# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1878262'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "'C46 H47 B F24 N4 Zn"
_chemical_formula_sum            'C46 H47 B F24 N4 Zn'
_chemical_formula_weight         1188.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6025(3)
_cell_length_b                   17.6868(4)
_cell_length_c                   22.9841(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.6760(10)
_cell_angle_gamma                90
_cell_volume                     5112.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.94

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.543
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            38629
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8977
_reflns_number_gt                7009
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0823P)²+10.1162P] 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         8977
_refine_ls_number_parameters     809
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.6587(4) 0.3308(3) 0.0975(3) 0.0712(15) Uani 1 1 d . . . . .
H1A H 0.709653 0.361629 0.121978 0.085 Uiso 1 1 calc R U . . .
H1B H 0.658747 0.349815 0.057030 0.085 Uiso 1 1 calc R U . . .
C2 C 0.5546(5) 0.3397(3) 0.1180(3) 0.0812(18) Uani 1 1 d . . . . .
H2A H 0.532201 0.393044 0.112363 0.097 Uiso 1 1 calc R U . . .
H2B H 0.557723 0.329056 0.160353 0.097 Uiso 1 1 calc R U . . .
C3 C 0.4381(5) 0.3187(4) 0.0311(3) 0.0860(19) Uani 1 1 d . . . . .
H3A H 0.499477 0.323201 0.007189 0.129 Uiso 1 1 calc R U . . .
H3B H 0.385820 0.284202 0.012116 0.129 Uiso 1 1 calc R U . . .
H3C H 0.405673 0.368628 0.035379 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3814(4) 0.2830(4) 0.1232(3) 0.0786(17) Uani 1 1 d . . . . .
H4A H 0.404441 0.263229 0.161757 0.118 Uiso 1 1 calc R U . . .
H4B H 0.349034 0.332938 0.127385 0.118 Uiso 1 1 calc R U . . .
H4C H 0.329180 0.248511 0.104122 0.118 Uiso 1 1 calc R U . . .
C5 C 0.7424(4) 0.2342(3) 0.1574(2) 0.0658(14) Uani 1 1 d . . . . .
H5A H 0.705597 0.262930 0.187059 0.079 Uiso 1 1 calc R U . . .
H5B H 0.817839 0.250286 0.159674 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7368(5) 0.1517(4) 0.1708(3) 0.087(2) Uani 1 1 d . . . . .
H6A H 0.782516 0.123262 0.145020 0.105 Uiso 1 1 calc R U . . .
H6B H 0.763319 0.142700 0.211659 0.105 Uiso 1 1 calc R U . . .
C7 C 0.5589(6) 0.1395(5) 0.2089(3) 0.098(2) Uani 1 1 d . . . . .
H7A H 0.487634 0.119316 0.198843 0.147 Uiso 1 1 calc R U . . .
H7B H 0.588624 0.115024 0.244624 0.147 Uiso 1 1 calc R U . . .
H7C H 0.554391 0.194134 0.215294 0.147 Uiso 1 1 calc R U . . .
C8 C 0.6341(6) 0.0408(4) 0.1563(3) 0.099(2) Uani 1 1 d . . . . .
H8A H 0.679648 0.028440 0.124615 0.148 Uiso 1 1 calc R U . . .
H8B H 0.664668 0.019287 0.192873 0.148 Uiso 1 1 calc R U . . .
H8C H 0.562958 0.019716 0.147458 0.148 Uiso 1 1 calc R U . . .
C9 C 0.7742(4) 0.2384(4) 0.0553(2) 0.0757(17) Uani 1 1 d . . . . .
H9A H 0.820871 0.283217 0.053283 0.091 Uiso 1 1 calc R U . . .
H9B H 0.819170 0.194932 0.068412 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7260(5) 0.2226(4) -0.0023(3) 0.0848(19) Uani 1 1 d . . . . .
H10A H 0.782046 0.207363 -0.028243 0.102 Uiso 1 1 calc R U . . .
H10B H 0.692195 0.269238 -0.018539 0.102 Uiso 1 1 calc R U . . .
C11 C 0.5782(5) 0.1705(5) -0.0559(2) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.523261 0.131168 -0.057122 0.145 Uiso 1 1 calc R U . . .
H11B H 0.544336 0.220396 -0.057063 0.145 Uiso 1 1 calc R U . . .
H11C H 0.621504 0.164849 -0.089535 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6946(5) 0.0878(4) -0.0002(3) 0.0835(18) Uani 1 1 d . . . . .
H12A H 0.638555 0.049368 0.000229 0.125 Uiso 1 1 calc R U . . .
H12B H 0.734980 0.080775 -0.034852 0.125 Uiso 1 1 calc R U . . .
H12C H 0.742372 0.082715 0.034902 0.125 Uiso 1 1 calc R U . . .
C13 C 0.4306(4) 0.1021(3) 0.0641(3) 0.0669(14) Uani 1 1 d . . . . .
H13A H 0.462251 0.053481 0.052677 0.080 Uiso 1 1 calc R U . . .
H13B H 0.399841 0.093528 0.102124 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3384(5) 0.1188(4) 0.0198(3) 0.089(2) Uani 1 1 d . . . . .
H14A H 0.287720 0.076754 0.019007 0.134 Uiso 1 1 calc R U . . .
H14B H 0.302690 0.165392 0.030868 0.134 Uiso 1 1 calc R U . . .
H14C H 0.365526 0.125072 -0.018915 0.134 Uiso 1 1 calc R U . . .
C15 C 0.0967(3) 0.52053(18) 0.17590(14) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.0621(3) 0.59406(19) 0.18521(14) 0.0249(7) Uani 1 1 d . . . . .
H16 H -0.002450 0.601344 0.203659 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1182(3) 0.65697(18) 0.16862(14) 0.0259(7) Uani 1 1 d . . . . .
C18 C 0.2147(3) 0.64875(19) 0.14394(15) 0.0281(7) Uani 1 1 d . . . . .
H18 H 0.254306 0.691710 0.133224 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2520(3) 0.5768(2) 0.13533(15) 0.0297(8) Uani 1 1 d . . . . .
C20 C 0.1940(3) 0.51450(19) 0.15041(15) 0.0285(7) Uani 1 1 d . . . . .
H20 H 0.221309 0.465566 0.143180 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0759(3) 0.7340(2) 0.17898(16) 0.0337(8) Uani 1 1 d . . . . .
C22 C 0.3551(3) 0.5658(2) 0.1083(2) 0.0473(11) Uani 1 1 d . . . . .
C23 C 0.0875(3) 0.42434(19) 0.26151(15) 0.0283(7) Uani 1 1 d . . . . .
C24 C 0.0476(3) 0.44631(19) 0.31434(15) 0.0327(8) Uani 1 1 d . . . . .
H24 H -0.013540 0.477809 0.313561 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0940(3) 0.4238(2) 0.36765(16) 0.0377(9) Uani 1 1 d . . . . .
C26 C 0.1852(3) 0.3804(2) 0.37122(17) 0.0439(10) Uani 1 1 d . . . . .
H26 H 0.216153 0.363951 0.407829 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2299(3) 0.3617(2) 0.32006(18) 0.0409(9) Uani 1 1 d . . . . .
C28 C 0.1823(3) 0.3832(2) 0.26676(16) 0.0335(8) Uani 1 1 d . . . . .
H28 H 0.215376 0.369517 0.232301 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0448(4) 0.4459(3) 0.42268(17) 0.0494(11) Uani 1 1 d . . . . .
C30 C 0.3282(4) 0.3148(4) 0.3214(3) 0.0697(16) Uani 1 1 d . . . . .
C31 C -0.0954(3) 0.46290(19) 0.19644(16) 0.0310(8) Uani 1 1 d . . . . .
C32 C -0.1627(3) 0.4347(2) 0.23701(17) 0.0334(8) Uani 1 1 d . . . . .
H32 H -0.134127 0.402738 0.267293 0.040 Uiso 1 1 calc R U . . .
C33 C -0.2705(3) 0.4520(2) 0.2345(2) 0.0462(10) Uani 1 1 d . . . . .
C34 C -0.3165(3) 0.4963(3) 0.1908(3) 0.0587(13) Uani 1 1 d . . . . .
H34 H -0.389758 0.509301 0.190173 0.070 Uiso 1 1 calc R U . . .
C35 C -0.2536(3) 0.5214(3) 0.1481(3) 0.0625(14) Uani 1 1 d . U . . .
C36 C -0.1456(3) 0.5054(2) 0.1511(2) 0.0456(10) Uani 1 1 d . . . . .
H36 H -0.103873 0.524098 0.121245 0.055 Uiso 1 1 calc R U . . .
C37 C -0.3364(4) 0.4217(3) 0.2811(3) 0.0655(15) Uani 1 1 d . . . . .
C38 C -0.3082(5) 0.5583(4) 0.0909(4) 0.109(3) Uani 1 1 d . U . . .
C39 C 0.0452(3) 0.37540(19) 0.15099(14) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.0375(3) 0.3877(2) 0.09099(16) 0.0359(8) Uani 1 1 d . . . . .
H40 H 0.027095 0.437863 0.076926 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0444(3) 0.3294(3) 0.05106(17) 0.0439(10) Uani 1 1 d . . . . .
C42 C 0.0615(3) 0.2560(3) 0.06965(18) 0.0468(11) Uani 1 1 d . . . . .
H42 H 0.068306 0.216127 0.042412 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0686(3) 0.2419(2) 0.12875(18) 0.0390(9) Uani 1 1 d . . . . .
C44 C 0.0585(3) 0.3004(2) 0.16830(16) 0.0296(8) Uani 1 1 d . . . . .
H44 H 0.060766 0.288775 0.208713 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0288(5) 0.3441(4) -0.0128(2) 0.0770(19) Uani 1 1 d . . . . .
C46 C 0.0845(5) 0.1632(3) 0.1511(2) 0.0591(13) Uani 1 1 d . . . . .
N1 N 0.6937(3) 0.2527(2) 0.09896(15) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.4725(3) 0.2895(2) 0.08800(18) 0.0548(10) Uani 1 1 d . . . . .
N3 N 0.6264(3) 0.1247(3) 0.16209(18) 0.0625(11) Uani 1 1 d . . . . .
N4 N 0.6465(3) 0.1630(2) -0.00162(18) 0.0558(10) Uani 1 1 d . . . . .
B1 B 0.0322(3) 0.4455(2) 0.19706(17) 0.0263(8) Uani 1 1 d . . . . .
F1 F -0.0600(2) 0.45421(19) 0.41605(11) 0.0692(8) Uani 1 1 d . . . . .
F2 F 0.0803(3) 0.5118(2) 0.44236(15) 0.0937(12) Uani 1 1 d . . . . .
F3 F 0.0631(4) 0.3966(2) 0.46494(14) 0.1169(16) Uani 1 1 d . . . . .
F4 F 0.3536(4) 0.2826(3) 0.37167(18) 0.0724(14) Uani 0.694(4) 1 d . U P A 1
F5 F 0.4097(6) 0.3428(6) 0.3010(6) 0.177(4) Uani 0.694(4) 1 d . U P A 1
F6 F 0.3179(5) 0.2530(4) 0.2851(2) 0.120(3) Uani 0.694(4) 1 d . U P A 1
F4' F 0.410800 0.370000 0.347200 0.087(4) Uani 0.306(4) 1 d . U P A 2
F5' F 0.375300 0.326200 0.276683 0.104(5) Uani 0.306(4) 1 d . U P A 2
F6' F 0.315907 0.245800 0.324306 0.159(6) Uani 0.306(4) 1 d . U P A 2
F7 F 0.1063(2) 0.75972(14) 0.23244(10) 0.0557(7) Uani 1 1 d . . . . .
F8 F 0.1083(2) 0.78546(12) 0.14182(11) 0.0567(7) Uani 1 1 d . . . . .
F9 F -0.02961(19) 0.73676(13) 0.17581(13) 0.0560(7) Uani 1 1 d . . . . .
F10 F 0.4195(5) 0.5205(5) 0.1407(3) 0.079(2) Uani 0.694(4) 1 d . U P A 1
F11 F 0.4037(5) 0.6284(3) 0.0971(5) 0.092(3) Uani 0.694(4) 1 d . U P A 1
F12 F 0.3421(6) 0.5334(7) 0.0566(4) 0.119(3) Uani 0.694(4) 1 d . U P A 1
F10' F 0.3945(13) 0.5032(9) 0.1082(9) 0.078(5) Uani 0.306(4) 1 d . U P A 2
F11' F 0.4343(9) 0.6121(9) 0.1338(7) 0.080(4) Uani 0.306(4) 1 d . U P A 2
F12' F 0.3554(12) 0.5844(10) 0.0549(7) 0.077(4) Uani 0.306(4) 1 d . U P A 2
F13 F -0.3883(3) 0.5279(3) 0.07076(19) 0.0781(15) Uani 0.694(4) 1 d . U P A 1
F15 F -0.3207(9) 0.6242(4) 0.0972(3) 0.137(3) Uani 0.694(4) 1 d . U P A 1
F13' F -0.3906(6) 0.6165(5) 0.1338(6) 0.069(3) Uani 0.306(4) 1 d . U P A 2
F15' F -0.2417(6) 0.6337(6) 0.0979(5) 0.059(3) Uani 0.306(4) 1 d . U P A 2
F14 F -0.2475(4) 0.5515(4) 0.0435(2) 0.147(2) Uani 1 1 d . U . . .
F16 F -0.4270(8) 0.4521(6) 0.2854(5) 0.121(4) Uani 0.694(4) 1 d . U P A 1
F17 F -0.2849(7) 0.4305(7) 0.3355(5) 0.115(4) Uani 0.694(4) 1 d . U P A 1
F18 F -0.3467(12) 0.3470(8) 0.2773(5) 0.069(3) Uani 0.694(4) 1 d . U P A 1
F16' F -0.4455(15) 0.4284(13) 0.2597(7) 0.083(5) Uani 0.306(4) 1 d . U P A 2
F17' F -0.3325(17) 0.4589(12) 0.3277(10) 0.088(5) Uani 0.306(4) 1 d . U P A 2
F18' F -0.327(3) 0.351(2) 0.2951(13) 0.092(8) Uani 0.306(4) 1 d . U P A 2
F19 F 0.0436(4) 0.4138(2) -0.02708(13) 0.1105(14) Uani 1 1 d . U . . .
F20 F -0.0581(5) 0.3100(5) -0.0342(2) 0.145(3) Uani 0.694(4) 1 d . U P A 1
F20' F -0.074100 0.386487 -0.024611 0.107(4) Uani 0.306(4) 1 d . U P A 2
F21 F 0.0896(5) 0.3052(2) -0.04430(16) 0.150(2) Uani 1 1 d . U . . .
