H61A 118.0 . . ?
C64 C61 H61A 118.0 . . ?
N2 C62 C63 124.9(4) . . ?
N2 C62 H62A 117.6 . . ?
C63 C62 H62A 117.6 . . ?
C64 C63 C62 121.1(4) . . ?
C64 C63 H63A 119.5 . . ?
C62 C63 H63A 119.5 . . ?
C65 C64 C63 114.6(3) . . ?
C65 C64 C61 121.1(3) . . ?
C63 C64 C61 124.3(3) . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
N2 C66 C65 124.4(4) . . ?
N2 C66 H66A 117.8 . . ?
C65 C66 H66A 117.8 . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.071



