##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2008-08-25
_journal_date_accepted     2008-10-08
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m375
_journal_page_last     m377
_journal_paper_category     FM
_journal_coeditor_code     HJ3088
_publ_contact_author_name     'Dr Jun-Dong Wang'
_publ_contact_author_address
;
Department of Chemistry,
University of Fuzhou,
Fuzhou, P.R.China 350108
;
_publ_contact_author_email     'wangjd@fzu.edu.cn'
_publ_contact_author_fax     '86 591 83709114'
_publ_contact_author_phone     '86 591 87893457'
_publ_section_title
;
(4-Aminopyridine-\kN¹)(phthalocyaninato-κ⁴N)zinc(II) tetrahydrofuran
disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Feng-Ju Yang'
;
Department of Chemistry,
University of Fuzhou,
Fuzhou 350108
People's Republic of China
;
    'Xin Fang'
;
Department of Chemistry,
University of Fuzhou,
Fuzhou 350108
People's Republic of China
;
    'Hai-Yang Yu'
;
Department of Chemistry,
University of Fuzhou,
Fuzhou 350108
People's Republic of China
;
    'Jun-Dong Wang'
;
Department of Chemistry,
University of Fuzhou,
Fuzhou 350108
People's Republic of China
;
data_I
_chemical_name_systematic
;
(4-Aminopyridine-\kN¹)(phthalocyaninato-κ⁴N)zinc(II) tetrahydrofuran
disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C37 H22 N10 Zn, 2(C4 H8 O)'
_chemical_formula_sum     'C45 H38 N10 O2 Zn'
_chemical_formula_iupac     '[Zn (C32 H16 N8) (C5 H6 N2)], 2C4 H8 O'
_chemical_formula_weight     816.22
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     -p2ybc
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'
_cell_length_a     13.5385(17)
_cell_length_b     15.0756(19)
_cell_length_c     19.224(3)
_cell_angle_alpha     90
_cell_angle_beta     100.420(3)
_cell_angle_gamma     90
_cell_volume     3858.9(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     11377
_cell_measurement_theta_min     3.0546
_cell_measurement_theta_max     27.5165
_cell_measurement_temperature     298(2)
_exptl_crystal_description     'Block'
_exptl_crystal_colour     'Purple'
_exptl_crystal_size_max     0.72
_exptl_crystal_size_mid     0.70
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.405
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1696
_exptl_absorpt_coefficient_mu     0.691
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(NUMABS; Higashi, 2000)'
_exptl_absorpt_correction_T_min     0.6362
_exptl_absorpt_correction_T_max     0.8742
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'Sealed Tube'
_diffrn_radiation_monochromator     'Graphite Monochromator'
_diffrn_measurement_device_type     'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method     'dtprofit.ref'
_diffrn_detector_area_resol_mean     28.5714
_diffrn_reflns_number     30133
_diffrn_reflns_av_R_equivalents     0.0275
_diffrn_reflns_av_sigmaI/netI     0.0331
_diffrn_reflns_theta_min     3.11
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     8842
_reflns_number_gt     8208
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0470
_refine_ls_R_factor_gt     0.0438
_refine_ls_wR_factor_gt     0.1174
_refine_ls_wR_factor_ref     0.1208
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     8842
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0691P)²+1.4255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.369
_refine_diff_density_min     -0.435
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    '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'
_computing_data_collection     'CrystalClear (Rigaku, 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2007)'
_computing_data_reduction     'CrystalClear (Rigaku, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEX (McArdle, 1995)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.494339(15) 0.814615(13) 0.007637(10) 0.03414(8) Uani d . 1 . .
    N N1 0.60057(11) 0.89636(10) 0.06164(8) 0.0366(3) Uani d . 1 . .
    N N2 0.49768(12) 0.98717(10) 0.12432(8) 0.0371(3) Uani d . 1 . .
    N N3 0.39134(12) 0.89932(10) 0.03483(8) 0.0368(3) Uani d . 1 . .