F22 F 0.1117(12) 0.1128(7) 0.1134(6) 0.106(5) Uani 0.694(4) 1 d . . P A 1
F23 F 0.1617(10) 0.1594(7) 0.1929(6) 0.119(5) Uani 0.694(4) 1 d . . P A 1
F24 F 0.0018(10) 0.1361(6) 0.1746(4) 0.088(4) Uani 0.694(4) 1 d . . P A 1
F22' F 0.145(2) 0.1272(14) 0.1181(16) 0.099(10) Uani 0.306(4) 1 d . . P A 2
F23' F 0.117(3) 0.1589(15) 0.2048(10) 0.133(16) Uani 0.306(4) 1 d . . P A 2
F24' F -0.010(2) 0.1263(17) 0.1459(17) 0.154(15) Uani 0.306(4) 1 d . . P A 2
Zn1 Zn 0.55051(3) 0.17574(3) 0.07788(2) 0.03547(15) 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
C1 C2 1.431(8) . ?
C1 N1 1.450(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.498(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.447(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.451(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.476(6) . ?
C5 C6 1.494(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.472(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.438(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.493(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.449(8) . ?
C9 N1 1.494(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.455(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.475(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.461(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(7) . ?
C13 Zn1 2.005(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.393(5) . ?
C15 C20 1.396(5) . ?
C15 B1 1.646(5) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 C21 1.488(5) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C22 1.489(5) . ?
C20 H20 0.9500 . ?
C21 F9 1.328(4) . ?
C21 F8 1.330(4) . ?
C21 F7 1.343(4) . ?
C22 F10' 1.214(15) . ?
C22 F12' 1.272(15) . ?
C22 F11 1.298(7) . ?
C22 F12 1.320(8) . ?
C22 F10 1.333(8) . ?
C22 F11' 1.390(12) . ?
C23 C28 1.397(5) . ?
C23 C24 1.399(5) . ?
C23 B1 1.640(5) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(6) . ?
C25 C29 1.496(6) . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 C30 1.489(7) . ?
C28 H28 0.9500 . ?
C29 F3 1.315(5) . ?
C29 F2 1.318(5) . ?
C29 F1 1.328(5) . ?
C30 F6' 1.233(7) . ?
C30 F5' 1.236(6) . ?
C30 F5 1.257(9) . ?
C30 F4 1.310(7) . ?
C30 F6 1.377(9) . ?
C30 F4' 1.519(6) . ?
C31 C32 1.392(5) . ?
C31 C36 1.402(5) . ?
C31 B1 1.636(5) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(7) . ?
C33 C37 1.496(6) . ?
C34 C35 1.375(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(6) . ?
C35 C38 1.584(9) . ?
C36 H36 0.9500 . ?
C37 F17' 1.25(2) . ?
C37 F16 1.272(11) . ?
C37 F18' 1.30(4) . ?
C37 F18 1.330(16) . ?
C37 F17 1.379(12) . ?
C37 F16' 1.44(2) . ?
C38 F15 1.186(9) . ?
C38 F13 1.211(9) . ?
C38 F14 1.375(9) . ?
C38 F15' 1.578(13) . ?
C38 F13' 1.801(14) . ?
C39 C44 1.392(5) . ?
C39 C40 1.393(5) . ?
C39 B1 1.646(5) . ?
C40 C41 1.387(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(6) . ?
C41 C45 1.491(6) . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 C46 1.492(6) . ?
C44 H44 0.9500 . ?
C45 F21 1.286(8) . ?
C45 F19 1.293(7) . ?
C45 F20 1.318(7) . ?
C45 F20' 1.508(7) . ?
C46 F22' 1.28(2) . ?
C46 F23' 1.28(3) . ?
C46 F24 1.296(11) . ?
C46 F22 1.303(12) . ?
C46 F23 1.326(12) . ?
C46 F24' 1.36(3) . ?
N1 Zn1 2.287(3) . ?
N2 Zn1 2.258(4) . ?
N3 Zn1 2.289(4) . ?
N4 Zn1 2.266(4) . ?
F19 F20' 1.564(5) . ?

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
C2 C1 N1 112.5(5) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 113.8(5) . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
N2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 112.4(4) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 C5 110.3(5) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 112.5(4) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 N4 112.2(5) . . ?
C9 C10 H10A 109.2 . . ?
N4 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
N4 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Zn1 120.9(4) . . ?
C14 C13 H13A 107.1 . . ?
Zn1 C13 H13A 107.1 . . ?
C14 C13 H13B 107.1 . . ?
Zn1 C13 H13B 107.1 . . ?
H13A C13 H13B 106.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 115.3(3) . . ?
C16 C15 B1 122.8(3) . . ?
C20 C15 B1 121.8(3) . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 C21 119.7(3) . . ?
C16 C17 C21 119.8(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 C22 119.8(3) . . ?
C20 C19 C22 119.4(3) . . ?
C19 C20 C15 122.5(3) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
F9 C21 F8 106.7(3) . . ?
F9 C21 F7 105.3(3) . . ?
F8 C21 F7 105.9(3) . . ?
F9 C21 C17 113.1(3) . . ?
F8 C21 C17 113.3(3) . . ?
F7 C21 C17 111.9(3) . . ?
F10' C22 F12' 101.9(11) . . ?
F11 C22 F12 103.1(7) . . ?
F11 C22 F10 110.2(6) . . ?
F12 C22 F10 106.1(7) . . ?
F10' C22 F11' 104.8(11) . . ?
F12' C22 F11' 102.0(10) . . ?
F10' C22 C19 119.2(7) . . ?
F12' C22 C19 115.2(7) . . ?
F11 C22 C19 113.9(4) . . ?
F12 C22 C19 111.7(4) . . ?
F10 C22 C19 111.2(4) . . ?
F11' C22 C19 111.7(6) . . ?
C28 C23 C24 115.0(3) . . ?
C28 C23 B1 120.6(3) . . ?
C24 C23 B1 124.4(3) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 C29 119.0(4) . . ?
C24 C25 C29 119.9(4) . . ?
C27 C26 C25 117.9(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 C30 120.1(4) . . ?
C28 C27 C30 119.0(4) . . ?
C27 C28 C23 122.7(4) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
F3 C29 F2 107.1(4) . . ?
F3 C29 F1 106.5(4) . . ?
F2 C29 F1 104.8(4) . . ?
F3 C29 C25 112.9(4) . . ?
F2 C29 C25 111.8(4) . . ?
F1 C29 C25 113.3(4) . . ?
F6' C30 F5' 106.0(5) . . ?
F5 C30 F4 109.9(6) . . ?
F5 C30 F6 97.7(8) . . ?
F4 C30 F6 101.4(6) . . ?
F6' C30 C27 116.4(4) . . ?
F5' C30 C27 109.6(4) . . ?
F5 C30 C27 118.2(6) . . ?
F4 C30 C27 114.6(5) . . ?
F6 C30 C27 112.6(5) . . ?
F6' C30 F4' 134.4(4) . . ?
F5' C30 F4' 82.3(3) . . ?
C27 C30 F4' 101.5(4) . . ?
C32 C31 C36 115.1(3) . . ?
C32 C31 B1 124.6(3) . . ?
C36 C31 B1 120.2(3) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 C37 120.0(4) . . ?
C32 C33 C37 118.5(4) . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 C38 119.1(4) . . ?
C36 C35 C38 119.8(5) . . ?
C35 C36 C31 122.7(4) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
F17' C37 F18' 107.3(18) . . ?
F16 C37 F18 109.8(9) . . ?
F16 C37 F17 104.8(7) . . ?
F18 C37 F17 102.2(9) . . ?
F17' C37 F16' 103.5(12) . . ?
F18' C37 F16' 103.6(19) . . ?
F17' C37 C33 115.5(11) . . ?
F16 C37 C33 116.6(7) . . ?
F18' C37 C33 118.5(16) . . ?
F18 C37 C33 111.4(7) . . ?
F17 C37 C33 111.0(5) . . ?
F16' C37 C33 106.8(8) . . ?
F15 C38 F13 111.7(7) . . ?
F15 C38 F14 105.6(7) . . ?
F13 C38 F14 98.7(8) . . ?
F14 C38 F15' 80.6(5) . . ?
F15 C38 C35 111.0(9) . . ?
F13 C38 C35 116.2(5) . . ?
F14 C38 C35 112.8(4) . . ?
F15' C38 C35 93.7(6) . . ?
F14 C38 F13' 148.6(6) . . ?
F15' C38 F13' 77.4(6) . . ?
C35 C38 F13' 90.9(6) . . ?
C44 C39 C40 115.6(3) . . ?
C44 C39 B1 123.3(3) . . ?
C40 C39 B1 121.0(3) . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 C45 118.5(4) . . ?
C40 C41 C45 120.8(5) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 C46 120.4(4) . . ?
C44 C43 C46 119.1(4) . . ?
C43 C44 C39 122.5(3) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
F21 C45 F19 105.5(4) . . ?
F21 C45 F20 93.2(6) . . ?
F19 C45 F20 118.1(7) . . ?
F21 C45 C41 114.5(6) . . ?
F19 C45 C41 113.8(5) . . ?
F20 C45 C41 110.0(4) . . ?
F21 C45 F20' 134.5(5) . . ?
F19 C45 F20' 67.4(4) . . ?
C41 C45 F20' 108.8(4) . . ?
F22' C46 F23' 112(2) . . ?
F24 C46 F22 106.1(8) . . ?
F24 C46 F23 104.5(9) . . ?
F22 C46 F23 103.6(10) . . ?
F22' C46 F24' 105.0(19) . . ?
F23' C46 F24' 106(2) . . ?
F22' C46 C43 109.5(15) . . ?
F23' C46 C43 114.5(13) . . ?
F24 C46 C43 113.2(7) . . ?
F22 C46 C43 116.4(8) . . ?
F23 C46 C43 111.9(6) . . ?
F24' C46 C43 108.7(15) . . ?
C1 N1 C5 109.8(4) . . ?
C1 N1 C9 111.4(4) . . ?
C5 N1 C9 108.2(4) . . ?
C1 N1 Zn1 109.1(3) . . ?
C5 N1 Zn1 109.7(3) . . ?
C9 N1 Zn1 108.5(3) . . ?
C3 N2 C4 109.2(4) . . ?
C3 N2 C2 111.2(5) . . ?
C4 N2 C2 109.8(5) . . ?
C3 N2 Zn1 109.4(3) . . ?
C4 N2 Zn1 110.6(3) . . ?
C2 N2 Zn1 106.5(3) . . ?
C7 N3 C6 116.0(5) . . ?
C7 N3 C8 107.0(5) . . ?
C6 N3 C8 105.6(5) . . ?
C7 N3 Zn1 109.0(3) . . ?
C6 N3 Zn1 109.0(3) . . ?
C8 N3 Zn1 110.0(4) . . ?
C10 N4 C12 112.0(5) . . ?
C10 N4 C11 106.9(5) . . ?
C12 N4 C11 108.6(5) . . ?
C10 N4 Zn1 109.9(3) . . ?
C12 N4 Zn1 108.3(3) . . ?
C11 N4 Zn1 111.1(3) . . ?
C31 B1 C23 114.3(3) . . ?
C31 B1 C39 105.9(3) . . ?
C23 B1 C39 110.8(3) . . ?
C31 B1 C15 110.5(3) . . ?
C23 B1 C15 105.2(3) . . ?
C39 B1 C15 110.2(3) . . ?
C45 F19 F20' 62.9(4) . . ?
C45 F20' F19 49.7(3) . . ?
C13 Zn1 N2 105.48(19) . . ?
C13 Zn1 N4 104.1(2) . . ?
N2 Zn1 N4 115.47(15) . . ?
C13 Zn1 N1 175.22(18) . . ?
N2 Zn1 N1 77.92(14) . . ?
N4 Zn1 N1 77.02(14) . . ?
C13 Zn1 N3 98.44(19) . . ?
N2 Zn1 N3 115.18(17) . . ?
N4 Zn1 N3 115.28(16) . . ?
N1 Zn1 N3 76.96(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F10'^b 0.99 2.61 3.525(15) 154.1 . yes
C5 H5B F7 0.99 2.61 3.104(5) 111.2 2_645 yes
C6 H6A F24'^b 0.99 2.61 3.31(3) 127.3 1_655 yes
C11 H11A F4'^b 0.98 2.54 3.053(6) 112.6 4_565 yes
C12 H12C F2 0.98 2.59 3.338(7) 133.5 2_645 yes
C2 H2A F10'^b 0.99 2.61 3.525(15) 154.1 . yes
C5 H5B F7 0.99 2.61 3.104(5) 111.2 2_645 yes
C6 H6A F24'^b 0.99 2.61 3.31(3) 127.3 1_655 yes
C11 H11A F4'^b 0.98 2.54 3.053(6) 112.6 4_565 yes
C12 H12C F2 0.98 2.59 3.338(7) 133.5 2_645 yes

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1878264'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C13 H31 N4 O2 Zn, C5 H12'
_chemical_formula_sum            'C50 H55 B F24 N4 O2 Zn'
_chemical_formula_weight         1276.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.61(7)
_cell_length_b                   11.92(5)
_cell_length_c                   28.25(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                90
_cell_volume                     5596(42)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2726
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      18.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.516
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            39481
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.721
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9851
_reflns_number_gt                5897
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0887P)²+7.9122P] 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         9851
_refine_ls_number_parameters     740
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2407(6) 1.1636(7) 0.5806(3) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.205468 1.222816 0.567168 0.068 Uiso 1 1 calc R U . . .
H1B H 0.297254 1.188047 0.576807 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2277(6) 1.0578(8) 0.5537(3) 0.057(3) Uani 1 1 d . . . . .
H2A H 0.247725 1.067341 0.521080 0.069 Uiso 1 1 calc R U . . .
H2B H 0.169296 1.041867 0.551696 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3579(6) 0.9638(8) 0.5648(3) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.381567 1.033487 0.576971 0.087 Uiso 1 1 calc R U . . .
H3B H 0.385081 0.899483 0.579519 0.087 Uiso 1 1 calc R U . . .
H3C H 0.364432 0.960474 0.530414 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2383(7) 0.8528(8) 0.5569(3) 0.073(3) Uani 1 1 d . . . . .
H4A H 0.266424 0.789996 0.572099 0.110 Uiso 1 1 calc R U . . .
H4B H 0.180495 0.847216 0.563019 0.110 Uiso 1 1 calc R U . . .
H4C H 0.247318 0.850450 0.522671 0.110 Uiso 1 1 calc R U . . .
C5 C 0.2737(6) 1.2281(7) 0.6613(3) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.247094 1.241387 0.691944 0.064 Uiso 1 1 calc R U . . .
H5B H 0.278221 1.301066 0.644766 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3577(6) 1.1803(8) 0.6701(3) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.387289 1.178582 0.639944 0.069 Uiso 1 1 calc R U . . .
H6B H 0.387376 1.230185 0.692241 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4364(5) 1.0105(9) 0.6859(3) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.434046 0.934749 0.699276 0.098 Uiso 1 1 calc R U . . .
H7B H 0.451036 1.005876 0.652402 0.098 Uiso 1 1 calc R U . . .
H7C H 0.476968 1.054624 0.703089 0.098 Uiso 1 1 calc R U . . .
C8 C 0.3369(6) 1.0701(9) 0.7424(3) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.335505 0.993632 0.755032 0.097 Uiso 1 1 calc R U . . .
