#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315423.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_4315423
loop_
_publ_author_name
'Xiaoyan Zhou'
'Bingran Yu'
'Yanling Guo'
'Xiaoliang Tang'
'Huihui Zhang'
'Weisheng Liu'
_publ_section_title
;
 Both Visual and Fluorescent Sensor for Zn2+ Based on Quinoline Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4002
_journal_page_last               4007
_journal_paper_doi               10.1021/ic901354x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C36 H30 N4 O5 Zn'
_chemical_formula_weight         664.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.507(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.752(6)
_cell_length_b                   12.843(5)
_cell_length_c                   16.098(6)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.80
_cell_volume                     3126(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16285
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0420
_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)+(0.0350P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4179
_reflns_number_total             5815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901354x_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3126.0(19)
_cod_database_code               4315423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.72550(2) 0.83732(3) 0.44455(2) 0.04154(12) Uani 1 1 d . A .
C1 C 0.6090(2) 1.0368(3) 0.4374(2) 0.0563(8) Uani 1 1 d . . .
H1 H 0.6016 1.0447 0.3771 0.068 Uiso 1 1 calc R . .
C2 C 0.5680(2) 1.1084(3) 0.4722(3) 0.0652(10) Uani 1 1 d . . .
H2A H 0.5365 1.1644 0.4365 0.078 Uiso 1 1 calc R . .
C3 C 0.5749(2) 1.0953(3) 0.5577(3) 0.0628(9) Uani 1 1 d . . .
H3 H 0.5469 1.1415 0.5810 0.075 Uiso 1 1 calc R . .
C4 C 0.62384(19) 1.0125(2) 0.6117(2) 0.0487(8) Uani 1 1 d . . .
C5 C 0.6314(2) 0.9898(3) 0.7000(2) 0.0579(9) Uani 1 1 d . . .
H5 H 0.6035 1.0320 0.7265 0.069 Uiso 1 1 calc R . .
C6 C 0.6788(2) 0.9069(3) 0.7464(2) 0.0580(9) Uani 1 1 d . . .
H6 H 0.6814 0.8906 0.8038 0.070 Uiso 1 1 calc R . .
C7 C 0.72402(19) 0.8453(2) 0.7100(2) 0.0472(7) Uani 1 1 d . . .
H7 H 0.7566 0.7886 0.7435 0.057 Uiso 1 1 calc R . .
C8 C 0.72148(17) 0.8665(2) 0.6261(2) 0.0397(7) Uani 1 1 d . . .
C9 C 0.66642(17) 0.9473(2) 0.5732(2) 0.0407(7) Uani 1 1 d . . .
C10 C 0.84258(18) 0.7699(2) 0.6386(2) 0.0428(7) Uani 1 1 d . . .
H10 H 0.8579 0.7720 0.7014 0.051 Uiso 1 1 calc R . .
C11 C 0.90228(18) 0.7176(2) 0.61174(19) 0.0403(7) Uani 1 1 d . . .
C12 C 0.98015(19) 0.6806(2) 0.6836(2) 0.0496(8) Uani 1 1 d . . .
H12 H 0.9871 0.6879 0.7438 0.059 Uiso 1 1 calc R . .
C13 C 1.0460(2) 0.6343(3) 0.6687(2) 0.0530(8) Uani 1 1 d . . .
C14 C 1.0339(2) 0.6254(2) 0.5782(2) 0.0514(8) Uani 1 1 d . . .
H14 H 1.0785 0.5952 0.5666 0.062 Uiso 1 1 calc R . .
C15 C 0.95965(19) 0.6589(2) 0.5060(2) 0.0454(7) Uani 1 1 d . . .
C16 C 0.89055(18) 0.7064(2) 0.52028(19) 0.0395(7) Uani 1 1 d . . .
C17 C 1.1300(2) 0.5981(4) 0.7477(2) 0.0844(13) Uani 1 1 d . . .
H17A H 1.1414 0.6403 0.8008 0.127 Uiso 1 1 calc R . .
