# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_om980
_database_code_depnum_ccdc_archive 'CCDC 1032396'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 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         'C24 H48 O6 Zn2, 2(C32 H12 B F24), C4 H8 O'
_chemical_formula_sum            'C92 H80 B2 F48 O7 Zn2'
_chemical_formula_weight         2361.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.6592(5)
_cell_length_b                   14.0662(5)
_cell_length_c                   14.2052(5)
_cell_angle_alpha                77.951(3)
_cell_angle_beta                 88.733(3)
_cell_angle_gamma                85.817(3)
_cell_volume                     2467.10(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5516
_cell_measurement_theta_min      3.1786
_cell_measurement_theta_max      74.0260

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1190
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_reflns_number            18057
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.181
_diffrn_reflns_theta_max         74.193
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9694
_reflns_number_gt                7704
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELX-97 (Shedlrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+2.3730P] 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         9694
_refine_ls_number_parameters     748
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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 0.95965(3) 0.46708(3) 0.07429(3) 0.03529(14) Uani 1 1 d . . . . .
O1 O 0.8290(2) 0.53358(17) 0.12935(17) 0.0450(6) Uani 1 1 d D . . . .
O2 O 1.03370(19) 0.44763(15) 0.20860(16) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.9145(2) 0.32623(16) 0.10780(17) 0.0456(6) Uani 1 1 d . . . . .
C1 C 0.7834(3) 0.5113(3) 0.2257(3) 0.0503(9) Uani 1 1 d D . . . .
H1A H 0.8355 0.4733 0.2724 0.060 Uiso 1 1 calc R U . . .
H1B H 0.7198 0.4741 0.2269 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7550(3) 0.6097(3) 0.2478(3) 0.0588(10) Uani 1 1 d D . . . .
H2A H 0.8177 0.6376 0.2690 0.071 Uiso 1 1 calc R U . . .
H2B H 0.6993 0.6064 0.2982 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7149(3) 0.6682(3) 0.1525(3) 0.0589(11) Uani 1 1 d D . . . .
H3A H 0.7271 0.7380 0.1460 0.071 Uiso 1 1 calc R U . . .
H3B H 0.6382 0.6618 0.1459 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7782(3) 0.6250(3) 0.0780(3) 0.0509(9) Uani 1 1 d D . . . .
H4A H 0.7311 0.6136 0.0274 0.061 Uiso 1 1 calc R U . . .
H4B H 0.8320 0.6696 0.0473 0.061 Uiso 1 1 calc R U . . .
C5 C 1.1199(3) 0.3717(2) 0.2301(3) 0.0423(7) Uani 1 1 d . . . . .
H5A H 1.1281 0.3348 0.1779 0.051 Uiso 1 1 calc R U . . .
H5B H 1.1058 0.3258 0.2913 0.051 Uiso 1 1 calc R U . . .
C6 C 1.2170(4) 0.4231(3) 0.2381(4) 0.0645(12) Uani 1 1 d . . . . .
H6A H 1.2500 0.4449 0.1741 0.077 Uiso 1 1 calc R U . . .
H6B H 1.2694 0.3805 0.2811 0.077 Uiso 1 1 calc R U . . .
C7 C 1.1767(4) 0.5079(3) 0.2796(4) 0.0638(11) Uani 1 1 d . . . . .
H7A H 1.2213 0.5635 0.2587 0.077 Uiso 1 1 calc R U . . .
H7B H 1.1761 0.4902 0.3508 0.077 Uiso 1 1 calc R U . . .
C8 C 1.0640(3) 0.5333(3) 0.2408(3) 0.0503(9) Uani 1 1 d . . . . .
H8A H 1.0152 0.5484 0.2920 0.060 Uiso 1 1 calc R U . . .
H8B H 1.0623 0.5905 0.1866 0.060 Uiso 1 1 calc R U . . .
C9 C 0.9403(4) 0.2601(3) 0.0422(3) 0.0554(10) Uani 1 1 d . . . . .
H9A H 1.0172 0.2573 0.0275 0.067 Uiso 1 1 calc R U . . .
H9B H 0.9011 0.2823 -0.0189 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9084(5) 0.1636(3) 0.0927(4) 0.0768(16) Uani 1 1 d . . . . .
H10A H 0.8426 0.1479 0.0647 0.092 Uiso 1 1 calc R U . . .
H10B H 0.9647 0.1124 0.0870 0.092 Uiso 1 1 calc R U . . .
C11 C 0.8917(7) 0.1688(4) 0.1916(4) 0.106(3) Uani 1 1 d . . . . .
H11A H 0.9560 0.1428 0.2294 0.128 Uiso 1 1 calc R U . . .
H11B H 0.8321 0.1297 0.2189 0.128 Uiso 1 1 calc R U . . .
C12 C 0.8672(4) 0.2721(3) 0.1955(3) 0.0521(9) Uani 1 1 d . . . . .
H12A H 0.7897 0.2877 0.1967 0.063 Uiso 1 1 calc R U . . .
H12B H 0.8986 0.2875 0.2533 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4424(2) 0.80581(18) 0.3979(2) 0.0273(6) Uani 1 1 d . . . . .
C14 C 0.3953(2) 0.84643(19) 0.4723(2) 0.0292(6) Uani 1 1 d . . . . .
H14 H 0.3213 0.8633 0.4707 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4540(2) 0.8627(2) 0.5481(2) 0.0320(6) Uani 1 1 d D . . . .
C16 C 0.5619(3) 0.8402(2) 0.5537(2) 0.0340(6) Uani 1 1 d . . . . .
H16 H 0.6017 0.8518 0.6056 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6105(2) 0.7998(2) 0.4809(2) 0.0325(6) Uani 1 1 d D . . . .
C18 C 0.5521(2) 0.78321(19) 0.4058(2) 0.0285(6) Uani 1 1 d . . . . .
H18 H 0.5876 0.7553 0.3573 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3995(3) 0.9034(2) 0.6274(2) 0.0417(7) Uani 1 1 d D . . . .
F1 F 0.3898(4) 0.83678(18) 0.7079(2) 0.0786(14) Uani 0.919(7) 1 d D . P A 1
F2 F 0.3043(3) 0.9471(3) 0.6035(3) 0.0831(13) Uani 0.919(7) 1 d D . P A 1
F3 F 0.4521(2) 0.97262(18) 0.65305(19) 0.0528(7) Uani 0.919(7) 1 d D . P A 1
F1' F 0.331(2) 0.9770(18) 0.596(2) 0.0786(14) Uani 0.081(7) 1 d D . P A 2
F2' F 0.461(2) 0.927(3) 0.689(2) 0.0831(13) Uani 0.081(7) 1 d D . P A 2
F3' F 0.334(2) 0.8362(16) 0.671(2) 0.0528(7) Uani 0.081(7) 1 d D . P A 2
C20 C 0.7269(3) 0.7737(3) 0.4831(2) 0.0420(7) Uani 1 1 d D . . . .
F4 F 0.7504(2) 0.6802(2) 0.4776(3) 0.0789(10) Uani 0.921(4) 1 d D . P B 1
F5 F 0.7747(2) 0.7853(3) 0.5601(2) 0.0828(12) Uani 0.921(4) 1 d D . P B 1
F6 F 0.7771(2) 0.8229(3) 0.4075(2) 0.0814(11) Uani 0.921(4) 1 d D . P B 1
F6' F 0.753(2) 0.705(2) 0.558(2) 0.0814(11) Uani 0.079(4) 1 d D . P B 2
F4' F 0.7786(18) 0.8504(16) 0.490(3) 0.0789(10) Uani 0.079(4) 1 d D . P B 2
F5' F 0.767(2) 0.743(3) 0.4091(19) 0.0828(12) Uani 0.079(4) 1 d D . P B 2
C21 C 0.4177(2) 0.70423(19) 0.2570(2) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.4547(2) 0.61540(19) 0.3150(2) 0.0290(6) Uani 1 1 d . . . . .
H22 H 0.4669 0.6122 0.3814 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4741(2) 0.53145(19) 0.2776(2) 0.0322(6) Uani 1 1 d D . . . .
C24 C 0.4571(3) 0.5324(2) 0.1821(2) 0.0351(7) Uani 1 1 d . . . . .
H24 H 0.4705 0.4751 0.1571 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4193(2) 0.6201(2) 0.1228(2) 0.0334(6) Uani 1 1 d D . . . .
C26 C 0.4010(2) 0.7038(2) 0.1601(2) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.3763 0.7627 0.1183 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5108(3) 0.4388(2) 0.3459(2) 0.0437(8) Uani 1 1 d D . . . .
F7 F 0.4376(3) 0.4103(3) 0.4128(3) 0.0679(10) Uani 0.927(12) 1 d D . P C 1
F8 F 0.5966(3) 0.4482(2) 0.3959(3) 0.0609(10) Uani 0.927(12) 1 d D . P C 1
F9 F 0.5348(6) 0.36535(18) 0.3024(2) 0.0791(15) Uani 0.927(12) 1 d D . P C 1
F7' F 0.6129(12) 0.425(3) 0.360(3) 0.0679(10) Uani 0.073(12) 1 d D . P C 2
F8' F 0.481(4) 0.3627(16) 0.312(3) 0.0609(10) Uani 0.073(12) 1 d D . P C 2
F9' F 0.462(4) 0.428(3) 0.4308(18) 0.0791(15) Uani 0.073(12) 1 d D . P C 2
C28 C 0.3999(3) 0.6247(2) 0.0192(3) 0.0472(8) Uani 1 1 d D . . . .
F10 F 0.3231(6) 0.6893(5) -0.0168(3) 0.140(3) Uani 0.851(8) 1 d D . P D 1
F11 F 0.3753(4) 0.5403(3) -0.0015(2) 0.0681(11) Uani 0.851(8) 1 d D . P D 1
F12 F 0.4823(4) 0.6460(3) -0.0359(2) 0.0824(14) Uani 0.851(8) 1 d D . P D 1
F10' F 0.4886(16) 0.600(2) -0.0246(14) 0.140(3) Uani 0.149(8) 1 d D . P D 2
F11' F 0.3710(16) 0.7109(10) -0.0301(14) 0.0681(11) Uani 0.149(8) 1 d D . P D 2
F12' F 0.331(2) 0.5627(18) 0.0110(14) 0.0824(14) Uani 0.149(8) 1 d D . P D 2
C29 C 0.4046(2) 0.90146(19) 0.2270(2) 0.0269(5) Uani 1 1 d . . . . .
C30 C 0.5028(2) 0.90854(19) 0.1786(2) 0.0283(6) Uani 1 1 d . . . . .
H30 H 0.5480 0.8511 0.1810 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5358(2) 0.9970(2) 0.1274(2) 0.0295(6) Uani 1 1 d . . . . .
C32 C 0.4715(3) 1.0822(2) 0.1203(2) 0.0333(6) Uani 1 1 d . . . . .
H32 H 0.4936 1.1426 0.0849 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3740(3) 1.0769(2) 0.1665(2) 0.0348(6) Uani 1 1 d D . . . .
C34 C 0.3418(2) 0.9883(2) 0.2201(2) 0.0309(6) Uani 1 1 d . . . . .
H34 H 0.2754 0.9874 0.2527 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6465(3) 1.0010(2) 0.0887(2) 0.0339(6) Uani 1 1 d . . . . .
F13 F 0.65744(17) 1.07506(14) 0.01304(15) 0.0494(5) Uani 1 1 d . . . . .
F14 F 0.68192(17) 0.91966(14) 0.05934(16) 0.0488(5) Uani 1 1 d . . . . .
F15 F 0.71494(17) 1.01231(18) 0.15502(16) 0.0542(5) Uani 1 1 d . . . . .
C36 C 0.3009(3) 1.1659(2) 0.1607(2) 0.0440(8) Uani 1 1 d D . . . .
F16 F 0.2141(2) 1.1646(2) 0.1087(2) 0.0693(9) Uani 0.904(4) 1 d D . P E 1
F17 F 0.3422(3) 1.24757(17) 0.1196(3) 0.0884(14) Uani 0.904(4) 1 d D . P E 1
F18 F 0.2629(3) 1.1774(2) 0.24596(19) 0.0705(10) Uani 0.904(4) 1 d D . P E 1
F16' F 0.3494(18) 1.2278(15) 0.205(2) 0.0693(9) Uani 0.096(4) 1 d D . P E 2
F17' F 0.2117(16) 1.1544(16) 0.207(3) 0.0884(14) Uani 0.096(4) 1 d D . P E 2
F18' F 0.286(3) 1.2169(17) 0.0760(11) 0.0705(10) Uani 0.096(4) 1 d D . P E 2
C37 C 0.2526(2) 0.78643(19) 0.3206(2) 0.0267(5) Uani 1 1 d . . . . .
C38 C 0.2179(2) 0.7252(2) 0.4049(2) 0.0298(6) Uani 1 1 d . . . . .
H38 H 0.2683 0.6963 0.4529 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1122(2) 0.7055(2) 0.4204(2) 0.0338(6) Uani 1 1 d D . . . .
C40 C 0.0355(2) 0.7460(2) 0.3533(2) 0.0360(6) Uani 1 1 d . . . . .
H40 H -0.0369 0.7335 0.3647 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0681(2) 0.8059(2) 0.2682(2) 0.0336(6) Uani 1 1 d D . . . .
C42 C 0.1742(2) 0.8245(2) 0.2525(2) 0.0305(6) Uani 1 1 d . . . . .
H42 H 0.1942 0.8646 0.1933 0.037 Uiso 1 1 calc R U . . .
C43 C 0.0814(3) 0.6405(3) 0.5134(3) 0.0467(8) Uani 1 1 d D . . . .
