#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:47:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180276 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/62/7116269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116269
loop_
_publ_author_name
'Banh, Hung'
'Gemel, Christian'
'Seidel, Rüdiger W'
'Fischer, Roland A.'
_publ_section_title
;
 A solvated zinc analogue of the calomel-dication.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2170
_journal_page_last               2172
_journal_paper_doi               10.1039/c4cc08850f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C42 H30 N6 Zn2, 2(C32 H12 B F24), 4(C H2 Cl2)'
_chemical_formula_sum            'C110 H62 B2 Cl8 F48 N6 Zn2'
_chemical_formula_weight         2815.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-11-03 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.147(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1012(5)
_cell_length_b                   16.1231(5)
_cell_length_c                   24.7275(7)
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      69.7730
_cell_measurement_theta_min      3.6420
_cell_volume                     5885.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_publication_material  'enCIFer (Allen et al., 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector_area_resol_mean 10.4372
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.929
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       prism
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         11758
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1737P)²+5.4040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8576
_reflns_number_total             11758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc08850f2.cif
_cod_data_source_block           om1076
_cod_depositor_comments
'Adding full bibliography for 7116267--7116269.cif.'
_cod_database_code               7116269
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.847
#END Tags that were not found in dictionaries
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47754(6) 0.06424(4) 0.47828(3) 0.0719(3) Uani 1 1 d . . . . .
C1 C 0.3419(5) 0.1020(4) 0.4621(3) 0.0828(16) Uani 1 1 d . . . . .
N2 N 0.2658(4) 0.1170(3) 0.4542(2) 0.0828(13) Uani 1 1 d D . . . .
C3 C 0.1729(4) 0.1356(4) 0.4405(3) 0.077(3) Uani 0.640(10) 1 d DG U P A 1
C4 C 0.1405(5) 0.2162(4) 0.4311(3) 0.094(3) Uani 0.640(10) 1 d G U P A 1
H4 H 0.1817 0.2609 0.4317 0.113 Uiso 0.640(10) 1 calc R U P A 1
C5 C 0.0479(6) 0.2314(4) 0.4210(4) 0.108(3) Uani 0.640(10) 1 d G U P A 1
H5 H 0.0258 0.2864 0.4145 0.129 Uiso 0.640(10) 1 calc R U P A 1
C6 C -0.0124(4) 0.1660(6) 0.4202(4) 0.114(4) Uani 0.640(10) 1 d G U P A 1
H6 H -0.0757 0.1764 0.4132 0.137 Uiso 0.640(10) 1 calc R U P A 1
C7 C 0.0200(5) 0.0855(5) 0.4296(4) 0.115(4) Uani 0.640(10) 1 d G U P A 1
H7 H -0.0212 0.0408 0.4290 0.138 Uiso 0.640(10) 1 calc R U P A 1
C8 C 0.1126(5) 0.0703(4) 0.4398(4) 0.094(3) Uani 0.640(10) 1 d G U P A 1
H8 H 0.1347 0.0152 0.4462 0.112 Uiso 0.640(10) 1 calc R U P A 1
C3' C 0.1819(6) 0.1311(8) 0.4540(6) 0.079(5) Uani 0.360(10) 1 d DG U P A 2
C4' C 0.1292(8) 0.0997(7) 0.4891(5) 0.086(5) Uani 0.360(10) 1 d G U P A 2
H4' H 0.1548 0.0620 0.5177 0.103 Uiso 0.360(10) 1 calc R U P A 2
C5' C 0.0390(8) 0.1234(8) 0.4824(5) 0.096(5) Uani 0.360(10) 1 d G U P A 2
H5' H 0.0030 0.1019 0.5063 0.115 Uiso 0.360(10) 1 calc R U P A 2
C6' C 0.0016(6) 0.1785(8) 0.4406(6) 0.083(5) Uani 0.360(10) 1 d G U P A 2
H6' H -0.0601 0.1947 0.4360 0.100 Uiso 0.360(10) 1 calc R U P A 2
C7' C 0.0542(9) 0.2099(8) 0.4055(5) 0.085(6) Uiso 0.360(10) 1 d G . P A 2
H7' H 0.0286 0.2476 0.3769 0.103 Uiso 0.360(10) 1 calc R U P A 2
C8' C 0.1444(8) 0.1862(8) 0.4122(5) 0.085(5) Uiso 0.360(10) 1 d G . P A 2
H8' H 0.1804 0.2077 0.3882 0.103 Uiso 0.360(10) 1 calc R U P A 2
C9 C 0.4971(5) 0.0861(3) 0.3972(2) 0.0770(15) Uani 1 1 d . . . . .