H17B H 1.1784 0.6042 0.7311 0.127 Uiso 1 1 calc R . .
H17C H 1.1236 0.5267 0.7614 0.127 Uiso 1 1 calc R . .
C18 C 0.9484(2) 0.6512(3) 0.4094(2) 0.0582(9) Uani 1 1 d . . .
H18A H 1.0023 0.6240 0.4092 0.070 Uiso 1 1 calc R . .
H18B H 0.9010 0.6028 0.3758 0.070 Uiso 1 1 calc R . .
C19 C 0.8696(2) 1.0191(3) 0.5053(3) 0.0668(10) Uani 1 1 d . . .
H19 H 0.8754 1.0079 0.5647 0.080 Uiso 1 1 calc R . .
C20 C 0.9257(2) 1.0912(3) 0.4920(4) 0.0816(13) Uani 1 1 d . . .
H20 H 0.9657 1.1295 0.5415 0.098 Uiso 1 1 calc R . .
C21 C 0.9215(2) 1.1047(3) 0.4086(4) 0.0816(13) Uani 1 1 d . . .
H21 H 0.9600 1.1508 0.3998 0.098 Uiso 1 1 calc R . .
C22 C 0.8597(2) 1.0503(3) 0.3345(3) 0.0665(10) Uani 1 1 d . . .
C23 C 0.8501(3) 1.0590(4) 0.2443(4) 0.0912(14) Uani 1 1 d . . .
H23 H 0.8878 1.1024 0.2314 0.109 Uiso 1 1 calc R . .
C24 C 0.7868(3) 1.0051(4) 0.1756(3) 0.0928(14) Uani 1 1 d . . .
H24 H 0.7825 1.0102 0.1162 0.111 Uiso 1 1 calc R . .
C25 C 0.7278(3) 0.9418(3) 0.1923(3) 0.0667(10) Uani 1 1 d . . .
H25 H 0.6841 0.9057 0.1440 0.080 Uiso 1 1 calc R . .
C26 C 0.7335(2) 0.9325(2) 0.2788(2) 0.0477(7) Uani 1 1 d . . .
C27 C 0.80221(19) 0.9839(2) 0.3519(2) 0.0503(8) Uani 1 1 d . . .
C28 C 0.59556(19) 0.8599(2) 0.2453(2) 0.0450(7) Uani 1 1 d . . .
H28 H 0.5776 0.8919 0.1883 0.054 Uiso 1 1 calc R . .
C29 C 0.53123(18) 0.8012(2) 0.2596(2) 0.0456(7) Uani 1 1 d . . .
C30 C 0.4451(2) 0.8042(3) 0.1893(2) 0.0575(9) Uani 1 1 d . . .
H30 H 0.4338 0.8445 0.1375 0.069 Uiso 1 1 calc R . .
C31 C 0.3769(2) 0.7502(3) 0.1937(3) 0.0656(10) Uani 1 1 d . . .
C32 C 0.3960(2) 0.6902(3) 0.2707(3) 0.0693(11) Uani 1 1 d . A .
H32 H 0.3502 0.6531 0.2750 0.083 Uiso 1 1 calc R . .
C33 C 0.4780(2) 0.6824(3) 0.3407(3) 0.0568(9) Uani 1 1 d . . .
C34 C 0.54886(19) 0.7403(2) 0.3382(2) 0.0458(7) Uani 1 1 d . A .
C35 C 0.2845(2) 0.7574(4) 0.1170(3) 0.1080(17) Uani 1 1 d . . .
H35A H 0.2833 0.8083 0.0728 0.162 Uiso 1 1 calc R . .
H35B H 0.2440 0.7776 0.1419 0.162 Uiso 1 1 calc R . .
H35C H 0.2673 0.6909 0.0874 0.162 Uiso 1 1 calc R . .
N1 N 0.65687(15) 0.95963(19) 0.48589(17) 0.0441(6) Uani 1 1 d . . .
N2 N 0.77007(14) 0.81436(18) 0.58611(16) 0.0386(6) Uani 1 1 d . . .
