#------------------------------------------------------------------------------
#$Date: 2015-10-09 11:50:15 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161364 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035951.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_7035951
loop_
_publ_author_name
'Hu, Qin-Qin'
'Zhu, Yi-Zhou'
'Zhang, Shao-Chun'
'Tong, Yu-Zhang'
'Zheng, Jian-Yu'
_publ_section_title
;
 meso-2'-Linked porphyrin-BODIPY hybrids: synthesis and efficient
 excitation energy transfer.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15523
_journal_page_last               15530
_journal_paper_doi               10.1039/c5dt01184a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C79.25 H74.25 B2 Cl0.75 F4 N8 Zn'
_chemical_formula_weight         1328.29
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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
;
2015-07-20 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                112.246(5)
_cell_angle_beta                 103.109(3)
_cell_angle_gamma                95.620(4)
_cell_formula_units_Z            1
_cell_length_a                   9.964(2)
_cell_length_b                   14.138(4)
_cell_length_c                   14.813(4)
_cell_measurement_reflns_used    4604
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1841.6(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23127
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1119P)²+2.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6888
_reflns_number_total             8300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01184a2.cif
_cod_data_source_block           p140726e1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035951.cif.
;
_cod_database_code               7035951
_audit_block_doi                 10.5517/cc1j9fmw
_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   0.921
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.5000 0.0000 0.02557(16) Uani 1 2 d S . P . .
F1 F 0.8599(2) 0.70060(15) 0.00979(18) 0.0451(5) Uani 1 1 d . . . . .
F2 F 0.7542(2) 0.76589(18) -0.09967(15) 0.0473(5) Uani 1 1 d . . . . .
N1 N 0.1810(2) 0.56787(19) 0.11690(18) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.0859(2) 0.56039(19) -0.08349(18) 0.0259(5) Uani 1 1 d . . . . .
N3 N 0.6597(3) 0.77832(19) 0.03946(19) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.8897(3) 0.8872(2) 0.0700(2) 0.0295(5) Uani 1 1 d . . . . .
B1 B 0.7924(4) 0.7789(3) 0.0011(3) 0.0316(7) Uani 1 1 d . . . . .
C1 C 0.3343(5) 0.4785(4) 0.6258(3) 0.0570(11) Uani 1 1 d . . . . .
H1A H 0.3542 0.4090 0.6146 0.085 Uiso 1 1 calc R U . . .
H1B H 0.2648 0.4922 0.6641 0.085 Uiso 1 1 calc R U . . .
H1C H 0.4213 0.5312 0.6646 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2768(4) 0.4831(3) 0.5244(2) 0.0385(7) Uani 1 1 d . . . . .
C3 C 0.1828(4) 0.5454(3) 0.5129(2) 0.0410(8) Uani 1 1 d . . . . .
H3 H 0.1520 0.5847 0.5694 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1315(4) 0.5523(3) 0.4204(2) 0.0384(7) Uani 1 1 d . . . . .
H4 H 0.0672 0.5966 0.4149 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1732(3) 0.4952(2) 0.3370(2) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.2656(4) 0.4309(3) 0.3466(3) 0.0407(8) Uani 1 1 d . . . . .
H6 H 0.2940 0.3899 0.2894 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3174(4) 0.4258(3) 0.4397(3) 0.0490(9) Uani 1 1 d . . . . .
H7 H 0.3822 0.3819 0.4453 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1182(3) 0.5010(2) 0.2363(2) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.2091(3) 0.5590(2) 0.2078(2) 0.0270(6) Uani 1 1 d . . . . .
C10 C 0.3474(3) 0.6192(2) 0.2711(2) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.3914 0.6267 0.3381 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4024(3) 0.6627(2) 0.2177(2) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.4926 0.7065 0.2397 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2987(3) 0.6304(2) 0.1205(2) 0.0263(6) Uani 1 1 d . . . . .
C13 C 0.3172(3) 0.6561(2) 0.0412(2) 0.0253(5) Uani 1 1 d . . . . .
C14 C 0.2166(3) 0.6225(2) -0.0536(2) 0.0262(6) Uani 1 1 d . . . . .
C15 C 0.2329(3) 0.6540(2) -0.1337(2) 0.0293(6) Uani 1 1 d . . . . .
H15 H 0.3138 0.6962 -0.1328 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1110(3) 0.6118(2) -0.2098(2) 0.0288(6) Uani 1 1 d . . . . .
