#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325866.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_4325866
loop_
_publ_author_name
'Ze Chang'
'Da-Shuai Zhang'
'Qiang Chen'
'Rui-Fang Li'
'Tong-Liang Hu'
'Xian-He Bu'
_publ_section_title
;
 Rational Construction of 3D Pillared Metal-Organic Frameworks: Synthesis,
 Structures, and Hydrogen Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7555
_journal_page_last               7562
_journal_paper_doi               10.1021/ic2004485
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'2(C26 H15.16 N2 O8.58 Zn2), 3(C3 H7 N O), 2(O0.50)'
_chemical_formula_sum            'C61 H51.32 N7 O21.16 Zn4'
_chemical_formula_weight         1482.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.458(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.677(10)
_cell_length_b                   13.996(5)
_cell_length_c                   19.119(8)
_cell_measurement_reflns_used    8969
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     6041(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25154
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             3025
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+56.5437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                6011
_reflns_number_total             7159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004485_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4325866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2915(3) 0.1653(5) 0.1678(4) 0.0283(14) Uani 1 1 d . . .
C2 C 0.3164(3) 0.0659(5) 0.1818(4) 0.0270(14) Uani 1 1 d . . .
C3 C 0.3768(3) 0.0565(5) 0.2066(4) 0.0306(15) Uani 1 1 d . . .
H3 H 0.3991 0.1100 0.2090 0.037 Uiso 1 1 calc R . .
C4 C 0.4038(3) -0.0322(6) 0.2278(4) 0.0380(17) Uani 1 1 d . . .
H4 H 0.4442 -0.0386 0.2454 0.046 Uiso 1 1 calc R . .
C5 C 0.3696(3) -0.1115(5) 0.2224(4) 0.0369(16) Uani 1 1 d . . .
H5 H 0.3876 -0.1708 0.2387 0.044 Uiso 1 1 calc R . .
C6 C 0.3086(3) -0.1035(5) 0.1928(4) 0.0283(14) Uani 1 1 d . . .
C7 C 0.2806(3) -0.0131(4) 0.1725(3) 0.0230(12) Uani 1 1 d . . .
C8 C 0.2755(3) -0.1955(6) 0.1848(5) 0.0391(17) Uani 1 1 d . . .
C9 C 0.2161(2) -0.0298(4) 0.2691(4) 0.0221(12) Uani 1 1 d . . .
C10 C 0.1846(3) -0.0066(5) 0.1819(4) 0.0305(15) Uani 1 1 d . . .
C11 C 0.1233(3) 0.0071(5) 0.1469(4) 0.0343(16) Uani 1 1 d . . .
H11 H 0.1040 -0.0017 0.1770 0.041 Uiso 1 1 calc R . .
C12 C 0.0914(3) 0.0333(6) 0.0682(4) 0.0424(19) Uani 1 1 d . . .
H12 H 0.0507 0.0428 0.0450 0.051 Uiso 1 1 calc R . .
C13 C 0.1208(3) 0.0454(6) 0.0241(4) 0.0410(18) Uani 1 1 d . . .
H13 H 0.0996 0.0655 -0.0285 0.049 Uiso 1 1 calc R . .
C14 C 0.1816(3) 0.0280(5) 0.0569(4) 0.0299(14) Uani 1 1 d . . .
C15 C 0.2146(3) 0.0017(5) 0.1371(4) 0.0258(13) Uani 1 1 d . . .
C16 C 0.2095(3) 0.0386(6) 0.0029(4) 0.0334(15) Uani 1 1 d . . .
C17 C 0.1466(3) 0.4066(7) -0.0108(4) 0.046(2) Uani 1 1 d . . .
H17 H 0.1658 0.4446 -0.0315 0.055 Uiso 1 1 calc R . .
C18 C 0.0853(3) 0.4123(7) -0.0463(4) 0.047(2) Uani 1 1 d . . .
H18 H 0.0645 0.4552 -0.0875 0.056 Uiso 1 1 calc R . .
C19 C 0.0560(3) 0.3533(5) -0.0192(4) 0.0378(17) Uani 1 1 d . . .