H8B H 0.378843 1.113205 0.758919 0.097 Uiso 1 1 calc R U . . .
H8C H 0.284570 1.106108 0.747046 0.097 Uiso 1 1 calc R U . . .
C9 C 0.1364(5) 1.1591(8) 0.6417(3) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.105410 1.130608 0.614153 0.061 Uiso 1 1 calc R U . . .
H9B H 0.122048 1.238923 0.646331 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1140(5) 1.0934(7) 0.6851(3) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.137062 1.130697 0.713493 0.059 Uiso 1 1 calc R U . . .
H10B H 0.054646 1.093341 0.688218 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1386(7) 0.9244(9) 0.7308(4) 0.083(4) Uani 1 1 d . . . . .
H11A H 0.173918 0.965762 0.752665 0.125 Uiso 1 1 calc R U . . .
H11B H 0.083013 0.928477 0.741883 0.125 Uiso 1 1 calc R U . . .
H11C H 0.155695 0.845800 0.729509 0.125 Uiso 1 1 calc R U . . .
C12 C 0.0893(6) 0.9097(9) 0.6509(4) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.091793 0.941757 0.618972 0.122 Uiso 1 1 calc R U . . .
H12B H 0.106637 0.831181 0.649966 0.122 Uiso 1 1 calc R U . . .
H12C H 0.033954 0.913858 0.662340 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3133(6) 0.7628(8) 0.6940(4) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.329982 0.687722 0.688554 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7040(4) 0.5877(6) 0.5918(2) 0.0306(17) Uani 1 1 d . . . . .
C15 C 0.6691(5) 0.5552(7) 0.6348(2) 0.0340(18) Uani 1 1 d . . . . .
H15 H 0.676641 0.480061 0.645154 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6241(5) 0.6269(7) 0.6632(2) 0.0361(19) Uani 1 1 d . . . . .
C17 C 0.6119(4) 0.7370(7) 0.6500(3) 0.0368(18) Uani 1 1 d . . . . .
H17 H 0.582676 0.787007 0.669541 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6437(4) 0.7730(6) 0.6069(3) 0.0333(18) Uani 1 1 d . . . . .
C19 C 0.6871(4) 0.7013(6) 0.5780(2) 0.0270(16) Uani 1 1 d . . . . .
H19 H 0.706074 0.727975 0.548450 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6269(6) 0.8908(7) 0.5919(3) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.5908(6) 0.5852(8) 0.7093(3) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.6767(4) 0.4396(6) 0.5251(2) 0.0273(16) Uani 1 1 d . . . . .
C23 C 0.6252(4) 0.3544(6) 0.5428(2) 0.0292(17) Uani 1 1 d . . . . .
H23 H 0.635397 0.324848 0.573545 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5599(4) 0.3126(6) 0.5164(3) 0.0322(18) Uani 1 1 d . . . . .
C25 C 0.5446(4) 0.3520(7) 0.4704(3) 0.0353(18) Uani 1 1 d . . . . .
H25 H 0.501463 0.322182 0.452025 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5936(4) 0.4354(6) 0.4523(3) 0.0326(18) Uani 1 1 d . . . . .
C27 C 0.6571(4) 0.4803(6) 0.4801(2) 0.0281(16) Uani 1 1 d . . . . .
H27 H 0.687737 0.540510 0.467604 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5066(5) 0.2238(7) 0.5359(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.5806(5) 0.4787(8) 0.4029(3) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.7994(4) 0.4054(6) 0.5914(2) 0.0274(17) Uani 1 1 d . . . . .
C31 C 0.8410(4) 0.4407(6) 0.6326(2) 0.0311(17) Uani 1 1 d . . . . .
H31 H 0.837176 0.517353 0.641391 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8871(4) 0.3704(7) 0.6609(2) 0.0347(19) Uani 1 1 d . . . . .
C33 C 0.8949(4) 0.2569(7) 0.6487(3) 0.0384(19) Uani 1 1 d . . . . .
H33 H 0.925982 0.207351 0.667907 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8561(4) 0.2184(6) 0.6080(2) 0.0314(17) Uani 1 1 d . . . . .
C35 C 0.8094(4) 0.2915(6) 0.5796(2) 0.0300(17) Uani 1 1 d . . . . .
H35 H 0.784087 0.263152 0.551799 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8631(5) 0.0963(7) 0.5957(3) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.9286(5) 0.4106(8) 0.7053(3) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.8200(4) 0.5497(6) 0.5230(2) 0.0286(17) Uani 1 1 d . . . . .
C39 C 0.8417(4) 0.4919(6) 0.4803(2) 0.0290(17) Uani 1 1 d . . . . .
H39 H 0.813870 0.424924 0.472167 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9018(4) 0.5304(6) 0.4505(2) 0.0291(16) Uani 1 1 d . . . . .
C41 C 0.9464(4) 0.6256(6) 0.4619(3) 0.0305(17) Uani 1 1 d . . . . .
H41 H 0.987531 0.651587 0.441586 0.037 Uiso 1 1 calc R U . . .
C42 C 0.9292(4) 0.6822(6) 0.5040(3) 0.0302(17) Uani 1 1 d . . . . .
C43 C 0.8669(4) 0.6449(6) 0.5334(2) 0.0281(17) Uani 1 1 d . . . . .
H43 H 0.856048 0.685724 0.561446 0.034 Uiso 1 1 calc R U . . .
C44 C 0.9158(4) 0.4699(7) 0.4045(3) 0.0357(18) Uani 1 1 d . . . . .
C45 C 0.9755(5) 0.7855(7) 0.5160(3) 0.0382(19) Uani 1 1 d . . . . .
C46 C 0.6325(9) 1.2154(11) 0.6706(4) 0.103(4) Uani 1 1 d . . . . .
H46A H 0.665340 1.200354 0.642734 0.154 Uiso 1 1 calc R U . . .
H46B H 0.595452 1.152619 0.675663 0.154 Uiso 1 1 calc R U . . .
H46C H 0.601527 1.284425 0.665606 0.154 Uiso 1 1 calc R U . . .
C47 C 0.6842(9) 1.2283(15) 0.7117(5) 0.130(6) Uani 1 1 d . . . . .
H47A H 0.715981 1.159024 0.716937 0.156 Uiso 1 1 calc R U . . .
H47B H 0.722077 1.291280 0.706846 0.156 Uiso 1 1 calc R U . . .
C48 C 0.6350(5) 1.2500(7) 0.7517(3) 0.0361(18) Uani 1 1 d . . . . .
H48A H 0.603902 1.319767 0.746287 0.043 Uiso 1 1 calc R U . . .
H48B H 0.596350 1.187655 0.755740 0.043 Uiso 1 1 calc R U . . .
C49 C 0.6809(8) 1.2609(14) 0.7914(5) 0.117(5) Uani 1 1 d . . . . .
H49A H 0.719903 1.322602 0.786969 0.141 Uiso 1 1 calc R U . . .
H49B H 0.711734 1.190845 0.796648 0.141 Uiso 1 1 calc R U . . .
C50 C 0.6310(7) 1.2849(9) 0.8346(4) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.666436 1.292075 0.862385 0.120 Uiso 1 1 calc R U . . .
H50B H 0.601143 1.355005 0.829884 0.120 Uiso 1 1 calc R U . . .
H50C H 0.592976 1.223264 0.839562 0.120 Uiso 1 1 calc R U . . .
N1 N 0.2234(4) 1.1502(5) 0.6320(2) 0.0350(15) Uani 1 1 d . . . . .
N2 N 0.2697(4) 0.9606(5) 0.5764(2) 0.0437(17) Uani 1 1 d . . . . .
N3 N 0.3552(4) 1.0662(6) 0.6902(2) 0.0416(17) Uani 1 1 d . . . . .
N4 N 0.1435(4) 0.9742(6) 0.6833(2) 0.0418(16) Uani 1 1 d . . . . .
O1 O 0.2965(4) 0.8193(5) 0.6570(2) 0.0628(18) Uani 1 1 d . . . . .
O2 O 0.3112(4) 0.7910(6) 0.7355(2) 0.0648(19) Uani 1 1 d . . . . .
B1 B 0.7503(5) 0.4964(6) 0.5578(2) 0.0287(19) Uani 1 1 d . . . . .
F1 F 0.5538(4) 0.4845(5) 0.70535(18) 0.0742(17) Uani 1 1 d . . . . .
F2 F 0.5315(5) 0.6488(5) 0.7265(2) 0.101(2) Uani 1 1 d . . . . .
F3 F 0.6446(4) 0.5743(8) 0.7426(2) 0.135(4) Uani 1 1 d . . . . .
F4 F 0.5483(4) 0.9086(5) 0.5818(3) 0.095(2) Uani 1 1 d . . . . .
F5 F 0.6431(5) 0.9664(5) 0.6258(2) 0.110(3) Uani 1 1 d . . . . .
F6 F 0.6671(4) 0.9249(4) 0.5538(2) 0.0732(18) Uani 1 1 d . . . . .
F7 F 0.4286(3) 0.2433(5) 0.5291(3) 0.087(2) Uani 1 1 d . . . . .
F8 F 0.5204(4) 0.1230(5) 0.5184(2) 0.092(2) Uani 1 1 d . . . . .
F9 F 0.5138(4) 0.2106(5) 0.58289(19) 0.085(2) Uani 1 1 d . . . . .
F13 F 0.8355(4) 0.0685(4) 0.55345(19) 0.0713(17) Uani 1 1 d . . . . .
F14 F 0.8235(5) 0.0329(5) 0.6267(2) 0.111(3) Uani 1 1 d . . . . .
F15 F 0.9391(4) 0.0607(5) 0.5979(3) 0.103(3) Uani 1 1 d . . . . .
F16 F 0.8821(4) 0.3968(6) 0.74352(17) 0.0810(19) Uani 1 1 d . . . . .
F17 F 0.9981(3) 0.3592(4) 0.71453(18) 0.0675(15) Uani 1 1 d . . . . .
F18 F 0.9462(4) 0.5215(5) 0.70383(18) 0.0641(15) Uani 1 1 d . . . . .
F19 F 0.9701(4) 0.8157(5) 0.5621(2) 0.091(2) Uani 1 1 d . . . . .
F20 F 1.0548(3) 0.7757(4) 0.5094(2) 0.0707(16) Uani 1 1 d . . . . .
F21 F 0.9526(4) 0.8744(5) 0.4919(3) 0.107(3) Uani 1 1 d . . . . .
F22 F 0.8956(5) 0.5327(5) 0.36754(17) 0.097(2) Uani 1 1 d . . . . .
F23 F 0.9924(3) 0.4444(6) 0.3972(2) 0.091(2) Uani 1 1 d . . . . .
F24 F 0.8766(4) 0.3764(5) 0.39916(19) 0.090(2) Uani 1 1 d . . . . .
Zn1 Zn 0.26163(5) 0.97689(7) 0.65286(3) 0.0308(2) Uani 1 1 d . . . . .
F10 F 0.5164(5) 0.5415(7) 0.3979(2) 0.125(3) Uani 1 1 d . . . . .
F11 F 0.5625(4) 0.3946(5) 0.37245(18) 0.0846(19) Uani 1 1 d . . . . .
F12 F 0.6413(5) 0.5248(8) 0.3845(2) 0.130(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.486(13) . ?
C1 N1 1.495(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.493(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.505(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.490(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.492(11) . ?
C5 C6 1.525(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.475(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.511(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.509(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.477(12) . ?
C9 C10 1.505(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.505(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.470(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.491(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O2 1.221(12) . ?
C13 O1 1.272(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(11) . ?
C14 C19 1.435(11) . ?
C14 B1 1.648(11) . ?
C15 C16 1.395(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(12) . ?
C16 C21 1.504(12) . ?
C17 C18 1.398(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(11) . ?
C18 C20 1.493(12) . ?
C19 H19 0.9500 . ?
C20 F6 1.336(10) . ?
C20 F5 1.342(11) . ?
C20 F4 1.349(12) . ?
C21 F3 1.299(11) . ?
C21 F2 1.340(11) . ?
C21 F1 1.353(11) . ?
C22 C27 1.397(11) . ?
C22 C23 1.423(11) . ?
C22 B1 1.667(12) . ?
C23 C24 1.403(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(12) . ?
C24 C28 1.489(11) . ?
C25 C26 1.386(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(11) . ?
C26 C29 1.502(12) . ?
C27 H27 0.9500 . ?
C28 F8 1.321(11) . ?
C28 F7 1.329(11) . ?
C28 F9 1.340(11) . ?
C29 F12 1.265(11) . ?
C29 F10 1.310(11) . ?
C29 F11 1.354(10) . ?
C30 C35 1.409(11) . ?
C30 C31 1.411(10) . ?
C30 B1 1.650(11) . ?
C31 C32 1.384(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(12) . ?
C32 C37 1.503(12) . ?
C33 C34 1.391(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(10) . ?
C34 C36 1.501(13) . ?
C35 H35 0.9500 . ?
C36 F13 1.317(11) . ?
C36 F15 1.332(11) . ?
C36 F14 1.336(11) . ?
C37 F17 1.330(10) . ?
C37 F16 1.344(11) . ?
C37 F18 1.354(11) . ?
C38 C43 1.406(11) . ?
C38 C39 1.437(11) . ?
C38 B1 1.656(11) . ?
C39 C40 1.390(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(11) . ?
C40 C44 1.509(11) . ?
C41 C42 1.399(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.406(11) . ?
C42 C45 1.490(12) . ?
C43 H43 0.9500 . ?
C44 F24 1.299(10) . ?
C44 F22 1.324(10) . ?
C44 F23 1.327(11) . ?
C45 F21 1.314(10) . ?
C45 F20 1.337(11) . ?
C45 F19 1.354(11) . ?
C46 C47 1.445(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.425(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.357(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.509(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 Zn1 2.239(10) . ?
N2 Zn1 2.175(11) . ?
N3 Zn1 2.150(9) . ?
N4 Zn1 2.151(10) . ?
O1 Zn1 1.969(9) . ?

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
C2 C1 N1 112.2(7) . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 N2 112.0(7) . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.3(7) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 112.2(7) . . ?
N3 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 111.4(7) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C9 112.3(7) . . ?
N4 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 129.4(9) . . ?
O2 C13 H13 115.3 . . ?
O1 C13 H13 115.3 . . ?
C15 C14 C19 114.5(7) . . ?
C15 C14 B1 121.3(7) . . ?
C19 C14 B1 123.8(6) . . ?
C16 C15 C14 123.8(8) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 C21 119.7(7) . . ?
C15 C16 C21 120.0(8) . . ?
C16 C17 C18 118.2(7) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 121.8(7) . . ?
C19 C18 C20 120.5(7) . . ?
C17 C18 C20 117.7(7) . . ?
C18 C19 C14 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
F6 C20 F5 105.8(8) . . ?
F6 C20 F4 105.8(8) . . ?
F5 C20 F4 103.4(8) . . ?
F6 C20 C18 115.0(7) . . ?
F5 C20 C18 113.2(8) . . ?