H16 H 0.0899 0.6193 -0.2723 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0191(3) 0.5532(2) -0.1783(2) 0.0273(6) Uani 1 1 d . . . . .
C18 C 0.4513(3) 0.7258(2) 0.0582(2) 0.0272(6) Uani 1 1 d . . . . .
C19 C 0.4957(3) 0.8312(2) 0.1231(2) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.4195(3) 0.8938(3) 0.1937(3) 0.0350(7) Uani 1 1 d . . . . .
H20A H 0.3303 0.8502 0.1841 0.053 Uiso 1 1 calc R U . . .
H20B H 0.4007 0.9540 0.1790 0.053 Uiso 1 1 calc R U . . .
H20C H 0.4778 0.9182 0.2643 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6280(3) 0.8641(2) 0.1103(2) 0.0276(6) Uani 1 1 d . . . . .
C22 C 0.5539(3) 0.6954(2) 0.0076(2) 0.0277(6) Uani 1 1 d . . . . .
C23 C 0.5544(3) 0.5898(2) -0.0685(3) 0.0351(7) Uani 1 1 d . . . . .
H23A H 0.5677 0.5951 -0.1301 0.053 Uiso 1 1 calc R U . . .
H23B H 0.4645 0.5428 -0.0858 0.053 Uiso 1 1 calc R U . . .
H23C H 0.6314 0.5621 -0.0396 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7219(3) 0.9613(2) 0.1573(2) 0.0289(6) Uani 1 1 d . . . . .
C25 C 0.6777(3) 1.0534(2) 0.2252(3) 0.0363(7) Uani 1 1 d . . . . .
C26 C 0.7184(4) 1.0853(3) 0.3299(3) 0.0514(9) Uani 1 1 d . . . . .
H26 H 0.7767 1.0493 0.3598 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6730(6) 1.1707(4) 0.3912(4) 0.0742(15) Uani 1 1 d . . . . .
H27 H 0.7008 1.1935 0.4630 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5876(6) 1.2218(4) 0.3468(5) 0.0816(18) Uani 1 1 d . . . . .
H28 H 0.5568 1.2799 0.3886 0.098 Uiso 1 1 calc R U . . .
C29 C 0.5469(5) 1.1900(3) 0.2439(5) 0.0673(14) Uani 1 1 d . . . . .
H29 H 0.4874 1.2257 0.2146 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5916(4) 1.1057(3) 0.1816(4) 0.0480(9) Uani 1 1 d . . . . .
H30 H 0.5637 1.0841 0.1099 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8519(3) 0.9722(2) 0.1393(2) 0.0301(6) Uani 1 1 d . . . . .
C32 C 0.9690(3) 1.0589(2) 0.1818(3) 0.0352(7) Uani 1 1 d . . . . .
C33 C 0.9826(4) 1.1670(3) 0.2587(3) 0.0457(8) Uani 1 1 d . . . . .
H33A H 0.9867 1.1656 0.3249 0.069 Uiso 1 1 calc R U . . .
H33B H 0.9012 1.1953 0.2375 0.069 Uiso 1 1 calc R U . . .
H33C H 1.0690 1.2112 0.2644 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0720(3) 1.0231(3) 0.1369(3) 0.0378(7) Uani 1 1 d . . . . .
H34 H 1.1624 1.0630 0.1502 0.045 Uiso 1 1 calc R U . . .
C35 C 1.0211(3) 0.9179(3) 0.0682(3) 0.0333(6) Uani 1 1 d . . . . .
C36 C 1.0935(4) 0.8468(3) 0.0030(3) 0.0400(7) Uani 1 1 d . . . . .
H36A H 1.1268 0.7995 0.0332 0.060 Uiso 1 1 calc R U . . .
H36B H 1.1739 0.8878 -0.0027 0.060 Uiso 1 1 calc R U . . .
H36C H 1.0278 0.8060 -0.0649 0.060 Uiso 1 1 calc R U . . .