C20 C 0.0902(3) 0.2972(7) 0.0478(6) 0.068(3) Uani 1 1 d . . .
H20 H 0.0723 0.2601 0.0707 0.082 Uiso 1 1 calc R . .
C21 C 0.1514(3) 0.2978(6) 0.0795(6) 0.058(3) Uani 1 1 d . . .
H21 H 0.1739 0.2593 0.1233 0.069 Uiso 1 1 calc R . .
C22 C -0.1014(3) 0.2694(6) -0.1019(6) 0.058(3) Uani 1 1 d . . .
H22 H -0.1210 0.2115 -0.1088 0.070 Uiso 1 1 calc R . .
C23 C -0.0406(3) 0.2693(6) -0.0664(7) 0.070(3) Uani 1 1 d . . .
H23 H -0.0200 0.2121 -0.0487 0.084 Uiso 1 1 calc R . .
C24 C -0.0095(3) 0.3544(6) -0.0566(5) 0.0400(17) Uani 1 1 d . . .
C25 C -0.0428(3) 0.4364(5) -0.0841(4) 0.0308(14) Uani 1 1 d . . .
H25 H -0.0244 0.4946 -0.0813 0.037 Uiso 1 1 calc R . .
C26 C -0.1039(3) 0.4315(5) -0.1162(4) 0.0320(15) Uani 1 1 d . . .
H26 H -0.1254 0.4881 -0.1310 0.038 Uiso 1 1 calc R . .
C27 C 0.0089(10) 0.1655(16) 0.3578(16) 0.233(11) Uani 1 1 d DU A .
H27A H -0.0217 0.2066 0.3561 0.349 Uiso 1 1 calc R . .
H27B H 0.0159 0.1145 0.3949 0.349 Uiso 1 1 calc R . .
H27C H -0.0034 0.1393 0.3058 0.349 Uiso 1 1 calc R . .
C28 C 0.1025(17) 0.148(3) 0.363(3) 0.125(12) Uani 0.47(3) 1 d PU A 1
H28A H 0.1437 0.1654 0.3910 0.188 Uiso 0.47(3) 1 calc PR A 1
H28B H 0.0892 0.1501 0.3065 0.188 Uiso 0.47(3) 1 calc PR A 1
H28C H 0.0972 0.0852 0.3778 0.188 Uiso 0.47(3) 1 calc PR A 1
C28' C 0.1322(15) 0.197(3) 0.426(2) 0.125(10) Uani 0.53(3) 1 d PU A 2
H28D H 0.1551 0.2533 0.4494 0.188 Uiso 0.53(3) 1 calc PR A 2
H28E H 0.1427 0.1710 0.3878 0.188 Uiso 0.53(3) 1 calc PR A 2
H28F H 0.1403 0.1502 0.4668 0.188 Uiso 0.53(3) 1 calc PR A 2
C29 C 0.0620(6) 0.3178(12) 0.3964(8) 0.112(5) Uani 1 1 d U A .
H29 H 0.0982 0.3496 0.4196 0.135 Uiso 1 1 calc R . .
C30 C 0.4661(9) 0.281(2) 0.1847(14) 0.099(9) Uani 0.50 1 d P . .
H30A H 0.4248 0.2932 0.1658 0.148 Uiso 0.50 1 d PR . .
H30B H 0.4755 0.2916 0.1423 0.148 Uiso 0.50 1 d PR . .
H30C H 0.4749 0.2159 0.2024 0.148 Uiso 0.50 1 d PR . .
C31 C 0.5616(7) 0.3447(18) 0.2886(12) 0.072(7) Uani 0.50 1 d P . .
H31A H 0.5758 0.3922 0.3298 0.108 Uiso 0.50 1 d PR . .
H31B H 0.5754 0.2828 0.3118 0.108 Uiso 0.50 1 d PR . .
H31C H 0.5761 0.3585 0.2518 0.108 Uiso 0.50 1 d PR . .
C32 C 0.4707(11) 0.392(3) 0.2802(19) 0.152(17) Uani 0.50 1 d P . .