F4 C20 C18 112.7(7) . . ?
F3 C21 F2 107.2(8) . . ?
F3 C21 F1 106.2(8) . . ?
F2 C21 F1 101.4(8) . . ?
F3 C21 C16 113.8(8) . . ?
F2 C21 C16 114.0(8) . . ?
F1 C21 C16 113.2(7) . . ?
C27 C22 C23 115.6(6) . . ?
C27 C22 B1 121.8(6) . . ?
C23 C22 B1 122.3(6) . . ?
C24 C23 C22 122.1(7) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 C28 118.7(7) . . ?
C23 C24 C28 120.9(7) . . ?
C26 C25 C24 118.8(7) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 120.3(7) . . ?
C25 C26 C29 120.7(7) . . ?
C27 C26 C29 119.0(7) . . ?
C22 C27 C26 122.6(7) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
F8 C28 F7 106.1(7) . . ?
F8 C28 F9 104.5(8) . . ?
F7 C28 F9 103.8(7) . . ?
F8 C28 C24 113.7(7) . . ?
F7 C28 C24 113.8(8) . . ?
F9 C28 C24 113.9(7) . . ?
F12 C29 F10 111.0(10) . . ?
F12 C29 F11 103.5(8) . . ?
F10 C29 F11 100.3(7) . . ?
F12 C29 C26 115.1(7) . . ?
F10 C29 C26 114.0(7) . . ?
F11 C29 C26 111.4(8) . . ?
C35 C30 C31 115.0(6) . . ?
C35 C30 B1 123.9(6) . . ?
C31 C30 B1 120.9(7) . . ?
C32 C31 C30 124.1(7) . . ?
C32 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
C31 C32 C33 119.6(7) . . ?
C31 C32 C37 122.4(8) . . ?
C33 C32 C37 118.0(7) . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 120.9(7) . . ?
C33 C34 C36 118.3(7) . . ?
C35 C34 C36 120.8(7) . . ?
C34 C35 C30 121.8(7) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
F13 C36 F15 106.4(8) . . ?
F13 C36 F14 106.4(8) . . ?
F15 C36 F14 105.2(8) . . ?
F13 C36 C34 115.2(7) . . ?
F15 C36 C34 112.0(7) . . ?
F14 C36 C34 110.9(8) . . ?
F17 C37 F16 107.0(7) . . ?
F17 C37 F18 105.6(7) . . ?
F16 C37 F18 105.8(7) . . ?
F17 C37 C32 113.9(7) . . ?
F16 C37 C32 111.7(7) . . ?
F18 C37 C32 112.5(7) . . ?
C43 C38 C39 114.8(6) . . ?
C43 C38 B1 125.1(6) . . ?
C39 C38 B1 119.9(6) . . ?
C40 C39 C38 122.5(7) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 120.9(7) . . ?
C39 C40 C44 119.0(7) . . ?
C41 C40 C44 120.1(7) . . ?
C40 C41 C42 118.5(7) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 C45 118.9(7) . . ?
C43 C42 C45 120.6(7) . . ?
C38 C43 C42 122.8(7) . . ?
C38 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
F24 C44 F22 105.8(7) . . ?
F24 C44 F23 105.4(8) . . ?
F22 C44 F23 104.1(7) . . ?
F24 C44 C40 115.3(7) . . ?
F22 C44 C40 111.7(7) . . ?
F23 C44 C40 113.7(6) . . ?
F21 C45 F20 106.1(7) . . ?
F21 C45 F19 105.2(8) . . ?
F20 C45 F19 103.6(6) . . ?
F21 C45 C42 113.7(7) . . ?
F20 C45 C42 113.7(7) . . ?
F19 C45 C42 113.5(6) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C46 108.3(12) . . ?
C48 C47 H47A 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 110.6(10) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 112.3(11) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C9 N1 C5 113.3(7) . . ?
C9 N1 C1 111.8(6) . . ?
C5 N1 C1 111.1(7) . . ?
C9 N1 Zn1 107.0(5) . . ?
C5 N1 Zn1 105.9(5) . . ?
C1 N1 Zn1 107.3(5) . . ?
C4 N2 C2 110.5(7) . . ?
C4 N2 C3 106.2(7) . . ?
C2 N2 C3 109.8(7) . . ?
C4 N2 Zn1 114.8(6) . . ?
C2 N2 Zn1 108.9(5) . . ?
C3 N2 Zn1 106.5(5) . . ?
C6 N3 C8 110.7(7) . . ?
C6 N3 C7 110.2(7) . . ?
C8 N3 C7 106.4(7) . . ?
C6 N3 Zn1 107.0(5) . . ?
C8 N3 Zn1 110.1(6) . . ?
C7 N3 Zn1 112.6(6) . . ?
C11 N4 C12 108.3(9) . . ?
C11 N4 C10 109.2(7) . . ?
C12 N4 C10 108.2(7) . . ?
C11 N4 Zn1 115.5(6) . . ?
C12 N4 Zn1 108.0(6) . . ?
C10 N4 Zn1 107.4(5) . . ?
C13 O1 Zn1 128.1(6) . . ?
C14 B1 C30 109.3(6) . . ?
C14 B1 C38 115.3(6) . . ?
C30 B1 C38 104.4(7) . . ?
C14 B1 C22 104.3(7) . . ?
C30 B1 C22 114.0(6) . . ?
C38 B1 C22 109.8(6) . . ?
O1 Zn1 N3 103.4(4) . . ?
O1 Zn1 N4 103.3(3) . . ?
N3 Zn1 N4 117.9(4) . . ?
O1 Zn1 N2 87.3(3) . . ?
N3 Zn1 N2 118.7(3) . . ?
N4 Zn1 N2 117.5(3) . . ?
O1 Zn1 N1 168.2(2) . . ?
N3 Zn1 N1 82.7(3) . . ?
N4 Zn1 N1 82.0(3) . . ?
N2 Zn1 N1 80.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -50.3(11) . . . . ?
N1 C5 C6 N3 -53.1(10) . . . . ?
N1 C9 C10 N4 -51.7(10) . . . . ?
C19 C14 C15 C16 -2.2(11) . . . . ?
B1 C14 C15 C16 -175.0(7) . . . . ?
C14 C15 C16 C17 -0.5(12) . . . . ?
C14 C15 C16 C21 -178.5(7) . . . . ?
C15 C16 C17 C18 1.9(11) . . . . ?
C21 C16 C17 C18 180.0(7) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C16 C17 C18 C20 177.2(7) . . . . ?
C17 C18 C19 C14 -2.3(11) . . . . ?
C20 C18 C19 C14 180.0(7) . . . . ?
C15 C14 C19 C18 3.6(10) . . . . ?
B1 C14 C19 C18 176.2(7) . . . . ?
C19 C18 C20 F6 -10.5(12) . . . . ?
C17 C18 C20 F6 171.7(7) . . . . ?
C19 C18 C20 F5 -132.2(9) . . . . ?
C17 C18 C20 F5 50.0(11) . . . . ?
C19 C18 C20 F4 110.9(9) . . . . ?
C17 C18 C20 F4 -66.9(10) . . . . ?
C17 C16 C21 F3 -103.8(10) . . . . ?
C15 C16 C21 F3 74.3(11) . . . . ?
C17 C16 C21 F2 19.6(12) . . . . ?
C15 C16 C21 F2 -162.3(8) . . . . ?
C17 C16 C21 F1 134.7(8) . . . . ?
C15 C16 C21 F1 -47.2(11) . . . . ?
C27 C22 C23 C24 1.1(10) . . . . ?
B1 C22 C23 C24 175.3(7) . . . . ?
C22 C23 C24 C25 1.9(11) . . . . ?
C22 C23 C24 C28 -179.6(7) . . . . ?
C23 C24 C25 C26 -2.0(11) . . . . ?
C28 C24 C25 C26 179.4(7) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C24 C25 C26 C29 178.8(7) . . . . ?
C23 C22 C27 C26 -3.9(10) . . . . ?
B1 C22 C27 C26 -178.2(7) . . . . ?
C25 C26 C27 C22 3.9(11) . . . . ?
C29 C26 C27 C22 -175.7(7) . . . . ?
C25 C24 C28 F8 75.2(10) . . . . ?
C23 C24 C28 F8 -103.3(9) . . . . ?
C25 C24 C28 F7 -46.4(10) . . . . ?
C23 C24 C28 F7 135.0(8) . . . . ?
C25 C24 C28 F9 -165.2(7) . . . . ?
C23 C24 C28 F9 16.3(11) . . . . ?
C25 C26 C29 F12 -157.7(9) . . . . ?
C27 C26 C29 F12 21.8(13) . . . . ?
C25 C26 C29 F10 72.3(11) . . . . ?
C27 C26 C29 F10 -108.2(10) . . . . ?
C25 C26 C29 F11 -40.4(11) . . . . ?
C27 C26 C29 F11 139.2(7) . . . . ?
C35 C30 C31 C32 -1.7(10) . . . . ?
B1 C30 C31 C32 -176.2(7) . . . . ?
C30 C31 C32 C33 0.7(11) . . . . ?
C30 C31 C32 C37 -178.1(7) . . . . ?
C31 C32 C33 C34 0.5(11) . . . . ?
C37 C32 C33 C34 179.3(7) . . . . ?
C32 C33 C34 C35 -0.5(11) . . . . ?
C32 C33 C34 C36 -178.7(7) . . . . ?
C33 C34 C35 C30 -0.7(11) . . . . ?
C36 C34 C35 C30 177.5(7) . . . . ?
C31 C30 C35 C34 1.7(10) . . . . ?
B1 C30 C35 C34 176.0(7) . . . . ?
C33 C34 C36 F13 -170.3(7) . . . . ?
C35 C34 C36 F13 11.5(11) . . . . ?
C33 C34 C36 F15 -48.5(10) . . . . ?
C35 C34 C36 F15 133.3(8) . . . . ?
C33 C34 C36 F14 68.7(10) . . . . ?
C35 C34 C36 F14 -109.5(9) . . . . ?
C31 C32 C37 F17 -147.1(8) . . . . ?
C33 C32 C37 F17 34.1(10) . . . . ?
C31 C32 C37 F16 91.6(10) . . . . ?
C33 C32 C37 F16 -87.2(9) . . . . ?
C31 C32 C37 F18 -27.1(11) . . . . ?
C33 C32 C37 F18 154.1(7) . . . . ?
C43 C38 C39 C40 -3.0(10) . . . . ?
B1 C38 C39 C40 -177.6(6) . . . . ?
C38 C39 C40 C41 2.6(11) . . . . ?
C38 C39 C40 C44 -174.9(6) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C44 C40 C41 C42 177.3(6) . . . . ?
C40 C41 C42 C43 -1.5(10) . . . . ?
C40 C41 C42 C45 -178.8(7) . . . . ?
C39 C38 C43 C42 1.1(10) . . . . ?
B1 C38 C43 C42 175.5(6) . . . . ?
C41 C42 C43 C38 1.0(11) . . . . ?
C45 C42 C43 C38 178.3(7) . . . . ?
C39 C40 C44 F24 -8.6(10) . . . . ?
C41 C40 C44 F24 173.8(7) . . . . ?
C39 C40 C44 F22 112.1(9) . . . . ?
C41 C40 C44 F22 -65.4(10) . . . . ?
C39 C40 C44 F23 -130.4(8) . . . . ?
C41 C40 C44 F23 52.0(10) . . . . ?
C41 C42 C45 F21 76.6(10) . . . . ?
C43 C42 C45 F21 -100.7(9) . . . . ?
C41 C42 C45 F20 -45.0(10) . . . . ?
C43 C42 C45 F20 137.7(7) . . . . ?
C41 C42 C45 F19 -163.1(7) . . . . ?
C43 C42 C45 F19 19.6(10) . . . . ?
C46 C47 C48 C49 178.9(12) . . . . ?
C47 C48 C49 C50 179.5(11) . . . . ?
C10 C9 N1 C5 -81.3(9) . . . . ?
C10 C9 N1 C1 152.2(7) . . . . ?
C10 C9 N1 Zn1 35.0(8) . . . . ?
C6 C5 N1 C9 150.8(7) . . . . ?
C6 C5 N1 C1 -82.3(8) . . . . ?
C6 C5 N1 Zn1 33.8(8) . . . . ?
C2 C1 N1 C9 -81.8(9) . . . . ?
C2 C1 N1 C5 150.5(8) . . . . ?
C2 C1 N1 Zn1 35.2(9) . . . . ?
C1 C2 N2 C4 164.7(8) . . . . ?
C1 C2 N2 C3 -78.5(9) . . . . ?
C1 C2 N2 Zn1 37.7(9) . . . . ?
C5 C6 N3 C8 -78.2(9) . . . . ?
C5 C6 N3 C7 164.4(7) . . . . ?
C5 C6 N3 Zn1 41.7(8) . . . . ?
C9 C10 N4 C11 165.3(8) . . . . ?
C9 C10 N4 C12 -77.0(10) . . . . ?
C9 C10 N4 Zn1 39.4(8) . . . . ?
O2 C13 O1 Zn1 1.0(17) . . . . ?
C15 C14 B1 C30 -37.0(10) . . . . ?
C19 C14 B1 C30 150.9(6) . . . . ?
C15 C14 B1 C38 -154.2(7) . . . . ?
C19 C14 B1 C38 33.7(10) . . . . ?
C15 C14 B1 C22 85.3(8) . . . . ?
C19 C14 B1 C22 -86.8(8) . . . . ?
C35 C30 B1 C14 145.8(7) . . . . ?
C31 C30 B1 C14 -40.2(9) . . . . ?
C35 C30 B1 C38 -90.3(8) . . . . ?
C31 C30 B1 C38 83.7(7) . . . . ?
C35 C30 B1 C22 29.5(9) . . . . ?
C31 C30 B1 C22 -156.5(6) . . . . ?
C43 C38 B1 C14 30.1(10) . . . . ?
C39 C38 B1 C14 -155.8(6) . . . . ?
C43 C38 B1 C30 -89.8(8) . . . . ?
C39 C38 B1 C30 84.3(8) . . . . ?
C43 C38 B1 C22 147.6(7) . . . . ?
C39 C38 B1 C22 -38.3(9) . . . . ?
C27 C22 B1 C14 94.6(8) . . . . ?
C23 C22 B1 C14 -79.3(8) . . . . ?
C27 C22 B1 C30 -146.3(7) . . . . ?
C23 C22 B1 C30 39.8(9) . . . . ?
C27 C22 B1 C38 -29.5(9) . . . . ?
