#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506904.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_4506904
loop_
_publ_author_name
'Manos, Manolis J.'
'Moushi, Eleni E.'
'Papaefstathiou, Giannis S.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 New Zn2+Metal Organic Frameworks with Unique Network Topologies from the
 Combination of Trimesic Acid and Amino-Alcohols
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5471
_journal_paper_doi               10.1021/cg301047w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'C27 H9 O18 Zn3, C8 H18 N2 O2, 4(C3 H6 N O), C2 H6 N'
_chemical_formula_sum            'C49 H57 N7 O24 Zn3'
_chemical_formula_weight         1324.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   43.8139(8)
_cell_length_b                   43.8139(8)
_cell_length_c                   17.2006(3)
_cell_measurement_reflns_used    17995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2551
_cell_measurement_theta_min      3.0528
_cell_volume                     28595.5(9)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11162
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12276
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11162
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                8702
_reflns_number_total             11162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301047w_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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      'R -3'
_cod_database_code               4506904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.49428(2) 0.17553(2) 0.17631(4) 0.01588(18) Uani 1 1 d .
Zn2 Zn 0.50945(2) 0.15504(2) -0.00463(4) 0.01589(18) Uani 1 1 d .
Zn3 Zn 0.66948(2) 0.077890(19) 0.06903(4) 0.01780(18) Uani 1 1 d .
O1 O 0.53575(14) 0.17065(15) 0.1835(3) 0.0322(13) Uani 1 1 d .
O2 O 0.54411(16) 0.15570(17) 0.0646(3) 0.0437(16) Uani 1 1 d .
O3 O 0.62284(15) 0.10610(15) 0.0262(3) 0.0376(14) Uani 1 1 d .
O4 O 0.64124(13) 0.09131(13) 0.1334(2) 0.0243(11) Uani 1 1 d .
O5 O 0.47597(14) 0.17163(13) 0.2811(3) 0.0286(12) Uani 1 1 d .
O6 O 0.51882(16) 0.22541(15) 0.2776(3) 0.0471(16) Uani 1 1 d .
O7 O 0.46486(14) 0.11453(14) 0.0283(3) 0.0389(15) Uani 1 1 d .
O8 O 0.45410(14) 0.13033(16) 0.1421(3) 0.0502(18) Uani 1 1 d .
O9 O 0.29470(12) 0.01201(13) 0.1860(3) 0.0277(12) Uani 1 1 d .
O10 O 0.33217(12) 0.06266(14) 0.2441(3) 0.0369(14) Uani 1 1 d .
O11 O 0.39423(14) -0.01440(13) -0.0355(3) 0.0322(12) Uani 1 1 d .
O12 O 0.34242(12) -0.04524(12) 0.0192(3) 0.0261(11) Uani 1 1 d .
O13 O 0.50435(14) 0.19664(14) -0.0111(3) 0.0292(12) Uani 1 1 d .
O14 O 0.49089(16) 0.20818(15) 0.1058(3) 0.0370(14) Uani 1 1 d .
O15 O 0.5114(3) 0.2766(3) -0.2276(4) 0.104(4) Uani 1 1 d .
O16 O 0.47476(14) 0.29590(13) -0.2234(2) 0.0282(12) Uani 1 1 d .
O17 O 0.41832(12) 0.29658(13) 0.0190(2) 0.0232(11) Uani 1 1 d .
O18 O 0.42469(17) 0.27168(16) 0.1255(3) 0.0462(16) Uani 1 1 d .
O19 O 0.29708(16) 0.07844(17) 0.5466(3) 0.0514(16) Uani 1 1 d .
H19 H 0.3123 0.0815 0.5783 0.077 Uiso 1 1 calc R
O20 O 0.3825(3) 0.2034(3) 0.1698(7) 0.134(4) Uani 1 1 d .