H32A H 0.4284 0.3855 0.2538 0.182 Uiso 0.50 1 d PR . .
N1 N 0.1795(2) 0.3514(4) 0.0499(3) 0.0314(13) Uani 1 1 d . . .
N2 N -0.1333(2) 0.3493(4) -0.1270(3) 0.0291(12) Uani 1 1 d . . .
N3 N 0.0650(6) 0.2222(11) 0.3838(9) 0.146(5) Uani 1 1 d DU . .
N4 N 0.5000 0.3439(8) 0.2500 0.049(2) Uani 1 2 d S . .
O1 O 0.2988(2) 0.2163(3) 0.1188(3) 0.0329(11) Uani 1 1 d . . .
O2 O 0.26511(19) 0.1937(3) 0.2043(3) 0.0300(10) Uani 1 1 d . . .
O3 O 0.26173(18) 0.0160(3) 0.3162(3) 0.0296(10) Uani 1 1 d . . .
O4 O 0.19276(18) -0.0948(3) 0.2909(3) 0.0304(10) Uani 1 1 d . . .
O5 O 0.3040(2) -0.2690(4) 0.2173(4) 0.0479(14) Uani 1 1 d . . .
O6 O 0.2208(2) -0.1960(4) 0.1451(4) 0.0607(18) Uani 1 1 d . . .
O7 O 0.2470(2) -0.0176(4) 0.0061(3) 0.0390(12) Uani 1 1 d . . .
O8 O 0.1901(2) 0.1119(4) -0.0430(3) 0.0397(12) Uani 1 1 d . . .
O9 O 0.4972(7) 0.4441(16) 0.3426(11) 0.123(8) Uani 0.50 1 d P . .
O10 O 0.0205(3) 0.3659(7) 0.3822(5) 0.091(3) Uani 1 1 d . . .
O1W O 0.2831(5) 0.1459(8) 0.4388(6) 0.064(3) Uani 0.58 1 d P . .
H1WA H 0.2684 0.1854 0.4583 0.076 Uiso 0.58 1 d PR . .
H1WB H 0.2697 0.0985 0.4530 0.076 Uiso 0.58 1 d PR . .
O2W O 0.2808(8) 0.2163(14) 0.5222(9) 0.106(6) Uani 0.50 1 d P . .
Zn1 Zn 0.26893(3) 0.35020(6) 0.10158(4) 0.0258(2) Uani 1 1 d . . .
Zn2 Zn 0.27588(3) 0.15694(6) 0.31568(5) 0.0368(2) Uani 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'
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
O2 C1 O1 123.2(6) . .
O2 C1 C2 119.7(6) . .
O1 C1 C2 117.0(6) . .
C7 C2 C3 121.9(6) . .
C7 C2 C1 120.8(5) . .
C3 C2 C1 117.3(6) . .
C4 C3 C2 120.3(6) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 120.7(6) . .
C5 C6 C8 116.2(6) . .
C7 C6 C8 123.1(6) . .
C2 C7 C6 117.0(6) . .
C2 C7 C15 118.7(6) . .
C6 C7 C15 124.2(6) . .
O6 C8 O5 121.9(7) . .
O6 C8 C6 119.0(7) . .
O5 C8 C6 119.1(7) . .
O6 C8 Zn2 62.7(4) . 4_545
O5 C8 Zn2 59.5(4) . 4_545
C6 C8 Zn2 174.9(5) . 4_545
O3 C9 O4 123.8(6) . .
O3 C9 C10 120.6(5) . .
O4 C9 C10 115.6(5) . .
C11 C10 C15 121.1(6) . .
C11 C10 C9 116.6(5) . .
C15 C10 C9 122.3(5) . .
C12 C11 C10 120.4(6) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.0(6) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C12 C13 C14 121.4(7) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C15 119.9(6) . .
C13 C14 C16 117.8(6) . .
C15 C14 C16 122.3(6) . .
C14 C15 C10 117.9(5) . .
C14 C15 C7 119.4(5) . .
C10 C15 C7 122.6(6) . .
O7 C16 O8 126.0(6) . .
O7 C16 C14 121.3(7) . .
