#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513687.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_4513687
loop_
_publ_author_name
'Deng, Mingli'
'Yang, Feilong'
'Yang, Pan'
'Li, Zhouxun'
'Sun, Jinyu'
'Yang, Yongtai'
'Chen, Zhenxia'
'Weng, Linhong'
'Ling, Yun'
'Zhou, Yaming'
_publ_section_title
;
 A Series of Metal--Organic Frameworks Built of Triazolate-Trinuclear and
 Paddlewheel Units: Solid-Solution Framework Approach for Optimizing
 CO2Adsorption and Separation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5794
_journal_paper_doi               10.1021/acs.cgd.5b01155
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H41.5 N11.5 O15 Zn5'
_chemical_formula_weight         1238.18
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4115(16)
_cell_length_b                   19.185(2)
_cell_length_c                   25.471(3)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.62
_cell_volume                     7531.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34741
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.329
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0598
_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)+(0.1442P)²+3.5743P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5230
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01155_si_002.cif
_cod_data_source_block           MAC-4-AC0.5
_cod_depositor_comments
'Adding full bibliography for 4513682--4513688.cif.'
_cod_original_cell_volume        7531.3(14)
_cod_original_formula_sum        'C39 H41.50 N11.50 O15 Zn5'
_cod_database_code               4513687
#BEGIN Tags that were not found in dictionaries:
_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   0.793
_shelx_estimated_absorpt_t_max   0.855
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.93733(4) 0.16212(3) 0.23122(2) 0.0307(2) Uani 1 1 d . . . . .
Zn2 Zn 0.97166(4) 0.03581(3) 0.45095(2) 0.0396(2) Uani 1 1 d . . . . .
Zn3 Zn 0.80809(5) 0.2500 0.30813(3) 0.0315(2) Uani 1 2 d S T P . .
N1 N 0.9245(3) 0.1309(2) 0.30655(14) 0.0339(9) Uani 1 1 d . . . . .
N2 N 0.8650(2) 0.1653(2) 0.33750(16) 0.0335(9) Uani 1 1 d . . . . .
N3 N 0.9282(3) 0.0848(2) 0.38542(16) 0.0386(10) Uani 1 1 d . . . . .
N4 N 1.0505(3) 0.2137(2) 0.21981(17) 0.0365(9) Uani 1 1 d . . . . .
N5 N 1.1821(4) 0.2500 0.1997(2) 0.0365(13) Uani 1 2 d S T P . .
N6 N 1.026(2) 0.2500 0.7124(7) 0.154(11) Uani 0.5 2 d S TU P A 1
H6A H 1.0277 0.2888 0.7293 0.184 Uiso 0.25 1 calc R U P A 1
H6B H 1.0268 0.2112 0.7293 0.184 Uiso 0.25 1 calc R U P A 1
N7 N 0.9553(19) -0.0868(16) 0.0270(17) 0.33(2) Uani 0.5 1 d D U P B 3
H7B H 1.0064 -0.0888 0.0405 0.393 Uiso 0.5 1 calc R U P B 3
H7C H 0.9430 -0.1117 -0.0001 0.393 Uiso 0.5 1 calc R U P B 3
N8 N 0.6585(6) 0.2500 0.1027(3) 0.071(2) Uani 1 2 d S T P . .
O1 O 0.9861(3) 0.12080(19) 0.49941(15) 0.0523(10) Uani 1 1 d . . . . .
O2 O 1.0236(4) 0.0657(2) 0.57236(16) 0.0685(14) Uani 1 1 d . . . . .
O3 O 0.6018(3) 0.0399(2) 0.06167(17) 0.0630(12) Uani 1 1 d . . . . .
O4 O 0.6424(3) -0.0166(2) -0.01022(17) 0.0654(12) Uani 1 1 d . . . . .
O5 O 0.8342(6) 0.1149(4) 0.1861(3) 0.162(4) Uani 1 1 d . . . . .
O6 O 0.9577(4) 0.0776(6) 0.1804(3) 0.156(4) Uani 1 1 d . . . . .
O7 O 0.8648(3) 0.2500 0.23850(17) 0.0305(10) Uani 1 2 d S T P . .
H7A H 0.8240 0.2500 0.2137 0.06(3) Uiso 1 2 d R . P . .
O8 O 0.7167(6) 0.2500 0.1825(3) 0.103(3) Uani 1 2 d S T P . .
C1 C 1.0281(5) 0.0336(3) 0.3185(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 1.0841 0.0547 0.3229 0.103 Uiso 1 1 calc R U . . .
H1B H 1.0191 0.0229 0.2821 0.103 Uiso 1 1 calc R U . . .
