#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511124.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_4511124
loop_
_publ_author_name
'Zhang, Lai-Ping'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
'Wei, Guo-Hua'
_publ_section_title
;
 1D, 2D, and 3D Metal−Organic Frameworks Based on Bis(imidazole)
 Ligands and Polycarboxylates: Syntheses, Structures, and Photoluminescent
 Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4660
_journal_paper_doi               10.1021/cg900460k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C39 H30 F6 N8 O10 Zn2, (H2 O)'
_chemical_formula_sum            'C39 H36 F6 N8 O11 Zn2'
_chemical_formula_weight         1037.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.457(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.511(8)
_cell_length_b                   12.050(3)
_cell_length_c                   13.908(4)
_cell_measurement_reflns_used    10391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4603(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.135(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                7120
_reflns_number_total             10382
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg900460k_si_002.cif
_cod_data_source_block           Compound-9
_cod_original_sg_symbol_Hall     'C -2yc  '
_cod_original_sg_symbol_H-M      'C c  '
_cod_database_code               4511124
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'
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
Zn1 Zn 0.15151(2) -0.04745(6) 0.75428(4) 0.0382(2) Uani 1 1 d .
Zn2 Zn -0.15562(3) 0.03743(6) 0.82833(4) 0.0409(2) Uani 1 1 d .
C1 C 0.3648(3) -0.3297(7) 1.0195(6) 0.059(2) Uani 1 1 d .
H1 H 0.3825 -0.3876 1.0603 0.071 Uiso 1 1 calc R
C2 C 0.3197(3) -0.2372(6) 0.8923(6) 0.056(2) Uani 1 1 d .
H2 H 0.2997 -0.2181 0.8254 0.067 Uiso 1 1 calc R
C3 C 0.3296(3) -0.1691(6) 0.9744(5) 0.0555(18) Uani 1 1 d .
H3 H 0.3187 -0.0967 0.9751 0.067 Uiso 1 1 calc R
C4 C 0.3794(3) -0.1949(9) 1.1658(6) 0.074(3) Uani 1 1 d .
H4A H 0.4046 -0.2469 1.2042 0.089 Uiso 1 1 calc R
H4B H 0.3944 -0.1225 1.1702 0.089 Uiso 1 1 calc R
C5 C 0.3427(3) -0.1893(7) 1.2135(5) 0.061(2) Uani 1 1 d .
H5A H 0.3296 -0.2632 1.2131 0.073 Uiso 1 1 calc R
H5B H 0.3587 -0.1673 1.2851 0.073 Uiso 1 1 calc R
C6 C 0.3155(3) -0.0048(7) 1.1875(5) 0.059(2) Uani 1 1 d .
H6A H 0.3408 0.0159 1.1618 0.070 Uiso 1 1 calc R
H6B H 0.3279 0.0068 1.2616 0.070 Uiso 1 1 calc R
C7 C 0.2714(3) 0.0647(7) 1.1373(5) 0.062(2) Uani 1 1 d .
H7A H 0.2454 0.0389 1.1588 0.074 Uiso 1 1 calc R
H7B H 0.2786 0.1410 1.1602 0.074 Uiso 1 1 calc R
C8 C 0.2188(3) -0.0014(6) 0.9628(5) 0.0454(16) Uani 1 1 d .
H8 H 0.2011 -0.0512 0.9864 0.054 Uiso 1 1 calc R
C9 C 0.2461(3) 0.0915(7) 0.8634(6) 0.0554(19) Uani 1 1 d .
H9 H 0.2503 0.1177 0.8043 0.066 Uiso 1 1 calc R
C10 C 0.2737(3) 0.1215(7) 0.9633(6) 0.063(2) Uani 1 1 d .
H10 H 0.2993 0.1717 0.9852 0.075 Uiso 1 1 calc R
C11 C 0.1173(2) 0.1106(5) 0.6076(5) 0.0354(14) Uani 1 1 d .
C12 C 0.0838(2) 0.1918(5) 0.5341(4) 0.0338(13) Uani 1 1 d .