    N N4 0.24176(12) 0.84110(11) -0.04029(8) 0.0396(3) Uani d . 1 . .
    N N5 0.38907(12) 0.77725(10) -0.07659(8) 0.0375(3) Uani d . 1 . .
    N N6 0.49267(13) 0.69864(11) -0.14683(9) 0.0411(3) Uani d . 1 . .
    N N7 0.59833(12) 0.77482(10) -0.05010(8) 0.0377(3) Uani d . 1 . .
    N N8 0.74782(12) 0.83266(11) 0.02523(9) 0.0398(3) Uani d . 1 . .
    N N9 0.49501(13) 0.70958(11) 0.07882(8) 0.0394(3) Uani d . 1 . .
    N N10 0.50518(17) 0.49473(13) 0.21647(10) 0.0494(4) Uani d . 1 . .
    H H1 0.6517(19) 0.6260(17) -0.2210(14) 0.055(7) Uiso d . 1 . .
    H H2 0.824(3) 0.607(2) -0.219(2) 0.098(11) Uiso d . 1 . .
    H H3 0.948(3) 0.658(2) -0.1287(19) 0.096(11) Uiso d . 1 . .
    H H4 0.9000(19) 0.7376(17) -0.0362(14) 0.052(7) Uiso d . 1 . .
    H H5 0.904(2) 0.9301(18) 0.1226(15) 0.064(8) Uiso d . 1 . .
    H H6 0.956(2) 1.0338(19) 0.2076(14) 0.059(7) Uiso d . 1 . .
    H H7 0.836(2) 1.1111(18) 0.2594(14) 0.062(7) Uiso d . 1 . .
    H H8 0.6617(18) 1.0850(15) 0.2224(13) 0.049(6) Uiso d . 1 . .
    H H9 0.3413(18) 1.0897(15) 0.1806(13) 0.047(6) Uiso d . 1 . .
    H H10 0.1682(19) 1.1180(18) 0.1749(14) 0.059(7) Uiso d . 1 . .
    H H11 0.042(2) 1.0512(19) 0.0915(16) 0.071(8) Uiso d . 1 . .
    H H12 0.0845(19) 0.9411(16) 0.0155(14) 0.052(6) Uiso d . 1 . .
    H H13 0.087(2) 0.7601(19) -0.1469(15) 0.065(8) Uiso d . 1 . .
    H H14 0.034(3) 0.680(2) -0.250(2) 0.091(11) Uiso d . 1 . .
    H H15 0.156(2) 0.6099(19) -0.3072(16) 0.069(8) Uiso d . 1 . .
    H H16 0.326(2) 0.6251(18) -0.2585(15) 0.064(8) Uiso d . 1 . .
    H H18 0.4943(19) 0.607(2) 0.0078(15) 0.070(9) Uiso d . 1 . .
    H H19 0.510(2) 0.4937(18) 0.0836(17) 0.071(9) Uiso d . 1 . .
    H H20 0.504(2) 0.6622(19) 0.2484(16) 0.066(8) Uiso d . 1 . .
    H H21 0.4953(17) 0.7831(17) 0.1657(13) 0.049(6) Uiso d . 1 . .
    H H22 0.5053(18) 0.4447(19) 0.1987(14) 0.052(7) Uiso d . 1 . .
    H H23 0.5023(19) 0.5051(14) 0.2583(15) 0.043(6) Uiso d . 1 . .
    C C1 0.58133(15) 0.72320(12) -0.10938(10) 0.0390(4) Uani d . 1 . .
    C C2 0.67786(16) 0.69605(13) -0.12667(12) 0.0451(4) Uani d . 1 . .
    C C3 0.75222(15) 0.73163(13) -0.07361(11) 0.0440(4) Uani d . 1 . .
    C C4 0.69970(14) 0.78330(13) -0.02784(10) 0.0385(4) Uani d . 1 . .
