#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209760.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_7209760
loop_
_publ_author_name
'Wang, Wei'
'Kan, Wei-Qiu'
'Yang, Jin'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers assembled from d10 metals and a new
 multidentate N-donor ligand: syntheses, structures, and photoluminescent
 properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3824
_journal_paper_doi               10.1039/c3ce40119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C76 H62 N18 O17 Zn2'
_chemical_formula_sum            'C76 H62 N18 O17 Zn2'
_chemical_formula_weight         1630.18
_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                90.755(5)
_cell_angle_beta                 109.040(6)
_cell_angle_gamma                103.885(5)
_cell_formula_units_Z            1
_cell_length_a                   10.9270(8)
_cell_length_b                   13.4160(7)
_cell_length_c                   14.9680(10)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1576
_cell_measurement_theta_min      2.8691
_cell_volume                     2003.6(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0080P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                4243
_reflns_number_total             7312
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40119g.txt
_cod_data_source_block           compound-4
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7209760
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
Zn1 Zn 0.99362(8) 0.28141(7) 0.26708(6) 0.0548(3) Uani 1 1 d . . .
C1 C 0.9817(6) 0.4003(5) 0.9610(5) 0.0440(16) Uani 1 1 d . . .
C2 C 1.0936(6) 0.4443(5) 1.0397(5) 0.0452(16) Uani 1 1 d . . .
C3 C 1.1143(6) 0.5449(6) 1.0782(5) 0.0469(17) Uani 1 1 d . . .
C4 C 0.9654(7) 0.2958(5) 0.9136(5) 0.0512(17) Uani 1 1 d . . .
H4A H 1.0391 0.2671 0.9475 0.061 Uiso 1 1 calc R . .
H4B H 0.8821 0.2486 0.9123 0.061 Uiso 1 1 calc R . .
C5 C 1.1904(7) 0.3807(6) 1.0880(5) 0.0515(18) Uani 1 1 d . . .
H5A H 1.2526 0.4171 1.1482 0.062 Uiso 1 1 calc R . .
H5B H 1.1411 0.3151 1.1004 0.062 Uiso 1 1 calc R . .
C6 C 1.2429(6) 0.5952(6) 1.1573(5) 0.0540(18) Uani 1 1 d . . .
H6A H 1.2462 0.6663 1.1734 0.065 Uiso 1 1 calc R . .
H6B H 1.2501 0.5586 1.2135 0.065 Uiso 1 1 calc R . .
C7 C 0.9666(6) 0.2330(4) 0.7636(3) 0.061(2) Uani 1 1 d G . .
C8 C 1.0164(8) 0.1495(5) 0.7970(3) 0.095(3) Uani 0.742(16) 1 d PGU A 1
C9 C 1.0317(10) 0.0799(5) 0.7344(5) 0.082(4) Uani 0.742(16) 1 d PGU A 1
C10 C 0.9972(10) 0.0939(5) 0.6383(5) 0.081(3) Uani 0.742(16) 1 d PGU A 1
C11 C 0.9474(7) 0.1775(5) 0.6049(3) 0.0933(16) Uani 0.742(16) 1 d PGU A 1
C12 C 0.9321(6) 0.2470(4) 0.6676(4) 0.068(2) Uani 1 1 d G A 1
H12 H 0.8988 0.3029 0.6452 0.082 Uiso 1 1 calc R A 1
C8' C 1.0164(8) 0.1495(5) 0.7970(3) 0.095(3) Uani 0.258(16) 1 d PU A 2
C9' C 0.943(4) 0.050(3) 0.722(3) 0.078(6) Uani 0.258(16) 1 d PU A 2
C10' C 0.921(4) 0.064(3) 0.623(3) 0.079(6) Uani 0.258(16) 1 d PU A 2
C11' C 0.9474(7) 0.1775(5) 0.6049(3) 0.0933(16) Uani 0.258(16) 1 d PU A 2
C15 C 1.3451(6) 0.2988(5) 1.0551(5) 0.0501(18) Uani 1 1 d . . .
C16 C 1.4000(7) 0.2782(6) 1.1478(6) 0.062(2) Uani 1 1 d . . .
H16 H 1.3767 0.3050 1.1958 0.075 Uiso 1 1 calc R . .
C17 C 1.4907(8) 0.2170(7) 1.1691(7) 0.079(3) Uani 1 1 d . . .
H17 H 1.5285 0.2039 1.2316 0.095 Uiso 1 1 calc R . .