C13 C 0.0545(3) 0.2585(5) 0.5650(5) 0.0378(15) Uani 1 1 d .
H13 H 0.0530 0.2474 0.6300 0.045 Uiso 1 1 calc R
C14 C 0.0260(2) 0.3442(5) 0.5015(4) 0.0325(13) Uani 1 1 d .
C15 C 0.0290(3) 0.3574(6) 0.4044(5) 0.0480(18) Uani 1 1 d .
H15 H 0.0125 0.4155 0.3619 0.058 Uiso 1 1 calc R
C16 C 0.0565(3) 0.2849(6) 0.3707(5) 0.053(2) Uani 1 1 d .
H16 H 0.0573 0.2939 0.3049 0.063 Uiso 1 1 calc R
C17 C 0.0828(2) 0.1992(6) 0.4328(5) 0.0425(15) Uani 1 1 d .
C18 C 0.1076(3) 0.1122(6) 0.3860(5) 0.0470(15) Uani 1 1 d .
C19 C -0.0035(3) 0.4193(4) 0.5447(6) 0.0333(10) Uani 1 1 d .
C20 C -0.0377(2) 0.3506(5) 0.5839(5) 0.0313(13) Uani 1 1 d .
C21 C -0.0449(3) 0.3779(6) 0.6750(5) 0.0430(16) Uani 1 1 d .
H21 H -0.0281 0.4369 0.7157 0.052 Uiso 1 1 calc R
C22 C -0.0776(3) 0.3150(7) 0.7037(5) 0.0521(18) Uani 1 1 d .
H22 H -0.0825 0.3325 0.7643 0.063 Uiso 1 1 calc R
C23 C -0.1029(2) 0.2277(6) 0.6443(4) 0.0387(14) Uani 1 1 d .
C24 C -0.0965(2) 0.2035(5) 0.5541(5) 0.0370(14) Uani 1 1 d .
C25 C -0.0623(2) 0.2633(5) 0.5243(4) 0.0322(13) Uani 1 1 d .
H25 H -0.0566 0.2434 0.4651 0.039 Uiso 1 1 calc R
C26 C -0.1354(3) 0.1667(6) 0.6868(5) 0.0477(16) Uani 1 1 d .
C27 C -0.1276(3) 0.1143(5) 0.4804(5) 0.0388(15) Uani 1 1 d .
C28 C -0.0369(3) 0.4989(6) 0.4599(6) 0.0460(17) Uani 1 1 d .
C29 C 0.0327(3) 0.4935(7) 0.6282(6) 0.0504(18) Uani 1 1 d .
C30 C -0.2252(3) -0.0396(6) 0.6305(7) 0.056(2) Uani 1 1 d .
H30 H -0.2085 -0.0013 0.5958 0.067 Uiso 1 1 calc R
C31 C -0.2475(3) -0.1057(7) 0.7490(8) 0.067(2) Uani 1 1 d .
H31 H -0.2491 -0.1188 0.8136 0.081 Uiso 1 1 calc R
C32 C -0.2751(3) -0.1540(8) 0.6633(9) 0.081(3) Uani 1 1 d .
H32 H -0.2986 -0.2078 0.6565 0.097 Uiso 1 1 calc R
C33 C -0.2843(4) -0.1339(10) 0.4722(8) 0.107(4) Uani 1 1 d .
H33A H -0.2939 -0.2112 0.4605 0.129 Uiso 1 1 calc R
H33B H -0.2600 -0.1199 0.4418 0.129 Uiso 1 1 calc R
C34 C -0.3284(5) -0.0598(11) 0.4211(10) 0.125(5) Uani 1 1 d .
H34A H -0.3431 -0.0756 0.3477 0.150 Uiso 1 1 calc R
H34B H -0.3526 -0.0713 0.4521 0.150 Uiso 1 1 calc R
C35 C -0.3452(5) 0.1279(11) 0.3834(11) 0.114(4) Uiso 1 1 d D
C36 C -0.3809(6) 0.1888(14) 0.4208(12) 0.061(4) Uiso 0.50 1 d PD
C36' C -0.3338(7) 0.2268(16) 0.4167(15) 0.078(5) Uiso 0.50 1 d P
C37 C -0.3539(4) 0.3304(7) 0.5629(6) 0.076(3) Uani 1 1 d .
