#------------------------------------------------------------------------------
#$Date: 2021-07-08 00:33:51 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518863.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_4518863
loop_
_publ_author_name
'Li, Bin'
'Geoghegan, Blaise L.'
'Wölper, Christoph'
'Cutsail, George E.'
'Schulz, Stephan'
_publ_section_title
;
 Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes:
 An Experimental and Theoretical Study
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02201
_journal_year                    2021
_chemical_formula_sum            'C63 H49 B F20 N4 Zn'
_chemical_formula_weight         1318.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.269(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5231(13)
_cell_length_b                   35.876(4)
_cell_length_c                   15.4557(18)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.19
_cell_volume                     5758.8(12)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            145011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.370
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.778
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         22139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+4.6023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16928
_reflns_number_total             22139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02201_si_002.cif
_cod_data_source_block           lb_171m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518863
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.902
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'
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 0.65922(2) 0.10985(2) 0.28349(2) 0.01617(4) Uani 1 1 d . . . . .
N1 N 0.82989(13) 0.12876(4) 0.27607(9) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.64576(13) 0.06937(4) 0.19753(9) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.50647(14) 0.14702(4) 0.26913(9) 0.0180(3) Uani 1 1 d . . . . .
N4 N 0.59689(14) 0.10217(4) 0.40154(9) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.87958(15) 0.12106(4) 0.20372(10) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.82809(15) 0.09503(4) 0.14042(10) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.867881 0.094591 0.089446 0.020 Uiso 1 1 calc R U . . .
C3 C 0.72704(15) 0.06943(4) 0.13992(10) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.99901(17) 0.14144(5) 0.18684(12) 0.0237(3) Uani 1 1 d . . . . .
H4A H 1.026798 0.131376 0.133977 0.036 Uiso 1 1 calc R U . . .
H4B H 1.067874 0.138113 0.237045 0.036 Uiso 1 1 calc R U . . .
H4C H 0.979738 0.168052 0.178552 0.036 Uiso 1 1 calc R U . . .
C5 C 0.71341(18) 0.04083(5) 0.06690(12) 0.0228(3) Uani 1 1 d . . . . .
H5A H 0.649569 0.049492 0.017762 0.034 Uiso 1 1 calc R U . . .
H5B H 0.685224 0.017034 0.088537 0.034 Uiso 1 1 calc R U . . .
H5C H 0.796621 0.037456 0.047170 0.034 Uiso 1 1 calc R U . . .
C6 C 0.90926(15) 0.14891(4) 0.34573(10) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.90767(17) 0.18812(5) 0.34854(11) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.98768(19) 0.20601(5) 0.41699(12) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.989598 0.232474 0.419005 0.030 Uiso 1 1 calc R U . . .
C9 C 1.06431(18) 0.18585(5) 0.48201(12) 0.0239(3) Uani 1 1 d . . . . .
H9 H 1.117074 0.198468 0.528583 0.029 Uiso 1 1 calc R U . . .
C10 C 1.06372(17) 0.14724(5) 0.47888(11) 0.0215(3) Uani 1 1 d . . . . .
H10 H 1.116338 0.133585 0.523679 0.026 Uiso 1 1 calc R U . . .
C11 C 0.98714(16) 0.12804(5) 0.41102(11) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.8192(2) 0.21136(5) 0.28206(13) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.779650 0.194409 0.233756 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7103(2) 0.22772(6) 0.32511(16) 0.0374(5) Uani 1 1 d . . . . .
H13A H 0.649269 0.240853 0.280886 0.056 Uiso 1 1 calc R U . . .
H13B H 0.746335 0.245216 0.371307 0.056 Uiso 1 1 calc R U . . .
H13C H 0.665641 0.207554 0.350695 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8907(3) 0.24250(6) 0.24118(16) 0.0415(5) Uani 1 1 d . . . . .
H14A H 0.957342 0.231504 0.211598 0.062 Uiso 1 1 calc R U . . .
H14B H 0.930736 0.259462 0.287356 0.062 Uiso 1 1 calc R U . . .
