#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311002.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_4311002
loop_
_publ_author_name
'Faith E. Jacobsen'
'Seth M. Cohen'
_publ_section_title
;
 Using Model Complexes To Augment and Advance Metalloproteinase Inhibitor
 Design
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3038
_journal_page_last               3047
_journal_paper_doi               10.1021/ic035388o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38.25 H36 B N6 O3 Zn'
_chemical_formula_weight         703.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                90.5500(10)
_cell_angle_beta                 103.8220(10)
_cell_angle_gamma                95.0850(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3476(8)
_cell_length_b                   17.3815(13)
_cell_length_c                   17.7829(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3390.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29563
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8187
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.314
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1221P)²+1.2578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                11859
_reflns_number_total             15175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035388osi20031202_080157_3.cif
_cod_data_source_block
'[Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(salicylic_acid)]'
_cod_database_code               4311002
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C47 C 0.9093(4) 0.4632(3) 0.6492(3) 0.0367(11) Uani 1 1 d . . .
C46 C 0.9866(5) 0.4175(3) 0.6223(3) 0.0429(12) Uani 1 1 d . . .
C45 C 0.9735(4) 0.3375(3) 0.6266(3) 0.0351(10) Uani 1 1 d . . .
C43 C 0.7987(4) 0.3479(2) 0.6801(2) 0.0258(9) Uani 1 1 d . . .
C42 C 0.8148(4) 0.4277(2) 0.6786(2) 0.0244(8) Uani 1 1 d . . .
C39 C 0.6298(4) 0.5737(3) 0.7272(3) 0.0317(10) Uani 1 1 d . . .
C38 C 0.5733(6) 0.6489(3) 0.7276(3) 0.0485(14) Uani 1 1 d . . .
B1 B 0.5353(4) 0.8165(3) 0.5014(2) 0.0210(9) Uani 1 1 d . . .
B2 B 0.5292(5) 0.5077(3) 0.8327(3) 0.0276(10) Uani 1 1 d . . .
C1 C 0.4508(4) 0.9210(3) 0.3593(3) 0.0320(10) Uani 1 1 d . . .
C2 C 0.5611(4) 0.9403(2) 0.4235(2) 0.0228(8) Uani 1 1 d . . .
C3 C 0.6503(4) 1.0021(2) 0.4312(2) 0.0235(8) Uani 1 1 d . . .
C4 C 0.7332(3) 0.9925(2) 0.5018(2) 0.0200(8) Uani 1 1 d . . .
C5 C 0.8465(3) 1.0428(2) 0.5339(2) 0.0206(8) Uani 1 1 d . . .
C6 C 0.8926(4) 1.0584(2) 0.6129(2) 0.0236(8) Uani 1 1 d . . .
C7 C 0.9999(4) 1.1056(3) 0.6392(2) 0.0277(9) Uani 1 1 d . . .
C8 C 1.0608(4) 1.1389(2) 0.5858(2) 0.0277(9) Uani 1 1 d . . .
C9 C 1.0148(4) 1.1233(2) 0.5074(2) 0.0250(8) Uani 1 1 d . . .
C10 C 0.9090(4) 1.0755(2) 0.4810(2) 0.0224(8) Uani 1 1 d . . .
C11 C 0.2741(4) 0.7695(3) 0.5234(2) 0.0269(9) Uani 1 1 d . . .
C12 C 0.3802(3) 0.7973(2) 0.5890(2) 0.0199(8) Uani 1 1 d . . .
C13 C 0.3842(3) 0.8092(2) 0.6666(2) 0.0208(8) Uani 1 1 d . . .
C14 C 0.5050(3) 0.8399(2) 0.7003(2) 0.0186(7) Uani 1 1 d . . .
C15 C 0.5564(3) 0.8632(2) 0.7819(2) 0.0193(8) Uani 1 1 d . . .
C16 C 0.6423(4) 0.9267(2) 0.8037(2) 0.0229(8) Uani 1 1 d . . .
C17 C 0.6875(4) 0.9485(3) 0.8820(2) 0.0279(9) Uani 1 1 d . . .
C18 C 0.6467(4) 0.9070(3) 0.9388(2) 0.0287(9) Uani 1 1 d . . .
C19 C 0.5607(4) 0.8443(3) 0.9175(2) 0.0308(10) Uani 1 1 d . . .
C20 C 0.5145(4) 0.8220(2) 0.8396(2) 0.0256(9) Uani 1 1 d . . .
