##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2006-05-03
_journal_date_accepted     2006-05-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      6
_journal_page_first     m1241
_journal_page_last     m1243
_journal_paper_category     EM
_journal_coeditor_code     HB2048
_publ_contact_author_name     'Guang-Bo Che'
_publ_contact_author_address
;
Department of Chemistry, Jilin Normal University,
Siping 136000, People's Republic of China
;
_publ_contact_author_email     guangbochejl@yahoo.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Poly[μ-benzene-1,3-dicarboxylato-[(2-phenyl-1H-1,3,7,8-
tetraazacyclopenta[l]phenanthrene)cadmium(II)]]
;
loop_
    _publ_author_name
    _publ_author_address
    'Guang-Bo Che'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Chun-Bo Liu'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Liang Wang'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[μ-benzene-1,3-dicarboxylato-[(2-phenyl-1H-1,3,7,8-
tetraazacyclopenta[l]phenanthrene)cadmium(II)]]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C27 H16 Cd N4 O4'
_chemical_formula_sum     'C27 H16 Cd N4 O4'
_chemical_formula_iupac     '[Cd (C8 H4 O4) (C19 H12 N4)]'
_chemical_formula_weight     572.84
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
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'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     15.254(3)
_cell_length_b     16.018(3)
_cell_length_c     19.069(4)
_cell_angle_alpha     90.00
_cell_angle_beta     109.56(3)
_cell_angle_gamma     90.00
_cell_volume     4390.4(17)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     13931
_cell_measurement_theta_min     3.30
_cell_measurement_theta_max     27.45
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'pale-yellow'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.29
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.733
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2288
_exptl_absorpt_coefficient_mu     1.040
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.687
_exptl_absorpt_correction_T_max     0.785
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotor target'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.0
_diffrn_reflns_number     20840
_diffrn_reflns_av_R_equivalents     0.0846
_diffrn_reflns_av_sigmaI/netI     0.0737
_diffrn_reflns_theta_min     3.30
_diffrn_reflns_theta_max     27.45
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     none
_diffrn_standards_interval_count     none
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4968
_reflns_number_gt     3217
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0866
_refine_ls_R_factor_gt     0.0444
_refine_ls_wR_factor_gt     0.0841
_refine_ls_wR_factor_ref     0.0957
_refine_ls_goodness_of_fit_ref     1.013
_refine_ls_restrained_S_all     1.013
_refine_ls_number_reflns     4968
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.120
_refine_diff_density_min     -0.495
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'PROCESS-AUTO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material     'SHELXTL-Plus'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.2024(3) -0.2466(3) 0.8303(3) 0.0450(12) Uani d . 1 . .
    H H1 0.2240 -0.2979 0.8520 0.054 Uiso calc R 1 . .
    C C2 0.2358(4) -0.1744(3) 0.8708(3) 0.0521(13) Uani d . 1 . .
    H H2 0.2780 -0.1776 0.9190 0.063 Uiso calc R 1 . .
    C C3 0.2060(3) -0.0989(3) 0.8390(3) 0.0441(12) Uani d . 1 . .
    H H3 0.2283 -0.0500 0.8653 0.053 Uiso calc R 1 . .
    C C4 0.1422(3) -0.0947(3) 0.7670(2) 0.0308(9) Uani d . 1 . .
    C C5 0.1054(3) -0.0202(3) 0.7278(2) 0.0306(9) Uani d . 1 . .
    C C6 0.0388(3) -0.0201(3) 0.6571(2) 0.0296(9) Uani d . 1 . .
    C C7 0.0044(3) -0.0964(3) 0.6187(2) 0.0321(10) Uani d . 1 . .
    C C8 -0.0610(3) -0.1012(3) 0.5469(3) 0.0432(12) Uani d . 1 . .
    H H8 -0.0861 -0.0527 0.5211 0.052 Uiso calc R 1 . .
    C C9 -0.0875(3) -0.1774(4) 0.5151(3) 0.0522(14) Uani d . 1 . .
    H H9 -0.1312 -0.1817 0.4677 0.063 Uiso calc R 1 . .
    C C10 -0.0479(3) -0.2489(3) 0.5550(3) 0.0476(12) Uani d . 1 . .