N3 N 0.80971(15) 0.96716(19) 0.43782(19) 0.0489(6) Uani 1 1 d . . .
N4 N 0.67655(15) 0.87336(18) 0.30354(16) 0.0418(6) Uani 1 1 d . . .
O1 O 0.82125(12) 0.73789(16) 0.44935(13) 0.0471(5) Uani 1 1 d . . .
O2 O 0.92890(15) 0.7485(2) 0.36498(15) 0.0632(6) Uani 1 1 d . . .
H2 H 0.8850 0.7732 0.3677 0.095 Uiso 1 1 calc R . .
O3 O 0.62559(13) 0.73420(16) 0.40735(14) 0.0508(5) Uani 1 1 d . . .
O5 O 0.7189(8) 0.5320(11) 0.4670(8) 0.446(7) Uiso 1 1 d . . .
C36 C 0.4957(3) 0.6167(4) 0.4233(3) 0.0813(12) Uani 0.700(7) 1 d PD A 1
H36A H 0.4397 0.5909 0.4194 0.098 Uiso 0.700(7) 1 calc PRD A 1
H36B H 0.5306 0.5570 0.4222 0.098 Uiso 0.700(7) 1 calc PR A 1
O4 O 0.5397(3) 0.6680(4) 0.5070(3) 0.0856(17) Uani 0.700(7) 1 d PD A 1
H4 H 0.5781 0.7058 0.5046 0.128 Uiso 0.700(7) 1 calc PR A 1
C36' C 0.4957(3) 0.6167(4) 0.4233(3) 0.0813(12) Uani 0.300(7) 1 d P A 2
O4' O 0.5601(10) 0.5478(10) 0.4375(9) 0.135(6) Uani 0.300(7) 1 d PD A 2
H4' H 0.5591 0.5308 0.3879 0.203 Uiso 0.300(7) 1 calc PR A 2
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
_geom_angle_publ_flag
O3 Zn1 O1 98.04(9) . . ?
O3 Zn1 N2 95.30(9) . . ?
O1 Zn1 N2 87.95(8) . . ?
O3 Zn1 N4 86.33(9) . . ?
O1 Zn1 N4 96.55(8) . . ?
N2 Zn1 N4 174.96(9) . . ?
O3 Zn1 N1 94.79(9) . . ?
O1 Zn1 N1 160.40(8) . . ?
N2 Zn1 N1 76.12(9) . . ?
N4 Zn1 N1 99.01(9) . . ?
O3 Zn1 N3 161.02(9) . . ?
O1 Zn1 N3 88.05(9) . . ?
N2 Zn1 N3 102.90(9) . . ?
N4 Zn1 N3 75.09(9) . . ?
N1 Zn1 N3 84.52(9) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 124.3(3) . . ?
C3 C4 C9 116.9(3) . . ?
C5 C4 C9 118.8(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 N2 125.6(3) . . ?
C9 C8 N2 115.7(3) . . ?
N1 C9 C4 122.2(3) . . ?
N1 C9 C8 117.9(3) . . ?
C4 C9 C8 119.9(3) . . ?
N2 C10 C11 127.2(3) . . ?
N2 C10 H10 116.4 . . ?
C11 C10 H10 116.4 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 C10 115.9(3) . . ?
C16 C11 C10 124.7(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C17 121.2(3) . . ?
C14 C13 C17 121.5(3) . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 117.1(3) . . ?
O1 C16 C11 124.0(3) . . ?
O1 C16 C15 118.6(3) . . ?
C11 C16 C15 117.4(3) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C15 111.7(3) . . ?
O2 C18 H18A 109.3 . . ?
C15 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
C15 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C20 122.6(4) . . ?
N3 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 124.4(4) . . ?
C21 C22 C27 117.2(4) . . ?
C23 C22 C27 118.4(4) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 N4 125.5(3) . . ?
C25 C26 C27 119.2(3) . . ?
N4 C26 C27 115.3(3) . . ?
