#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201544.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_7201544
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Zhang, Zhi-Li'
'Tan, Yu-Hui'
'Tang, Yun-Zhi'
'Fun, Hoong-Kun'
'Zhou, Zhong-Yuan'
'Abrahams, Brendan F.'
'Liang, Hong'
_publ_section_title
;
 Coordination polymers constructed by linking metal ions with
 azodibenzoate anions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              217
_journal_paper_doi               10.1039/b709587b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C66 H40 N10 O12 Y2'
_chemical_formula_sum            'C66 H40 N10 O12 Y2'
_chemical_formula_weight         1342.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.722(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.852(6)
_cell_length_b                   11.785(5)
_cell_length_c                   19.365(8)
_cell_measurement_reflns_used    1036
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.62
_cell_measurement_theta_min      2.21
_cell_volume                     3011(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1588
_diffrn_reflns_av_sigmaI/netI    0.2311
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14712
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orang-red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.0787
_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)+(0.0994P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                2168
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709587b.txt
_cod_data_source_block           xb0926m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Y1 Y 0.82370(6) 0.43814(7) 1.01647(5) 0.0484(4) Uani 1 1 d . . .
N1 N 0.8331(6) 0.2503(6) 0.9521(4) 0.057(2) Uani 1 1 d . . .
N2 N 0.6534(6) 0.3561(6) 0.9443(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.5917(6) 0.7675(7) 0.7556(5) 0.068(3) Uani 1 1 d . . .
N4 N 0.5471(6) 0.7069(8) 0.7884(5) 0.077(3) Uani 1 1 d . . .
N5 N 0.5144(7) 0.9553(7) 0.9867(6) 0.082(3) Uani 1 1 d . . .
O1 O 0.8663(5) 0.4962(5) 0.9168(3) 0.0559(17) Uani 1 1 d . . .
O2 O 1.0102(5) 0.5898(5) 0.9235(4) 0.066(2) Uani 1 1 d . . .
O3 O 0.2749(5) 0.5555(5) 0.8985(4) 0.0651(18) Uani 1 1 d . . .
O4 O 0.1848(5) 0.7097(5) 0.8984(4) 0.069(2) Uani 1 1 d . . .
O5 O 0.7136(5) 0.6011(5) 0.9818(3) 0.0547(17) Uani 1 1 d . . .
O6 O 0.8690(5) 0.6282(5) 1.0577(4) 0.0649(19) Uani 1 1 d . . .
C1 C 0.9201(7) 0.1999(9) 0.9553(6) 0.072(3) Uani 1 1 d . . .
H1 H 0.9803 0.2387 0.9762 0.087 Uiso 1 1 calc R . .
C2 C 0.9246(9) 0.0904(9) 0.9283(7) 0.086(4) Uani 1 1 d . . .
H2 H 0.9869 0.0575 0.9317 0.103 Uiso 1 1 calc R . .
C3 C 0.8361(10) 0.0317(10) 0.8968(7) 0.093(4) Uani 1 1 d . . .
H3 H 0.8388 -0.0418 0.8799 0.111 Uiso 1 1 calc R . .
C4 C 0.7418(9) 0.0824(9) 0.8900(6) 0.073(3) Uani 1 1 d . . .
C5 C 0.6470(10) 0.0283(9) 0.8551(6) 0.083(4) Uani 1 1 d . . .
H5 H 0.6462 -0.0439 0.8356 0.100 Uiso 1 1 calc R . .
C6 C 0.5585(9) 0.0812(8) 0.8503(6) 0.075(3) Uani 1 1 d . . .
H6 H 0.4978 0.0440 0.8279 0.089 Uiso 1 1 calc R . .
C7 C 0.5558(7) 0.1947(8) 0.8791(5) 0.060(3) Uani 1 1 d . . .
C8 C 0.4651(7) 0.2535(9) 0.8744(6) 0.067(3) Uani 1 1 d . . .
H8 H 0.4024 0.2202 0.8525 0.080 Uiso 1 1 calc R . .
C9 C 0.4718(7) 0.3604(9) 0.9027(6) 0.071(3) Uani 1 1 d . . .
H9 H 0.4127 0.4011 0.8987 0.085 Uiso 1 1 calc R . .
C10 C 0.5648(7) 0.4092(9) 0.9374(6) 0.068(3) Uani 1 1 d . . .
H10 H 0.5662 0.4817 0.9568 0.082 Uiso 1 1 calc R . .