C21 C 0.5584(5) 0.6878(3) 0.3816(3) 0.0370(11) Uani 1 1 d . . .
C22 C 0.6509(4) 0.7067(2) 0.4567(2) 0.0272(9) Uani 1 1 d . . .
C23 C 0.7592(4) 0.6760(3) 0.4867(3) 0.0295(9) Uani 1 1 d . . .
C24 C 0.8081(4) 0.7130(2) 0.5589(2) 0.0228(8) Uani 1 1 d . . .
C25 C 0.9211(4) 0.6986(2) 0.6159(3) 0.0255(9) Uani 1 1 d . . .
C26 C 0.9349(4) 0.7132(2) 0.6956(3) 0.0298(9) Uani 1 1 d . . .
C27 C 1.0427(4) 0.7006(3) 0.7475(3) 0.0357(11) Uani 1 1 d . . .
C28 C 1.1370(4) 0.6722(3) 0.7225(3) 0.0404(12) Uani 1 1 d . . .
C29 C 1.1235(5) 0.6554(3) 0.6452(4) 0.0491(14) Uani 1 1 d . . .
C30 C 1.0154(4) 0.6695(3) 0.5906(3) 0.0370(11) Uani 1 1 d . . .
C31 C 0.9660(4) 0.8929(2) 0.7363(2) 0.0219(8) Uani 1 1 d . . .
C32 C 1.0441(3) 0.8957(2) 0.8165(2) 0.0195(8) Uani 1 1 d . . .
C33 C 0.9916(4) 0.8971(2) 0.8806(2) 0.0234(8) Uani 1 1 d . . .
C34 C 1.0627(4) 0.9001(2) 0.9553(2) 0.0278(9) Uani 1 1 d . . .
C35 C 1.1870(4) 0.9004(3) 0.9670(3) 0.0323(10) Uani 1 1 d . . .
C36 C 1.2427(4) 0.8979(3) 0.9043(3) 0.0296(9) Uani 1 1 d . . .
C37 C 1.1707(4) 0.8959(2) 0.8299(2) 0.0240(8) Uani 1 1 d . . .
C40 C 0.7083(4) 0.5517(2) 0.6840(3) 0.0303(9) Uani 1 1 d . . .
C41 C 0.7331(4) 0.4770(2) 0.7062(2) 0.0239(8) Uani 1 1 d . . .
C44 C 0.8790(4) 0.3028(3) 0.6550(2) 0.0304(9) Uani 1 1 d . . .
C48 C 0.2439(5) 0.4884(3) 0.7733(3) 0.0418(12) Uani 1 1 d . . .
C49 C 0.3211(4) 0.4216(3) 0.7903(2) 0.0294(9) Uani 1 1 d . . .
C50 C 0.2861(4) 0.3434(3) 0.7839(2) 0.0276(9) Uani 1 1 d . . .
C51 C 0.3942(4) 0.3077(2) 0.8075(2) 0.0225(8) Uani 1 1 d . . .
C52 C 0.4065(3) 0.2242(2) 0.8132(2) 0.0203(8) Uani 1 1 d . . .
C53 C 0.4913(4) 0.1940(2) 0.8731(2) 0.0251(8) Uani 1 1 d . . .
C54 C 0.4948(4) 0.1141(3) 0.8789(3) 0.0307(9) Uani 1 1 d . . .
C55 C 0.4148(4) 0.0635(3) 0.8244(3) 0.0316(10) Uani 1 1 d . . .
C56 C 0.3303(4) 0.0937(3) 0.7651(3) 0.0322(10) Uani 1 1 d . . .
C57 C 0.3258(4) 0.1737(3) 0.7586(3) 0.0302(9) Uani 1 1 d . . .
C58 C 0.5621(6) 0.6273(3) 0.9731(3) 0.0470(14) Uani 1 1 d . . .
C59 C 0.6378(5) 0.5590(2) 0.9739(3) 0.0341(11) Uani 1 1 d . . .
C60 C 0.7340(5) 0.5384(3) 1.0304(3) 0.0344(10) Uani 1 1 d . . .
C61 C 0.7678(4) 0.4699(2) 1.0025(2) 0.0280(9) Uani 1 1 d . . .
C62 C 0.8691(4) 0.4255(2) 1.0387(2) 0.0282(9) Uani 1 1 d . . .
