#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017190.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_7017190
loop_
_publ_author_name
'Sanyal, Rajni'
'Cameron, Scott A.'
'Brooker, Sally'
_publ_section_title
;
 Synthesis and complexes of an N(4) Schiff-base macrocycle derived from
 2,2'-iminobisbenzaldehyde.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12277
_journal_page_last               12287
_journal_paper_doi               10.1039/c1dt10730e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C51 H53 B2 F8 N11 Zn2'
_chemical_formula_weight         1124.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                96.434(8)
_cell_angle_beta                 98.583(8)
_cell_angle_gamma                116.065(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3702(16)
_cell_length_b                   10.6201(18)
_cell_length_c                   12.6948(19)
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.46
_cell_volume                     1216.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19349
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                6991
_reflns_number_total             9848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10730e.txt
_cod_data_source_block           rs45
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7017190
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.68794(8) 0.00137(8) 0.81263(7) 0.0213(3) Uani 1 1 d .
N1 N 0.5415(7) 0.0712(6) 0.8469(5) 0.0149(14) Uani 1 1 d .
C1 C 0.4670(8) 0.0390(7) 0.9309(6) 0.0113(16) Uani 1 1 d .
C2 C 0.3867(8) 0.1091(8) 0.9615(6) 0.0140(16) Uiso 1 1 d .
H2 H 0.3812 0.1780 0.9218 0.017 Uiso 1 1 calc R
C3 C 0.3154(8) 0.0832(8) 1.0460(7) 0.0190(17) Uani 1 1 d .
H3 H 0.2641 0.1349 1.0644 0.023 Uiso 1 1 calc R
C4 C 0.3187(9) -0.0179(9) 1.1038(7) 0.0198(19) Uani 1 1 d .
H4 H 0.2660 -0.0401 1.1600 0.024 Uiso 1 1 calc R
C5 C 0.3992(10) -0.0861(9) 1.0791(7) 0.027(2) Uani 1 1 d .
H5 H 0.4027 -0.1546 1.1201 0.032 Uiso 1 1 calc R
C6 C 0.4774(8) -0.0586(8) 0.9950(6) 0.0143(16) Uani 1 1 d .
C7 C 0.5640(8) -0.1330(8) 0.9916(6) 0.0167(17) Uani 1 1 d .
H7 H 0.5520 -0.2008 1.0371 0.020 Uiso 1 1 calc R
N2 N 0.6576(8) -0.1132(8) 0.9301(5) 0.0224(16) Uani 1 1 d .
C8 C 0.7566(9) -0.1816(9) 0.9407(7) 0.026(2) Uani 1 1 d .
H8A H 0.7511 -0.2240 1.0065 0.031 Uiso 1 1 calc R
H8B H 0.7267 -0.2585 0.8765 0.031 Uiso 1 1 calc R
C9 C 0.9098(9) -0.0676(9) 0.9487(7) 0.026(2) Uani 1 1 d .
H9A H 0.9429 0.0042 1.0168 0.031 Uiso 1 1 calc R
H9B H 0.9779 -0.1101 0.9496 0.031 Uiso 1 1 calc R
N3 N 0.9103(7) 0.0018(8) 0.8531(6) 0.0269(18) Uani 1 1 d .
H3X H 0.9216 -0.0502 0.7944 0.032 Uiso 1 1 calc R
C10 C 1.0172(10) 0.1496(10) 0.8710(8) 0.035(2) Uani 1 1 d .
H10A H 1.1158 0.1578 0.8701 0.042 Uiso 1 1 calc R
H10B H 1.0217 0.2006 0.9428 0.042 Uiso 1 1 calc R
C11 C 0.9723(9) 0.2155(10) 0.7815(8) 0.027(2) Uani 1 1 d .
H11A H 1.0407 0.3191 0.7947 0.032 Uiso 1 1 calc R
H11B H 0.9760 0.1700 0.7103 0.032 Uiso 1 1 calc R
N4 N 0.8225(8) 0.1927(7) 0.7809(6) 0.0223(16) Uani 1 1 d .
C12 C 0.7790(10) 0.2820(9) 0.7552(7) 0.027(2) Uani 1 1 d .
H12 H 0.8514 0.3726 0.7480 0.032 Uiso 1 1 calc R
C13 C 0.6259(11) 0.2562(10) 0.7359(7) 0.028(2) Uani 1 1 d .
C14 C 0.5917(11) 0.3394(10) 0.6724(7) 0.033(2) Uani 1 1 d .
H14 H 0.6687 0.4179 0.6539 0.039 Uiso 1 1 calc R
C15 C 0.4477(11) 0.3109(10) 0.6355(7) 0.028(2) Uani 1 1 d .
H15 H 0.4270 0.3702 0.5925 0.034 Uiso 1 1 calc R
C16 C 0.3351(12) 0.1985(11) 0.6599(7) 0.030(2) Uani 1 1 d .
H16 H 0.2363 0.1765 0.6301 0.037 Uiso 1 1 calc R
C17 C 0.3637(10) 0.1150(9) 0.7286(6) 0.0235(19) Uani 1 1 d .
