#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210701.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_7210701
loop_
_publ_author_name
'He, Xiang'
'Lu, Xiao-Peng'
'Ju, Zhan-Feng'
'Li, Chun-Ju'
'Zhang, Qi-Kai'
'Li, Ming-Xing'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of ten
 metal--organic frameworks constructed by a flexible tetracarboxylate
 ligand
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2731
_journal_paper_doi               10.1039/c3ce26864k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C92 H66 N4 O30 Zn2'
_chemical_formula_weight         1838.23
_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                104.527(6)
_cell_angle_beta                 92.798(6)
_cell_angle_gamma                101.187(6)
_cell_formula_units_Z            1
_cell_length_a                   8.815(4)
_cell_length_b                   15.386(7)
_cell_length_c                   16.055(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2056.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0609
_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)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4532
_reflns_number_total             7132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26864k.txt
_cod_data_source_block           130102a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210701
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
C1 C 0.9469(6) 0.1180(3) -0.0356(3) 0.0378(12) Uani 1 1 d .
C2 C 1.0266(5) 0.2065(3) 0.0260(3) 0.0317(11) Uani 1 1 d .
C3 C 1.1436(5) 0.2658(3) 0.0011(3) 0.0323(11) Uani 1 1 d .
H3 H 1.1740 0.2501 -0.0544 0.039 Uiso 1 1 calc R
C4 C 1.2157(5) 0.3486(3) 0.0591(3) 0.0290(10) Uani 1 1 d .
C5 C 1.3415(5) 0.4141(3) 0.0339(3) 0.0316(11) Uani 1 1 d .
C6 C 1.1718(5) 0.3718(3) 0.1420(3) 0.0339(11) Uani 1 1 d .
H6 H 1.2188 0.4278 0.1805 0.041 Uiso 1 1 calc R
C7 C 1.0572(5) 0.3111(3) 0.1676(3) 0.0343(11) Uani 1 1 d .
C8 C 0.9831(5) 0.2291(3) 0.1096(3) 0.0360(11) Uani 1 1 d .
H8 H 0.9044 0.1893 0.1264 0.043 Uiso 1 1 calc R
C9 C 0.9325(6) 0.2699(3) 0.2852(3) 0.0487(14) Uani 1 1 d .
H9A H 0.9770 0.2157 0.2750 0.058 Uiso 1 1 calc R
H9B H 0.8272 0.2523 0.2570 0.058 Uiso 1 1 calc R
C10 C 0.9317(6) 0.3099(3) 0.3806(3) 0.0421(13) Uani 1 1 d .
C11 C 1.0621(7) 0.3304(5) 0.4355(4) 0.079(2) Uani 1 1 d .
H11 H 1.1536 0.3175 0.4139 0.095 Uiso 1 1 calc R
C12 C 1.0633(6) 0.3700(5) 0.5225(4) 0.076(2) Uani 1 1 d .
H12 H 1.1547 0.3821 0.5589 0.091 Uiso 1 1 calc R
C13 C 0.9323(6) 0.3915(3) 0.5560(3) 0.0364(12) Uani 1 1 d .
C14 C 0.7992(7) 0.3687(4) 0.5020(3) 0.0647(19) Uani 1 1 d .
H14 H 0.7077 0.3812 0.5237 0.078 Uiso 1 1 calc R
C15 C 0.7981(7) 0.3268(4) 0.4145(3) 0.0642(18) Uani 1 1 d .
H15 H 0.7053 0.3102 0.3787 0.077 Uiso 1 1 calc R
C16 C 0.9421(6) 0.4444(3) 0.6508(3) 0.0423(13) Uani 1 1 d .
H16A H 1.0054 0.4187 0.6854 0.051 Uiso 1 1 calc R
H16B H 0.9927 0.5080 0.6576 0.051 Uiso 1 1 calc R
C17 C 0.7209(6) 0.3618(3) 0.7013(3) 0.0341(11) Uani 1 1 d .
C18 C 0.7949(5) 0.2918(3) 0.7086(3) 0.0356(11) Uani 1 1 d .
H18 H 0.8982 0.2952 0.6978 0.043 Uiso 1 1 calc R
C19 C 0.7131(5) 0.2171(3) 0.7320(3) 0.0346(11) Uani 1 1 d .
C20 C 0.7953(6) 0.1431(3) 0.7418(3) 0.0383(12) Uani 1 1 d .