C63 C 0.8615(5) 0.3452(3) 1.0261(2) 0.0345(10) Uani 1 1 d . . .
C64 C 0.9636(5) 0.3051(3) 1.0537(3) 0.0464(13) Uani 1 1 d . . .
C65 C 1.0727(5) 0.3439(4) 1.0954(3) 0.0496(14) Uani 1 1 d . . .
C66 C 1.0787(5) 0.4219(3) 1.1114(3) 0.0449(13) Uani 1 1 d . . .
C67 C 0.9761(5) 0.4635(3) 1.0828(3) 0.0360(11) Uani 1 1 d . . .
C68 C 0.8515(4) 0.2878(2) 0.8517(2) 0.0229(8) Uani 1 1 d . . .
C69 C 0.9276(4) 0.2229(2) 0.8550(2) 0.0210(8) Uani 1 1 d . A .
C70 C 0.8754(4) 0.1473(2) 0.8314(2) 0.0216(8) Uani 1 1 d . . .
C71 C 0.9476(4) 0.0867(2) 0.8340(2) 0.0285(9) Uani 1 1 d . A .
C72 C 1.0746(4) 0.1009(3) 0.8617(2) 0.0311(10) Uani 1 1 d . . .
C73 C 1.1277(4) 0.1753(3) 0.8853(3) 0.0351(10) Uani 1 1 d . A .
C74 C 1.0542(4) 0.2359(3) 0.8809(3) 0.0286(9) Uani 1 1 d . . .
N1 N 0.5911(3) 0.89686(19) 0.48711(18) 0.0207(7) Uani 1 1 d . . .
N2 N 0.6967(3) 0.92979(19) 0.53601(18) 0.0198(7) Uani 1 1 d . . .
N3 N 0.4918(3) 0.81858(18) 0.57758(18) 0.0192(6) Uani 1 1 d . . .
N4 N 0.5693(3) 0.84580(18) 0.64590(18) 0.0191(6) Uani 1 1 d . . .
N5 N 0.6357(3) 0.75990(19) 0.50934(18) 0.0211(7) Uani 1 1 d . . .
N6 N 0.7340(3) 0.76449(19) 0.57228(19) 0.0213(7) Uani 1 1 d . . .
N7 N 0.6073(3) 0.51401(19) 0.7719(2) 0.0257(7) Uani 1 1 d . . .
N8 N 0.6725(3) 0.45418(18) 0.75954(19) 0.0223(7) Uani 1 1 d . . .
N9 N 0.4439(3) 0.4316(2) 0.8155(2) 0.0252(7) Uani 1 1 d . . .
N10 N 0.4901(3) 0.36151(19) 0.82626(19) 0.0222(7) Uani 1 1 d . . .
N11 N 0.6147(3) 0.50626(19) 0.9138(2) 0.0290(8) Uani 1 1 d . . .
N12 N 0.6952(3) 0.45109(19) 0.9323(2) 0.0258(7) Uani 1 1 d . . .
O1 O 0.8511(2) 0.89097(16) 0.73006(16) 0.0239(6) Uani 1 1 d . . .
O2 O 1.0120(3) 0.89142(17) 0.67958(16) 0.0278(6) Uani 1 1 d . . .
O3 O 1.2252(3) 0.89409(18) 0.76967(18) 0.0332(7) Uani 1 1 d . . .
O4 O 0.8964(3) 0.35638(16) 0.86160(17) 0.0297(7) Uani 1 1 d . . .
O5 O 0.7346(2) 0.27158(16) 0.83861(16) 0.0240(6) Uani 1 1 d . . .
O6A O 1.1095(8) 0.3004(5) 0.9020(5) 0.029(3) Uani 0.333(8) 1 d P A 1
H6AA H 1.0596 0.3341 0.8953 0.044 Uiso 0.333(8) 1 calc PR A 1
O6B O 0.7575(4) 0.1289(2) 0.8059(3) 0.0265(12) Uani 0.667(8) 1 d P A 2
Zn1 Zn 0.74324(4) 0.86675(2) 0.63213(2) 0.01796(13) Uani 1 1 d . . .
Zn2 Zn 0.67883(4) 0.37425(2) 0.84324(2) 0.01975(14) Uani 1 1 d . . .
H1 H 0.459(3) 0.800(2) 0.456(2) 0.007(9) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C46 C47 C42 119.4(5) . . ?
C47 C46 C45 121.0(4) . . ?