H1C H 1.0252 -0.0085 0.3388 0.103 Uiso 1 1 calc R U . . .
C2 C 0.9603(3) 0.0824(3) 0.33648(19) 0.0385(11) Uani 1 1 d . . . . .
C3 C 0.8691(3) 0.1358(3) 0.38382(18) 0.0378(11) Uani 1 1 d . . . . .
C4 C 0.8123(5) 0.1572(4) 0.4283(2) 0.069(2) Uani 1 1 d . . . . .
H4A H 0.7625 0.1815 0.4149 0.103 Uiso 1 1 calc R U . . .
H4B H 0.8440 0.1874 0.4514 0.103 Uiso 1 1 calc R U . . .
H4C H 0.7937 0.1166 0.4472 0.103 Uiso 1 1 calc R U . . .
C5 C 1.0069(4) 0.1187(3) 0.5471(2) 0.0474(14) Uani 1 1 d . . . . .
C6 C 1.0100(5) 0.1875(3) 0.5760(2) 0.0549(16) Uani 1 1 d . . . . .
C7 C 1.0194(7) 0.1880(4) 0.6297(3) 0.097(3) Uani 1 1 d . . . . .
H7 H 1.0247 0.1461 0.6478 0.117 Uiso 1 1 calc R U . C 1
C8 C 1.0210(10) 0.2500 0.6569(4) 0.101(4) Uani 0.5 2 d S TU P A 1
C9 C 1.0020(6) 0.2500 0.5489(3) 0.0445(18) Uani 1 2 d S T P . .
H9 H 0.9913 0.2500 0.5130 0.053 Uiso 1 2 calc R U P . .
C10 C 0.8833(6) 0.0796(4) 0.1643(3) 0.075(2) Uani 1 1 d . . . . .
C11 C 0.8561(5) 0.0373(5) 0.1171(3) 0.090(3) Uani 1 1 d . . . . .
C12 C 0.9159(8) -0.0049(11) 0.0922(6) 0.239(11) Uani 1 1 d . . . . .
H12 H 0.9726 -0.0077 0.1045 0.287 Uiso 1 1 calc R U . D 3
C13 C 0.8910(10) -0.0422(9) 0.0496(6) 0.219(8) Uani 0.5 1 d D U P B 3
C14 C 0.8068(7) -0.0357(8) 0.0298(5) 0.178(6) Uani 1 1 d . U . . .
H14 H 0.7909 -0.0612 0.0003 0.214 Uiso 1 1 calc R U . B 3
C15 C 0.7477(5) 0.0071(5) 0.0529(3) 0.091(3) Uani 1 1 d . . . . .
C16 C 0.7734(5) 0.0425(3) 0.0982(3) 0.0633(17) Uani 1 1 d . . . . .
H16 H 0.7334 0.0702 0.1159 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6567(4) 0.0108(3) 0.0329(2) 0.0538(14) Uani 1 1 d . . . . .
C18 C 1.1594(4) 0.1211(3) 0.2049(3) 0.071(2) Uani 1 1 d . . . . .
H18A H 1.1112 0.0905 0.2108 0.106 Uiso 1 1 calc R U . . .
H18B H 1.2030 0.1130 0.2312 0.106 Uiso 1 1 calc R U . . .
H18C H 1.1834 0.1123 0.1708 0.106 Uiso 1 1 calc R U . . .
C19 C 1.1296(3) 0.1946(3) 0.2079(2) 0.0388(11) Uani 1 1 d . . . . .
C20 C 0.7211(9) 0.2500 0.1387(5) 0.100(4) Uani 1 2 d S T P . .
H20 H 0.7773 0.2500 0.1253 0.120 Uiso 1 2 calc R U P . .
C21 C 0.5729(10) 0.2500 0.1136(7) 0.136(6) Uani 1 2 d S TU P . .
H21A H 0.5639 0.2648 0.1492 0.203 Uiso 0.5 1 d R U P . .
H21B H 0.5501 0.2038 0.1091 0.203 Uiso 0.5 1 d R U P . .
H21C H 0.5436 0.2814 0.0902 0.203 Uiso 0.5 1 d R U P . .
C22 C 0.6798(13) 0.2500 0.0490(6) 0.186(10) Uani 1 2 d S TU P . .
H22A H 0.6290 0.2606 0.0287 0.279 Uiso 0.5 1 calc R U P . .
H22B H 0.7014 0.2049 0.0392 0.279 Uiso 0.5 1 calc R U P . .
H22C H 0.7236 0.2845 0.0424 0.279 Uiso 0.5 1 calc R U P . .