H37 H -0.3737 0.3844 0.5200 0.092 Uiso 1 1 calc R
C38 C -0.3113(4) 0.2395(6) 0.6982(6) 0.062(2) Uani 1 1 d .
H38 H -0.2956 0.2201 0.7672 0.075 Uiso 1 1 calc R
C39 C -0.3130(5) 0.1763(13) 0.6163(10) 0.112(4) Uiso 1 1 d .
H39 H -0.2992 0.1068 0.6172 0.135 Uiso 1 1 calc R
N1 N 0.3422(2) -0.3357(5) 0.9180(4) 0.0519(16) Uani 1 1 d .
N2 N 0.3589(2) -0.2297(5) 1.0563(4) 0.0467(13) Uani 1 1 d .
N3 N 0.2548(2) 0.0606(5) 1.0236(4) 0.0504(14) Uani 1 1 d .
N4 N 0.2111(2) 0.0160(5) 0.8652(4) 0.0439(14) Uani 1 1 d .
N5 N -0.2165(2) -0.0339(5) 0.7301(5) 0.0477(16) Uani 1 1 d .
N6 N -0.2628(3) -0.1109(6) 0.5866(6) 0.070(2) Uani 1 1 d .
N7 N -0.3405(4) 0.2398(9) 0.5300(8) 0.112(3) Uiso 1 1 d .
N8 N -0.3360(2) 0.3361(5) 0.6639(4) 0.0429(13) Uani 1 1 d .
O1 O 0.30328(18) -0.1151(4) 1.1656(3) 0.0518(11) Uani 1 1 d .
O2 O 0.10197(19) 0.0551(4) 0.6693(4) 0.0511(14) Uani 1 1 d .
O1W O 0.0375(6) 0.1689(15) 0.7959(13) 0.116(5) Uiso 0.50 1 d P
O3 O 0.16058(17) 0.1043(4) 0.6125(4) 0.0450(11) Uani 1 1 d .
O4 O 0.1011(2) 0.0151(4) 0.3966(4) 0.0565(12) Uani 1 1 d .
O5 O 0.1299(2) 0.1563(4) 0.3345(4) 0.0600(13) Uani 1 1 d .
O6 O -0.1114(2) 0.0765(5) 0.4133(4) 0.0580(15) Uani 1 1 d .
O7 O -0.1646(2) 0.0837(5) 0.4905(4) 0.0583(14) Uani 1 1 d .
O8 O -0.17518(19) 0.2050(4) 0.6793(4) 0.0593(13) Uani 1 1 d .
O9 O -0.1185(2) 0.0778(5) 0.7382(4) 0.0594(13) Uani 1 1 d .
O10 O -0.3113(3) 0.0456(7) 0.4370(5) 0.101(3) Uani 1 1 d .
F1 F 0.01253(18) 0.5799(4) 0.6569(4) 0.0628(12) Uani 1 1 d .
F2 F 0.05492(17) 0.4357(4) 0.7143(3) 0.0606(12) Uani 1 1 d .
F3 F 0.0655(2) 0.5353(4) 0.5970(4) 0.0757(16) Uani 1 1 d .
F4 F -0.01152(19) 0.5758(4) 0.4310(4) 0.0601(12) Uani 1 1 d .
F5 F -0.0687(2) 0.5536(4) 0.4944(4) 0.0703(15) Uani 1 1 d .
F6 F -0.06542(17) 0.4454(3) 0.3758(3) 0.0519(11) Uani 1 1 d .
O2W O 0.4535(7) -0.4174(16) 1.2454(14) 0.122(6) Uiso 0.50 1 d 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'
F F 0.0171 0.0103 '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 Zn1 O5 116.0(2) . 2
O2 Zn1 N8 109.4(2) . 3_545
O5 Zn1 N8 93.5(2) 2 3_545
O2 Zn1 N4 118.3(3) . .