C21 C 0.5577(5) 0.2102(3) 0.7464(3) 0.0371(12) Uani 1 1 d .
H21 H 0.5037 0.1597 0.7624 0.045 Uiso 1 1 calc R
C22 C 0.4831(5) 0.2800(3) 0.7368(3) 0.0356(11) Uani 1 1 d .
C23 C 0.3141(6) 0.2746(4) 0.7478(3) 0.0391(12) Uani 1 1 d .
C24 C 0.5655(6) 0.3559(3) 0.7157(3) 0.0374(12) Uani 1 1 d .
H24 H 0.5171 0.4034 0.7112 0.045 Uiso 1 1 calc R
C25 C 0.6960(5) -0.1326(3) -0.1573(3) 0.0326(11) Uani 1 1 d .
C26 C 0.5929(5) -0.2269(3) -0.1853(3) 0.0290(10) Uani 1 1 d .
C27 C 0.5981(5) -0.2812(3) -0.2680(3) 0.0302(10) Uani 1 1 d .
H27 H 0.6626 -0.2587 -0.3054 0.036 Uiso 1 1 calc R
C28 C 0.5066(5) -0.3687(3) -0.2939(3) 0.0293(10) Uani 1 1 d .
C29 C 0.5072(5) -0.4266(3) -0.3844(3) 0.0327(11) Uani 1 1 d .
C30 C 0.4094(5) -0.4037(3) -0.2394(3) 0.0302(10) Uani 1 1 d .
H30 H 0.3506 -0.4635 -0.2570 0.036 Uiso 1 1 calc R
C31 C 0.4015(5) -0.3472(3) -0.1576(3) 0.0298(10) Uani 1 1 d .
C32 C 0.4932(5) -0.2592(3) -0.1309(3) 0.0305(11) Uani 1 1 d .
H32 H 0.4876 -0.2218 -0.0762 0.037 Uiso 1 1 calc R
C33 C 0.2019(5) -0.4605(3) -0.1288(3) 0.0345(11) Uani 1 1 d .
H33A H 0.2598 -0.5087 -0.1447 0.041 Uiso 1 1 calc R
H33B H 0.1378 -0.4611 -0.1799 0.041 Uiso 1 1 calc R
C34 C 0.0999(5) -0.4785(3) -0.0601(3) 0.0312(11) Uani 1 1 d .
C35 C 0.1092(5) -0.4177(3) 0.0200(3) 0.0387(12) Uani 1 1 d .
H35 H 0.1821 -0.3624 0.0343 0.046 Uiso 1 1 calc R
C36 C -0.0088(5) -0.5605(3) -0.0792(3) 0.0402(12) Uani 1 1 d .
H36 H -0.0148 -0.6020 -0.1331 0.048 Uiso 1 1 calc R
C37 C 1.2331(6) -0.0021(4) -0.1802(4) 0.0501(14) Uani 1 1 d .
H37 H 1.2124 0.0254 -0.1246 0.060 Uiso 1 1 calc R
C38 C 1.3754(7) -0.0241(4) -0.1911(4) 0.0645(17) Uani 1 1 d .
H38 H 1.4491 -0.0126 -0.1441 0.077 Uiso 1 1 calc R
C39 C 1.4057(7) -0.0629(4) -0.2720(5) 0.0659(18) Uani 1 1 d .
H39 H 1.5018 -0.0782 -0.2809 0.079 Uiso 1 1 calc R
C40 C 1.2972(7) -0.0800(4) -0.3405(4) 0.0587(16) Uani 1 1 d .
H40 H 1.3188 -0.1059 -0.3964 0.070 Uiso 1 1 calc R
C41 C 1.1525(6) -0.0578(3) -0.3256(3) 0.0422(13) Uani 1 1 d .
C42 C 1.0232(6) -0.0781(4) -0.3945(3) 0.0476(14) Uani 1 1 d .
C43 C 1.0336(9) -0.1174(5) -0.4814(4) 0.080(2) Uani 1 1 d .
H43 H 1.1263 -0.1319 -0.4997 0.096 Uiso 1 1 calc R
C44 C 0.9063(11) -0.1345(6) -0.5395(4) 0.105(3) Uani 1 1 d .
H44 H 0.9124 -0.1612 -0.5977 0.126 Uiso 1 1 calc R
C45 C 0.7720(9) -0.1132(5) -0.5136(4) 0.091(2) Uani 1 1 d .