C23 C22 B1 C38 156.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B F21 0.99 2.56 3.348(16) 136.3 3_676 yes
C2 H2A F6 0.99 2.56 3.527(16) 165.5 3_676 yes
C3 H3C F8 0.98 2.57 3.285(14) 129.7 3_666 yes
C4 H4A O1 0.98 2.47 3.007(16) 114.1 . yes
C5 H5A O2 0.99 2.35 3.338(16) 174.4 2_556 yes
C5 H5B F12 0.99 2.61 3.519(15) 152.9 3_676 yes
C6 H6A F9 0.99 2.69 3.616(16) 155.9 1_565 yes
C8 H8A O2 0.98 2.51 3.360(19) 145.1 . yes
C10 H10A O2 0.99 2.54 3.473(14) 157.4 2_556 yes
C2 H2B F21 0.99 2.56 3.348(16) 136.3 3_676 yes
C2 H2A F6 0.99 2.56 3.527(16) 165.5 3_676 yes
C3 H3C F8 0.98 2.57 3.285(14) 129.7 3_666 yes
C4 H4A O1 0.98 2.47 3.007(16) 114.1 . yes
C5 H5A O2 0.99 2.35 3.338(16) 174.4 2_556 yes
C5 H5B F12 0.99 2.61 3.519(15) 152.9 3_676 yes
C8 H8A O2 0.98 2.51 3.360(19) 145.1 . yes
C10 H10A O2 0.99 2.54 3.473(14) 157.4 2_556 yes
C11 H11C O2 0.98 2.67 3.280(17) 120.8 . yes

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1878267'
_audit_update_record             
;
2018-11-10 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C19 H43 N6 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C54 H62 B F24 N6 Zn'
_chemical_formula_weight         1327.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.312(4)
_cell_length_b                   14.379(4)
_cell_length_c                   17.415(5)
_cell_angle_alpha                99.762(9)
_cell_angle_beta                 108.306(9)
_cell_angle_gamma                102.538(9)
_cell_volume                     2985.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9713
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.476
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            42361
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10510
_reflns_number_gt                8105
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0827P)²+7.4199P] 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         10510
_refine_ls_number_parameters     893
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
C1 C 1.0725(5) 0.5837(5) 0.2275(5) 0.083(2) Uani 1 1 d . . . . .
H1A H 1.008317 0.578257 0.177229 0.100 Uiso 1 1 calc R U . A 1
H1B H 1.115699 0.541781 0.210404 0.100 Uiso 1 1 calc R U . A 1
C3 C 0.9768(4) 0.5960(4) 0.3976(3) 0.0499(12) Uani 1 1 d . . . . .
H3A H 0.990396 0.657448 0.438621 0.075 Uiso 1 1 calc R U . . .
H3B H 0.907776 0.549127 0.392012 0.075 Uiso 1 1 calc R U . . .
H3C H 1.038145 0.567689 0.416382 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8562(6) 0.5937(6) 0.2665(5) 0.099(2) Uani 1 1 d . U . . .
H4A H 0.818643 0.628660 0.296481 0.149 Uiso 1 1 calc R U . B 2
H4B H 0.850326 0.614296 0.214761 0.149 Uiso 1 1 calc R U . B 2
H4C H 0.821557 0.522518 0.252736 0.149 Uiso 1 1 calc R U . B 2
C5 C 1.1416(7) 0.7345(6) 0.1914(4) 0.090(2) Uani 1 1 d . . . . .
H5A H 1.210414 0.736162 0.180303 0.108 Uiso 1 1 calc R U . . .
H5B H 1.078419 0.695806 0.139591 0.108 Uiso 1 1 calc R U . . .
C6 C 1.1345(7) 0.8332(8) 0.2118(6) 0.116(4) Uani 1 1 d . . . . .
H6A H 1.122077 0.857819 0.160789 0.139 Uiso 1 1 calc R U . . .
H6B H 1.206767 0.875245 0.253698 0.139 Uiso 1 1 calc R U . . .
C7 C 0.9385(5) 0.8181(5) 0.1800(4) 0.0641(16) Uani 1 1 d . . . . .
H7A H 0.885262 0.828524 0.206256 0.096 Uiso 1 1 calc R U . . .
H7B H 0.938289 0.858814 0.140135 0.096 Uiso 1 1 calc R U . . .
H7C H 0.917863 0.748502 0.150394 0.096 Uiso 1 1 calc R U . . .
C8 C 1.0746(6) 0.9526(4) 0.2870(4) 0.079(2) Uani 1 1 d . . . . .
H8A H 1.017132 0.961572 0.309129 0.118 Uiso 1 1 calc R U . . .
H8B H 1.146421 0.973599 0.333149 0.118 Uiso 1 1 calc R U . . .
H8C H 1.076941 0.992278 0.246775 0.118 Uiso 1 1 calc R U . . .
C9 C 1.2535(4) 0.6965(3) 0.3164(3) 0.0388(10) Uani 1 1 d . . . . .
H9A H 1.248857 0.681342 0.368752 0.047 Uiso 1 1 calc R U . . .
H9B H 1.296524 0.766545 0.330766 0.047 Uiso 1 1 calc R U . . .
C10 C 1.3183(4) 0.6334(4) 0.2846(3) 0.0441(11) Uani 1 1 d . . . . .
H10A H 1.281555 0.562779 0.276185 0.053 Uiso 1 1 calc R U . . .
H10B H 1.319872 0.643791 0.230210 0.053 Uiso 1 1 calc R U . . .
C11 C 1.4991(5) 0.7517(4) 0.3408(4) 0.0606(15) Uani 1 1 d . . . . .
H11A H 1.573857 0.767494 0.382388 0.091 Uiso 1 1 calc R U . . .
H11B H 1.502339 0.743883 0.284723 0.091 Uiso 1 1 calc R U . . .
H11C H 1.466888 0.805260 0.352228 0.091 Uiso 1 1 calc R U . . .
C12 C 1.4819(5) 0.5814(4) 0.3330(3) 0.0548(14) Uani 1 1 d . . . . .
H12A H 1.435811 0.520082 0.336193 0.082 Uiso 1 1 calc R U . . .
H12B H 1.488569 0.572301 0.277982 0.082 Uiso 1 1 calc R U . . .
H12C H 1.555487 0.599004 0.376679 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8848(8) 0.8577(9) 0.4261(6) 0.138(5) Uani 1 1 d . . . . .
C14 C 0.8455(8) 0.8191(10) 0.4780(7) 0.170(6) Uani 1 1 d . . . . .
H14A H 0.784530 0.844655 0.482594 0.256 Uiso 1 1 calc R U . . .
H14B H 0.818441 0.747170 0.456623 0.256 Uiso 1 1 calc R U . . .
H14C H 0.904213 0.836620 0.533219 0.256 Uiso 1 1 calc R U . . .
C15 C 0.8125(5) 0.8881(4) 0.3556(4) 0.0574(14) Uani 1 1 d . . . . .
H15A H 0.855995 0.915071 0.324147 0.086 Uiso 1 1 calc R U . . .
H15B H 0.751324 0.830661 0.318375 0.086 Uiso 1 1 calc R U . . .
H15C H 0.782816 0.938475 0.378243 0.086 Uiso 1 1 calc R U . . .
C16 C 1.0733(5) 0.8613(4) 0.4665(3) 0.0528(14) Uani 1 1 d . . . . .
H16 H 1.084352 0.898945 0.520400 0.063 Uiso 1 1 calc R U . . .
C17 C 1.2660(5) 0.8758(5) 0.5156(4) 0.084(2) Uani 1 1 d D . . . .
C18 C 1.3043(6) 0.8131(8) 0.5586(7) 0.155(5) Uani 1 1 d D . . . .
H18A H 1.378385 0.847415 0.600297 0.233 Uiso 1 1 calc R U . . .
H18B H 1.254572 0.789594 0.586977 0.233 Uiso 1 1 calc R U . . .
H18C H 1.307696 0.756909 0.519933 0.233 Uiso 1 1 calc R U . . .
C19 C 1.3398(4) 0.9557(4) 0.4990(4) 0.0664(16) Uani 1 1 d . . . . .
H19A H 1.295967 0.992521 0.466975 0.100 Uiso 1 1 calc R U . . .
H19B H 1.393103 1.000289 0.552152 0.100 Uiso 1 1 calc R U . . .
H19C H 1.379488 0.927569 0.466706 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5027(3) 0.6291(3) 0.8580(2) 0.0218(8) Uani 1 1 d . . . . .
C21 C 0.4412(3) 0.5397(3) 0.8624(2) 0.0219(8) Uani 1 1 d . . . . .
H21 H 0.363574 0.527195 0.847183 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4895(3) 0.4682(3) 0.8881(2) 0.0231(8) Uani 1 1 d . . . . .
C23 C 0.6023(3) 0.4832(3) 0.9110(2) 0.0291(9) Uani 1 1 d . . . . .
H23 H 0.635407 0.434380 0.928501 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6657(3) 0.5717(3) 0.9078(3) 0.0316(9) Uani 1 1 d . . . . .
C25 C 0.6168(3) 0.6420(3) 0.8815(2) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.662262 0.701552 0.879161 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4181(3) 0.3714(3) 0.8855(2) 0.0291(9) Uani 1 1 d . . . . .
C27 C 0.7883(4) 0.5909(4) 0.9312(4) 0.0524(14) Uani 1 1 d . . . . .
C28 C 0.3222(3) 0.7013(3) 0.8162(2) 0.0236(8) Uani 1 1 d . . . . .
C29 C 0.2949(3) 0.6915(3) 0.8865(2) 0.0250(8) Uani 1 1 d . . . . .
H29 H 0.347388 0.680835 0.933112 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1936(3) 0.6970(3) 0.8901(2) 0.0268(8) Uani 1 1 d . . . . .
C31 C 0.1152(3) 0.7150(3) 0.8246(3) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.046477 0.719914 0.827666 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1401(3) 0.7255(3) 0.7551(3) 0.0314(9) Uani 1 1 d . . . . .
C33 C 0.2419(3) 0.7189(3) 0.7513(3) 0.0290(9) Uani 1 1 d . . . . .
H33 H 0.256825 0.726777 0.702553 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1642(3) 0.6837(3) 0.9641(3) 0.0348(10) Uani 1 1 d . . . . .
C35 C 0.0579(4) 0.7454(4) 0.6831(3) 0.0506(13) Uani 1 1 d . . . . .
C36 C 0.5188(3) 0.8233(3) 0.8707(3) 0.0282(9) Uani 1 1 d . . . . .
C37 C 0.5065(3) 0.9003(3) 0.8332(3) 0.0355(10) Uani 1 1 d . . . . .
H37 H 0.460008 0.885346 0.776034 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5604(4) 0.9987(3) 0.8767(3) 0.0416(11) Uani 1 1 d . . . . .
C39 C 0.6268(4) 1.0234(3) 0.9600(3) 0.0458(12) Uani 1 1 d . . . . .
H39 H 0.662803 1.090466 0.989783 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6402(3) 0.9487(3) 0.9995(3) 0.0383(10) Uani 1 1 d . . . . .
C41 C 0.5863(3) 0.8507(3) 0.9550(3) 0.0304(9) Uani 1 1 d . . . . .
H41 H 0.596065 0.800492 0.983374 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5484(5) 1.0764(4) 0.8314(5) 0.0633(17) Uani 1 1 d . . . . .
C43 C 0.7146(4) 0.9751(3) 1.0885(3) 0.0493(12) Uani 1 1 d . . . . .
C44 C 0.4521(3) 0.6873(3) 0.7233(2) 0.0264(8) Uani 1 1 d . . . . .
C45 C 0.3731(3) 0.6108(3) 0.6571(2) 0.0274(8) Uani 1 1 d . . . . .
H45 H 0.313105 0.571697 0.666694 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3784(4) 0.5895(3) 0.5779(3) 0.0341(9) Uani 1 1 d . . . . .
C47 C 0.4647(4) 0.6441(4) 0.5616(3) 0.0438(11) Uani 1 1 d . . . . .
H47 H 0.468249 0.631091 0.507351 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5458(4) 0.7181(4) 0.6266(3) 0.0456(12) Uani 1 1 d . . . . .
C49 C 0.5400(4) 0.7391(3) 0.7050(3) 0.0366(10) Uani 1 1 d . . . . .
H49 H 0.597567 0.790539 0.748169 0.044 Uiso 1 1 calc R U . . .
C50 C 0.2884(4) 0.5097(4) 0.5097(3) 0.0452(12) Uani 1 1 d . . . . .
C51 C 0.6406(5) 0.7798(6) 0.6115(4) 0.073(2) Uani 1 1 d . . . . .
C52 C 1.0335(8) 1.0004(7) 1.0383(5) 0.110(3) Uani 1 1 d D U . . .
H52A H 1.088770 0.964408 1.037302 0.132 Uiso 1 1 calc R U . . .
H52B H 0.993503 0.979280 1.074572 0.132 Uiso 1 1 calc R U . . .
C53 C 1.0763(13) 1.1038(9) 1.0554(8) 0.188(5) Uani 1 1 d D U . . .
H53A H 1.113986 1.123264 1.017354 0.225 Uiso 1 1 calc R U . . .
H53B H 1.018893 1.138022 1.053851 0.225 Uiso 1 1 calc R U . . .
C54 C 1.1487(13) 1.1184(11) 1.1347(8) 0.276(11) Uani 1 1 d D U . . .
H54A H 1.188055 1.188796 1.158260 0.414 Uiso 1 1 calc R U . . .
H54B H 1.108067 1.095794 1.169472 0.414 Uiso 1 1 calc R U . . .
H54C H 1.201946 1.081224 1.133441 0.414 Uiso 1 1 calc R U . . .
N1 N 1.1409(3) 0.6851(3) 0.2594(2) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.9681(4) 0.6161(3) 0.3171(2) 0.0529(11) Uani 1 1 d . . . . .
N3 N 1.4310(3) 0.6605(3) 0.3454(2) 0.0419(9) Uani 1 1 d . . . . .
N4 N 1.0490(3) 0.8459(3) 0.2443(2) 0.0432(9) Uani 1 1 d . . . . .
N5 N 1.1559(3) 0.8372(3) 0.4504(2) 0.0392(9) Uani 1 1 d . . . . .
N6 N 0.9767(4) 0.8325(3) 0.4073(3) 0.0488(10) Uani 1 1 d . . . . .
B1 B 0.4480(3) 0.7091(3) 0.8176(3) 0.0241(9) Uani 1 1 d . . . . .
F4 F 0.0795(3) 0.6053(3) 0.9461(2) 0.0755(11) Uani 1 1 d . . . . .
F5 F 0.1348(3) 0.7600(3) 0.9970(2) 0.0747(11) Uani 1 1 d . . . . .
F6 F 0.2468(2) 0.6761(2) 1.02753(16) 0.0483(7) Uani 1 1 d . . . . .
F7 F 0.3298(2) 0.37876(18) 0.90494(17) 0.0442(6) Uani 1 1 d . . . . .
F8 F 0.3768(2) 0.30896(19) 0.80971(16) 0.0534(8) Uani 1 1 d . . . . .
F9 F 0.4720(2) 0.32576(19) 0.93822(18) 0.0526(7) Uani 1 1 d . . . . .
F13 F 0.4541(3) 1.0534(2) 0.7669(3) 0.0830(11) Uani 1 1 d . . . . .
F14 F 0.6291(4) 1.1022(4) 0.8059(4) 0.150(3) Uani 1 1 d . . . . .
F15 F 0.5500(4) 1.1599(3) 0.8812(3) 0.1102(16) Uani 1 1 d . . . . .