    C C5 0.70146(13) 0.88605(12) 0.06430(9) 0.0365(4) Uani d . 1 . .
    C C6 0.75602(14) 0.94474(13) 0.11841(10) 0.0391(4) Uani d . 1 . .
    C C7 0.68352(15) 0.99013(12) 0.14787(9) 0.0380(4) Uani d . 1 . .
    C C8 0.58565(14) 0.95808(12) 0.11073(9) 0.0361(4) Uani d . 1 . .
    C C9 0.40856(14) 0.96048(12) 0.08796(9) 0.0361(4) Uani d . 1 . .
    C C10 0.31258(15) 0.99527(12) 0.10078(10) 0.0383(4) Uani d . 1 . .
    C C11 0.23774(14) 0.95227(13) 0.05241(10) 0.0388(4) Uani d . 1 . .
    C C12 0.29005(14) 0.89225(12) 0.01157(9) 0.0372(4) Uani d . 1 . .
    C C13 0.28828(14) 0.79021(13) -0.08109(10) 0.0381(4) Uani d . 1 . .
    C C14 0.23424(15) 0.74082(13) -0.14152(10) 0.0430(4) Uani d . 1 . .
    C C15 0.30755(16) 0.70100(14) -0.17432(11) 0.0437(4) Uani d . 1 . .
    C C16 0.40432(15) 0.72503(12) -0.13171(9) 0.0387(4) Uani d . 1 . .
    C C17 0.7034(2) 0.64863(18) -0.18321(15) 0.0634(7) Uani d . 1 . .
    C C18 0.8045(2) 0.6356(2) -0.18268(18) 0.0789(9) Uani d . 1 . .
    C C19 0.8781(2) 0.6678(2) -0.12830(19) 0.0745(9) Uani d . 1 . .
    C C20 0.85346(19) 0.71677(17) -0.07302(15) 0.0576(6) Uani d . 1 . .
    C C21 0.85777(16) 0.96046(16) 0.13991(11) 0.0468(5) Uani d . 1 . .
    C C22 0.88577(18) 1.02301(17) 0.19271(12) 0.0531(5) Uani d . 1 . .
    C C23 0.81376(18) 1.06793(15) 0.22266(11) 0.0522(5) Uani d . 1 . .
    C C24 0.71187(17) 1.05294(14) 0.20101(11) 0.0455(4) Uani d . 1 . .
    C C25 0.28706(17) 1.05824(14) 0.14744(11) 0.0454(4) Uani d . 1 . .
    C C26 0.18597(18) 1.07645(16) 0.14411(12) 0.0519(5) Uani d . 1 . .
    C C27 0.11215(17) 1.03436(17) 0.09559(12) 0.0514(5) Uani d . 1 . .
    C C28 0.13663(16) 0.97115(16) 0.04904(11) 0.0468(4) Uani d . 1 . .
    C C29 0.13270(18) 0.73232(16) -0.16919(13) 0.0536(5) Uani d . 1 . .
    C C30 0.1063(2) 0.68400(18) -0.23102(17) 0.0683(7) Uani d . 1 . .
    C C31 0.1791(2) 0.6457(2) -0.26458(15) 0.0712(8) Uani d . 1 . .
    C C32 0.2801(2) 0.65378(18) -0.23701(13) 0.0584(6) Uani d . 1 . .
    C C33 0.49547(16) 0.72070(13) 0.14844(10) 0.0420(4) Uani d . 1 . .
    C C34 0.49830(16) 0.65237(14) 0.19593(10) 0.0428(4) Uani d . 1 . .
    C C35 0.50135(14) 0.56446(13) 0.17249(10) 0.0390(4) Uani d . 1 . .
    C C36 0.5012(2) 0.55329(14) 0.10033(11) 0.0518(5) Uani d . 1 . .
    C C37 0.4983(2) 0.62568(15) 0.05711(11) 0.0522(5) Uani d . 1 . .
