#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006382.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_7006382
loop_
_publ_author_name
'Murphy, Brian'
'Aljabri, Moza'
'Ahmed, Aaleya Mohamed'
'Murphy, Gillian'
'Hathaway, Brian J.'
'Light, Mark E.'
'Geilbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 Structural systematics of the [Cu(chelate)3][Y]2 series. An
 interesting crystallographic structural insight involving vibronic
 coupling and the Jahn-Teller effect (JTE). The syntheses and low
 temperature crystal structures of tris(2,2'bipyridyl)copper(II)
 tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               367
_journal_paper_doi               10.1039/b509070a
_journal_year                    2006
_chemical_formula_sum            'C78 H64 B2 N6 Zn'
_chemical_formula_weight         1172.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2250(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5170(3)
_cell_length_b                   14.7350(3)
_cell_length_c                   34.2050(10)
_cell_measurement_reflns_used    23936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.91
_cell_volume                     6243.8(3)
_computing_cell_refinement
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28440
_diffrn_reflns_theta_full        23.83
_diffrn_reflns_theta_max         23.83
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Bruker Nonius FR591 '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                4366
_reflns_number_total             9394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509070a.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006382
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80952(4) 0.29452(4) 0.620380(16) 0.0554(2) Uani 1 1 d . . .
N1 N 0.8670(3) 0.4251(3) 0.64399(12) 0.0633(11) Uani 1 1 d . . .
C1 C 0.9636(4) 0.4401(4) 0.66541(16) 0.0779(17) Uani 1 1 d U . .
H1 H 1.0163 0.3934 0.6671 0.093 Uiso 1 1 calc R . .
C2 C 0.9894(5) 0.5197(5) 0.68483(18) 0.0905(19) Uani 1 1 d U . .
H2 H 1.0590 0.5283 0.6996 0.109 Uiso 1 1 calc R . .
C3 C 0.9134(6) 0.5868(5) 0.68271(19) 0.100(2) Uani 1 1 d U . .
H3 H 0.9294 0.6427 0.6961 0.120 Uiso 1 1 calc R . .
C4 C 0.8137(5) 0.5726(4) 0.66106(19) 0.0932(18) Uani 1 1 d U . .
H4 H 0.7601 0.6186 0.6594 0.112 Uiso 1 1 calc R . .
C5 C 0.7918(4) 0.4913(4) 0.64171(15) 0.0621(14) Uani 1 1 d U . .
N2 N 0.6738(3) 0.3825(3) 0.60642(11) 0.0552(11) Uani 1 1 d . . .
C6 C 0.6862(4) 0.4693(4) 0.61797(15) 0.0599(13) Uani 1 1 d U . .
C7 C 0.6056(5) 0.5330(4) 0.60786(17) 0.0814(17) Uani 1 1 d U . .
H7 H 0.6154 0.5938 0.6168 0.098 Uiso 1 1 calc R . .
C8 C 0.5125(5) 0.5078(5) 0.58507(19) 0.0907(19) Uani 1 1 d U . .
H8 H 0.4566 0.5509 0.5780 0.109 Uiso 1 1 calc R . .
C9 C 0.4998(4) 0.4203(5) 0.57238(17) 0.0792(17) Uani 1 1 d U . .
H9 H 0.4358 0.4014 0.5561 0.095 Uiso 1 1 calc R . .
C10 C 0.5823(4) 0.3602(4) 0.58373(15) 0.0669(15) Uani 1 1 d U . .
H10 H 0.5734 0.2992 0.5749 0.080 Uiso 1 1 calc R . .
N3 N 0.7949(3) 0.2466(2) 0.67762(10) 0.0509(10) Uani 1 1 d . . .
C11 C 0.7088(3) 0.2584(3) 0.69687(15) 0.0571(13) Uani 1 1 d U . .
H11 H 0.6500 0.2935 0.6844 0.068 Uiso 1 1 calc R . .
C12 C 0.7016(4) 0.2229(4) 0.73301(17) 0.0642(14) Uani 1 1 d U . .
H12 H 0.6402 0.2343 0.7457 0.077 Uiso 1 1 calc R . .
C13 C 0.7837(5) 0.1711(4) 0.75052(16) 0.0845(18) Uani 1 1 d U . .