C37 C 1.2190(7) 0.3249(6) 0.7762(9) 0.0283(19) Uani 0.5 1 d D U P A 1
H37A H 1.2346 0.4010 0.8117 0.042 Uiso 0.5 1 calc R U P A 1
H37B H 1.2657 0.2965 0.8230 0.042 Uiso 0.5 1 calc R U P A 1
H37C H 1.2578 0.3067 0.7180 0.042 Uiso 0.5 1 calc R U P A 1
C38 C 1.0609(7) 0.2788(5) 0.7384(8) 0.060(2) Uani 0.5 1 d D U P A 1
H38A H 1.0226 0.2995 0.7976 0.071 Uiso 0.5 1 calc R U P A 1
H38B H 1.0147 0.3096 0.6928 0.071 Uiso 0.5 1 calc R U P A 1
C39 C 1.0238(6) 0.1641(4) 0.6834(5) 0.0317(12) Uani 0.5 1 d D U P A 1
H39A H 1.0795 0.1346 0.7268 0.038 Uiso 0.5 1 calc R U P A 1
H39B H 1.0553 0.1451 0.6212 0.038 Uiso 0.5 1 calc R U P A 1
C40 C 0.8732(6) 0.1107(5) 0.6521(8) 0.059(2) Uani 0.5 1 d D U P A 1
H40A H 0.8156 0.1444 0.6144 0.071 Uiso 0.5 1 calc R U P A 1
H40B H 0.8440 0.1227 0.7145 0.071 Uiso 0.5 1 calc R U P A 1
C41 C 0.8393(7) -0.0045(5) 0.5876(5) 0.0470(17) Uani 0.5 1 d D U P A 1
H41A H 0.8946 -0.0388 0.6260 0.056 Uiso 0.5 1 calc R U P A 1
H41B H 0.8705 -0.0170 0.5259 0.056 Uiso 0.5 1 calc R U P A 1
C42 C 0.6865(9) -0.0560(6) 0.5548(9) 0.083(3) Uani 0.5 1 d D U P A 1
H42A H 0.6312 -0.0248 0.5131 0.100 Uiso 0.5 1 calc R U P A 1
H42B H 0.6535 -0.0413 0.6161 0.100 Uiso 0.5 1 calc R U P A 1
C43 C 0.6580(11) -0.1736(6) 0.4938(8) 0.082(3) Uani 0.5 1 d D U P A 1
H43A H 0.5571 -0.2022 0.4749 0.123 Uiso 0.5 1 calc R U P A 1
H43B H 0.6881 -0.1889 0.4321 0.123 Uiso 0.5 1 calc R U P A 1
H43C H 0.7105 -0.2054 0.5352 0.123 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.9053(10) 0.2199(8) 0.7209(10) 0.088(3) Uani 0.125 1 d D U P B 2
Cl2 Cl 1.1138(14) 0.1227(9) 0.6314(10) 0.116(5) Uani 0.125 1 d D U P B 2
Cl3 Cl 1.1864(10) 0.3404(8) 0.7745(12) 0.045(3) Uani 0.125 1 d D U P B 2
C44 C 1.0800(13) 0.2193(10) 0.7316(14) 0.046(7) Uani 0.125 1 d D U P B 2
H44A H 1.1106 0.1983 0.7892 0.055 Uiso 0.125 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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_1
_geom_angle_site_symmetry_3
N2 Zn1 N2 180.0 2_565 .
N2 Zn1 N1 89.31(10) 2_565 2_565
N2 Zn1 N1 90.69(10) . 2_565
N2 Zn1 N1 90.70(10) 2_565 .
N2 Zn1 N1 89.30(10) . .
N1 Zn1 N1 180.0 2_565 .
C9 N1 C12 106.4(2) . .
C9 N1 Zn1 126.10(19) . .
C12 N1 Zn1 127.54(19) . .
C17 N2 C14 106.7(2) . .
C17 N2 Zn1 125.98(19) . .
C14 N2 Zn1 127.12(19) . .
C22 N3 C21 108.5(2) . .
C22 N3 B1 125.8(3) . .
C21 N3 B1 125.6(2) . .
C35 N4 C31 108.6(3) . .
C35 N4 B1 125.7(3) . .
C31 N4 B1 125.6(2) . .
F1 B1 F2 109.9(3) . .
F1 B1 N4 110.1(3) . .
F2 B1 N4 110.3(3) . .
F1 B1 N3 110.7(3) . .
F2 B1 N3 109.8(3) . .
N4 B1 N3 105.9(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 117.3(3) . .
C3 C2 C1 121.1(3) . .
C7 C2 C1 121.6(3) . .
C2 C3 C4 121.7(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 118.8(3) . .
C4 C5 C8 121.2(3) . .
C6 C5 C8 120.0(3) . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 121.7(3) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C9 C8 C17 125.5(3) . 2_565
C9 C8 C5 117.3(3) . .