O8 C16 C14 112.7(6) . .
N1 C17 C18 124.6(7) . .
N1 C17 H17 117.7 . .
C18 C17 H17 117.7 . .
C19 C18 C17 118.6(7) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C18 C19 C20 117.7(6) . .
C18 C19 C24 120.8(7) . .
C20 C19 C24 121.3(7) . .
C21 C20 C19 118.8(8) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
N1 C21 C20 123.0(7) . .
N1 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
N2 C22 C23 122.5(7) . .
N2 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
C22 C23 C24 120.5(8) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 116.7(6) . .
C25 C24 C19 123.2(7) . .
C23 C24 C19 120.1(7) . .
C24 C25 C26 119.5(6) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N2 C26 C25 123.2(6) . .
N2 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 H28A 109.5 . .
N3 C28 H28B 109.5 . .
N3 C28 H28C 109.5 . .
N3 C28' H28D 109.5 . .
N3 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
N3 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
O10 C29 N3 129.7(17) . .
O10 C29 H29 115.1 . .
N3 C29 H29 115.1 . .
C31 C30 N4 59.1(12) 2_655 .
C31 C30 H30A 49.6 2_655 .
N4 C30 H30A 108.7 . .
C31 C30 H30B 126.3 2_655 .
N4 C30 H30B 110.3 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 123.9 2_655 .
N4 C30 H30C 109.4 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C30 119.5(19) 2_655 2_655
C32 C31 N4 58.0(12) 2_655 .
C30 C31 N4 62.4(12) 2_655 .
C32 C31 H31A 106.2 2_655 .
C30 C31 H31A 101.9 2_655 .
N4 C31 H31A 109.4 . .
C32 C31 H31B 144.4 2_655 .
C30 C31 H31B 52.4 2_655 .
N4 C31 H31B 108.4 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 57.1 2_655 .
C30 C31 H31C 148.1 2_655 .
N4 C31 H31C 110.6 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O9 C32 N4 122(2) . .
O9 C32 C31 174(3) . 2_655
N4 C32 C31 62.6(15) . 2_655
O9 C32 H32A 120.5 . .
N4 C32 H32A 117.2 . .
C31 C32 H32A 54.8 2_655 .
C17 N1 C21 117.0(6) . .
C17 N1 Zn1 122.7(5) . .
C21 N1 Zn1 120.3(5) . .
C22 N2 C26 117.4(6) . .
C22 N2 Zn2 120.2(5) . 8_455
C26 N2 Zn2 122.3(5) . 8_455
C29 N3 C27 116.6(14) . .
C29 N3 C28' 106(2) . .
C27 N3 C28' 134(2) . .
C29 N3 C28 140.5(19) . .
C27 N3 C28 100(2) . .
C28' N3 C28 47.8(15) . .
C32 N4 C32 119(4) . 2_655
C32 N4 C31 59.4(15) . 2_655
C32 N4 C31 120.1(16) 2_655 2_655
C32 N4 C31 120.1(16) . .
C32 N4 C31 59.4(15) 2_655 .
C31 N4 C31 179(2) 2_655 .
C32 N4 C30 99.5(19) . 2_655
C32 N4 C30 117.1(16) 2_655 2_655
C31 N4 C30 122.1(13) 2_655 2_655
C31 N4 C30 58.5(12) . 2_655
C32 N4 C30 117.1(16) . .
C32 N4 C30 99.5(19) 2_655 .
C31 N4 C30 58.5(12) 2_655 .
C31 N4 C30 122.1(13) . .
C30 N4 C30 104(3) 2_655 .
C1 O1 Zn1 118.3(4) . .
C1 O2 Zn2 130.7(4) . .
C9 O3 Zn2 127.3(4) . .
C9 O4 Zn1 123.2(4) . 4_545
C8 O5 Zn2 90.0(5) . 4_545
C8 O6 Zn2 87.0(5) . 4_545
C16 O8 Zn1 118.1(5) . 7
H1WA O1W Zn2 125.2 . .
Zn2 O1W H1WA 125.2 . .
H1WA O1W H1WB 91.9 . .