    O O1 0.9274(3) 0.6289(3) 0.1933(2) 0.1560(15) Uani d . 1 . .
    C C38 0.8636(4) 0.6944(3) 0.1720(4) 0.147(2) Uani d . 1 . .
    H H38A 0.8839 0.7261 0.1329 0.177 Uiso calc R 1 . .
    H H38B 0.8622 0.7359 0.2103 0.177 Uiso calc R 1 . .
    C C39 0.7646(4) 0.6545(5) 0.1495(5) 0.187(4) Uani d . 1 . .
    H H39A 0.7254 0.6578 0.1870 0.224 Uiso calc R 1 . .
    H H39B 0.7281 0.6842 0.1080 0.224 Uiso calc R 1 . .
    C C40 0.7848(5) 0.5645(6) 0.1340(5) 0.216(4) Uani d . 1 . .
    H H40A 0.7473 0.5243 0.1589 0.259 Uiso calc R 1 . .
    H H40B 0.7667 0.5532 0.0836 0.259 Uiso calc R 1 . .
    C C41 0.8897(5) 0.5539(5) 0.1575(5) 0.208(4) Uani d . 1 . .
    H H41A 0.9023 0.5027 0.1884 0.250 Uiso calc R 1 . .
    H H41B 0.9225 0.5443 0.1173 0.250 Uiso calc R 1 . .
    C C42 0.0725(5) 0.6335(7) 0.0275(5) 0.206(4) Uani d P 0.80 A 1
    H H42A 0.0092 0.6206 0.0424 0.247 Uiso calc PR 0.80 A 1
    H H42B 0.0584 0.6532 -0.0213 0.247 Uiso calc PR 0.80 A 1
    C C43 0.1259(9) 0.5667(8) 0.0331(9) 0.380(11) Uani d P 0.80 A 1
    H H43A 0.1232 0.5418 -0.0137 0.456 Uiso calc PR 0.80 A 1
    H H43B 0.0971 0.5233 0.0609 0.456 Uiso calc PR 0.80 A 1
    C C44 0.2250(6) 0.5784(7) 0.0634(8) 0.289(6) Uani d P 0.80 A 1
    H H44A 0.2683 0.5740 0.0285 0.346 Uiso calc PR 0.80 A 1
    H H44B 0.2463 0.5354 0.1007 0.346 Uiso calc PR 0.80 A 1
    C C45 0.2252(5) 0.6685(6) 0.0920(4) 0.185(3) Uani d P 0.80 A 1
    H H45A 0.2425 0.6688 0.1432 0.222 Uiso calc PR 0.80 A 1
    H H45B 0.2712 0.7069 0.0727 0.222 Uiso calc PR 0.80 A 1
    C C46 0.1209(5) 0.6945(4) 0.0675(6) 0.199(4) Uani d P 0.80 A 1
    H H46A 0.0887 0.7045 0.1080 0.239 Uiso calc PR 0.80 A 1
    H H46B 0.1188 0.7496 0.0412 0.239 Uiso calc PR 0.80 A 1
    O O2A 0.0725(5) 0.6335(7) 0.0275(5) 0.206(4) Uani d P 0.20 B 2
    O O2B 0.1259(9) 0.5667(8) 0.0331(9) 0.380(11) Uani d P 0.20 B 2
    O O2C 0.2250(6) 0.5784(7) 0.0634(8) 0.289(6) Uani d P 0.20 B 2
    O O2D 0.2252(5) 0.6685(6) 0.0920(4) 0.185(3) Uani d P 0.20 B 2
    O O2E 0.1209(5) 0.6945(4) 0.0675(6) 0.199(4) Uani d P 0.20 B 2
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 N3 . 2.0278(15) yes
    Zn1 N1 . 2.0311(15) yes
    Zn1 N5 . 2.0335(15) yes
    Zn1 N7 . 2.0345(15) yes
    Zn1 N9 . 2.0917(16) yes
    N1 C8 . 1.366(2) ?