H13 H 0.7802 0.1443 0.7756 0.101 Uiso 1 1 calc R . .
C14 C 0.8728(4) 0.1573(4) 0.73169(18) 0.0826(17) Uani 1 1 d U . .
H14 H 0.9311 0.1210 0.7438 0.099 Uiso 1 1 calc R . .
C15 C 0.8770(3) 0.1959(3) 0.69571(15) 0.0536(13) Uani 1 1 d U . .
N4 N 0.9623(3) 0.2258(3) 0.63883(12) 0.0559(11) Uani 1 1 d . . .
C16 C 0.9704(3) 0.1841(3) 0.67376(15) 0.0509(12) Uani 1 1 d U . .
C17 C 1.0609(4) 0.1347(4) 0.68854(15) 0.0720(15) Uani 1 1 d U . .
H17 H 1.0648 0.1048 0.7133 0.086 Uiso 1 1 calc R . .
C18 C 1.1451(4) 0.1293(4) 0.66707(19) 0.0802(17) Uani 1 1 d U . .
H18 H 1.2081 0.0959 0.6770 0.096 Uiso 1 1 calc R . .
C19 C 1.1383(4) 0.1717(4) 0.63174(18) 0.0715(16) Uani 1 1 d U . .
H19 H 1.1963 0.1689 0.6166 0.086 Uiso 1 1 calc R . .
C20 C 1.0459(4) 0.2187(4) 0.61832(14) 0.0681(15) Uani 1 1 d U . .
H20 H 1.0406 0.2476 0.5933 0.082 Uiso 1 1 calc R . .
N5 N 0.7302(3) 0.1745(2) 0.59439(12) 0.0508(10) Uani 1 1 d . . .
C21 C 0.6701(4) 0.1177(4) 0.61250(15) 0.0590(14) Uani 1 1 d U . .
H21 H 0.6592 0.1304 0.6389 0.071 Uiso 1 1 calc R . .
C22 C 0.6238(4) 0.0416(4) 0.59424(19) 0.0750(16) Uani 1 1 d U . .
H22 H 0.5816 0.0021 0.6078 0.090 Uiso 1 1 calc R . .
C23 C 0.6389(5) 0.0235(4) 0.5565(2) 0.0871(18) Uani 1 1 d U . .
H23 H 0.6078 -0.0290 0.5433 0.105 Uiso 1 1 calc R . .
C24 C 0.7002(5) 0.0822(5) 0.53773(17) 0.0842(17) Uani 1 1 d U . .
H24 H 0.7113 0.0710 0.5113 0.101 Uiso 1 1 calc R . .
C25 C 0.7451(4) 0.1570(4) 0.55746(17) 0.0568(13) Uani 1 1 d U . .
N6 N 0.8447(3) 0.2965(3) 0.56076(11) 0.0575(11) Uani 1 1 d . . .
C26 C 0.8131(4) 0.2226(4) 0.53950(16) 0.0591(14) Uani 1 1 d U . .
C27 C 0.8421(4) 0.2097(4) 0.50216(17) 0.0796(16) Uani 1 1 d U . .
H27 H 0.8185 0.1573 0.4872 0.096 Uiso 1 1 calc R . .
C28 C 0.9048(5) 0.2730(6) 0.4872(2) 0.096(2) Uani 1 1 d U . .
H28 H 0.9262 0.2643 0.4619 0.115 Uiso 1 1 calc R . .
C29 C 0.9367(4) 0.3487(5) 0.5087(2) 0.0863(19) Uani 1 1 d U . .
H29 H 0.9794 0.3939 0.4986 0.104 Uiso 1 1 calc R . .
C30 C 0.9056(4) 0.3579(4) 0.54527(18) 0.0732(16) Uani 1 1 d U . .
H30 H 0.9283 0.4103 0.5604 0.088 Uiso 1 1 calc R . .
B1 B 1.2450(4) 0.2236(5) 0.47636(17) 0.0647(18) Uani 1 1 d . . .
C31 C 1.2417(2) 0.3207(3) 0.50110(12) 0.0638(14) Uani 1 1 d GU . .