N10 N 0.5112(3) 0.0881(3) 0.35295(17) 0.0706(11) Uani 1 1 d . . . . .
C11 C 0.5280(4) 0.0884(3) 0.2993(2) 0.0634(11) Uani 1 1 d . . . . .
C12 C 0.6097(5) 0.1134(6) 0.2902(3) 0.112(3) Uani 1 1 d . . . . .
H12 H 0.6567 0.1297 0.3203 0.135 Uiso 1 1 calc R U . . .
C13 C 0.6234(5) 0.1150(7) 0.2370(3) 0.121(3) Uani 1 1 d . . . . .
H13 H 0.6795 0.1342 0.2302 0.146 Uiso 1 1 calc R U . . .
C14 C 0.5573(4) 0.0891(4) 0.1938(2) 0.0759(14) Uani 1 1 d . . . . .
H14 H 0.5677 0.0885 0.1572 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4772(4) 0.0644(4) 0.2039(2) 0.0771(15) Uani 1 1 d . . . . .
H15 H 0.4306 0.0470 0.1739 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4615(4) 0.0638(4) 0.2564(2) 0.0770(15) Uani 1 1 d . . . . .
H16 H 0.4045 0.0463 0.2629 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5316(4) 0.1786(3) 0.5108(2) 0.0731(14) Uani 1 1 d . . . . .
N18 N 0.5694(3) 0.2389(3) 0.52659(16) 0.0665(10) Uani 1 1 d . . . . .
C19 C 0.6143(3) 0.3144(3) 0.54150(17) 0.0597(10) Uani 1 1 d . . . . .
C20 C 0.5796(3) 0.3844(3) 0.5139(2) 0.0636(11) Uani 1 1 d . . . . .
H20 H 0.5259 0.3822 0.4858 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6240(4) 0.4581(3) 0.5277(3) 0.0743(13) Uani 1 1 d . . . . .
H21 H 0.6000 0.5075 0.5094 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7019(4) 0.4616(4) 0.5670(2) 0.0736(13) Uani 1 1 d . . . . .
H22 H 0.7323 0.5129 0.5760 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7363(4) 0.3895(4) 0.5939(2) 0.0756(14) Uani 1 1 d . . . . .
H23 H 0.7909 0.3915 0.6212 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6930(4) 0.3162(3) 0.58188(19) 0.0685(12) Uani 1 1 d . . . . .
H24 H 0.7162 0.2669 0.6008 0.082 Uiso 1 1 calc R U . . .
B1 B 0.7698(3) 0.3938(3) 0.35690(17) 0.0438(9) Uani 1 1 d . . . . .
C25 C 0.7649(2) 0.4951(2) 0.36119(16) 0.0460(8) Uani 1 1 d . . . . .
C26 C 0.7787(3) 0.5456(3) 0.3176(2) 0.0583(10) Uani 1 1 d . . . . .
H26 H 0.7968 0.5206 0.2868 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7667(3) 0.6313(3) 0.3179(3) 0.0719(14) Uani 1 1 d D . . . .
C28 C 0.7810(4) 0.6808(4) 0.2704(3) 0.118(3) Uani 1 1 d D . . . .
F29 F 0.7019(5) 0.6760(6) 0.2244(3) 0.145(3) Uani 0.665(6) 1 d D . P B 1
F30 F 0.8377(6) 0.6502(5) 0.2418(3) 0.109(3) Uani 0.665(6) 1 d D . P B 1
F31 F 0.7914(8) 0.7571(4) 0.2726(3) 0.131(3) Uani 0.665(6) 1 d D . P B 1
F29' F 0.8679(8) 0.7220(11) 0.2943(5) 0.145(3) Uani 0.335(6) 1 d D . P B 2
F30' F 0.7340(11) 0.7504(9) 0.2687(6) 0.109(3) Uani 0.335(6) 1 d D . P B 2
F31' F 0.7908(17) 0.6474(9) 0.2281(6) 0.131(3) Uani 0.335(6) 1 d D . P B 2
C32 C 0.7411(3) 0.6701(3) 0.3625(3) 0.0676(13) Uani 1 1 d . . . . .
H32 H 0.7338 0.7286 0.3631 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7266(3) 0.6216(3) 0.4058(2) 0.0553(10) Uani 1 1 d . . . . .
C34 C 0.6946(4) 0.6608(3) 0.4523(3) 0.0709(13) Uani 1 1 d . . . . .