Zn2 O1W H1WB 122.6 . .
H1WA O1W H1WB 91.9 . .
O2W O2W H1WA 87.6 7_556 .
O8 Zn1 O4 111.0(2) 7 4
O8 Zn1 O1 94.7(2) 7 .
O4 Zn1 O1 103.6(2) 4 .
O8 Zn1 N1 121.2(2) 7 .
O4 Zn1 N1 113.2(2) 4 .
O1 Zn1 N1 110.3(2) . .
O3 Zn2 N2 96.8(2) . 8_556
O3 Zn2 O2 108.19(18) . .
N2 Zn2 O2 96.9(2) 8_556 .
O3 Zn2 O5 109.40(19) . 4
N2 Zn2 O5 151.2(2) 8_556 4
O2 Zn2 O5 86.3(2) . 4
O3 Zn2 O6 154.8(2) . 4
N2 Zn2 O6 90.5(2) 8_556 4
O2 Zn2 O6 94.8(2) . 4
O5 Zn2 O6 60.7(2) 4 4
O3 Zn2 O1W 81.6(3) . .
N2 Zn2 O1W 86.1(3) 8_556 .
O2 Zn2 O1W 169.2(3) . .
O5 Zn2 O1W 86.1(3) 4 .
O6 Zn2 O1W 74.8(3) 4 .
O3 Zn2 C8 136.9(2) . 4
N2 Zn2 C8 120.8(2) 8_556 4
O2 Zn2 C8 88.8(2) . 4
O5 Zn2 C8 30.5(2) 4 4
O6 Zn2 C8 30.3(2) 4 4
O1W Zn2 C8 80.8(3) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.245(7) .
C1 O1 1.261(8) .
C1 C2 1.502(9) .
C2 C7 1.394(8) .
C2 C3 1.395(8) .
C3 C4 1.384(10) .
C3 H3 0.9300 .
C4 C5 1.387(10) .
C4 H4 0.9300 .
C5 C6 1.392(9) .
C5 H5 0.9300 .
C6 C7 1.416(9) .
C6 C8 1.511(9) .
C7 C15 1.509(8) .
C8 O6 1.238(9) .
C8 O5 1.243(9) .
C9 O3 1.259(7) .
C9 O4 1.265(7) .
C9 C10 1.502(9) .
C10 C11 1.401(9) .
C10 C15 1.402(8) .
C11 C12 1.376(9) .
C11 H11 0.9300 .
C12 C13 1.385(9) .
C12 H12 0.9300 .
C13 C14 1.400(9) .
C13 H13 0.9300 .
C14 C15 1.402(9) .
C14 C16 1.518(9) .
C16 O7 1.221(8) .
C16 O8 1.287(9) .
C17 N1 1.313(9) .
C17 C18 1.389(9) .
C17 H17 0.9300 .
C18 C19 1.374(10) .
C18 H18 0.9300 .
C19 C20 1.399(11) .
C19 C24 1.483(9) .
C20 C21 1.389(10) .
C20 H20 0.9300 .
C21 N1 1.339(9) .
C21 H21 0.9300 .
C22 N2 1.334(9) .
C22 C23 1.373(10) .
C22 H22 0.9300 .
C23 C24 1.395(11) .
C23 H23 0.9300 .
C24 C25 1.376(10) .
C25 C26 1.386(9) .
C25 H25 0.9300 .
C26 N2 1.337(8) .
C26 H26 0.9300 .
C27 N3 1.51(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N3 1.59(4) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C28' N3 1.56(3) .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29 O10 1.178(12) .
C29 N3 1.37(2) .
C29 H29 0.9300 .
C30 C31 1.38(3) 2_655
C30 N4 1.43(2) .
C30 H30A 0.9600 .
C30 H30B 0.9599 .
C30 H30C 0.9599 .
C31 C32 1.35(3) 2_655
C31 N4 1.390(17) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O9 1.28(3) .
C32 N4 1.33(2) .
C32 H32A 0.9600 .
N1 Zn1 2.021(5) .
N2 Zn2 2.052(5) 8_455
O1 Zn1 1.992(5) .