    N1 C5 . 1.366(2) ?
    N2 C8 . 1.339(2) ?
    N2 C9 . 1.342(2) ?
    N3 C9 . 1.364(2) ?
    N3 C12 . 1.367(2) ?
    N4 C13 . 1.334(3) ?
    N4 C12 . 1.334(2) ?
    N5 C16 . 1.365(2) ?
    N5 C13 . 1.366(2) ?
    N6 C1 . 1.335(3) ?
    N6 C16 . 1.341(3) ?
    N7 C1 . 1.365(2) ?
    N7 C4 . 1.368(2) ?
    N8 C5 . 1.333(2) ?
    N8 C4 . 1.334(2) ?
    N9 C37 . 1.335(3) ?
    N9 C33 . 1.348(2) ?
    N10 C35 . 1.344(3) ?
    N10 H22 . 0.83(3) ?
    N10 H23 . 0.83(3) ?
    C1 C2 . 1.464(3) ?
    C2 C17 . 1.396(3) ?
    C2 C3 . 1.404(3) ?
    C3 C20 . 1.387(3) ?
    C3 C4 . 1.454(3) ?
    C5 C6 . 1.460(2) ?
    C6 C21 . 1.385(3) ?
    C6 C7 . 1.398(3) ?
    C7 C24 . 1.395(3) ?
    C7 C8 . 1.469(3) ?
    C9 C10 . 1.463(3) ?
    C10 C25 . 1.392(3) ?
    C10 C11 . 1.404(3) ?
    C11 C28 . 1.388(3) ?
    C11 C12 . 1.462(3) ?
    C13 C14 . 1.460(3) ?
    C14 C29 . 1.387(3) ?
    C14 C15 . 1.403(3) ?
    C15 C32 . 1.391(3) ?
    C15 C16 . 1.460(3) ?
    C17 C18 . 1.381(4) ?
    C17 H1 . 0.97(3) ?
    C18 C19 . 1.394(4) ?
    C18 H2 . 0.91(4) ?
    C19 C20 . 1.383(4) ?
    C19 H3 . 0.96(4) ?
    C20 H4 . 0.91(3) ?
    C21 C22 . 1.387(3) ?
    C21 H5 . 0.89(3) ?
    C22 C23 . 1.394(4) ?
    C22 H6 . 0.96(3) ?
    C23 C24 . 1.385(3) ?
    C23 H7 . 0.97(3) ?
    C24 H8 . 0.98(2) ?
    C25 C26 . 1.386(3) ?
    C25 H9 . 1.00(2) ?
    C26 C27 . 1.391(4) ?
    C26 H10 . 0.92(3) ?
    C27 C28 . 1.388(3) ?
    C27 H11 . 0.98(3) ?
    C28 H12 . 0.98(3) ?
    C29 C30 . 1.385(4) ?
    C29 H13 . 0.92(3) ?
    C30 C31 . 1.397(4) ?
    C30 H14 . 0.99(4) ?
    C31 C32 . 1.380(4) ?
    C31 H15 . 0.98(3) ?
    C32 H16 . 0.92(3) ?
    C33 C34 . 1.372(3) ?
    C33 H21 . 1.00(2) ?
    C34 C35 . 1.403(3) ?
    C34 H20 . 1.01(3) ?
    C35 C36 . 1.397(3) ?
    C36 C37 . 1.368(3) ?
    C36 H19 . 0.97(3) ?
    C37 H18 . 0.98(3) ?
    O1 C38 . 1.327(5) ?
    O1 C41 . 1.373(7) ?
    C38 C39 . 1.462(7) ?
    C38 H38A . 0.9700 ?
    C38 H38B . 0.9700 ?
    C39 C40 . 1.426(9) ?
    C39 H39A . 0.9700 ?
    C39 H39B . 0.9700 ?
    C40 C41 . 1.420(7) ?
    C40 H40A . 0.9700 ?