H20 H 0.3969 0.2205 0.1449 0.200 Uiso 1 1 calc R
O21 O 0.36490(18) 0.15931(16) 0.5283(4) 0.0620(19) Uani 1 1 d D
O22 O 0.4028(4) 0.2317(4) 0.3545(9) 0.181(5) Uani 1 1 d DU
O23 O 0.6635(5) 0.2232(5) 0.0990(11) 0.236(7) Uani 1 1 d DU
O24 O 0.1805(3) 0.8957(3) 0.6429(6) 0.122(3) Uani 1 1 d DU
N1 N 0.34274(18) 0.1079(2) 0.4231(4) 0.0470(19) Uani 1 1 d .
N2 N 0.3678(3) 0.1640(3) 0.3028(5) 0.083(3) Uani 1 1 d .
N3 N 0.3849(2) 0.18944(19) 0.6468(5) 0.071(3) Uani 1 1 d D
N4 N 0.3963(2) 0.2764(2) 0.3256(5) 0.074(3) Uani 1 1 d D
N5 N 0.6944(3) 0.2217(4) 0.2089(8) 0.124(4) Uani 1 1 d DU
N6 N 0.2090(3) 0.9404(3) 0.5541(6) 0.092(3) Uani 1 1 d DU
N7 N 0.6424(6) 0.2041(5) 0.9522(13) 0.230(9) Uani 1 1 d DU
C1 C 0.55016(19) 0.15970(19) 0.1371(4) 0.0201(15) Uani 1 1 d .
C2 C 0.57723(17) 0.15133(18) 0.1661(3) 0.0174(14) Uani 1 1 d .
C3 C 0.58944(18) 0.13461(17) 0.1196(4) 0.0198(15) Uani 1 1 d .
H3 H 0.5821 0.1298 0.0681 0.024 Uiso 1 1 calc R
C4 C 0.61278(17) 0.12470(17) 0.1489(3) 0.0157(14) Uani 1 1 d .
C5 C 0.62425(18) 0.13282(18) 0.2256(4) 0.0195(15) Uani 1 1 d .
H5 H 0.6391 0.1254 0.2460 0.023 Uiso 1 1 calc R
C6 C 0.61351(18) 0.15213(18) 0.2727(4) 0.0213(16) Uani 1 1 d .
C7 C 0.58940(18) 0.16065(18) 0.2424(3) 0.0202(15) Uani 1 1 d .
H7 H 0.5813 0.1726 0.2730 0.024 Uiso 1 1 calc R
C8 C 0.62670(19) 0.10647(19) 0.0972(4) 0.0268(17) Uani 1 1 d .
C9 C 0.4941(2) 0.20076(19) 0.3138(4) 0.0256(17) Uani 1 1 d .
C10 C 0.44650(17) 0.10951(19) 0.0861(4) 0.0257(16) Uani 1 1 d .
C11 C 0.41253(17) 0.07502(18) 0.0929(4) 0.0227(14) Uani 1 1 d .
C12 C 0.38655(18) 0.07190(19) 0.1429(4) 0.0261(17) Uani 1 1 d .
H12 H 0.3908 0.0908 0.1747 0.031 Uiso 1 1 calc R
C13 C 0.35446(17) 0.04128(18) 0.1465(4) 0.0201(15) Uani 1 1 d .
C14 C 0.34925(17) 0.01192(17) 0.1028(4) 0.0231(16) Uani 1 1 d .
H14 H 0.3280 -0.0092 0.1062 0.028 Uiso 1 1 calc R
C15 C 0.37581(18) 0.01437(18) 0.0545(4) 0.0209(15) Uani 1 1 d .
C16 C 0.40733(18) 0.04685(18) 0.0487(4) 0.0224(16) Uani 1 1 d .
H16 H 0.4248 0.0492 0.0145 0.027 Uiso 1 1 calc R
C17 C 0.32571(18) 0.03906(19) 0.1977(4) 0.0265(17) Uani 1 1 d .
C18 C 0.37099(18) -0.01724(18) 0.0092(4) 0.0209(15) Uani 1 1 d .