C44 C45 C46 119.2(4) . . ?
C42 C43 C44 120.3(4) . . ?
C43 C42 C47 119.7(4) . . ?
C43 C42 C41 121.6(4) . . ?
C47 C42 C41 118.7(4) . . ?
N7 C39 C40 108.3(4) . . ?
N7 C39 C38 122.7(4) . . ?
C40 C39 C38 129.0(4) . . ?
N1 B1 N5 107.9(3) . . ?
N1 B1 N3 109.7(3) . . ?
N5 B1 N3 109.3(3) . . ?
N11 B2 N9 109.9(3) . . ?
N11 B2 N7 108.8(4) . . ?
N9 B2 N7 108.3(3) . . ?
N1 C2 C3 107.7(3) . . ?
N1 C2 C1 123.3(4) . . ?
C3 C2 C1 129.1(4) . . ?
C2 C3 C4 105.6(3) . . ?
N2 C4 C3 110.1(3) . . ?
N2 C4 C5 124.3(3) . . ?
C3 C4 C5 125.6(4) . . ?
C6 C5 C10 119.6(4) . . ?
C6 C5 C4 123.1(3) . . ?
C10 C5 C4 117.3(3) . . ?
C5 C6 C7 120.2(4) . . ?
C6 C7 C8 119.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C5 119.9(4) . . ?
N3 C12 C13 108.4(3) . . ?
N3 C12 C11 122.0(3) . . ?
C13 C12 C11 129.5(4) . . ?
C12 C13 C14 105.0(3) . . ?
N4 C14 C13 109.9(3) . . ?
N4 C14 C15 123.4(3) . . ?
C13 C14 C15 126.7(3) . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 C14 121.8(3) . . ?
C20 C15 C14 119.1(3) . . ?
C15 C16 C17 120.4(4) . . ?
C18 C17 C16 120.3(4) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C18 120.9(4) . . ?
C19 C20 C15 119.8(4) . . ?
N5 C22 C23 107.7(4) . . ?
N5 C22 C21 122.5(4) . . ?
C23 C22 C21 129.8(4) . . ?
C22 C23 C24 106.2(4) . . ?
N6 C24 C23 109.8(4) . . ?
N6 C24 C25 122.5(4) . . ?
C23 C24 C25 127.7(4) . . ?
C30 C25 C26 119.2(4) . . ?
C30 C25 C24 119.5(4) . . ?
C26 C25 C24 121.3(4) . . ?
C27 C26 C25 120.0(4) . . ?
C28 C27 C26 120.8(5) . . ?
C29 C28 C27 119.8(5) . . ?
C28 C29 C30 120.5(5) . . ?
C25 C30 C29 119.5(5) . . ?
O2 C31 O1 123.1(4) . . ?
O2 C31 C32 120.6(4) . . ?
O1 C31 C32 116.2(3) . . ?
C37 C32 C33 118.6(4) . . ?
C37 C32 C31 120.9(3) . . ?
C33 C32 C31 120.5(3) . . ?
C34 C33 C32 121.2(4) . . ?
C35 C34 C33 119.1(4) . . ?
C34 C35 C36 121.4(4) . . ?
C37 C36 C35 119.0(4) . . ?
O3 C37 C36 118.6(4) . . ?
O3 C37 C32 120.6(4) . . ?
C36 C37 C32 120.8(4) . . ?
C39 C40 C41 105.5(4) . . ?
N8 C41 C40 110.1(4) . . ?
N8 C41 C42 122.5(4) . . ?
C40 C41 C42 127.4(4) . . ?
C45 C44 C43 120.3(4) . . ?
N9 C49 C50 108.1(4) . . ?
N9 C49 C48 122.5(4) . . ?
C50 C49 C48 129.4(4) . . ?
C49 C50 C51 105.4(4) . . ?
N10 C51 C50 110.0(4) . . ?
N10 C51 C52 123.0(4) . . ?
C50 C51 C52 127.1(4) . . ?
C57 C52 C53 119.4(4) . . ?
C57 C52 C51 118.4(4) . . ?
C53 C52 C51 122.1(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 120.6(4) . . ?
C56 C55 C54 119.1(4) . . ?
C55 C56 C57 120.9(4) . . ?
C52 C57 C56 119.8(4) . . ?
N11 C59 C60 108.9(4) . . ?
N11 C59 C58 121.9(5) . . ?