    C40 H40B . 0.9700 ?
    C41 H41A . 0.9700 ?
    C41 H41B . 0.9700 ?
    C42 C43 . 1.233(11) ?
    C42 C46 . 1.299(10) ?
    C42 H42A . 0.9700 ?
    C42 H42B . 0.9700 ?
    C43 C44 . 1.375(10) ?
    C43 H43A . 0.9700 ?
    C43 H43B . 0.9700 ?
    C44 C45 . 1.465(10) ?
    C44 H44A . 0.9700 ?
    C44 H44B . 0.9700 ?
    C45 C46 . 1.459(8) ?
    C45 H45A . 0.9700 ?
    C45 H45B . 0.9700 ?
    C46 H46A . 0.9700 ?
    C46 H46B . 0.9700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N3 Zn1 N1 . . 86.70(6) yes
    N3 Zn1 N5 . . 87.94(6) yes
    N1 Zn1 N5 . . 154.77(6) yes
    N3 Zn1 N7 . . 154.46(6) yes
    N1 Zn1 N7 . . 87.81(6) yes
    N5 Zn1 N7 . . 86.47(6) yes
    N3 Zn1 N9 . . 103.29(6) yes
    N1 Zn1 N9 . . 101.89(6) yes
    N5 Zn1 N9 . . 103.34(6) yes
    N7 Zn1 N9 . . 102.25(6) yes
    C8 N1 C5 . . 108.87(15) ?
    C8 N1 Zn1 . . 125.94(12) ?
    C5 N1 Zn1 . . 124.11(12) ?
    C8 N2 C9 . . 123.22(16) ?
    C9 N3 C12 . . 108.84(15) ?
    C9 N3 Zn1 . . 125.89(12) ?
    C12 N3 Zn1 . . 124.21(12) ?
    C13 N4 C12 . . 123.51(17) ?
    C16 N5 C13 . . 108.84(15) ?
    C16 N5 Zn1 . . 126.52(13) ?
    C13 N5 Zn1 . . 124.00(12) ?
    C1 N6 C16 . . 123.41(16) ?
    C1 N7 C4 . . 108.83(15) ?
    C1 N7 Zn1 . . 126.50(13) ?
    C4 N7 Zn1 . . 123.78(12) ?
    C5 N8 C4 . . 123.60(17) ?
    C37 N9 C33 . . 115.70(17) ?
    C37 N9 Zn1 . . 120.61(13) ?
    C33 N9 Zn1 . . 123.66(13) ?
    C35 N10 H22 . . 117.2(19) ?
    C35 N10 H23 . . 117.4(15) ?
    H22 N10 H23 . . 125(2) ?
    N6 C1 N7 . . 127.42(17) ?
    N6 C1 C2 . . 123.53(17) ?
    N7 C1 C2 . . 109.05(17) ?
    C17 C2 C3 . . 121.0(2) ?
    C17 C2 C1 . . 132.6(2) ?
    C3 C2 C1 . . 106.29(17) ?
    C20 C3 C2 . . 121.5(2) ?
    C20 C3 C4 . . 132.3(2) ?
    C2 C3 C4 . . 106.24(17) ?
    N8 C4 N7 . . 127.97(17) ?
    N8 C4 C3 . . 122.50(17) ?
    N7 C4 C3 . . 109.48(16) ?
    N8 C5 N1 . . 128.10(16) ?
    N8 C5 C6 . . 122.56(17) ?
    N1 C5 C6 . . 109.34(16) ?
    C21 C6 C7 . . 121.92(18) ?
    C21 C6 C5 . . 131.59(19) ?
    C7 C6 C5 . . 106.46(16) ?
    C24 C7 C6 . . 120.58(19) ?
    C24 C7 C8 . . 133.15(19) ?
    C6 C7 C8 . . 106.26(16) ?
    N2 C8 N1 . . 127.30(16) ?
    N2 C8 C7 . . 123.63(17) ?