C18 C 1.5249(8) 0.1760(7) 1.0992(8) 0.080(3) Uani 1 1 d . . .
H18 H 1.5864 0.1362 1.1140 0.096 Uiso 1 1 calc R . .
C19 C 1.4670(8) 0.1946(6) 1.0074(7) 0.067(2) Uani 1 1 d . . .
C20 C 1.3768(7) 0.2563(5) 0.9835(6) 0.0570(19) Uani 1 1 d . . .
H20 H 1.3389 0.2685 0.9207 0.068 Uiso 1 1 calc R . .
C21 C 1.4145(15) 0.1033(9) 0.8487(11) 0.131(5) Uani 1 1 d . . .
C22 C 1.6315(12) 0.1653(10) 0.9350(9) 0.110(4) Uani 1 1 d U . .
C23 C 1.4740(6) 0.5992(5) 1.1877(5) 0.0513(18) Uani 1 1 d . . .
C24 C 1.5250(8) 0.6580(7) 1.2720(6) 0.079(3) Uani 1 1 d . . .
H24 H 1.4740 0.6960 1.2895 0.094 Uiso 1 1 calc R . .
C25 C 1.6528(9) 0.6615(8) 1.3323(7) 0.103(4) Uani 1 1 d . . .
H25 H 1.6873 0.7020 1.3902 0.123 Uiso 1 1 calc R . .
C26 C 1.7299(8) 0.6058(7) 1.3076(7) 0.089(3) Uani 1 1 d . . .
H26 H 1.8163 0.6091 1.3479 0.106 Uiso 1 1 calc R . .
C27 C 1.6774(7) 0.5464(6) 1.2236(5) 0.0544(18) Uani 1 1 d . . .
C28 C 1.5506(6) 0.5419(5) 1.1625(5) 0.0487(17) Uani 1 1 d . . .
H28 H 1.5164 0.5010 1.1048 0.058 Uiso 1 1 calc R . .
C29 C 1.7433(7) 0.4438(6) 1.1130(5) 0.064(2) Uani 1 1 d . . .
H29 H 1.6908 0.4621 1.0563 0.077 Uiso 1 1 calc R . .
C30 C 1.8356(8) 0.4355(7) 1.2591(6) 0.074(2) Uani 1 1 d . . .
H30 H 1.8615 0.4452 1.3250 0.089 Uiso 1 1 calc R . .
C31 C 1.2159(9) 0.4234(8) 0.3918(7) 0.088(3) Uani 1 1 d . . .
C32 C 1.4089(9) 0.5442(8) 0.5166(7) 0.105(4) Uani 1 1 d . . .
H32 H 1.3474 0.5750 0.5285 0.126 Uiso 1 1 calc R . .
C33 C 1.3656(8) 0.4641(7) 0.4470(6) 0.074(2) Uani 1 1 d . . .
C34 C 1.4566(9) 0.4203(8) 0.4306(7) 0.094(3) Uani 1 1 d . . .
H34 H 1.4283 0.3658 0.3834 0.112 Uiso 1 1 calc R . .
C35 C 0.9258(8) 0.1218(6) 0.1254(5) 0.0566(19) Uani 1 1 d . . .
C36 C 1.0976(7) 0.0672(5) 0.0726(5) 0.0567(19) Uani 1 1 d . . .
H36 H 1.1640 0.1123 0.1218 0.068 Uiso 1 1 calc R . .
C37 C 0.9640(7) 0.0592(5) 0.0599(5) 0.0509(17) Uani 1 1 d . . .
C38 C 0.8662(7) -0.0083(6) -0.0124(5) 0.0580(19) Uani 1 1 d . . .
H38 H 0.7762 -0.0148 -0.0213 0.070 Uiso 1 1 calc R . .
N1 N 0.9040(7) 0.1933(5) 0.5051(4) 0.0942(15) Uani 1 1 d GU . .
C14 C 0.7826(7) 0.1966(6) 0.4469(5) 0.0972(16) Uani 1 1 d GU A .
N3 N 0.7904(7) 0.2117(7) 0.3604(5) 0.0947(17) Uani 0.50 1 d PGU A .
N2 N 0.9165(7) 0.2178(5) 0.3652(4) 0.085(2) Uani 1 1 d GU A .
C13 C 0.9867(5) 0.2065(5) 0.4546(4) 0.078(2) Uani 1 1 d G A .