F19 F 0.1018(4) 0.6756(3) 0.58936(18) 0.0934(14) Uani 0.935(4) 1 d D . P F 1
F20 F 0.1363(3) 0.5535(2) 0.5289(2) 0.0743(10) Uani 0.935(4) 1 d D . P F 1
F21 F -0.0184(2) 0.6205(3) 0.5186(2) 0.0855(12) Uani 0.935(4) 1 d D . P F 1
F19' F 0.049(5) 0.558(2) 0.500(2) 0.0934(14) Uani 0.065(4) 1 d D . P F 2
F20' F 0.000(3) 0.683(2) 0.552(3) 0.0743(10) Uani 0.065(4) 1 d D . P F 2
F21' F 0.154(2) 0.618(4) 0.578(2) 0.0855(12) Uani 0.065(4) 1 d D . P F 2
C44 C -0.0133(3) 0.8496(2) 0.1949(3) 0.0417(7) Uani 1 1 d D . . . .
F22 F -0.0899(3) 0.9007(4) 0.2282(2) 0.0982(16) Uani 0.890(4) 1 d D . P G 1
F23 F -0.0569(3) 0.7828(2) 0.1569(3) 0.0808(11) Uani 0.890(4) 1 d D . P G 1
F24 F 0.0237(2) 0.9100(3) 0.1186(2) 0.0753(10) Uani 0.890(4) 1 d D . P G 1
F22' F -0.002(2) 0.821(3) 0.1155(14) 0.0982(16) Uani 0.110(4) 1 d D . P G 2
F23' F -0.016(2) 0.9428(9) 0.173(2) 0.0808(11) Uani 0.110(4) 1 d D . P G 2
F24' F -0.1087(12) 0.823(2) 0.2232(17) 0.0753(10) Uani 0.110(4) 1 d D . P G 2
B1 B 0.3788(3) 0.7999(2) 0.3013(2) 0.0269(6) Uani 1 1 d . . . . .
O4 O 1.0324(12) 1.0815(11) 0.3882(10) 0.167(5) Uiso 0.5 1 d D . P H -1
C45 C 0.9477(16) 1.0915(15) 0.4544(14) 0.154(8) Uiso 0.5 1 d D . P H -1
H45A H 0.8796 1.0866 0.4235 0.185 Uiso 0.5 1 calc R U P H -1
H45B H 0.9468 1.1567 0.4704 0.185 Uiso 0.5 1 calc R U P H -1
C46 C 0.9584(16) 1.0167(17) 0.5431(13) 0.160(8) Uiso 0.5 1 d D . P H -1
H46A H 0.9047 0.9683 0.5461 0.193 Uiso 0.5 1 calc R U P H -1
H46B H 0.9499 1.0464 0.6005 0.193 Uiso 0.5 1 calc R U P H -1
C47 C 1.0684(16) 0.9697(15) 0.5381(11) 0.146(7) Uiso 0.5 1 d D . P H -1
H47A H 1.0676 0.8978 0.5552 0.175 Uiso 0.5 1 calc R U P H -1
H47B H 1.1160 0.9910 0.5829 0.175 Uiso 0.5 1 calc R U P H -1
C48 C 1.1056(11) 1.0025(10) 0.4346(10) 0.101(4) Uiso 0.5 1 d D . P H -1
H48A H 1.1780 1.0249 0.4332 0.121 Uiso 0.5 1 calc R U P H -1
H48B H 1.1067 0.9477 0.4006 0.121 Uiso 0.5 1 calc R U P H -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 O3 2.058(2) . ?
Zn1 O1 2.060(2) . ?
Zn1 O2 2.102(2) . ?
Zn1 Zn1 2.3627(8) 2_765 ?
O1 C4 1.453(4) . ?
O1 C1 1.455(4) . ?
O2 C8 1.454(4) . ?
O2 C5 1.461(4) . ?
O3 C12 1.459(4) . ?
O3 C9 1.465(4) . ?
C1 C2 1.499(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.507(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.488(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.491(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.531(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.477(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.433(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.475(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.403(4) . ?
C13 C14 1.405(4) . ?
C13 B1 1.627(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 C19 1.501(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 C20 1.491(4) . ?
C18 H18 0.9500 . ?
C19 F2' 1.293(13) . ?
C19 F1' 1.313(14) . ?
C19 F1 1.328(4) . ?
C19 F2 1.330(5) . ?
C19 F3 1.333(4) . ?
C19 F3' 1.345(13) . ?
C20 F5' 1.298(13) . ?
C20 F6' 1.305(13) . ?
C20 F5 1.308(4) . ?
C20 F4' 1.325(14) . ?
C20 F6 1.327(4) . ?
C20 F4 1.344(4) . ?
C21 C26 1.399(4) . ?
C21 C22 1.400(4) . ?
C21 B1 1.640(4) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 C27 1.503(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 C28 1.485(5) . ?
C26 H26 0.9500 . ?
C27 F7' 1.308(14) . ?
C27 F9 1.325(4) . ?
C27 F9' 1.328(14) . ?
C27 F7 1.334(4) . ?
C27 F8 1.340(5) . ?
C27 F8' 1.343(14) . ?
C28 F11' 1.299(13) . ?
C28 F12' 1.300(12) . ?
C28 F12 1.305(5) . ?
C28 F10 1.316(5) . ?
C28 F10' 1.330(13) . ?
C28 F11 1.341(5) . ?
C29 C34 1.395(4) . ?
C29 C30 1.406(4) . ?
C29 B1 1.639(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C35 1.494(4) . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(4) . ?
C33 C36 1.491(4) . ?
C34 H34 0.9500 . ?
C35 F15 1.335(4) . ?
C35 F14 1.342(4) . ?
C35 F13 1.344(3) . ?
C36 F18' 1.275(13) . ?
C36 F17' 1.298(13) . ?
C36 F17 1.314(4) . ?
C36 F18 1.330(4) . ?
C36 F16 1.340(5) . ?
C36 F16' 1.359(13) . ?
C37 C42 1.399(4) . ?
C37 C38 1.403(4) . ?
C37 B1 1.633(4) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 C43 1.502(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(4) . ?
C41 C44 1.488(5) . ?
C42 H42 0.9500 . ?
C43 F21' 1.285(14) . ?
C43 F19' 1.306(14) . ?
C43 F21 1.311(4) . ?
C43 F19 1.315(5) . ?
C43 F20' 1.324(14) . ?
C43 F20 1.342(5) . ?
C44 F22' 1.274(13) . ?
C44 F23' 1.281(13) . ?
C44 F22 1.305(4) . ?
C44 F24' 1.319(13) . ?
C44 F24 1.329(4) . ?
C44 F23 1.333(4) . ?
O4 C45 1.428(14) . ?
O4 C48 1.448(13) . ?
C45 C46 1.466(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.505(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
O3 Zn1 O1 98.06(10) . . ?
O3 Zn1 O2 90.52(9) . . ?
O1 Zn1 O2 89.23(10) . . ?
O3 Zn1 Zn1 122.41(7) . 2_765 ?
O1 Zn1 Zn1 123.44(7) . 2_765 ?
O2 Zn1 Zn1 124.19(7) . 2_765 ?
C4 O1 C1 108.3(3) . . ?
C4 O1 Zn1 121.9(2) . . ?
C1 O1 Zn1 129.0(2) . . ?
C8 O2 C5 108.5(3) . . ?
C8 O2 Zn1 118.5(2) . . ?
C5 O2 Zn1 117.4(2) . . ?
C12 O3 C9 109.1(2) . . ?
C12 O3 Zn1 130.5(2) . . ?
C9 O3 Zn1 120.11(19) . . ?
O1 C1 C2 103.7(3) . . ?
O1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
O1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 C3 102.6(3) . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 104.6(3) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
O1 C4 C3 106.1(3) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 C6 106.0(3) . . ?
O2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 C7 103.4(4) . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
C6 C7 C8 104.9(4) . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7B 110.8 . . ?
C8 C7 H7B 110.8 . . ?
H7A C7 H7B 108.8 . . ?
O2 C8 C7 105.8(3) . . ?
O2 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
O3 C9 C10 106.0(3) . . ?
O3 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O3 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C9 106.8(4) . . ?
C11 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 107.7(4) . . ?
C10 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O3 C12 C11 104.5(3) . . ?
O3 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
O3 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C18 C13 C14 115.4(3) . . ?
C18 C13 B1 121.4(2) . . ?
C14 C13 B1 122.6(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C19 118.6(3) . . ?
C14 C15 C19 119.8(3) . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 C20 119.0(3) . . ?
C16 C17 C20 120.3(3) . . ?
C17 C18 C13 122.8(3) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
F2' C19 F1' 109.3(17) . . ?
F1 C19 F2 108.3(4) . . ?
F1 C19 F3 105.0(3) . . ?
F2 C19 F3 103.8(3) . . ?
F2' C19 F3' 111.2(18) . . ?
F1' C19 F3' 100.3(15) . . ?
F2' C19 C15 115.7(13) . . ?
F1' C19 C15 113.1(15) . . ?
F1 C19 C15 112.8(3) . . ?
F2 C19 C15 113.6(3) . . ?
F3 C19 C15 112.7(3) . . ?
F3' C19 C15 106.1(11) . . ?
F5' C20 F6' 105.7(18) . . ?
F5' C20 F4' 106.1(18) . . ?
F6' C20 F4' 106.7(18) . . ?
F5 C20 F6 107.4(3) . . ?
F5 C20 F4 105.5(3) . . ?
F6 C20 F4 103.2(3) . . ?
F5' C20 C17 116.5(12) . . ?
F6' C20 C17 111.3(11) . . ?
F5 C20 C17 114.9(3) . . ?
F4' C20 C17 110.0(11) . . ?
F6 C20 C17 112.6(3) . . ?
F4 C20 C17 112.4(3) . . ?
C26 C21 C22 116.3(3) . . ?
C26 C21 B1 120.5(2) . . ?
C22 C21 B1 122.6(2) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 C27 120.8(3) . . ?
C22 C23 C27 117.8(3) . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 C28 119.5(3) . . ?
C24 C25 C28 120.1(3) . . ?
C25 C26 C21 122.3(3) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
F7' C27 F9' 108.4(18) . . ?
F9 C27 F7 107.4(3) . . ?
F9 C27 F8 106.5(3) . . ?
F7 C27 F8 104.6(3) . . ?
F7' C27 F8' 106.8(17) . . ?
F9' C27 F8' 103.0(17) . . ?
F7' C27 C23 116.0(12) . . ?
F9 C27 C23 113.2(3) . . ?
F9' C27 C23 112.8(16) . . ?
F7 C27 C23 111.6(3) . . ?
F8 C27 C23 113.0(3) . . ?
F8' C27 C23 108.9(14) . . ?
F11' C28 F12' 110.8(14) . . ?
F12 C28 F10 105.8(5) . . ?
F11' C28 F10' 103.4(13) . . ?
F12' C28 F10' 107.7(14) . . ?
F12 C28 F11 102.3(3) . . ?
F10 C28 F11 105.8(4) . . ?
F11' C28 C25 114.8(10) . . ?
F12' C28 C25 109.3(9) . . ?
F12 C28 C25 113.8(4) . . ?
F10 C28 C25 113.5(3) . . ?
F10' C28 C25 110.5(10) . . ?
F11 C28 C25 114.5(3) . . ?
C34 C29 C30 116.1(2) . . ?
C34 C29 B1 123.3(2) . . ?
C30 C29 B1 119.8(2) . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 C35 119.9(2) . . ?
C30 C31 C35 118.9(3) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 C36 120.5(3) . . ?
C34 C33 C36 118.4(3) . . ?
C29 C34 C33 121.7(3) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
F15 C35 F14 105.9(3) . . ?
F15 C35 F13 106.4(2) . . ?
F14 C35 F13 106.2(3) . . ?
F15 C35 C31 111.7(3) . . ?
F14 C35 C31 113.1(2) . . ?
F13 C35 C31 113.0(3) . . ?
F18' C36 F17' 110.9(17) . . ?
F17 C36 F18 107.1(3) . . ?
F17 C36 F16 104.0(3) . . ?
F18 C36 F16 104.1(3) . . ?
F18' C36 F16' 102.1(15) . . ?
F17' C36 F16' 103.4(16) . . ?
F18' C36 C33 115.0(10) . . ?
F17' C36 C33 116.4(10) . . ?
F17 C36 C33 114.5(3) . . ?
F18 C36 C33 113.2(3) . . ?
F16 C36 C33 113.0(3) . . ?
F16' C36 C33 107.3(9) . . ?
C42 C37 C38 115.6(3) . . ?
C42 C37 B1 123.7(2) . . ?
C38 C37 B1 120.3(2) . . ?
C39 C38 C37 122.1(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 C43 119.9(3) . . ?
C38 C39 C43 118.7(3) . . ?
C39 C40 C41 117.7(3) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C44 120.9(3) . . ?
C40 C41 C44 118.4(3) . . ?
C41 C42 C37 122.5(3) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
F21' C43 F19' 106.6(19) . . ?
F21 C43 F19 107.6(4) . . ?
F21' C43 F20' 106.6(19) . . ?
F19' C43 F20' 106.1(19) . . ?
F21 C43 F20 105.0(3) . . ?
F19 C43 F20 103.8(3) . . ?
F21' C43 C39 116.0(14) . . ?
F19' C43 C39 111.7(13) . . ?
F21 C43 C39 114.3(3) . . ?
F19 C43 C39 112.9(3) . . ?
F20' C43 C39 109.4(13) . . ?
F20 C43 C39 112.4(3) . . ?
F22' C44 F23' 106.0(16) . . ?
F22' C44 F24' 102.6(16) . . ?
F23' C44 F24' 108.8(16) . . ?
F22 C44 F24 104.7(3) . . ?
F22 C44 F23 107.7(4) . . ?
F24 C44 F23 103.6(3) . . ?
F22' C44 C41 114.3(10) . . ?
F23' C44 C41 112.9(10) . . ?
F22 C44 C41 113.3(3) . . ?