C19 C 0.49260(19) 0.21048(19) 0.0333(4) 0.0206(16) Uani 1 1 d .
C20 C 0.48121(19) 0.23452(19) -0.0023(4) 0.0213(16) Uani 1 1 d .
C21 C 0.46201(17) 0.24585(18) 0.0400(4) 0.0202(15) Uani 1 1 d .
H21 H 0.4574 0.2398 0.0922 0.024 Uiso 1 1 calc R
C22 C 0.44982(19) 0.26557(18) 0.0070(4) 0.0224(16) Uani 1 1 d .
C23 C 0.4773(2) 0.2658(2) -0.1129(4) 0.0331(19) Uani 1 1 d .
C24 C 0.45790(19) 0.2764(2) -0.0695(4) 0.0259(17) Uani 1 1 d .
H24 H 0.4502 0.2907 -0.0916 0.031 Uiso 1 1 calc R
C25 C 0.4897(2) 0.2454(2) -0.0798(4) 0.0315(19) Uani 1 1 d .
H25 H 0.5035 0.2388 -0.1086 0.038 Uiso 1 1 calc R
C26 C 0.4886(2) 0.2802(2) -0.1948(4) 0.040(2) Uani 1 1 d .
C27 C 0.42903(18) 0.27891(19) 0.0555(4) 0.0260(17) Uani 1 1 d .
C28 C 0.2973(2) 0.0563(2) 0.4822(5) 0.042(2) Uani 1 1 d .
H28A H 0.2919 0.0335 0.5028 0.050 Uiso 1 1 calc R
H28B H 0.2788 0.0524 0.4457 0.050 Uiso 1 1 calc R
C29 C 0.3303(2) 0.0714(2) 0.4410(5) 0.047(2) Uani 1 1 d .
H29A H 0.3477 0.0696 0.4727 0.056 Uiso 1 1 calc R
H29B H 0.3273 0.0584 0.3933 0.056 Uiso 1 1 calc R
C30 C 0.3190(2) 0.1136(2) 0.3684(5) 0.046(2) Uani 1 1 d .
H30A H 0.3128 0.0975 0.3248 0.055 Uiso 1 1 calc R
H30B H 0.2975 0.1082 0.3953 0.055 Uiso 1 1 calc R
C31 C 0.3345(3) 0.1469(4) 0.3416(7) 0.088(4) Uani 1 1 d U
H31A H 0.3367 0.1616 0.3857 0.105 Uiso 1 1 calc R
H31B H 0.3178 0.1479 0.3063 0.105 Uiso 1 1 calc R
C32 C 0.3935(3) 0.1586(3) 0.3539(8) 0.089(4) Uani 1 1 d U
H32A H 0.4151 0.1661 0.3251 0.107 Uiso 1 1 calc R
H32B H 0.3992 0.1735 0.3996 0.107 Uiso 1 1 calc R
C33 C 0.3792(3) 0.1216(3) 0.3789(6) 0.071(3) Uani 1 1 d .
H33A H 0.3959 0.1200 0.4132 0.085 Uiso 1 1 calc R
H33B H 0.3757 0.1069 0.3339 0.085 Uiso 1 1 calc R
C34 C 0.3635(3) 0.1493(3) 0.2202(7) 0.076(4) Uani 1 1 d .
H34A H 0.3648 0.1278 0.2205 0.091 Uiso 1 1 calc R
H34B H 0.3410 0.1441 0.1986 0.091 Uiso 1 1 calc R
C35 C 0.3934(3) 0.1775(3) 0.1731(6) 0.063(3) Uani 1 1 d .