H14C H 0.829455 0.256384 0.198542 0.062 Uiso 1 1 calc R U . . .
C15 C 0.99224(19) 0.08563(5) 0.40842(12) 0.0242(3) Uani 1 1 d . . . . .
H15 H 0.910484 0.076808 0.372086 0.029 Uiso 1 1 calc R U . . .
C16 C 1.1037(3) 0.07216(6) 0.36396(18) 0.0431(6) Uani 1 1 d . . . . .
H16A H 1.092757 0.081757 0.303846 0.065 Uiso 1 1 calc R U . . .
H16B H 1.104457 0.044853 0.362763 0.065 Uiso 1 1 calc R U . . .
H16C H 1.185276 0.081253 0.396786 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0008(2) 0.06780(6) 0.49886(15) 0.0352(5) Uani 1 1 d . . . . .
H17A H 0.986364 0.040895 0.492342 0.053 Uiso 1 1 calc R U . . .
H17B H 0.935227 0.078717 0.529544 0.053 Uiso 1 1 calc R U . . .
H17C H 1.086437 0.072357 0.532741 0.053 Uiso 1 1 calc R U . . .
C18 C 0.55350(15) 0.03907(4) 0.19307(11) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.43670(16) 0.04121(4) 0.13501(11) 0.0180(3) Uani 1 1 d . . . . .
C20 C 0.35578(17) 0.00993(5) 0.12732(12) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.275960 0.010813 0.088620 0.027 Uiso 1 1 calc R U . . .
C21 C 0.38989(18) -0.02226(5) 0.17503(13) 0.0250(4) Uani 1 1 d . . . . .
H21 H 0.336266 -0.043675 0.166288 0.030 Uiso 1 1 calc R U . . .
C22 C 0.50210(18) -0.02313(5) 0.23536(13) 0.0247(3) Uani 1 1 d . . . . .
H22 H 0.523266 -0.044875 0.269727 0.030 Uiso 1 1 calc R U . . .
C23 C 0.58486(16) 0.00759(5) 0.24644(11) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.39440(17) 0.07607(5) 0.08216(12) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.467021 0.094364 0.091568 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3610(2) 0.06827(6) -0.01669(13) 0.0319(4) Uani 1 1 d . . . . .
H25A H 0.339794 0.091754 -0.048111 0.048 Uiso 1 1 calc R U . . .
H25B H 0.286946 0.051399 -0.027726 0.048 Uiso 1 1 calc R U . . .
H25C H 0.435057 0.056694 -0.037266 0.048 Uiso 1 1 calc R U . . .
C26 C 0.27856(19) 0.09371(5) 0.11519(14) 0.0296(4) Uani 1 1 d . . . . .
H26A H 0.255065 0.116950 0.083252 0.044 Uiso 1 1 calc R U . . .
H26B H 0.300960 0.099054 0.177976 0.044 Uiso 1 1 calc R U . . .
H26C H 0.205567 0.076419 0.105452 0.044 Uiso 1 1 calc R U . . .
C27 C 0.70773(18) 0.00579(5) 0.31345(13) 0.0264(4) Uani 1 1 d . . . . .
H27 H 0.737046 0.031983 0.326720 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8145(2) -0.01427(9) 0.27647(19) 0.0489(6) Uani 1 1 d . . . . .
H28A H 0.788309 -0.040062 0.262263 0.073 Uiso 1 1 calc R U . . .
H28B H 0.893168 -0.014170 0.320068 0.073 Uiso 1 1 calc R U . . .
H28C H 0.830659 -0.001518 0.223244 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6875(2) -0.01217(6) 0.39958(15) 0.0370(5) Uani 1 1 d . . . . .
H29A H 0.610408 -0.001622 0.418293 0.056 Uiso 1 1 calc R U . . .
H29B H 0.762588 -0.007295 0.444510 0.056 Uiso 1 1 calc R U . . .
H29C H 0.676485 -0.039125 0.391310 0.056 Uiso 1 1 calc R U . . .
C30 C 0.46393(19) 0.16835(5) 0.19899(12) 0.0248(4) Uani 1 1 d . . . . .