F16 F 0.8208(3) 1.0028(4) 1.0994(2) 0.0934(13) Uani 1 1 d . . . . .
F17 F 0.6997(3) 1.0488(3) 1.1363(2) 0.0853(12) Uani 1 1 d . . . . .
F18 F 0.7052(4) 0.9016(3) 1.1253(2) 0.0917(13) Uani 1 1 d . . . . .
Zn1 Zn 1.05896(4) 0.76245(3) 0.33294(3) 0.02871(15) Uani 1 1 d . . . . .
C2 C 1.0362(6) 0.5507(5) 0.2841(5) 0.0384(17) Uani 0.649(5) 1 d . . P C 1
H2A H 1.100208 0.550493 0.332184 0.046 Uiso 1 1 calc R U . C 1
H2B H 0.988466 0.481845 0.258811 0.046 Uiso 1 1 calc R U . C 1
F1 F 0.0332(10) 0.6787(7) 0.6123(7) 0.105(5) Uani 0.649(5) 1 d . . P C 1
F2 F 0.1021(6) 0.8328(7) 0.6697(6) 0.099(3) Uani 0.649(5) 1 d . . P C 1
F3 F -0.0304(7) 0.7556(9) 0.6940(5) 0.091(2) Uani 0.649(5) 1 d . U P C 1
F10 F 0.8219(3) 0.6181(4) 0.8671(3) 0.0595(15) Uani 0.649(5) 1 d . . P C 1
F11 F 0.8228(6) 0.5110(5) 0.9330(6) 0.081(3) Uani 0.649(5) 1 d . . P C 1
F12 F 0.8465(6) 0.6576(6) 0.9950(4) 0.074(2) Uani 0.649(5) 1 d . U P C 1
F19 F 0.6324(8) 0.8654(8) 0.6080(9) 0.138(4) Uani 0.649(5) 1 d . U P C 1
F20 F 0.6532(6) 0.7353(6) 0.5427(4) 0.104(3) Uani 0.649(5) 1 d . U P C 1
F21 F 0.7353(6) 0.7986(7) 0.6699(5) 0.101(2) Uani 0.649(5) 1 d . U P C 1
F22 F 0.2948(8) 0.4952(7) 0.4376(4) 0.109(4) Uani 0.649(5) 1 d . . P C 1
F23 F 0.1860(5) 0.5277(5) 0.4941(4) 0.0789(18) Uani 0.649(5) 1 d . U P C 1
F24 F 0.2630(5) 0.4248(4) 0.5315(4) 0.066(2) Uani 0.649(5) 1 d . . P C 1
C2' C 0.9498(13) 0.5538(11) 0.2439(11) 0.056(4) Uani 0.351(5) 1 d . . P C 2
F1' F 0.0645(13) 0.7190(14) 0.6128(10) 0.066(4) Uani 0.351(5) 1 d . U P C 2
F2' F 0.0519(16) 0.8306(11) 0.6928(10) 0.093(5) Uani 0.351(5) 1 d . U P C 2
F3' F -0.0477(9) 0.6905(11) 0.6698(8) 0.072(4) Uani 0.351(5) 1 d . U P C 2
F10' F 0.8225(11) 0.5379(12) 0.9008(9) 0.084(5) Uani 0.351(5) 1 d . U P C 2
F11' F 0.8293(7) 0.5728(8) 1.0200(6) 0.065(3) Uani 0.351(5) 1 d . U P C 2
F12' F 0.8436(7) 0.6900(7) 0.9693(7) 0.054(3) Uani 0.351(5) 1 d . U P C 2
F19' F 0.6108(10) 0.7991(10) 0.5370(7) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F20' F 0.7344(9) 0.7473(10) 0.6429(8) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F21' F 0.6758(11) 0.8753(10) 0.6596(8) 0.076(3) Uani 0.351(5) 1 d . U P C 2
F22' F 0.2326(11) 0.5417(8) 0.4548(8) 0.077(3) Uani 0.351(5) 1 d . U P C 2
F23' F 0.2299(12) 0.4529(11) 0.5293(9) 0.073(4) Uani 0.351(5) 1 d . U P C 2
F24' F 0.3368(11) 0.4534(11) 0.4715(10) 0.099(5) Uani 0.351(5) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.339(10) . ?
C1 N1 1.447(8) . ?
C1 C2' 1.721(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 N2 1.453(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.403(8) . ?
C4 C2' 1.606(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.434(11) . ?
C5 N1 1.483(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.453(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.461(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.500(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.470(6) . ?
C9 C10 1.530(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.460(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.454(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.464(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.319(10) . ?
C13 N6 1.463(7) . ?
C13 C15 1.499(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N6 1.297(7) . ?
C16 N5 1.317(7) . ?
C16 Zn1 2.439(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.350(8) . ?
C17 N5 1.460(6) . ?
C17 C19 1.474(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.393(5) . ?
C20 C25 1.404(5) . ?
C20 B1 1.633(5) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 C26 1.489(5) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 C27 1.501(6) . ?
C25 H25 0.9500 . ?
C26 F8 1.334(5) . ?
C26 F9 1.335(5) . ?
C26 F7 1.340(5) . ?
C27 F10' 1.111(12) . ?
C27 F12 1.237(8) . ?
C27 F11 1.328(8) . ?
C27 F12' 1.389(11) . ?
C27 F10 1.408(8) . ?
C27 F11' 1.558(11) . ?
C28 C33 1.392(5) . ?
C28 C29 1.403(5) . ?
C28 B1 1.645(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(6) . ?
C30 C34 1.489(6) . ?
C31 C32 1.374(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(6) . ?
C32 C35 1.498(6) . ?
C33 H33 0.9500 . ?
C34 F4 1.322(5) . ?
C34 F6 1.331(5) . ?
C34 F5 1.341(5) . ?
C35 F2' 1.232(13) . ?
C35 F1' 1.255(16) . ?
C35 F3 1.282(8) . ?
C35 F1 1.325(11) . ?
C35 F2 1.358(9) . ?
C35 F3' 1.380(13) . ?
C36 C37 1.391(6) . ?
C36 C41 1.393(6) . ?
C36 B1 1.645(6) . ?
C37 C38 1.395(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(7) . ?
C38 C42 1.480(7) . ?
C39 C40 1.384(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(6) . ?
C40 C43 1.483(7) . ?
C41 H41 0.9500 . ?
C42 F14 1.293(7) . ?
C42 F13 1.325(7) . ?
C42 F15 1.348(7) . ?
C43 F16 1.324(6) . ?
C43 F17 1.324(6) . ?
C43 F18 1.329(6) . ?
C44 C45 1.396(6) . ?
C44 C49 1.400(6) . ?
C44 B1 1.640(6) . ?
C45 C46 1.388(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(6) . ?
C46 C50 1.487(7) . ?
C47 C48 1.380(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(6) . ?
C48 C51 1.501(7) . ?
C49 H49 0.9500 . ?
C50 F23' 1.173(13) . ?
C50 F22' 1.235(11) . ?
C50 F22 1.269(7) . ?
C50 F24 1.345(8) . ?
C50 F24' 1.352(12) . ?
C50 F23 1.393(8) . ?
C51 F19 1.268(11) . ?
C51 F21 1.285(10) . ?
C51 F19' 1.328(12) . ?
C51 F20 1.337(9) . ?
C51 F21' 1.375(15) . ?
C51 F20' 1.411(14) . ?
C52 C52 1.349(18) 2_777 ?
C52 C53 1.414(11) . ?
C52 C53 1.941(17) 2_777 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.363(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1 Zn1 2.232(4) . ?
N2 C2' 1.346(16) . ?
N2 C2 1.598(8) . ?
N2 Zn1 2.111(4) . ?
N4 Zn1 2.099(4) . ?
N5 Zn1 2.000(4) . ?
N6 Zn1 2.195(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 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
C2 C1 N1 112.3(5) . . ?
N1 C1 C2' 118.2(6) . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C2' 52.6(7) . . ?
N2 C4 H4A 109.5 . . ?
C2' C4 H4A 162.1 . . ?
N2 C4 H4B 109.5 . . ?
C2' C4 H4B 80.1 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
C2' C4 H4C 80.1 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 112.2(5) . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 N4 116.1(7) . . ?
C5 C6 H6A 108.3 . . ?
N4 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
N4 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 117.0(4) . . ?
N1 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
N1 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
N3 C10 C9 109.6(4) . . ?
N3 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N6 121.4(6) . . ?
C14 C13 C15 121.3(7) . . ?
N6 C13 C15 111.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 N5 118.6(4) . . ?
N6 C16 Zn1 63.6(3) . . ?
N5 C16 Zn1 55.0(2) . . ?
N6 C16 H16 120.7 . . ?
N5 C16 H16 120.7 . . ?
Zn1 C16 H16 175.6 . . ?
C18 C17 N5 117.1(6) . . ?
C18 C17 C19 122.3(7) . . ?
N5 C17 C19 113.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.4(3) . . ?
C21 C20 B1 123.8(3) . . ?
C25 C20 B1 120.3(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 C26 119.5(3) . . ?
C21 C22 C26 119.6(3) . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 C27 119.4(4) . . ?
C23 C24 C27 120.0(4) . . ?
C24 C25 C20 122.7(4) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
F8 C26 F9 106.5(3) . . ?
F8 C26 F7 105.1(3) . . ?
F9 C26 F7 106.3(3) . . ?
F8 C26 C22 112.4(3) . . ?
F9 C26 C22 112.7(3) . . ?
F7 C26 C22 113.2(3) . . ?
F12 C27 F11 110.3(7) . . ?
F10' C27 F12' 124.7(11) . . ?
F12 C27 F10 105.1(6) . . ?
F11 C27 F10 98.2(6) . . ?
F10' C27 C24 120.6(8) . . ?
F12 C27 C24 115.8(6) . . ?
F11 C27 C24 114.5(5) . . ?
F12' C27 C24 111.2(6) . . ?
F10 C27 C24 111.0(4) . . ?
F10' C27 F11' 97.0(10) . . ?
F12' C27 F11' 87.0(7) . . ?
C24 C27 F11' 104.7(5) . . ?
C33 C28 C29 115.5(3) . . ?
C33 C28 B1 122.6(3) . . ?
C29 C28 B1 121.2(3) . . ?
C30 C29 C28 121.9(4) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 C34 121.5(4) . . ?
C31 C30 C34 117.2(3) . . ?
C32 C31 C30 117.9(4) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 C35 119.6(4) . . ?
C33 C32 C35 119.7(4) . . ?
C28 C33 C32 122.6(4) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
F4 C34 F6 107.0(4) . . ?
F4 C34 F5 105.3(4) . . ?
F6 C34 F5 104.4(4) . . ?
F4 C34 C30 112.9(4) . . ?
F6 C34 C30 113.9(3) . . ?
F5 C34 C30 112.6(3) . . ?
F2' C35 F1' 108.0(12) . . ?
F3 C35 F1 110.5(8) . . ?
F3 C35 F2 103.4(7) . . ?
F1 C35 F2 105.1(8) . . ?
F2' C35 F3' 103.4(11) . . ?
F1' C35 F3' 101.8(10) . . ?
F2' C35 C32 115.7(8) . . ?
F1' C35 C32 116.1(8) . . ?
F3 C35 C32 115.4(5) . . ?
F1 C35 C32 111.5(6) . . ?
F2 C35 C32 110.2(5) . . ?
F3' C35 C32 110.2(6) . . ?
C37 C36 C41 115.9(4) . . ?
C37 C36 B1 119.9(4) . . ?
C41 C36 B1 124.1(3) . . ?
C36 C37 C38 122.1(4) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 C42 120.2(4) . . ?
C37 C38 C42 119.1(5) . . ?
C38 C39 C40 118.8(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 C43 118.8(4) . . ?
C41 C40 C43 121.2(4) . . ?
C36 C41 C40 122.7(4) . . ?
C36 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
F14 C42 F13 108.5(6) . . ?
F14 C42 F15 105.0(5) . . ?
F13 C42 F15 104.4(5) . . ?
F14 C42 C38 112.2(5) . . ?
F13 C42 C38 114.4(4) . . ?
F15 C42 C38 111.6(6) . . ?
F16 C43 F17 105.0(4) . . ?
F16 C43 F18 104.1(5) . . ?
F17 C43 F18 105.5(5) . . ?
F16 C43 C40 113.5(4) . . ?
F17 C43 C40 113.7(4) . . ?
F18 C43 C40 114.1(4) . . ?
C45 C44 C49 115.1(4) . . ?
C45 C44 B1 122.5(3) . . ?
C49 C44 B1 122.2(4) . . ?
C46 C45 C44 122.9(4) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 C50 119.9(4) . . ?
C45 C46 C50 119.7(4) . . ?
C48 C47 C46 118.0(4) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C49 C48 C47 121.4(4) . . ?
C49 C48 C51 118.8(5) . . ?
C47 C48 C51 119.7(4) . . ?
C48 C49 C44 122.2(4) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
F23' C50 F22' 109.8(11) . . ?
F22 C50 F24 111.8(7) . . ?
F23' C50 F24' 103.4(11) . . ?
F22' C50 F24' 105.7(10) . . ?
F22 C50 F23 102.4(7) . . ?
F24 C50 F23 97.4(6) . . ?
F23' C50 C46 117.2(8) . . ?
F22' C50 C46 112.5(7) . . ?
F22 C50 C46 117.4(5) . . ?
F24 C50 C46 113.4(4) . . ?
F24' C50 C46 107.2(7) . . ?
F23 C50 C46 112.0(4) . . ?
F19 C51 F21 102.3(9) . . ?
F19 C51 F20 110.3(8) . . ?
F21 C51 F20 104.4(7) . . ?
F19' C51 F21' 97.7(10) . . ?
F19' C51 F20' 122.3(9) . . ?
F21' C51 F20' 101.7(9) . . ?
F19 C51 C48 112.7(7) . . ?
F21 C51 C48 114.7(6) . . ?
F19' C51 C48 112.9(7) . . ?
F20 C51 C48 111.7(6) . . ?
F21' C51 C48 111.8(7) . . ?
F20' C51 C48 109.0(7) . . ?
C52 C52 C53 89.2(11) 2_777 . ?
C52 C52 C53 46.8(6) 2_777 2_777 ?
C53 C52 C53 136.0(8) . 2_777 ?
C52 C52 H52A 113.8 2_777 . ?
C53 C52 H52A 113.8 . . ?
C53 C52 H52A 89.2 2_777 . ?
C52 C52 H52B 113.8 2_777 . ?
C53 C52 H52B 113.8 . . ?
C53 C52 H52B 89.2 2_777 . ?
H52A C52 H52B 111.0 . . ?
C54 C53 C52 97.1(9) . . ?
C54 C53 C52 141.1(11) . 2_777 ?
C52 C53 C52 44.0(8) . 2_777 ?
C54 C53 H53A 112.3 . . ?
C52 C53 H53A 112.3 . . ?
C52 C53 H53A 88.7 2_777 . ?
C54 C53 H53B 112.3 . . ?