F35 F 0.7015(3) 0.74349(18) 0.45311(17) 0.0946(11) Uani 1 1 d . . . . .
F36 F 0.6065(2) 0.6443(2) 0.45028(18) 0.0953(11) Uani 1 1 d . . . . .
F37 F 0.7392(3) 0.6334(2) 0.50168(14) 0.0907(10) Uani 1 1 d . . . . .
C38 C 0.7389(2) 0.5355(2) 0.40522(17) 0.0460(8) Uani 1 1 d . . . . .
H38 H 0.7291 0.5036 0.4358 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8506(2) 0.3629(2) 0.32575(15) 0.0454(8) Uani 1 1 d . . . . .
C40 C 0.9323(2) 0.4070(2) 0.33075(15) 0.0456(8) Uani 1 1 d . . . . .
H40 H 0.9389 0.4586 0.3497 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0035(3) 0.3773(3) 0.30883(18) 0.0528(9) Uani 1 1 d D . . . .
C42 C 1.0909(3) 0.4235(3) 0.3163(2) 0.0608(11) Uani 1 1 d D . . . .
F43 F 1.0876(3) 0.5012(2) 0.3333(2) 0.0763(11) Uani 0.828(7) 1 d D . P C 1
F44 F 1.1200(5) 0.4342(5) 0.2692(3) 0.122(3) Uani 0.828(7) 1 d D . P C 1
F45 F 1.1560(3) 0.3899(3) 0.3525(3) 0.124(3) Uani 0.828(7) 1 d D . P C 1
F43' F 1.1492(11) 0.3851(12) 0.2946(10) 0.0763(11) Uani 0.172(7) 1 d D . P C 2
F44' F 1.1242(17) 0.429(2) 0.3701(6) 0.122(3) Uani 0.172(7) 1 d D . P C 2
F45' F 1.0753(14) 0.4977(10) 0.3013(15) 0.124(3) Uani 0.172(7) 1 d D . P C 2
C46 C 0.9972(3) 0.3018(4) 0.2814(2) 0.0710(14) Uani 1 1 d . . . . .
H46 H 1.0456 0.2815 0.2660 0.085 Uiso 1 1 calc R U . . .
C47 C 0.9181(3) 0.2571(4) 0.2772(3) 0.0785(16) Uani 1 1 d D . . . .
C48 C 0.9117(4) 0.1720(5) 0.2517(3) 0.125(4) Uani 1 1 d D . . . .
F49 F 0.9431(7) 0.1794(5) 0.2010(4) 0.135(3) Uani 0.580(6) 1 d D U P D 1
F50 F 0.9749(7) 0.1207(6) 0.2766(4) 0.117(3) Uani 0.580(6) 1 d D U P D 1
F51 F 0.8352(5) 0.1429(5) 0.2340(5) 0.106(3) Uani 0.580(6) 1 d D U P D 1
F49' F 0.8668(10) 0.1153(6) 0.2847(5) 0.135(3) Uani 0.420(6) 1 d D U P D 2
F50' F 0.8531(9) 0.1649(8) 0.2080(5) 0.117(3) Uani 0.420(6) 1 d D U P D 2
F51' F 0.9831(7) 0.1288(8) 0.2539(6) 0.106(3) Uani 0.420(6) 1 d D U P D 2
C52 C 0.8466(3) 0.2865(3) 0.2993(2) 0.0606(11) Uani 1 1 d . . . . .
H52 H 0.7938 0.2534 0.2963 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7988(2) 0.3490(2) 0.41736(15) 0.0420(7) Uani 1 1 d . . . . .
C54 C 0.7664(3) 0.2707(2) 0.42781(17) 0.0485(8) Uani 1 1 d . . . . .
H54 H 0.7201 0.2458 0.4007 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8001(3) 0.2279(3) 0.4769(2) 0.0603(10) Uani 1 1 d . . . . .
C56 C 0.7670(5) 0.1411(4) 0.4845(3) 0.0854(16) Uani 1 1 d . . . . .
F57 F 0.8282(4) 0.0853(2) 0.4806(4) 0.166(3) Uani 1 1 d . . . . .
F58 F 0.7502(3) 0.1296(3) 0.53422(18) 0.1121(14) Uani 1 1 d . . . . .
F59 F 0.6897(3) 0.1231(3) 0.44943(18) 0.1136(15) Uani 1 1 d . . . . .
C60 C 0.8684(3) 0.2614(3) 0.51690(19) 0.0622(11) Uani 1 1 d . . . . .