C32 C 1.2708(3) 0.4003(3) 0.48346(9) 0.0833(17) Uani 1 1 d GU . .
H32 H 1.2934 0.3982 0.4581 0.100 Uiso 1 1 calc R . .
C33 C 1.2668(3) 0.4828(3) 0.50291(15) 0.0921(19) Uani 1 1 d GU . .
H33 H 1.2867 0.5371 0.4909 0.111 Uiso 1 1 calc R . .
C34 C 1.2338(3) 0.4857(3) 0.53999(15) 0.0853(18) Uani 1 1 d GU . .
H34 H 1.2311 0.5421 0.5533 0.102 Uiso 1 1 calc R . .
C35 C 1.2047(3) 0.4062(4) 0.55763(9) 0.0810(17) Uani 1 1 d GU . .
H35 H 1.1821 0.4083 0.5830 0.097 Uiso 1 1 calc R . .
C36 C 1.2087(2) 0.3237(3) 0.53818(12) 0.0648(14) Uani 1 1 d GU . .
H36 H 1.1888 0.2694 0.5502 0.078 Uiso 1 1 calc R . .
C37 C 1.2394(3) 0.1372(2) 0.50798(9) 0.0572(13) Uani 1 1 d GU . .
C38 C 1.1385(2) 0.1063(3) 0.51452(10) 0.0709(15) Uani 1 1 d GU . .
H38 H 1.0750 0.1316 0.5001 0.085 Uiso 1 1 calc R . .
C39 C 1.1307(3) 0.0383(3) 0.54213(12) 0.0785(16) Uani 1 1 d GU . .
H39 H 1.0618 0.0171 0.5466 0.094 Uiso 1 1 calc R . .
C40 C 1.2237(4) 0.0012(2) 0.56319(9) 0.0763(16) Uani 1 1 d GU . .
H40 H 1.2183 -0.0453 0.5821 0.092 Uiso 1 1 calc R . .
C41 C 1.3245(3) 0.0322(3) 0.55665(10) 0.0759(16) Uani 1 1 d GU . .
H41 H 1.3881 0.0068 0.5710 0.091 Uiso 1 1 calc R . .
C42 C 1.3324(2) 0.1002(3) 0.52904(11) 0.0638(14) Uani 1 1 d GU . .
H42 H 1.4013 0.1213 0.5246 0.077 Uiso 1 1 calc R . .
C43 C 1.3592(3) 0.2240(2) 0.45560(11) 0.0639(14) Uani 1 1 d GU . .
C44 C 1.4549(3) 0.2480(2) 0.47912(9) 0.0800(17) Uani 1 1 d GU . .
H44 H 1.4546 0.2636 0.5061 0.096 Uiso 1 1 calc R . .
C45 C 1.5511(3) 0.2491(3) 0.46325(15) 0.101(2) Uani 1 1 d GU . .
H45 H 1.6165 0.2655 0.4793 0.121 Uiso 1 1 calc R . .
C46 C 1.5516(3) 0.2263(3) 0.42385(16) 0.117(3) Uani 1 1 d GU . .
H46 H 1.6174 0.2271 0.4130 0.141 Uiso 1 1 calc R . .
C47 C 1.4559(4) 0.2023(3) 0.40032(10) 0.105(2) Uani 1 1 d GU . .
H47 H 1.4562 0.1867 0.3734 0.125 Uiso 1 1 calc R . .
C48 C 1.3597(3) 0.2011(2) 0.41619(11) 0.0775(16) Uani 1 1 d GU . .
H48 H 1.2943 0.1848 0.4001 0.093 Uiso 1 1 calc R . .
C49 C 1.1399(2) 0.2157(4) 0.43914(9) 0.0742(16) Uani 1 1 d GU . .
C50 C 1.0893(3) 0.2936(3) 0.42273(13) 0.093(2) Uani 1 1 d GU . .
H50 H 1.1128 0.3516 0.4325 0.112 Uiso 1 1 calc R . .
C51 C 1.0041(3) 0.2865(4) 0.39197(13) 0.117(3) Uani 1 1 d GU . .
H51 H 0.9695 0.3397 0.3808 0.140 Uiso 1 1 calc R . .