H30 H 0.508363 0.167542 0.150173 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3577(2) 0.19148(5) 0.19514(14) 0.0294(4) Uani 1 1 d . . . . .
H31 H 0.328585 0.205857 0.144167 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2952(2) 0.19319(6) 0.26669(14) 0.0306(4) Uani 1 1 d . . . . .
H32 H 0.223400 0.209286 0.266308 0.037 Uiso 1 1 calc R U . . .
C33 C 0.33763(19) 0.17136(5) 0.33888(13) 0.0263(4) Uani 1 1 d . . . . .
H33 H 0.294914 0.172077 0.388524 0.032 Uiso 1 1 calc R U . . .
C34 C 0.44356(16) 0.14827(5) 0.33840(11) 0.0184(3) Uani 1 1 d . . . . .
C35 C 0.49485(16) 0.12340(5) 0.41271(10) 0.0180(3) Uani 1 1 d . . . . .
C36 C 0.44232(19) 0.12155(5) 0.48905(12) 0.0261(4) Uani 1 1 d . . . . .
H36 H 0.371060 0.136846 0.496207 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4941(2) 0.09732(6) 0.55482(12) 0.0292(4) Uani 1 1 d . . . . .
H37 H 0.459438 0.096063 0.607844 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5966(2) 0.07491(6) 0.54284(12) 0.0274(4) Uani 1 1 d . . . . .
H38 H 0.632023 0.057481 0.586411 0.033 Uiso 1 1 calc R U . . .
C39 C 0.64625(18) 0.07854(5) 0.46572(12) 0.0249(3) Uani 1 1 d . . . . .
H39 H 0.718257 0.063708 0.457744 0.030 Uiso 1 1 calc R U . . .
F12_1 F -0.34464(10) 0.13979(3) 0.74863(7) 0.0229(2) Uani 1 1 d . . . . .
F13_1 F -0.49535(11) 0.17949(4) 0.62654(8) 0.0333(3) Uani 1 1 d . . . . .
F14_1 F -0.39060(14) 0.23034(4) 0.52735(9) 0.0425(3) Uani 1 1 d . . . . .
F15_1 F -0.13261(13) 0.24287(3) 0.56012(8) 0.0325(3) Uani 1 1 d . . . . .
F16_1 F 0.01593(11) 0.20838(3) 0.68905(7) 0.0244(2) Uani 1 1 d . . . . .
F22_1 F -0.17351(11) 0.09752(3) 0.66361(7) 0.0266(2) Uani 1 1 d . . . . .
F23_1 F -0.15965(13) 0.02391(3) 0.67167(9) 0.0389(3) Uani 1 1 d . . . . .
F24_1 F -0.05525(13) -0.01143(3) 0.82365(10) 0.0403(3) Uani 1 1 d . . . . .
F25_1 F 0.03642(13) 0.03091(3) 0.96813(9) 0.0361(3) Uani 1 1 d . . . . .
F26_1 F 0.01494(11) 0.10453(3) 0.96262(7) 0.0245(2) Uani 1 1 d . . . . .
F32_1 F -0.05898(10) 0.22852(3) 0.86969(7) 0.0219(2) Uani 1 1 d . . . . .
F33_1 F -0.18083(12) 0.26273(3) 0.98601(8) 0.0293(2) Uani 1 1 d . . . . .
F34_1 F -0.34725(12) 0.22370(3) 1.07049(8) 0.0311(3) Uani 1 1 d . . . . .
F35_1 F -0.38359(11) 0.14943(3) 1.03722(7) 0.0283(2) Uani 1 1 d . . . . .
F36_1 F -0.26166(10) 0.11469(3) 0.92555(7) 0.0222(2) Uani 1 1 d . . . . .
F42_1 F 0.11254(10) 0.18223(3) 0.97511(6) 0.0223(2) Uani 1 1 d . . . . .
F43_1 F 0.36441(11) 0.18601(4) 0.98393(8) 0.0315(3) Uani 1 1 d . . . . .
F44_1 F 0.47964(11) 0.16275(4) 0.84933(9) 0.0411(3) Uani 1 1 d . . . . .