O5 Zn1 N4 101.0(2) 2 .
N8 Zn1 N4 115.9(3) 3_545 .
O6 Zn2 N1 109.1(3) 2 3_455
O6 Zn2 O9 98.7(2) 2 .
N1 Zn2 O9 110.9(3) 3_455 .
O6 Zn2 N5 110.0(3) 2 .
N1 Zn2 N5 122.0(3) 3_455 .
O9 Zn2 N5 103.6(2) . .
N1 C1 N2 111.8(7) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
N1 C2 C3 112.3(7) . .
N1 C2 H2 123.9 . .
C3 C2 H2 123.9 . .
C2 C3 N2 104.8(7) . .
C2 C3 H3 127.6 . .
N2 C3 H3 127.6 . .
C5 C4 N2 112.9(7) . .
C5 C4 H4A 109.0 . .
N2 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
N2 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
O1 C5 C4 115.5(7) . .
O1 C5 H5A 108.4 . .
C4 C5 H5A 108.4 . .
O1 C5 H5B 108.4 . .
C4 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
O1 C6 C7 109.0(6) . .
O1 C6 H6A 109.9 . .
C7 C6 H6A 109.9 . .
O1 C6 H6B 109.9 . .
C7 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N3 C7 C6 111.9(6) . .
N3 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N4 C8 N3 111.6(7) . .
N4 C8 H8 124.2 . .
N3 C8 H8 124.2 . .
C10 C9 N4 108.8(7) . .
C10 C9 H9 125.6 . .
N4 C9 H9 125.6 . .
N3 C10 C9 104.7(7) . .
N3 C10 H10 127.7 . .
C9 C10 H10 127.7 . .
O3 C11 O2 121.9(6) . .
O3 C11 C12 118.7(5) . .
O2 C11 C12 119.2(6) . .
C13 C12 C17 119.9(6) . .
C13 C12 C11 120.5(5) . .
C17 C12 C11 119.6(5) . .
C12 C13 C14 122.3(5) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C15 C14 C13 116.9(6) . .
C15 C14 C19 124.2(6) . .
C13 C14 C19 118.8(5) . .
C16 C15 C14 120.6(6) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.6(6) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C16 C17 C12 118.3(6) . .
C16 C17 C18 119.0(5) . .
C12 C17 C18 122.6(6) . .
O4 C18 O5 128.6(7) . .
O4 C18 C17 118.9(6) . .
O5 C18 C17 112.3(6) . .
C14 C19 C29 107.8(6) . .
C14 C19 C20 111.1(4) . .
C29 C19 C20 113.8(6) . .
C14 C19 C28 111.2(6) . .
C29 C19 C28 106.5(4) . .
C20 C19 C28 106.3(6) . .
C25 C20 C21 120.4(5) . .
C25 C20 C19 117.8(5) . .
C21 C20 C19 121.8(6) . .
C22 C21 C20 118.8(6) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C23 C22 C21 121.5(6) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 119.2(6) . .
C24 C23 C26 125.7(6) . .
C22 C23 C26 115.1(5) . .
C23 C24 C25 120.7(6) . .
C23 C24 C27 120.9(6) . .
C25 C24 C27 118.4(5) . .
C20 C25 C24 119.3(5) . .
C20 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
O8 C26 O9 121.6(6) . .
O8 C26 C23 120.9(6) . .
O9 C26 C23 117.3(7) . .
O7 C27 O6 124.9(6) . .
O7 C27 C24 118.7(5) . .
O6 C27 C24 116.5(6) . .
F6 C28 F4 108.3(6) . .
F6 C28 F5 104.2(6) . .
F4 C28 F5 107.6(6) . .
F6 C28 C19 112.8(6) . .
F4 C28 C19 112.5(6) . .
F5 C28 C19 110.9(6) . .
F3 C29 F1 105.5(7) . .
F3 C29 F2 108.6(7) . .