C11 C 0.6482(7) 0.2490(8) 0.9153(5) 0.052(3) Uani 1 1 d . . .
C12 C 0.7449(7) 0.1919(8) 0.9199(5) 0.054(3) Uani 1 1 d . . .
C13 C 0.9147(7) 0.5737(8) 0.8970(5) 0.046(2) Uani 1 1 d . . .
C14 C 0.8573(7) 0.6590(8) 0.8398(5) 0.053(3) Uani 1 1 d . . .
C15 C 0.7509(6) 0.6640(8) 0.8213(5) 0.050(2) Uani 1 1 d . . .
H15 H 0.7159 0.6147 0.8426 0.060 Uiso 1 1 calc R . .
C16 C 0.6988(7) 0.7442(8) 0.7703(6) 0.057(3) Uani 1 1 d . . .
C17 C 0.7508(7) 0.8193(8) 0.7384(5) 0.062(3) Uani 1 1 d . . .
H17 H 0.7155 0.8729 0.7050 0.074 Uiso 1 1 calc R . .
C18 C 0.8559(7) 0.8133(8) 0.7572(5) 0.062(3) Uani 1 1 d . . .
H18 H 0.8908 0.8624 0.7356 0.075 Uiso 1 1 calc R . .
C19 C 0.9102(7) 0.7333(8) 0.8086(5) 0.059(3) Uani 1 1 d . . .
H19 H 0.9805 0.7302 0.8214 0.071 Uiso 1 1 calc R . .
C20 C 0.4433(7) 0.7410(9) 0.7813(6) 0.062(3) Uani 1 1 d . . .
C21 C 0.3923(7) 0.8305(9) 0.7370(5) 0.066(3) Uani 1 1 d . . .
H21 H 0.4231 0.8688 0.7074 0.079 Uiso 1 1 calc R . .
C22 C 0.2974(8) 0.8612(8) 0.7375(6) 0.069(3) Uani 1 1 d . . .
H22 H 0.2640 0.9195 0.7073 0.083 Uiso 1 1 calc R . .
C23 C 0.2490(7) 0.8064(8) 0.7828(5) 0.060(3) Uani 1 1 d . . .
H23 H 0.1857 0.8307 0.7842 0.072 Uiso 1 1 calc R . .
C24 C 0.2975(7) 0.7148(8) 0.8257(5) 0.054(3) Uani 1 1 d . . .
C25 C 0.3933(7) 0.6823(9) 0.8240(5) 0.065(3) Uani 1 1 d . . .
H25 H 0.4250 0.6205 0.8515 0.078 Uiso 1 1 calc R . .
C26 C 0.2491(7) 0.6564(9) 0.8761(5) 0.053(3) Uani 1 1 d . . .
C27 C 0.7802(8) 0.6660(8) 1.0247(5) 0.053(3) Uani 1 1 d . . .
C28 C 0.7503(7) 0.7843(8) 1.0371(5) 0.057(3) Uani 1 1 d . . .
C29 C 0.8180(8) 0.8566(9) 1.0830(6) 0.076(3) Uani 1 1 d . . .
H29 H 0.8834 0.8315 1.1066 0.092 Uiso 1 1 calc R . .
C30 C 0.7901(10) 0.9687(10) 1.0951(7) 0.098(4) Uani 1 1 d . . .
H30 H 0.8377 1.0184 1.1238 0.118 Uiso 1 1 calc R . .
C31 C 0.6915(9) 1.0029(9) 1.0639(7) 0.084(4) Uani 1 1 d . . .
H31 H 0.6720 1.0758 1.0723 0.100 Uiso 1 1 calc R . .
C32 C 0.6204(8) 0.9293(9) 1.0198(6) 0.065(3) Uani 1 1 d . . .
C33 C 0.6524(8) 0.8227(8) 1.0040(5) 0.064(3) Uani 1 1 d . . .
H33 H 0.6071 0.7765 0.9705 0.077 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'
Y Y -2.7962 3.5667 '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
O2 Y1 O1 89.7(2) 3_767 . ?
O2 Y1 O6 80.9(2) 3_767 . ?
O1 Y1 O6 83.8(2) . . ?
O2 Y1 O5 135.6(2) 3_767 . ?
O1 Y1 O5 80.3(2) . . ?
O6 Y1 O5 55.2(2) . . ?
O2 Y1 O4 78.4(2) 3_767 3_667 ?
