####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C:\sadsq_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1409618'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H81 Br2 F18 N15 O22 Zn5'
_chemical_formula_weight         2805.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   23.023(4)
_cell_length_b                   23.023(4)
_cell_length_c                   16.459(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7555(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.206
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 duo'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36252
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         58.297
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.767
_reflns_number_total             6994
_reflns_number_gt                4289
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1950P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6994
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2957
_refine_ls_wR_factor_gt          0.2711
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.68094(6) 0.00717(5) 0.25673(6) 0.0850(4) Uani 1 1 d . . . . .
O1 O 0.4602(4) 0.1192(4) 0.1582(6) 0.139(3) Uani 1 1 d . . . . .
Zn2 Zn 0.6667 0.3333 0.50235(9) 0.0811(6) Uani 1 3 d S T P . .
O7 O 0.7387(4) -0.0260(4) 0.3170(5) 0.133(2) Uani 1 1 d . . . . .
C2 C 0.5273(5) 0.1623(4) 0.1457(7) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.5435 0.2020 0.1815 0.120 Uiso 1 1 calc R U . . .
H2B H 0.5355 0.1778 0.0886 0.120 Uiso 1 1 calc R U . . .
C3 C 0.5635(4) 0.1252(4) 0.1646(5) 0.083(2) Uani 1 1 d . . . . .
C4 C 0.6135(5) 0.1508(4) 0.2200(5) 0.084(2) Uani 1 1 d . . . . .
H4 H 0.6258 0.1923 0.2458 0.101 Uiso 1 1 calc R U . . .
Zn5 Zn 0.6667 0.3333 -0.00540(9) 0.0684(5) Uani 1 3 d S T P . .
C5 C 0.6475(4) 0.1156(4) 0.2395(4) 0.0724(19) Uani 1 1 d . . . . .
O6 O 0.6667 0.3333 -0.2506(2) 0.0270(11) Uani 1 3 d S T P . .
N6 N 0.6303(3) 0.0565(3) 0.2064(3) 0.0708(15) Uani 1 1 d . . . . .
C7 C 0.5798(4) 0.0313(4) 0.1521(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.5668 -0.0108 0.1277 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5463(4) 0.0646(4) 0.1307(5) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.5109 0.0452 0.0920 0.102 Uiso 1 1 calc R U . . .
C9 C 0.7027(4) 0.1409(4) 0.2989(4) 0.078(2) Uani 1 1 d . . . . .
N10 N 0.7270(4) 0.1008(3) 0.3177(4) 0.0863(18) Uani 1 1 d . . . . .
C11 C 0.7765(6) 0.1200(6) 0.3702(6) 0.116(3) Uani 1 1 d . . . . .
H11 H 0.7921 0.0901 0.3846 0.139 Uiso 1 1 calc R U . . .
C12 C 0.8068(6) 0.1850(6) 0.4053(7) 0.121(4) Uani 1 1 d . . . . .
H12 H 0.8432 0.1991 0.4421 0.146 Uiso 1 1 calc R U . . .
C13 C 0.7834(5) 0.2261(5) 0.3860(6) 0.105(3) Uani 1 1 d . . . . .
C14 C 0.7311(5) 0.2061(4) 0.3320(4) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.7147 0.2352 0.3174 0.105 Uiso 1 1 calc R U . . .
C15 C 0.8161(5) 0.2987(5) 0.4185(6) 0.110(3) Uani 1 1 d . . . . .
H15A H 0.7843 0.3158 0.4148 0.132 Uiso 1 1 calc R U . . .
H15B H 0.8296 0.3006 0.4760 0.132 Uiso 1 1 calc R U . . .
O16 O 0.8695(4) 0.3350(3) 0.3722(4) 0.111(2) Uani 1 1 d . . . . .
C17 C 0.4946(5) 0.0915(5) 0.3831(5) 0.088(2) Uani 1 1 d . . . . .
C18 C 0.4672(5) 0.0328(5) 0.3423(5) 0.096(3) Uani 1 1 d . . . . .