F45_1 F 0.33246(12) 0.13358(4) 0.70185(8) 0.0389(3) Uani 1 1 d . . . . .
F46_1 F 0.07904(10) 0.13134(3) 0.68901(7) 0.0252(2) Uani 1 1 d . . . . .
C11_1 C -0.15585(16) 0.17161(4) 0.72695(10) 0.0162(3) Uani 1 1 d . . . . .
C12_1 C -0.28787(17) 0.16579(5) 0.70480(11) 0.0187(3) Uani 1 1 d . . . . .
C13_1 C -0.36761(17) 0.18531(5) 0.64072(12) 0.0235(3) Uani 1 1 d . . . . .
C14_1 C -0.3151(2) 0.21128(5) 0.59059(12) 0.0270(4) Uani 1 1 d . . . . .
C15_1 C -0.18502(19) 0.21747(5) 0.60756(11) 0.0238(3) Uani 1 1 d . . . . .
C16_1 C -0.10933(17) 0.19851(5) 0.67506(11) 0.0186(3) Uani 1 1 d . . . . .
C21_1 C -0.08396(15) 0.10535(4) 0.81350(11) 0.0166(3) Uani 1 1 d . . . . .
C22_1 C -0.12408(17) 0.08261(5) 0.74212(12) 0.0201(3) Uani 1 1 d . . . . .
C23_1 C -0.11639(18) 0.04385(5) 0.74443(14) 0.0263(4) Uani 1 1 d . . . . .
C24_1 C -0.06393(18) 0.02596(5) 0.82048(15) 0.0275(4) Uani 1 1 d . . . . .
C25_1 C -0.01895(18) 0.04720(5) 0.89312(13) 0.0250(4) Uani 1 1 d . . . . .
C26_1 C -0.03041(16) 0.08565(5) 0.88820(11) 0.0192(3) Uani 1 1 d . . . . .
C31_1 C -0.14791(15) 0.16944(4) 0.89382(10) 0.0152(3) Uani 1 1 d . . . . .
C32_1 C -0.13586(15) 0.20750(4) 0.91193(10) 0.0167(3) Uani 1 1 d . . . . .
C33_1 C -0.19883(17) 0.22601(5) 0.97117(11) 0.0202(3) Uani 1 1 d . . . . .
C34_1 C -0.28239(17) 0.20637(5) 1.01421(11) 0.0219(3) Uani 1 1 d . . . . .
C35_1 C -0.29946(16) 0.16879(5) 0.99790(11) 0.0201(3) Uani 1 1 d . . . . .
C36_1 C -0.23372(15) 0.15126(4) 0.93871(10) 0.0168(3) Uani 1 1 d . . . . .
C41_1 C 0.07977(15) 0.15811(4) 0.82933(10) 0.0148(3) Uani 1 1 d . . . . .
C42_1 C 0.15991(16) 0.17100(4) 0.90343(10) 0.0167(3) Uani 1 1 d . . . . .
C43_1 C 0.29238(16) 0.17276(5) 0.91047(11) 0.0200(3) Uani 1 1 d . . . . .
C44_1 C 0.35191(17) 0.16078(5) 0.84244(13) 0.0242(3) Uani 1 1 d . . . . .
C45_1 C 0.27730(18) 0.14654(5) 0.76868(12) 0.0242(3) Uani 1 1 d . . . . .
C46_1 C 0.14578(16) 0.14568(5) 0.76365(10) 0.0184(3) Uani 1 1 d . . . . .
B1_1 B -0.07715(17) 0.15134(5) 0.81566(11) 0.0147(3) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N1 Zn1 N2 100.70(5) . . ?
N1 Zn1 N4 122.02(6) . . ?
N2 Zn1 N4 120.31(6) . . ?
N1 Zn1 N3 118.54(6) . . ?
N2 Zn1 N3 115.75(6) . . ?
N4 Zn1 N3 80.11(6) . . ?
C1 N1 C6 117.98(13) . . ?
C1 N1 Zn1 117.87(11) . . ?