F1 C29 F2 105.5(6) . .
F3 C29 C19 111.6(6) . .
F1 C29 C19 114.7(7) . .
F2 C29 C19 110.6(6) . .
N5 C30 N6 108.6(8) . .
N5 C30 H30 125.7 . .
N6 C30 H30 125.7 . .
C32 C31 N5 110.2(9) . .
C32 C31 H31 124.9 . .
N5 C31 H31 124.9 . .
C31 C32 N6 107.1(8) . .
C31 C32 H32 126.5 . .
N6 C32 H32 126.5 . .
N6 C33 C34 110.0(8) . .
N6 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
N6 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
O10 C34 C33 105.6(10) . .
O10 C34 H34A 110.6 . .
C33 C34 H34A 110.6 . .
O10 C34 H34B 110.6 . .
C33 C34 H34B 110.6 . .
H34A C34 H34B 108.8 . .
C36' C35 O10 115.0(15) . .
C36' C35 C36 63.3(12) . .
O10 C35 C36 127.2(12) . .
C36' C36 C35 50.2(9) . .
C36' C36 N7 63.4(10) . .
C35 C36 N7 97.7(11) . .
C35 C36' C36 66.4(11) . .
C35 C36' N7 108.9(14) . .
C36 C36' N7 63.7(10) . .
N7 C37 N8 111.5(8) . .
N7 C37 H37 124.3 . .
N8 C37 H37 124.3 . .
C39 C38 N8 109.5(8) . .
C39 C38 H38 125.2 . .
N8 C38 H38 125.2 . .
C38 C39 N7 104.2(12) . .
C38 C39 H39 127.9 . .
N7 C39 H39 127.9 . .
C1 N1 C2 104.0(7) . .
C1 N1 Zn2 126.3(6) . 3_545
C2 N1 Zn2 129.7(5) . 3_545
C1 N2 C3 107.0(5) . .
C1 N2 C4 125.8(7) . .
C3 N2 C4 127.1(6) . .
C8 N3 C10 108.8(6) . .
C8 N3 C7 125.4(6) . .
C10 N3 C7 125.8(6) . .
C8 N4 C9 106.1(6) . .
C8 N4 Zn1 120.3(5) . .
C9 N4 Zn1 133.0(5) . .
C30 N5 C31 106.6(7) . .
C30 N5 Zn2 121.4(6) . .
C31 N5 Zn2 129.9(6) . .
C32 N6 C30 107.4(8) . .
C32 N6 C33 129.3(9) . .
C30 N6 C33 123.2(9) . .
C37 N7 C39 108.1(10) . .
C37 N7 C36' 124.7(11) . .
C39 N7 C36' 121.8(12) . .
C37 N7 C36 114.9(10) . .
C39 N7 C36 125.0(11) . .
C36' N7 C36 52.9(9) . .
C37 N8 C38 106.6(6) . .
C37 N8 Zn1 128.0(5) . 3_455
C38 N8 Zn1 125.1(5) . 3_455
C6 O1 C5 113.4(6) . .
C11 O2 Zn1 111.3(4) . .
C18 O5 Zn1 112.7(5) . 2_554
C27 O6 Zn2 110.2(4) . 2_554
C26 O9 Zn2 111.3(5) . .
C34 O10 C35 114.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.949(5) .
Zn1 O5 1.974(5) 2
Zn1 N8 2.006(6) 3_545
Zn1 N4 2.018(6) .
Zn2 O6 1.963(5) 2
Zn2 N1 1.988(6) 3_455
Zn2 O9 2.002(5) .
Zn2 N5 2.009(7) .
C1 N1 1.324(9) .
C1 N2 1.346(10) .
C1 H1 0.9300 .
C2 N1 1.344(10) .
C2 C3 1.349(10) .
C2 H2 0.9300 .
C3 N2 1.364(9) .
C3 H3 0.9300 .
C4 C5 1.464(11) .
C4 N2 1.478(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.425(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O1 1.381(9) .
C6 C7 1.491(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.476(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.308(9) .
C8 N3 1.320(10) .