H17 H 0.2841 0.0369 0.7451 0.028 Uiso 1 1 calc R
C18 C 0.5095(9) 0.1460(8) 0.7734(6) 0.0172(17) Uani 1 1 d .
N21 N 0.5795(7) -0.1495(7) 0.6695(6) 0.0184(16) Uani 1 1 d .
C21 C 0.6486(10) -0.1953(9) 0.6042(7) 0.024(2) Uani 1 1 d .
H21 H 0.7530 -0.1458 0.6174 0.029 Uiso 1 1 calc R
C22 C 0.5712(10) -0.3134(10) 0.5175(7) 0.026(2) Uani 1 1 d .
H22 H 0.6212 -0.3453 0.4730 0.031 Uiso 1 1 calc R
C23 C 0.4208(9) -0.3808(8) 0.4998(6) 0.0201(18) Uani 1 1 d .
H23 H 0.3637 -0.4618 0.4426 0.024 Uiso 1 1 calc R
C24 C 0.3526(8) -0.3295(9) 0.5663(6) 0.0188(17) Uani 1 1 d .
H24 H 0.2483 -0.3745 0.5545 0.023 Uiso 1 1 calc R
C25 C 0.4343(8) -0.2167(8) 0.6469(7) 0.0167(17) Uani 1 1 d .
H25 H 0.3850 -0.1827 0.6907 0.020 Uiso 1 1 calc R
B1 B 0.9773(12) -0.2651(13) 0.6742(8) 0.029(2) Uani 1 1 d .
F11 F 1.0026(5) -0.1270(5) 0.6715(4) 0.0284(12) Uani 1 1 d .
F12 F 0.8741(6) -0.3566(6) 0.5798(4) 0.0363(14) Uani 1 1 d .
F13 F 1.1039(6) -0.2785(6) 0.6868(5) 0.0378(13) Uani 1 1 d .
F14 F 0.9097(7) -0.3066(7) 0.7628(5) 0.0420(15) Uani 1 1 d .
Zn2 Zn 0.05519(10) 0.48814(11) 0.16031(8) 0.0363(3) Uani 1 1 d .
N31 N 0.2277(7) 0.4642(7) 0.1176(5) 0.0147(14) Uani 1 1 d .
C31 C 0.2789(8) 0.4919(8) 0.0243(6) 0.0155(17) Uani 1 1 d .
C32 C 0.3856(8) 0.4493(8) -0.0075(6) 0.0149(15) Uiso 1 1 d .
H32 H 0.4242 0.4047 0.0398 0.018 Uiso 1 1 calc R
C33 C 0.4323(9) 0.4701(9) -0.1010(7) 0.022(2) Uani 1 1 d .
H33 H 0.5000 0.4377 -0.1187 0.027 Uiso 1 1 calc R
C34 C 0.3810(9) 0.5403(9) -0.1737(7) 0.0224(18) Uani 1 1 d .
H34 H 0.4155 0.5576 -0.2385 0.027 Uiso 1 1 calc R
C35 C 0.2789(9) 0.5825(9) -0.1463(7) 0.0205(18) Uiso 1 1 d .
H35 H 0.2440 0.6297 -0.1934 0.025 Uiso 1 1 calc R
C36 C 0.2262(9) 0.5577(8) -0.0522(7) 0.0164(17) Uani 1 1 d .
C37 C 0.1001(9) 0.5841(9) -0.0453(7) 0.0209(18) Uani 1 1 d .
H37 H 0.0749 0.6293 -0.0994 0.025 Uiso 1 1 calc R
N32 N 0.0212(8) 0.5542(8) 0.0233(5) 0.0213(16) Uani 1 1 d .
C38 C -0.1142(10) 0.5714(10) 0.0097(7) 0.0235(19) Uani 1 1 d .
H38A H -0.1470 0.5745 -0.0669 0.028 Uiso 1 1 calc R
H38B H -0.0953 0.6615 0.0564 0.028 Uiso 1 1 calc R
C39 C -0.2299(10) 0.4459(10) 0.0416(7) 0.027(2) Uani 1 1 d .
H39A H -0.3225 0.4535 0.0329 0.032 Uiso 1 1 calc R
H39B H -0.2494 0.3564 -0.0064 0.032 Uiso 1 1 calc R
N33 N -0.1798(7) 0.4413(8) 0.1574(6) 0.0229(16) Uani 1 1 d .
H33X H -0.1831 0.5128 0.2048 0.027 Uiso 1 1 calc R
C40 C -0.2555(8) 0.3024(9) 0.1878(7) 0.0214(19) Uani 1 1 d .
H40A H -0.3622 0.2589 0.1551 0.026 Uiso 1 1 calc R
H40B H -0.2427 0.3163 0.2679 0.026 Uiso 1 1 calc R
C41 C -0.1962(8) 0.2021(9) 0.1500(7) 0.0201(17) Uani 1 1 d .