O1 Y1 O4 150.0(2) . 3_667 ?
O6 Y1 O4 120.5(2) . 3_667 ?
O5 Y1 O4 127.1(2) . 3_667 ?
O2 Y1 O3 110.3(2) 3_767 3_667 ?
O1 Y1 O3 154.3(2) . 3_667 ?
O6 Y1 O3 83.7(2) . 3_667 ?
O5 Y1 O3 74.2(2) . 3_667 ?
O4 Y1 O3 53.9(2) 3_667 3_667 ?
O2 Y1 N2 148.9(2) 3_767 . ?
O1 Y1 N2 94.9(2) . . ?
O6 Y1 N2 130.1(2) . . ?
O5 Y1 N2 75.4(2) . . ?
O4 Y1 N2 82.6(2) 3_667 . ?
O3 Y1 N2 76.5(2) 3_667 . ?
O2 Y1 N1 86.0(2) 3_767 . ?
O1 Y1 N1 77.5(2) . . ?
O6 Y1 N1 157.3(2) . . ?
O5 Y1 N1 132.2(2) . . ?
O4 Y1 N1 74.3(2) 3_667 . ?
O3 Y1 N1 118.5(2) 3_667 . ?
N2 Y1 N1 65.1(2) . . ?
O2 Y1 C26 95.7(3) 3_767 3_667 ?
O1 Y1 C26 171.1(2) . 3_667 ?
O6 Y1 C26 103.9(3) . 3_667 ?
O5 Y1 C26 100.5(3) . 3_667 ?
O4 Y1 C26 26.9(2) 3_667 3_667 ?
O3 Y1 C26 27.1(2) 3_667 3_667 ?
N2 Y1 C26 76.9(3) . 3_667 ?
N1 Y1 C26 95.8(3) . 3_667 ?
C1 N1 C12 117.7(8) . . ?
C1 N1 Y1 122.9(6) . . ?
C12 N1 Y1 118.9(6) . . ?
C10 N2 C11 117.0(8) . . ?
C10 N2 Y1 122.9(6) . . ?
C11 N2 Y1 119.9(6) . . ?
N4 N3 C16 115.5(8) . . ?
N3 N4 C20 115.1(9) . . ?
N5 N5 C32 113.0(12) 3_677 . ?
C13 O1 Y1 140.5(6) . . ?
C13 O2 Y1 161.7(6) . 3_767 ?
C26 O3 Y1 92.5(6) . 3_667 ?
C26 O4 Y1 93.4(6) . 3_667 ?
C27 O5 Y1 91.4(5) . . ?
C27 O6 Y1 92.6(5) . . ?
N1 C1 C2 122.6(10) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.3(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 116.0(10) . . ?
C3 C4 C5 123.2(11) . . ?
C12 C4 C5 120.8(10) . . ?
C6 C5 C4 120.6(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.7(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 117.6(9) . . ?
C11 C7 C6 118.9(9) . . ?
C8 C7 C6 123.5(10) . . ?
C9 C8 C7 118.4(9) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 121.2(10) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N2 C10 C9 122.7(10) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 123.1(9) . . ?
N2 C11 C12 117.4(8) . . ?
C7 C11 C12 119.5(9) . . ?
N1 C12 C4 123.9(9) . . ?
N1 C12 C11 117.6(8) . . ?
C4 C12 C11 118.5(9) . . ?
O1 C13 O2 124.6(8) . . ?
O1 C13 C14 119.3(8) . . ?
O2 C13 C14 116.1(9) . . ?
C19 C14 C15 120.8(9) . . ?
C19 C14 C13 120.1(8) . . ?
C15 C14 C13 119.1(8) . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.0(9) . . ?
C15 C16 N3 123.0(9) . . ?
C17 C16 N3 115.3(9) . . ?
C18 C17 C16 119.4(9) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.6(10) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.3(9) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C25 118.6(9) . . ?
C21 C20 N4 124.2(9) . . ?
C25 C20 N4 117.1(9) . . ?
C22 C21 C20 120.1(10) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.6(10) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.1(9) . . ?
C25 C24 C26 120.3(9) . . ?
C23 C24 C26 120.5(8) . . ?
C24 C25 C20 121.4(9) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O4 C26 O3 119.9(9) . . ?
O4 C26 C24 119.4(9) . . ?
O3 C26 C24 120.7(8) . . ?
O4 C26 Y1 59.7(5) . 3_667 ?