H13 H 1.0771 0.2075 0.4776 0.094 Uiso 1 1 calc R . .
N3' N 0.8047(17) 0.2623(12) 0.3724(12) 0.098(3) Uani 0.50 1 d PU . .
N4 N 1.5001(8) 0.1531(6) 0.9329(7) 0.087(2) Uani 1 1 d . . .
N5' N 1.446(4) 0.072(3) 0.773(3) 0.128(14) Uani 0.40 1 d PU . .
N5 N 1.506(2) 0.0849(13) 0.8045(14) 0.085(5) Uani 0.60 1 d P . .
N6' N 1.583(7) 0.105(5) 0.854(5) 0.16(3) Uani 0.40 1 d PU . .
N6 N 1.629(2) 0.1268(18) 0.8518(17) 0.083(6) Uani 0.60 1 d P . .
N7 N 1.7512(5) 0.4806(4) 1.1993(4) 0.0514(15) Uani 1 1 d . . .
N8 N 1.8172(6) 0.3798(5) 1.1177(4) 0.0625(17) Uani 1 1 d . . .
N9 N 1.8773(6) 0.3754(5) 1.2121(4) 0.0593(16) Uani 1 1 d . . .
O1 O 0.9644(5) 0.3119(4) 0.8188(3) 0.0646(14) Uani 1 1 d . A .
O2 O 1.2629(5) 0.3637(4) 1.0265(3) 0.0557(13) Uani 1 1 d . . .
O1W O 1.032(2) 0.5687(12) 0.4922(11) 0.152(7) Uani 0.50 1 d P . .
O3 O 1.3502(4) 0.5908(4) 1.1223(3) 0.0550(12) Uani 1 1 d . . .
O2W O 1.502(6) -0.104(4) 0.503(4) 0.27(3) Uani 0.25 1 d PU . .
O4 O 1.1839(5) 0.3492(5) 0.3301(5) 0.092(2) Uani 1 1 d . . .
O5 O 1.1356(17) 0.4658(15) 0.4058(13) 0.056(4) Uani 0.40 1 d PU . .
O5' O 1.146(3) 0.499(2) 0.384(2) 0.098(10) Uani 0.30 1 d PU . .
O5'' O 1.131(2) 0.4298(18) 0.4350(16) 0.077(7) Uani 0.30 1 d PU . .
O4W O 0.642(4) 0.001(2) 0.676(2) 0.144(14) Uani 0.25 1 d P . .
O6 O 1.0223(5) 0.1910(4) 0.1804(4) 0.0703(15) Uani 1 1 d . . .
O7 O 0.8117(6) 0.1041(5) 0.1243(5) 0.0901(19) Uani 1 1 d . . .
O3W O 0.748(3) -0.141(2) 0.517(2) 0.241(11) Uani 0.50 1 d PU . .
O3'W O 0.702(3) -0.150(2) 0.636(2) 0.244(11) Uani 0.50 1 d PU . .
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'
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
O6 Zn1 O4 95.0(3) . .
O6 Zn1 N9 117.6(2) . 1_454
O4 Zn1 N9 115.5(3) . 1_454
O6 Zn1 N2 117.9(2) . .
O4 Zn1 N2 108.8(3) . .
N9 Zn1 N2 102.4(3) 1_454 .
C2 C1 C3 120.2(6) . 2_767
C2 C1 C4 120.6(6) . .
C3 C1 C4 119.1(6) 2_767 .
C3 C2 C1 120.4(6) . .
C3 C2 C5 119.6(6) . .
C1 C2 C5 119.9(6) . .
C2 C3 C1 119.4(6) . 2_767
C2 C3 C6 119.6(6) . .
C1 C3 C6 120.9(6) 2_767 .
O1 C4 C1 106.2(5) . .
O1 C4 H4A 110.5 . .
C1 C4 H4A 110.5 . .
O1 C4 H4B 110.5 . .
C1 C4 H4B 110.5 . .
H4A C4 H4B 108.7 . .
O2 C5 C2 108.8(5) . .
O2 C5 H5A 109.9 . .
C2 C5 H5A 109.9 . .
O2 C5 H5B 109.9 . .
C2 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
O3 C6 C3 106.3(5) . .
O3 C6 H6A 110.5 . .
C3 C6 H6A 110.5 . .
O3 C6 H6B 110.5 . .
C3 C6 H6B 110.5 . .
H6A C6 H6B 108.7 . .