H41A H -0.2320 0.1184 0.1854 0.024 Uiso 1 1 calc R
H41B H -0.2316 0.1673 0.0703 0.024 Uiso 1 1 calc R
N34 N -0.0353(8) 0.2781(7) 0.1779(6) 0.0234(17) Uani 1 1 d .
C42 C 0.0429(10) 0.2227(10) 0.2124(6) 0.0217(19) Uani 1 1 d .
H42 H -0.0064 0.1275 0.2237 0.026 Uiso 1 1 calc R
C43 C 0.2041(10) 0.2922(9) 0.2368(7) 0.0207(19) Uani 1 1 d .
C44 C 0.2710(9) 0.2349(8) 0.3097(6) 0.0184(17) Uani 1 1 d .
H44 H 0.2107 0.1542 0.3368 0.022 Uiso 1 1 calc R
C45 C 0.4222(10) 0.2947(11) 0.3419(7) 0.028(2) Uani 1 1 d .
H45 H 0.4657 0.2528 0.3882 0.033 Uiso 1 1 calc R
C46 C 0.5107(9) 0.4171(10) 0.3061(7) 0.026(2) Uani 1 1 d .
H46 H 0.6145 0.4634 0.3323 0.031 Uiso 1 1 calc R
C47 C 0.4461(9) 0.4708(9) 0.2322(6) 0.0188(17) Uani 1 1 d .
H47 H 0.5077 0.5523 0.2065 0.023 Uiso 1 1 calc R
C48 C 0.2941(9) 0.4093(9) 0.1941(6) 0.0180(17) Uani 1 1 d .
N51 N 0.1508(9) 0.6598(8) 0.2951(6) 0.0278(19) Uani 1 1 d .
C51 C 0.0914(11) 0.7066(13) 0.3616(10) 0.041(3) Uani 1 1 d .
H51 H -0.0099 0.6480 0.3590 0.049 Uiso 1 1 calc R
C52 C 0.1617(11) 0.8329(12) 0.4350(8) 0.032(2) Uani 1 1 d .
H52 H 0.1113 0.8591 0.4828 0.039 Uiso 1 1 calc R
C53 C 0.3050(7) 0.9201(7) 0.4383(5) 0.027(2) Uani 1 1 d .
H53 H 0.3583 1.0093 0.4879 0.032 Uiso 1 1 calc R
C54 C 0.3695(7) 0.8749(7) 0.3680(5) 0.029(2) Uani 1 1 d R
H54 H 0.4694 0.9342 0.3668 0.034 Uiso 1 1 d R
C55 C 0.2937(10) 0.7474(9) 0.3000(6) 0.026(2) Uani 1 1 d .
H55 H 0.3428 0.7176 0.2532 0.031 Uiso 1 1 calc R
B2 B -0.1901(13) 0.8095(11) 0.2593(10) 0.033(3) Uani 1 1 d .
F21 F -0.2379(7) 0.6735(6) 0.2097(8) 0.079(3) Uani 1 1 d .
F22 F -0.1652(9) 0.8197(10) 0.3681(5) 0.073(3) Uani 1 1 d .
F23 F -0.0594(9) 0.8924(8) 0.2331(7) 0.075(2) Uani 1 1 d .
F24 F -0.2945(10) 0.8537(9) 0.2319(6) 0.090(3) Uani 1 1 d .
N61 N 0.8002(11) 0.3159(13) 0.4856(8) 0.055(3) Uani 1 1 d .
C61 C 0.9538(12) 0.3793(12) 0.5159(10) 0.047(3) Uani 1 1 d .
H61 H 1.0087 0.4792 0.5444 0.056 Uiso 1 1 calc R
C62 C 1.0236(12) 0.3008(13) 0.5052(11) 0.045(3) Uani 1 1 d .
H62 H 1.1282 0.3453 0.5214 0.054 Uiso 1 1 calc R
C63 C 0.9466(13) 0.1607(13) 0.4720(10) 0.049(3) Uani 1 1 d .
H63 H 0.9947 0.1031 0.4647 0.058 Uiso 1 1 calc R
C64 C 0.7927(12) 0.0986(12) 0.4478(8) 0.036(2) Uani 1 1 d .
H64 H 0.7378 -0.0027 0.4289 0.043 Uiso 1 1 calc R
C65 C 0.7205(10) 0.1747(9) 0.4500(7) 0.0215(19) Uani 1 1 d .
H65 H 0.6163 0.1308 0.4272 0.026 Uiso 1 1 calc R
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'
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_publ_flag
N2 Zn1 N4 142.3(3) y
N2 Zn1 N1 92.7(3) y
N4 Zn1 N1 91.8(3) y
N2 Zn1 N21 104.6(3) y
N4 Zn1 N21 110.3(3) y
N1 Zn1 N21 104.9(3) y
N2 Zn1 N3 79.3(3) y
N4 Zn1 N3 79.1(3) y
N1 Zn1 N3 151.6(3) y
N21 Zn1 N3 103.5(3) y
C18 N1 C1 120.3(7) ?
C18 N1 Zn1 114.6(5) ?