C8 H8 0.9300 .
C9 C10 1.378(11) .
C9 N4 1.384(10) .
C9 H9 0.9300 .
C10 N3 1.376(10) .
C10 H10 0.9300 .
C11 O3 1.257(8) .
C11 O2 1.293(8) .
C11 C12 1.496(9) .
C12 C13 1.362(8) .
C12 C17 1.402(7) .
C13 C14 1.418(8) .
C13 H13 0.9300 .
C14 C15 1.397(8) .
C14 C19 1.521(9) .
C15 C16 1.384(9) .
C15 H15 0.9300 .
C16 C17 1.388(9) .
C16 H16 0.9300 .
C17 C18 1.552(10) .
C18 O4 1.203(8) .
C18 O5 1.253(8) .
C19 C29 1.542(10) .
C19 C20 1.551(9) .
C19 C28 1.559(10) .
C20 C25 1.371(8) .
C20 C21 1.398(8) .
C21 C22 1.397(10) .
C21 H21 0.9300 .
C22 C23 1.376(10) .
C22 H22 0.9300 .
C23 C24 1.365(8) .
C23 C26 1.492(9) .
C24 C25 1.421(8) .
C24 C27 1.536(9) .
C25 H25 0.9300 .
C26 O8 1.230(9) .
C26 O9 1.283(8) .
C27 O7 1.208(8) .
C27 O6 1.278(8) .
C28 F6 1.332(9) .
C28 F4 1.341(9) .
C28 F5 1.370(8) .
C29 F3 1.299(9) .
C29 F1 1.330(9) .
C29 F2 1.332(9) .
C30 N5 1.315(11) .
C30 N6 1.359(10) .
C30 H30 0.9300 .
C31 C32 1.308(13) .
C31 N5 1.354(10) .
C31 H31 0.9300 .
C32 N6 1.348(12) .
C32 H32 0.9300 .
C33 N6 1.508(11) .
C33 C34 1.523(16) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O10 1.355(14) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36' 1.28(2) .
C35 O10 1.413(14) .
C35 C36 1.524(9) .
C36 C36' 1.49(2) .
C36 N7 1.669(19) .
C36' N7 1.67(2) .
C37 N7 1.300(13) .
C37 N8 1.309(9) .
C37 H37 0.9300 .
C38 C39 1.355(15) .
C38 N8 1.364(9) .
C38 H38 0.9300 .
C39 N7 1.404(15) .
C39 H39 0.9300 .
N1 Zn2 1.988(6) 3_545
N8 Zn1 2.006(6) 3_455
O5 Zn1 1.974(5) 2_554
O6 Zn2 1.963(5) 2_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_1
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 -1.5(10) . .
N2 C4 C5 O1 -59.1(10) . .
O1 C6 C7 N3 -66.7(8) . .
N4 C9 C10 N3 1.1(10) . .
O3 C11 C12 C13 -134.2(7) . .
O2 C11 C12 C13 40.8(9) . .
O3 C11 C12 C17 45.8(9) . .
O2 C11 C12 C17 -139.2(7) . .
C17 C12 C13 C14 -6.6(10) . .
C11 C12 C13 C14 173.4(6) . .
C12 C13 C14 C15 0.3(10) . .
C12 C13 C14 C19 -176.3(6) . .
C13 C14 C15 C16 3.9(11) . .
C19 C14 C15 C16 -179.7(7) . .
C14 C15 C16 C17 -1.9(13) . .
C15 C16 C17 C12 -4.4(12) . .
C15 C16 C17 C18 172.5(7) . .
C13 C12 C17 C16 8.5(10) . .
C11 C12 C17 C16 -171.5(7) . .
C13 C12 C17 C18 -168.3(7) . .
C11 C12 C17 C18 11.7(10) . .
C16 C17 C18 O4 -129.5(8) . .
C12 C17 C18 O4 47.3(10) . .
C16 C17 C18 O5 45.8(10) . .
C12 C17 C18 O5 -137.5(7) . .
C15 C14 C19 C29 -106.2(8) . .