C6 N1 Zn1 124.06(10) . . ?
C3 N2 C18 117.80(13) . . ?
C3 N2 Zn1 117.97(11) . . ?
C18 N2 Zn1 124.22(10) . . ?
C30 N3 C34 118.67(15) . . ?
C30 N3 Zn1 127.21(11) . . ?
C34 N3 Zn1 114.09(11) . . ?
C39 N4 C35 118.84(15) . . ?
C39 N4 Zn1 126.81(12) . . ?
C35 N4 Zn1 114.34(11) . . ?
N1 C1 C2 124.32(14) . . ?
N1 C1 C4 119.47(14) . . ?
C2 C1 C4 116.21(14) . . ?
C1 C2 C3 130.46(14) . . ?
N2 C3 C2 124.41(14) . . ?
N2 C3 C5 120.25(14) . . ?
C2 C3 C5 115.34(14) . . ?
C7 C6 C11 121.17(15) . . ?
C7 C6 N1 120.96(15) . . ?
C11 C6 N1 117.87(14) . . ?
C8 C7 C6 118.27(16) . . ?
C8 C7 C12 119.26(15) . . ?
C6 C7 C12 122.44(15) . . ?
C9 C8 C7 121.22(16) . . ?
C10 C9 C8 119.81(16) . . ?
C9 C10 C11 121.19(17) . . ?
C10 C11 C6 118.32(15) . . ?
C10 C11 C15 119.60(16) . . ?
C6 C11 C15 122.06(15) . . ?
C7 C12 C13 109.65(17) . . ?
C7 C12 C14 112.90(17) . . ?
C13 C12 C14 110.46(17) . . ?
C11 C15 C17 113.04(16) . . ?
C11 C15 C16 111.11(17) . . ?
C17 C15 C16 110.02(18) . . ?
C19 C18 C23 121.19(15) . . ?
C19 C18 N2 120.00(14) . . ?
C23 C18 N2 118.79(14) . . ?
C20 C19 C18 117.92(15) . . ?
C20 C19 C24 119.44(15) . . ?
C18 C19 C24 122.62(14) . . ?
C21 C20 C19 121.34(17) . . ?
C22 C21 C20 119.85(16) . . ?
C21 C22 C23 120.84(16) . . ?
C22 C23 C18 118.59(16) . . ?
C22 C23 C27 119.61(16) . . ?
C18 C23 C27 121.77(15) . . ?
C19 C24 C26 109.91(15) . . ?
C19 C24 C25 112.60(15) . . ?
C26 C24 C25 109.86(16) . . ?
C28 C27 C23 111.23(18) . . ?
C28 C27 C29 110.10(18) . . ?
C23 C27 C29 112.91(16) . . ?
N3 C30 C31 122.51(17) . . ?
C32 C31 C30 118.60(18) . . ?
C31 C32 C33 119.41(18) . . ?
C32 C33 C34 119.36(17) . . ?
N3 C34 C33 121.43(16) . . ?
N3 C34 C35 115.50(15) . . ?
C33 C34 C35 123.07(15) . . ?
N4 C35 C36 121.16(16) . . ?
N4 C35 C34 115.94(14) . . ?
C36 C35 C34 122.90(16) . . ?
C37 C36 C35 119.60(18) . . ?
C36 C37 C38 119.43(17) . . ?
C37 C38 C39 118.20(18) . . ?
N4 C39 C38 122.74(18) . . ?
C12_1 C11_1 C16_1 113.06(15) . . ?
C12_1 C11_1 B1_1 119.03(14) . . ?
C16_1 C11_1 B1_1 127.38(15) . . ?
F12_1 C12_1 C13_1 116.37(15) . . ?
F12_1 C12_1 C11_1 119.06(14) . . ?
C13_1 C12_1 C11_1 124.57(16) . . ?
F13_1 C13_1 C12_1 120.98(17) . . ?
F13_1 C13_1 C14_1 119.54(16) . . ?
C12_1 C13_1 C14_1 119.48(17) . . ?
F14_1 C14_1 C15_1 120.82(18) . . ?