O2 Zn2 2.078(5) .
O3 Zn2 2.007(5) .
O8 Zn1 1.940(5) 7
O1W H1WA 0.8501 .
O1W Zn2 2.276(9) .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
O2W O2W 1.68(3) 7_556
O2W H1WA 1.1874 .
Zn1 O8 1.940(5) 7
Zn1 O4 1.964(4) 4
Zn2 O5 2.109(6) 4
Zn2 O6 2.179(6) 4
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
O2 C1 C2 C7 54.6(9) . .
O1 C1 C2 C7 -125.5(7) . .
O2 C1 C2 C3 -123.4(7) . .
O1 C1 C2 C3 56.5(8) . .
C7 C2 C3 C4 -4.1(10) . .
C1 C2 C3 C4 173.9(6) . .
C2 C3 C4 C5 1.3(11) . .
C3 C4 C5 C6 2.9(11) . .
C4 C5 C6 C7 -4.3(10) . .
C4 C5 C6 C8 176.2(7) . .
C3 C2 C7 C6 2.6(9) . .
C1 C2 C7 C6 -175.3(6) . .
C3 C2 C7 C15 -173.5(6) . .
C1 C2 C7 C15 8.6(9) . .
C5 C6 C7 C2 1.5(9) . .
C8 C6 C7 C2 -179.1(6) . .
C5 C6 C7 C15 177.4(6) . .
C8 C6 C7 C15 -3.2(10) . .
C5 C6 C8 O6 -166.1(7) . .
C7 C6 C8 O6 14.5(11) . .
C5 C6 C8 O5 12.9(10) . .
C7 C6 C8 O5 -166.6(7) . .
O3 C9 C10 C11 -130.0(7) . .
O4 C9 C10 C11 47.9(9) . .
O3 C9 C10 C15 49.6(9) . .
O4 C9 C10 C15 -132.4(7) . .
C15 C10 C11 C12 -3.0(12) . .
C9 C10 C11 C12 176.7(7) . .
C10 C11 C12 C13 0.4(12) . .
C11 C12 C13 C14 2.4(13) . .
C12 C13 C14 C15 -2.8(12) . .
C12 C13 C14 C16 177.1(8) . .
C13 C14 C15 C10 0.3(10) . .
C16 C14 C15 C10 -179.6(6) . .
C13 C14 C15 C7 -177.6(6) . .
C16 C14 C15 C7 2.5(10) . .
C11 C10 C15 C14 2.6(10) . .
C9 C10 C15 C14 -177.1(6) . .
C11 C10 C15 C7 -179.6(6) . .
C9 C10 C15 C7 0.8(10) . .
C2 C7 C15 C14 67.9(8) . .
C6 C7 C15 C14 -107.9(8) . .
C2 C7 C15 C10 -109.9(7) . .
C6 C7 C15 C10 74.3(9) . .
C13 C14 C16 O7 -139.7(7) . .
C15 C14 C16 O7 40.2(10) . .
C13 C14 C16 O8 41.5(9) . .
C15 C14 C16 O8 -138.6(7) . .
N1 C17 C18 C19 -3.2(14) . .
C17 C18 C19 C20 5.9(13) . .
C17 C18 C19 C24 -178.2(8) . .
C18 C19 C20 C21 -5.2(14) . .
C24 C19 C20 C21 179.0(9) . .
C19 C20 C21 N1 1.5(16) . .
N2 C22 C23 C24 -1.5(17) . .
C22 C23 C24 C25 0.0(15) . .
C22 C23 C24 C19 -179.1(9) . .
C18 C19 C24 C25 -36.9(12) . .
C20 C19 C24 C25 138.9(9) . .
C18 C19 C24 C23 142.1(10) . .
C20 C19 C24 C23 -42.2(13) . .
C23 C24 C25 C26 2.9(12) . .
C19 C24 C25 C26 -178.1(7) . .
C24 C25 C26 N2 -4.6(11) . .
C18 C17 N1 C21 -0.6(13) . .
C18 C17 N1 Zn1 -177.6(7) . .
C20 C21 N1 C17 1.4(14) . .