H60 H 0.8923 0.2318 0.5500 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9014(3) 0.3390(3) 0.50773(16) 0.0524(9) Uani 1 1 d . . . . .
C62 C 0.9774(3) 0.3765(4) 0.54925(19) 0.0687(13) Uani 1 1 d . . . . .
F63 F 1.0529(2) 0.3796(4) 0.53134(17) 0.1225(17) Uani 1 1 d . . . . .
F64 F 0.9918(3) 0.3405(3) 0.59723(15) 0.131(2) Uani 1 1 d . . . . .
F65 F 0.9637(3) 0.4554(3) 0.55845(16) 0.1071(13) Uani 1 1 d . . . . .
C66 C 0.8663(2) 0.3818(2) 0.45888(15) 0.0425(7) Uani 1 1 d . . . . .
H66 H 0.8895 0.4354 0.4538 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6681(3) 0.3667(3) 0.32348(17) 0.0519(9) Uani 1 1 d . . . . .
C68 C 0.5964(3) 0.3613(3) 0.35065(18) 0.0550(10) Uani 1 1 d . . . . .
H68 H 0.6082 0.3687 0.3896 0.066 Uiso 1 1 calc R U . . .
C69 C 0.5082(3) 0.3454(4) 0.3227(2) 0.0667(13) Uani 1 1 d D . . . .
C70 C 0.4336(3) 0.3410(4) 0.3545(2) 0.0798(17) Uani 1 1 d D . . . .
F71 F 0.4365(2) 0.4102(3) 0.38777(16) 0.0798(10) Uani 0.895(5) 1 d D . P E 1
F72 F 0.4441(3) 0.2797(3) 0.3897(3) 0.119(2) Uani 0.895(5) 1 d D . P E 1
F73 F 0.3524(2) 0.3464(5) 0.3230(2) 0.120(2) Uani 0.895(5) 1 d D . P E 1
F71' F 0.3839(18) 0.2672(13) 0.3405(13) 0.0798(10) Uani 0.105(5) 1 d D . P E 2
F72' F 0.3655(19) 0.3940(19) 0.338(2) 0.119(2) Uani 0.105(5) 1 d D . P E 2
F73' F 0.4497(19) 0.339(3) 0.4070(14) 0.120(2) Uani 0.105(5) 1 d D . P E 2
C74 C 0.4870(3) 0.3340(4) 0.2659(2) 0.0703(14) Uani 1 1 d . . . . .
H74 H 0.4267 0.3228 0.2468 0.084 Uiso 1 1 calc R U . . .
C75 C 0.5565(3) 0.3394(3) 0.23829(18) 0.0652(12) Uani 1 1 d D . . . .
C76 C 0.5367(3) 0.3312(4) 0.1764(2) 0.0790(16) Uani 1 1 d D . . . .
C77 C 0.6457(3) 0.3572(3) 0.26602(18) 0.0591(11) Uani 1 1 d . . . . .
H77 H 0.6916 0.3629 0.2453 0.071 Uiso 1 1 calc R U . . .
F77 F 0.5286(4) 0.4003(3) 0.15081(15) 0.0979(15) Uani 0.874(5) 1 d D . P F 1
F78 F 0.4631(3) 0.2831(3) 0.15746(15) 0.0909(12) Uani 0.874(5) 1 d D . P F 1
F79 F 0.6024(3) 0.2883(3) 0.15856(14) 0.0881(12) Uani 0.874(5) 1 d D . P F 1
F77' F 0.537(2) 0.2647(11) 0.1484(9) 0.0979(15) Uani 0.126(5) 1 d D . P F 2
F78' F 0.5958(16) 0.3778(17) 0.1517(8) 0.0909(12) Uani 0.126(5) 1 d D . P F 2
F79' F 0.4590(15) 0.3722(18) 0.1486(8) 0.0881(12) Uani 0.126(5) 1 d D . P F 2
Cl1 Cl 0.2933(2) 0.42264(16) 0.13961(16) 0.1602(12) Uani 0.5 1 d D . P G 1
Cl2 Cl 0.1124(4) 0.3713(3) 0.0787(2) 0.153(2) Uani 0.591(5) 1 d D . P G 1
C78 C 0.1778(9) 0.4192(14) 0.1370(8) 0.150(6) Uiso 0.591(5) 1 d D . P G 1
H78A H 0.1557 0.4767 0.1388 0.180 Uiso 0.591(5) 1 calc R U P G 1