C13 C14 C19 C29 70.2(7) . .
C15 C14 C19 C20 128.5(7) . .
C13 C14 C19 C20 -55.1(9) . .
C15 C14 C19 C28 10.2(10) . .
C13 C14 C19 C28 -173.4(6) . .
C14 C19 C20 C25 -42.3(8) . .
C29 C19 C20 C25 -164.2(6) . .
C28 C19 C20 C25 78.9(7) . .
C14 C19 C20 C21 139.8(6) . .
C29 C19 C20 C21 17.9(9) . .
C28 C19 C20 C21 -99.1(7) . .
C25 C20 C21 C22 -0.3(10) . .
C19 C20 C21 C22 177.5(7) . .
C20 C21 C22 C23 -0.2(11) . .
C21 C22 C23 C24 -1.4(11) . .
C21 C22 C23 C26 178.3(7) . .
C22 C23 C24 C25 3.6(10) . .
C26 C23 C24 C25 -176.1(6) . .
C22 C23 C24 C27 -173.9(6) . .
C26 C23 C24 C27 6.3(10) . .
C21 C20 C25 C24 2.4(9) . .
C19 C20 C25 C24 -175.5(6) . .
C23 C24 C25 C20 -4.1(9) . .
C27 C24 C25 C20 173.5(5) . .
C24 C23 C26 O8 -102.5(8) . .
C22 C23 C26 O8 77.8(9) . .
C24 C23 C26 O9 82.9(9) . .
C22 C23 C26 O9 -96.8(8) . .
C23 C24 C27 O7 16.5(10) . .
C25 C24 C27 O7 -161.1(7) . .
C23 C24 C27 O6 -162.2(7) . .
C25 C24 C27 O6 20.2(9) . .
C14 C19 C28 F6 53.9(8) . .
C29 C19 C28 F6 171.1(5) . .
C20 C19 C28 F6 -67.2(7) . .
C14 C19 C28 F4 -69.1(8) . .
C29 C19 C28 F4 48.1(8) . .
C20 C19 C28 F4 169.8(5) . .
C14 C19 C28 F5 170.4(6) . .
C29 C19 C28 F5 -72.5(8) . .
C20 C19 C28 F5 49.3(8) . .
C14 C19 C29 F3 45.9(8) . .
C20 C19 C29 F3 169.6(6) . .
C28 C19 C29 F3 -73.6(8) . .
C14 C19 C29 F1 165.8(6) . .
C20 C19 C29 F1 -70.5(8) . .
C28 C19 C29 F1 46.3(9) . .
C14 C19 C29 F2 -75.1(7) . .
C20 C19 C29 F2 48.5(8) . .
C28 C19 C29 F2 165.4(5) . .
N5 C31 C32 N6 -1.8(11) . .
N6 C33 C34 O10 62.1(15) . .
O10 C35 C36 C36' 102.2(18) . .
C36' C35 C36 N7 -45.6(13) . .
O10 C35 C36 N7 56.6(17) . .
O10 C35 C36' C36 -120.8(14) . .
O10 C35 C36' N7 -72.2(16) . .
C36 C35 C36' N7 48.6(12) . .
N7 C36 C36' C35 127.6(14) . .
C35 C36 C36' N7 -127.6(14) . .
N8 C38 C39 N7 -0.2(13) . .
N2 C1 N1 C2 -2.9(10) . .
N2 C1 N1 Zn2 175.4(5) . 3_545
C3 C2 N1 C1 2.7(10) . .
C3 C2 N1 Zn2 -175.5(6) . 3_545
N1 C1 N2 C3 2.1(9) . .
N1 C1 N2 C4 -179.7(8) . .
C2 C3 N2 C1 -0.4(9) . .
C2 C3 N2 C4 -178.5(8) . .
C5 C4 N2 C1 -106.0(10) . .
C5 C4 N2 C3 71.8(12) . .
N4 C8 N3 C10 -1.9(9) . .
N4 C8 N3 C7 177.3(7) . .