C20 C21 N1 Zn1 178.5(8) . .
C23 C22 N2 C26 0.0(14) . .
C23 C22 N2 Zn2 177.1(8) . 8_455
C25 C26 N2 C22 3.1(11) . .
C25 C26 N2 Zn2 -174.0(5) . 8_455
O10 C29 N3 C27 -9(2) . .
O10 C29 N3 C28' -171.8(16) . .
O10 C29 N3 C28 147(3) . .
O9 C32 N4 C32 -66(4) . 2_655
C31 C32 N4 C32 110(2) 2_655 2_655
O9 C32 N4 C31 -175(5) . 2_655
O9 C32 N4 C31 4(5) . .
C31 C32 N4 C31 179(2) 2_655 .
O9 C32 N4 C30 63(4) . 2_655
C31 C32 N4 C30 -121.8(19) 2_655 2_655
O9 C32 N4 C30 174(3) . .
C31 C32 N4 C30 -10(3) 2_655 .
C32 C31 N4 C32 -108(4) 2_655 .
C30 C31 N4 C32 83(3) 2_655 .
C30 C31 N4 C32 -169(3) 2_655 2_655
C32 C31 N4 C30 169(3) 2_655 2_655
C32 C31 N4 C30 82(3) 2_655 .
C30 C31 N4 C30 -87(3) 2_655 .
C31 C30 N4 C32 10(3) 2_655 .
C31 C30 N4 C32 -120(2) 2_655 2_655
C31 C30 N4 C31 -179.3(19) 2_655 .
C31 C30 N4 C30 119.2(16) 2_655 2_655
O2 C1 O1 Zn1 2.0(8) . .
C2 C1 O1 Zn1 -177.8(4) . .
O1 C1 O2 Zn2 -150.2(5) . .
C2 C1 O2 Zn2 29.6(9) . .
O4 C9 O3 Zn2 -137.4(5) . .
C10 C9 O3 Zn2 40.3(8) . .
O3 C9 O4 Zn1 -10.7(8) . 4_545
C10 C9 O4 Zn1 171.4(4) . 4_545
O6 C8 O5 Zn2 -6.8(8) . 4_545
C6 C8 O5 Zn2 174.4(6) . 4_545
O5 C8 O6 Zn2 6.5(8) . 4_545
C6 C8 O6 Zn2 -174.6(6) . 4_545
O7 C16 O8 Zn1 -9.9(10) . 7
C14 C16 O8 Zn1 168.8(4) . 7
C1 O1 Zn1 O8 168.0(5) . 7
C1 O1 Zn1 O4 55.1(5) . 4
C1 O1 Zn1 N1 -66.2(5) . .
C17 N1 Zn1 O8 -24.9(7) . 7
C21 N1 Zn1 O8 158.1(6) . 7
C17 N1 Zn1 O4 110.6(6) . 4
C21 N1 Zn1 O4 -66.3(7) . 4
C17 N1 Zn1 O1 -133.9(6) . .
C21 N1 Zn1 O1 49.2(7) . .
C9 O3 Zn2 N2 -155.9(5) . 8_556
C9 O3 Zn2 O2 -56.3(5) . .
C9 O3 Zn2 O5 36.3(5) . 4
C9 O3 Zn2 O6 98.3(6) . 4
C9 O3 Zn2 O1W 119.0(6) . .
C9 O3 Zn2 C8 52.3(6) . 4
C1 O2 Zn2 O3 -59.4(6) . .
C1 O2 Zn2 N2 40.1(6) . 8_556
C1 O2 Zn2 O5 -168.6(6) . 4
C1 O2 Zn2 O6 131.2(6) . 4
C1 O2 Zn2 O1W 146.1(16) . .
C1 O2 Zn2 C8 161.0(6) . 4
H1WA O1W Zn2 O3 -138.2 . .
H1WA O1W Zn2 N2 124.4 . 8_556
H1WA O1W Zn2 O2 17.4 . .
H1WA O1W Zn2 O5 -27.9 . 4
H1WA O1W Zn2 O6 32.9 . 4
H1WA O1W Zn2 C8 2.4 . 4