O3 C26 Y1 60.4(5) . 3_667 ?
C24 C26 Y1 173.0(6) . 3_667 ?
O6 C27 O5 120.4(8) . . ?
O6 C27 C28 121.0(9) . . ?
O5 C27 C28 118.6(8) . . ?
C29 C28 C33 118.3(9) . . ?
C29 C28 C27 121.0(9) . . ?
C33 C28 C27 120.7(9) . . ?
C28 C29 C30 121.3(10) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 119.0(11) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.6(10) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 118.9(10) . . ?
C31 C32 N5 125.0(9) . . ?
C33 C32 N5 116.1(9) . . ?
C28 C33 C32 121.5(10) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
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
Y1 O2 2.264(6) 3_767 ?
Y1 O1 2.288(7) . ?
Y1 O6 2.396(6) . ?
Y1 O5 2.417(6) . ?
Y1 O4 2.426(6) 3_667 ?
Y1 O3 2.440(7) 3_667 ?
Y1 N2 2.539(8) . ?
Y1 N1 2.563(8) . ?
Y1 C26 2.804(10) 3_667 ?
N1 C1 1.329(11) . ?
N1 C12 1.374(10) . ?
N2 C10 1.348(11) . ?
N2 C11 1.374(11) . ?
N3 N4 1.239(10) . ?
N3 C16 1.449(11) . ?
N4 C20 1.458(11) . ?
N5 N5 1.289(15) 3_677 ?
N5 C32 1.446(13) . ?
O1 C13 1.260(10) . ?
O2 C13 1.278(10) . ?
O2 Y1 2.264(6) 3_767 ?
O3 C26 1.278(10) . ?
O3 Y1 2.440(7) 3_667 ?
O4 C26 1.269(10) . ?
O4 Y1 2.426(6) 3_667 ?
O5 C27 1.288(10) . ?
O6 C27 1.281(10) . ?
C1 C2 1.400(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(14) . ?
C3 H3 0.9300 . ?
C4 C12 1.410(13) . ?
C4 C5 1.430(14) . ?
C5 C6 1.353(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(13) . ?
C6 H6 0.9300 . ?
C7 C11 1.412(12) . ?
C7 C8 1.413(13) . ?
C8 C9 1.366(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.478(12) . ?
C13 C14 1.528(12) . ?
C14 C19 1.393(12) . ?
C14 C15 1.408(11) . ?
C15 C16 1.398(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(12) . ?
C17 C18 1.391(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.406(12) . ?
C20 C25 1.411(13) . ?
C21 C22 1.365(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(12) . ?
C24 C26 1.508(13) . ?
C25 H25 0.9300 . ?
C26 Y1 2.804(10) 3_667 ?
C27 C28 1.494(12) . ?
C28 C29 1.374(12) . ?
C28 C33 1.388(12) . ?
C29 C30 1.416(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(12) . ?
C33 H33 0.9300 . ?
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
O2 Y1 N1 C1 -12.7(8) 3_767 . . . ?
O1 Y1 N1 C1 77.9(8) . . . . ?
O6 Y1 N1 C1 42.2(11) . . . . ?
O5 Y1 N1 C1 142.1(7) . . . . ?
O4 Y1 N1 C1 -91.7(8) 3_667 . . . ?
O3 Y1 N1 C1 -123.7(8) 3_667 . . . ?
N2 Y1 N1 C1 179.3(9) . . . . ?
C26 Y1 N1 C1 -108.1(8) 3_667 . . . ?
O2 Y1 N1 C12 159.4(7) 3_767 . . . ?
O1 Y1 N1 C12 -110.1(7) . . . . ?
O6 Y1 N1 C12 -145.7(7) . . . . ?
O5 Y1 N1 C12 -45.9(8) . . . . ?
O4 Y1 N1 C12 80.4(7) 3_667 . . . ?
O3 Y1 N1 C12 48.4(7) 3_667 . . . ?
N2 Y1 N1 C12 -8.6(6) . . . . ?
C26 Y1 N1 C12 64.0(7) 3_667 . . . ?
O2 Y1 N2 C10 159.3(7) 3_767 . . . ?
O1 Y1 N2 C10 -103.2(8) . . . . ?
O6 Y1 N2 C10 -17.2(9) . . . . ?
O5 Y1 N2 C10 -24.7(7) . . . . ?
O4 Y1 N2 C10 106.8(8) 3_667 . . . ?