H35A H 0.4159 0.1864 0.1992 0.076 Uiso 1 1 calc R
H35B H 0.3947 0.1691 0.1217 0.076 Uiso 1 1 calc R
C36 C 0.3718(2) 0.1590(2) 0.5981(5) 0.058(3) Uani 1 1 d D
C37 C 0.3868(3) 0.2204(2) 0.6125(8) 0.089(4) Uani 1 1 d D
H37A H 0.3944 0.2387 0.6511 0.134 Uiso 1 1 calc R
H37B H 0.3639 0.2148 0.5936 0.134 Uiso 1 1 calc R
H37C H 0.4033 0.2285 0.5702 0.134 Uiso 1 1 calc R
C38 C 0.3958(4) 0.1899(4) 0.7267(5) 0.109(5) Uani 1 1 d D
H38A H 0.4017 0.2120 0.7503 0.163 Uiso 1 1 calc R
H38B H 0.4161 0.1868 0.7276 0.163 Uiso 1 1 calc R
H38C H 0.3769 0.1711 0.7551 0.163 Uiso 1 1 calc R
C39 C 0.4161(4) 0.2642(4) 0.3683(11) 0.148(7) Uani 1 1 d DU
C40 C 0.4100(3) 0.3140(2) 0.3262(7) 0.082(4) Uani 1 1 d DU
H40A H 0.3952 0.3195 0.2953 0.122 Uiso 1 1 calc R
H40B H 0.4335 0.3258 0.3050 0.122 Uiso 1 1 calc R
H40C H 0.4107 0.3218 0.3786 0.122 Uiso 1 1 calc R
C41 C 0.3649(3) 0.2536(4) 0.2802(8) 0.121(5) Uani 1 1 d DU
H41A H 0.3564 0.2675 0.2553 0.182 Uiso 1 1 calc R
H41B H 0.3469 0.2367 0.3139 0.182 Uiso 1 1 calc R
H41C H 0.3706 0.2415 0.2414 0.182 Uiso 1 1 calc R
C42 C 0.6780(5) 0.2087(5) 0.1340(9) 0.149(6) Uani 1 1 d DU
C43 C 0.6859(5) 0.2443(5) 0.2553(10) 0.152(6) Uani 1 1 d DU
H43A H 0.6988 0.2500 0.3033 0.227 Uiso 1 1 calc R
H43B H 0.6611 0.2321 0.2661 0.227 Uiso 1 1 calc R
H43C H 0.6923 0.2655 0.2271 0.227 Uiso 1 1 calc R
C44 C 0.7122(3) 0.2042(3) 0.2413(7) 0.089(3) Uani 1 1 d DU
H44A H 0.7221 0.2143 0.2909 0.134 Uiso 1 1 calc R
H44B H 0.7307 0.2070 0.2068 0.134 Uiso 1 1 calc R
H44C H 0.6956 0.1795 0.2477 0.134 Uiso 1 1 calc R
C45 C 0.1803(3) 0.9201(3) 0.6061(8) 0.110(4) Uani 1 1 d DU
C46 C 0.2096(4) 0.9689(3) 0.5111(7) 0.099(4) Uani 1 1 d DU
H46A H 0.2306 0.9802 0.4799 0.148 Uiso 1 1 calc R
H46B H 0.2095 0.9857 0.5466 0.148 Uiso 1 1 calc R
H46C H 0.1893 0.9598 0.4780 0.148 Uiso 1 1 calc R
C47 C 0.2437(3) 0.9444(6) 0.5600(12) 0.166(6) Uani 1 1 d DU
H47A H 0.2586 0.9602 0.5201 0.248 Uiso 1 1 calc R
H47B H 0.2420 0.9219 0.5535 0.248 Uiso 1 1 calc R
H47C H 0.2535 0.9538 0.6101 0.248 Uiso 1 1 calc R
C48 C 0.6369(4) 0.1702(5) 0.9261(9) 0.123(5) Uani 1 1 d DU
H48A H 0.6275 0.1536 0.9680 0.184 Uiso 1 1 calc R
H48B H 0.6590 0.1727 0.9096 0.184 Uiso 1 1 calc R
H48C H 0.6207 0.1620 0.8833 0.184 Uiso 1 1 calc R
C49 C 0.6581(7) 0.2360(7) 0.9046(15) 0.245(13) Uani 1 1 d DU
H49A H 0.6590 0.2551 0.9340 0.368 Uiso 1 1 calc R
H49B H 0.6440 0.2320 0.8589 0.368 Uiso 1 1 calc R
H49C H 0.6815 0.2418 0.8897 0.368 Uiso 1 1 calc R
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
O14 Zn1 O1 123.0(2) . .
