#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/64/2216468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216468
loop_
_publ_author_name
'Xiang-Jun Jin'
'Wei Fang'
'Xiao-Ping Li'
_publ_section_title
catena-Poly[[(dipyrido[3,2-a:2',3'-c]phenazine)cadmium(II)]-μ-biphenyl-2,2'-dicarboxylato]
_journal_coeditor_code           HB2577
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2877
_journal_page_last               m2877
_journal_paper_doi               10.1107/S1600536807052786
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C14 H8 O4) (C18 H10 N4)]'
_chemical_formula_moiety         'C32 H18 Cd N4 O4'
_chemical_formula_sum            'C32 H18 Cd N4 O4'
_chemical_formula_weight         634.90
_chemical_name_systematic
;
catena-Poly[[(dipyrido[3,2-a:2',3'-c]phenazine)cadmium(II)]-
μ-biphenyl-2,2'-dicarboxylato]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4547(10)
_cell_length_b                   12.4137(13)
_cell_length_c                   22.015(2)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.3
_cell_volume                     2541.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ω
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13546
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2971
_reflns_number_total             5027
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2577.cif
_cod_data_source_block           I
_cod_original_cell_volume        2541.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216468
_cod_database_fobs_code          2216468
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_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
Cd Cd1 0.67647(4) 0.27255(3) 0.699658(16) 0.04447(14) Uani d . 1
C C15 0.9782(7) -0.0721(5) 0.3188(2) 0.0632(17) Uani d . 1
H H15A 1.0326 -0.0774 0.2877 0.076 Uiso calc R 1
N N2 0.7908(4) 0.2926(3) 0.61487(17) 0.0418(10) Uani d . 1
N N3 0.9236(4) 0.1112(3) 0.44113(17) 0.0463(11) Uani d . 1
N N4 0.7425(4) -0.0625(3) 0.45997(18) 0.0451(11) Uani d . 1
N N1 0.6417(4) 0.1177(3) 0.64049(17) 0.0427(10) Uani d . 1
C C14 0.8838(7) -0.1561(5) 0.3274(3) 0.0688(18) Uani d . 1
H H14A 0.8764 -0.2153 0.3011 0.083 Uiso calc R 1
C C4 0.6869(5) 0.0239(4) 0.5504(2) 0.0377(12) Uani d . 1
C C6 0.8477(5) 0.1110(4) 0.4866(2) 0.0413(12) Uani d . 1
C C5 0.7600(5) 0.0224(4) 0.4971(2) 0.0404(12) Uani d . 1
C C7 0.8573(5) 0.2064(4) 0.5264(2) 0.0395(12) Uani d . 1
C C1 0.5694(6) 0.0318(4) 0.6544(2) 0.0512(14) Uani d . 1
H H1A 0.5293 0.0342 0.6900 0.061 Uiso calc R 1
C C3 0.7007(5) 0.1139(4) 0.5894(2) 0.0374(12) Uani d . 1
C C9 0.9368(6) 0.2966(4) 0.5169(2) 0.0491(14) Uani d . 1
H H9A 0.9854 0.2983 0.4838 0.059 Uiso calc R 1
C C2 0.6083(5) -0.0640(4) 0.5661(2) 0.0495(14) Uani d . 1
H H2A 0.5948 -0.1245 0.5408 0.059 Uiso calc R 1
C C13 0.8032(6) -0.1541(4) 0.3725(2) 0.0572(15) Uani d . 1