F24' C44 C41 111.6(9) . . ?
F24 C44 C41 114.3(3) . . ?
F23 C44 C41 112.5(3) . . ?
C13 B1 C37 113.0(2) . . ?
C13 B1 C29 103.0(2) . . ?
C37 B1 C29 114.0(2) . . ?
C13 B1 C21 113.1(2) . . ?
C37 B1 C21 102.6(2) . . ?
C29 B1 C21 111.5(2) . . ?
C45 O4 C48 107.7(13) . . ?
O4 C45 C46 111.9(13) . . ?
O4 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O4 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 104.7(12) . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C48 106.0(11) . . ?
C46 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O4 C48 C47 107.7(11) . . ?
O4 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
O4 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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/. 
# 
# 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_om1019
_database_code_depnum_ccdc_archive 'CCDC 1032397'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 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         'C12 H36 P4 Zn, 2(C32 H12 B F24)'
_chemical_formula_sum            'C76 H60 B2 F48 P4 Zn'
_chemical_formula_weight         2096.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   13.0001(4)
_cell_length_b                   13.4282(4)
_cell_length_c                   14.1449(5)
_cell_angle_alpha                102.570(3)
_cell_angle_beta                 115.154(3)
_cell_angle_gamma                91.670(3)
_cell_volume                     2160.73(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.4020
_cell_measurement_theta_max      73.1520

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    2.438
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_reflns_number            15514
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         74.267
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10115
_reflns_number_gt                9840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+1.8651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10115
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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 0.69872(5) 0.69737(5) 0.12061(5) 0.02416(15) Uani 1 1 d D . . . .
P1 P 0.52765(11) 0.64005(10) -0.04493(11) 0.0228(3) Uani 0.8979(17) 1 d D . P A
1
C1 C 0.5522(5) 0.5499(4) -0.1479(4) 0.0292(11) Uani 0.8979(17) 1 d D . P A 1
H1A H 0.5886 0.4934 -0.1187 0.044 Uiso 0.8979(17) 1 calc R U P A 1
H1B H 0.4787 0.5220 -0.2112 0.044 Uiso 0.8979(17) 1 calc R U P A 1
H1C H 0.6024 0.5859 -0.1690 0.044 Uiso 0.8979(17) 1 calc R U P A 1
C2 C 0.4157(5) 0.5690(5) -0.0314(5) 0.0295(11) Uani 0.8979(17) 1 d D . P A 1
H2A H 0.4464 0.5127 0.0016 0.044 Uiso 0.8979(17) 1 calc R U P A 1
H2B H 0.3887 0.6154 0.0144 0.044 Uiso 0.8979(17) 1 calc R U P A 1
H2C H 0.3516 0.5405 -0.1029 0.044 Uiso 0.8979(17) 1 calc R U P A 1
C3 C 0.4607(5) 0.7408(5) -0.1063(5) 0.0348(12) Uani 0.8979(17) 1 d D . P A 1
H3A H 0.5168 0.7825 -0.1160 0.052 Uiso 0.8979(17) 1 calc R U P A 1
H3B H 0.3959 0.7097 -0.1767 0.052 Uiso 0.8979(17) 1 calc R U P A 1
H3C H 0.4330 0.7846 -0.0594 0.052 Uiso 0.8979(17) 1 calc R U P A 1
P2 P 0.86001(11) 0.72214(10) 0.08678(11) 0.0248(3) Uani 0.8979(17) 1 d D . P A
1
C4 C 0.9098(6) 0.6035(5) 0.0445(6) 0.0391(14) Uani 0.8979(17) 1 d D . P A 1
H4A H 0.9226 0.5622 0.0968 0.059 Uiso 0.8979(17) 1 calc R U P A 1
H4B H 0.8518 0.5646 -0.0268 0.059 Uiso 0.8979(17) 1 calc R U P A 1
H4C H 0.9818 0.6197 0.0409 0.059 Uiso 0.8979(17) 1 calc R U P A 1
C5 C 0.8401(6) 0.7899(6) -0.0158(6) 0.0392(14) Uani 0.8979(17) 1 d D . P A 1
H5A H 0.8130 0.8556 0.0017 0.059 Uiso 0.8979(17) 1 calc R U P A 1
H5B H 0.9133 0.8030 -0.0185 0.059 Uiso 0.8979(17) 1 calc R U P A 1
H5C H 0.7833 0.7479 -0.0862 0.059 Uiso 0.8979(17) 1 calc R U P A 1
C6 C 0.9838(5) 0.7952(5) 0.2065(5) 0.0376(13) Uani 0.8979(17) 1 d D . P A 1
H6A H 0.9994 0.7623 0.2658 0.056 Uiso 0.8979(17) 1 calc R U P A 1
H6B H 1.0506 0.7972 0.1914 0.056 Uiso 0.8979(17) 1 calc R U P A 1
H6C H 0.9683 0.8656 0.2271 0.056 Uiso 0.8979(17) 1 calc R U P A 1
P3 P 0.68234(11) 0.85664(10) 0.22208(11) 0.0245(3) Uani 0.8979(17) 1 d D . P A
1
C7 C 0.7118(6) 0.9636(4) 0.1734(6) 0.0356(13) Uani 0.8979(17) 1 d D . P A 1
H7A H 0.7868 0.9620 0.1728 0.053 Uiso 0.8979(17) 1 calc R U P A 1
H7B H 0.6523 0.9578 0.1000 0.053 Uiso 0.8979(17) 1 calc R U P A 1
H7C H 0.7122 1.0287 0.2211 0.053 Uiso 0.8979(17) 1 calc R U P A 1
C8 C 0.7814(6) 0.8889(6) 0.3648(5) 0.0388(14) Uani 0.8979(17) 1 d D . P A 1
H8A H 0.8599 0.8847 0.3733 0.058 Uiso 0.8979(17) 1 calc R U P A 1
H8B H 0.7759 0.9590 0.3990 0.058 Uiso 0.8979(17) 1 calc R U P A 1
H8C H 0.7618 0.8403 0.3992 0.058 Uiso 0.8979(17) 1 calc R U P A 1
C9 C 0.5425(5) 0.8677(5) 0.2196(6) 0.0364(13) Uani 0.8979(17) 1 d D . P A 1
H9A H 0.4834 0.8514 0.1446 0.055 Uiso 0.8979(17) 1 calc R U P A 1
H9B H 0.5272 0.8195 0.2566 0.055 Uiso 0.8979(17) 1 calc R U P A 1
H9C H 0.5413 0.9382 0.2564 0.055 Uiso 0.8979(17) 1 calc R U P A 1
P4 P 0.71954(12) 0.56348(11) 0.21102(12) 0.0266(3) Uani 0.8979(17) 1 d D . P A
1
C10 C 0.8594(5) 0.5775(5) 0.3254(5) 0.0359(13) Uani 0.8979(17) 1 d D . P A 1
H10A H 0.9196 0.5845 0.3020 0.054 Uiso 0.8979(17) 1 calc R U P A 1
H10B H 0.8683 0.6390 0.3818 0.054 Uiso 0.8979(17) 1 calc R U P A 1
H10C H 0.8656 0.5166 0.3540 0.054 Uiso 0.8979(17) 1 calc R U P A 1
C11 C 0.6172(5) 0.5513(5) 0.2653(5) 0.0327(12) Uani 0.8979(17) 1 d D . P A 1
H11A H 0.5390 0.5434 0.2077 0.049 Uiso 0.8979(17) 1 calc R U P A 1
H11B H 0.6273 0.4908 0.2949 0.049 Uiso 0.8979(17) 1 calc R U P A 1
H11C H 0.6300 0.6132 0.3227 0.049 Uiso 0.8979(17) 1 calc R U P A 1
C12 C 0.7026(5) 0.4368(4) 0.1229(5) 0.0313(12) Uani 0.8979(17) 1 d D . P A 1
H12A H 0.7556 0.4375 0.0904 0.047 Uiso 0.8979(17) 1 calc R U P A 1
H12B H 0.7193 0.3854 0.1652 0.047 Uiso 0.8979(17) 1 calc R U P A 1
H12C H 0.6235 0.4195 0.0658 0.047 Uiso 0.8979(17) 1 calc R U P A 1
P1' P 0.8821(9) 0.7620(9) 0.2865(8) 0.0228(3) Uani 0.1021(17) 1 d D . P A 2
C1' C 0.855(4) 0.850(3) 0.389(3) 0.0292(11) Uani 0.1021(17) 1 d D . P A 2
H1'1 H 0.7941 0.8162 0.3991 0.044 Uiso 0.1021(17) 1 calc R U P A 2
H1'2 H 0.9253 0.8683 0.4569 0.044 Uiso 0.1021(17) 1 calc R U P A 2
H1'3 H 0.8312 0.9122 0.3649 0.044 Uiso 0.1021(17) 1 calc R U P A 2
C2' C 0.995(3) 0.830(3) 0.273(4) 0.0295(11) Uani 0.1021(17) 1 d D . P A 2
H2'1 H 0.9652 0.8858 0.2380 0.044 Uiso 0.1021(17) 1 calc R U P A 2
H2'2 H 1.0586 0.8599 0.3445 0.044 Uiso 0.1021(17) 1 calc R U P A 2
H2'3 H 1.0226 0.7825 0.2287 0.044 Uiso 0.1021(17) 1 calc R U P A 2
C3' C 0.950(4) 0.663(3) 0.352(4) 0.0348(12) Uani 0.1021(17) 1 d D . P A 2
H3'1 H 1.0061 0.6384 0.3265 0.052 Uiso 0.1021(17) 1 d R U P A 2
H3'2 H 0.8910 0.6051 0.3337 0.052 Uiso 0.1021(17) 1 d R U P A 2
H3'3 H 0.9880 0.6914 0.4302 0.052 Uiso 0.1021(17) 1 d R U P A 2
P2' P 0.5502(9) 0.6796(9) 0.1619(9) 0.0248(3) Uani 0.1021(17) 1 d D . P A 2
C4' C 0.509(5) 0.802(2) 0.205(4) 0.0391(14) Uani 0.1021(17) 1 d D . P A 2
H4'1 H 0.4966 0.8421 0.1520 0.059 Uiso 0.1021(17) 1 calc R U P A 2
H4'2 H 0.4376 0.7904 0.2119 0.059 Uiso 0.1021(17) 1 calc R U P A 2
H4'3 H 0.5697 0.8401 0.2754 0.059 Uiso 0.1021(17) 1 calc R U P A 2
C5' C 0.571(5) 0.611(4) 0.263(3) 0.0392(14) Uani 0.1021(17) 1 d D . P A 2
H5'1 H 0.5937 0.5434 0.2429 0.059 Uiso 0.1021(17) 1 calc R U P A 2
H5'2 H 0.6314 0.6504 0.3331 0.059 Uiso 0.1021(17) 1 calc R U P A 2
H5'3 H 0.4993 0.6007 0.2696 0.059 Uiso 0.1021(17) 1 calc R U P A 2
C6' C 0.425(3) 0.608(3) 0.042(3) 0.0376(13) Uani 0.1021(17) 1 d D . P A 2
H6'1 H 0.4089 0.6421 -0.0167 0.056 Uiso 0.1021(17) 1 calc R U P A 2
H6'2 H 0.4393 0.5377 0.0198 0.056 Uiso 0.1021(17) 1 calc R U P A 2
H6'3 H 0.3584 0.6062 0.0577 0.056 Uiso 0.1021(17) 1 calc R U P A 2
P3' P 0.7301(10) 0.5426(8) 0.0213(9) 0.0245(3) Uani 0.1021(17) 1 d D . P A 2
C7' C 0.694(4) 0.431(3) 0.061(4) 0.0356(13) Uani 0.1021(17) 1 d D . P A 2
H7'1 H 0.6182 0.4330 0.0601 0.053 Uiso 0.1021(17) 1 calc R U P A 2
H7'2 H 0.6923 0.3676 0.0101 0.053 Uiso 0.1021(17) 1 calc R U P A 2
H7'3 H 0.7514 0.4320 0.1338 0.053 Uiso 0.1021(17) 1 calc R U P A 2
C8' C 0.631(3) 0.513(4) -0.1224(19) 0.0388(14) Uani 0.1021(17) 1 d D . P A 2
H8'1 H 0.5525 0.5179 -0.1310 0.058 Uiso 0.1021(17) 1 calc R U P A 2
H8'2 H 0.6518 0.5615 -0.1557 0.058 Uiso 0.1021(17) 1 calc R U P A 2
H8'3 H 0.6352 0.4425 -0.1575 0.058 Uiso 0.1021(17) 1 calc R U P A 2
C9' C 0.871(2) 0.530(4) 0.026(4) 0.0364(13) Uani 0.1021(17) 1 d D . P A 2
H9'1 H 0.8953 0.5883 0.0052 0.055 Uiso 0.1021(17) 1 calc R U P A 2
H9'2 H 0.9258 0.5299 0.0992 0.055 Uiso 0.1021(17) 1 calc R U P A 2
H9'3 H 0.8667 0.4655 -0.0246 0.055 Uiso 0.1021(17) 1 calc R U P A 2
P4' P 0.6939(10) 0.8343(8) 0.0343(9) 0.0266(3) Uani 0.1021(17) 1 d D . P A 2
C10' C 0.554(2) 0.825(4) -0.078(3) 0.0359(13) Uani 0.1021(17) 1 d D . P A 2
H10D H 0.4948 0.8242 -0.0531 0.054 Uiso 0.1021(17) 1 calc R U P A 2
H10E H 0.5521 0.8846 -0.1084 0.054 Uiso 0.1021(17) 1 calc R U P A 2
H10F H 0.5406 0.7616 -0.1340 0.054 Uiso 0.1021(17) 1 calc R U P A 2
C11' C 0.795(3) 0.835(4) -0.023(4) 0.0327(12) Uani 0.1021(17) 1 d D . P A 2
H11D H 0.7850 0.7675 -0.0712 0.049 Uiso 0.1021(17) 1 calc R U P A 2
H11E H 0.7801 0.8877 -0.0640 0.049 Uiso 0.1021(17) 1 calc R U P A 2
H11F H 0.8730 0.8512 0.0352 0.049 Uiso 0.1021(17) 1 calc R U P A 2
C12' C 0.718(4) 0.962(2) 0.122(4) 0.0313(12) Uani 0.1021(17) 1 d D . P A 2
H12D H 0.6659 0.9662 0.1550 0.047 Uiso 0.1021(17) 1 calc R U P A 2
H12E H 0.7978 0.9767 0.1779 0.047 Uiso 0.1021(17) 1 calc R U P A 2
H12F H 0.7049 1.0132 0.0788 0.047 Uiso 0.1021(17) 1 calc R U P A 2
C13 C 0.5270(4) 0.3673(3) 0.5051(4) 0.0169(8) Uani 1 1 d . . . . .