O14 Zn1 O5 117.7(2) . .
O1 Zn1 O5 107.4(2) . .
O14 Zn1 O8 101.2(3) . .
O1 Zn1 O8 108.9(3) . .
O5 Zn1 O8 93.8(2) . .
O2 Zn2 O16 114.6(2) . 18_544
O2 Zn2 O13 118.8(2) . .
O16 Zn2 O13 106.9(2) 18_544 .
O2 Zn2 O7 104.9(3) . .
O16 Zn2 O7 100.4(2) 18_544 .
O13 Zn2 O7 109.6(2) . .
O17 Zn3 O4 103.86(19) 2_655 .
O17 Zn3 O12 99.80(19) 2_655 10_655
O4 Zn3 O12 132.6(2) . 10_655
O17 Zn3 O9 127.9(2) 2_655 14
O4 Zn3 O9 98.43(19) . 14
O12 Zn3 O9 98.4(2) 10_655 14
C1 O1 Zn1 132.9(4) . .
C1 O2 Zn2 136.2(5) . .
C8 O4 Zn3 115.5(4) . .
C9 O5 Zn1 107.7(5) . .
C10 O7 Zn2 131.7(5) . .
C10 O8 Zn1 137.8(5) . .
C17 O9 Zn3 116.9(4) . 15_445
C18 O12 Zn3 112.2(4) . 10_655
C19 O13 Zn2 134.0(4) . .
C19 O14 Zn1 131.4(5) . .
C26 O16 Zn2 115.9(5) . 17_554
C27 O17 Zn3 123.0(4) . 3_665
C28 O19 H19 109.5 . .
C35 O20 H20 109.5 . .
C29 N1 C30 114.0(7) . .
C29 N1 C33 105.7(7) . .
C30 N1 C33 106.5(6) . .
C31 N2 C34 109.5(10) . .
C31 N2 C32 106.6(9) . .
C34 N2 C32 114.1(9) . .
C36 N3 C37 116.5(8) . .
C36 N3 C38 122.8(9) . .
C37 N3 C38 120.7(10) . .
C39 N4 C40 116.0(10) . .
C39 N4 C41 124.0(11) . .
C40 N4 C41 120.0(11) . .
C42 N5 C44 115.2(12) . .
C42 N5 C43 120.7(14) . .
C44 N5 C43 122.4(13) . .
C45 N6 C46 119.4(10) . .
C45 N6 C47 125.1(12) . .
C46 N6 C47 111.5(12) . .
C48 N7 C49 124(2) . .
O1 C1 O2 124.7(6) . .
O1 C1 C2 119.7(6) . .
O2 C1 C2 115.6(6) . .
C3 C2 C7 120.9(6) . .
C3 C2 C1 120.7(6) . .
C7 C2 C1 118.4(6) . .
C2 C3 C4 120.2(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.4(6) . .
C3 C4 C8 120.4(5) . .
C5 C4 C8 120.2(6) . .
C4 C5 C6 120.7(6) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 118.2(6) . .
C7 C6 C9 122.5(6) . 18_545
C5 C6 C9 119.2(6) . 18_545
C6 C7 C2 120.3(6) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O3 C8 O4 124.9(6) . .
O3 C8 C4 120.1(6) . .
O4 C8 C4 115.0(6) . .
O6 C9 O5 119.5(7) . .
O6 C9 C6 121.4(7) . 17
O5 C9 C6 119.0(6) . 17
O7 C10 O8 125.5(6) . .