H H13A 0.7409 -0.2104 0.3770 0.069 Uiso calc R 1
C C11 0.9098(6) 0.0230(4) 0.4037(2) 0.0466(13) Uani d . 1
C C031 0.7855(5) 0.2074(4) 0.5766(2) 0.0396(12) Uani d . 1
C C10 0.8689(6) 0.3771(4) 0.6044(2) 0.0526(14) Uani d . 1
H H10A 0.8732 0.4355 0.6311 0.063 Uiso calc R 1
C C12 0.8165(6) -0.0637(4) 0.4128(2) 0.0461(14) Uani d . 1
O O2 0.6178(4) 0.4561(3) 0.69209(16) 0.0532(10) Uani d . 1
O O1 0.4465(4) 0.3370(3) 0.67188(17) 0.0620(10) Uani d . 1
C C19 0.4883(6) 0.4330(4) 0.6775(2) 0.0401(12) Uani d . 1
C C17 0.9447(6) 0.3836(5) 0.5560(2) 0.0574(15) Uani d . 1
H H17A 0.9985 0.4443 0.5503 0.069 Uiso calc R 1
C C16 0.5510(6) -0.0602(4) 0.6192(3) 0.0579(15) Uani d . 1
H H16A 0.5008 -0.1187 0.6310 0.069 Uiso calc R 1
C C18 0.9907(6) 0.0171(5) 0.3557(2) 0.0542(15) Uani d . 1
H H18A 1.0515 0.0732 0.3493 0.065 Uiso calc R 1
C C21 0.2513(6) 0.5003(4) 0.6936(2) 0.0469(13) Uani d . 1
H H21A 0.2387 0.4336 0.7111 0.056 Uiso calc R 1
C C20 0.3766(5) 0.5201(4) 0.6692(2) 0.0375(12) Uani d . 1
C C22 0.3937(5) 0.6185(4) 0.6406(2) 0.0361(11) Uani d . 1
C C25 0.2847(5) 0.6948(4) 0.6400(2) 0.0486(14) Uani d . 1
H H25A 0.2937 0.7612 0.6214 0.058 Uiso calc R 1
C C23 0.1473(6) 0.5785(5) 0.6919(2) 0.0565(15) Uani d . 1
H H23A 0.0654 0.5650 0.7086 0.068 Uiso calc R 1
C C24 0.1654(6) 0.6760(5) 0.6655(2) 0.0559(15) Uani d . 1
H H24A 0.0965 0.7296 0.6649 0.067 Uiso calc R 1
C C26 0.5065(5) 0.6380(3) 0.6024(2) 0.0353(11) Uani d . 1
C C27 0.6490(5) 0.6666(4) 0.6241(2) 0.0368(11) Uani d . 1
C C28 0.4606(6) 0.6254(4) 0.5388(2) 0.0484(13) Uani d . 1
H H28A 0.3653 0.6068 0.5238 0.058 Uiso calc R 1
C C30 0.6930(6) 0.6629(4) 0.5189(2) 0.0533(14) Uani d . 1
H H30A 0.7563 0.6699 0.4914 0.064 Uiso calc R 1
C C31 0.5529(6) 0.6397(4) 0.4978(2) 0.0551(15) Uani d . 1
H H31A 0.5191 0.6333 0.4555 0.066 Uiso calc R 1
C C29 0.7421(6) 0.6764(4) 0.5818(2) 0.0498(14) Uani d . 1
H H29A 0.8385 0.6922 0.5960 0.060 Uiso calc R 1
C C32 0.7076(5) 0.6971(4) 0.6900(2) 0.0401(12) Uani d . 1
O O4 0.6252(3) 0.7352(3) 0.72288(14) 0.0451(8) Uani d . 1
O O3 0.8404(4) 0.6899(3) 0.70860(15) 0.0634(11) Uani d . 1
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'
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
O1 Cd1 O3 . 2_646 100.21(13) ?
O1 Cd1 N1 . . 96.23(14) n
O3 Cd1 N1 2_646 . 95.66(14) ?
O1 Cd1 N2 . . 107.66(13) n
O3 Cd1 N2 2_646 . 150.11(13) ?
N1 Cd1 N2 . . 71.16(14) y
O1 Cd1 O4 . 2_646 149.20(12) ?
O3 Cd1 O4 2_646 2_646 56.27(11) y
N1 Cd1 O4 . 2_646 105.02(12) ?
N2 Cd1 O4 . 2_646 100.25(12) ?
O1 Cd1 O2 . . 56.04(12) y
O3 Cd1 O2 2_646 . 116.36(13) ?
N1 Cd1 O2 . . 139.51(13) n
N2 Cd1 O2 . . 88.69(13) n
O4 Cd1 O2 2_646 . 113.09(12) ?
C18 C15 C14 . . 120.7(6) ?
C18 C15 H15A . . 119.7 ?
C14 C15 H15A . . 119.7 ?
C10 N2 C031 . . 118.1(4) ?
C10 N2 Cd1 . . 125.2(3) ?