O3 Y1 N2 C10 52.2(8) 3_667 . . . ?
N1 Y1 N2 C10 -177.1(8) . . . . ?
C26 Y1 N2 C10 80.1(8) 3_667 . . . ?
O2 Y1 N2 C11 -15.4(10) 3_767 . . . ?
O1 Y1 N2 C11 82.1(7) . . . . ?
O6 Y1 N2 C11 168.2(6) . . . . ?
O5 Y1 N2 C11 160.7(7) . . . . ?
O4 Y1 N2 C11 -67.8(7) 3_667 . . . ?
O3 Y1 N2 C11 -122.4(7) 3_667 . . . ?
N1 Y1 N2 C11 8.3(6) . . . . ?
C26 Y1 N2 C11 -94.5(7) 3_667 . . . ?
C16 N3 N4 C20 171.7(8) . . . . ?
O2 Y1 O1 C13 -63.2(9) 3_767 . . . ?
O6 Y1 O1 C13 17.7(9) . . . . ?
O5 Y1 O1 C13 73.3(9) . . . . ?
O4 Y1 O1 C13 -128.8(9) 3_667 . . . ?
O3 Y1 O1 C13 79.0(10) 3_667 . . . ?
N2 Y1 O1 C13 147.6(9) . . . . ?
N1 Y1 O1 C13 -149.2(9) . . . . ?
O2 Y1 O5 C27 -13.7(7) 3_767 . . . ?
O1 Y1 O5 C27 -93.1(5) . . . . ?
O6 Y1 O5 C27 -3.8(5) . . . . ?
O4 Y1 O5 C27 100.6(6) 3_667 . . . ?
O3 Y1 O5 C27 89.5(5) 3_667 . . . ?
N2 Y1 O5 C27 169.2(6) . . . . ?
N1 Y1 O5 C27 -156.2(5) . . . . ?
C26 Y1 O5 C27 95.9(6) 3_667 . . . ?
O2 Y1 O6 C27 176.9(6) 3_767 . . . ?
O1 Y1 O6 C27 86.3(6) . . . . ?
O5 Y1 O6 C27 3.9(5) . . . . ?
O4 Y1 O6 C27 -112.4(6) 3_667 . . . ?
O3 Y1 O6 C27 -71.3(6) 3_667 . . . ?
N2 Y1 O6 C27 -4.9(7) . . . . ?
N1 Y1 O6 C27 121.2(7) . . . . ?
C26 Y1 O6 C27 -89.4(6) 3_667 . . . ?
C12 N1 C1 C2 -1.0(16) . . . . ?
Y1 N1 C1 C2 171.2(8) . . . . ?
N1 C1 C2 C3 0.3(18) . . . . ?
C1 C2 C3 C4 1.6(19) . . . . ?
C2 C3 C4 C12 -2.7(18) . . . . ?
C2 C3 C4 C5 177.2(11) . . . . ?
C3 C4 C5 C6 179.9(12) . . . . ?
C12 C4 C5 C6 -0.2(18) . . . . ?
C4 C5 C6 C7 0.9(18) . . . . ?
C5 C6 C7 C11 -2.2(16) . . . . ?
C5 C6 C7 C8 179.2(11) . . . . ?
C11 C7 C8 C9 2.1(15) . . . . ?
C6 C7 C8 C9 -179.3(10) . . . . ?
C7 C8 C9 C10 -2.0(16) . . . . ?
C11 N2 C10 C9 -0.2(15) . . . . ?
Y1 N2 C10 C9 -175.0(8) . . . . ?
C8 C9 C10 N2 1.1(17) . . . . ?
C10 N2 C11 C7 0.3(14) . . . . ?
Y1 N2 C11 C7 175.3(7) . . . . ?
C10 N2 C11 C12 177.5(8) . . . . ?
Y1 N2 C11 C12 -7.5(11) . . . . ?
C8 C7 C11 N2 -1.3(15) . . . . ?
C6 C7 C11 N2 -180.0(9) . . . . ?
C8 C7 C11 C12 -178.4(8) . . . . ?
C6 C7 C11 C12 2.9(14) . . . . ?
C1 N1 C12 C4 -0.2(15) . . . . ?
Y1 N1 C12 C4 -172.7(8) . . . . ?
C1 N1 C12 C11 -179.0(9) . . . . ?
Y1 N1 C12 C11 8.5(11) . . . . ?
C3 C4 C12 N1 2.0(16) . . . . ?