    H H10 -0.0663 -0.3006 0.5326 0.057 Uiso calc R 1 . .
    C C11 0.0419(3) -0.1721(3) 0.6554(2) 0.0302(9) Uani d . 1 . .
    C C12 0.1098(3) -0.1710(3) 0.7296(2) 0.0302(9) Uani d . 1 . .
    C C13 0.0686(3) 0.1081(3) 0.6873(2) 0.0334(10) Uani d . 1 . .
    C C14 0.0676(3) 0.1984(3) 0.6856(2) 0.0347(10) Uani d . 1 . .
    C C15 0.0139(3) 0.2395(3) 0.6208(3) 0.0458(12) Uani d . 1 . .
    H H15 -0.0218 0.2083 0.5802 0.055 Uiso calc R 1 . .
    C C16 0.0129(4) 0.3251(4) 0.6162(3) 0.0597(15) Uani d . 1 . .
    H H16 -0.0227 0.3511 0.5723 0.072 Uiso calc R 1 . .
    C C17 0.0640(4) 0.3724(4) 0.6758(3) 0.0628(16) Uani d . 1 . .
    H H17 0.0631 0.4303 0.6726 0.075 Uiso calc R 1 . .
    C C18 0.1166(4) 0.3334(4) 0.7405(3) 0.0581(15) Uani d . 1 . .
    H H18 0.1507 0.3654 0.7811 0.070 Uiso calc R 1 . .
    C C19 0.1196(3) 0.2481(3) 0.7459(3) 0.0466(12) Uani d . 1 . .
    H H19 0.1564 0.2229 0.7899 0.056 Uiso calc R 1 . .
    C C20 0.1591(3) -0.4122(3) 0.5827(2) 0.0297(9) Uani d . 1 . .
    C C21 0.1302(3) -0.5467(3) 0.3372(2) 0.0305(9) Uani d . 1 . .
    C C22 0.1968(3) -0.4298(3) 0.5207(2) 0.0298(9) Uani d . 1 . .
    C C23 0.2787(3) -0.3912(3) 0.5215(3) 0.0412(12) Uani d . 1 . .
    H H23 0.3110 -0.3569 0.5611 0.049 Uiso calc R 1 . .
    C C24 0.3120(3) -0.4041(4) 0.4630(3) 0.0505(14) Uani d . 1 . .
    H H24 0.3671 -0.3789 0.4635 0.061 Uiso calc R 1 . .
    C C25 0.2632(3) -0.4541(3) 0.4041(2) 0.0408(12) Uani d . 1 . .
    H H25 0.2853 -0.4614 0.3646 0.049 Uiso calc R 1 . .
    C C26 0.1818(3) -0.4938(3) 0.4028(2) 0.0301(9) Uani d . 1 . .
    C C27 0.1488(3) -0.4811(3) 0.4617(2) 0.0275(9) Uani d . 1 . .
    H H27 0.0942 -0.5073 0.4616 0.033 Uiso calc R 1 . .
    N N1 0.1414(2) -0.2455(2) 0.7623(2) 0.0344(8) Uani d . 1 . .
    N N2 0.0144(2) -0.2474(2) 0.6227(2) 0.0356(9) Uani d . 1 . .
    N N3 0.0155(2) 0.0611(2) 0.6325(2) 0.0367(9) Uani d . 1 . .
    N N4 0.1232(2) 0.0620(2) 0.74609(19) 0.0320(8) Uani d . 1 . .
    H H4 0.1616 0.0812 0.7870 0.038 Uiso calc R 1 . .
    O O1 0.2122(2) -0.3802(2) 0.64230(15) 0.0395(8) Uani d . 1 . .
    O O2 0.0755(2) -0.4278(2) 0.57345(17) 0.0441(8) Uani d . 1 . .
    O O3 0.1590(2) -0.5481(2) 0.28245(16) 0.0398(8) Uani d . 1 . .
    O O4 0.0631(2) -0.5894(2) 0.34017(18) 0.0470(9) Uani d . 1 . .