C60 C59 C58 129.2(4) . . ?
C59 C60 C61 105.7(4) . . ?
N12 C61 C60 109.2(4) . . ?
N12 C61 C62 122.6(4) . . ?
C60 C61 C62 128.1(4) . . ?
C67 C62 C63 119.4(5) . . ?
C67 C62 C61 119.7(4) . . ?
C63 C62 C61 120.8(4) . . ?
C64 C63 C62 120.0(4) . . ?
C63 C64 C65 120.5(5) . . ?
C66 C65 C64 119.7(6) . . ?
C65 C66 C67 120.3(5) . . ?
C62 C67 C66 119.9(5) . . ?
O4 C68 O5 120.2(4) . . ?
O4 C68 C69 122.0(4) . . ?
O5 C68 C69 117.7(3) . . ?
C74 C69 C70 118.7(4) . . ?
C74 C69 C68 120.0(4) . . ?
C70 C69 C68 121.3(4) . . ?
O6B C70 C71 115.5(4) . . ?
O6B C70 C69 123.6(4) . . ?
C71 C70 C69 121.0(4) . . ?
C70 C71 C72 119.3(4) . . ?
C73 C72 C71 120.4(4) . . ?
C74 C73 C72 119.7(4) . . ?
O6A C74 C73 115.2(6) . . ?
O6A C74 C69 123.9(6) . . ?
C73 C74 C69 120.9(4) . . ?
C2 N1 N2 109.6(3) . . ?
C2 N1 B1 128.6(3) . . ?
N2 N1 B1 121.1(3) . . ?
C4 N2 N1 107.0(3) . . ?
C4 N2 Zn1 142.4(3) . . ?
N1 N2 Zn1 110.6(2) . . ?
C12 N3 N4 110.0(3) . . ?
C12 N3 B1 128.9(3) . . ?
N4 N3 B1 121.2(3) . . ?
C14 N4 N3 106.7(3) . . ?
C14 N4 Zn1 142.3(3) . . ?
N3 N4 Zn1 110.3(2) . . ?
C22 N5 N6 109.5(3) . . ?
C22 N5 B1 128.8(3) . . ?
N6 N5 B1 121.3(3) . . ?
C24 N6 N5 106.8(3) . . ?
C24 N6 Zn1 139.3(3) . . ?
N5 N6 Zn1 109.6(2) . . ?
C39 N7 N8 109.2(3) . . ?
C39 N7 B2 130.3(4) . . ?
N8 N7 B2 120.4(3) . . ?
C41 N8 N7 106.9(3) . . ?
C41 N8 Zn2 139.4(3) . . ?
N7 N8 Zn2 111.4(2) . . ?
C49 N9 N10 110.0(3) . . ?
C49 N9 B2 129.2(4) . . ?
N10 N9 B2 120.8(3) . . ?
C51 N10 N9 106.5(3) . . ?
C51 N10 Zn2 141.3(3) . . ?
N9 N10 Zn2 110.6(2) . . ?
C59 N11 N12 108.3(4) . . ?
C59 N11 B2 129.9(4) . . ?
N12 N11 B2 121.2(3) . . ?
C61 N12 N11 108.0(3) . . ?
C61 N12 Zn2 139.9(3) . . ?
N11 N12 Zn2 111.8(3) . . ?
C31 O1 Zn1 119.0(2) . . ?
C68 O4 Zn2 79.6(2) . . ?
C68 O5 Zn2 101.5(2) . . ?
O1 Zn1 N2 131.70(13) . . ?
O1 Zn1 N6 123.65(13) . . ?
N2 Zn1 N6 94.72(13) . . ?
O1 Zn1 N4 109.19(12) . . ?
N2 Zn1 N4 95.32(13) . . ?
N6 Zn1 N4 92.95(13) . . ?
O5 Zn2 N12 132.04(13) . . ?
O5 Zn2 N8 125.16(12) . . ?
N12 Zn2 N8 96.11(14) . . ?
O5 Zn2 N10 108.09(12) . . ?
N12 Zn2 N10 91.14(14) . . ?
N8 Zn2 N10 92.80(13) . . ?
O5 Zn2 O4 58.62(10) . . ?
N12 Zn2 O4 97.78(12) . . ?
N8 Zn2 O4 96.03(12) . . ?
N10 Zn2 O4 166.69(11) . . ?
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
C47 C46 1.394(7) . ?