O1 C7 C8 124.9(4) . .
O1 C7 C12 114.5(4) . .
C8 C7 C12 120.0 . .
C9 C8 C7 120.0 . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 N1 117.5(5) . .
C10 C11 N1 122.5(5) . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
O2 C15 C16 124.9(7) . .
O2 C15 C20 115.0(6) . .
C16 C15 C20 120.1(7) . .
C15 C16 C17 119.5(8) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 121.0(8) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C17 118.8(8) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 121.8(8) . .
C18 C19 N4 120.4(8) . .
C20 C19 N4 117.8(8) . .
C15 C20 C19 118.7(7) . .
C15 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
N5' C21 N4 127.4(19) . .
N5' C21 N5 26.9(14) . .
N4 C21 N5 100.9(14) . .
N5' C21 N6' 56(2) . .
N4 C21 N6' 72(2) . .
N5 C21 N6' 29(2) . .
N6 C22 N6' 23(3) . .
N6 C22 N4 109.1(15) . .
N6' C22 N4 88(3) . .
O3 C23 C24 125.1(6) . .
O3 C23 C28 115.3(6) . .
C24 C23 C28 119.6(6) . .
C25 C24 C23 119.9(8) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.9(8) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C27 118.7(7) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C28 C27 C26 121.5(7) . .
C28 C27 N7 118.5(6) . .
C26 C27 N7 119.9(6) . .
C27 C28 C23 119.4(7) . .
C27 C28 H28 120.3 . .
C23 C28 H28 120.3 . .
N8 C29 N7 112.5(7) . .
N8 C29 H29 123.8 . .
N7 C29 H29 123.8 . .
N9 C30 N7 110.4(7) . .
N9 C30 H30 124.8 . .
N7 C30 H30 124.8 . .
O5 C31 O4 123.6(11) . .
O5 C31 O5'' 30.0(11) . .
O4 C31 O5'' 118.1(13) . .
O5 C31 O5' 23.7(14) . .
O4 C31 O5' 123.8(14) . .
O5'' C31 O5' 53.6(16) . .
O5 C31 C33 120.4(11) . .
O4 C31 C33 115.9(8) . .
O5'' C31 C33 118.3(13) . .
O5' C31 C33 112.9(14) . .
C34 C32 C33 120.5(9) 2_866 .
C34 C32 H32 119.8 2_866 .
C33 C32 H32 119.8 . .
C34 C33 C32 118.9(8) . .
C34 C33 C31 121.4(8) . .
C32 C33 C31 119.7(8) . .
C33 C34 C32 120.6(9) . 2_866
C33 C34 H34 119.7 . .
C32 C34 H34 119.7 2_866 .
O7 C35 O6 124.7(7) . .
O7 C35 C37 120.9(7) . .
O6 C35 C37 114.3(7) . .
C38 C36 C37 120.9(7) 2_755 .
C38 C36 H36 119.6 2_755 .
C37 C36 H36 119.6 . .
C36 C37 C38 119.4(6) . .
C36 C37 C35 120.6(7) . .
C38 C37 C35 120.0(7) . .
C36 C38 C37 119.7(7) 2_755 .
C36 C38 H38 120.1 2_755 .
C37 C38 H38 120.1 . .
C13 N1 C14 108.0 . .
C13 N1 C11 122.5(6) . .
C14 N1 C11 129.5(6) . .
N1 C14 N3 108.0 . .
N1 C14 N3' 106.6(8) . .
N3 C14 N3' 26.9(7) . .
N3' N3 N2 91.9(16) . .
N3' N3 C14 88.1(17) . .
N2 N3 C14 108.0 . .
N3 N2 C13 108.0 . .
N3 N2 N3' 26.1(7) . .
C13 N2 N3' 105.5(8) . .
N3 N2 Zn1 122.9(4) . .
C13 N2 Zn1 126.0(4) . .
N3' N2 Zn1 112.1(7) . .
N1 C13 N2 108.0 . .
N1 C13 H13 126.0 . .
N2 C13 H13 126.0 . .
N3 N3' C14 65.1(14) . .
N3 N3' N2 62.0(13) . .
C14 N3' N2 92.8(10) . .
C21 N4 C22 109.3(10) . .
C21 N4 C19 127.2(9) . .
C22 N4 C19 123.3(10) . .
N5 N5' C21 82(4) . .
N5 N5' N6' 6(4) . .
C21 N5' N6' 77(3) . .