C14 C 0.6114(4) 0.3755(3) 0.6098(4) 0.0203(9) Uani 1 1 d . . . . .
H14 H 0.5924 0.3959 0.6684 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7232(4) 0.3547(3) 0.6316(4) 0.0236(9) Uani 1 1 d . . . . .
C16 C 0.7549(4) 0.3272(4) 0.5495(5) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.8308 0.3137 0.5640 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6727(4) 0.3196(4) 0.4437(5) 0.0280(11) Uani 1 1 d . . . . .
C18 C 0.5613(4) 0.3386(3) 0.4223(4) 0.0206(9) Uani 1 1 d . . . . .
H18 H 0.5069 0.3321 0.3497 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8095(4) 0.3686(4) 0.7468(5) 0.0323(11) Uani 1 1 d . . . . .
F1 F 0.8534(4) 0.4649(3) 0.7949(3) 0.0632(13) Uani 1 1 d . . . . .
F2 F 0.7664(4) 0.3369(5) 0.8061(4) 0.0728(16) Uani 1 1 d . . . . .
F3 F 0.8981(4) 0.3183(5) 0.7553(4) 0.088(2) Uani 1 1 d . . . . .
C20 C 0.7065(5) 0.2861(4) 0.3558(5) 0.0347(12) Uani 1 1 d . . . . .
F4 F 0.7276(4) 0.1883(3) 0.3414(4) 0.0501(10) Uani 1 1 d . . . . .
F5 F 0.8027(3) 0.3430(3) 0.3732(3) 0.0429(8) Uani 1 1 d . . . . .
F6 F 0.6256(3) 0.2942(3) 0.2591(3) 0.0474(9) Uani 1 1 d . . . . .
C21 C 0.4087(4) 0.5181(3) 0.4656(4) 0.0154(8) Uani 1 1 d . . . . .
C22 C 0.4750(4) 0.5961(3) 0.5592(4) 0.0218(9) Uani 1 1 d . . . . .
H22 H 0.5106 0.5784 0.6263 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4906(4) 0.6983(3) 0.5572(4) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.4378(4) 0.7282(3) 0.4616(4) 0.0182(8) Uani 1 1 d . . . . .
H24 H 0.4463 0.7983 0.4603 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3717(4) 0.6519(3) 0.3676(4) 0.0213(9) Uani 1 1 d . . . . .
C26 C 0.3599(4) 0.5490(3) 0.3706(4) 0.0186(8) Uani 1 1 d . . . . .
H26 H 0.3166 0.4983 0.3049 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5615(5) 0.7789(4) 0.6583(5) 0.0312(11) Uani 1 1 d . . . . .
F7 F 0.6017(4) 0.7440(3) 0.7476(3) 0.0579(12) Uani 1 1 d . . . . .
F9 F 0.5067(3) 0.8573(3) 0.6769(4) 0.0543(11) Uani 1 1 d . . . . .
F8 F 0.6546(3) 0.8219(3) 0.6561(3) 0.0401(8) Uani 1 1 d . . . . .
C28 C 0.3149(5) 0.6797(4) 0.2635(4) 0.0270(10) Uani 1 1 d . . . . .
F10 F 0.3160(3) 0.7816(2) 0.2744(3) 0.0400(8) Uani 1 1 d . . . . .
F11 F 0.3636(3) 0.6482(3) 0.1959(3) 0.0405(8) Uani 1 1 d . . . . .
F12 F 0.2056(3) 0.6369(3) 0.2083(3) 0.0495(9) Uani 1 1 d . . . . .
C29 C 0.2978(4) 0.3202(3) 0.3699(3) 0.0165(8) Uani 1 1 d . . . . .
C30 C 0.1903(4) 0.3503(3) 0.3154(4) 0.0217(9) Uani 1 1 d . . . . .
H30 H 0.1796 0.4197 0.3372 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0981(4) 0.2822(4) 0.2305(4) 0.0246(9) Uani 1 1 d . . . . .
C32 C 0.1095(4) 0.1793(4) 0.1971(4) 0.0277(10) Uani 1 1 d . . . . .
H32 H 0.0472 0.1323 0.1396 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2144(4) 0.1482(4) 0.2504(4) 0.0241(9) Uani 1 1 d D . . . .
C34 C 0.3068(4) 0.2168(3) 0.3335(4) 0.0192(8) Uani 1 1 d . . . . .
H34 H 0.3783 0.1926 0.3666 0.023 Uiso 1 1 calc R U . . .
C35 C -0.0156(5) 0.3171(5) 0.1768(5) 0.0372(13) Uani 1 1 d . . . . .
F13 F -0.0092(3) 0.4207(3) 0.1985(4) 0.0642(14) Uani 1 1 d . . . . .
F14 F -0.0632(3) 0.2859(4) 0.0696(3) 0.0531(10) Uani 1 1 d . . . . .
F15 F -0.0921(3) 0.2819(4) 0.2056(4) 0.0575(11) Uani 1 1 d . . . . .
C36 C 0.2271(5) 0.0366(4) 0.2202(4) 0.0337(11) Uani 1 1 d D U . . .
F16 F 0.1337(7) -0.0143(5) 0.1269(6) 0.0638(18) Uani 0.624(8) 1 d D U P B 1
F17 F 0.3162(7) 0.0194(5) 0.2077(9) 0.0595(18) Uani 0.624(8) 1 d D U P B 1
F18 F 0.2228(9) -0.0100(5) 0.2924(6) 0.0543(16) Uani 0.624(8) 1 d D U P B 1
F16' F 0.3410(9) 0.0189(9) 0.2687(12) 0.0638(18) Uani 0.376(8) 1 d D U P B 2
F17' F 0.1778(14) -0.0254(9) 0.2514(15) 0.0595(18) Uani 0.376(8) 1 d D U P B 2
F18' F 0.2026(14) -0.0007(7) 0.1193(8) 0.0543(16) Uani 0.376(8) 1 d D U P B 2
C37 C 0.3565(4) 0.3949(3) 0.5700(4) 0.0177(8) Uani 1 1 d . . . . .
C38 C 0.2760(4) 0.4570(4) 0.5829(4) 0.0252(9) Uani 1 1 d . . . . .
H38 H 0.2567 0.5101 0.5462 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2234(4) 0.4433(4) 0.6480(4) 0.0263(10) Uani 1 1 d . . . . .
C40 C 0.2546(4) 0.3709(4) 0.7077(4) 0.0274(10) Uani 1 1 d . . . . .
H40 H 0.2210 0.3629 0.7540 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3366(4) 0.3100(4) 0.6984(4) 0.0236(9) Uani 1 1 d . . . . .
C42 C 0.3832(4) 0.3192(3) 0.6281(4) 0.0186(8) Uani 1 1 d . . . . .
H42 H 0.4343 0.2732 0.6191 0.022 Uiso 1 1 calc R U . . .
C43 C 0.1353(5) 0.5099(5) 0.6555(5) 0.0339(11) Uani 1 1 d . . . . .
F19 F 0.0692(4) 0.4709(3) 0.6917(4) 0.0572(11) Uani 1 1 d . . . . .
F20 F 0.1833(4) 0.6032(3) 0.7217(5) 0.0696(15) Uani 1 1 d . . . . .
F21 F 0.0678(4) 0.5271(5) 0.5608(4) 0.0686(14) Uani 1 1 d . . . . .
C44 C 0.3727(5) 0.2338(4) 0.7653(5) 0.0310(11) Uani 1 1 d . . . . .
F22 F 0.2896(3) 0.1927(3) 0.7806(4) 0.0499(10) Uani 1 1 d . . . . .
F23 F 0.4556(5) 0.2777(5) 0.8633(4) 0.087(2) Uani 1 1 d . . . . .
F24 F 0.4114(5) 0.1551(4) 0.7212(5) 0.0793(18) Uani 1 1 d . . . . .
C45 C 0.1218(4) 0.0868(3) 0.8666(4) 0.0178(8) Uani 1 1 d . . . . .
C46 C 0.2318(4) 0.0565(3) 0.9077(4) 0.0244(9) Uani 1 1 d . . . . .
H46 H 0.2416 -0.0108 0.8771 0.029 Uiso 1 1 calc R U . . .
C47 C 0.3268(4) 0.1214(4) 0.9916(4) 0.0285(10) Uani 1 1 d . . . . .
C48 C 0.3181(4) 0.2230(4) 1.0330(4) 0.0263(10) Uani 1 1 d . . . . .
H48 H 0.3827 0.2679 1.0899 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2123(4) 0.2569(3) 0.9887(4) 0.0224(9) Uani 1 1 d . . . . .
C50 C 0.1160(4) 0.1900(3) 0.9081(4) 0.0185(8) Uani 1 1 d . . . . .
H50 H 0.0444 0.2153 0.8807 0.022 Uiso 1 1 calc R U . . .
C51 C 0.4408(5) 0.0854(5) 1.0369(6) 0.0406(14) Uani 1 1 d . . . . .
F25 F 0.4779(4) 0.0908(4) 1.1453(4) 0.0650(13) Uani 1 1 d . . . . .
F26 F 0.5243(3) 0.1434(3) 1.0371(4) 0.0500(9) Uani 1 1 d . . . . .
F27 F 0.4413(4) -0.0101(3) 0.9918(6) 0.092(2) Uani 1 1 d . . . . .
C52 C 0.2038(5) 0.3690(4) 1.0206(5) 0.0300(11) Uani 1 1 d . . . . .
F28 F 0.1128(4) 0.3857(3) 1.0373(5) 0.0603(13) Uani 1 1 d . . . . .
F29 F 0.2952(4) 0.4208(3) 1.1089(4) 0.0727(16) Uani 1 1 d . . . . .
F30 F 0.1956(4) 0.4154(3) 0.9441(4) 0.0541(11) Uani 1 1 d . . . . .
C53 C -0.1094(4) 0.0450(3) 0.7482(4) 0.0173(8) Uani 1 1 d . . . . .
C54 C -0.1991(4) 0.0463(3) 0.6498(4) 0.0181(8) Uani 1 1 d . . . . .
H54 H -0.1854 0.0358 0.5878 0.022 Uiso 1 1 calc R U . . .
C55 C -0.3090(4) 0.0627(3) 0.6389(4) 0.0224(9) Uani 1 1 d . . . . .
C56 C -0.3331(4) 0.0766(3) 0.7268(4) 0.0244(10) Uani 1 1 d . . . . .
H56 H -0.4078 0.0871 0.7193 0.029 Uiso 1 1 calc R U . . .
C57 C -0.2458(4) 0.0750(4) 0.8260(4) 0.0259(10) Uani 1 1 d . . . . .
C58 C -0.1358(4) 0.0591(4) 0.8368(4) 0.0214(9) Uani 1 1 d . . . . .
H58 H -0.0774 0.0578 0.9055 0.026 Uiso 1 1 calc R U . . .
C59 C -0.4031(4) 0.0558(4) 0.5291(4) 0.0273(10) Uani 1 1 d . . . . .
F31 F -0.4899(4) 0.1040(4) 0.5326(4) 0.0661(13) Uani 1 1 d . . . . .
F32 F -0.3705(3) 0.0944(3) 0.4664(3) 0.0467(9) Uani 1 1 d . . . . .
F33 F -0.4478(3) -0.0423(3) 0.4744(3) 0.0460(9) Uani 1 1 d . . . . .
C60 C -0.2724(5) 0.0830(5) 0.9216(5) 0.0362(13) Uani 1 1 d . . . . .
F34 F -0.3037(3) 0.1738(4) 0.9498(3) 0.0526(10) Uani 1 1 d . . . . .
F35 F -0.3578(4) 0.0101(4) 0.9003(3) 0.0664(15) Uani 1 1 d . . . . .
F36 F -0.1837(3) 0.0727(3) 1.0103(3) 0.0428(8) Uani 1 1 d . . . . .
C61 C 0.0047(4) -0.1083(3) 0.7784(4) 0.0156(8) Uani 1 1 d . . . . .
C62 C -0.0818(4) -0.1826(3) 0.6924(4) 0.0209(9) Uani 1 1 d . . . . .
H62 H -0.1328 -0.1617 0.6308 0.025 Uiso 1 1 calc R U . . .
C63 C -0.0957(4) -0.2846(4) 0.6938(4) 0.0231(9) Uani 1 1 d . . . . .
C64 C -0.0229(4) -0.3186(3) 0.7828(4) 0.0206(9) Uani 1 1 d . . . . .
H64 H -0.0309 -0.3888 0.7840 0.025 Uiso 1 1 calc R U . . .
C66 C 0.0735(4) -0.1430(3) 0.8678(4) 0.0203(9) Uani 1 1 d . . . . .
H66 H 0.1305 -0.0953 0.9296 0.024 Uiso 1 1 calc R U . . .
C65 C 0.0607(4) -0.2470(3) 0.8686(4) 0.0225(9) Uani 1 1 d . . . . .