H18 H 0.4300 0.0210 0.3074 0.115 Uiso 1 1 calc R U . . .
C19 C 0.4923(5) -0.0106(5) 0.3502(6) 0.103(3) Uani 1 1 d . . . . .
H19 H 0.4719 -0.0521 0.3218 0.123 Uiso 1 1 calc R U . . .
C20 C 0.5467(5) 0.0068(5) 0.3994(5) 0.086(2) Uani 1 1 d . . . . .
C21 C 0.5738(5) 0.0652(5) 0.4370(4) 0.085(2) Uani 1 1 d . . . . .
H21 H 0.6120 0.0774 0.4702 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5505(5) 0.1088(5) 0.4311(4) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.5720 0.1503 0.4594 0.103 Uiso 1 1 calc R U . . .
C23 C 0.5703(7) -0.0441(6) 0.4108(5) 0.118(4) Uani 1 1 d . . . . .
H23A H 0.6088 -0.0258 0.4488 0.141 Uiso 1 1 calc R U . . .
H23B H 0.5336 -0.0859 0.4345 0.141 Uiso 1 1 calc R U . . .
N24 N 0.5905(4) -0.0588(4) 0.3310(4) 0.0862(19) Uani 1 1 d . . . . .
C25 C 0.5513(5) -0.1148(5) 0.2965(5) 0.091(2) Uani 1 1 d . . . . .
H25 H 0.5114 -0.1471 0.3229 0.109 Uiso 1 1 calc R U . . .
C26 C 0.5681(5) -0.1287(4) 0.2170(5) 0.084(2) Uani 1 1 d . . . . .
N27 N 0.6258(3) -0.0805(3) 0.1881(3) 0.0770(16) Uani 1 1 d . . . . .
C28 C 0.6475(5) -0.0861(4) 0.1140(5) 0.092(3) Uani 1 1 d . . . . .
C29 C 0.6119(7) -0.1413(5) 0.0660(6) 0.113(3) Uani 1 1 d . . . . .
H29 H 0.6284 -0.1440 0.0141 0.135 Uiso 1 1 calc R U . . .
C30 C 0.5509(7) -0.1937(6) 0.0945(7) 0.120(4) Uani 1 1 d . . . . .
H30 H 0.5250 -0.2326 0.0623 0.144 Uiso 1 1 calc R U . . .
C31 C 0.5288(5) -0.1873(4) 0.1722(7) 0.103(3) Uani 1 1 d . . . . .
H31 H 0.4879 -0.2223 0.1938 0.124 Uiso 1 1 calc R U . . .
C32 C 0.7131(6) -0.0294(5) 0.0925(6) 0.115(3) Uani 1 1 d . . . . .
H32 H 0.7335 -0.0295 0.0424 0.138 Uiso 1 1 calc R U . . .
N33 N 0.7423(4) 0.0195(4) 0.1406(6) 0.114(3) Uani 1 1 d . . . . .
C34 C 0.8135(6) 0.0719(5) 0.1248(10) 0.150(5) Uani 1 1 d . . . . .
H34A H 0.8260 0.0661 0.0690 0.180 Uiso 1 1 calc R U . . .
H34B H 0.8431 0.0657 0.1632 0.180 Uiso 1 1 calc R U . . .
C35 C 0.8249(7) 0.1422(5) 0.1339(8) 0.118(4) Uani 1 1 d . . . . .
C36 C 0.8828(10) 0.1864(8) 0.1629(12) 0.182(7) Uani 1 1 d . . . . .
H36 H 0.9120 0.1715 0.1826 0.218 Uiso 1 1 calc R U . . .
C37 C 0.9042(9) 0.2549(7) 0.1665(12) 0.188(8) Uani 1 1 d . . . . .
H37 H 0.9495 0.2869 0.1788 0.225 Uiso 1 1 calc R U . . .
C38 C 0.8569(6) 0.2745(5) 0.1513(7) 0.118(3) Uani 1 1 d . . . . .