F14_1 C14_1 C13_1 120.55(19) . . ?
C15_1 C14_1 C13_1 118.62(16) . . ?
F15_1 C15_1 C14_1 119.42(17) . . ?
F15_1 C15_1 C16_1 120.52(17) . . ?
C14_1 C15_1 C16_1 120.03(16) . . ?
F16_1 C16_1 C15_1 114.87(15) . . ?
F16_1 C16_1 C11_1 120.98(15) . . ?
C15_1 C16_1 C11_1 124.14(17) . . ?
C22_1 C21_1 C26_1 113.13(15) . . ?
C22_1 C21_1 B1_1 127.76(14) . . ?
C26_1 C21_1 B1_1 118.67(14) . . ?
F22_1 C22_1 C21_1 120.47(15) . . ?
F22_1 C22_1 C23_1 115.50(16) . . ?
C21_1 C22_1 C23_1 124.03(17) . . ?
F23_1 C23_1 C24_1 120.03(17) . . ?
F23_1 C23_1 C22_1 119.85(18) . . ?
C24_1 C23_1 C22_1 120.12(18) . . ?
F24_1 C24_1 C23_1 120.83(19) . . ?
F24_1 C24_1 C25_1 120.68(19) . . ?
C23_1 C24_1 C25_1 118.48(16) . . ?
F25_1 C25_1 C24_1 120.46(16) . . ?
F25_1 C25_1 C26_1 120.13(18) . . ?
C24_1 C25_1 C26_1 119.42(17) . . ?
F26_1 C26_1 C25_1 115.84(15) . . ?
F26_1 C26_1 C21_1 119.37(14) . . ?
C25_1 C26_1 C21_1 124.79(17) . . ?
C36_1 C31_1 C32_1 113.89(14) . . ?
C36_1 C31_1 B1_1 126.01(14) . . ?
C32_1 C31_1 B1_1 119.64(13) . . ?
F32_1 C32_1 C33_1 116.13(14) . . ?
F32_1 C32_1 C31_1 119.48(13) . . ?
C33_1 C32_1 C31_1 124.39(15) . . ?
F33_1 C33_1 C34_1 120.11(15) . . ?
F33_1 C33_1 C32_1 120.90(15) . . ?
C34_1 C33_1 C32_1 118.98(16) . . ?
F34_1 C34_1 C35_1 120.47(16) . . ?
F34_1 C34_1 C33_1 120.42(16) . . ?
C35_1 C34_1 C33_1 119.10(15) . . ?
F35_1 C35_1 C34_1 119.89(15) . . ?
F35_1 C35_1 C36_1 119.99(16) . . ?
C34_1 C35_1 C36_1 120.07(15) . . ?
F36_1 C36_1 C35_1 114.86(14) . . ?
F36_1 C36_1 C31_1 121.60(14) . . ?
C35_1 C36_1 C31_1 123.52(15) . . ?
C42_1 C41_1 C46_1 113.59(14) . . ?
C42_1 C41_1 B1_1 128.17(13) . . ?
C46_1 C41_1 B1_1 117.79(14) . . ?
F42_1 C42_1 C43_1 115.06(14) . . ?
F42_1 C42_1 C41_1 121.47(14) . . ?
C43_1 C42_1 C41_1 123.47(15) . . ?
F43_1 C43_1 C44_1 119.39(15) . . ?
F43_1 C43_1 C42_1 120.41(15) . . ?
C44_1 C43_1 C42_1 120.19(16) . . ?
F44_1 C44_1 C45_1 121.33(16) . . ?
F44_1 C44_1 C43_1 119.97(17) . . ?
C45_1 C44_1 C43_1 118.70(16) . . ?
F45_1 C45_1 C46_1 120.24(16) . . ?
F45_1 C45_1 C44_1 120.36(16) . . ?
C46_1 C45_1 C44_1 119.41(15) . . ?
F46_1 C46_1 C45_1 115.92(14) . . ?
F46_1 C46_1 C41_1 119.49(14) . . ?
C45_1 C46_1 C41_1 124.59(15) . . ?