C67 C -0.1904(5) -0.3609(4) 0.6033(5) 0.0324(11) Uani 1 1 d . . . . .
F37 F -0.2539(3) -0.3200(3) 0.5212(3) 0.0473(9) Uani 1 1 d . . . . .
F38 F -0.1526(3) -0.4422(3) 0.5617(3) 0.0507(10) Uani 1 1 d . . . . .
F39 F -0.2653(3) -0.3992(3) 0.6333(3) 0.0438(8) Uani 1 1 d . . . . .
C68 C 0.1460(5) -0.2783(4) 0.9652(4) 0.0284(10) Uani 1 1 d . . . . .
F40 F 0.1354(3) -0.3784(2) 0.9550(3) 0.0441(9) Uani 1 1 d . . . . .
F41 F 0.2557(3) -0.2465(3) 0.9891(3) 0.0460(9) Uani 1 1 d . . . . .
F42 F 0.1337(3) -0.2353(3) 1.0542(3) 0.0409(8) Uani 1 1 d . . . . .
C69 C 0.0425(4) 0.0039(4) 0.6610(4) 0.0210(9) Uani 1 1 d . . . . .
C70 C 0.0928(4) -0.0776(4) 0.6247(4) 0.0272(10) Uani 1 1 d . . . . .
H70 H 0.1048 -0.1335 0.6576 0.033 Uiso 1 1 calc R U . . .
C71 C 0.1259(4) -0.0803(4) 0.5429(4) 0.0288(10) Uani 1 1 d . . . . .
C72 C 0.1105(4) -0.0002(5) 0.4928(4) 0.0307(11) Uani 1 1 d . . . . .
H72 H 0.1338 -0.0013 0.4373 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0602(4) 0.0816(4) 0.5256(4) 0.0240(9) Uani 1 1 d . . . . .
C74 C 0.0260(4) 0.0833(3) 0.6073(4) 0.0184(8) Uani 1 1 d . . . . .
H74 H -0.0095 0.1397 0.6271 0.022 Uiso 1 1 calc R U . . .
C75 C 0.1800(5) -0.1712(5) 0.5109(5) 0.0381(13) Uani 1 1 d . . . . .
F43 F 0.2599(3) -0.1958(3) 0.5952(3) 0.0506(10) Uani 1 1 d . . . . .
F44 F 0.1011(4) -0.2559(3) 0.4562(4) 0.0515(10) Uani 1 1 d . . . . .
F45 F 0.2250(4) -0.1571(3) 0.4449(4) 0.0550(10) Uani 1 1 d . . . . .
C76 C 0.0350(4) 0.1632(4) 0.4653(4) 0.0269(10) Uani 1 1 d . . . . .
F46 F -0.0473(3) 0.1255(3) 0.3631(3) 0.0446(8) Uani 1 1 d . . . . .
F47 F 0.1264(3) 0.1986(3) 0.4552(3) 0.0386(8) Uani 1 1 d . . . . .
F48 F 0.0008(3) 0.2447(3) 0.5100(3) 0.0378(7) Uani 1 1 d . . . . .
B62 B 0.0145(4) 0.0087(4) 0.7644(4) 0.0163(9) Uani 1 1 d . . . . .
B76 B 0.3983(4) 0.3988(3) 0.4769(4) 0.0160(9) Uani 1 1 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
Zn1 P2' 2.263(10) . ?
Zn1 P2 2.3703(15) . ?
Zn1 P3 2.3726(14) . ?
Zn1 P4 2.3825(16) . ?
Zn1 P1 2.3895(14) . ?
Zn1 P3' 2.393(9) . ?
Zn1 P4' 2.407(10) . ?
Zn1 P1' 2.486(9) . ?
P1 C3 1.811(6) . ?
P1 C2 1.817(6) . ?
P1 C1 1.827(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P2 C5 1.808(7) . ?
P2 C4 1.813(6) . ?
P2 C6 1.813(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P3 C9 1.815(6) . ?
P3 C8 1.816(6) . ?
P3 C7 1.819(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
P4 C11 1.816(6) . ?
P4 C10 1.818(6) . ?
P4 C12 1.821(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
P1' C2' 1.811(17) . ?
P1' C3' 1.820(17) . ?
P1' C1' 1.821(17) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
P2' C5' 1.805(18) . ?
P2' C4' 1.806(18) . ?
P2' C6' 1.819(18) . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
P3' C9' 1.814(17) . ?
P3' C7' 1.827(17) . ?
P3' C8' 1.829(17) . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
P4' C11' 1.810(17) . ?
P4' C12' 1.813(17) . ?
P4' C10' 1.813(17) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C14 1.397(7) . ?
C13 C18 1.405(6) . ?
C13 B76 1.639(6) . ?
C14 C15 1.402(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(8) . ?
C15 C19 1.500(7) . ?
C16 C17 1.400(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(7) . ?
C17 C20 1.474(7) . ?
C18 H18 0.9500 . ?
C19 F1 1.306(7) . ?
C19 F2 1.319(8) . ?
C19 F3 1.326(7) . ?
C20 F4 1.339(7) . ?
C20 F5 1.345(6) . ?
C20 F6 1.355(8) . ?
C21 C26 1.383(6) . ?
C21 C22 1.402(6) . ?
C21 B76 1.651(6) . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(7) . ?
C23 C27 1.489(7) . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(6) . ?
C25 C28 1.478(7) . ?
C26 H26 0.9500 . ?
C27 F9 1.330(7) . ?
C27 F7 1.341(7) . ?
C27 F8 1.341(7) . ?
C28 F12 1.332(6) . ?
C28 F10 1.343(6) . ?
C28 F11 1.359(6) . ?
C29 C34 1.399(6) . ?
C29 C30 1.401(6) . ?
C29 B76 1.630(6) . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(7) . ?
C31 C35 1.491(7) . ?
C32 C33 1.378(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(7) . ?
C33 C36 1.500(7) . ?
C34 H34 0.9500 . ?
C35 F14 1.329(8) . ?
C35 F15 1.333(8) . ?
C35 F13 1.350(7) . ?
C36 F17 1.265(8) . ?
C36 F17' 1.290(11) . ?
C36 F18' 1.297(10) . ?
C36 F18 1.326(8) . ?
C36 F16 1.371(8) . ?
C36 F16' 1.396(11) . ?
C37 C42 1.403(6) . ?
C37 C38 1.405(6) . ?
C37 B76 1.633(7) . ?
C38 C39 1.397(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(8) . ?
C39 C43 1.497(7) . ?
C40 C41 1.395(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(7) . ?
C41 C44 1.495(7) . ?
C42 H42 0.9500 . ?
C43 F19 1.320(7) . ?
C43 F21 1.328(7) . ?
C43 F20 1.335(7) . ?
C44 F22 1.316(6) . ?
C44 F23 1.330(8) . ?
C44 F24 1.331(8) . ?
C45 C50 1.400(6) . ?
C45 C46 1.407(6) . ?
C45 B62 1.636(6) . ?
C46 C47 1.391(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(7) . ?
C47 C51 1.487(8) . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(7) . ?
C49 C52 1.496(7) . ?
C50 H50 0.9500 . ?
C51 F27 1.304(8) . ?
C51 F26 1.316(7) . ?
C51 F25 1.381(9) . ?
C52 F28 1.317(7) . ?
C52 F30 1.330(7) . ?
C52 F29 1.330(7) . ?
C53 C54 1.389(7) . ?
C53 C58 1.410(7) . ?
C53 B62 1.633(6) . ?
C54 C55 1.400(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(7) . ?
C55 C59 1.494(7) . ?
C56 C57 1.385(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(7) . ?
C57 C60 1.516(7) . ?
C58 H58 0.9500 . ?
C59 F32 1.320(7) . ?
C59 F31 1.331(7) . ?
C59 F33 1.342(6) . ?
C60 F34 1.329(8) . ?
C60 F36 1.334(8) . ?
C60 F35 1.344(7) . ?
C61 C66 1.391(7) . ?
C61 C62 1.409(6) . ?
C61 B62 1.634(6) . ?
C62 C63 1.382(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(7) . ?
C63 C67 1.490(7) . ?
C64 C65 1.374(7) . ?
C64 H64 0.9500 . ?
C66 C65 1.404(6) . ?
C66 H66 0.9500 . ?
C65 C68 1.504(7) . ?
C67 F38 1.333(6) . ?
C67 F39 1.345(7) . ?
C67 F37 1.349(7) . ?
C68 F40 1.317(6) . ?
C68 F42 1.343(6) . ?
C68 F41 1.350(7) . ?
C69 C70 1.405(6) . ?
C69 C74 1.410(7) . ?
C69 B62 1.639(6) . ?
C70 C71 1.388(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(8) . ?
C71 C75 1.506(8) . ?
C72 C73 1.388(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(7) . ?
C73 C76 1.492(7) . ?
C74 H74 0.9500 . ?
C75 F43 1.323(8) . ?
C75 F45 1.336(7) . ?
C75 F44 1.349(7) . ?
C76 F48 1.327(6) . ?
C76 F47 1.341(6) . ?
C76 F46 1.351(6) . ?

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
P2 Zn1 P3 108.18(5) . . ?
P2 Zn1 P4 109.66(5) . . ?
P3 Zn1 P4 112.66(5) . . ?
P2 Zn1 P1 110.75(5) . . ?
P3 Zn1 P1 109.84(5) . . ?
P4 Zn1 P1 105.76(5) . . ?
P2' Zn1 P3' 115.0(4) . . ?
P2' Zn1 P4' 113.9(4) . . ?
P3' Zn1 P4' 110.1(4) . . ?
P2' Zn1 P1' 111.1(4) . . ?
P3' Zn1 P1' 106.1(4) . . ?
P4' Zn1 P1' 99.2(4) . . ?
C3 P1 C2 105.1(3) . . ?
C3 P1 C1 106.1(3) . . ?
C2 P1 C1 104.1(3) . . ?
C3 P1 Zn1 115.4(2) . . ?
C2 P1 Zn1 113.1(2) . . ?
C1 P1 Zn1 112.1(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 P2 C4 104.7(3) . . ?
C5 P2 C6 105.3(3) . . ?
C4 P2 C6 104.4(3) . . ?
C5 P2 Zn1 115.5(2) . . ?
C4 P2 Zn1 114.0(2) . . ?
C6 P2 Zn1 112.0(2) . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 P3 C8 104.3(3) . . ?
C9 P3 C7 105.4(3) . . ?
C8 P3 C7 105.0(3) . . ?
C9 P3 Zn1 115.4(2) . . ?
C8 P3 Zn1 114.6(2) . . ?
C7 P3 Zn1 111.2(2) . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 P4 C10 104.8(3) . . ?
C11 P4 C12 104.8(3) . . ?
C10 P4 C12 105.4(3) . . ?
C11 P4 Zn1 115.0(2) . . ?
C10 P4 Zn1 113.4(2) . . ?
C12 P4 Zn1 112.4(2) . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2' P1' C3' 104.5(16) . . ?
C2' P1' C1' 106.3(16) . . ?
C3' P1' C1' 104.2(16) . . ?
C2' P1' Zn1 117.0(18) . . ?
C3' P1' Zn1 114.4(18) . . ?
C1' P1' Zn1 109.5(17) . . ?
P1' C1' H1'1 109.5 . . ?
P1' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
P1' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
P1' C2' H2'1 109.5 . . ?
P1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
P1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
P1' C3' H3'1 109.5 . . ?
P1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
P1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C5' P2' C4' 106.9(17) . . ?
C5' P2' C6' 105.6(17) . . ?
C4' P2' C6' 106.0(17) . . ?
C5' P2' Zn1 116.0(18) . . ?
C4' P2' Zn1 112.4(19) . . ?
C6' P2' Zn1 109.4(18) . . ?
P2' C4' H4'1 109.5 . . ?
P2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
P2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
P2' C5' H5'1 109.5 . . ?
P2' C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
P2' C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
P2' C6' H6'1 109.5 . . ?
P2' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
P2' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C9' P3' C7' 105.4(17) . . ?
C9' P3' C8' 105.0(17) . . ?
C7' P3' C8' 102.2(17) . . ?
C9' P3' Zn1 120.0(18) . . ?
C7' P3' Zn1 110.7(18) . . ?
C8' P3' Zn1 111.9(18) . . ?
P3' C7' H7'1 109.5 . . ?
P3' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
P3' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
P3' C8' H8'1 109.5 . . ?
P3' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
P3' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
P3' C9' H9'1 109.5 . . ?
P3' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
P3' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C11' P4' C12' 106.0(17) . . ?
C11' P4' C10' 104.8(17) . . ?
C12' P4' C10' 105.3(17) . . ?
C11' P4' Zn1 115.1(19) . . ?
C12' P4' Zn1 114.1(19) . . ?
C10' P4' Zn1 110.7(18) . . ?
P4' C10' H10D 109.5 . . ?
P4' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
P4' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
P4' C11' H11D 109.5 . . ?
P4' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
P4' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
P4' C12' H12D 109.5 . . ?
P4' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
P4' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 C18 116.0(4) . . ?
C14 C13 B76 123.9(4) . . ?
C18 C13 B76 119.9(4) . . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 C19 120.4(4) . . ?
C14 C15 C19 118.8(5) . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 C20 121.3(5) . . ?
C16 C17 C20 117.8(5) . . ?
C17 C18 C13 121.9(5) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
F1 C19 F2 106.3(6) . . ?
F1 C19 F3 105.5(5) . . ?
F2 C19 F3 106.7(6) . . ?
F1 C19 C15 112.2(4) . . ?
F2 C19 C15 113.2(4) . . ?
F3 C19 C15 112.4(5) . . ?
F4 C20 F5 105.5(4) . . ?
F4 C20 F6 106.3(5) . . ?
F5 C20 F6 105.6(5) . . ?
F4 C20 C17 113.7(5) . . ?