C031 N2 Cd1 . . 116.6(3) ?
C6 N3 C11 . . 116.6(4) ?
C5 N4 C12 . . 117.3(4) ?
C1 N1 C3 . . 118.1(4) ?
C1 N1 Cd1 . . 124.2(3) ?
C3 N1 Cd1 . . 117.6(3) ?
C13 C14 C15 . . 122.5(6) ?
C13 C14 H14A . . 118.7 ?
C15 C14 H14A . . 118.7 ?
C2 C4 C3 . . 117.8(5) ?
C2 C4 C5 . . 122.5(5) ?
C3 C4 C5 . . 119.7(4) ?
N3 C6 C5 . . 122.2(4) ?
N3 C6 C7 . . 117.6(5) ?
C5 C6 C7 . . 120.2(5) ?
N4 C5 C6 . . 121.8(5) ?
N4 C5 C4 . . 118.6(5) ?
C6 C5 C4 . . 119.6(4) ?
C9 C7 C031 . . 117.8(4) ?
C9 C7 C6 . . 122.7(5) ?
C031 C7 C6 . . 119.6(4) ?
N1 C1 C16 . . 123.6(5) ?
N1 C1 H1A . . 118.2 ?
C16 C1 H1A . . 118.2 ?
N1 C3 C4 . . 122.4(4) ?
N1 C3 C031 . . 117.2(4) ?
C4 C3 C031 . . 120.4(4) ?
C17 C9 C7 . . 120.7(5) ?
C17 C9 H9A . . 119.7 ?
C7 C9 H9A . . 119.7 ?
C16 C2 C4 . . 119.4(5) ?
C16 C2 H2A . . 120.3 ?
C4 C2 H2A . . 120.3 ?
C14 C13 C12 . . 118.2(6) ?
C14 C13 H13A . . 120.9 ?
C12 C13 H13A . . 120.9 ?
N3 C11 C18 . . 119.2(5) ?
N3 C11 C12 . . 121.0(5) ?
C18 C11 C12 . . 119.8(5) ?
N2 C031 C7 . . 122.3(4) ?
N2 C031 C3 . . 117.4(4) ?
C7 C031 C3 . . 120.4(4) ?
N2 C10 C17 . . 124.0(5) ?
N2 C10 H10A . . 118.0 ?
C17 C10 H10A . . 118.0 ?
N4 C12 C13 . . 119.2(5) ?
N4 C12 C11 . . 121.1(5) ?
C13 C12 C11 . . 119.7(5) ?
C19 O2 Cd1 . . 90.2(3) ?
C19 O1 Cd1 . . 92.2(3) ?
O2 C19 O1 . . 121.5(5) ?
O2 C19 C20 . . 120.3(5) ?
O1 C19 C20 . . 118.1(5) ?
O2 C19 Cd1 . . 61.9(3) ?
O1 C19 Cd1 . . 59.6(3) ?
C20 C19 Cd1 . . 175.3(3) ?
C9 C17 C10 . . 117.2(5) ?
C9 C17 H17A . . 121.4 ?
C10 C17 H17A . . 121.4 ?
C1 C16 C2 . . 118.7(5) ?
C1 C16 H16A . . 120.7 ?
C2 C16 H16A . . 120.7 ?
C15 C18 C11 . . 119.1(6) ?
C15 C18 H18A . . 120.5 ?
C11 C18 H18A . . 120.5 ?
C23 C21 C20 . . 120.8(5) ?
C23 C21 H21A . . 119.6 ?
C20 C21 H21A . . 119.6 ?
C22 C20 C21 . . 119.9(4) ?
C22 C20 C19 . . 123.3(4) ?
C21 C20 C19 . . 116.8(4) ?
C20 C22 C25 . . 116.9(4) ?
C20 C22 C26 . . 123.3(4) ?
C25 C22 C26 . . 119.0(4) ?
C24 C25 C22 . . 122.8(5) ?
C24 C25 H25A . . 118.6 ?
C22 C25 H25A . . 118.6 ?
C24 C23 C21 . . 119.4(5) ?
C24 C23 H23A . . 120.3 ?
C21 C23 H23A . . 120.3 ?
C23 C24 C25 . . 120.1(5) ?