N5 N5' N6 9(4) . .
C21 N5' N6 86(2) . .
N6' N5' N6 13(2) . .
N5' N5 N6' 170(6) . .
N5' N5 N6 166(5) . .
N6' N5 N6 20(4) . .
N5' N5 C21 71(4) . .
N6' N5 C21 100(4) . .
N6 N5 C21 114.3(17) . .
N5 N6' C22 139(7) . .
N5 N6' N5' 4(3) . .
C22 N6' N5' 135(5) . .
N5 N6' C21 51(3) . .
C22 N6' C21 90(3) . .
N5' N6' C21 47(3) . .
C22 N6 N5 106.0(14) . .
C22 N6 N5' 107.9(17) . .
N5 N6 N5' 4.8(18) . .
C30 N7 C29 104.0(6) . .
C30 N7 C27 126.7(6) . .
C29 N7 C27 129.1(6) . .
C29 N8 N9 105.0(6) . .
C30 N9 N8 108.2(6) . .
C30 N9 Zn1 126.7(5) . 1_656
N8 N9 Zn1 124.8(5) . 1_656
C7 O1 C4 118.9(5) . .
C15 O2 C5 116.4(5) . .
C23 O3 C6 117.6(5) . .
C31 O4 Zn1 118.6(6) . .
O5' O5 O5'' 172(6) . .
O5' O5 C31 96(4) . .
O5'' O5 C31 82(3) . .
O5 O5' O5'' 4(3) . .
O5 O5' C31 60(4) . .
O5'' O5' C31 59.4(15) . .
O5 O5'' O5' 4(3) . .
O5 O5'' C31 68(3) . .
O5' O5'' C31 67.0(17) . .
C35 O6 Zn1 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.912(5) .
Zn1 O4 1.957(5) .
Zn1 N9 1.999(6) 1_454
Zn1 N2 2.022(6) .
C1 C2 1.388(9) .
C1 C3 1.402(9) 2_767
C1 C4 1.508(9) .
C2 C3 1.398(9) .
C2 C5 1.523(9) .
C3 C1 1.402(9) 2_767
C3 C6 1.507(9) .
C4 O1 1.435(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O2 1.444(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O3 1.444(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.343(6) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C11 N1 1.449(7) .
C12 H12 0.9300 .
C9' C10' 1.45(4) .
C15 O2 1.372(7) .
C15 C16 1.381(10) .
C15 C20 1.384(10) .
C16 C17 1.397(10) .
C16 H16 0.9300 .
C17 C18 1.368(12) .
C17 H17 0.9300 .
C18 C19 1.368(12) .
C18 H18 0.9300 .
C19 C20 1.397(9) .
C19 N4 1.424(11) .
C20 H20 0.9300 .
C21 N5' 1.37(4) .
C21 N4 1.349(15) .
C21 N5 1.43(2) .
C21 N6' 1.81(6) .
C22 N6 1.33(3) .
C22 N6' 1.33(7) .
C22 N4 1.395(12) .
C23 O3 1.364(7) .
C23 C24 1.352(10) .
C23 C28 1.394(9) .
C24 C25 1.383(11) .
C24 H24 0.9300 .
C25 C26 1.380(11) .
C25 H25 0.9300 .
C26 C27 1.352(10) .
C26 H26 0.9300 .
C27 C28 1.375(9) .
C27 N7 1.445(8) .
C28 H28 0.9300 .
C29 N8 1.301(9) .
C29 N7 1.345(9) .
C29 H29 0.9300 .
C30 N9 1.314(9) .
C30 N7 1.327(9) .
C30 H30 0.9300 .
C31 O5 1.221(19) .
C31 O4 1.252(10) .
C31 O5'' 1.31(2) .
C31 O5' 1.40(3) .
C31 C33 1.528(11) .
C32 C34 1.381(11) 2_866
C32 C33 1.367(12) .
C32 H32 0.9300 .
C33 C34 1.353(11) .
C34 C32 1.381(11) 2_866
C34 H34 0.9300 .
C35 O7 1.206(8) .
C35 O6 1.263(8) .
C35 C37 1.503(10) .
C36 C38 1.399(10) 2_755
C36 C37 1.386(9) .
C36 H36 0.9300 .
C37 C38 1.374(9) .
C38 C36 1.399(10) 2_755
C38 H38 0.9300 .
N1 C13 1.339(4) .
N1 C14 1.339(4) .