H78B H 0.1677 0.3897 0.1703 0.180 Uiso 0.591(5) 1 calc R U P G 1
Cl1' Cl 0.2933(2) 0.42264(16) 0.13961(16) 0.1602(12) Uani 0.5 1 d D . P G 2
Cl2' Cl 0.1624(4) 0.5476(4) 0.1409(3) 0.124(2) Uani 0.409(5) 1 d D . P G 2
C78' C 0.2185(17) 0.4616(14) 0.1744(11) 0.150(6) Uiso 0.409(5) 1 d D . P G 2
H78C H 0.2506 0.4778 0.2121 0.180 Uiso 0.409(5) 1 calc R U P G 2
H78D H 0.1736 0.4184 0.1781 0.180 Uiso 0.409(5) 1 calc R U P G 2
Cl3 Cl 0.7535(3) 0.0430(3) 0.65681(12) 0.1044(14) Uani 0.581(11) 1 d D . P H 1
Cl4 Cl 0.9270(5) 0.1156(5) 0.64976(18) 0.147(2) Uani 0.581(11) 1 d D . P H 1
C79 C 0.8852(16) 0.009(2) 0.675(2) 0.36(3) Uiso 0.581(11) 1 d D . P H 1
H79A H 0.9081 -0.0012 0.7153 0.432 Uiso 0.581(11) 1 calc R U P H 1
H79B H 0.8984 -0.0393 0.6535 0.432 Uiso 0.581(11) 1 calc R U P H 1
Cl3' Cl 0.8272(12) 0.0380(5) 0.6648(4) 0.179(6) Uani 0.419(11) 1 d D . P H 2
Cl4' Cl 0.9754(9) 0.1158(5) 0.6349(4) 0.149(4) Uani 0.419(11) 1 d D . P H 2
C79' C 0.884(3) 0.151(3) 0.679(3) 0.36(3) Uiso 0.419(11) 1 d D . P H 2
H79C H 0.8441 0.1970 0.6618 0.432 Uiso 0.419(11) 1 calc R U P H 2
H79D H 0.9102 0.1625 0.7182 0.432 Uiso 0.419(11) 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C1 Zn1 C17 95.9(2) .
C1 Zn1 C9 95.5(3) .
C17 Zn1 C9 95.5(2) .
C1 Zn1 Zn1 121.15(19) 3_656
C17 Zn1 Zn1 122.83(15) 3_656
C9 Zn1 Zn1 119.47(16) 3_656
N2 C1 Zn1 175.0(6) .
C1 N2 C3' 170.3(9) .
C1 N2 C3 176.0(7) .
C4 C3 C8 120.0 .
C4 C3 N2 122.6(5) .
C8 C3 N2 117.3(5) .
C3 C4 C5 120.0 .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C6 C5 C4 120.0 .
C6 C5 H5 120.0 .
C4 C5 H5 120.0 .
C5 C6 C7 120.0 .
C5 C6 H6 120.0 .
C7 C6 H6 120.0 .
C8 C7 C6 120.0 .
C8 C7 H7 120.0 .
C6 C7 H7 120.0 .
C7 C8 C3 120.0 .
C7 C8 H8 120.0 .
C3 C8 H8 120.0 .
N2 C3' C4' 128.8(10) .
N2 C3' C8' 111.2(10) .
C4' C3' C8' 120.0 .
C5' C4' C3' 120.0 .
C5' C4' H4' 120.0 .
C3' C4' H4' 120.0 .
C4' C5' C6' 120.0 .
C4' C5' H5' 120.0 .
C6' C5' H5' 120.0 .
C7' C6' C5' 120.0 .
C7' C6' H6' 120.0 .
C5' C6' H6' 120.0 .
C6' C7' C8' 120.0 .
C6' C7' H7' 120.0 .
C8' C7' H7' 120.0 .
C7' C8' C3' 120.0 .
C7' C8' H8' 120.0 .
C3' C8' H8' 120.0 .
N10 C9 Zn1 171.6(5) .
C9 N10 C11 178.7(5) .
C16 C11 C12 120.3(5) .
C16 C11 N10 119.1(5) .
C12 C11 N10 120.5(5) .
C11 C12 C13 119.2(5) .
C11 C12 H12 120.4 .
C13 C12 H12 120.4 .
C14 C13 C12 120.8(6) .
C14 C13 H13 119.6 .
C12 C13 H13 119.6 .
C15 C14 C13 118.8(6) .
C15 C14 H14 120.6 .
C13 C14 H14 120.6 .
C14 C15 C16 121.3(5) .
C14 C15 H15 119.3 .
C16 C15 H15 119.3 .