O7 C10 C11 118.3(6) . .
O8 C10 C11 116.2(6) . .
C16 C11 C12 120.0(6) . .
C16 C11 C10 119.8(6) . .
C12 C11 C10 120.1(6) . .
C11 C12 C13 121.0(6) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 119.2(6) . .
C12 C13 C17 120.3(6) . .
C14 C13 C17 120.5(6) . .
C15 C14 C13 120.1(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 118.8(6) . .
C14 C15 C18 120.7(6) . .
C16 C15 C18 120.5(6) . .
C11 C16 C15 120.7(6) . .
C11 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
O10 C17 O9 124.6(6) . .
O10 C17 C13 119.8(6) . .
O9 C17 C13 115.5(6) . .
O11 C18 O12 123.8(6) . .
O11 C18 C15 120.0(6) . .
O12 C18 C15 116.2(6) . .
O13 C19 O14 126.8(6) . .
O13 C19 C20 117.3(5) . .
O14 C19 C20 115.8(6) . .
C21 C20 C25 119.1(6) . .
C21 C20 C19 120.9(6) . .
C25 C20 C19 120.0(6) . .
C22 C21 C20 121.2(6) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C24 120.3(6) . .
C21 C22 C27 120.8(6) . .
C24 C22 C27 118.8(6) . .
C24 C23 C25 120.3(6) . .
C24 C23 C26 119.4(7) . .
C25 C23 C26 120.0(7) . .
C23 C24 C22 119.8(7) . .
C23 C24 H24 120.1 . .
C22 C24 H24 120.1 . .
C23 C25 C20 119.2(6) . .
C23 C25 H25 120.4 . .
C20 C25 H25 120.4 . .
O15 C26 O16 123.6(7) . .
O15 C26 C23 119.3(7) . .
O16 C26 C23 117.1(7) . .
O18 C27 O17 126.0(7) . .
O18 C27 C22 118.2(6) . .
O17 C27 C22 115.8(6) . .
C29 C28 O19 113.6(7) . .
C29 C28 H28A 108.8 . .
O19 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
O19 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
N1 C29 C28 110.4(8) . .
N1 C29 H29A 109.6 . .
C28 C29 H29A 109.6 . .
N1 C29 H29B 109.6 . .
C28 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C31 C30 N1 112.1(9) . .
C31 C30 H30A 109.2 . .
N1 C30 H30A 109.2 . .
C31 C30 H30B 109.2 . .
N1 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 N2 124.0(11) . .
C30 C31 H31A 106.3 . .
N2 C31 H31A 106.3 . .
C30 C31 H31B 106.3 . .
N2 C31 H31B 106.3 . .
H31A C31 H31B 106.4 . .
C33 C32 N2 113.3(10) . .
C33 C32 H32A 108.9 . .
N2 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
N2 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 N1 110.3(9) . .
C32 C33 H33A 109.6 . .
N1 C33 H33A 109.6 . .
C32 C33 H33B 109.6 . .
N1 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C35 C34 N2 106.3(9) . .
C35 C34 H34A 110.5 . .
N2 C34 H34A 110.5 . .
C35 C34 H34B 110.5 . .
N2 C34 H34B 110.5 . .
H34A C34 H34B 108.7 . .
O20 C35 C34 100.0(9) . .
O20 C35 H35A 111.8 . .
C34 C35 H35A 111.8 . .
O20 C35 H35B 111.8 . .
C34 C35 H35B 111.8 . .
H35A C35 H35B 109.5 . .
O21 C36 N3 122.8(8) . .
N3 C37 H37A 109.5 . .
N3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N3 C38 H38A 109.5 . .
N3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O22 C39 N4 107.5(13) . .
N4 C40 H40A 109.5 . .
N4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N4 C41 H41A 109.5 . .
N4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O23 C42 N5 120.3(17) . .
N5 C43 H43A 109.5 . .
N5 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N5 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N5 C44 H44A 109.5 . .