C14 N3 1.339(4) .
C14 N3' 1.476(18) .
N3 N3' 0.667(18) .
N3 N2 1.339(4) .
N2 C13 1.339(4) .
N2 N3' 1.516(17) .
C13 H13 0.9300 .
N5' N5 0.65(3) .
N5' N6' 1.54(7) .
N5' N6 1.92(4) .
N5 N6' 0.89(7) .
N5 N6 1.28(4) .
N8 N9 1.359(8) .
N9 Zn1 1.999(6) 1_656
O5 O5' 0.56(3) .
O5 O5'' 0.66(2) .
O5' O5'' 1.22(3) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 C1 C2 C3 -2.5(10) 2_767 .
C4 C1 C2 C3 174.2(6) . .
C3 C1 C2 C5 174.0(6) 2_767 .
C4 C1 C2 C5 -9.3(9) . .
C1 C2 C3 C1 2.5(10) . 2_767
C5 C2 C3 C1 -174.0(6) . 2_767
C1 C2 C3 C6 -173.8(6) . .
C5 C2 C3 C6 9.7(9) . .
C2 C1 C4 O1 -117.4(6) . .
C3 C1 C4 O1 59.3(7) 2_767 .
C3 C2 C5 O2 -112.9(7) . .
C1 C2 C5 O2 70.7(8) . .
C2 C3 C6 O3 55.8(8) . .
C1 C3 C6 O3 -120.5(6) 2_767 .
O1 C7 C8 C9 -170.6(7) . .
C12 C7 C8 C9 0.0 . .
C7 C8 C9 C10 0.0 . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 N1 -177.1(7) . .
C10 C11 C12 C7 0.0 . .
N1 C11 C12 C7 177.2(6) . .
O1 C7 C12 C11 171.6(6) . .
C8 C7 C12 C11 0.0 . .
O2 C15 C16 C17 -175.0(7) . .
C20 C15 C16 C17 1.9(11) . .
C15 C16 C17 C18 -0.8(13) . .
C16 C17 C18 C19 -1.0(13) . .
C17 C18 C19 C20 1.6(13) . .
C17 C18 C19 N4 -179.9(8) . .
O2 C15 C20 C19 175.9(6) . .
C16 C15 C20 C19 -1.4(10) . .
C18 C19 C20 C15 -0.5(11) . .
N4 C19 C20 C15 -178.9(7) . .
O3 C23 C24 C25 -179.2(9) . .
C28 C23 C24 C25 0.5(14) . .
C23 C24 C25 C26 0.1(17) . .
C24 C25 C26 C27 -0.9(17) . .
C25 C26 C27 C28 1.1(15) . .
C25 C26 C27 N7 -174.9(9) . .
C26 C27 C28 C23 -0.5(12) . .
N7 C27 C28 C23 175.5(6) . .
O3 C23 C28 C27 179.4(6) . .
C24 C23 C28 C27 -0.3(11) . .
C34 C32 C33 C34 0.0(19) 2_866 .
C34 C32 C33 C31 177.7(10) 2_866 .
O5 C31 C33 C34 -178.0(16) . .
O4 C31 C33 C34 -1.4(15) . .
O5'' C31 C33 C34 147.6(16) . .
O5' C31 C33 C34 -152.7(16) . .
O5 C31 C33 C32 4(2) . .
O4 C31 C33 C32 -179.1(10) . .
O5'' C31 C33 C32 -30(2) . .
O5' C31 C33 C32 29.6(19) . .
C32 C33 C34 C32 0.0(19) . 2_866
C31 C33 C34 C32 -177.7(10) . 2_866
C38 C36 C37 C38 0.6(12) 2_755 .
C38 C36 C37 C35 179.4(6) 2_755 .
O7 C35 C37 C36 -168.5(8) . .
O6 C35 C37 C36 10.5(10) . .
O7 C35 C37 C38 10.3(11) . .
O6 C35 C37 C38 -170.7(7) . .
C36 C37 C38 C36 -0.6(12) . 2_755
C35 C37 C38 C36 -179.4(6) . 2_755
C12 C11 N1 C13 122.1(5) . .
C10 C11 N1 C13 -60.8(7) . .
C12 C11 N1 C14 -58.8(8) . .
C10 C11 N1 C14 118.3(7) . .
C13 N1 C14 N3 0.0 . .
C11 N1 C14 N3 -179.1(8) . .
C13 N1 C14 N3' -28.1(8) . .