H45 H 0.6845 -0.1254 -0.5529 0.109 Uiso 1 1 calc R
C46 C 0.7681(7) -0.0724(4) -0.4263(4) 0.0687(18) Uani 1 1 d .
H46 H 0.6763 -0.0569 -0.4076 0.082 Uiso 1 1 calc R
N1 N 1.1229(4) -0.0181(3) -0.2452(3) 0.0377(10) Uani 1 1 d .
N2 N 0.8917(5) -0.0546(3) -0.3681(2) 0.0436(11) Uani 1 1 d .
O1 O 0.9878(4) 0.0935(2) -0.1079(2) 0.0436(9) Uani 1 1 d .
O2 O 0.8342(5) 0.0712(3) -0.0064(2) 0.0652(12) Uani 1 1 d .
H2 H 0.7979 0.0227 -0.0429 0.098 Uiso 1 1 calc R
O3 O 1.3803(4) 0.3891(2) -0.0431(2) 0.0495(9) Uani 1 1 d .
H3A H 1.4573 0.4259 -0.0489 0.074 Uiso 1 1 calc R
O4 O 1.4032(4) 0.4883(2) 0.0871(2) 0.0442(9) Uani 1 1 d .
O5 O 1.0229(4) 0.3377(2) 0.25152(19) 0.0463(9) Uani 1 1 d .
O6 O 0.7916(4) 0.4411(2) 0.6823(2) 0.0436(9) Uani 1 1 d .
O7 O 0.9375(4) 0.1526(2) 0.7317(2) 0.0484(9) Uani 1 1 d .
O8 O 0.7218(4) 0.0732(2) 0.7609(2) 0.0450(9) Uani 1 1 d .
O9 O 0.2463(4) 0.1992(2) 0.7663(3) 0.0522(10) Uani 1 1 d .
H9 H 0.1545 0.1998 0.7718 0.078 Uiso 1 1 calc R
O10 O 0.2460(4) 0.3325(3) 0.7357(2) 0.0564(10) Uani 1 1 d .
O11 O 0.7842(4) -0.1090(2) -0.2105(2) 0.0405(8) Uani 1 1 d .
O12 O 0.6851(4) -0.0822(2) -0.0845(2) 0.0493(9) Uani 1 1 d .
O13 O 0.5716(4) -0.3907(2) -0.4390(2) 0.0460(9) Uani 1 1 d .
O14 O 0.4356(4) -0.5104(2) -0.4014(2) 0.0486(9) Uani 1 1 d .
H14A H 0.4373 -0.5353 -0.4528 0.073 Uiso 1 1 calc R
O15 O 0.3076(4) -0.3737(2) -0.09866(18) 0.0396(8) Uani 1 1 d .
Zn1 Zn 0.89956(6) 0.00721(4) -0.23012(3) 0.03201(18) 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
O1 C1 O2 124.1(4) . .
O1 C1 C2 121.1(4) . .
O2 C1 C2 114.7(4) . .
C3 C2 C8 120.0(4) . .
C3 C2 C1 120.6(4) . .
C8 C2 C1 119.4(4) . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C6 120.2(4) . .
C3 C4 C5 121.1(4) . .
C6 C4 C5 118.7(4) . .
O4 C5 O3 123.8(4) . .
O4 C5 C4 119.7(4) . .
O3 C5 C4 116.6(4) . .
C7 C6 C4 119.7(4) . .
C7 C6 H6 120.1 . .
C4 C6 H6 120.1 . .
O5 C7 C8 123.4(4) . .
O5 C7 C6 116.3(4) . .
C8 C7 C6 120.3(4) . .
C7 C8 C2 119.8(4) . .
C7 C8 H8 120.1 . .
C2 C8 H8 120.1 . .
O5 C9 C10 108.1(4) . .
O5 C9 H9A 110.1 . .
C10 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
C10 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
C11 C10 C15 117.8(5) . .
C11 C10 C9 121.4(5) . .
C15 C10 C9 120.8(5) . .
C10 C11 C12 121.7(5) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 120.7(5) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 118.1(5) . .
C14 C13 C16 122.6(4) . .
C12 C13 C16 119.2(5) . .
C13 C14 C15 120.8(5) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C10 C15 C14 120.7(6) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
O6 C16 C13 112.4(4) . .
O6 C16 H16A 109.1 . .
C13 C16 H16A 109.1 . .
O6 C16 H16B 109.1 . .