F5 C20 C17 112.3(5) . . ?
F6 C20 C17 112.7(5) . . ?
C26 C21 C22 115.9(4) . . ?
C26 C21 B76 125.9(4) . . ?
C22 C21 B76 118.2(4) . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 C27 118.3(4) . . ?
C22 C23 C27 120.7(5) . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 C28 119.7(4) . . ?
C26 C25 C28 119.7(4) . . ?
C21 C26 C25 122.6(4) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
F9 C27 F7 106.2(5) . . ?
F9 C27 F8 105.0(4) . . ?
F7 C27 F8 105.3(5) . . ?
F9 C27 C23 113.6(5) . . ?
F7 C27 C23 114.0(4) . . ?
F8 C27 C23 112.0(5) . . ?
F12 C28 F10 106.9(4) . . ?
F12 C28 F11 105.3(4) . . ?
F10 C28 F11 105.3(4) . . ?
F12 C28 C25 111.8(4) . . ?
F10 C28 C25 113.3(4) . . ?
F11 C28 C25 113.6(4) . . ?
C34 C29 C30 115.4(4) . . ?
C34 C29 B76 123.4(4) . . ?
C30 C29 B76 120.8(4) . . ?
C31 C30 C29 122.6(4) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 C35 118.7(4) . . ?
C30 C31 C35 120.6(4) . . ?
C33 C32 C31 117.6(4) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 C34 121.7(4) . . ?
C32 C33 C36 118.7(4) . . ?
C34 C33 C36 119.6(5) . . ?
C33 C34 C29 122.1(4) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
F14 C35 F15 105.6(5) . . ?
F14 C35 F13 104.6(5) . . ?
F15 C35 F13 107.8(6) . . ?
F14 C35 C31 113.6(5) . . ?
F15 C35 C31 112.1(5) . . ?
F13 C35 C31 112.6(4) . . ?
F17' C36 F18' 109.7(9) . . ?
F17 C36 F18 109.4(7) . . ?
F17 C36 F16 107.9(6) . . ?
F18 C36 F16 103.0(6) . . ?
F17' C36 F16' 101.5(10) . . ?
F18' C36 F16' 100.1(9) . . ?
F17 C36 C33 115.2(5) . . ?
F17' C36 C33 116.0(6) . . ?
F18' C36 C33 115.1(6) . . ?
F18 C36 C33 110.2(5) . . ?
F16 C36 C33 110.4(5) . . ?
F16' C36 C33 112.3(6) . . ?
C42 C37 C38 116.2(4) . . ?
C42 C37 B76 122.4(4) . . ?
C38 C37 B76 120.6(4) . . ?
C39 C38 C37 122.2(5) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 C43 120.1(5) . . ?
C38 C39 C43 119.5(5) . . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 C44 120.7(4) . . ?
C40 C41 C44 118.4(4) . . ?
C41 C42 C37 121.7(4) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
F19 C43 F21 107.8(5) . . ?
F19 C43 F20 106.4(5) . . ?
F21 C43 F20 105.1(6) . . ?
F19 C43 C39 113.1(5) . . ?
F21 C43 C39 112.0(5) . . ?
F20 C43 C39 112.0(5) . . ?
F22 C44 F23 105.9(5) . . ?
F22 C44 F24 105.9(5) . . ?
F23 C44 F24 107.5(6) . . ?
F22 C44 C41 113.6(4) . . ?
F23 C44 C41 111.1(5) . . ?
F24 C44 C41 112.3(5) . . ?
C50 C45 C46 115.6(4) . . ?
C50 C45 B62 123.8(4) . . ?
C46 C45 B62 120.0(4) . . ?
C47 C46 C45 122.3(4) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 C51 121.1(5) . . ?
C48 C47 C51 118.3(5) . . ?
C49 C48 C47 118.1(4) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C48 C49 C50 121.1(4) . . ?
C48 C49 C52 119.2(4) . . ?
C50 C49 C52 119.5(4) . . ?
C49 C50 C45 122.1(4) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
F27 C51 F26 108.7(6) . . ?
F27 C51 F25 105.7(6) . . ?
F26 C51 F25 102.6(5) . . ?
F27 C51 C47 114.0(5) . . ?
F26 C51 C47 114.4(5) . . ?
F25 C51 C47 110.5(6) . . ?
F28 C52 F30 105.9(5) . . ?
F28 C52 F29 107.5(5) . . ?
F30 C52 F29 105.3(5) . . ?
F28 C52 C49 112.9(4) . . ?
F30 C52 C49 111.5(4) . . ?
F29 C52 C49 113.2(5) . . ?
C54 C53 C58 116.1(4) . . ?
C54 C53 B62 125.1(4) . . ?
C58 C53 B62 117.8(4) . . ?
C53 C54 C55 122.3(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C56 C55 C54 120.7(4) . . ?
C56 C55 C59 120.0(4) . . ?
C54 C55 C59 119.1(5) . . ?
C55 C56 C57 118.5(4) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
C56 C57 C58 120.7(5) . . ?
C56 C57 C60 119.2(5) . . ?
C58 C57 C60 119.9(5) . . ?
C57 C58 C53 121.7(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
F32 C59 F31 106.2(5) . . ?
F32 C59 F33 105.2(5) . . ?
F31 C59 F33 106.4(5) . . ?
F32 C59 C55 114.2(4) . . ?
F31 C59 C55 112.6(5) . . ?
F33 C59 C55 111.7(4) . . ?
F34 C60 F36 105.7(4) . . ?
F34 C60 F35 107.4(5) . . ?
F36 C60 F35 106.1(6) . . ?
F34 C60 C57 111.9(5) . . ?
F36 C60 C57 113.6(4) . . ?
F35 C60 C57 111.7(4) . . ?
C66 C61 C62 115.7(4) . . ?
C66 C61 B62 126.6(4) . . ?
C62 C61 B62 117.7(4) . . ?
C63 C62 C61 122.7(4) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 C67 121.7(5) . . ?
C64 C63 C67 117.8(4) . . ?
C65 C64 C63 117.8(4) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C61 C66 C65 121.5(4) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C64 C65 C66 121.7(5) . . ?
C64 C65 C68 120.9(4) . . ?
C66 C65 C68 117.3(4) . . ?
F38 C67 F39 105.8(4) . . ?
F38 C67 F37 107.0(5) . . ?
F39 C67 F37 105.3(4) . . ?
F38 C67 C63 112.7(4) . . ?
F39 C67 C63 112.8(5) . . ?
F37 C67 C63 112.6(4) . . ?
F40 C68 F42 106.1(4) . . ?
F40 C68 F41 107.8(4) . . ?
F42 C68 F41 105.2(5) . . ?
F40 C68 C65 113.6(4) . . ?
F42 C68 C65 110.9(4) . . ?
F41 C68 C65 112.7(4) . . ?
C70 C69 C74 115.1(4) . . ?
C70 C69 B62 121.5(4) . . ?
C74 C69 B62 123.2(4) . . ?
C71 C70 C69 123.2(5) . . ?
C71 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
C72 C71 C70 120.5(5) . . ?
C72 C71 C75 120.8(5) . . ?
C70 C71 C75 118.7(5) . . ?
C71 C72 C73 118.3(5) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C72 C73 C74 120.9(5) . . ?
C72 C73 C76 118.1(5) . . ?
C74 C73 C76 120.8(4) . . ?
C73 C74 C69 122.0(4) . . ?
C73 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
F43 C75 F45 108.8(5) . . ?
F43 C75 F44 105.9(6) . . ?
F45 C75 F44 105.5(5) . . ?
F43 C75 C71 112.6(5) . . ?
F45 C75 C71 112.9(5) . . ?
F44 C75 C71 110.7(5) . . ?
F48 C76 F47 106.7(4) . . ?
F48 C76 F46 107.4(4) . . ?
F47 C76 F46 105.2(4) . . ?
F48 C76 C73 114.1(4) . . ?
F47 C76 C73 112.1(4) . . ?
F46 C76 C73 110.9(4) . . ?
C53 B62 C61 104.1(3) . . ?
C53 B62 C45 112.2(3) . . ?
C61 B62 C45 113.4(4) . . ?
C53 B62 C69 114.4(4) . . ?
C61 B62 C69 108.0(3) . . ?
C45 B62 C69 104.8(3) . . ?
C29 B76 C37 102.6(3) . . ?
C29 B76 C13 113.3(3) . . ?
C37 B76 C13 113.9(4) . . ?
C29 B76 C21 113.4(4) . . ?
C37 B76 C21 109.8(3) . . ?
C13 B76 C21 104.0(3) . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
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data_om1076
_database_code_depnum_ccdc_archive 'CCDC 1032398'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-10 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         'C42 H30 N6 Zn2, 2(C32 H12 B F24), 4(C H2 Cl2)'
_chemical_formula_sum            'C110 H62 B2 Cl8 F48 N6 Zn2'
_chemical_formula_weight         2815.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.1012(5)
_cell_length_b                   16.1231(5)
_cell_length_c                   24.7275(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.147(3)
_cell_angle_gamma                90
_cell_volume                     5885.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    9037
_cell_measurement_theta_min      3.6420
_cell_measurement_theta_max      69.7730

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    3.311
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      116(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_reflns_number            25281
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_max         74.929
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11758
_reflns_number_gt                8576
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1737P)²+5.4040P] 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         11758
_refine_ls_number_parameters     889
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.3105
_refine_ls_wR_factor_gt          0.2819
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_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 0.47754(6) 0.06424(4) 0.47828(3) 0.0719(3) Uani 1 1 d . . . . .
C1 C 0.3419(5) 0.1020(4) 0.4621(3) 0.0828(16) Uani 1 1 d . . . . .
N2 N 0.2658(4) 0.1170(3) 0.4542(2) 0.0828(13) Uani 1 1 d D . . . .
C3 C 0.1729(4) 0.1356(4) 0.4405(3) 0.077(3) Uani 0.640(10) 1 d DG U P A 1
C4 C 0.1405(5) 0.2162(4) 0.4311(3) 0.094(3) Uani 0.640(10) 1 d G U P A 1
H4 H 0.1817 0.2609 0.4317 0.113 Uiso 0.640(10) 1 calc R U P A 1
C5 C 0.0479(6) 0.2314(4) 0.4210(4) 0.108(3) Uani 0.640(10) 1 d G U P A 1
H5 H 0.0258 0.2864 0.4145 0.129 Uiso 0.640(10) 1 calc R U P A 1
C6 C -0.0124(4) 0.1660(6) 0.4202(4) 0.114(4) Uani 0.640(10) 1 d G U P A 1
H6 H -0.0757 0.1764 0.4132 0.137 Uiso 0.640(10) 1 calc R U P A 1
C7 C 0.0200(5) 0.0855(5) 0.4296(4) 0.115(4) Uani 0.640(10) 1 d G U P A 1
H7 H -0.0212 0.0408 0.4290 0.138 Uiso 0.640(10) 1 calc R U P A 1
C8 C 0.1126(5) 0.0703(4) 0.4398(4) 0.094(3) Uani 0.640(10) 1 d G U P A 1
H8 H 0.1347 0.0152 0.4462 0.112 Uiso 0.640(10) 1 calc R U P A 1
C3' C 0.1819(6) 0.1311(8) 0.4540(6) 0.079(5) Uani 0.360(10) 1 d DG U P A 2
C4' C 0.1292(8) 0.0997(7) 0.4891(5) 0.086(5) Uani 0.360(10) 1 d G U P A 2
H4' H 0.1548 0.0620 0.5177 0.103 Uiso 0.360(10) 1 calc R U P A 2
C5' C 0.0390(8) 0.1234(8) 0.4824(5) 0.096(5) Uani 0.360(10) 1 d G U P A 2
H5' H 0.0030 0.1019 0.5063 0.115 Uiso 0.360(10) 1 calc R U P A 2
C6' C 0.0016(6) 0.1785(8) 0.4406(6) 0.083(5) Uani 0.360(10) 1 d G U P A 2
H6' H -0.0601 0.1947 0.4360 0.100 Uiso 0.360(10) 1 calc R U P A 2
C7' C 0.0542(9) 0.2099(8) 0.4055(5) 0.085(6) Uiso 0.360(10) 1 d G . P A 2
H7' H 0.0286 0.2476 0.3769 0.103 Uiso 0.360(10) 1 calc R U P A 2
C8' C 0.1444(8) 0.1862(8) 0.4122(5) 0.085(5) Uiso 0.360(10) 1 d G . P A 2
H8' H 0.1804 0.2077 0.3882 0.103 Uiso 0.360(10) 1 calc R U P A 2
C9 C 0.4971(5) 0.0861(3) 0.3972(2) 0.0770(15) Uani 1 1 d . . . . .
N10 N 0.5112(3) 0.0881(3) 0.35295(17) 0.0706(11) Uani 1 1 d . . . . .
C11 C 0.5280(4) 0.0884(3) 0.2993(2) 0.0634(11) Uani 1 1 d . . . . .
C12 C 0.6097(5) 0.1134(6) 0.2902(3) 0.112(3) Uani 1 1 d . . . . .
H12 H 0.6567 0.1297 0.3203 0.135 Uiso 1 1 calc R U . . .
C13 C 0.6234(5) 0.1150(7) 0.2370(3) 0.121(3) Uani 1 1 d . . . . .
H13 H 0.6795 0.1342 0.2302 0.146 Uiso 1 1 calc R U . . .
C14 C 0.5573(4) 0.0891(4) 0.1938(2) 0.0759(14) Uani 1 1 d . . . . .
H14 H 0.5677 0.0885 0.1572 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4772(4) 0.0644(4) 0.2039(2) 0.0771(15) Uani 1 1 d . . . . .
H15 H 0.4306 0.0470 0.1739 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4615(4) 0.0638(4) 0.2564(2) 0.0770(15) Uani 1 1 d . . . . .