N3 C27 C22 122.1(3) . . ?
N3 C27 C26 117.7(3) . . ?
C22 C27 C26 120.2(3) . . ?
N4 C28 C29 126.3(3) . . ?
N4 C28 H28 116.8 . . ?
C29 C28 H28 116.8 . . ?
C30 C29 C34 119.1(3) . . ?
C30 C29 C28 116.6(3) . . ?
C34 C29 C28 124.3(3) . . ?
C31 C30 C29 122.6(4) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 117.2(3) . . ?
C30 C31 C35 120.8(4) . . ?
C32 C31 C35 122.0(4) . . ?
C33 C32 C31 123.4(3) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 C36 121.5(3) . . ?
C34 C33 C36 118.4(3) . . ?
O3 C34 C29 123.7(3) . . ?
O3 C34 C33 118.6(3) . . ?
C29 C34 C33 117.6(3) . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 C9 118.5(3) . . ?
C1 N1 Zn1 128.8(2) . . ?
C9 N1 Zn1 112.66(18) . . ?
C10 N2 C8 118.9(2) . . ?
C10 N2 Zn1 125.15(19) . . ?
C8 N2 Zn1 115.21(18) . . ?
C19 N3 C27 118.1(3) . . ?
C19 N3 Zn1 128.6(3) . . ?
C27 N3 Zn1 112.88(19) . . ?
C28 N4 C26 119.9(3) . . ?
C28 N4 Zn1 123.7(2) . . ?
C26 N4 Zn1 115.34(19) . . ?
C16 O1 Zn1 128.75(18) . . ?
C18 O2 H2 109.5 . . ?
C34 O3 Zn1 127.50(19) . . ?
O4 C36 C33 114.5(4) . . ?
O4 C36 H36A 108.6 . . ?
C33 C36 H36A 108.6 . . ?
O4 C36 H36B 108.6 . . ?
C33 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.013(2) . ?
Zn1 O1 2.026(2) . ?
Zn1 N2 2.091(2) . ?
Zn1 N4 2.106(2) . ?
Zn1 N1 2.212(2) . ?
Zn1 N3 2.217(3) . ?
C1 N1 1.303(4) . ?
C1 C2 1.400(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 C9 1.406(4) . ?
C5 C6 1.346(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(4) . ?
C8 N2 1.406(3) . ?
C9 N1 1.354(4) . ?
C10 N2 1.278(3) . ?
C10 C11 1.418(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C17 1.508(4) . ?
C14 C15 1.355(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(4) . ?
C15 C18 1.487(4) . ?
C16 O1 1.294(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O2 1.406(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.301(4) . ?
C19 C20 1.399(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.326(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(6) . ?
C22 C27 1.403(4) . ?
C23 C24 1.348(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.405(4) . ?
C26 C27 1.406(4) . ?
C27 N3 1.351(4) . ?
C28 N4 1.286(3) . ?
C28 C29 1.413(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(4) . ?
C29 C34 1.406(4) . ?
C30 C31 1.364(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(5) . ?
C31 C35 1.511(5) . ?
C32 C33 1.355(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.415(4) . ?
C33 C36 1.493(5) . ?
C34 O3 1.291(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O2 H2 0.8200 . ?
C36 O4 1.391(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O4 H4 0.8200 . ?
O4' H4' 0.8200 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.9(5) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 -176.9(3) . . . . ?
C2 C3 C4 C9 1.7(5) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C9 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 2.7(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 -5.0(4) . . . . ?
C6 C7 C8 N2 174.8(3) . . . . ?
C3 C4 C9 N1 -3.7(4) . . . . ?
C5 C4 C9 N1 175.0(3) . . . . ?
C3 C4 C9 C8 175.9(3) . . . . ?
C5 C4 C9 C8 -5.4(4) . . . . ?
C7 C8 C9 N1 -172.6(3) . . . . ?
N2 C8 C9 N1 7.6(4) . . . . ?
C7 C8 C9 C4 7.8(4) . . . . ?