C47 C42 1.401(6) . ?
C46 C45 1.390(7) . ?
C45 C44 1.386(7) . ?
C43 C42 1.385(6) . ?
C43 C44 1.400(6) . ?
C42 C41 1.478(6) . ?
C39 N7 1.356(5) . ?
C39 C40 1.382(6) . ?
C39 C38 1.506(7) . ?
B1 N1 1.531(5) . ?
B1 N5 1.552(6) . ?
B1 N3 1.549(5) . ?
B2 N11 1.536(6) . ?
B2 N9 1.551(6) . ?
B2 N7 1.553(6) . ?
C1 C2 1.490(6) . ?
C2 N1 1.358(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.399(5) . ?
C4 N2 1.335(5) . ?
C4 C5 1.478(5) . ?
C5 C6 1.393(5) . ?
C5 C10 1.403(5) . ?
C6 C7 1.384(6) . ?
C7 C8 1.402(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.378(6) . ?
C11 C12 1.503(5) . ?
C12 N3 1.350(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.412(5) . ?
C14 N4 1.343(5) . ?
C14 C15 1.468(5) . ?
C15 C16 1.392(6) . ?
C15 C20 1.406(5) . ?
C16 C17 1.399(6) . ?
C17 C18 1.390(6) . ?
C18 C19 1.382(7) . ?
C19 C20 1.397(6) . ?
C21 C22 1.501(6) . ?
C22 N5 1.360(5) . ?
C22 C23 1.375(6) . ?
C23 C24 1.396(6) . ?
C24 N6 1.338(5) . ?
C24 C25 1.474(6) . ?
C25 C30 1.387(6) . ?
C25 C26 1.406(6) . ?
C26 C27 1.382(6) . ?
C27 C28 1.380(7) . ?
C28 C29 1.371(8) . ?
C29 C30 1.413(7) . ?
C31 O2 1.243(5) . ?
C31 O1 1.279(5) . ?
C31 C32 1.485(5) . ?
C32 C37 1.399(5) . ?
C32 C33 1.408(5) . ?
C33 C34 1.377(6) . ?
C34 C35 1.375(6) . ?
C35 C36 1.409(6) . ?
C36 C37 1.377(6) . ?
C37 O3 1.360(5) . ?
C40 C41 1.394(6) . ?
C41 N8 1.342(5) . ?
C48 C49 1.505(6) . ?
C49 N9 1.353(6) . ?
C49 C50 1.377(6) . ?
C50 C51 1.401(6) . ?
C51 N10 1.345(5) . ?
C51 C52 1.473(6) . ?
C52 C57 1.404(6) . ?
C52 C53 1.395(6) . ?
C53 C54 1.396(6) . ?
C54 C55 1.400(6) . ?
C55 C56 1.387(7) . ?
C56 C57 1.401(6) . ?
C58 C59 1.523(7) . ?
C59 N11 1.362(5) . ?
C59 C60 1.372(7) . ?
C60 C61 1.405(6) . ?
C61 N12 1.340(5) . ?
C61 C62 1.465(7) . ?
C62 C67 1.385(6) . ?
C62 C63 1.403(6) . ?
C63 C64 1.395(7) . ?
C64 C65 1.393(8) . ?
C65 C66 1.375(8) . ?
C66 C67 1.418(8) . ?
C68 O4 1.247(5) . ?
C68 O5 1.295(5) . ?
C68 C69 1.474(6) . ?
C69 C74 1.397(6) . ?
C69 C70 1.411(5) . ?
C70 O6B 1.314(6) . ?
C70 C71 1.385(6) . ?
C71 C72 1.406(6) . ?
C72 C73 1.394(7) . ?
C73 C74 1.392(7) . ?
C74 O6A 1.243(9) . ?
N1 N2 1.375(4) . ?
N2 Zn1 2.027(3) . ?
N3 N4 1.370(4) . ?
N4 Zn1 2.048(3) . ?
N5 N6 1.374(5) . ?
N6 Zn1 2.045(3) . ?
N7 N8 1.373(5) . ?
N8 Zn2 2.039(3) . ?
N9 N10 1.365(5) . ?
N10 Zn2 2.082(3) . ?
N11 N12 1.371(5) . ?
N12 Zn2 2.026(3) . ?
O1 Zn1 1.893(3) . ?
O4 Zn2 2.460(3) . ?
O5 Zn2 1.953(3) . ?