H16 H 0.4045 0.0463 0.2629 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5316(4) 0.1786(3) 0.5108(2) 0.0731(14) Uani 1 1 d . . . . .
N18 N 0.5694(3) 0.2389(3) 0.52659(16) 0.0665(10) Uani 1 1 d . . . . .
C19 C 0.6143(3) 0.3144(3) 0.54150(17) 0.0597(10) Uani 1 1 d . . . . .
C20 C 0.5796(3) 0.3844(3) 0.5139(2) 0.0636(11) Uani 1 1 d . . . . .
H20 H 0.5259 0.3822 0.4858 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6240(4) 0.4581(3) 0.5277(3) 0.0743(13) Uani 1 1 d . . . . .
H21 H 0.6000 0.5075 0.5094 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7019(4) 0.4616(4) 0.5670(2) 0.0736(13) Uani 1 1 d . . . . .
H22 H 0.7323 0.5129 0.5760 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7363(4) 0.3895(4) 0.5939(2) 0.0756(14) Uani 1 1 d . . . . .
H23 H 0.7909 0.3915 0.6212 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6930(4) 0.3162(3) 0.58188(19) 0.0685(12) Uani 1 1 d . . . . .
H24 H 0.7162 0.2669 0.6008 0.082 Uiso 1 1 calc R U . . .
B1 B 0.7698(3) 0.3938(3) 0.35690(17) 0.0438(9) Uani 1 1 d . . . . .
C25 C 0.7649(2) 0.4951(2) 0.36119(16) 0.0460(8) Uani 1 1 d . . . . .
C26 C 0.7787(3) 0.5456(3) 0.3176(2) 0.0583(10) Uani 1 1 d . . . . .
H26 H 0.7968 0.5206 0.2868 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7667(3) 0.6313(3) 0.3179(3) 0.0719(14) Uani 1 1 d D . . . .
C28 C 0.7810(4) 0.6808(4) 0.2704(3) 0.118(3) Uani 1 1 d D . . . .
F29 F 0.7019(5) 0.6760(6) 0.2244(3) 0.145(3) Uani 0.665(6) 1 d D . P B 1
F30 F 0.8377(6) 0.6502(5) 0.2418(3) 0.109(3) Uani 0.665(6) 1 d D . P B 1
F31 F 0.7914(8) 0.7571(4) 0.2726(3) 0.131(3) Uani 0.665(6) 1 d D . P B 1
F29' F 0.8679(8) 0.7220(11) 0.2943(5) 0.145(3) Uani 0.335(6) 1 d D . P B 2
F30' F 0.7340(11) 0.7504(9) 0.2687(6) 0.109(3) Uani 0.335(6) 1 d D . P B 2
F31' F 0.7908(17) 0.6474(9) 0.2281(6) 0.131(3) Uani 0.335(6) 1 d D . P B 2
C32 C 0.7411(3) 0.6701(3) 0.3625(3) 0.0676(13) Uani 1 1 d . . . . .
H32 H 0.7338 0.7286 0.3631 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7266(3) 0.6216(3) 0.4058(2) 0.0553(10) Uani 1 1 d . . . . .
C34 C 0.6946(4) 0.6608(3) 0.4523(3) 0.0709(13) Uani 1 1 d . . . . .
F35 F 0.7015(3) 0.74349(18) 0.45311(17) 0.0946(11) Uani 1 1 d . . . . .
F36 F 0.6065(2) 0.6443(2) 0.45028(18) 0.0953(11) Uani 1 1 d . . . . .
F37 F 0.7392(3) 0.6334(2) 0.50168(14) 0.0907(10) Uani 1 1 d . . . . .
C38 C 0.7389(2) 0.5355(2) 0.40522(17) 0.0460(8) Uani 1 1 d . . . . .
H38 H 0.7291 0.5036 0.4358 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8506(2) 0.3629(2) 0.32575(15) 0.0454(8) Uani 1 1 d . . . . .
C40 C 0.9323(2) 0.4070(2) 0.33075(15) 0.0456(8) Uani 1 1 d . . . . .
H40 H 0.9389 0.4586 0.3497 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0035(3) 0.3773(3) 0.30883(18) 0.0528(9) Uani 1 1 d D . . . .
C42 C 1.0909(3) 0.4235(3) 0.3163(2) 0.0608(11) Uani 1 1 d D . . . .
F43 F 1.0876(3) 0.5012(2) 0.3333(2) 0.0763(11) Uani 0.828(7) 1 d D . P C 1
F44 F 1.1200(5) 0.4342(5) 0.2692(3) 0.122(3) Uani 0.828(7) 1 d D . P C 1
F45 F 1.1560(3) 0.3899(3) 0.3525(3) 0.124(3) Uani 0.828(7) 1 d D . P C 1
F43' F 1.1492(11) 0.3851(12) 0.2946(10) 0.0763(11) Uani 0.172(7) 1 d D . P C 2
F44' F 1.1242(17) 0.429(2) 0.3701(6) 0.122(3) Uani 0.172(7) 1 d D . P C 2
F45' F 1.0753(14) 0.4977(10) 0.3013(15) 0.124(3) Uani 0.172(7) 1 d D . P C 2
C46 C 0.9972(3) 0.3018(4) 0.2814(2) 0.0710(14) Uani 1 1 d . . . . .
H46 H 1.0456 0.2815 0.2660 0.085 Uiso 1 1 calc R U . . .
C47 C 0.9181(3) 0.2571(4) 0.2772(3) 0.0785(16) Uani 1 1 d D . . . .
C48 C 0.9117(4) 0.1720(5) 0.2517(3) 0.125(4) Uani 1 1 d D . . . .
F49 F 0.9431(7) 0.1794(5) 0.2010(4) 0.135(3) Uani 0.580(6) 1 d D U P D 1
F50 F 0.9749(7) 0.1207(6) 0.2766(4) 0.117(3) Uani 0.580(6) 1 d D U P D 1
F51 F 0.8352(5) 0.1429(5) 0.2340(5) 0.106(3) Uani 0.580(6) 1 d D U P D 1
F49' F 0.8668(10) 0.1153(6) 0.2847(5) 0.135(3) Uani 0.420(6) 1 d D U P D 2
F50' F 0.8531(9) 0.1649(8) 0.2080(5) 0.117(3) Uani 0.420(6) 1 d D U P D 2
F51' F 0.9831(7) 0.1288(8) 0.2539(6) 0.106(3) Uani 0.420(6) 1 d D U P D 2
C52 C 0.8466(3) 0.2865(3) 0.2993(2) 0.0606(11) Uani 1 1 d . . . . .
H52 H 0.7938 0.2534 0.2963 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7988(2) 0.3490(2) 0.41736(15) 0.0420(7) Uani 1 1 d . . . . .
C54 C 0.7664(3) 0.2707(2) 0.42781(17) 0.0485(8) Uani 1 1 d . . . . .
H54 H 0.7201 0.2458 0.4007 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8001(3) 0.2279(3) 0.4769(2) 0.0603(10) Uani 1 1 d . . . . .
C56 C 0.7670(5) 0.1411(4) 0.4845(3) 0.0854(16) Uani 1 1 d . . . . .
F57 F 0.8282(4) 0.0853(2) 0.4806(4) 0.166(3) Uani 1 1 d . . . . .
F58 F 0.7502(3) 0.1296(3) 0.53422(18) 0.1121(14) Uani 1 1 d . . . . .
F59 F 0.6897(3) 0.1231(3) 0.44943(18) 0.1136(15) Uani 1 1 d . . . . .
C60 C 0.8684(3) 0.2614(3) 0.51690(19) 0.0622(11) Uani 1 1 d . . . . .
H60 H 0.8923 0.2318 0.5500 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9014(3) 0.3390(3) 0.50773(16) 0.0524(9) Uani 1 1 d . . . . .
C62 C 0.9774(3) 0.3765(4) 0.54925(19) 0.0687(13) Uani 1 1 d . . . . .
F63 F 1.0529(2) 0.3796(4) 0.53134(17) 0.1225(17) Uani 1 1 d . . . . .
F64 F 0.9918(3) 0.3405(3) 0.59723(15) 0.131(2) Uani 1 1 d . . . . .
F65 F 0.9637(3) 0.4554(3) 0.55845(16) 0.1071(13) Uani 1 1 d . . . . .
C66 C 0.8663(2) 0.3818(2) 0.45888(15) 0.0425(7) Uani 1 1 d . . . . .
H66 H 0.8895 0.4354 0.4538 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6681(3) 0.3667(3) 0.32348(17) 0.0519(9) Uani 1 1 d . . . . .
C68 C 0.5964(3) 0.3613(3) 0.35065(18) 0.0550(10) Uani 1 1 d . . . . .
H68 H 0.6082 0.3687 0.3896 0.066 Uiso 1 1 calc R U . . .
C69 C 0.5082(3) 0.3454(4) 0.3227(2) 0.0667(13) Uani 1 1 d D . . . .
C70 C 0.4336(3) 0.3410(4) 0.3545(2) 0.0798(17) Uani 1 1 d D . . . .
F71 F 0.4365(2) 0.4102(3) 0.38777(16) 0.0798(10) Uani 0.895(5) 1 d D . P E 1
F72 F 0.4441(3) 0.2797(3) 0.3897(3) 0.119(2) Uani 0.895(5) 1 d D . P E 1
F73 F 0.3524(2) 0.3464(5) 0.3230(2) 0.120(2) Uani 0.895(5) 1 d D . P E 1
F71' F 0.3839(18) 0.2672(13) 0.3405(13) 0.0798(10) Uani 0.105(5) 1 d D . P E 2
F72' F 0.3655(19) 0.3940(19) 0.338(2) 0.119(2) Uani 0.105(5) 1 d D . P E 2
F73' F 0.4497(19) 0.339(3) 0.4070(14) 0.120(2) Uani 0.105(5) 1 d D . P E 2
C74 C 0.4870(3) 0.3340(4) 0.2659(2) 0.0703(14) Uani 1 1 d . . . . .
H74 H 0.4267 0.3228 0.2468 0.084 Uiso 1 1 calc R U . . .
C75 C 0.5565(3) 0.3394(3) 0.23829(18) 0.0652(12) Uani 1 1 d D . . . .
C76 C 0.5367(3) 0.3312(4) 0.1764(2) 0.0790(16) Uani 1 1 d D . . . .
C77 C 0.6457(3) 0.3572(3) 0.26602(18) 0.0591(11) Uani 1 1 d . . . . .
H77 H 0.6916 0.3629 0.2453 0.071 Uiso 1 1 calc R U . . .
F77 F 0.5286(4) 0.4003(3) 0.15081(15) 0.0979(15) Uani 0.874(5) 1 d D . P F 1
F78 F 0.4631(3) 0.2831(3) 0.15746(15) 0.0909(12) Uani 0.874(5) 1 d D . P F 1
F79 F 0.6024(3) 0.2883(3) 0.15856(14) 0.0881(12) Uani 0.874(5) 1 d D . P F 1
F77' F 0.537(2) 0.2647(11) 0.1484(9) 0.0979(15) Uani 0.126(5) 1 d D . P F 2
F78' F 0.5958(16) 0.3778(17) 0.1517(8) 0.0909(12) Uani 0.126(5) 1 d D . P F 2
F79' F 0.4590(15) 0.3722(18) 0.1486(8) 0.0881(12) Uani 0.126(5) 1 d D . P F 2
Cl1 Cl 0.2933(2) 0.42264(16) 0.13961(16) 0.1602(12) Uani 0.5 1 d D . P G 1
Cl2 Cl 0.1124(4) 0.3713(3) 0.0787(2) 0.153(2) Uani 0.591(5) 1 d D . P G 1
C78 C 0.1778(9) 0.4192(14) 0.1370(8) 0.150(6) Uiso 0.591(5) 1 d D . P G 1
H78A H 0.1557 0.4767 0.1388 0.180 Uiso 0.591(5) 1 calc R U P G 1
H78B H 0.1677 0.3897 0.1703 0.180 Uiso 0.591(5) 1 calc R U P G 1
Cl1' Cl 0.2933(2) 0.42264(16) 0.13961(16) 0.1602(12) Uani 0.5 1 d D . P G 2
Cl2' Cl 0.1624(4) 0.5476(4) 0.1409(3) 0.124(2) Uani 0.409(5) 1 d D . P G 2
C78' C 0.2185(17) 0.4616(14) 0.1744(11) 0.150(6) Uiso 0.409(5) 1 d D . P G 2
H78C H 0.2506 0.4778 0.2121 0.180 Uiso 0.409(5) 1 calc R U P G 2
H78D H 0.1736 0.4184 0.1781 0.180 Uiso 0.409(5) 1 calc R U P G 2
Cl3 Cl 0.7535(3) 0.0430(3) 0.65681(12) 0.1044(14) Uani 0.581(11) 1 d D . P H 1
Cl4 Cl 0.9270(5) 0.1156(5) 0.64976(18) 0.147(2) Uani 0.581(11) 1 d D . P H 1
C79 C 0.8852(16) 0.009(2) 0.675(2) 0.36(3) Uiso 0.581(11) 1 d D . P H 1
H79A H 0.9081 -0.0012 0.7153 0.432 Uiso 0.581(11) 1 calc R U P H 1
H79B H 0.8984 -0.0393 0.6535 0.432 Uiso 0.581(11) 1 calc R U P H 1
Cl3' Cl 0.8272(12) 0.0380(5) 0.6648(4) 0.179(6) Uani 0.419(11) 1 d D . P H 2
Cl4' Cl 0.9754(9) 0.1158(5) 0.6349(4) 0.149(4) Uani 0.419(11) 1 d D . P H 2
C79' C 0.884(3) 0.151(3) 0.679(3) 0.36(3) Uiso 0.419(11) 1 d D . P H 2
H79C H 0.8441 0.1970 0.6618 0.432 Uiso 0.419(11) 1 calc R U P H 2
H79D H 0.9102 0.1625 0.7182 0.432 Uiso 0.419(11) 1 calc R U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.093(7) . ?