C1 N1 Zn1 124.9(5) ?
N1 C1 C6 121.6(7) ?
N1 C1 C2 121.9(7) ?
C6 C1 C2 116.4(7) ?
C3 C2 C1 123.5(7) ?
C3 C2 H2 118.3 ?
C1 C2 H2 118.3 ?
C2 C3 C4 119.7(8) ?
C2 C3 H3 120.1 ?
C4 C3 H3 120.1 ?
C5 C4 C3 119.0(8) ?
C5 C4 H4 120.5 ?
C3 C4 H4 120.5 ?
C4 C5 C6 122.6(8) ?
C4 C5 H5 118.7 ?
C6 C5 H5 118.7 ?
C1 C6 C5 118.7(8) ?
C1 C6 C7 129.2(7) ?
C5 C6 C7 112.1(7) ?
N2 C7 C6 123.8(8) ?
N2 C7 H7 118.1 ?
C6 C7 H7 118.1 ?
C7 N2 C8 120.6(7) ?
C7 N2 Zn1 127.3(6) ?
C8 N2 Zn1 112.1(6) ?
C9 C8 N2 107.4(7) ?
C9 C8 H8A 110.2 ?
N2 C8 H8A 110.2 ?
C9 C8 H8B 110.2 ?
N2 C8 H8B 110.2 ?
H8A C8 H8B 108.5 ?
N3 C9 C8 108.5(7) ?
N3 C9 H9A 110.0 ?
C8 C9 H9A 110.0 ?
N3 C9 H9B 110.0 ?
C8 C9 H9B 110.0 ?
H9A C9 H9B 108.4 ?
C10 N3 C9 115.5(7) ?
C10 N3 Zn1 104.7(6) ?
C9 N3 Zn1 106.7(5) ?
C10 N3 H3X 109.9 ?
C9 N3 H3X 109.9 ?
Zn1 N3 H3X 109.9 ?
N3 C10 C11 108.5(7) ?
N3 C10 H10A 110.0 ?
C11 C10 H10A 110.0 ?
N3 C10 H10B 110.0 ?
C11 C10 H10B 110.0 ?
H10A C10 H10B 108.4 ?
N4 C11 C10 108.3(8) ?
N4 C11 H11A 110.0 ?
C10 C11 H11A 110.0 ?
N4 C11 H11B 110.0 ?
C10 C11 H11B 110.0 ?
H11A C11 H11B 108.4 ?
C12 N4 C11 122.2(7) ?
C12 N4 Zn1 123.3(6) ?
C11 N4 Zn1 114.4(6) ?
N4 C12 C13 125.0(8) ?
N4 C12 H12 117.5 ?
C13 C12 H12 117.5 ?
C14 C13 C18 119.1(9) ?
C14 C13 C12 116.1(9) ?
C18 C13 C12 124.7(8) ?
C13 C14 C15 121.2(9) ?
C13 C14 H14 119.4 ?
C15 C14 H14 119.4 ?
C16 C15 C14 120.7(8) ?
C16 C15 H15 119.7 ?
C14 C15 H15 119.7 ?
C15 C16 C17 120.6(9) ?
C15 C16 H16 119.7 ?
C17 C16 H16 119.7 ?
C16 C17 C18 120.5(9) ?
C16 C17 H17 119.8 ?
C18 C17 H17 119.8 ?
N1 C18 C17 121.8(8) ?
N1 C18 C13 120.9(7) ?
C17 C18 C13 117.2(8) ?
C25 N21 C21 117.6(7) ?
C25 N21 Zn1 118.3(6) ?
C21 N21 Zn1 123.6(5) ?
N21 C21 C22 122.2(8) ?
N21 C21 H21 118.9 ?
C22 C21 H21 118.9 ?
C23 C22 C21 117.3(8) ?
C23 C22 H22 121.4 ?
C21 C22 H22 121.4 ?
C22 C23 C24 119.3(7) ?
C22 C23 H23 120.3 ?
C24 C23 H23 120.3 ?
C25 C24 C23 119.6(7) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
N21 C25 C24 123.9(8) ?
N21 C25 H25 118.1 ?
C24 C25 H25 118.1 ?
F13 B1 F11 112.6(8) ?
F13 B1 F12 111.5(8) ?
F11 B1 F12 109.0(8) ?
F13 B1 F14 109.3(8) ?
F11 B1 F14 107.9(8) ?
F12 B1 F14 106.2(8) ?
N32 Zn2 N31 90.4(3) y
N32 Zn2 N34 125.3(3) y
N31 Zn2 N34 88.0(3) y
N32 Zn2 N51 111.0(3) y
N31 Zn2 N51 105.5(3) y
N34 Zn2 N51 122.0(3) y
N32 Zn2 N33 83.3(3) y
N31 Zn2 N33 158.6(3) y
N34 Zn2 N33 79.2(3) y
N51 Zn2 N33 95.9(3) y
C31 N31 C48 119.7(7) ?
C31 N31 Zn2 126.6(5) ?
C48 N31 Zn2 113.7(5) ?