C23 C24 H24A . . 119.9 ?
C25 C24 H24A . . 119.9 ?
C27 C26 C28 . . 118.6(4) ?
C27 C26 C22 . . 126.4(4) ?
C28 C26 C22 . . 115.0(4) ?
C26 C27 C29 . . 118.7(4) ?
C26 C27 C32 . . 124.0(4) ?
C29 C27 C32 . . 117.0(4) ?
C31 C28 C26 . . 121.6(5) ?
C31 C28 H28A . . 119.2 ?
C26 C28 H28A . . 119.2 ?
C31 C30 C29 . . 119.9(5) ?
C31 C30 H30A . . 120.0 ?
C29 C30 H30A . . 120.0 ?
C30 C31 C28 . . 119.9(5) ?
C30 C31 H31A . . 120.0 ?
C28 C31 H31A . . 120.0 ?
C30 C29 C27 . . 121.1(5) ?
C30 C29 H29A . . 119.4 ?
C27 C29 H29A . . 119.4 ?
O4 C32 O3 . . 122.1(4) ?
O4 C32 C27 . . 119.7(4) ?
O3 C32 C27 . . 118.1(4) ?
O4 C32 Cd1 . 2_656 62.1(2) ?
O3 C32 Cd1 . 2_656 60.0(2) ?
C27 C32 Cd1 . 2_656 172.9(3) ?
C32 O4 Cd1 . 2_656 89.8(3) ?
C32 O3 Cd1 . 2_656 91.8(3) ?
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
Cd1 N1 . 2.311(4) y
Cd1 N2 . 2.333(4) y
Cd1 O1 . 2.294(4) y
Cd1 O3 2_646 2.296(3) y
Cd1 O4 2_646 2.342(3) y
Cd1 O2 . 2.344(3) y
C15 C18 . 1.366(7) ?
C15 C14 . 1.408(8) ?
C15 H15A . 0.9300 ?
N2 C10 . 1.326(6) ?
N2 C031 . 1.348(6) ?
N3 C6 . 1.333(5) ?
N3 C11 . 1.362(6) ?
N4 C5 . 1.325(6) ?
N4 C12 . 1.353(6) ?
N1 C1 . 1.333(6) ?
N1 C3 . 1.343(5) ?
C14 C13 . 1.358(7) ?
C14 H14A . 0.9300 ?
C4 C2 . 1.398(6) ?
C4 C3 . 1.401(6) ?
C4 C5 . 1.466(6) ?
C6 C5 . 1.421(6) ?
C6 C7 . 1.466(6) ?
C7 C9 . 1.385(6) ?
C7 C031 . 1.397(6) ?
C1 C16 . 1.373(7) ?
C1 H1A . 0.9300 ?
C3 C031 . 1.468(6) ?
C9 C17 . 1.375(7) ?
C9 H9A . 0.9300 ?
C2 C16 . 1.376(6) ?
C2 H2A . 0.9300 ?
C13 C12 . 1.421(6) ?
C13 H13A . 0.9300 ?
C11 C18 . 1.414(6) ?
C11 C12 . 1.429(7) ?
C10 C17 . 1.390(6) ?
C10 H10A . 0.9300 ?
O2 C19 . 1.242(5) ?
O1 C19 . 1.255(5) ?
C19 C20 . 1.499(6) ?
C17 H17A . 0.9300 ?
C16 H16A . 0.9300 ?
C18 H18A . 0.9300 ?
C21 C23 . 1.377(7) ?
C21 C20 . 1.408(6) ?
C21 H21A . 0.9300 ?
C20 C22 . 1.396(6) ?
C22 C25 . 1.398(6) ?
C22 C26 . 1.492(6) ?
C25 C24 . 1.368(6) ?
C25 H25A . 0.9300 ?
C23 C24 . 1.367(7) ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9300 ?
C26 C27 . 1.392(6) ?
C26 C28 . 1.399(6) ?
C27 C29 . 1.397(6) ?
C27 C32 . 1.504(6) ?
C28 C31 . 1.376(6) ?
C28 H28A . 0.9300 ?
C30 C31 . 1.353(7) ?
C30 C29 . 1.388(6) ?
C30 H30A . 0.9300 ?
C31 H31A . 0.9300 ?