C11 C16 C15 119.5(5) .
C11 C16 H16 120.2 .
C15 C16 H16 120.2 .
N18 C17 Zn1 172.7(6) .
C17 N18 C19 175.5(5) .
C20 C19 C24 121.7(5) .
C20 C19 N18 118.2(4) .
C24 C19 N18 120.1(5) .
C19 C20 C21 118.4(5) .
C19 C20 H20 120.8 .
C21 C20 H20 120.8 .
C22 C21 C20 121.2(5) .
C22 C21 H21 119.4 .
C20 C21 H21 119.4 .
C21 C22 C23 119.3(5) .
C21 C22 H22 120.4 .
C23 C22 H22 120.4 .
C24 C23 C22 120.8(5) .
C24 C23 H23 119.6 .
C22 C23 H23 119.6 .
C23 C24 C19 118.6(5) .
C23 C24 H24 120.7 .
C19 C24 H24 120.7 .
C53 B1 C25 112.9(3) .
C53 B1 C67 112.6(3) .
C25 B1 C67 104.3(3) .
C53 B1 C39 102.2(3) .
C25 B1 C39 112.3(3) .
C67 B1 C39 112.9(3) .
C38 C25 C26 116.2(4) .
C38 C25 B1 122.7(4) .
C26 C25 B1 120.9(4) .
C27 C26 C25 122.1(4) .
C27 C26 H26 119.0 .
C25 C26 H26 119.0 .
C32 C27 C26 120.5(4) .
C32 C27 C28 120.0(5) .
C26 C27 C28 119.5(5) .
F31 C28 F30 107.8(8) .
F31' C28 F30' 120.7(12) .
F31 C28 F29 99.3(7) .
F30 C28 F29 94.5(7) .
F31' C28 C27 120.7(9) .
F31 C28 C27 122.8(7) .
F30 C28 C27 116.5(5) .
F30' C28 C27 108.5(7) .
F29 C28 C27 110.9(5) .
F31' C28 F29' 106.5(12) .
F30' C28 F29' 93.3(11) .
C27 C28 F29' 101.1(7) .
C33 C32 C27 118.5(4) .
C33 C32 H32 120.8 .
C27 C32 H32 120.8 .
C32 C33 C38 120.7(4) .
C32 C33 C34 119.5(4) .
C38 C33 C34 119.7(4) .
F35 C34 F37 106.9(5) .
F35 C34 F36 105.7(4) .
F37 C34 F36 105.8(5) .
F35 C34 C33 113.6(5) .
F37 C34 C33 112.6(4) .
F36 C34 C33 111.7(4) .
C25 C38 C33 122.0(4) .
C25 C38 H38 119.0 .
C33 C38 H38 119.0 .
C52 C39 C40 116.0(3) .
C52 C39 B1 121.6(4) .
C40 C39 B1 121.8(3) .
C41 C40 C39 122.0(4) .
C41 C40 H40 119.0 .
C39 C40 H40 119.0 .
C40 C41 C46 121.0(4) .
C40 C41 C42 121.2(4) .
C46 C41 C42 117.8(4) .
F45' C42 F43' 116.0(16) .
F45' C42 F44' 104.1(16) .
F43' C42 F44' 107.6(14) .
F45 C42 F43 104.4(5) .
F45 C42 F44 108.3(5) .
F43 C42 F44 101.3(5) .
F45' C42 C41 109.3(10) .
F43' C42 C41 112.0(8) .
F45 C42 C41 113.4(4) .
F44' C42 C41 107.1(10) .
F43 C42 C41 114.8(4) .
F44 C42 C41 113.6(4) .
C47 C46 C41 117.6(4) .
C47 C46 H46 121.2 .
C41 C46 H46 121.2 .
C46 C47 C52 121.6(4) .
C46 C47 C48 119.0(4) .
C52 C47 C48 119.3(5) .
F50' C48 F51' 115.2(9) .
F51 C48 F50 117.2(9) .
F51 C48 F49 100.2(7) .
F50 C48 F49 96.9(7) .
F50' C48 F49' 95.5(9) .
F51' C48 F49' 96.9(10) .
F51 C48 C47 117.8(6) .
F50' C48 C47 114.7(8) .
F51' C48 C47 120.1(6) .
F50 C48 C47 113.7(6) .
F49 C48 C47 106.7(6) .
F49' C48 C47 109.1(6) .
C39 C52 C47 121.8(4) .
C39 C52 H52 119.1 .
C47 C52 H52 119.1 .