N2 C8 C9 C4 -172.0(2) . . . . ?
N2 C10 C11 C12 176.3(3) . . . . ?
N2 C10 C11 C16 0.0(5) . . . . ?
C16 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C13 -176.1(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C12 C13 C17 178.2(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C17 C13 C14 C15 -178.9(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C13 C14 C15 C18 178.5(3) . . . . ?
C12 C11 C16 O1 -180.0(3) . . . . ?
C10 C11 C16 O1 -3.8(5) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C10 C11 C16 C15 175.3(3) . . . . ?
C14 C15 C16 O1 179.4(3) . . . . ?
C18 C15 C16 O1 1.6(4) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C18 C15 C16 C11 -177.5(3) . . . . ?
C14 C15 C18 O2 -124.7(3) . . . . ?
C16 C15 C18 O2 53.1(4) . . . . ?
N3 C19 C20 C21 -3.3(6) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C20 C21 C22 C23 -179.9(4) . . . . ?
C20 C21 C22 C27 1.3(6) . . . . ?
C21 C22 C23 C24 -178.4(4) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 N4 178.3(3) . . . . ?
C24 C25 C26 C27 -2.8(5) . . . . ?
C21 C22 C27 N3 -4.4(5) . . . . ?
C23 C22 C27 N3 176.7(3) . . . . ?
C21 C22 C27 C26 175.1(3) . . . . ?
C23 C22 C27 C26 -3.8(5) . . . . ?
C25 C26 C27 N3 -175.5(3) . . . . ?
N4 C26 C27 N3 3.5(4) . . . . ?
C25 C26 C27 C22 5.0(5) . . . . ?
N4 C26 C27 C22 -176.0(3) . . . . ?
N4 C28 C29 C30 174.9(3) . . . . ?
N4 C28 C29 C34 -5.9(5) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 179.3(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C29 C30 C31 C35 178.8(3) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C35 C31 C32 C33 -179.8(4) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C31 C32 C33 C36 179.7(4) . . . . ?
C30 C29 C34 O3 -178.5(3) . . . . ?
C28 C29 C34 O3 2.3(5) . . . . ?
C30 C29 C34 C33 1.7(4) . . . . ?
C28 C29 C34 C33 -177.5(3) . . . . ?
C32 C33 C34 O3 177.5(3) . . . . ?
C36 C33 C34 O3 -0.3(5) . . . . ?
C32 C33 C34 C29 -2.7(5) . . . . ?
C36 C33 C34 C29 179.6(3) . . . . ?
C2 C1 N1 C9 1.0(5) . . . . ?
C2 C1 N1 Zn1 179.1(2) . . . . ?
C4 C9 N1 C1 2.4(4) . . . . ?
C8 C9 N1 C1 -177.2(3) . . . . ?
C4 C9 N1 Zn1 -176.1(2) . . . . ?
C8 C9 N1 Zn1 4.3(3) . . . . ?
O3 Zn1 N1 C1 -93.8(3) . . . . ?
O1 Zn1 N1 C1 135.4(3) . . . . ?
N2 Zn1 N1 C1 171.9(3) . . . . ?
N4 Zn1 N1 C1 -6.8(3) . . . . ?
N3 Zn1 N1 C1 67.2(3) . . . . ?
O3 Zn1 N1 C9 84.46(19) . . . . ?
O1 Zn1 N1 C9 -46.4(4) . . . . ?
N2 Zn1 N1 C9 -9.83(18) . . . . ?
N4 Zn1 N1 C9 171.50(19) . . . . ?
N3 Zn1 N1 C9 -114.6(2) . . . . ?
C11 C10 N2 C8 -177.1(3) . . . . ?
C11 C10 N2 Zn1 -7.4(4) . . . . ?
C7 C8 N2 C10 -25.5(4) . . . . ?
C9 C8 N2 C10 154.2(3) . . . . ?
C7 C8 N2 Zn1 163.7(2) . . . . ?
C9 C8 N2 Zn1 -16.5(3) . . . . ?