C52 C 0.9697(3) 0.2016(5) 0.37762(10) 0.124(3) Uani 1 1 d GU . .
H52 H 0.9115 0.1968 0.3566 0.149 Uiso 1 1 calc R . .
C53 C 1.0203(4) 0.1237(3) 0.39404(14) 0.118(2) Uani 1 1 d GU . .
H53 H 0.9967 0.0657 0.3842 0.142 Uiso 1 1 calc R . .
C54 C 1.1054(4) 0.1308(3) 0.42479(14) 0.0924(19) Uani 1 1 d GU . .
H54 H 1.1400 0.0775 0.4360 0.111 Uiso 1 1 calc R . .
B2 B 0.4007(4) 0.4053(4) 0.72359(16) 0.0549(15) Uani 1 1 d . . .
C55 C 0.3007(2) 0.3960(3) 0.75154(10) 0.0615(13) Uani 1 1 d GU . .
C56 C 0.2152(3) 0.3372(2) 0.73999(9) 0.0746(16) Uani 1 1 d GU . .
H56 H 0.2160 0.2993 0.7176 0.090 Uiso 1 1 calc R . .
C57 C 0.1286(3) 0.3337(3) 0.76125(13) 0.099(2) Uani 1 1 d GU . .
H57 H 0.0702 0.2935 0.7533 0.119 Uiso 1 1 calc R . .
C58 C 0.1275(3) 0.3892(3) 0.79407(12) 0.113(2) Uani 1 1 d GU . .
H58 H 0.0683 0.3868 0.8086 0.135 Uiso 1 1 calc R . .
C59 C 0.2130(4) 0.4480(3) 0.80563(10) 0.108(2) Uani 1 1 d GU . .
H59 H 0.2122 0.4859 0.8281 0.130 Uiso 1 1 calc R . .
C60 C 0.2996(3) 0.4515(2) 0.78437(12) 0.0842(17) Uani 1 1 d GU . .
H60 H 0.3580 0.4917 0.7923 0.101 Uiso 1 1 calc R . .
C61 C 0.3657(3) 0.4946(2) 0.69441(9) 0.0546(13) Uani 1 1 d GU . .
C62 C 0.2719(3) 0.4864(2) 0.66744(11) 0.0662(14) Uani 1 1 d GU . .
H62 H 0.2327 0.4310 0.6655 0.079 Uiso 1 1 calc R . .
C63 C 0.2357(2) 0.5592(3) 0.64329(9) 0.0733(15) Uani 1 1 d GU . .
H63 H 0.1717 0.5536 0.6249 0.088 Uiso 1 1 calc R . .
C64 C 0.2932(3) 0.6402(2) 0.64610(10) 0.0800(17) Uani 1 1 d GU . .
H64 H 0.2684 0.6900 0.6296 0.096 Uiso 1 1 calc R . .
C65 C 0.3869(3) 0.6485(2) 0.67307(12) 0.0758(16) Uani 1 1 d GU . .
H65 H 0.4262 0.7038 0.6750 0.091 Uiso 1 1 calc R . .
C66 C 0.4231(2) 0.5756(3) 0.69723(9) 0.0627(14) Uani 1 1 d GU . .
H66 H 0.4872 0.5813 0.7157 0.075 Uiso 1 1 calc R . .
C67 C 0.5235(2) 0.4162(2) 0.75048(12) 0.0609(14) Uani 1 1 d GU . .
C68 C 0.6079(4) 0.4455(2) 0.73130(9) 0.0698(15) Uani 1 1 d GU . .
H68 H 0.5943 0.4628 0.7043 0.084 Uiso 1 1 calc R . .
C69 C 0.7122(3) 0.4495(2) 0.75163(15) 0.0931(19) Uani 1 1 d GU . .
H69 H 0.7699 0.4696 0.7385 0.112 Uiso 1 1 calc R . .
C70 C 0.7321(3) 0.4242(3) 0.79115(15) 0.105(2) Uani 1 1 d GU . .
H70 H 0.8034 0.4269 0.8050 0.126 Uiso 1 1 calc R . .
C71 C 0.6477(4) 0.3948(2) 0.81033(10) 0.097(2) Uani 1 1 d GU . .