C66 C53 C54 116.0(3) .
C66 C53 B1 121.4(3) .
C54 C53 B1 122.1(3) .
C55 C54 C53 122.0(4) .
C55 C54 H54 119.0 .
C53 C54 H54 119.0 .
C60 C55 C54 120.7(4) .
C60 C55 C56 119.4(5) .
C54 C55 C56 119.7(4) .
F57 C56 F58 104.4(6) .
F57 C56 F59 109.7(6) .
F58 C56 F59 105.2(5) .
F57 C56 C55 111.8(5) .
F58 C56 C55 112.3(5) .
F59 C56 C55 112.9(5) .
C55 C60 C61 118.5(4) .
C55 C60 H60 120.7 .
C61 C60 H60 120.7 .
C60 C61 C66 120.4(4) .
C60 C61 C62 120.3(4) .
C66 C61 C62 119.3(4) .
F64 C62 F63 109.6(5) .
F64 C62 F65 106.1(5) .
F63 C62 F65 101.7(5) .
F64 C62 C61 113.8(4) .
F63 C62 C61 112.3(4) .
F65 C62 C61 112.5(4) .
C53 C66 C61 122.4(4) .
C53 C66 H66 118.8 .
C61 C66 H66 118.8 .
C68 C67 C77 115.9(4) .
C68 C67 B1 120.9(3) .
C77 C67 B1 122.8(4) .
C69 C68 C67 122.2(4) .
C69 C68 H68 118.9 .
C67 C68 H68 118.9 .
C74 C69 C68 121.5(5) .
C74 C69 C70 119.0(4) .
C68 C69 C70 119.5(4) .
F72 C70 F73 114.5(6) .
F73' C70 F72' 107(2) .
F72 C70 F71 103.3(5) .
F73 C70 F71 102.1(5) .
F73' C70 F71' 102(2) .
F72' C70 F71' 97.4(17) .
F73' C70 C69 122.1(15) .
F72 C70 C69 112.6(5) .
F73 C70 C69 113.4(5) .
F72' C70 C69 114.9(16) .
F71 C70 C69 109.8(5) .
F71' C70 C69 109.3(11) .
C75 C74 C69 117.3(4) .
C75 C74 H74 121.4 .
C69 C74 H74 121.4 .
C74 C75 C77 121.7(4) .
C74 C75 C76 119.5(4) .
C77 C75 C76 118.7(4) .
F77 C76 F78 110.0(5) .
F77 C76 F79 106.5(5) .
F78 C76 F79 101.5(4) .
F77' C76 F79' 103.3(15) .
F77' C76 F78' 98.0(15) .
F79' C76 F78' 94.4(14) .
F77 C76 C75 114.0(5) .
F77' C76 C75 127.1(12) .
F78 C76 C75 112.0(5) .
F79 C76 C75 111.9(4) .
F79' C76 C75 115.2(9) .
F78' C76 C75 112.8(9) .
C67 C77 C75 121.4(4) .
C67 C77 H77 119.3 .
C75 C77 H77 119.3 .
Cl1 C78 Cl2 115.8(11) .
Cl1 C78 H78A 108.3 .
Cl2 C78 H78A 108.3 .
Cl1 C78 H78B 108.3 .
Cl2 C78 H78B 108.3 .
H78A C78 H78B 107.4 .
Cl1' C78' Cl2' 111.5(13) .
Cl1' C78' H78C 109.3 .
Cl2' C78' H78C 109.3 .
Cl1' C78' H78D 109.3 .
Cl2' C78' H78D 109.3 .
H78C C78' H78D 108.0 .
Cl4 C79 Cl3 93.1(17) .
Cl4 C79 H79A 113.1 .
Cl3 C79 H79A 113.1 .
Cl4 C79 H79B 113.1 .
Cl3 C79 H79B 113.1 .
H79A C79 H79B 110.5 .
Cl4' C79' Cl3' 88.1(18) .
Cl4' C79' H79C 114.0 .
Cl3' C79' H79C 114.0 .
Cl4' C79' H79D 114.0 .
Cl3' C79' H79D 114.0 .
H79C C79' H79D 111.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1 2.093(7) .
Zn1 C17 2.106(5) .
Zn1 C9 2.118(6) .
Zn1 Zn1 2.3659(14) 3_656
C1 N2 1.150(8) .
N2 C3' 1.287(10) .
N2 C3 1.405(8) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C3' C4' 1.3900 .
C3' C8' 1.3900 .
C4' C5' 1.3900 .
C4' H4' 0.9500 .