C8' C 1.0210(10) 0.2500 0.6569(4) 0.101(4) Uani 0.5 2 d S T P A 2
H8' H 1.0231 0.2500 0.6934 0.121 Uiso 0.5 2 calc R U P A 2
C13' C 0.8910(10) -0.0422(9) 0.0496(6) 0.219(8) Uani 0.5 1 d . . P B 4
H13' H 0.9301 -0.0723 0.0334 0.263 Uiso 0.5 1 calc R U P B 4
O9 O 0.022(2) 0.2500 0.0645(10) 0.440(17) Uani 1 2 d S T P . .
H9A H 0.0057 0.2500 0.0322 0.528 Uiso 1 2 d R U P . .
H9B H -0.0198 0.2500 0.0869 0.528 Uiso 1 2 d R U P . .
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
N1 Zn1 N4 111.42(17) . .
N1 Zn1 O7 96.05(17) . .
N4 Zn1 O7 94.67(16) . .
N1 Zn1 O6 111.8(3) . .
N4 Zn1 O6 99.2(2) . .
O7 Zn1 O6 141.3(3) . .
N1 Zn1 O5 108.0(3) . .
N4 Zn1 O5 139.6(3) . .
O7 Zn1 O5 89.6(2) . .
O6 Zn1 O5 57.2(3) . .
N1 Zn1 C10 115.6(2) . .
N4 Zn1 C10 120.3(2) . .
O7 Zn1 C10 114.2(3) . .
O6 Zn1 C10 29.5(3) . .
O5 Zn1 C10 27.9(3) . .
N3 Zn2 O3 100.23(17) . 6_656
N3 Zn2 O2 102.44(17) . 5_756
O3 Zn2 O2 87.4(2) 6_656 5_756
N3 Zn2 O4 101.37(17) . 2_655
O3 Zn2 O4 158.30(17) 6_656 2_655
O2 Zn2 O4 90.0(2) 5_756 2_655
N3 Zn2 O1 99.30(16) . .
O3 Zn2 O1 87.58(18) 6_656 .
O2 Zn2 O1 158.23(17) 5_756 .
O4 Zn2 O1 86.89(19) 2_655 .
N3 Zn2 Zn2 177.69(13) . 5_756
O3 Zn2 Zn2 82.03(12) 6_656 5_756
O2 Zn2 Zn2 78.07(12) 5_756 5_756
O4 Zn2 Zn2 76.36(12) 2_655 5_756
O1 Zn2 Zn2 80.26(11) . 5_756
N5 Zn3 O7 110.4(2) 6_556 .
N5 Zn3 N2 118.44(13) 6_556 .
O7 Zn3 N2 98.17(14) . .
N5 Zn3 N2 118.44(13) 6_556 7_565
O7 Zn3 N2 98.16(14) . 7_565
N2 Zn3 N2 109.3(2) . 7_565
C2 N1 N2 106.5(4) . .
C2 N1 Zn1 135.6(3) . .
N2 N1 Zn1 117.9(3) . .
C3 N2 N1 106.1(4) . .
C3 N2 Zn3 135.4(3) . .
N1 N2 Zn3 117.9(3) . .
C3 N3 C2 104.3(4) . .
C3 N3 Zn2 126.1(3) . .
C2 N3 Zn2 128.8(3) . .
C19 N4 N4 106.2(3) . 7_565
C19 N4 Zn1 134.4(4) . .
N4 N4 Zn1 119.22(12) 7_565 .
C19 N5 C19 103.6(6) 7_565 .
C19 N5 Zn3 127.7(3) 7_565 6_656
C19 N5 Zn3 127.7(3) . 6_656
C8 N6 H6A 120.0 . .
C8 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C13 N7 H7B 120.0 . .
C13 N7 H7C 120.0 . .
H7B N7 H7C 120.0 . .
C20 N8 C21 124.7(12) . .
C20 N8 C22 120.0(13) . .
C21 N8 C22 115.3(12) . .
C5 O1 Zn2 125.6(3) . .
C5 O2 Zn2 130.2(4) . 5_756
C17 O3 Zn2 123.9(4) . 6_556
C17 O4 Zn2 131.1(4) . 2_654
C10 O5 Zn1 91.2(6) . .
C10 O6 Zn1 92.4(6) . .
Zn3 O7 Zn1 108.97(14) . 7_565
Zn3 O7 Zn1 108.97(14) . .
Zn1 O7 Zn1 112.2(2) 7_565 .
Zn3 O7 H7A 108.8 . .
Zn1 O7 H7A 108.9 7_565 .
Zn1 O7 H7A 108.9 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N3 110.9(4) . .
N1 C2 C1 124.2(5) . .
N3 C2 C1 124.8(5) . .