C13 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
O6 C17 C18 124.6(4) . .
O6 C17 C24 115.0(4) . .
C18 C17 C24 120.5(4) . .
C17 C18 C19 119.2(4) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C21 C19 C18 121.0(4) . .
C21 C19 C20 120.3(4) . .
C18 C19 C20 118.7(4) . .
O7 C20 O8 121.1(4) . .
O7 C20 C19 119.1(5) . .
O8 C20 C19 119.8(4) . .
O7 C20 Zn1 69.4(3) . 1_556
O8 C20 Zn1 51.7(2) . 1_556
C19 C20 Zn1 171.1(4) . 1_556
C19 C21 C22 119.4(4) . .
C19 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C24 C22 C21 119.8(4) . .
C24 C22 C23 118.3(4) . .
C21 C22 C23 121.9(4) . .
O10 C23 O9 123.8(5) . .
O10 C23 C22 122.6(5) . .
O9 C23 C22 113.4(4) . .
C22 C24 C17 120.1(4) . .
C22 C24 H24 119.9 . .
C17 C24 H24 119.9 . .
O11 C25 O12 124.6(4) . .
O11 C25 C26 117.0(4) . .
O12 C25 C26 118.3(4) . .
C27 C26 C32 120.3(4) . .
C27 C26 C25 118.6(4) . .
C32 C26 C25 121.2(4) . .
C26 C27 C28 119.2(4) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C30 C28 C27 121.5(4) . .
C30 C28 C29 118.9(4) . .
C27 C28 C29 119.5(4) . .
O13 C29 O14 123.7(4) . .
O13 C29 C28 119.6(4) . .
O14 C29 C28 116.6(4) . .
C28 C30 C31 118.5(4) . .
C28 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
O15 C31 C32 115.9(4) . .
O15 C31 C30 123.8(4) . .
C32 C31 C30 120.4(4) . .
C26 C32 C31 120.0(4) . .
C26 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
O15 C33 C34 110.6(4) . .
O15 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
O15 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C36 118.9(4) . .
C35 C34 C33 123.4(4) . .
C36 C34 C33 117.7(4) . .
C34 C35 C36 119.5(4) . 2_545
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 2_545 .
C34 C36 C35 121.6(4) . 2_545
C34 C36 H36 119.2 . .
C35 C36 H36 119.2 2_545 .
N1 C37 C38 123.3(6) . .
N1 C37 H37 118.4 . .
C38 C37 H37 118.4 . .
C39 C38 C37 118.2(6) . .
C39 C38 H38 120.9 . .
C37 C38 H38 120.9 . .
C38 C39 C40 120.7(6) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 118.8(6) . .
C39 C40 H40 120.6 . .
C41 C40 H40 120.6 . .
N1 C41 C40 120.6(5) . .
N1 C41 C42 116.1(4) . .
C40 C41 C42 123.3(5) . .
N2 C42 C43 120.7(6) . .
N2 C42 C41 115.3(4) . .
C43 C42 C41 124.1(5) . .
C44 C43 C42 119.3(7) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C45 C44 C43 120.7(7) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 117.9(7) . .
C44 C45 H45 121.0 . .
C46 C45 H45 121.0 . .
N2 C46 C45 122.4(6) . .
N2 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C41 N1 C37 118.5(4) . .
C41 N1 Zn1 117.1(3) . .
C37 N1 Zn1 124.3(3) . .
C42 N2 C46 119.0(5) . .
C42 N2 Zn1 115.1(3) . .
C46 N2 Zn1 125.9(4) . .
C1 O1 Zn1 139.9(3) . .
C1 O2 H2 109.5 . .
C5 O3 H3A 109.5 . .
C7 O5 C9 117.5(3) . .
C17 O6 C16 117.7(4) . .
C20 O7 Zn1 81.6(3) . 1_556
C20 O8 Zn1 99.4(3) . 1_556
C23 O9 H9 109.5 . .
C25 O11 Zn1 137.3(3) . .
C29 O14 H14A 109.5 . .
C31 O15 C33 116.0(3) . .
O11 Zn1 O8 100.50(13) . 1_554
O11 Zn1 O1 106.20(13) . .
O8 Zn1 O1 92.66(14) 1_554 .
O11 Zn1 N1 102.45(14) . .
O8 Zn1 N1 156.00(14) 1_554 .
O1 Zn1 N1 87.61(14) . .