C9 C10 N3 C8 0.4(10) . .
C9 C10 N3 C7 -178.8(7) . .
C6 C7 N3 C8 99.5(9) . .
C6 C7 N3 C10 -81.3(10) . .
N3 C8 N4 C9 2.6(9) . .
N3 C8 N4 Zn1 -169.7(5) . .
C10 C9 N4 C8 -2.2(9) . .
C10 C9 N4 Zn1 168.7(6) . .
O2 Zn1 N4 C8 113.1(6) . .
O5 Zn1 N4 C8 -14.7(6) 2 .
N8 Zn1 N4 C8 -114.1(6) 3_545 .
O2 Zn1 N4 C9 -56.8(8) . .
O5 Zn1 N4 C9 175.5(7) 2 .
N8 Zn1 N4 C9 76.1(8) 3_545 .
N6 C30 N5 C31 2.5(9) . .
N6 C30 N5 Zn2 167.5(5) . .
C32 C31 N5 C30 -0.5(10) . .
C32 C31 N5 Zn2 -163.7(7) . .
O6 Zn2 N5 C30 -108.2(6) 2 .
N1 Zn2 N5 C30 122.2(6) 3_455 .
O9 Zn2 N5 C30 -3.5(6) . .
O6 Zn2 N5 C31 52.9(7) 2 .
N1 Zn2 N5 C31 -76.7(7) 3_455 .
O9 Zn2 N5 C31 157.6(7) . .
C31 C32 N6 C30 3.3(10) . .
C31 C32 N6 C33 -177.6(9) . .
N5 C30 N6 C32 -3.6(9) . .
N5 C30 N6 C33 177.2(8) . .
C34 C33 N6 C32 85.9(14) . .
C34 C33 N6 C30 -95.2(12) . .
N8 C37 N7 C39 3.0(14) . .
N8 C37 N7 C36' -151.3(12) . .
N8 C37 N7 C36 147.9(10) . .
C38 C39 N7 C37 -1.7(14) . .
C38 C39 N7 C36' 153.5(12) . .
C38 C39 N7 C36 -142.0(11) . .
C35 C36' N7 C37 -146.9(14) . .
C36 C36' N7 C37 -96.8(14) . .
C35 C36' N7 C39 62.1(19) . .
C36 C36' N7 C39 112.2(14) . .
C35 C36' N7 C36 -50.1(13) . .
C36' C36 N7 C37 115.8(13) . .
C35 C36 N7 C37 153.8(11) . .
C36' C36 N7 C39 -106.1(15) . .
C35 C36 N7 C39 -68.2(15) . .
C35 C36 N7 C36' 37.9(11) . .
N7 C37 N8 C38 -3.1(12) . .
N7 C37 N8 Zn1 -176.0(7) . 3_455
C39 C38 N8 C37 1.9(12) . .
C39 C38 N8 Zn1 175.1(7) . 3_455
C7 C6 O1 C5 -177.7(6) . .
C4 C5 O1 C6 -75.8(8) . .
O3 C11 O2 Zn1 -6.6(8) . .
C12 C11 O2 Zn1 178.5(4) . .
O5 Zn1 O2 C11 -169.7(4) 2 .
N8 Zn1 O2 C11 -65.6(5) 3_545 .
N4 Zn1 O2 C11 70.0(5) . .
O4 C18 O5 Zn1 5.0(10) . 2_554
C17 C18 O5 Zn1 -169.7(4) . 2_554
O7 C27 O6 Zn2 0.5(10) . 2_554
C24 C27 O6 Zn2 179.2(4) . 2_554
O8 C26 O9 Zn2 -14.3(8) . .
C23 C26 O9 Zn2 160.2(4) . .
O6 Zn2 O9 C26 -168.0(5) 2 .
N1 Zn2 O9 C26 -53.6(5) 3_455 .
N5 Zn2 O9 C26 78.9(5) . .
C33 C34 O10 C35 171.7(10) . .
C36' C35 O10 C34 163.6(13) . .
C36 C35 O10 C34 89.1(17) . .