C17 C8 C5 117.2(2) 2_565 .
N1 C9 C8 125.7(3) . .
N1 C9 C10 109.6(2) . .
C8 C9 C10 124.7(3) . .
C11 C10 C9 107.3(3) . .
C11 C10 H10 126.3 . .
C9 C10 H10 126.3 . .
C10 C11 C12 107.1(3) . .
C10 C11 H11 126.5 . .
C12 C11 H11 126.5 . .
N1 C12 C13 125.3(3) . .
N1 C12 C11 109.6(2) . .
C13 C12 C11 125.1(3) . .
C12 C13 C14 124.6(3) . .
C12 C13 C18 118.4(3) . .
C14 C13 C18 117.0(2) . .
N2 C14 C13 126.1(3) . .
N2 C14 C15 109.4(2) . .
C13 C14 C15 124.4(3) . .
C16 C15 C14 107.1(3) . .
C16 C15 H15 126.5 . .
C14 C15 H15 126.5 . .
C15 C16 C17 107.1(3) . .
C15 C16 H16 126.5 . .
C17 C16 H16 126.5 . .
N2 C17 C8 125.9(3) . 2_565
N2 C17 C16 109.8(2) . .
C8 C17 C16 124.4(3) 2_565 .
C19 C18 C22 108.0(3) . .
C19 C18 C13 127.0(3) . .
C22 C18 C13 124.9(3) . .
C18 C19 C21 106.1(3) . .
C18 C19 C20 125.5(3) . .
C21 C19 C20 128.4(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 C24 120.6(3) . .
N3 C21 C19 108.1(2) . .
C24 C21 C19 131.3(3) . .
N3 C22 C18 109.3(3) . .
N3 C22 C23 122.7(3) . .
C18 C22 C23 128.0(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C31 C24 C21 120.9(3) . .
C31 C24 C25 120.4(3) . .
C21 C24 C25 118.7(3) . .
C26 C25 C30 120.2(3) . .
C26 C25 C24 121.0(3) . .
C30 C25 C24 118.8(3) . .
C25 C26 C27 119.4(5) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 119.7(5) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C29 C28 C27 120.8(4) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.5(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 119.3(5) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
C24 C31 N4 120.5(3) . .
C24 C31 C32 132.0(3) . .
N4 C31 C32 107.5(3) . .
C34 C32 C31 106.2(3) . .
C34 C32 C33 125.0(3) . .
C31 C32 C33 128.9(3) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 C35 108.7(3) . .
C32 C34 H34 125.6 . .
C35 C34 H34 125.6 . .
N4 C35 C34 109.0(3) . .
N4 C35 C36 122.6(3) . .
C34 C35 C36 128.4(3) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C37 114.6(6) . .
C39 C38 H38A 108.6 . .
C37 C38 H38A 108.6 . .
C39 C38 H38B 108.6 . .
C37 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
C38 C39 C40 118.7(5) . .
C38 C39 H39A 107.6 . .
C40 C39 H39A 107.6 . .
C38 C39 H39B 107.6 . .
C40 C39 H39B 107.6 . .
H39A C39 H39B 107.1 . .
C39 C40 C41 116.4(5) . .
C39 C40 H40A 108.2 . .
C41 C40 H40A 108.2 . .
C39 C40 H40B 108.2 . .
C41 C40 H40B 108.2 . .
H40A C40 H40B 107.3 . .
C40 C41 C42 115.4(6) . .
C40 C41 H41A 108.4 . .
C42 C41 H41A 108.4 . .
C40 C41 H41B 108.4 . .
C42 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C41 C42 C43 113.6(7) . .
C41 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Cl1 C44 Cl2 115.0(8) . .
Cl1 C44 Cl3 115.1(8) . .
Cl2 C44 Cl3 114.6(8) . .
Cl1 C44 H44A 103.3 . .
Cl2 C44 H44A 103.3 . .
Cl3 C44 H44A 103.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.032(2) 2_565
Zn1 N2 2.032(2) .
Zn1 N1 2.039(2) 2_565
Zn1 N1 2.039(2) .
F1 B1 1.381(4) .
F2 B1 1.388(4) .
N1 C9 1.369(4) .
N1 C12 1.375(4) .
N2 C17 1.371(4) .
N2 C14 1.372(4) .
N3 C22 1.349(4) .
N3 C21 1.390(4) .
N3 B1 1.553(4) .
N4 C35 1.347(4) .