O11 Zn1 N2 92.19(14) . .
O8 Zn1 N2 95.87(15) 1_554 .
O1 Zn1 N2 157.95(14) . .
N1 Zn1 N2 76.42(16) . .
O11 Zn1 O7 157.67(12) . 1_554
O8 Zn1 O7 57.85(12) 1_554 1_554
O1 Zn1 O7 82.08(13) . 1_554
N1 Zn1 O7 98.53(13) . 1_554
N2 Zn1 O7 85.33(14) . 1_554
O11 Zn1 C20 129.30(15) . 1_554
O8 Zn1 C20 28.92(13) 1_554 1_554
O1 Zn1 C20 86.52(14) . 1_554
N1 Zn1 C20 127.40(15) . 1_554
N2 Zn1 C20 91.17(15) . 1_554
O7 Zn1 C20 28.94(12) 1_554 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.222(5) .
C1 O2 1.290(5) .
C1 C2 1.487(6) .
C2 C3 1.384(6) .
C2 C8 1.391(6) .
C3 C4 1.389(6) .
C3 H3 0.9300 .
C4 C6 1.383(6) .
C4 C5 1.492(6) .
C5 O4 1.246(5) .
C5 O3 1.284(5) .
C6 C7 1.389(6) .
C6 H6 0.9300 .
C7 O5 1.373(5) .
C7 C8 1.384(6) .
C8 H8 0.9300 .
C9 O5 1.421(5) .
C9 C10 1.502(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.348(7) .
C10 C15 1.364(7) .
C11 C12 1.376(7) .
C11 H11 0.9300 .
C12 C13 1.361(7) .
C12 H12 0.9300 .
C13 C14 1.357(7) .
C13 C16 1.524(6) .
C14 C15 1.388(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.438(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O6 1.372(5) .
C17 C18 1.388(6) .
C17 C24 1.390(6) .
C18 C19 1.379(6) .
C18 H18 0.9300 .
C19 C21 1.389(6) .
C19 C20 1.498(6) .
C20 O7 1.257(5) .
C20 O8 1.259(6) .
C20 Zn1 2.569(5) 1_556
C21 C22 1.399(6) .
C21 H21 0.9300 .
C22 C24 1.379(6) .
C22 C23 1.497(6) .
C23 O10 1.214(5) .
C23 O9 1.308(6) .
C24 H24 0.9300 .
C25 O11 1.256(5) .
C25 O12 1.250(5) .
C25 C26 1.502(6) .
C26 C27 1.388(6) .
C26 C32 1.380(6) .
C27 C28 1.380(6) .
C27 H27 0.9300 .
C28 C30 1.385(6) .
C28 C29 1.502(6) .
C29 O13 1.252(5) .
C29 O14 1.275(5) .
C30 C31 1.394(6) .
C30 H30 0.9300 .
C31 O15 1.374(5) .
C31 C32 1.386(6) .
C32 H32 0.9300 .
C33 O15 1.427(5) .
C33 C34 1.503(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.375(6) .
C34 C36 1.382(6) .
C35 C36 1.388(6) 2_545
C35 H35 0.9300 .
C36 C35 1.388(6) 2_545
C36 H36 0.9300 .
C37 N1 1.332(6) .
C37 C38 1.369(7) .
C37 H37 0.9300 .
C38 C39 1.349(8) .
C38 H38 0.9300 .
C39 C40 1.361(8) .
C39 H39 0.9300 .
C40 C41 1.399(7) .
C40 H40 0.9300 .
C41 N1 1.343(6) .
C41 C42 1.479(7) .
C42 N2 1.337(6) .
C42 C43 1.389(7) .
C43 C44 1.363(9) .
C43 H43 0.9300 .
C44 C45 1.347(9) .
C44 H44 0.9300 .
C45 C46 1.390(8) .
C45 H45 0.9300 .
C46 N2 1.338(6) .
C46 H46 0.9300 .
N1 Zn1 2.094(4) .
N2 Zn1 2.173(4) .
O1 Zn1 2.089(3) .
O2 H2 0.8200 .
O3 H3A 0.8200 .
O7 Zn1 2.431(4) 1_556
O8 Zn1 2.043(3) 1_556
O9 H9 0.8200 .
O11 Zn1 1.985(3) .
O14 H14A 0.8200 .
Zn1 O8 2.043(3) 1_554
Zn1 O7 2.431(4) 1_554
Zn1 C20 2.569(5) 1_554
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_4
O1 C1 C2 C3 3.7(7) .