    Cd Cd1 0.08563(2) -0.36656(2) 0.689399(16) 0.02925(10) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.054(3) 0.036(3) 0.033(3) -0.004(2) 0.000(2) 0.005(2)
    C2 0.064(3) 0.044(3) 0.031(3) -0.002(3) -0.007(2) 0.005(2)
    C3 0.057(3) 0.033(3) 0.031(3) -0.010(2) 0.000(2) -0.003(2)
    C4 0.042(2) 0.027(2) 0.025(2) -0.0040(19) 0.0134(18) -0.0020(19)
    C5 0.037(2) 0.027(3) 0.030(2) -0.0039(18) 0.0127(18) -0.0050(19)
    C6 0.031(2) 0.029(2) 0.029(2) -0.0003(17) 0.0105(18) -0.0018(19)
    C7 0.034(2) 0.036(3) 0.026(2) -0.0020(19) 0.0100(17) -0.002(2)
    C8 0.044(3) 0.040(3) 0.035(3) -0.001(2) -0.002(2) 0.005(2)
    C9 0.055(3) 0.054(4) 0.029(3) -0.002(3) -0.011(2) -0.006(2)
    C10 0.058(3) 0.041(3) 0.033(3) -0.006(2) 0.001(2) -0.010(2)
    C11 0.032(2) 0.037(3) 0.023(2) -0.0008(18) 0.0114(17) -0.0003(19)
    C12 0.036(2) 0.034(3) 0.026(2) -0.0029(19) 0.0171(18) -0.0006(19)
    C13 0.035(2) 0.032(3) 0.030(2) 0.0031(17) 0.0070(19) 0.0026(19)
    C14 0.038(2) 0.031(3) 0.032(2) 0.0046(18) 0.0070(19) -0.001(2)
    C15 0.051(3) 0.031(3) 0.044(3) 0.006(2) 0.001(2) -0.001(2)
    C16 0.069(4) 0.047(4) 0.048(3) 0.019(3) 0.000(3) 0.006(3)
    C17 0.078(4) 0.026(3) 0.079(4) 0.007(3) 0.019(3) -0.004(3)
    C18 0.074(4) 0.040(3) 0.049(3) -0.001(3) 0.006(3) -0.012(3)
    C19 0.054(3) 0.038(3) 0.042(3) 0.004(2) 0.009(2) -0.002(2)
    C20 0.036(2) 0.029(3) 0.021(2) 0.0023(18) 0.0061(17) 0.0053(18)
    C21 0.034(2) 0.029(2) 0.028(2) 0.0041(18) 0.0096(17) 0.0016(18)
    C22 0.031(2) 0.036(3) 0.022(2) 0.0030(18) 0.0088(16) -0.0010(18)
    C23 0.038(3) 0.057(4) 0.030(2) -0.015(2) 0.0124(19) -0.016(2)
    C24 0.039(3) 0.077(4) 0.041(3) -0.021(2) 0.021(2) -0.019(3)
    C25 0.038(3) 0.058(3) 0.030(2) -0.010(2) 0.0157(19) -0.009(2)
    C26 0.035(2) 0.031(3) 0.025(2) 0.0034(18) 0.0098(17) -0.0019(18)
    C27 0.028(2) 0.028(2) 0.026(2) -0.0002(16) 0.0075(16) 0.0008(17)
    N1 0.046(2) 0.026(2) 0.030(2) 0.0008(16) 0.0110(16) 0.0033(16)
    N2 0.042(2) 0.035(2) 0.028(2) -0.0060(17) 0.0092(16) -0.0057(17)
    N3 0.037(2) 0.032(2) 0.038(2) 0.0007(16) 0.0074(16) -0.0005(17)
    N4 0.040(2) 0.026(2) 0.0275(19) -0.0008(15) 0.0081(15) 0.0005(16)
    O1 0.0425(17) 0.054(2) 0.0197(14) 0.0020(15) 0.0070(12) -0.0056(14)
    O2 0.0399(19) 0.061(2) 0.0363(18) -0.0104(15) 0.0194(14) -0.0119(16)
    O3 0.0585(19) 0.039(2) 0.0253(16) -0.0098(15) 0.0193(14) -0.0113(14)
    O4 0.048(2) 0.052(2) 0.043(2) -0.0178(16) 0.0182(16) -0.0115(17)
    Cd1 0.03924(17) 0.02755(16) 0.02257(15) -0.00180(15) 0.01248(11)
                                                                    -0.00069(16)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.319(5) ?