N4 C31 1.404(4) .
N4 B1 1.550(4) .
C1 C2 1.510(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.372(5) .
C2 C7 1.386(5) .
C3 C4 1.393(5) .
C3 H3 0.9500 .
C4 C5 1.377(4) .
C4 H4 0.9500 .
C5 C6 1.378(5) .
C5 C8 1.504(4) .
C6 C7 1.390(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.399(4) .
C8 C17 1.400(4) 2_565
C9 C10 1.443(4) .
C10 C11 1.343(4) .
C10 H10 0.9500 .
C11 C12 1.443(4) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C13 C14 1.402(4) .
C13 C18 1.490(4) .
C14 C15 1.450(4) .
C15 C16 1.352(4) .
C15 H15 0.9500 .
C16 C17 1.442(4) .
C16 H16 0.9500 .
C17 C8 1.400(4) 2_565
C18 C19 1.391(4) .
C18 C22 1.408(4) .
C19 C21 1.432(4) .
C19 C20 1.498(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C24 1.406(4) .
C22 C23 1.493(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C31 1.386(4) .
C24 C25 1.491(4) .
C25 C26 1.387(5) .
C25 C30 1.392(5) .
C26 C27 1.396(6) .
C26 H26 0.9500 .
C27 C28 1.380(9) .
C27 H27 0.9500 .
C28 C29 1.362(9) .
C28 H28 0.9500 .
C29 C30 1.388(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.436(4) .
C32 C34 1.382(5) .
C32 C33 1.491(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.407(5) .
C34 H34 0.9500 .
C35 C36 1.479(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.530(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.475(6) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.495(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.499(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.504(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.521(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
Cl1 C44 1.713(10) .
Cl2 C44 1.722(10) .
Cl3 C44 1.724(10) .
C44 H44A 1.0000 .
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_4
C35 N4 B1 F1 54.9(4) . .
C31 N4 B1 F1 -130.3(3) . .
C35 N4 B1 F2 -66.6(4) . .
C31 N4 B1 F2 108.2(3) . .
C35 N4 B1 N3 174.6(3) . .
C31 N4 B1 N3 -10.5(4) . .
C22 N3 B1 F1 -53.6(4) . .
C21 N3 B1 F1 128.5(3) . .
C22 N3 B1 F2 67.9(4) . .
C21 N3 B1 F2 -110.1(3) . .
C22 N3 B1 N4 -173.0(3) . .
C21 N3 B1 N4 9.1(4) . .
C7 C2 C3 C4 -1.0(6) . .
C1 C2 C3 C4 178.5(4) . .
C2 C3 C4 C5 0.7(6) . .
C3 C4 C5 C6 0.5(5) . .
C3 C4 C5 C8 179.5(3) . .
C4 C5 C6 C7 -1.3(6) . .
C8 C5 C6 C7 179.6(3) . .
C3 C2 C7 C6 0.1(6) . .
C1 C2 C7 C6 -179.3(4) . .
C5 C6 C7 C2 1.0(6) . .
C4 C5 C8 C9 104.5(4) . .
C6 C5 C8 C9 -76.5(4) . .
C4 C5 C8 C17 -76.3(4) . 2_565
C6 C5 C8 C17 102.7(4) . 2_565
C12 N1 C9 C8 -179.2(3) . .
Zn1 N1 C9 C8 0.3(4) . .
C12 N1 C9 C10 1.1(3) . .
Zn1 N1 C9 C10 -179.35(19) . .
C17 C8 C9 N1 -3.3(5) 2_565 .
C5 C8 C9 N1 175.8(3) . .
C17 C8 C9 C10 176.3(3) 2_565 .
C5 C8 C9 C10 -4.6(4) . .
N1 C9 C10 C11 -0.9(3) . .
C8 C9 C10 C11 179.5(3) . .
C9 C10 C11 C12 0.2(3) . .
C9 N1 C12 C13 177.2(3) . .
Zn1 N1 C12 C13 -2.4(4) . .
C9 N1 C12 C11 -1.0(3) . .
Zn1 N1 C12 C11 179.50(19) . .
C10 C11 C12 N1 0.4(3) . .
C10 C11 C12 C13 -177.7(3) . .
N1 C12 C13 C14 0.9(5) . .
C11 C12 C13 C14 178.7(3) . .
N1 C12 C13 C18 179.5(3) . .
C11 C12 C13 C18 -2.7(4) . .