N31 C31 C36 123.0(7) ?
N31 C31 C32 122.4(7) ?
C36 C31 C32 114.5(7) ?
C33 C32 C31 123.1(8) ?
C33 C32 H32 118.4 ?
C31 C32 H32 118.4 ?
C32 C33 C34 120.7(8) ?
C32 C33 H33 119.6 ?
C34 C33 H33 119.6 ?
C35 C34 C33 117.8(8) ?
C35 C34 H34 121.1 ?
C33 C34 H34 121.1 ?
C36 C35 C34 122.1(8) ?
C36 C35 H35 118.9 ?
C34 C35 H35 118.9 ?
C35 C36 C31 121.5(8) ?
C35 C36 C37 115.2(7) ?
C31 C36 C37 122.7(8) ?
N32 C37 C36 128.0(8) ?
N32 C37 H37 116.0 ?
C36 C37 H37 116.0 ?
C37 N32 C38 120.7(7) ?
C37 N32 Zn2 128.2(6) ?
C38 N32 Zn2 111.1(5) ?
N32 C38 C39 107.5(7) ?
N32 C38 H38A 110.2 ?
C39 C38 H38A 110.2 ?
N32 C38 H38B 110.2 ?
C39 C38 H38B 110.2 ?
H38A C38 H38B 108.5 ?
N33 C39 C38 110.1(7) ?
N33 C39 H39A 109.6 ?
C38 C39 H39A 109.6 ?
N33 C39 H39B 109.6 ?
C38 C39 H39B 109.6 ?
H39A C39 H39B 108.2 ?
C40 N33 C39 115.4(7) ?
C40 N33 Zn2 108.2(5) ?
C39 N33 Zn2 100.5(5) ?
C40 N33 H33X 110.8 ?
C39 N33 H33X 110.8 ?
Zn2 N33 H33X 110.8 ?
N33 C40 C41 111.4(7) ?
N33 C40 H40A 109.3 ?
C41 C40 H40A 109.3 ?
N33 C40 H40B 109.3 ?
C41 C40 H40B 109.3 ?
H40A C40 H40B 108.0 ?
N34 C41 C40 109.3(6) ?
N34 C41 H41A 109.8 ?
C40 C41 H41A 109.8 ?
N34 C41 H41B 109.8 ?
C40 C41 H41B 109.8 ?
H41A C41 H41B 108.3 ?
C42 N34 C41 123.5(8) ?
C42 N34 Zn2 121.9(6) ?
C41 N34 Zn2 114.6(5) ?
N34 C42 C43 125.4(8) ?
N34 C42 H42 117.3 ?
C43 C42 H42 117.3 ?
C48 C43 C44 119.2(8) ?
C48 C43 C42 125.1(8) ?
C44 C43 C42 115.7(8) ?
C45 C44 C43 121.0(8) ?
C45 C44 H44 119.5 ?
C43 C44 H44 119.5 ?
C44 C45 C46 119.5(9) ?
C44 C45 H45 120.2 ?
C46 C45 H45 120.2 ?
C47 C46 C45 119.6(8) ?
C47 C46 H46 120.2 ?
C45 C46 H46 120.2 ?
C46 C47 C48 122.3(8) ?
C46 C47 H47 118.8 ?
C48 C47 H47 118.8 ?
C47 C48 C43 118.0(7) ?
C47 C48 N31 122.3(7) ?
C43 C48 N31 119.6(7) ?
C51 N51 C55 115.3(8) ?
C51 N51 Zn2 130.8(7) ?
C55 N51 Zn2 112.8(6) ?
N51 C51 C52 125.5(10) ?
N51 C51 H51 117.2 ?
C52 C51 H51 117.2 ?
C53 C52 C51 118.4(9) ?
C53 C52 H52 120.8 ?
C51 C52 H52 120.8 ?
C52 C53 C54 117.3(5) ?
C52 C53 H53 121.3 ?
C54 C53 H53 121.3 ?
C55 C54 C53 120.6(5) ?
C55 C54 H54 119.7 ?
C53 C54 H54 119.7 ?
C54 C55 N51 122.8(8) ?
C54 C55 H55 118.6 ?
N51 C55 H55 118.6 ?
F21 B2 F22 109.6(10) ?
F21 B2 F23 108.1(10) ?
F22 B2 F23 108.2(9) ?
F21 B2 F24 110.9(9) ?
F22 B2 F24 107.1(9) ?
F23 B2 F24 112.8(10) ?
C65 N61 C61 120.7(11) ?
C62 C61 N61 120.5(11) ?
C62 C61 H61 119.7 ?
N61 C61 H61 119.7 ?
C63 C62 C61 119.5(11) ?
C63 C62 H62 120.2 ?
C61 C62 H62 120.2 ?
C62 C63 C64 118.9(12) ?
C62 C63 H63 120.6 ?
C64 C63 H63 120.6 ?
C65 C64 C63 122.9(11) ?
C65 C64 H64 118.6 ?
C63 C64 H64 118.6 ?