    C1 C2 . 1.390(7) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.361(7) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.393(6) ?
    C3 H3 . 0.9300 ?
    C4 C12 . 1.418(6) ?
    C4 C5 . 1.420(6) ?
    C5 N4 . 1.366(5) ?
    C5 C6 . 1.390(6) ?
    C6 N3 . 1.388(6) ?
    C6 C7 . 1.432(6) ?
    C7 C8 . 1.400(6) ?
    C7 C11 . 1.420(6) ?
    C8 C9 . 1.363(7) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.395(7) ?
    C9 H9 . 0.9300 ?
    C10 N2 . 1.323(6) ?
    C10 H10 . 0.9300 ?
    C11 N2 . 1.358(6) ?
    C11 C12 . 1.448(5) ?
    C12 N1 . 1.357(5) ?
    C13 N3 . 1.322(6) ?
    C13 N4 . 1.368(5) ?
    C13 C14 . 1.448(6) ?
    C14 C15 . 1.397(6) ?
    C14 C19 . 1.405(6) ?
    C15 C16 . 1.373(7) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.373(8) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.375(8) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.370(7) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 0.9300 ?
    C20 C22 . 1.504(5) ?
    C20 Cd1 . 2.730(4) ?
    C21 C26 . 1.498(6) ?
    C22 C27 . 1.388(6) ?
    C22 C23 . 1.389(6) ?
    C23 C24 . 1.389(6) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.377(6) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.388(6) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.392(5) ?
    C27 H27 . 0.9300 ?
    N4 H4 . 0.8600 ?
    Cd1 N1 . 2.372(4) y
    Cd1 N2 . 2.349(4) y
    Cd1 O1 . 2.397(3) y
    Cd1 O2 . 2.377(3) y
    Cd1 O3 6_546 2.222(3) y
    Cd1 O4 5_546 2.260(3) y
    O3 Cd1 6_545 2.222(3) n
    O4 Cd1 5_546 2.260(3) n
    C20 O1 . 1.262(5) y
    C20 O2 . 1.253(5) y
    C21 O3 . 1.262(5) y
    C21 O4 . 1.247(5) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . . 122.8(5) ?
    N1 C1 H1 . . 118.6 ?
    C2 C1 H1 . . 118.6 ?
    C3 C2 C1 . . 119.1(5) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C2 C3 C4 . . 120.0(5) ?
    C2 C3 H3 . . 120.0 ?
    C4 C3 H3 . . 120.0 ?
    C3 C4 C12 . . 117.7(4) ?
    C3 C4 C5 . . 125.6(4) ?
    C12 C4 C5 . . 116.7(4) ?
    N4 C5 C6 . . 105.3(4) ?
    N4 C5 C4 . . 131.7(4) ?
    C6 C5 C4 . . 123.0(4) ?
    N3 C6 C5 . . 110.6(4) ?
    N3 C6 C7 . . 128.2(4) ?
    C5 C6 C7 . . 121.2(4) ?
    C8 C7 C11 . . 118.2(4) ?
    C8 C7 C6 . . 124.5(4) ?
    C11 C7 C6 . . 117.3(4) ?
    C9 C8 C7 . . 119.4(5) ?
    C9 C8 H8 . . 120.3 ?
    C7 C8 H8 . . 120.3 ?
    C8 C9 C10 . . 118.9(4) ?
    C8 C9 H9 . . 120.5 ?
    C10 C9 H9 . . 120.5 ?
    N2 C10 C9 . . 123.6(5) ?
    N2 C10 H10 . . 118.2 ?
    C9 C10 H10 . . 118.2 ?
    N2 C11 C7 . . 121.3(4) ?
    N2 C11 C12 . . 118.0(4) ?
    C7 C11 C12 . . 120.7(4) ?
    N1 C12 C4 . . 121.1(4) ?
    N1 C12 C11 . . 117.8(4) ?
    C4 C12 C11 . . 121.1(4) ?
    N3 C13 N4 . . 112.6(4) ?
    N3 C13 C14 . . 123.6(4) ?
    N4 C13 C14 . . 123.8(4) ?