H71 H 0.6613 0.3775 0.8373 0.117 Uiso 1 1 calc R . .
C72 C 0.5434(3) 0.3908(2) 0.79000(12) 0.0771(16) Uani 1 1 d GU . .
H72 H 0.4857 0.3708 0.8031 0.093 Uiso 1 1 calc R . .
C73 C 0.4092(2) 0.30946(19) 0.69757(11) 0.0497(12) Uani 1 1 d GU . .
C74 C 0.4195(2) 0.2280(3) 0.71829(8) 0.0569(13) Uani 1 1 d GU . .
H74 H 0.4197 0.2278 0.7461 0.068 Uiso 1 1 calc R . .
C75 C 0.4294(2) 0.14695(19) 0.69837(12) 0.0629(14) Uani 1 1 d GU . .
H75 H 0.4364 0.0913 0.7125 0.075 Uiso 1 1 calc R . .
C76 C 0.4291(2) 0.1473(2) 0.65772(13) 0.0642(14) Uani 1 1 d GU . .
H76 H 0.4359 0.0918 0.6441 0.077 Uiso 1 1 calc R . .
C77 C 0.4189(2) 0.2287(3) 0.63699(8) 0.0660(15) Uani 1 1 d GU . .
H77 H 0.4187 0.2289 0.6092 0.079 Uiso 1 1 calc R . .
C78 C 0.4089(2) 0.3098(2) 0.65691(11) 0.0543(13) Uani 1 1 d GU . .
H78 H 0.4019 0.3654 0.6427 0.065 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'
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
N3 Zn1 N2 103.80(14) . . ?
N3 Zn1 N6 160.19(16) . . ?
N2 Zn1 N6 92.53(13) . . ?
N3 Zn1 N5 90.69(15) . . ?
N2 Zn1 N5 95.80(15) . . ?
N6 Zn1 N5 76.37(18) . . ?
N3 Zn1 N1 91.12(14) . . ?
N2 Zn1 N1 75.86(17) . . ?
N6 Zn1 N1 103.86(18) . . ?
N5 Zn1 N1 171.66(15) . . ?
N3 Zn1 N4 76.38(15) . . ?
N2 Zn1 N4 170.10(16) . . ?
N6 Zn1 N4 89.46(14) . . ?
N5 Zn1 N4 94.09(13) . . ?
N1 Zn1 N4 94.25(16) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Zn1 125.1(4) . . ?
C5 N1 Zn1 115.3(3) . . ?
N1 C1 C2 122.8(5) . . ?
C1 C2 C3 118.8(6) . . ?
C2 C3 C4 119.4(6) . . ?
C3 C4 C5 119.7(6) . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 123.6(6) . . ?
C10 N2 C6 117.4(4) . . ?
C10 N2 Zn1 124.9(4) . . ?
C6 N2 Zn1 117.3(3) . . ?
N2 C6 C7 121.5(5) . . ?
N2 C6 C5 115.2(5) . . ?
C7 C6 C5 123.3(6) . . ?
C8 C7 C6 119.6(6) . . ?
C7 C8 C9 119.5(5) . . ?
C8 C9 C10 118.1(5) . . ?
N2 C10 C9 123.8(5) . . ?
C15 N3 C11 117.1(4) . . ?
C15 N3 Zn1 116.7(3) . . ?
C11 N3 Zn1 126.1(3) . . ?
N3 C11 C12 123.7(4) . . ?
C13 C12 C11 118.5(5) . . ?
C12 C13 C14 119.4(5) . . ?
C15 C14 C13 119.9(5) . . ?
N3 C15 C14 121.4(4) . . ?
N3 C15 C16 115.8(4) . . ?
C14 C15 C16 122.8(5) . . ?
C16 N4 C20 117.8(4) . . ?
C16 N4 Zn1 115.2(3) . . ?
C20 N4 Zn1 127.0(3) . . ?
N4 C16 C17 121.6(4) . . ?
N4 C16 C15 115.7(4) . . ?
C17 C16 C15 122.7(5) . . ?
C18 C17 C16 119.2(5) . . ?
C19 C18 C17 119.9(5) . . ?
C18 C19 C20 118.3(5) . . ?
N4 C20 C19 123.2(5) . . ?