    N1 C8 C7 . . 109.07(16) ?
    N2 C9 N3 . . 127.47(16) ?
    N2 C9 C10 . . 123.16(16) ?
    N3 C9 C10 . . 109.37(16) ?
    C25 C10 C11 . . 120.55(19) ?
    C25 C10 C9 . . 133.21(19) ?
    C11 C10 C9 . . 106.23(16) ?
    C28 C11 C10 . . 121.59(18) ?
    C28 C11 C12 . . 132.15(19) ?
    C10 C11 C12 . . 106.25(16) ?
    N4 C12 N3 . . 128.05(17) ?
    N4 C12 C11 . . 122.64(17) ?
    N3 C12 C11 . . 109.31(16) ?
    N4 C13 N5 . . 128.15(17) ?
    N4 C13 C14 . . 122.63(17) ?
    N5 C13 C14 . . 109.19(16) ?
    C29 C14 C15 . . 121.36(19) ?
    C29 C14 C13 . . 132.2(2) ?
    C15 C14 C13 . . 106.40(17) ?
    C32 C15 C14 . . 120.5(2) ?
    C32 C15 C16 . . 133.3(2) ?
    C14 C15 C16 . . 106.11(17) ?
    N6 C16 N5 . . 127.23(17) ?
    N6 C16 C15 . . 123.35(17) ?
    N5 C16 C15 . . 109.41(17) ?
    C18 C17 C2 . . 116.9(2) ?
    C18 C17 H1 . . 122.3(15) ?
    C2 C17 H1 . . 120.9(15) ?
    C17 C18 C19 . . 121.9(2) ?
    C17 C18 H2 . . 120(2) ?
    C19 C18 H2 . . 118(2) ?
    C20 C19 C18 . . 121.6(2) ?
    C20 C19 H3 . . 117(2) ?
    C18 C19 H3 . . 121(2) ?
    C19 C20 C3 . . 117.0(2) ?
    C19 C20 H4 . . 123.4(16) ?
    C3 C20 H4 . . 119.5(16) ?
    C6 C21 C22 . . 117.4(2) ?
    C6 C21 H5 . . 122.0(18) ?
    C22 C21 H5 . . 120.5(18) ?
    C21 C22 C23 . . 120.9(2) ?
    C21 C22 H6 . . 117.3(17) ?
    C23 C22 H6 . . 121.8(17) ?
    C24 C23 C22 . . 122.0(2) ?
    C24 C23 H7 . . 119.6(16) ?
    C22 C23 H7 . . 118.5(16) ?
    C23 C24 C7 . . 117.3(2) ?
    C23 C24 H8 . . 121.3(14) ?
    C7 C24 H8 . . 121.4(14) ?
    C26 C25 C10 . . 117.6(2) ?
    C26 C25 H9 . . 122.7(14) ?
    C10 C25 H9 . . 119.7(14) ?
    C25 C26 C27 . . 121.6(2) ?
    C25 C26 H10 . . 118.3(16) ?
    C27 C26 H10 . . 120.0(16) ?
    C28 C27 C26 . . 121.3(2) ?
    C28 C27 H11 . . 118.0(17) ?
    C26 C27 H11 . . 120.6(17) ?
    C27 C28 C11 . . 117.3(2) ?
    C27 C28 H12 . . 121.0(15) ?
    C11 C28 H12 . . 121.7(15) ?
    C30 C29 C14 . . 117.5(2) ?
    C30 C29 H13 . . 123.3(17) ?
    C14 C29 H13 . . 119.1(17) ?
    C29 C30 C31 . . 121.3(2) ?
    C29 C30 H14 . . 116(2) ?
    C31 C30 H14 . . 123(2) ?
    C32 C31 C30 . . 121.3(2) ?
    C32 C31 H15 . . 120.8(17) ?
    C30 C31 H15 . . 117.9(17) ?
    C31 C32 C15 . . 118.0(2) ?
    C31 C32 H16 . . 119.6(17) ?