C41_1 B1_1 C31_1 114.12(13) . . ?
C41_1 B1_1 C21_1 100.91(12) . . ?
C31_1 B1_1 C21_1 112.61(12) . . ?
C41_1 B1_1 C11_1 113.54(12) . . ?
C31_1 B1_1 C11_1 102.08(12) . . ?
C21_1 B1_1 C11_1 114.13(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9405(14) . ?
Zn1 N2 1.9578(13) . ?
Zn1 N4 2.0544(14) . ?
Zn1 N3 2.0728(14) . ?
N1 C1 1.337(2) . ?
N1 C6 1.446(2) . ?
N2 C3 1.330(2) . ?
N2 C18 1.452(2) . ?
N3 C30 1.343(2) . ?
N3 C34 1.347(2) . ?
N4 C39 1.344(2) . ?
N4 C35 1.350(2) . ?
C1 C2 1.397(2) . ?
C1 C4 1.513(2) . ?
C2 C3 1.404(2) . ?
C3 C5 1.515(2) . ?
C6 C7 1.408(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.520(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.397(2) . ?
C11 C15 1.523(2) . ?
C12 C13 1.531(3) . ?
C12 C14 1.538(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.530(3) . ?
C18 C19 1.402(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.402(2) . ?
C19 C24 1.521(2) . ?
C20 C21 1.386(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(3) . ?
C24 C26 1.532(3) . ?
C24 C25 1.537(3) . ?
C27 C28 1.521(3) . ?
C27 C29 1.524(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.390(2) . ?
C34 C35 1.485(2) . ?
C35 C36 1.383(2) . ?
C36 C37 1.381(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.383(3) . ?
F12_1 C12_1 1.3478(19) . ?
F13_1 C13_1 1.343(2) . ?
F14_1 C14_1 1.343(2) . ?
F15_1 C15_1 1.343(2) . ?
F16_1 C16_1 1.348(2) . ?
F22_1 C22_1 1.351(2) . ?
F23_1 C23_1 1.349(2) . ?
F24_1 C24_1 1.345(2) . ?
F25_1 C25_1 1.344(2) . ?
F26_1 C26_1 1.354(2) . ?
F32_1 C32_1 1.3490(18) . ?
F33_1 C33_1 1.345(2) . ?
F34_1 C34_1 1.3418(19) . ?
F35_1 C35_1 1.3449(19) . ?
F36_1 C36_1 1.3530(19) . ?
F42_1 C42_1 1.3477(18) . ?
F43_1 C43_1 1.346(2) . ?
F44_1 C44_1 1.333(2) . ?
F45_1 C45_1 1.3465(19) . ?
F46_1 C46_1 1.3519(19) . ?
C11_1 C12_1 1.392(2) . ?
C11_1 C16_1 1.393(2) . ?
C11_1 B1_1 1.652(2) . ?
C12_1 C13_1 1.381(2) . ?
C13_1 C14_1 1.382(3) . ?
C14_1 C15_1 1.370(3) . ?
C15_1 C16_1 1.385(2) . ?
C21_1 C22_1 1.382(2) . ?
C21_1 C26_1 1.393(2) . ?
C21_1 B1_1 1.651(2) . ?
C22_1 C23_1 1.393(2) . ?
C23_1 C24_1 1.375(3) . ?
C24_1 C25_1 1.376(3) . ?
C25_1 C26_1 1.386(2) . ?
C31_1 C36_1 1.387(2) . ?
C31_1 C32_1 1.396(2) . ?
C31_1 B1_1 1.651(2) . ?
C32_1 C33_1 1.384(2) . ?
C33_1 C34_1 1.379(2) . ?
C34_1 C35_1 1.378(3) . ?
C35_1 C36_1 1.384(2) . ?
C41_1 C42_1 1.388(2) . ?
C41_1 C46_1 1.393(2) . ?
C41_1 B1_1 1.649(2) . ?
C42_1 C43_1 1.382(2) . ?
C43_1 C44_1 1.376(2) . ?
C44_1 C45_1 1.374(3) . ?
C45_1 C46_1 1.374(2) . ?