C39 C 0.7945(5) 0.2273(5) 0.1246(5) 0.103(3) Uani 1 1 d . . . . .
H39 H 0.7616 0.2393 0.1120 0.124 Uiso 1 1 calc R U . . .
C40 C 0.7804(6) 0.1611(5) 0.1162(7) 0.118(4) Uani 1 1 d . . . . .
H40 H 0.7374 0.1283 0.0970 0.141 Uiso 1 1 calc R U . . .
O1A O 0.6783(3) 0.2582(3) 0.5379(3) 0.0863(15) Uani 1 1 d . . . . .
C2A C 0.7034(4) 0.2586(4) 0.6063(5) 0.082(2) Uani 1 1 d . . . . .
O3A O 0.7278(3) 0.3026(3) 0.6586(3) 0.0798(14) Uani 1 1 d . . . . .
C4A C 0.7055(6) 0.1948(5) 0.6245(5) 0.098(3) Uani 1 1 d . . . . .
F5A F 0.7205(6) 0.1875(4) 0.6936(4) 0.198(4) Uani 1 1 d . . . . .
F6A F 0.7399(9) 0.1847(7) 0.5783(8) 0.302(9) Uani 1 1 d . . . . .
F7A F 0.6490(7) 0.1436(4) 0.6133(9) 0.303(10) Uani 1 1 d . . . . .
O1B O 0.6315(3) 0.2388(3) -0.0367(3) 0.0967(17) Uani 1 1 d . . . . .
C2B C 0.6261(4) 0.2149(4) -0.1042(5) 0.079(2) Uani 1 1 d . . . . .
O3B O 0.6407(3) 0.2399(3) -0.1706(3) 0.0940(16) Uani 1 1 d . . . . .
C4B C 0.5970(5) 0.1381(5) -0.1031(5) 0.094(3) Uani 1 1 d . . . . .
F5B F 0.5795(4) 0.1098(3) -0.1763(3) 0.142(2) Uani 1 1 d . . . . .
F6B F 0.5395(3) 0.1075(2) -0.0596(3) 0.1124(17) Uani 1 1 d . . . . .
F7B F 0.6379(4) 0.1220(3) -0.0641(5) 0.142(2) Uani 1 1 d . . . . .
Br3 Br 0.6667 0.3333 0.35848(8) 0.0914(5) Uani 1 3 d S T P . .
Br4 Br 0.6667 0.3333 0.13634(8) 0.0941(5) Uani 1 3 d S T P . .


_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 O7 2.085(7) . ?
Zn1 N27 2.098(6) . ?
Zn1 N10 2.120(7) . ?
Zn1 N6 2.158(6) . ?
Zn1 N24 2.229(7) . ?
Zn1 N33 2.309(8) . ?
O1 C38 1.347(12) 3_665 ?
O1 C2 1.373(11) . ?
Zn2 O1A 1.967(6) . ?
Zn2 O1A 1.967(6) 2_655 ?
Zn2 O1A 1.967(6) 3_665 ?
Zn2 Br3 2.368(2) . ?
C2 C3 1.494(12) . ?
C3 C4 1.351(12) . ?
C3 C8 1.365(12) . ?
C4 C5 1.414(11) . ?
Zn5 O1B 1.973(5) . ?
Zn5 O1B 1.973(5) 2_655 ?
Zn5 O1B 1.973(5) 3_665 ?
Zn5 Br4 2.333(2) . ?
C5 N6 1.331(9) . ?
C5 C9 1.473(11) . ?
N6 C7 1.346(10) . ?
C7 C8 1.378(11) . ?
C9 N10 1.334(10) . ?
C9 C14 1.413(11) . ?
N10 C11 1.319(12) . ?
C11 C12 1.420(15) . ?
C12 C13 1.342(15) . ?
C13 C14 1.379(13) . ?
C13 C15 1.545(13) . ?
C15 O16 1.328(11) . ?
O16 C17 1.375(10) 2_655 ?
C17 C18 1.350(12) . ?
C17 O16 1.375(10) 3_665 ?