Zn1 C17 2.106(5) . ?
Zn1 C9 2.118(6) . ?
Zn1 Zn1 2.3659(14) 3_656 ?
C1 N2 1.150(8) . ?
N2 C3' 1.287(10) . ?
N2 C3 1.405(8) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C3' C4' 1.3900 . ?
C3' C8' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' H4' 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9500 . ?
C6' C7' 1.3900 . ?
C6' H6' 0.9500 . ?
C7' C8' 1.3900 . ?
C7' H7' 0.9500 . ?
C8' H8' 0.9500 . ?
C9 N10 1.157(7) . ?
N10 C11 1.401(7) . ?
C11 C16 1.357(7) . ?
C11 C12 1.361(9) . ?
C12 C13 1.375(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N18 1.153(7) . ?
N18 C19 1.405(6) . ?
C19 C20 1.366(7) . ?
C19 C24 1.383(7) . ?
C20 C21 1.370(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.354(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
B1 C53 1.635(6) . ?
B1 C25 1.638(6) . ?
B1 C67 1.642(5) . ?
B1 C39 1.651(5) . ?
C25 C38 1.394(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9500 . ?
C27 C32 1.392(8) . ?
C27 C28 1.473(8) . ?
C28 F31' 1.214(12) . ?
C28 F31 1.239(9) . ?
C28 F30 1.316(8) . ?
C28 F30' 1.323(11) . ?
C28 F29 1.469(9) . ?
C28 F29' 1.479(11) . ?
C32 C33 1.380(7) . ?
C32 H32 0.9500 . ?
C33 C38 1.402(5) . ?
C33 C34 1.479(7) . ?
C34 F35 1.338(6) . ?
C34 F37 1.339(7) . ?
C34 F36 1.347(7) . ?
C38 H38 0.9500 . ?
C39 C52 1.390(6) . ?
C39 C40 1.407(5) . ?
C40 C41 1.387(6) . ?
C40 H40 0.9500 . ?
C41 C46 1.388(6) . ?
C41 C42 1.493(6) . ?
C42 F45' 1.260(12) . ?
C42 F43' 1.282(12) . ?
C42 F45 1.300(6) . ?
C42 F44' 1.321(13) . ?
C42 F43 1.325(6) . ?
C42 F44 1.338(6) . ?
C46 C47 1.380(7) . ?
C46 H46 0.9500 . ?
C47 C52 1.392(7) . ?
C47 C48 1.504(8) . ?
C48 F51 1.239(8) . ?
C48 F50' 1.249(10) . ?
C48 F51' 1.274(11) . ?
C48 F50 1.314(10) . ?
C48 F49 1.435(9) . ?
C48 F49' 1.482(11) . ?
C52 H52 0.9500 . ?
C53 C66 1.391(5) . ?
C53 C54 1.397(5) . ?
C54 C55 1.396(6) . ?
C54 H54 0.9500 . ?
C55 C60 1.379(6) . ?
C55 C56 1.511(7) . ?
C56 F57 1.308(8) . ?
C56 F58 1.320(8) . ?
C56 F59 1.331(8) . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.395(5) . ?
C61 C62 1.497(6) . ?
C62 F64 1.298(6) . ?
C62 F63 1.309(7) . ?
C62 F65 1.316(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(6) . ?
C67 C77 1.398(6) . ?
C68 C69 1.390(6) . ?
C68 H68 0.9500 . ?
C69 C74 1.385(7) . ?
C69 C70 1.506(7) . ?
C70 F73' 1.27(4) . ?
C70 F72 1.306(7) . ?
C70 F73 1.309(6) . ?
C70 F72' 1.334(16) . ?
C70 F71 1.381(6) . ?
C70 F71' 1.411(15) . ?
C74 C75 1.370(7) . ?
C74 H74 0.9500 . ?
C75 C77 1.406(6) . ?
C75 C76 1.502(7) . ?
C76 F77 1.274(7) . ?
C76 F77' 1.276(13) . ?
C76 F78 1.355(6) . ?
C76 F79 1.357(6) . ?
C76 F79' 1.395(13) . ?
C76 F78' 1.402(14) . ?
C77 H77 0.9500 . ?
Cl1 C78 1.733(13) . ?
Cl2 C78 1.746(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
Cl1' C78' 1.680(16) . ?
Cl2' C78' 1.740(16) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
Cl3 C79 2.02(3) . ?
Cl4 C79 1.98(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl3' C79' 2.01(3) . ?
Cl4' C79' 2.01(3) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?

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 Zn1 C17 95.9(2) . . ?
C1 Zn1 C9 95.5(3) . . ?
C17 Zn1 C9 95.5(2) . . ?
C1 Zn1 Zn1 121.15(19) . 3_656 ?
C17 Zn1 Zn1 122.83(15) . 3_656 ?
C9 Zn1 Zn1 119.47(16) . 3_656 ?
N2 C1 Zn1 175.0(6) . . ?
C1 N2 C3' 170.3(9) . . ?
C1 N2 C3 176.0(7) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N2 122.6(5) . . ?
C8 C3 N2 117.3(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N2 C3' C4' 128.8(10) . . ?
N2 C3' C8' 111.2(10) . . ?
C4' C3' C8' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C3' C8' H8' 120.0 . . ?
N10 C9 Zn1 171.6(5) . . ?
C9 N10 C11 178.7(5) . . ?
C16 C11 C12 120.3(5) . . ?
C16 C11 N10 119.1(5) . . ?
C12 C11 N10 120.5(5) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 119.5(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N18 C17 Zn1 172.7(6) . . ?
C17 N18 C19 175.5(5) . . ?
C20 C19 C24 121.7(5) . . ?
C20 C19 N18 118.2(4) . . ?
C24 C19 N18 120.1(5) . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 118.6(5) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
C53 B1 C25 112.9(3) . . ?
C53 B1 C67 112.6(3) . . ?
C25 B1 C67 104.3(3) . . ?
C53 B1 C39 102.2(3) . . ?
C25 B1 C39 112.3(3) . . ?
C67 B1 C39 112.9(3) . . ?
C38 C25 C26 116.2(4) . . ?
C38 C25 B1 122.7(4) . . ?
C26 C25 B1 120.9(4) . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C32 C27 C26 120.5(4) . . ?
C32 C27 C28 120.0(5) . . ?
C26 C27 C28 119.5(5) . . ?
F31 C28 F30 107.8(8) . . ?
F31' C28 F30' 120.7(12) . . ?
F31 C28 F29 99.3(7) . . ?
F30 C28 F29 94.5(7) . . ?
F31' C28 C27 120.7(9) . . ?
F31 C28 C27 122.8(7) . . ?
F30 C28 C27 116.5(5) . . ?
F30' C28 C27 108.5(7) . . ?
F29 C28 C27 110.9(5) . . ?
F31' C28 F29' 106.5(12) . . ?
F30' C28 F29' 93.3(11) . . ?
C27 C28 F29' 101.1(7) . . ?
C33 C32 C27 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C27 C32 H32 120.8 . . ?
C32 C33 C38 120.7(4) . . ?
C32 C33 C34 119.5(4) . . ?
C38 C33 C34 119.7(4) . . ?
F35 C34 F37 106.9(5) . . ?
F35 C34 F36 105.7(4) . . ?
F37 C34 F36 105.8(5) . . ?
F35 C34 C33 113.6(5) . . ?
F37 C34 C33 112.6(4) . . ?
F36 C34 C33 111.7(4) . . ?
C25 C38 C33 122.0(4) . . ?
C25 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
C52 C39 C40 116.0(3) . . ?
C52 C39 B1 121.6(4) . . ?
C40 C39 B1 121.8(3) . . ?
C41 C40 C39 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C46 121.0(4) . . ?
C40 C41 C42 121.2(4) . . ?
C46 C41 C42 117.8(4) . . ?
F45' C42 F43' 116.0(16) . . ?
F45' C42 F44' 104.1(16) . . ?
F43' C42 F44' 107.6(14) . . ?
F45 C42 F43 104.4(5) . . ?
F45 C42 F44 108.3(5) . . ?
F43 C42 F44 101.3(5) . . ?
F45' C42 C41 109.3(10) . . ?
F43' C42 C41 112.0(8) . . ?
F45 C42 C41 113.4(4) . . ?
F44' C42 C41 107.1(10) . . ?
F43 C42 C41 114.8(4) . . ?
F44 C42 C41 113.6(4) . . ?
C47 C46 C41 117.6(4) . . ?
C47 C46 H46 121.2 . . ?
C41 C46 H46 121.2 . . ?
C46 C47 C52 121.6(4) . . ?
C46 C47 C48 119.0(4) . . ?
C52 C47 C48 119.3(5) . . ?
F50' C48 F51' 115.2(9) . . ?
F51 C48 F50 117.2(9) . . ?
F51 C48 F49 100.2(7) . . ?
F50 C48 F49 96.9(7) . . ?
F50' C48 F49' 95.5(9) . . ?
F51' C48 F49' 96.9(10) . . ?
F51 C48 C47 117.8(6) . . ?
F50' C48 C47 114.7(8) . . ?
F51' C48 C47 120.1(6) . . ?
F50 C48 C47 113.7(6) . . ?
F49 C48 C47 106.7(6) . . ?
F49' C48 C47 109.1(6) . . ?
C39 C52 C47 121.8(4) . . ?
C39 C52 H52 119.1 . . ?
C47 C52 H52 119.1 . . ?
C66 C53 C54 116.0(3) . . ?
C66 C53 B1 121.4(3) . . ?
C54 C53 B1 122.1(3) . . ?
C55 C54 C53 122.0(4) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C60 C55 C54 120.7(4) . . ?
C60 C55 C56 119.4(5) . . ?
C54 C55 C56 119.7(4) . . ?
F57 C56 F58 104.4(6) . . ?
F57 C56 F59 109.7(6) . . ?
F58 C56 F59 105.2(5) . . ?
F57 C56 C55 111.8(5) . . ?
F58 C56 C55 112.3(5) . . ?
F59 C56 C55 112.9(5) . . ?
C55 C60 C61 118.5(4) . . ?
C55 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C66 120.4(4) . . ?
C60 C61 C62 120.3(4) . . ?
C66 C61 C62 119.3(4) . . ?
F64 C62 F63 109.6(5) . . ?
F64 C62 F65 106.1(5) . . ?
F63 C62 F65 101.7(5) . . ?
F64 C62 C61 113.8(4) . . ?
F63 C62 C61 112.3(4) . . ?
F65 C62 C61 112.5(4) . . ?
C53 C66 C61 122.4(4) . . ?
C53 C66 H66 118.8 . . ?
C61 C66 H66 118.8 . . ?
C68 C67 C77 115.9(4) . . ?
C68 C67 B1 120.9(3) . . ?
C77 C67 B1 122.8(4) . . ?
C69 C68 C67 122.2(4) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C74 C69 C68 121.5(5) . . ?
C74 C69 C70 119.0(4) . . ?
C68 C69 C70 119.5(4) . . ?
F72 C70 F73 114.5(6) . . ?
F73' C70 F72' 107(2) . . ?
F72 C70 F71 103.3(5) . . ?
F73 C70 F71 102.1(5) . . ?
F73' C70 F71' 102(2) . . ?
F72' C70 F71' 97.4(17) . . ?
F73' C70 C69 122.1(15) . . ?
F72 C70 C69 112.6(5) . . ?
F73 C70 C69 113.4(5) . . ?
F72' C70 C69 114.9(16) . . ?
F71 C70 C69 109.8(5) . . ?
F71' C70 C69 109.3(11) . . ?
C75 C74 C69 117.3(4) . . ?
C75 C74 H74 121.4 . . ?
C69 C74 H74 121.4 . . ?
C74 C75 C77 121.7(4) . . ?
C74 C75 C76 119.5(4) . . ?
C77 C75 C76 118.7(4) . . ?
F77 C76 F78 110.0(5) . . ?
F77 C76 F79 106.5(5) . . ?
F78 C76 F79 101.5(4) . . ?
F77' C76 F79' 103.3(15) . . ?
F77' C76 F78' 98.0(15) . . ?
F79' C76 F78' 94.4(14) . . ?
F77 C76 C75 114.0(5) . . ?
F77' C76 C75 127.1(12) . . ?
F78 C76 C75 112.0(5) . . ?
F79 C76 C75 111.9(4) . . ?
F79' C76 C75 115.2(9) . . ?
F78' C76 C75 112.8(9) . . ?
C67 C77 C75 121.4(4) . . ?
C67 C77 H77 119.3 . . ?
C75 C77 H77 119.3 . . ?
Cl1 C78 Cl2 115.8(11) . . ?
Cl1 C78 H78A 108.3 . . ?
Cl2 C78 H78A 108.3 . . ?
Cl1 C78 H78B 108.3 . . ?
Cl2 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
Cl1' C78' Cl2' 111.5(13) . . ?
Cl1' C78' H78C 109.3 . . ?
Cl2' C78' H78C 109.3 . . ?
Cl1' C78' H78D 109.3 . . ?
Cl2' C78' H78D 109.3 . . ?
H78C C78' H78D 108.0 . . ?
Cl4 C79 Cl3 93.1(17) . . ?
Cl4 C79 H79A 113.1 . . ?
Cl3 C79 H79A 113.1 . . ?
Cl4 C79 H79B 113.1 . . ?
Cl3 C79 H79B 113.1 . . ?
H79A C79 H79B 110.5 . . ?
Cl4' C79' Cl3' 88.1(18) . . ?
Cl4' C79' H79C 114.0 . . ?
Cl3' C79' H79C 114.0 . . ?
Cl4' C79' H79D 114.0 . . ?
Cl3' C79' H79D 114.0 . . ?
H79C C79' H79D 111.2 . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.086