    C15 C14 C19 . . 117.4(5) ?
    C15 C14 C13 . . 119.3(4) ?
    C19 C14 C13 . . 123.4(4) ?
    C16 C15 C14 . . 121.2(5) ?
    C16 C15 H15 . . 119.4 ?
    C14 C15 H15 . . 119.4 ?
    C17 C16 C15 . . 120.4(5) ?
    C17 C16 H16 . . 119.8 ?
    C15 C16 H16 . . 119.8 ?
    C16 C17 C18 . . 119.4(6) ?
    C16 C17 H17 . . 120.3 ?
    C18 C17 H17 . . 120.3 ?
    C19 C18 C17 . . 121.1(5) ?
    C19 C18 H18 . . 119.5 ?
    C17 C18 H18 . . 119.5 ?
    C18 C19 C14 . . 120.5(5) ?
    C18 C19 H19 . . 119.7 ?
    C14 C19 H19 . . 119.7 ?
    O2 C20 O1 . . 121.7(4) ?
    O2 C20 C22 . . 119.3(4) ?
    O1 C20 C22 . . 119.0(4) ?
    O2 C20 Cd1 . . 60.4(2) ?
    O1 C20 Cd1 . . 61.4(2) ?
    C22 C20 Cd1 . . 174.8(3) ?
    O4 C21 O3 . . 123.1(4) ?
    O4 C21 C26 . . 118.8(4) ?
    O3 C21 C26 . . 118.0(4) ?
    C27 C22 C23 . . 120.1(4) ?
    C27 C22 C20 . . 120.8(4) ?
    C23 C22 C20 . . 119.1(4) ?
    C24 C23 C22 . . 119.6(4) ?
    C24 C23 H23 . . 120.2 ?
    C22 C23 H23 . . 120.2 ?
    C25 C24 C23 . . 120.0(4) ?
    C25 C24 H24 . . 120.0 ?
    C23 C24 H24 . . 120.0 ?
    C24 C25 C26 . . 121.1(4) ?
    C24 C25 H25 . . 119.5 ?
    C26 C25 H25 . . 119.5 ?
    C25 C26 C27 . . 118.9(4) ?
    C25 C26 C21 . . 119.4(4) ?
    C27 C26 C21 . . 121.7(4) ?
    C22 C27 C26 . . 120.3(4) ?
    C22 C27 H27 . . 119.8 ?
    C26 C27 H27 . . 119.8 ?
    C1 N1 C12 . . 119.2(4) ?
    C1 N1 Cd1 . . 124.2(3) ?
    C12 N1 Cd1 . . 116.6(3) ?
    C10 N2 C11 . . 118.4(4) ?
    C10 N2 Cd1 . . 124.3(3) ?
    C11 N2 Cd1 . . 117.2(3) ?
    C13 N3 C6 . . 104.2(4) ?
    C5 N4 C13 . . 107.3(4) ?
    C5 N4 H4 . . 126.4 ?
    C13 N4 H4 . . 126.4 ?
    C20 O1 Cd1 . . 91.1(2) ?
    C20 O2 Cd1 . . 92.3(3) ?
    C21 O3 Cd1 . 6_545 116.8(3) ?
    C21 O4 Cd1 . 5_546 158.5(3) ?
    O3 Cd1 O4 6_546 5_546 101.66(13) n
    O3 Cd1 N2 6_546 . 161.81(12) n
    O4 Cd1 N2 5_546 . 82.81(13) n
    O3 Cd1 N1 6_546 . 92.82(13) n
    O4 Cd1 N1 5_546 . 122.35(12) n
    N2 Cd1 N1 . . 70.29(12) y
    O3 Cd1 O2 6_546 . 110.32(12) n
    O4 Cd1 O2 5_546 . 83.79(11) n
    N2 Cd1 O2 . . 87.60(13) n
    N1 Cd1 O2 . . 141.41(12) n
    O3 Cd1 O1 6_546 . 89.41(11) n
    O4 Cd1 O1 5_546 . 138.20(11) n
    N2 Cd1 O1 . . 98.99(11) n
    N1 Cd1 O1 . . 96.77(11) n
    O2 Cd1 O1 . . 54.77(10) y