C17 C22 1.388(12) . ?
C18 C19 1.388(14) . ?
C19 C20 1.372(13) . ?
C20 C21 1.319(12) . ?
C20 C23 1.529(12) . ?
C21 C22 1.358(12) . ?
C23 N24 1.489(10) . ?
N24 C25 1.280(11) . ?
C25 C26 1.444(12) . ?
C26 N27 1.322(10) . ?
C26 C31 1.402(12) . ?
N27 C28 1.347(10) . ?
C28 C29 1.367(13) . ?
C28 C32 1.462(14) . ?
C29 C30 1.397(16) . ?
C30 C31 1.411(15) . ?
C32 N33 1.261(13) . ?
N33 C34 1.494(14) . ?
C34 C35 1.513(16) . ?
C35 C40 1.329(17) . ?
C35 C36 1.299(19) . ?
C36 C37 1.399(18) . ?
C37 C38 1.396(17) . ?
C38 O1 1.347(12) 2_655 ?
C38 C39 1.370(14) . ?
C39 C40 1.396(14) . ?
O1A C2A 1.265(9) . ?
C2A O3A 1.230(9) . ?
C2A C4A 1.523(13) . ?
C4A F6A 1.201(12) . ?
C4A F5A 1.224(10) . ?
C4A F7A 1.258(13) . ?
O1B C2B 1.219(9) . ?
C2B O3B 1.202(9) . ?
C2B C4B 1.546(12) . ?
C4B F6B 1.351(11) . ?
C4B F5B 1.334(10) . ?
C4B F7B 1.337(11) . ?

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
O7 Zn1 N27 95.4(3) . . ?
O7 Zn1 N10 93.5(3) . . ?
N27 Zn1 N10 171.1(3) . . ?
O7 Zn1 N6 170.4(3) . . ?
N27 Zn1 N6 94.2(2) . . ?
N10 Zn1 N6 76.9(3) . . ?
O7 Zn1 N24 92.2(3) . . ?
N27 Zn1 N24 74.3(3) . . ?
N10 Zn1 N24 104.8(3) . . ?
N6 Zn1 N24 90.2(2) . . ?
O7 Zn1 N33 88.6(3) . . ?
N27 Zn1 N33 73.2(3) . . ?
N10 Zn1 N33 107.7(3) . . ?
N6 Zn1 N33 94.4(3) . . ?
N24 Zn1 N33 147.5(3) . . ?
C38 O1 C2 118.6(9) 3_665 . ?
O1A Zn2 O1A 111.56(14) . 2_655 ?
O1A Zn2 O1A 111.56(14) . 3_665 ?
O1A Zn2 O1A 111.56(14) 2_655 3_665 ?
O1A Zn2 Br3 107.29(15) . . ?
O1A Zn2 Br3 107.29(15) 2_655 . ?
O1A Zn2 Br3 107.29(15) 3_665 . ?
O1 C2 C3 107.7(7) . . ?
C4 C3 C8 118.1(8) . . ?
C4 C3 C2 119.2(8) . . ?
C8 C3 C2 122.6(8) . . ?
C3 C4 C5 119.9(8) . . ?
O1B Zn5 O1B 113.45(14) . 2_655 ?
O1B Zn5 O1B 113.45(14) . 3_665 ?
O1B Zn5 O1B 113.45(14) 2_655 3_665 ?
O1B Zn5 Br4 105.12(17) . . ?
O1B Zn5 Br4 105.12(17) 2_655 . ?
O1B Zn5 Br4 105.12(17) 3_665 . ?
N6 C5 C4 121.8(7) . . ?
N6 C5 C9 115.6(7) . . ?
C4 C5 C9 122.6(7) . . ?
C5 N6 C7 117.6(7) . . ?
C5 N6 Zn1 114.8(5) . . ?
C7 N6 Zn1 127.3(5) . . ?
N6 C7 C8 122.3(7) . . ?
C7 C8 C3 120.4(8) . . ?
N10 C9 C14 121.0(8) . . ?