C5' C6' 1.3900 .
C5' H5' 0.9500 .
C6' C7' 1.3900 .
C6' H6' 0.9500 .
C7' C8' 1.3900 .
C7' H7' 0.9500 .
C8' H8' 0.9500 .
C9 N10 1.157(7) .
N10 C11 1.401(7) .
C11 C16 1.357(7) .
C11 C12 1.361(9) .
C12 C13 1.375(11) .
C12 H12 0.9500 .
C13 C14 1.365(9) .
C13 H13 0.9500 .
C14 C15 1.347(8) .
C14 H14 0.9500 .
C15 C16 1.369(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N18 1.153(7) .
N18 C19 1.405(6) .
C19 C20 1.366(7) .
C19 C24 1.383(7) .
C20 C21 1.370(8) .
C20 H20 0.9500 .
C21 C22 1.361(8) .
C21 H21 0.9500 .
C22 C23 1.385(9) .
C22 H22 0.9500 .
C23 C24 1.354(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
B1 C53 1.635(6) .
B1 C25 1.638(6) .
B1 C67 1.642(5) .
B1 C39 1.651(5) .
C25 C38 1.394(6) .
C25 C26 1.402(6) .
C26 C27 1.394(7) .
C26 H26 0.9500 .
C27 C32 1.392(8) .
C27 C28 1.473(8) .
C28 F31' 1.214(12) .
C28 F31 1.239(9) .
C28 F30 1.316(8) .
C28 F30' 1.323(11) .
C28 F29 1.469(9) .
C28 F29' 1.479(11) .
C32 C33 1.380(7) .
C32 H32 0.9500 .
C33 C38 1.402(5) .
C33 C34 1.479(7) .
C34 F35 1.338(6) .
C34 F37 1.339(7) .
C34 F36 1.347(7) .
C38 H38 0.9500 .
C39 C52 1.390(6) .
C39 C40 1.407(5) .
C40 C41 1.387(6) .
C40 H40 0.9500 .
C41 C46 1.388(6) .
C41 C42 1.493(6) .
C42 F45' 1.260(12) .
C42 F43' 1.282(12) .
C42 F45 1.300(6) .
C42 F44' 1.321(13) .
C42 F43 1.325(6) .
C42 F44 1.338(6) .
C46 C47 1.380(7) .
C46 H46 0.9500 .
C47 C52 1.392(7) .
C47 C48 1.504(8) .
C48 F51 1.239(8) .
C48 F50' 1.249(10) .
C48 F51' 1.274(11) .
C48 F50 1.314(10) .
C48 F49 1.435(9) .
C48 F49' 1.482(11) .
C52 H52 0.9500 .
C53 C66 1.391(5) .
C53 C54 1.397(5) .
C54 C55 1.396(6) .
C54 H54 0.9500 .
C55 C60 1.379(6) .
C55 C56 1.511(7) .
C56 F57 1.308(8) .
C56 F58 1.320(8) .
C56 F59 1.331(8) .
C60 C61 1.383(6) .
C60 H60 0.9500 .
C61 C66 1.395(5) .
C61 C62 1.497(6) .
C62 F64 1.298(6) .
C62 F63 1.309(7) .
C62 F65 1.316(7) .
C66 H66 0.9500 .
C67 C68 1.392(6) .
C67 C77 1.398(6) .
C68 C69 1.390(6) .
C68 H68 0.9500 .
C69 C74 1.385(7) .
C69 C70 1.506(7) .
C70 F73' 1.27(4) .
C70 F72 1.306(7) .
C70 F73 1.309(6) .
C70 F72' 1.334(16) .
C70 F71 1.381(6) .
C70 F71' 1.411(15) .
C74 C75 1.370(7) .
C74 H74 0.9500 .
C75 C77 1.406(6) .
C75 C76 1.502(7) .
C76 F77 1.274(7) .
C76 F77' 1.276(13) .
C76 F78 1.355(6) .
C76 F79 1.357(6) .
C76 F79' 1.395(13) .
C76 F78' 1.402(14) .
C77 H77 0.9500 .
Cl1 C78 1.733(13) .
Cl2 C78 1.746(14) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
Cl1' C78' 1.680(16) .
Cl2' C78' 1.740(16) .
C78' H78C 0.9900 .
C78' H78D 0.9900 .
Cl3 C79 2.02(3) .
Cl4 C79 1.98(3) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
Cl3' C79' 2.01(3) .
Cl4' C79' 2.01(3) .
C79' H79C 0.9900 .
C79' H79D 0.9900 .