C64 C65 N61 117.2(9) ?
C64 C65 H65 121.4 ?
N61 C65 H65 121.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 2.003(7) y
Zn1 N4 2.025(7) y
Zn1 N1 2.040(7) y
Zn1 N21 2.070(7) y
Zn1 N3 2.284(7) y
N1 C18 1.384(10) ?
N1 C1 1.395(10) ?
C1 C6 1.418(11) ?
C1 C2 1.406(11) ?
C2 C3 1.378(11) ?
C2 H2 0.9500 ?
C3 C4 1.377(12) ?
C3 H3 0.9500 ?
C4 C5 1.371(12) ?
C4 H4 0.9500 ?
C5 C6 1.415(11) ?
C5 H5 0.9500 ?
C6 C7 1.436(11) ?
C7 N2 1.295(11) ?
C7 H7 0.9500 ?
N2 C8 1.496(10) ?
C8 C9 1.494(11) ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 N3 1.488(12) ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
N3 C10 1.436(11) ?
N3 H3X 0.9300 ?
C10 C11 1.518(14) ?
C10 H10A 0.9900 ?
C10 H10B 0.9900 ?
C11 N4 1.462(11) ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
N4 C12 1.269(12) ?
C12 C13 1.464(13) ?
C12 H12 0.9500 ?
C13 C14 1.381(13) ?
C13 C18 1.452(13) ?
C14 C15 1.379(14) ?
C14 H14 0.9500 ?
C15 C16 1.360(14) ?
C15 H15 0.9500 ?
C16 C17 1.401(13) ?
C16 H16 0.9500 ?
C17 C18 1.408(12) ?
C17 H17 0.9500 ?
N21 C25 1.319(10) ?
N21 C21 1.354(11) ?
C21 C22 1.404(11) ?
C21 H21 0.9500 ?
C22 C23 1.369(12) ?
C22 H22 0.9500 ?
C23 C24 1.386(11) ?
C23 H23 0.9500 ?
C24 C25 1.332(12) ?
C24 H24 0.9500 ?
C25 H25 0.9500 ?
B1 F13 1.370(11) ?
B1 F11 1.377(13) ?
B1 F12 1.403(11) ?
B1 F14 1.422(12) ?
Zn2 N32 1.987(7) y
Zn2 N31 2.054(7) y
Zn2 N34 2.060(7) y
Zn2 N51 2.108(7) y
Zn2 N33 2.257(7) y
N31 C31 1.378(11) ?
N31 C48 1.428(10) ?
C31 C36 1.435(11) ?
C31 C32 1.458(11) ?
C32 C33 1.353(12) ?
C32 H32 0.9500 ?
C33 C34 1.431(13) ?
C33 H33 0.9500 ?
C34 C35 1.390(12) ?
C34 H34 0.9500 ?
C35 C36 1.390(12) ?
C35 H35 0.9500 ?
C36 C37 1.465(11) ?
C37 N32 1.255(11) ?
C37 H37 0.9500 ?
N32 C38 1.481(11) ?
C38 C39 1.496(12) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 N33 1.498(11) ?
C39 H39A 0.9900 ?
C39 H39B 0.9900 ?
N33 C40 1.464(11) ?
N33 H33X 0.9300 ?
C40 C41 1.514(12) ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
C41 N34 1.462(10) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
N34 C42 1.251(11) ?
C42 C43 1.465(13) ?
C42 H42 0.9500 ?
C43 C48 1.412(12) ?
C43 C44 1.419(11) ?
C44 C45 1.380(12) ?
C44 H44 0.9500 ?
C45 C46 1.396(13) ?
C45 H45 0.9500 ?
C46 C47 1.386(11) ?
C46 H46 0.9500 ?
C47 C48 1.394(11) ?
C47 H47 0.9500 ?
N51 C51 1.292(14) ?
N51 C55 1.346(12) ?
C51 C52 1.363(16) ?
C51 H51 0.9500 ?
C52 C53 1.353(12) ?
C52 H52 0.9500 ?
C53 C54 1.3560 ?
C53 H53 0.9500 ?
C54 C55 1.341(10) ?
C54 H54 0.9500 ?
C55 H55 0.9500 ?
B2 F21 1.342(12) ?
B2 F22 1.350(14) ?
B2 F23 1.369(14) ?
B2 F24 1.372(13) ?
N61 C65 1.335(14) ?
N61 C61 1.398(15) ?
C61 C62 1.331(16) ?
C61 H61 0.9500 ?
C62 C63 1.321(16) ?
C62 H62 0.9500 ?
C63 C64 1.399(16) ?
C63 H63 0.9500 ?
C64 C65 1.322(14) ?
C64 H64 0.9500 ?
C65 H65 0.9500 ?