N10 C9 C5 117.2(7) . . ?
C14 C9 C5 121.7(8) . . ?
C11 N10 C9 120.8(8) . . ?
C11 N10 Zn1 124.0(7) . . ?
C9 N10 Zn1 115.2(5) . . ?
N10 C11 C12 120.4(10) . . ?
C13 C12 C11 119.3(10) . . ?
C12 C13 C14 120.6(9) . . ?
C12 C13 C15 122.1(10) . . ?
C14 C13 C15 117.2(10) . . ?
C13 C14 C9 117.8(9) . . ?
O16 C15 C13 106.2(8) . . ?
C15 O16 C17 120.9(7) . 2_655 ?
C18 C17 O16 116.8(8) . 3_665 ?
C18 C17 C22 118.3(8) . . ?
O16 C17 C22 124.8(9) 3_665 . ?
C17 C18 C19 121.2(9) . . ?
C20 C19 C18 119.6(9) . . ?
C21 C20 C19 118.2(8) . . ?
C21 C20 C23 123.6(10) . . ?
C19 C20 C23 118.1(10) . . ?
C20 C21 C22 123.9(9) . . ?
C21 C22 C17 118.7(9) . . ?
N24 C23 C20 109.7(7) . . ?
C25 N24 C23 118.5(8) . . ?
C25 N24 Zn1 113.0(5) . . ?
C23 N24 Zn1 128.4(7) . . ?
N24 C25 C26 119.5(8) . . ?
N27 C26 C31 120.9(8) . . ?
N27 C26 C25 114.1(8) . . ?
C31 C26 C25 125.0(9) . . ?
C26 N27 C28 120.7(7) . . ?
C26 N27 Zn1 119.0(5) . . ?
C28 N27 Zn1 120.3(6) . . ?
N27 C28 C29 122.2(9) . . ?
N27 C28 C32 113.6(8) . . ?
C29 C28 C32 124.1(9) . . ?
C28 C29 C30 119.0(9) . . ?
C31 C30 C29 118.2(9) . . ?
C30 C31 C26 118.9(9) . . ?
N33 C32 C28 119.8(8) . . ?
C32 N33 C34 119.5(9) . . ?
C32 N33 Zn1 112.9(6) . . ?
C34 N33 Zn1 126.9(8) . . ?
N33 C34 C35 112.3(10) . . ?
C40 C35 C36 118.8(12) . . ?
C40 C35 C34 125.4(13) . . ?
C36 C35 C34 115.7(14) . . ?
C35 C36 C37 122.9(16) . . ?
C36 C37 C38 117.8(14) . . ?
O1 C38 C39 126.8(11) 2_655 . ?
O1 C38 C37 114.3(11) 2_655 . ?
C39 C38 C37 118.6(11) . . ?
C38 C39 C40 118.5(12) . . ?
C35 C40 C39 122.5(12) . . ?
C2A O1A Zn2 121.4(5) . . ?
O3A C2A O1A 130.5(8) . . ?
O3A C2A C4A 115.8(7) . . ?
O1A C2A C4A 113.7(7) . . ?
F6A C4A F5A 107.6(13) . . ?
F6A C4A F7A 101.4(13) . . ?
F5A C4A F7A 103.8(10) . . ?
F6A C4A C2A 113.8(8) . . ?
F5A C4A C2A 117.5(7) . . ?
F7A C4A C2A 111.1(10) . . ?
C2B O1B Zn5 129.0(5) . . ?
O3B C2B O1B 132.2(8) . . ?
O3B C2B C4B 114.7(7) . . ?
O1B C2B C4B 113.1(7) . . ?
F6B C4B F5B 104.3(8) . . ?
F6B C4B F7B 104.1(7) . . ?
F5B C4B F7B 112.4(8) . . ?
F6B C4B C2B 110.8(7) . . ?
F5B C4B C2B 113.6(7) . . ?
F7B C4B C2B 111.1(8) . . ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.106

_shelxl_version_number           2014-3



_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