C52 C53 H53B 112.3 . . ?
C52 C53 H53B 88.3 2_777 . ?
H53A C53 H53B 109.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C9 113.3(4) . . ?
C1 N1 C5 112.0(5) . . ?
C9 N1 C5 111.7(5) . . ?
C1 N1 Zn1 105.6(3) . . ?
C9 N1 Zn1 107.6(3) . . ?
C5 N1 Zn1 106.0(3) . . ?
C2' N2 C4 71.4(8) . . ?
C2' N2 C3 129.5(8) . . ?
C4 N2 C3 109.5(5) . . ?
C4 N2 C2 115.6(5) . . ?
C3 N2 C2 103.2(5) . . ?
C2' N2 Zn1 114.6(7) . . ?
C4 N2 Zn1 113.1(4) . . ?
C3 N2 Zn1 110.8(3) . . ?
C2 N2 Zn1 104.0(3) . . ?
C11 N3 C10 111.8(4) . . ?
C11 N3 C12 109.7(4) . . ?
C10 N3 C12 110.7(4) . . ?
C6 N4 C7 113.9(5) . . ?
C6 N4 C8 109.1(6) . . ?
C7 N4 C8 106.5(4) . . ?
C6 N4 Zn1 105.2(3) . . ?
C7 N4 Zn1 112.7(3) . . ?
C8 N4 Zn1 109.4(3) . . ?
C16 N5 C17 118.2(5) . . ?
C16 N5 Zn1 92.3(3) . . ?
C17 N5 Zn1 149.3(4) . . ?
C16 N6 C13 118.4(6) . . ?
C16 N6 Zn1 84.4(3) . . ?
C13 N6 Zn1 157.1(6) . . ?
C20 B1 C44 103.2(3) . . ?
C20 B1 C28 114.8(3) . . ?
C44 B1 C28 112.3(3) . . ?
C20 B1 C36 112.1(3) . . ?
C44 B1 C36 110.8(3) . . ?
C28 B1 C36 103.8(3) . . ?
N5 Zn1 N4 114.93(16) . . ?
N5 Zn1 N2 115.91(15) . . ?
N4 Zn1 N2 128.80(17) . . ?
N5 Zn1 N6 64.60(17) . . ?
N4 Zn1 N6 100.07(15) . . ?
N2 Zn1 N6 95.95(17) . . ?
N5 Zn1 N1 115.34(16) . . ?
N4 Zn1 N1 82.33(16) . . ?
N2 Zn1 N1 81.74(17) . . ?
N6 Zn1 N1 177.41(16) . . ?
N5 Zn1 C16 32.65(18) . . ?
N4 Zn1 C16 110.96(16) . . ?
N2 Zn1 C16 108.16(17) . . ?
N6 Zn1 C16 31.95(18) . . ?
N1 Zn1 C16 147.89(18) . . ?
C1 C2 N2 112.5(5) . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C2' C4 55.9(6) . . ?
N2 C2' C1 105.1(10) . . ?
C4 C2' C1 146.4(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A N6 0.98 2.70 3.377(7) 126.9 . yes
C3 H3B F23'^b 0.98 2.61 3.369(14) 134.5 2_666 yes
C3 H3C F23^a 0.98 2.26 3.217(8) 164.4 1_655 yes
C3 H3C F22'^b 0.98 2.59 3.533(15) 161.6 1_655 yes
C7 H7C F12^a 0.98 2.56 3.313(9) 133.1 1_554 yes
C11 H11A F19'^b 0.98 2.52 3.151(13) 121.9 1_655 yes
C12 H12C F24^a 0.98 2.58 3.504(8) 158.2 2_766 yes
C14 H14B F24^a 0.98 2.55 3.444(14) 152.4 2_666 yes
C15 H15B F8 0.98 2.55 3.499(7) 162.2 2_666 yes
C3 H3A N6 0.98 2.70 3.377(7) 126.9 . yes
C3 H3B F23'^b 0.98 2.61 3.369(14) 134.5 2_666 yes
C3 H3C F23^a 0.98 2.26 3.217(8) 164.4 1_655 yes
C3 H3C F22'^b 0.98 2.59 3.533(15) 161.6 1_655 yes
C7 H7C F12^a 0.98 2.56 3.313(9) 133.1 1_554 yes
C11 H11A F19'^b 0.98 2.52 3.151(13) 121.9 1_655 yes
C12 H12C F24^a 0.98 2.58 3.504(8) 158.2 2_766 yes
C14 H14B F24^a 0.98 2.55 3.444(14) 152.4 2_666 yes
C15 H15B F8 0.98 2.55 3.499(7) 162.2 2_666 yes

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1878266'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C25 H41 N4 O Zn, C H2 Cl2 '
_chemical_formula_sum            'C58 H55 B Cl2 F24 N4 O Zn'
_chemical_formula_weight         1427.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.54(3)
_cell_length_b                   19.77(5)
_cell_length_c                   26.08(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.01(5)
_cell_angle_gamma                90
_cell_volume                     6369(28)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9130
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.99

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.489
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            61247
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11193
_reflns_number_gt                7830
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0516P)²+12.4018P] 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         11193
_refine_ls_number_parameters     826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1934(4) 0.8803(2) 0.22798(16) 0.0401(10) Uani 1 1 d . . . . .
H1A H -0.187537 0.930188 0.226295 0.048 Uiso 1 1 calc R U . . .
H1B H -0.268097 0.868912 0.232496 0.048 Uiso 1 1 calc R U . . .
C2 C -0.1705(4) 0.8495(2) 0.17793(16) 0.0401(10) Uani 1 1 d . . . . .
H2A H -0.226222 0.864697 0.148551 0.048 Uiso 1 1 calc R U . . .
H2B H -0.099218 0.865429 0.171486 0.048 Uiso 1 1 calc R U . . .
C3 C -0.1199(4) 0.7473(2) 0.13718(15) 0.0463(11) Uani 1 1 d . . . . .
H3A H -0.161760 0.761749 0.103706 0.069 Uiso 1 1 calc R U . . .
H3B H -0.119044 0.697778 0.138976 0.069 Uiso 1 1 calc R U . . .
H3C H -0.045550 0.764168 0.140481 0.069 Uiso 1 1 calc R U . . .
C4 C -0.2830(3) 0.7489(2) 0.17360(17) 0.0459(11) Uani 1 1 d . . . . .
H4A H -0.319945 0.769290 0.199928 0.069 Uiso 1 1 calc R U . . .
H4B H -0.281615 0.699594 0.177735 0.069 Uiso 1 1 calc R U . . .
H4C H -0.321679 0.760599 0.138790 0.069 Uiso 1 1 calc R U . . .
C5 C -0.0125(3) 0.89359(19) 0.27945(16) 0.0367(10) Uani 1 1 d . . . . .
H5A H -0.020757 0.935614 0.299037 0.044 Uiso 1 1 calc R U . . .
H5B H 0.002717 0.906518 0.244771 0.044 Uiso 1 1 calc R U . . .
C6 C 0.0815(3) 0.85293(19) 0.30820(16) 0.0353(10) Uani 1 1 d . . . . .
H6A H 0.149724 0.878150 0.308195 0.042 Uiso 1 1 calc R U . . .
H6B H 0.072267 0.846742 0.344833 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1378(3) 0.7918(2) 0.23608(16) 0.0381(10) Uani 1 1 d . . . . .
H7A H 0.212641 0.807676 0.245425 0.057 Uiso 1 1 calc R U . . .
H7B H 0.095972 0.824075 0.212067 0.057 Uiso 1 1 calc R U . . .
H7C H 0.136938 0.747429 0.219236 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1590(3) 0.7406(2) 0.32033(17) 0.0383(10) Uani 1 1 d . . . . .
H8A H 0.232452 0.759192 0.327862 0.057 Uiso 1 1 calc R U . . .
H8B H 0.160869 0.695712 0.304532 0.057 Uiso 1 1 calc R U . . .
H8C H 0.129934 0.736795 0.352742 0.057 Uiso 1 1 calc R U . . .
C9 C -0.1615(4) 0.8537(2) 0.32144(17) 0.0388(10) Uani 1 1 d . . . . .
H9A H -0.205369 0.895058 0.322954 0.047 Uiso 1 1 calc R U . . .
H9B H -0.102061 0.854025 0.351892 0.047 Uiso 1 1 calc R U . . .
C10 C -0.2315(3) 0.7920(2) 0.32393(17) 0.0378(10) Uani 1 1 d . . . . .
H10A H -0.255009 0.790565 0.358243 0.045 Uiso 1 1 calc R U . . .
H10B H -0.297146 0.795611 0.296813 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2520(3) 0.6728(2) 0.30463(18) 0.0407(11) Uani 1 1 d . . . . .
H11A H -0.213586 0.630899 0.299337 0.061 Uiso 1 1 calc R U . . .
H11B H -0.303840 0.683432 0.273017 0.061 Uiso 1 1 calc R U . . .
H11C H -0.290819 0.666966 0.333859 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0975(4) 0.7101(2) 0.36410(15) 0.0409(11) Uani 1 1 d . . . . .
H12A H -0.047798 0.747924 0.374431 0.061 Uiso 1 1 calc R U . . .
H12B H -0.056022 0.670024 0.357496 0.061 Uiso 1 1 calc R U . . .
H12C H -0.138187 0.700421 0.392093 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0594(3) 0.60416(17) 0.22029(14) 0.0258(8) Uani 1 1 d . . . . .
H13 H -0.131631 0.615305 0.199141 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0761(3) 0.55225(17) 0.26159(14) 0.0240(8) Uani 1 1 d . . . . .
C15 C -0.1703(3) 0.51355(19) 0.25671(15) 0.0312(9) Uani 1 1 d . . . . .
H15 H -0.223330 0.517169 0.226049 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1875(3) 0.4697(2) 0.29619(16) 0.0371(10) Uani 1 1 d . . . . .
H16 H -0.252270 0.443851 0.292494 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1106(4) 0.4637(2) 0.34074(17) 0.0419(11) Uani 1 1 d . . . . .
H17 H -0.122562 0.434288 0.367953 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0157(4) 0.5010(2) 0.34553(15) 0.0382(10) Uani 1 1 d . . . . .
H18 H 0.037943 0.496246 0.375867 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0015(3) 0.54486(18) 0.30656(14) 0.0290(9) Uani 1 1 d . . . . .
H19 H 0.066752 0.570231 0.310416 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0130(3) 0.57520(17) 0.18360(14) 0.0254(8) Uani 1 1 d . . . . .
C21 C -0.0311(3) 0.54420(19) 0.13721(15) 0.0335(9) Uani 1 1 d . . . . .
H21 H -0.107488 0.541310 0.127303 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0354(4) 0.5173(2) 0.10500(16) 0.0388(10) Uani 1 1 d . . . . .
H22 H 0.003911 0.496219 0.073218 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1465(4) 0.5207(2) 0.11858(16) 0.0392(10) Uani 1 1 d . . . . .
H23 H 0.191428 0.501871 0.096471 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1919(4) 0.5519(2) 0.16488(18) 0.0421(11) Uani 1 1 d . . . . .
H24 H 0.268359 0.554576 0.174670 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1250(3) 0.5794(2) 0.19704(16) 0.0359(10) Uani 1 1 d . . . . .
H25 H 0.156324 0.601311 0.228495 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6573(3) 0.73928(18) 0.48148(13) 0.0244(8) Uani 1 1 d . . . . .
C27 C 0.7353(3) 0.79098(19) 0.48241(13) 0.0259(8) Uani 1 1 d . . . . .
H27 H 0.711392 0.836402 0.476677 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8456(3) 0.77772(19) 0.49141(13) 0.0264(8) Uani 1 1 d . . . . .
C29 C 0.8845(3) 0.7122(2) 0.50097(13) 0.0272(9) Uani 1 1 d . . . . .
H29 H 0.960043 0.703171 0.508101 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8095(3) 0.66045(19) 0.49974(13) 0.0265(8) Uani 1 1 d . . . . .
C31 C 0.6989(3) 0.67406(19) 0.48954(14) 0.0265(8) Uani 1 1 d . . . . .
H31 H 0.649701 0.637275 0.488018 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9266(3) 0.8333(2) 0.49214(16) 0.0345(10) Uani 1 1 d . . . . .
C33 C 0.8468(3) 0.5890(2) 0.50902(17) 0.0391(10) Uani 1 1 d . . . . .
C34 C 0.4916(3) 0.82547(18) 0.49304(13) 0.0246(8) Uani 1 1 d . . . . .
C35 C 0.3934(3) 0.85732(19) 0.47250(14) 0.0264(8) Uani 1 1 d . . . . .
H35 H 0.351141 0.839524 0.441683 0.032 Uiso 1 1 calc R U . . .
C36 C 0.3555(3) 0.91376(19) 0.49544(14) 0.0289(9) Uani 1 1 d . . . . .
C37 C 0.4154(3) 0.9412(2) 0.54074(15) 0.0324(9) Uani 1 1 d . . . . .
H37 H 0.390563 0.980114 0.556464 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5120(3) 0.9103(2) 0.56225(14) 0.0305(9) Uani 1 1 d . . . . .
C39 C 0.5485(3) 0.85345(19) 0.53900(14) 0.0284(9) Uani 1 1 d . . . . .
H39 H 0.614464 0.832904 0.554954 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2494(3) 0.9451(2) 0.47280(17) 0.0389(10) Uani 1 1 d . . . . .
C41 C 0.5739(4) 0.9387(2) 0.61205(16) 0.0433(11) Uani 1 1 d . . . . .
C42 C 0.4997(3) 0.7553(2) 0.40357(14) 0.0262(8) Uani 1 1 d . . . . .
C43 C 0.5007(3) 0.8140(2) 0.37411(15) 0.0322(9) Uani 1 1 d . . . . .
H43 H 0.513773 0.856165 0.391595 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4831(3) 0.8131(2) 0.31973(16) 0.0399(11) Uani 1 1 d . . . . .
C45 C 0.4627(3) 0.7529(3) 0.29270(15) 0.0425(11) Uani 1 1 d . . . . .
H45 H 0.448820 0.752439 0.255716 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4629(3) 0.6935(2) 0.32063(15) 0.0368(10) Uani 1 1 d . . . . .
C47 C 0.4819(3) 0.6949(2) 0.37490(14) 0.0304(9) Uani 1 1 d . . . . .
H47 H 0.482767 0.653312 0.393252 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4849(4) 0.8781(3) 0.29101(18) 0.0563(14) Uani 1 1 d . . . . .
C49 C 0.4420(4) 0.6269(3) 0.29331(18) 0.0528(13) Uani 1 1 d . . . . .
C50 C 0.4546(3) 0.69677(19) 0.49108(14) 0.0262(8) Uani 1 1 d . . . . .
C51 C 0.3487(3) 0.68164(18) 0.46623(14) 0.0257(8) Uani 1 1 d . . . . .
H51 H 0.320823 0.704049 0.434514 0.031 Uiso 1 1 calc R U . . .
C52 C 0.2830(3) 0.63532(18) 0.48604(14) 0.0264(8) Uani 1 1 d . . . . .