C25 N5 C21 119.0(4) . . ?
C25 N5 Zn1 115.6(4) . . ?
C21 N5 Zn1 125.4(4) . . ?
N5 C21 C22 122.1(5) . . ?
C23 C22 C21 119.1(5) . . ?
C22 C23 C24 118.9(6) . . ?
C25 C24 C23 119.5(5) . . ?
N5 C25 C24 121.4(5) . . ?
N5 C25 C26 115.8(5) . . ?
C24 C25 C26 122.8(6) . . ?
C26 N6 C30 118.4(5) . . ?
C26 N6 Zn1 114.9(3) . . ?
C30 N6 Zn1 126.2(4) . . ?
N6 C26 C27 121.0(5) . . ?
N6 C26 C25 116.7(5) . . ?
C27 C26 C25 122.3(6) . . ?
C28 C27 C26 119.4(6) . . ?
C29 C28 C27 119.7(6) . . ?
C28 C29 C30 118.3(6) . . ?
N6 C30 C29 123.1(6) . . ?
C31 B1 C37 108.5(4) . . ?
C31 B1 C43 107.1(4) . . ?
C37 B1 C43 113.0(4) . . ?
C31 B1 C49 111.5(4) . . ?
C37 B1 C49 109.4(4) . . ?
C43 B1 C49 107.3(4) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B1 118.5(4) . . ?
C36 C31 B1 121.5(4) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 118.4(3) . . ?
C42 C37 B1 121.5(3) . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 118.0(3) . . ?
C48 C43 B1 122.0(3) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B1 120.4(4) . . ?
C54 C49 B1 119.6(4) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C61 B2 C73 112.1(3) . . ?
C61 B2 C67 113.1(4) . . ?
C73 B2 C67 104.3(3) . . ?
C61 B2 C55 104.4(3) . . ?
C73 B2 C55 109.9(4) . . ?
C67 B2 C55 113.1(4) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 B2 119.5(3) . . ?
C60 C55 B2 120.3(3) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B2 116.9(3) . . ?
C66 C61 B2 123.1(3) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 B2 117.9(3) . . ?
C72 C67 B2 121.9(3) . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 B2 117.6(3) . . ?
C78 C73 B2 122.4(3) . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?
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 N3 2.114(4) . ?
Zn1 N2 2.136(4) . ?
Zn1 N6 2.147(4) . ?
Zn1 N5 2.157(4) . ?
Zn1 N1 2.169(4) . ?
Zn1 N4 2.176(3) . ?
N1 C1 1.340(6) . ?
N1 C5 1.350(6) . ?
C1 C2 1.363(7) . ?
C2 C3 1.367(8) . ?
C3 C4 1.373(7) . ?
C4 C5 1.377(7) . ?
C5 C6 1.484(7) . ?
N2 C10 1.329(5) . ?
N2 C6 1.342(6) . ?
C6 C7 1.384(6) . ?
C7 C8 1.358(7) . ?
C8 C9 1.363(7) . ?
C9 C10 1.373(6) . ?
N3 C15 1.347(5) . ?
N3 C11 1.352(5) . ?
C11 C12 1.357(6) . ?
C12 C13 1.350(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.364(6) . ?
C15 C16 1.488(6) . ?
N4 C16 1.334(5) . ?
N4 C20 1.345(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.370(6) . ?
C18 C19 1.352(6) . ?
C19 C20 1.371(6) . ?
N5 C25 1.328(5) . ?
N5 C21 1.335(5) . ?
C21 C22 1.371(6) . ?
C22 C23 1.358(7) . ?
C23 C24 1.375(7) . ?
C24 C25 1.370(7) . ?
C25 C26 1.478(7) . ?
N6 C26 1.338(6) . ?
N6 C30 1.340(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.365(8) . ?
C28 C29 1.365(8) . ?
C29 C30 1.368(7) . ?
B1 C31 1.667(7) . ?
B1 C37 1.678(7) . ?
B1 C43 1.685(6) . ?
B1 C49 1.698(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
B2 C61 1.672(6) . ?
B2 C73 1.681(6) . ?
B2 C67 1.682(6) . ?
B2 C55 1.686(6) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