O3 Zn1 N2 C10 110.2(2) . . . . ?
O1 Zn1 N2 C10 12.3(2) . . . . ?
N4 Zn1 N2 C10 -141.1(9) . . . . ?
N1 Zn1 N2 C10 -156.2(3) . . . . ?
N3 Zn1 N2 C10 -75.2(2) . . . . ?
O3 Zn1 N2 C8 -79.7(2) . . . . ?
O1 Zn1 N2 C8 -177.61(19) . . . . ?
N4 Zn1 N2 C8 29.0(11) . . . . ?
N1 Zn1 N2 C8 13.92(18) . . . . ?
N3 Zn1 N2 C8 94.86(19) . . . . ?
C20 C19 N3 C27 0.2(5) . . . . ?
C20 C19 N3 Zn1 172.1(3) . . . . ?
C22 C27 N3 C19 3.6(5) . . . . ?
C26 C27 N3 C19 -175.9(3) . . . . ?
C22 C27 N3 Zn1 -169.5(2) . . . . ?
C26 C27 N3 Zn1 11.0(3) . . . . ?
O3 Zn1 N3 C19 160.7(3) . . . . ?
O1 Zn1 N3 C19 -90.0(3) . . . . ?
N2 Zn1 N3 C19 -2.5(3) . . . . ?
N4 Zn1 N3 C19 172.7(3) . . . . ?
N1 Zn1 N3 C19 71.9(3) . . . . ?
O3 Zn1 N3 C27 -27.1(4) . . . . ?
O1 Zn1 N3 C27 82.2(2) . . . . ?
N2 Zn1 N3 C27 169.67(19) . . . . ?
N4 Zn1 N3 C27 -15.1(2) . . . . ?
N1 Zn1 N3 C27 -115.9(2) . . . . ?
C29 C28 N4 C26 178.8(3) . . . . ?
C29 C28 N4 Zn1 -13.8(4) . . . . ?
C25 C26 N4 C28 -29.9(5) . . . . ?
C27 C26 N4 C28 151.1(3) . . . . ?
C25 C26 N4 Zn1 161.6(3) . . . . ?
C27 C26 N4 Zn1 -17.4(3) . . . . ?
O3 Zn1 N4 C28 25.2(2) . . . . ?
O1 Zn1 N4 C28 122.9(2) . . . . ?
N2 Zn1 N4 C28 -83.8(10) . . . . ?
N1 Zn1 N4 C28 -69.0(2) . . . . ?
N3 Zn1 N4 C28 -150.9(2) . . . . ?
O3 Zn1 N4 C26 -166.8(2) . . . . ?
O1 Zn1 N4 C26 -69.1(2) . . . . ?
N2 Zn1 N4 C26 84.2(10) . . . . ?
N1 Zn1 N4 C26 99.0(2) . . . . ?
N3 Zn1 N4 C26 17.13(19) . . . . ?
C11 C16 O1 Zn1 15.3(4) . . . . ?
C15 C16 O1 Zn1 -163.9(2) . . . . ?
O3 Zn1 O1 C16 -111.6(2) . . . . ?
N2 Zn1 O1 C16 -16.5(2) . . . . ?
N4 Zn1 O1 C16 161.2(2) . . . . ?
N1 Zn1 O1 C16 18.8(4) . . . . ?
N3 Zn1 O1 C16 86.5(2) . . . . ?
C29 C34 O3 Zn1 22.3(4) . . . . ?
C33 C34 O3 Zn1 -157.9(2) . . . . ?
O1 Zn1 O3 C34 -126.2(2) . . . . ?
N2 Zn1 O3 C34 145.1(2) . . . . ?
N4 Zn1 O3 C34 -30.1(2) . . . . ?
N1 Zn1 O3 C34 68.7(2) . . . . ?
N3 Zn1 O3 C34 -18.4(4) . . . . ?
C32 C33 C36 O4 -128.1(4) . . . . ?
C34 C33 C36 O4 49.6(5) . . . . ?