C53 C 0.3202(3) 0.6005(2) 0.53186(15) 0.0341(9) Uani 1 1 d . . . . .
H53 H 0.276075 0.568210 0.545191 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4245(3) 0.6147(2) 0.55755(15) 0.0376(10) Uani 1 1 d . . . . .
C55 C 0.4886(3) 0.6623(2) 0.53800(14) 0.0336(10) Uani 1 1 d . . . . .
H55 H 0.558421 0.671852 0.557293 0.040 Uiso 1 1 calc R U . . .
C56 C 0.1715(3) 0.6239(2) 0.45623(17) 0.0371(10) Uani 1 1 d . . . . .
C57 C 0.4678(5) 0.5763(4) 0.6061(2) 0.0690(17) Uani 1 1 d . . . . .
C58 C 0.2544(7) 0.7212(3) 0.0874(2) 0.098(2) Uani 1 1 d . . . . .
H58A H 0.216386 0.677136 0.086049 0.118 Uiso 1 1 calc R U . . .
H58B H 0.277563 0.728058 0.053385 0.118 Uiso 1 1 calc R U . . .
N1 N -0.1151(3) 0.85422(15) 0.27297(12) 0.0306(7) Uani 1 1 d . . . . .
N2 N -0.1704(3) 0.77487(16) 0.18017(12) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.0890(3) 0.78600(15) 0.28381(12) 0.0288(7) Uani 1 1 d . . . . .
N4 N -0.1738(3) 0.72839(15) 0.31615(12) 0.0293(7) Uani 1 1 d . . . . .
O1 O -0.0142(2) 0.66343(12) 0.24333(10) 0.0281(6) Uani 1 1 d . . . . .
B1 B 0.5263(3) 0.7546(2) 0.46765(15) 0.0260(9) Uani 1 1 d . . . . .
F1 F 0.8849(3) 0.88963(18) 0.4727(2) 0.141(2) Uani 1 1 d . . . . .
F2 F 1.0012(3) 0.82067(19) 0.46446(17) 0.1092(15) Uani 1 1 d . . . . .
F3 F 0.9773(4) 0.8477(2) 0.53752(13) 0.1286(19) Uani 1 1 d . . . . .
F4 F 0.9443(2) 0.58454(14) 0.53939(11) 0.0627(8) Uani 1 1 d . . . . .
F5 F 0.8572(3) 0.55715(14) 0.46514(12) 0.0708(9) Uani 1 1 d . . . . .
F6 F 0.7807(2) 0.55266(14) 0.53278(15) 0.0778(10) Uani 1 1 d . . . . .
F7 F 0.2519(2) 1.01208(13) 0.47380(12) 0.0660(8) Uani 1 1 d . . . . .
F8 F 0.2143(2) 0.92760(15) 0.42342(10) 0.0619(8) Uani 1 1 d . . . . .
F9 F 0.1705(2) 0.92721(16) 0.49909(11) 0.0640(8) Uani 1 1 d . . . . .
F10 F 0.5827(2) 1.00575(14) 0.61089(11) 0.0646(8) Uani 1 1 d . . . . .
F11 F 0.5314(3) 0.9236(2) 0.65275(11) 0.1086(15) Uani 1 1 d . . . . .
F12 F 0.6775(2) 0.91691(15) 0.62227(11) 0.0701(9) Uani 1 1 d . . . . .
F13 F 0.5653(3) 0.91920(18) 0.31304(15) 0.0865(11) Uani 1 1 d . . . . .
F14 F 0.3960(2) 0.91474(16) 0.29005(12) 0.0704(9) Uani 1 1 d . . . . .
F15 F 0.5004(5) 0.8701(2) 0.24256(13) 0.136(2) Uani 1 1 d . . . . .
F16 F 0.4348(6) 0.6304(2) 0.24397(13) 0.181(3) Uani 1 1 d . . . . .
F17 F 0.3535(3) 0.5978(3) 0.3017(2) 0.154(2) Uani 1 1 d . . . . .
F18 F 0.5151(3) 0.58200(17) 0.30889(16) 0.1020(13) Uani 1 1 d . . . . .
F19 F 0.11356(19) 0.68172(13) 0.45039(11) 0.0530(7) Uani 1 1 d . . . . .
F20 F 0.1729(2) 0.60212(16) 0.40758(10) 0.0621(8) Uani 1 1 d . . . . .
F21 F 0.11345(19) 0.57973(14) 0.47833(11) 0.0582(8) Uani 1 1 d . . . . .
F22 F 0.3977(3) 0.5610(3) 0.63458(13) 0.1185(17) Uani 1 1 d . . . . .
F23 F 0.5087(5) 0.5160(3) 0.59439(18) 0.173(3) Uani 1 1 d . . . . .
F24 F 0.5490(3) 0.6047(2) 0.63578(13) 0.1181(18) Uani 1 1 d . . . . .
Zn1 Zn -0.07598(3) 0.74723(2) 0.25697(2) 0.02097(12) Uani 1 1 d . . . . .
Cl1 Cl 0.16329(12) 0.78564(8) 0.09661(6) 0.0739(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36656(19) 0.71776(13) 0.13488(8) 0.1312(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
C1 N1 1.486(6) . ?
C1 C2 1.513(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.475(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.484(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.484(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.488(6) . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.478(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.484(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.481(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.481(6) . ?
C9 C10 1.512(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.483(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.469(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.481(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.392(5) . ?
C13 C14 1.528(6) . ?
C13 C20 1.540(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.395(6) . ?
C14 C19 1.396(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 C25 1.389(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.393(6) . ?
C26 C27 1.412(6) . ?
C26 B1 1.648(7) . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 C32 1.495(6) . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(6) . ?
C30 C33 1.494(6) . ?
C31 H31 0.9500 . ?
C32 F3 1.275(6) . ?
C32 F1 1.294(6) . ?
C32 F2 1.302(5) . ?
C33 F6 1.330(5) . ?
C33 F5 1.333(6) . ?
C33 F4 1.340(6) . ?
C34 C39 1.398(6) . ?
C34 C35 1.405(6) . ?
C34 B1 1.640(7) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(6) . ?
C36 C40 1.494(6) . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 C41 1.501(6) . ?
C39 H39 0.9500 . ?
C40 F7 1.324(6) . ?
C40 F8 1.333(6) . ?
C40 F9 1.346(5) . ?
C41 F11 1.302(6) . ?
C41 F10 1.331(6) . ?
C41 F12 1.351(6) . ?
C42 C43 1.393(6) . ?
C42 C47 1.406(6) . ?
C42 B1 1.647(6) . ?
C43 C44 1.397(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 C48 1.490(7) . ?
C45 C46 1.382(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(6) . ?
C46 C49 1.498(7) . ?
C47 H47 0.9500 . ?
C48 F15 1.321(6) . ?
C48 F14 1.327(6) . ?
C48 F13 1.344(7) . ?
C49 F16 1.276(7) . ?
C49 F18 1.290(6) . ?
C49 F17 1.302(7) . ?
C50 C55 1.401(6) . ?
C50 C51 1.405(6) . ?
C50 B1 1.637(6) . ?
C51 C52 1.390(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(6) . ?
C52 C56 1.494(6) . ?
C53 C54 1.391(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 C57 1.496(7) . ?
C55 H55 0.9500 . ?
C56 F21 1.331(5) . ?
C56 F20 1.343(6) . ?
C56 F19 1.349(5) . ?
C57 F22 1.281(6) . ?
C57 F24 1.295(7) . ?
C57 F23 1.353(8) . ?
C58 Cl2 1.707(8) . ?
C58 Cl1 1.756(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
N1 Zn1 2.227(6) . ?
N2 Zn1 2.211(5) . ?
N3 Zn1 2.203(6) . ?
N4 Zn1 2.164(5) . ?
O1 Zn1 1.889(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.0(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 111.6(3) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.3(4) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 111.3(3) . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 111.1(3) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C9 112.1(4) . . ?
N4 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 110.9(3) . . ?
O1 C13 C20 110.0(3) . . ?
C14 C13 C20 110.9(3) . . ?
O1 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C20 C13 H13 108.3 . . ?
C15 C14 C19 118.4(4) . . ?
C15 C14 C13 121.4(3) . . ?
C19 C14 C13 120.1(3) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 118.7(4) . . ?
C21 C20 C13 121.3(4) . . ?
C25 C20 C13 120.0(3) . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.8(4) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C31 C26 C27 115.3(4) . . ?
C31 C26 B1 122.4(3) . . ?
C27 C26 B1 122.1(4) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 C32 121.2(4) . . ?
C29 C28 C32 117.8(4) . . ?
C30 C29 C28 117.8(4) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 C33 120.1(4) . . ?
C31 C30 C33 119.1(3) . . ?
C30 C31 C26 122.8(3) . . ?
C30 C31 H31 118.6 . . ?
C26 C31 H31 118.6 . . ?
F3 C32 F1 105.9(5) . . ?
F3 C32 F2 105.5(4) . . ?
F1 C32 F2 103.2(4) . . ?
F3 C32 C28 113.9(4) . . ?
F1 C32 C28 113.6(4) . . ?
F2 C32 C28 113.8(4) . . ?
F6 C33 F5 107.9(4) . . ?
F6 C33 F4 105.6(4) . . ?
F5 C33 F4 105.1(4) . . ?
F6 C33 C30 112.5(4) . . ?
F5 C33 C30 112.5(4) . . ?
F4 C33 C30 112.7(4) . . ?
C39 C34 C35 115.7(4) . . ?
C39 C34 B1 123.5(3) . . ?
C35 C34 B1 120.4(3) . . ?
C36 C35 C34 122.6(4) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 C40 120.8(4) . . ?
C37 C36 C40 119.0(4) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 C41 118.1(4) . . ?
C39 C38 C41 121.2(4) . . ?
C38 C39 C34 122.4(4) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
F7 C40 F8 106.4(4) . . ?
F7 C40 F9 105.7(4) . . ?
F8 C40 F9 106.0(4) . . ?
F7 C40 C36 113.0(4) . . ?
F8 C40 C36 113.3(4) . . ?
F9 C40 C36 111.9(4) . . ?
F11 C41 F10 107.1(4) . . ?
F11 C41 F12 106.3(4) . . ?
F10 C41 F12 104.0(4) . . ?
F11 C41 C38 113.4(4) . . ?
F10 C41 C38 112.6(4) . . ?
F12 C41 C38 112.8(4) . . ?
C43 C42 C47 115.5(4) . . ?
C43 C42 B1 123.2(4) . . ?
C47 C42 B1 121.2(3) . . ?
C42 C43 C44 122.2(4) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 C48 120.2(4) . . ?
C43 C44 C48 119.0(4) . . ?
C46 C45 C44 118.6(4) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 C49 120.8(4) . . ?
C47 C46 C49 119.0(4) . . ?
C46 C47 C42 122.7(4) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
F15 C48 F14 108.0(4) . . ?
F15 C48 F13 104.9(5) . . ?
F14 C48 F13 104.1(5) . . ?
F15 C48 C44 113.3(5) . . ?
F14 C48 C44 113.2(4) . . ?
F13 C48 C44 112.5(4) . . ?
F16 C49 F18 106.1(5) . . ?
F16 C49 F17 106.3(5) . . ?
F18 C49 F17 102.9(6) . . ?
F16 C49 C46 114.1(5) . . ?
F18 C49 C46 113.5(4) . . ?
F17 C49 C46 113.1(4) . . ?
C55 C50 C51 114.8(4) . . ?
C55 C50 B1 124.2(3) . . ?
C51 C50 B1 120.9(3) . . ?
C52 C51 C50 122.9(4) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 C56 121.2(4) . . ?
C51 C52 C56 117.9(4) . . ?
C52 C53 C54 117.5(4) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 C57 120.4(4) . . ?
C53 C54 C57 118.6(4) . . ?
C54 C55 C50 122.8(4) . . ?
C54 C55 H55 118.6 . . ?
C50 C55 H55 118.6 . . ?
F21 C56 F20 107.3(4) . . ?
F21 C56 F19 106.2(4) . . ?
F20 C56 F19 105.1(3) . . ?
F21 C56 C52 114.0(4) . . ?
F20 C56 C52 112.1(3) . . ?
F19 C56 C52 111.6(4) . . ?
F22 C57 F24 107.7(5) . . ?
F22 C57 F23 104.4(6) . . ?
F24 C57 F23 103.1(6) . . ?
F22 C57 C54 115.2(5) . . ?
F24 C57 C54 114.7(5) . . ?
F23 C57 C54 110.5(5) . . ?
Cl2 C58 Cl1 113.8(4) . . ?
Cl2 C58 H58A 108.8 . . ?
Cl1 C58 H58A 108.8 . . ?
Cl2 C58 H58B 108.8 . . ?
Cl1 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C9 N1 C1 111.9(4) . . ?
C9 N1 C5 111.5(3) . . ?
C1 N1 C5 110.4(3) . . ?
C9 N1 Zn1 106.6(2) . . ?
C1 N1 Zn1 108.6(2) . . ?
C5 N1 Zn1 107.7(3) . . ?
C2 N2 C3 109.6(3) . . ?
C2 N2 C4 110.3(3) . . ?
C3 N2 C4 107.9(3) . . ?
C2 N2 Zn1 106.2(2) . . ?
C3 N2 Zn1 111.2(3) . . ?
C4 N2 Zn1 111.6(3) . . ?
C6 N3 C8 109.9(3) . . ?
C6 N3 C7 111.0(3) . . ?
C8 N3 C7 107.5(3) . . ?
C6 N3 Zn1 108.8(2) . . ?
C8 N3 Zn1 114.4(3) . . ?
C7 N3 Zn1 105.2(3) . . ?
C11 N4 C12 107.5(3) . . ?
C11 N4 C10 109.7(4) . . ?
C12 N4 C10 110.5(3) . . ?
C11 N4 Zn1 115.1(3) . . ?
C12 N4 Zn1 106.3(3) . . ?
C10 N4 Zn1 107.6(3) . . ?
C13 O1 Zn1 132.1(3) . . ?
C50 B1 C34 104.1(3) . . ?
C50 B1 C26 112.4(3) . . ?
C34 B1 C26 113.1(3) . . ?
C50 B1 C42 110.9(3) . . ?
C34 B1 C42 112.4(3) . . ?
C26 B1 C42 104.0(3) . . ?
O1 Zn1 N4 106.59(15) . . ?
O1 Zn1 N3 88.37(18) . . ?
N4 Zn1 N3 116.77(18) . . ?
O1 Zn1 N2 102.63(15) . . ?
N4 Zn1 N2 114.1(2) . . ?
N3 Zn1 N2 121.82(14) . . ?
O1 Zn1 N1 168.31(12) . . ?
N4 Zn1 N1 81.90(14) . . ?
N3 Zn1 N1 80.52(16) . . ?
N2 Zn1 N1 80.47(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8B O1 0.98 2.56 3.092(7) 114.0 . yes
C8 H8B O1 0.98 2.56 3.092(7) 114.0 . yes

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.070