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
N3 H3X F11 0.93 2.12 3.034(9) 165.6
N33 H33X F21 0.93 2.02 2.817(9) 142.9
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
N2 Zn1 N1 C18 -172.3(6)
N4 Zn1 N1 C18 45.1(6)
N21 Zn1 N1 C18 -66.4(6)
N3 Zn1 N1 C18 115.4(7)
N2 Zn1 N1 C1 2.4(6)
N4 Zn1 N1 C1 -140.2(6)
N21 Zn1 N1 C1 108.3(6)
N3 Zn1 N1 C1 -69.9(8)
C18 N1 C1 C6 168.4(7)
Zn1 N1 C1 C6 -6.0(10)
C18 N1 C1 C2 -16.3(11)
Zn1 N1 C1 C2 169.3(5)
N1 C1 C2 C3 -178.0(7)
C6 C1 C2 C3 -2.5(11)
C1 C2 C3 C4 -1.2(12)
C2 C3 C4 C5 3.1(12)
C3 C4 C5 C6 -1.1(13)
N1 C1 C6 C5 179.8(7)
C2 C1 C6 C5 4.3(10)
N1 C1 C6 C7 3.1(12)
C2 C1 C6 C7 -172.4(8)
C4 C5 C6 C1 -2.7(12)
C4 C5 C6 C7 174.6(8)
C1 C6 C7 N2 4.8(13)
C5 C6 C7 N2 -172.1(7)
C6 C7 N2 C8 172.6(7)
C6 C7 N2 Zn1 -8.7(11)
N4 Zn1 N2 C7 101.4(8)
N1 Zn1 N2 C7 4.9(7)
N21 Zn1 N2 C7 -101.2(7)
N3 Zn1 N2 C7 157.4(7)
N4 Zn1 N2 C8 -79.8(7)
N1 Zn1 N2 C8 -176.3(5)
N21 Zn1 N2 C8 77.5(5)
N3 Zn1 N2 C8 -23.8(5)
C7 N2 C8 C9 -130.5(8)
Zn1 N2 C8 C9 50.7(8)
N2 C8 C9 N3 -54.9(9)
C8 C9 N3 C10 149.8(7)
C8 C9 N3 Zn1 33.9(8)
N2 Zn1 N3 C10 -128.8(6)
N4 Zn1 N3 C10 20.1(6)
N1 Zn1 N3 C10 -53.3(9)
N21 Zn1 N3 C10 128.6(6)
N2 Zn1 N3 C9 -5.9(5)
N4 Zn1 N3 C9 143.1(6)
N1 Zn1 N3 C9 69.7(8)
N21 Zn1 N3 C9 -108.5(5)
C9 N3 C10 C11 -162.0(7)
Zn1 N3 C10 C11 -44.9(8)
N3 C10 C11 N4 55.9(9)
C10 C11 N4 C12 147.2(8)
C10 C11 N4 Zn1 -37.3(8)
N2 Zn1 N4 C12 -118.6(7)
N1 Zn1 N4 C12 -21.8(7)
N21 Zn1 N4 C12 84.8(7)
N3 Zn1 N4 C12 -174.7(8)
N2 Zn1 N4 C11 66.0(8)
N1 Zn1 N4 C11 162.8(6)
N21 Zn1 N4 C11 -90.6(6)
N3 Zn1 N4 C11 9.9(6)
C11 N4 C12 C13 169.6(8)
Zn1 N4 C12 C13 -5.4(12)
N4 C12 C13 C14 -157.2(9)
N4 C12 C13 C18 19.3(14)
C18 C13 C14 C15 -6.4(13)
C12 C13 C14 C15 170.3(8)
C13 C14 C15 C16 -0.6(13)
C14 C15 C16 C17 4.0(13)
C15 C16 C17 C18 -0.1(13)
C1 N1 C18 C17 -43.1(11)
Zn1 N1 C18 C17 131.8(6)
C1 N1 C18 C13 139.6(7)
Zn1 N1 C18 C13 -45.5(9)
C16 C17 C18 N1 175.9(7)
C16 C17 C18 C13 -6.7(11)
C14 C13 C18 N1 -172.7(8)
C12 C13 C18 N1 10.8(12)
C14 C13 C18 C17 9.9(11)
C12 C13 C18 C17 -166.6(8)
N2 Zn1 N21 C25 71.1(6)
N4 Zn1 N21 C25 -123.4(6)
N1 Zn1 N21 C25 -25.7(6)
N3 Zn1 N21 C25 153.4(6)
N2 Zn1 N21 C21 -100.8(7)
N4 Zn1 N21 C21 64.7(7)
N1 Zn1 N21 C21 162.4(7)
N3 Zn1 N21 C21 -18.5(7)
C25 N21 C21 C22 -2.5(13)
Zn1 N21 C21 C22 169.5(7)
N21 C21 C22 C23 1.0(14)
C21 C22 C23 C24 0.6(13)
C22 C23 C24 C25 -0.7(12)
C21 N21 C25 C24 2.4(12)
Zn1 N21 C25 C24 -169.9(6)
C23 C24 C25 N21 -0.9(12)
N32 Zn2 N31 C31 0.3(6)
N34 Zn2 N31 C31 125.6(6)
N51 Zn2 N31 C31 -111.7(6)