N5 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N5 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O24 C45 N6 118.0(11) . .
N6 C46 H46A 109.5 . .
N6 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N6 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N6 C47 H47A 109.5 . .
N6 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N6 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N7 C48 H48A 109.5 . .
N7 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N7 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N7 C49 H49A 109.5 . .
N7 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N7 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O14 1.938(5) .
Zn1 O1 1.937(5) .
Zn1 O5 1.945(5) .
Zn1 O8 1.970(5) .
Zn2 O2 1.919(5) .
Zn2 O16 1.929(4) 18_544
Zn2 O13 1.947(5) .
Zn2 O7 1.955(5) .
Zn3 O17 1.946(4) 2_655
Zn3 O4 1.957(4) .
Zn3 O12 1.969(4) 10_655
Zn3 O9 1.970(5) 14
O1 C1 1.253(8) .
O2 C1 1.268(8) .
O3 C8 1.233(8) .
O4 C8 1.288(8) .
O5 C9 1.250(8) .
O6 C9 1.248(9) .
O7 C10 1.227(8) .
O8 C10 1.251(9) .
O9 C17 1.296(8) .
O9 Zn3 1.970(5) 15_445
O10 C17 1.222(8) .
O11 C18 1.232(8) .
O12 C18 1.251(8) .
O12 Zn3 1.969(4) 10_655
O13 C19 1.236(8) .
O14 C19 1.249(8) .
O15 C26 1.225(10) .
O16 C26 1.225(9) .
O16 Zn2 1.929(4) 17_554
O17 C27 1.256(8) .
O17 Zn3 1.946(4) 3_665
O18 C27 1.236(8) .
O19 C28 1.476(10) .
O19 H19 0.8200 .
O20 C35 1.438(13) .
O20 H20 0.8200 .
O21 C36 1.240(5) .
O22 C39 1.262(5) .
O23 C42 1.254(5) .
O24 C45 1.245(5) .
N1 C29 1.443(11) .
N1 C30 1.511(10) .
N1 C33 1.591(12) .
N2 C31 1.428(14) .
N2 C34 1.533(14) .
N2 C32 1.537(14) .
N3 C36 1.431(5) .
N3 C37 1.445(5) .
N3 C38 1.453(5) .
N4 C39 1.433(5) .
N4 C40 1.443(5) .
N4 C41 1.458(5) .
N5 C42 1.447(5) .
N5 C44 1.452(5) .
N5 C43 1.456(5) .
N6 C45 1.432(5) .
N6 C46 1.438(5) .
N6 C47 1.446(5) .
N7 C48 1.453(5) .
N7 C49 1.460(5) .
C1 C2 1.492(9) .
C2 C3 1.361(9) .
C2 C7 1.399(8) .
C3 C4 1.390(9) .
C3 H3 0.9300 .
C4 C5 1.394(8) .
C4 C8 1.512(9) .
C5 C6 1.411(9) .
C5 H5 0.9300 .
C6 C7 1.386(9) .
C6 C9 1.469(9) 18_545
C7 H7 0.9300 .
C9 C6 1.469(9) 17
C10 C11 1.505(9) .
C11 C16 1.368(9) .
C11 C12 1.378(9) .
C12 C13 1.376(9) .
C12 H12 0.9300 .
C13 C14 1.406(9) .
C13 C17 1.500(9) .
C14 C15 1.389(9) .
C14 H14 0.9300 .
C15 C16 1.406(9) .
C15 C18 1.509(9) .
C16 H16 0.9300 .
C19 C20 1.503(9) .
C20 C21 1.379(9) .
C20 C25 1.402(9) .
C21 C22 1.347(9) .
C21 H21 0.9300 .
C22 C24 1.383(9) .
C22 C27 1.549(10) .
C23 C24 1.374(9) .
C23 C25 1.381(9) .
C23 C26 1.522(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C28 C29 1.442(12) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.346(14) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.480(16) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.509(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