C17 N2 C14 C13 175.7(3) . .
Zn1 N2 C14 C13 0.3(4) . .
C17 N2 C14 C15 -1.0(3) . .
Zn1 N2 C14 C15 -176.32(19) . .
C12 C13 C14 N2 0.2(5) . .
C18 C13 C14 N2 -178.4(3) . .
C12 C13 C14 C15 176.4(3) . .
C18 C13 C14 C15 -2.2(4) . .
N2 C14 C15 C16 1.0(3) . .
C13 C14 C15 C16 -175.8(3) . .
C14 C15 C16 C17 -0.6(3) . .
C14 N2 C17 C8 -178.5(3) . 2_565
Zn1 N2 C17 C8 -3.1(4) . 2_565
C14 N2 C17 C16 0.6(3) . .
Zn1 N2 C17 C16 176.03(19) . .
C15 C16 C17 N2 0.0(3) . .
C15 C16 C17 C8 179.1(3) . 2_565
C12 C13 C18 C19 -68.7(4) . .
C14 C13 C18 C19 110.0(3) . .
C12 C13 C18 C22 113.4(3) . .
C14 C13 C18 C22 -67.9(4) . .
C22 C18 C19 C21 0.1(3) . .
C13 C18 C19 C21 -178.1(3) . .
C22 C18 C19 C20 -177.9(3) . .
C13 C18 C19 C20 3.9(5) . .
C22 N3 C21 C24 179.1(3) . .
B1 N3 C21 C24 -2.7(5) . .
C22 N3 C21 C19 0.6(3) . .
B1 N3 C21 C19 178.9(3) . .
C18 C19 C21 N3 -0.4(3) . .
C20 C19 C21 N3 177.5(3) . .
C18 C19 C21 C24 -178.7(3) . .
C20 C19 C21 C24 -0.8(5) . .
C21 N3 C22 C18 -0.5(3) . .
B1 N3 C22 C18 -178.8(3) . .
C21 N3 C22 C23 -179.6(3) . .
B1 N3 C22 C23 2.2(5) . .
C19 C18 C22 N3 0.3(3) . .
C13 C18 C22 N3 178.5(3) . .
C19 C18 C22 C23 179.2(3) . .
C13 C18 C22 C23 -2.5(5) . .
N3 C21 C24 C31 -4.3(4) . .
C19 C21 C24 C31 173.8(3) . .
N3 C21 C24 C25 174.3(3) . .
C19 C21 C24 C25 -7.6(5) . .
C31 C24 C25 C26 -84.2(4) . .
C21 C24 C25 C26 97.2(4) . .
C31 C24 C25 C30 97.3(4) . .
C21 C24 C25 C30 -81.3(4) . .
C30 C25 C26 C27 -0.4(6) . .
C24 C25 C26 C27 -178.8(4) . .
C25 C26 C27 C28 0.4(7) . .
C26 C27 C28 C29 0.0(8) . .
C27 C28 C29 C30 -0.5(7) . .
C28 C29 C30 C25 0.6(6) . .
C26 C25 C30 C29 -0.1(5) . .
C24 C25 C30 C29 178.4(3) . .
C21 C24 C31 N4 2.9(4) . .
C25 C24 C31 N4 -175.7(3) . .
C21 C24 C31 C32 -175.2(3) . .
C25 C24 C31 C32 6.2(5) . .
C35 N4 C31 C24 -178.8(3) . .
B1 N4 C31 C24 5.6(4) . .
C35 N4 C31 C32 -0.4(3) . .
B1 N4 C31 C32 -175.9(3) . .
C24 C31 C32 C34 178.2(3) . .
N4 C31 C32 C34 0.0(4) . .
C24 C31 C32 C33 -1.7(6) . .
N4 C31 C32 C33 -180.0(3) . .
C31 C32 C34 C35 0.4(4) . .
C33 C32 C34 C35 -179.7(3) . .
C31 N4 C35 C34 0.6(3) . .
B1 N4 C35 C34 176.2(3) . .
C31 N4 C35 C36 179.9(3) . .
B1 N4 C35 C36 -4.6(5) . .
C32 C34 C35 N4 -0.6(4) . .
C32 C34 C35 C36 -179.8(3) . .
C37 C38 C39 C40 174.2(9) . .
C38 C39 C40 C41 174.1(8) . .
C39 C40 C41 C42 -178.5(9) . .
C40 C41 C42 C43 -177.3(9) . .