N33 Zn2 N31 C31 72.8(10)
N32 Zn2 N31 C48 -177.9(6)
N34 Zn2 N31 C48 -52.6(6)
N51 Zn2 N31 C48 70.2(6)
N33 Zn2 N31 C48 -105.3(8)
C48 N31 C31 C36 -174.9(7)
Zn2 N31 C31 C36 7.1(10)
C48 N31 C31 C32 8.5(10)
Zn2 N31 C31 C32 -169.5(5)
N31 C31 C32 C33 177.1(7)
C36 C31 C32 C33 0.3(11)
C31 C32 C33 C34 1.8(12)
C32 C33 C34 C35 -1.8(12)
C33 C34 C35 C36 -0.3(12)
C34 C35 C36 C31 2.5(12)
C34 C35 C36 C37 -169.1(8)
N31 C31 C36 C35 -179.2(7)
C32 C31 C36 C35 -2.4(11)
N31 C31 C36 C37 -8.3(12)
C32 C31 C36 C37 168.6(7)
C35 C36 C37 N32 170.7(8)
C31 C36 C37 N32 -0.8(13)
C36 C37 N32 C38 -171.9(8)
C36 C37 N32 Zn2 10.3(13)
N31 Zn2 N32 C37 -8.8(8)
N34 Zn2 N32 C37 -96.5(8)
N51 Zn2 N32 C37 98.0(8)
N33 Zn2 N32 C37 -168.2(8)
N31 Zn2 N32 C38 173.3(6)
N34 Zn2 N32 C38 85.5(6)
N51 Zn2 N32 C38 -79.9(6)
N33 Zn2 N32 C38 13.9(5)
C37 N32 C38 C39 139.6(8)
Zn2 N32 C38 C39 -42.3(8)
N32 C38 C39 N33 59.8(9)
C38 C39 N33 C40 -159.9(7)
C38 C39 N33 Zn2 -43.8(7)
N32 Zn2 N33 C40 137.5(5)
N31 Zn2 N33 C40 63.7(9)
N34 Zn2 N33 C40 9.6(5)
N51 Zn2 N33 C40 -112.0(5)
N32 Zn2 N33 C39 16.2(5)
N31 Zn2 N33 C39 -57.6(10)
N34 Zn2 N33 C39 -111.7(5)
N51 Zn2 N33 C39 126.7(5)
C39 N33 C40 C41 79.1(8)
Zn2 N33 C40 C41 -32.4(7)
N33 C40 C41 N34 46.6(9)
C40 C41 N34 C42 140.2(8)
C40 C41 N34 Zn2 -38.1(8)
N32 Zn2 N34 C42 123.8(7)
N31 Zn2 N34 C42 34.7(7)
N51 Zn2 N34 C42 -72.3(8)
N33 Zn2 N34 C42 -162.5(7)
N32 Zn2 N34 C41 -57.9(7)
N31 Zn2 N34 C41 -146.9(6)
N51 Zn2 N34 C41 106.1(6)
N33 Zn2 N34 C41 15.9(6)
C41 N34 C42 C43 177.1(8)
Zn2 N34 C42 C43 -4.6(12)
N34 C42 C43 C48 -21.7(13)
N34 C42 C43 C44 158.0(8)
C48 C43 C44 C45 2.0(12)
C42 C43 C44 C45 -177.7(7)
C43 C44 C45 C46 2.9(13)
C44 C45 C46 C47 -4.9(12)
C45 C46 C47 C48 2.0(12)
C46 C47 C48 C43 2.8(12)
C46 C47 C48 N31 -179.7(7)
C44 C43 C48 C47 -4.8(11)
C42 C43 C48 C47 174.9(7)
C44 C43 C48 N31 177.7(7)
C42 C43 C48 N31 -2.6(12)
C31 N31 C48 C47 49.4(10)
Zn2 N31 C48 C47 -132.4(6)
C31 N31 C48 C43 -133.3(7)
Zn2 N31 C48 C43 45.0(8)
N32 Zn2 N51 C51 93.7(9)
N31 Zn2 N51 C51 -169.7(8)
N34 Zn2 N51 C51 -72.3(9)
N33 Zn2 N51 C51 8.6(9)
N32 Zn2 N51 C55 -73.7(6)
N31 Zn2 N51 C55 22.9(6)
N34 Zn2 N51 C55 120.3(6)
N33 Zn2 N51 C55 -158.8(6)
C55 N51 C51 C52 -1.2(14)
Zn2 N51 C51 C52 -168.4(7)
N51 C51 C52 C53 1.7(15)
C51 C52 C53 C54 -0.3(10)
C52 C53 C54 C55 -1.4(6)
C53 C54 C55 N51 1.9(10)
C51 N51 C55 C54 -0.6(12)
Zn2 N51 C55 C54 168.9(6)
C65 N61 C61 C62 3.0(17)
N61 C61 C62 C63 -4.1(19)
C61 C62 C63 C64 0.6(19)
C62 C63 C64 C65 4.4(18)
C63 C64 C65 N61 -5.5(16)
C61 N61 C65 C64 1.8(14)