O2 C1 C2 C3 -176.3(5) .
O1 C1 C2 C8 -175.9(4) .
O2 C1 C2 C8 4.1(7) .
C8 C2 C3 C4 -1.2(7) .
C1 C2 C3 C4 179.2(4) .
C2 C3 C4 C6 0.6(7) .
C2 C3 C4 C5 -179.6(4) .
C3 C4 C5 O4 179.5(4) .
C6 C4 C5 O4 -0.8(7) .
C3 C4 C5 O3 -1.0(6) .
C6 C4 C5 O3 178.8(4) .
C3 C4 C6 C7 1.1(7) .
C5 C4 C6 C7 -178.7(4) .
C4 C6 C7 O5 178.3(4) .
C4 C6 C7 C8 -2.3(7) .
O5 C7 C8 C2 -178.9(4) .
C6 C7 C8 C2 1.7(7) .
C3 C2 C8 C7 0.0(7) .
C1 C2 C8 C7 179.6(4) .
O5 C9 C10 C11 -67.0(7) .
O5 C9 C10 C15 112.8(6) .
C15 C10 C11 C12 -2.1(10) .
C9 C10 C11 C12 177.7(6) .
C10 C11 C12 C13 -1.3(11) .
C11 C12 C13 C14 3.2(10) .
C11 C12 C13 C16 -173.6(6) .
C12 C13 C14 C15 -1.7(9) .
C16 C13 C14 C15 175.0(5) .
C11 C10 C15 C14 3.6(9) .
C9 C10 C15 C14 -176.2(5) .
C13 C14 C15 C10 -1.7(10) .
C14 C13 C16 O6 18.5(7) .
C12 C13 C16 O6 -164.8(5) .
O6 C17 C18 C19 177.0(4) .
C24 C17 C18 C19 -1.3(7) .
C17 C18 C19 C21 1.4(7) .
C17 C18 C19 C20 -178.5(4) .
C21 C19 C20 O7 -177.2(4) .
C18 C19 C20 O7 2.7(7) .
C21 C19 C20 O8 1.9(7) .
C18 C19 C20 O8 -178.1(4) .
C21 C19 C20 Zn1 -13(2) 1_556
C18 C19 C20 Zn1 167(2) 1_556
C18 C19 C21 C22 0.2(7) .
C20 C19 C21 C22 -179.9(4) .
C19 C21 C22 C24 -2.0(7) .
C19 C21 C22 C23 177.4(4) .
C24 C22 C23 O10 3.0(7) .
C21 C22 C23 O10 -176.5(5) .
C24 C22 C23 O9 178.9(4) .
C21 C22 C23 O9 -0.5(7) .
C21 C22 C24 C17 2.2(7) .
C23 C22 C24 C17 -177.3(4) .
O6 C17 C24 C22 -179.0(4) .
C18 C17 C24 C22 -0.5(7) .
O11 C25 C26 C27 -1.5(6) .
O12 C25 C26 C27 176.4(4) .
O11 C25 C26 C32 179.3(4) .
O12 C25 C26 C32 -2.8(7) .
C32 C26 C27 C28 -2.3(7) .
C25 C26 C27 C28 178.6(4) .
C26 C27 C28 C30 0.2(7) .
C26 C27 C28 C29 177.7(4) .
C30 C28 C29 O13 167.0(4) .
C27 C28 C29 O13 -10.7(6) .
C30 C28 C29 O14 -10.6(6) .
C27 C28 C29 O14 171.7(4) .
C27 C28 C30 C31 2.0(7) .
C29 C28 C30 C31 -175.6(4) .
C28 C30 C31 O15 178.9(4) .
C28 C30 C31 C32 -2.1(7) .
C27 C26 C32 C31 2.1(7) .
C25 C26 C32 C31 -178.7(4) .
O15 C31 C32 C26 179.1(4) .
C30 C31 C32 C26 0.1(7) .
O15 C33 C34 C35 0.7(6) .
O15 C33 C34 C36 -179.7(4) .
C36 C34 C35 C36 -0.5(8) 2_545
C33 C34 C35 C36 179.1(4) 2_545
C35 C34 C36 C35 0.5(8) 2_545
C33 C34 C36 C35 -179.1(4) 2_545
N1 C37 C38 C39 0.8(9) .
C37 C38 C39 C40 -0.3(9) .