C5 C4 C12 N1 -177.8(10) . . . . ?
C3 C4 C12 C11 -179.3(10) . . . . ?
C5 C4 C12 C11 0.9(15) . . . . ?
N2 C11 C12 N1 -0.8(13) . . . . ?
C7 C11 C12 N1 176.5(8) . . . . ?
N2 C11 C12 C4 -179.6(9) . . . . ?
C7 C11 C12 C4 -2.2(14) . . . . ?
Y1 O1 C13 O2 63.9(13) . . . . ?
Y1 O1 C13 C14 -113.4(9) . . . . ?
Y1 O2 C13 O1 16(3) 3_767 . . . ?
Y1 O2 C13 C14 -167.0(16) 3_767 . . . ?
O1 C13 C14 C19 -169.4(9) . . . . ?
O2 C13 C14 C19 13.0(13) . . . . ?
O1 C13 C14 C15 12.9(13) . . . . ?
O2 C13 C14 C15 -164.7(8) . . . . ?
C19 C14 C15 C16 0.6(14) . . . . ?
C13 C14 C15 C16 178.3(8) . . . . ?
C14 C15 C16 C17 -0.6(15) . . . . ?
C14 C15 C16 N3 -170.6(8) . . . . ?
N4 N3 C16 C15 -3.8(15) . . . . ?
N4 N3 C16 C17 -174.3(10) . . . . ?
C15 C16 C17 C18 0.7(15) . . . . ?
N3 C16 C17 C18 171.4(8) . . . . ?
C16 C17 C18 C19 -0.8(15) . . . . ?
C15 C14 C19 C18 -0.7(15) . . . . ?
C13 C14 C19 C18 -178.4(8) . . . . ?
C17 C18 C19 C14 0.9(15) . . . . ?
N3 N4 C20 C21 4.3(16) . . . . ?
N3 N4 C20 C25 -173.3(10) . . . . ?
C25 C20 C21 C22 1.9(16) . . . . ?
N4 C20 C21 C22 -175.6(10) . . . . ?
C20 C21 C22 C23 1.2(16) . . . . ?
C21 C22 C23 C24 -3.1(16) . . . . ?
C22 C23 C24 C25 1.7(15) . . . . ?
C22 C23 C24 C26 178.4(9) . . . . ?
C23 C24 C25 C20 1.5(15) . . . . ?
C26 C24 C25 C20 -175.3(9) . . . . ?
C21 C20 C25 C24 -3.3(16) . . . . ?
N4 C20 C25 C24 174.4(9) . . . . ?
Y1 O4 C26 O3 5.5(9) 3_667 . . . ?
Y1 O4 C26 C24 -172.0(7) 3_667 . . . ?
Y1 O3 C26 O4 -5.5(9) 3_667 . . . ?
Y1 O3 C26 C24 172.0(8) 3_667 . . . ?
C25 C24 C26 O4 153.1(9) . . . . ?
C23 C24 C26 O4 -23.6(14) . . . . ?
C25 C24 C26 O3 -24.4(14) . . . . ?
C23 C24 C26 O3 158.9(9) . . . . ?
Y1 O6 C27 O5 -6.9(9) . . . . ?
Y1 O6 C27 C28 170.9(8) . . . . ?
Y1 O5 C27 O6 6.9(9) . . . . ?
Y1 O5 C27 C28 -171.0(8) . . . . ?
O6 C27 C28 C29 1.4(15) . . . . ?
O5 C27 C28 C29 179.2(10) . . . . ?
O6 C27 C28 C33 -176.8(9) . . . . ?
O5 C27 C28 C33 1.1(14) . . . . ?
C33 C28 C29 C30 -1.6(16) . . . . ?
C27 C28 C29 C30 -179.8(10) . . . . ?
C28 C29 C30 C31 4.2(19) . . . . ?
C29 C30 C31 C32 -1.2(19) . . . . ?
C30 C31 C32 C33 -4.1(18) . . . . ?
C30 C31 C32 N5 177.6(11) . . . . ?
N5 N5 C32 C31 -13.6(18) 3_677 . . . ?
N5 N5 C32 C33 168.1(12) 3_677 . . . ?
C29 C28 C33 C32 -4.0(15) . . . . ?
C27 C28 C33 C32 174.2(9) . . . . ?
C31 C32 C33 C28 6.9(16) . . . . ?
N5 C32 C33 C28 -174.7(9) . . . . ?