    C15 C32 H16 . . 122.3(17) ?
    N9 C33 C34 . . 124.18(18) ?
    N9 C33 H21 . . 116.6(14) ?
    C34 C33 H21 . . 119.2(14) ?
    C33 C34 C35 . . 119.62(18) ?
    C33 C34 H20 . . 122.9(16) ?
    C35 C34 H20 . . 117.3(16) ?
    N10 C35 C36 . . 121.55(19) ?
    N10 C35 C34 . . 122.46(18) ?
    C36 C35 C34 . . 115.98(18) ?
    C37 C36 C35 . . 120.11(19) ?
    C37 C36 H19 . . 122.1(19) ?
    C35 C36 H19 . . 117.6(19) ?
    N9 C37 C36 . . 124.40(19) ?
    N9 C37 H18 . . 125.0(19) ?
    C36 C37 H18 . . 110.4(19) ?
    C38 O1 C41 . . 107.2(5) ?
    O1 C38 C39 . . 107.2(5) ?
    O1 C38 H38A . . 110.3 ?
    C39 C38 H38A . . 110.3 ?
    O1 C38 H38B . . 110.3 ?
    C39 C38 H38B . . 110.3 ?
    H38A C38 H38B . . 108.5 ?
    C40 C39 C38 . . 104.7(5) ?
    C40 C39 H39A . . 110.8 ?
    C38 C39 H39A . . 110.8 ?
    C40 C39 H39B . . 110.8 ?
    C38 C39 H39B . . 110.8 ?
    H39A C39 H39B . . 108.9 ?
    C41 C40 C39 . . 105.0(6) ?
    C41 C40 H40A . . 110.7 ?
    C39 C40 H40A . . 110.7 ?
    C41 C40 H40B . . 110.7 ?
    C39 C40 H40B . . 110.7 ?
    H40A C40 H40B . . 108.8 ?
    O1 C41 C40 . . 109.1(6) ?
    O1 C41 H41A . . 109.9 ?
    C40 C41 H41A . . 109.9 ?
    O1 C41 H41B . . 109.9 ?
    C40 C41 H41B . . 109.9 ?
    H41A C41 H41B . . 108.3 ?
    C43 C42 C46 . . 107.5(7) ?
    C43 C42 H42A . . 110.2 ?
    C46 C42 H42A . . 110.2 ?
    C43 C42 H42B . . 110.2 ?
    C46 C42 H42B . . 110.2 ?
    H42A C42 H42B . . 108.5 ?
    C42 C43 C44 . . 116.4(10) ?
    C42 C43 H43A . . 108.2 ?
    C44 C43 H43A . . 108.2 ?
    C42 C43 H43B . . 108.2 ?
    C44 C43 H43B . . 108.2 ?
    H43A C43 H43B . . 107.3 ?
    C43 C44 C45 . . 102.3(7) ?
    C43 C44 H44A . . 111.3 ?
    C45 C44 H44A . . 111.3 ?
    C43 C44 H44B . . 111.3 ?
    C45 C44 H44B . . 111.3 ?
    H44A C44 H44B . . 109.2 ?
    C46 C45 C44 . . 101.1(6) ?
    C46 C45 H45A . . 111.6 ?
    C44 C45 H45A . . 111.6 ?
    C46 C45 H45B . . 111.6 ?
    C44 C45 H45B . . 111.6 ?
    H45A C45 H45B . . 109.4 ?
    C42 C46 C45 . . 110.9(7) ?
    C42 C46 H46A . . 109.5 ?
    C45 C46 H46A . . 109.5 ?
    C42 C46 H46B . . 109.5 ?
    C45 C46 H46B . . 109.5 ?
    H46A C46 H46B . . 108.0 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N10 H23 N2 4_656 0.83(3) 2.27(3) 3.070(2) 162(2)
    N10 H22 N6 3_665 0.83(3) 2.38(3) 3.210(3) 179(3)