C38 C39 C40 C41 -1.0(9) .
C39 C40 C41 N1 1.9(8) .
C39 C40 C41 C42 -176.5(5) .
N1 C41 C42 N2 -0.3(6) .
C40 C41 C42 N2 178.1(5) .
N1 C41 C42 C43 178.8(5) .
C40 C41 C42 C43 -2.8(8) .
N2 C42 C43 C44 -2.0(10) .
C41 C42 C43 C44 179.0(6) .
C42 C43 C44 C45 0.4(12) .
C43 C44 C45 C46 0.7(13) .
C44 C45 C46 N2 -0.5(11) .
C40 C41 N1 C37 -1.4(7) .
C42 C41 N1 C37 177.1(4) .
C40 C41 N1 Zn1 -177.7(4) .
C42 C41 N1 Zn1 0.7(5) .
C38 C37 N1 C41 0.0(7) .
C38 C37 N1 Zn1 176.1(4) .
C43 C42 N2 C46 2.3(8) .
C41 C42 N2 C46 -178.6(5) .
C43 C42 N2 Zn1 -179.3(5) .
C41 C42 N2 Zn1 -0.2(6) .
C45 C46 N2 C42 -1.0(9) .
C45 C46 N2 Zn1 -179.2(5) .
O2 C1 O1 Zn1 23.0(9) .
C2 C1 O1 Zn1 -157.1(3) .
C8 C7 O5 C9 14.1(7) .
C6 C7 O5 C9 -166.5(4) .
C10 C9 O5 C7 170.9(4) .
C18 C17 O6 C16 13.1(6) .
C24 C17 O6 C16 -168.5(4) .
C13 C16 O6 C17 77.1(5) .
O8 C20 O7 Zn1 -1.6(4) 1_556
C19 C20 O7 Zn1 177.5(4) 1_556
O7 C20 O8 Zn1 2.0(5) 1_556
C19 C20 O8 Zn1 -177.2(4) 1_556
O12 C25 O11 Zn1 -18.3(8) .
C26 C25 O11 Zn1 159.5(3) .
C32 C31 O15 C33 174.0(4) .
C30 C31 O15 C33 -7.0(6) .
C34 C33 O15 C31 -176.6(4) .
C25 O11 Zn1 O8 -56.5(5) 1_554
C25 O11 Zn1 O1 39.4(5) .
C25 O11 Zn1 N1 130.6(5) .
C25 O11 Zn1 N2 -152.9(5) .
C25 O11 Zn1 O7 -69.8(6) 1_554
C25 O11 Zn1 C20 -59.6(5) 1_554
C1 O1 Zn1 O11 -44.0(5) .
C1 O1 Zn1 O8 57.7(5) 1_554
C1 O1 Zn1 N1 -146.3(5) .
C1 O1 Zn1 N2 170.5(5) .
C1 O1 Zn1 O7 114.7(5) 1_554
C1 O1 Zn1 C20 86.0(5) 1_554
C41 N1 Zn1 O11 88.6(3) .
C37 N1 Zn1 O11 -87.5(4) .
C41 N1 Zn1 O8 -74.1(5) 1_554
C37 N1 Zn1 O8 109.7(5) 1_554
C41 N1 Zn1 O1 -165.3(3) .
C37 N1 Zn1 O1 18.6(4) .
C41 N1 Zn1 N2 -0.6(3) .
C37 N1 Zn1 N2 -176.7(4) .
C41 N1 Zn1 O7 -83.7(3) 1_554
C37 N1 Zn1 O7 100.2(4) 1_554
C41 N1 Zn1 C20 -81.5(4) 1_554
C37 N1 Zn1 C20 102.4(4) 1_554
C42 N2 Zn1 O11 -101.8(4) .
C46 N2 Zn1 O11 76.4(5) .
C42 N2 Zn1 O8 157.4(4) 1_554
C46 N2 Zn1 O8 -24.4(5) 1_554
C42 N2 Zn1 O1 45.2(6) .
C46 N2 Zn1 O1 -136.6(5) .
C42 N2 Zn1 N1 0.5(3) .
C46 N2 Zn1 N1 178.7(5) .
C42 N2 Zn1 O7 100.4(4) 1_554
C46 N2 Zn1 O7 -81.3(5) 1_554
C42 N2 Zn1 C20 128.8(4) 1_554
C46 N2 Zn1 C20 -53.0(5) 1_554