N2 C3 N3 112.1(4) . .
N2 C3 C4 122.5(5) . .
N3 C3 C4 125.4(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O2 C5 O1 125.8(5) . .
O2 C5 C6 117.4(5) . .
O1 C5 C6 116.7(5) . .
C7 C6 C9 119.9(6) . .
C7 C6 C5 119.5(5) . .
C9 C6 C5 120.6(5) . .
C6 C7 C8 120.5(7) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C7 119.6(10) 7_565 .
C7 C8 N6 120.2(5) 7_565 .
C7 C8 N6 120.2(5) . .
C6 C9 C6 119.4(7) . 7_565
C6 C9 H9 120.3 . .
C6 C9 H9 120.3 7_565 .
O5 C10 O6 118.2(7) . .
O5 C10 C11 121.0(8) . .
O6 C10 C11 120.8(9) . .
O5 C10 Zn1 60.9(5) . .
O6 C10 Zn1 58.1(5) . .
C11 C10 Zn1 170.8(6) . .
C16 C11 C12 120.2(7) . .
C16 C11 C10 120.1(8) . .
C12 C11 C10 119.7(8) . .
C13 C12 C11 119.2(11) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 120.3(13) . .
C12 C13 N7 116(2) . .
C14 C13 N7 123.6(19) . .
C15 C14 C13 121.4(9) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 117.4(8) . .
C14 C15 C17 120.7(6) . .
C16 C15 C17 121.7(7) . .
C11 C16 C15 121.4(7) . .
C11 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
O4 C17 O3 126.1(6) . .
O4 C17 C15 116.7(6) . .
O3 C17 C15 117.2(5) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 N5 112.0(4) . .
N4 C19 C18 124.4(5) . .
N5 C19 C18 123.6(5) . .
O8 C20 N8 130.0(15) . .
O8 C20 H20 115.0 . .
N8 C20 H20 115.0 . .
N8 C21 H21A 109.5 . .
N8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N8 C21 H21C 109.4 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N8 C22 H22A 109.5 . .
N8 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N8 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
H9A O9 H9B 114.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.020(4) .
Zn1 N4 2.026(4) .
Zn1 O7 2.031(3) .
Zn1 O6 2.100(7) .
Zn1 O5 2.160(7) .
Zn1 C10 2.471(7) .
Zn2 N3 2.030(4) .
Zn2 O3 2.032(5) 6_656
Zn2 O2 2.037(4) 5_756
Zn2 O4 2.050(4) 2_655
Zn2 O1 2.057(4) .
Zn2 Zn2 2.9823(11) 5_756
Zn3 N5 1.952(6) 6_556
Zn3 O7 1.978(4) .
Zn3 N2 1.993(4) .
Zn3 N2 1.993(4) 7_565
N1 C2 1.324(6) .
N1 N2 1.377(6) .
N2 C3 1.310(6) .
N3 C3 1.337(6) .
N3 C2 1.342(6) .
N4 C19 1.308(6) .
N4 N4 1.394(8) 7_565
N5 C19 1.352(6) 7_565
N5 C19 1.352(6) .
N5 Zn3 1.951(6) 6_656
N6 C8 1.42(2) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C13 1.430(18) .
N7 H7B 0.8600 .
N7 H7C 0.8600 .
N8 C20 1.331(14) .
N8 C21 1.348(16) .
N8 C22 1.407(17) .
O1 C5 1.257(6) .
O2 C5 1.230(7) .
O2 Zn2 2.037(4) 5_756
O3 C17 1.251(7) .
O3 Zn2 2.032(5) 6_556
O4 C17 1.238(7) .
O4 Zn2 2.050(4) 2_654
O5 C10 1.157(10) .
O6 C10 1.219(10) .
O7 Zn1 2.031(3) 7_565
O7 H7A 0.8903 .
O8 C20 1.119(13) .
C1 C2 1.476(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C4 1.489(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.512(7) .
C6 C7 1.376(9) .
C6 C9 1.389(7) .
C7 C8 1.377(9) .
C7 H7 0.9300 .
C8 C7 1.377(9) 7_565
C9 C6 1.389(7) 7_565
C9 H9 0.9300 .
C10 C11 1.509(9) .
C11 C16 1.366(11) .
C11 C12 1.383(14) .
C12 C13 1.356(15) .
C12 H12 0.9300 .
C13 C14 1.396(17) .
C14 C15 1.361(13) .
C14 H14 0.9300 .
C15 C16 1.397(8) .
C15 C17 1.493(10) .
C16 H16 0.9300 .
C18 C19 1.486(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O9 H9A 0.8596 .
O9 H9B 0.8626 .