C11 N1 C14 N3' 152.7(10) . .
N1 C14 N3 N3' -91.4(16) . .
N1 C14 N3 N2 0.0 . .
N3' C14 N3 N2 91.4(16) . .
N3' N3 N2 C13 88.6(17) . .
C14 N3 N2 C13 0.0 . .
C14 N3 N2 N3' -88.6(17) . .
N3' N3 N2 Zn1 -72.6(17) . .
C14 N3 N2 Zn1 -161.2(5) . .
O6 Zn1 N2 N3 -107.2(4) . .
O4 Zn1 N2 N3 146.3(4) . .
N9 Zn1 N2 N3 23.6(5) 1_454 .
O6 Zn1 N2 C13 95.1(5) . .
O4 Zn1 N2 C13 -11.4(5) . .
N9 Zn1 N2 C13 -134.1(5) 1_454 .
O6 Zn1 N2 N3' -134.1(8) . .
O4 Zn1 N2 N3' 119.3(8) . .
N9 Zn1 N2 N3' -3.3(8) 1_454 .
C14 N1 C13 N2 0.0 . .
C11 N1 C13 N2 179.2(7) . .
N3 N2 C13 N1 0.0 . .
N3' N2 C13 N1 27.2(7) . .
Zn1 N2 C13 N1 160.4(5) . .
N2 N3 N3' C14 -107.96(6) . .
C14 N3 N3' N2 107.96(6) . .
N1 C14 N3' N3 97.2(15) . .
N1 C14 N3' N2 39.9(10) . .
N3 C14 N3' N2 -57.3(11) . .
C13 N2 N3' N3 -99.4(15) . .
Zn1 N2 N3' N3 120.1(15) . .
N3 N2 N3' C14 59.7(12) . .
C13 N2 N3' C14 -39.6(10) . .
Zn1 N2 N3' C14 179.8(6) . .
N5' C21 N4 C22 -3(3) . .
N5 C21 N4 C22 1.9(14) . .
N6' C21 N4 C22 6(2) . .
N5' C21 N4 C19 173(2) . .
N5 C21 N4 C19 177.8(10) . .
N6' C21 N4 C19 -178(2) . .
N6 C22 N4 C21 2.1(15) . .
N6' C22 N4 C21 -8(3) . .
N6 C22 N4 C19 -174.0(11) . .
N6' C22 N4 C19 176(3) . .
C18 C19 N4 C21 132.7(11) . .
C20 C19 N4 C21 -48.8(13) . .
C18 C19 N4 C22 -51.9(12) . .
C20 C19 N4 C22 126.6(10) . .
N4 C21 N5' N5 10(6) . .
N6' C21 N5' N5 0(4) . .
N4 C21 N5' N6' 11(4) . .
N5 C21 N5' N6' 0(4) . .
N4 C21 N5' N6 2(3) . .
N5 C21 N5' N6 -9(3) . .
N6' C21 N5' N6 -9(3) . .
C21 N5' N5 N6' 0(40) . .
N6 N5' N5 N6' 114(48) . .
C21 N5' N5 N6 -113(20) . .
N6' N5' N5 N6 -114(49) . .
N6' N5' N5 C21 0(40) . .
N6 N5' N5 C21 113(20) . .
N4 C21 N5 N5' -172(5) . .
N6' C21 N5 N5' 180(7) . .
N5' C21 N5 N6' -180(7) . .
N4 C21 N5 N6' 9(5) . .
N5' C21 N5 N6 166(6) . .
N4 C21 N5 N6 -5.8(19) . .
N6' C21 N5 N6 -14(5) . .
N5' N5 N6' C22 -24(46) . .
N6 N5 N6' C22 116(19) . .
C21 N5 N6' C22 -23(10) . .
N6 N5 N6' N5' 139(35) . .
C21 N5 N6' N5' 0(39) . .
N5' N5 N6' C21 0(39) . .
N6 N5 N6' C21 139(13) . .
N6 C22 N6' N5 -131(15) . .
N4 C22 N6' N5 24(9) . .
N6 C22 N6' N5' -134(13) . .
N4 C22 N6' N5' 21(6) . .
N6 C22 N6' C21 -149(9) . .
N4 C22 N6' C21 6(2) . .
C21 N5' N6' N5 -179(100) . .
N6 N5' N6' N5 -43(37) . .
N5 N5' N6' C22 158(42) . .
C21 N5' N6' C22 -21(6) . .
N6 N5' N6' C22 115(17) . .
N5 N5' N6' C21 179(100) . .
N6 N5' N6' C21 137(13) . .
N5' C21 N6' N5 0(4) . .
N4 C21 N6' N5 -171(5) . .
N5' C21 N6' C22 165(5) . .
N4 C21 N6' C22 -6(2) . .
N5 C21 N6' C22 165(7) . .
N4 C21 N6' N5' -171(3) . .
N5 C21 N6' N5' 0(4) . .
N6' C22 N6 N5 21(7) . .
N4 C22 N6 N5 -5.6(18) . .
N6' C22 N6 N5' 26(8) . .
N4 C22 N6 N5' -1.0(19) . .
N5' N5 N6 C22 115(20) . .
N6' N5 N6 C22 -38(14) . .
C21 N5 N6 C22 7(2) . .
N6' N5 N6 N5' -153(24) . .
C21 N5 N6 N5' -108(21) . .
N5 N5' N6 C22 -66(21) . .
C21 N5' N6 C22 0(2) . .
N6' N5' N6 C22 -42(13) . .
C21 N5' N6 N5 66(20) . .
N6' N5' N6 N5 24(22) . .
N9 C30 N7 C29 0.4(9) . .
N9 C30 N7 C27 175.5(6) . .
N8 C29 N7 C30 0.1(9) . .
N8 C29 N7 C27 -174.8(7) . .
C28 C27 N7 C30 -145.1(8) . .
C26 C27 N7 C30 31.0(12) . .
C28 C27 N7 C29 28.7(11) . .
C26 C27 N7 C29 -155.2(9) . .
N7 C29 N8 N9 -0.5(9) . .
N7 C30 N9 N8 -0.7(10) . .
N7 C30 N9 Zn1 -174.8(5) . 1_656
C29 N8 N9 C30 0.7(9) . .
C29 N8 N9 Zn1 175.0(5) . 1_656
C8 C7 O1 C4 -24.2(8) . .
C12 C7 O1 C4 164.7(5) . .
C1 C4 O1 C7 172.4(5) . .
C16 C15 O2 C5 -23.9(10) . .
C20 C15 O2 C5 159.0(6) . .
C2 C5 O2 C15 -173.7(6) . .
C24 C23 O3 C6 -34.3(11) . .
C28 C23 O3 C6 146.0(6) . .
C3 C6 O3 C23 -158.8(6) . .
O5 C31 O4 Zn1 -11(2) . .
O5'' C31 O4 Zn1 23.7(18) . .
O5' C31 O4 Zn1 -39(2) . .
C33 C31 O4 Zn1 172.7(6) . .
O6 Zn1 O4 C31 175.2(8) . .
N9 Zn1 O4 C31 51.4(8) 1_454 .
N2 Zn1 O4 C31 -63.1(8) . .
O4 C31 O5 O5' -99(4) . .
O5'' C31 O5 O5' 173(6) . .
C33 C31 O5 O5' 78(4) . .
O4 C31 O5 O5'' 89(3) . .
O5' C31 O5 O5'' -173(6) . .
C33 C31 O5 O5'' -95(3) . .
C31 O5 O5' O5'' -75(49) . .
O5'' O5 O5' C31 75(49) . .
O4 C31 O5' O5 98(4) . .
O5'' C31 O5' O5 -5(4) . .
C33 C31 O5' O5 -114(4) . .
O5 C31 O5' O5'' 5(4) . .
O4 C31 O5' O5'' 102.1(18) . .
C33 C31 O5' O5'' -109.1(16) . .
C31 O5 O5'' O5' 76(49) . .
O5' O5 O5'' C31 -76(49) . .
C31 O5' O5'' O5 -103(49) . .
O5 O5' O5'' C31 103(49) . .
O4 C31 O5'' O5 -109(3) . .
O5' C31 O5'' O5 4(3) . .
C33 C31 O5'' O5 102(3) . .
O5 C31 O5'' O5' -4(3) . .
O4 C31 O5'' O5' -113.0(18) . .
C33 C31 O5'' O5' 98.8(19) . .
O7 C35 O6 Zn1 -2.7(11) . .
C37 C35 O6 Zn1 178.4(5) . .
O4 Zn1 O6 C35 174.5(6) . .
N9 Zn1 O6 C35 -63.4(6) 1_454 .
N2 Zn1 O6 C35 60.1(7) . .