C29 H29A . 0.9300 ?
C32 O4 . 1.249(5) ?
C32 O3 . 1.252(5) ?
C32 Cd1 2_656 2.649(5) ?
O4 Cd1 2_656 2.342(3) ?
O3 Cd1 2_656 2.296(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Cd1 N2 C10 . . 92.5(4)
O3 Cd1 N2 C10 2_646 . -109.5(4)
N1 Cd1 N2 C10 . . -176.8(4)
O4 Cd1 N2 C10 2_646 . -74.3(4)
O2 Cd1 N2 C10 . . 38.9(4)
C32 Cd1 N2 C10 2_646 . -85.1(4)
C19 Cd1 N2 C10 . . 64.7(4)
O1 Cd1 N2 C031 . . -93.0(3)
O3 Cd1 N2 C031 2_646 . 65.0(4)
N1 Cd1 N2 C031 . . -2.4(3)
O4 Cd1 N2 C031 2_646 . 100.1(3)
O2 Cd1 N2 C031 . . -146.6(3)
C32 Cd1 N2 C031 2_646 . 89.4(3)
C19 Cd1 N2 C031 . . -120.8(3)
O1 Cd1 N1 C1 . . -74.4(4)
O3 Cd1 N1 C1 2_646 . 26.6(4)
N2 Cd1 N1 C1 . . 179.0(4)
O4 Cd1 N1 C1 2_646 . 83.1(4)
O2 Cd1 N1 C1 . . -116.9(4)
C32 Cd1 N1 C1 2_646 . 54.3(4)
C19 Cd1 N1 C1 . . -90.7(4)
O1 Cd1 N1 C3 . . 106.9(3)
O3 Cd1 N1 C3 2_646 . -152.2(3)
N2 Cd1 N1 C3 . . 0.3(3)
O4 Cd1 N1 C3 2_646 . -95.6(3)
O2 Cd1 N1 C3 . . 64.4(4)
C32 Cd1 N1 C3 2_646 . -124.5(3)
C19 Cd1 N1 C3 . . 90.6(3)
C18 C15 C14 C13 . . -1.1(9)
C11 N3 C6 C5 . . 1.9(6)
C11 N3 C6 C7 . . -178.2(4)
C12 N4 C5 C6 . . 2.7(7)
C12 N4 C5 C4 . . -177.1(4)
N3 C6 C5 N4 . . -3.9(7)
C7 C6 C5 N4 . . 176.1(4)
N3 C6 C5 C4 . . 175.8(4)
C7 C6 C5 C4 . . -4.1(7)
C2 C4 C5 N4 . . 4.8(7)
C3 C4 C5 N4 . . -178.3(4)
C2 C4 C5 C6 . . -174.9(5)
C3 C4 C5 C6 . . 1.9(7)
N3 C6 C7 C9 . . 2.4(7)
C5 C6 C7 C9 . . -177.6(5)
N3 C6 C7 C031 . . -176.7(4)
C5 C6 C7 C031 . . 3.3(7)
C3 N1 C1 C16 . . -0.5(8)
Cd1 N1 C1 C16 . . -179.3(4)
C1 N1 C3 C4 . . 0.9(7)
Cd1 N1 C3 C4 . . 179.7(3)
C1 N1 C3 C031 . . -177.2(4)
Cd1 N1 C3 C031 . . 1.6(5)
C2 C4 C3 N1 . . 0.2(7)
C5 C4 C3 N1 . . -176.8(4)
C2 C4 C3 C031 . . 178.1(4)
C5 C4 C3 C031 . . 1.1(7)
C031 C7 C9 C17 . . 0.2(7)
C6 C7 C9 C17 . . -178.9(5)
C3 C4 C2 C16 . . -1.6(7)
C5 C4 C2 C16 . . 175.3(4)
C15 C14 C13 C12 . . -0.6(8)
C6 N3 C11 C18 . . -178.2(4)
C6 N3 C11 C12 . . 1.0(6)
C10 N2 C031 C7 . . -1.0(7)
Cd1 N2 C031 C7 . . -175.9(3)
C10 N2 C031 C3 . . 179.0(4)
Cd1 N2 C031 C3 . . 4.1(5)
C9 C7 C031 N2 . . 0.6(7)
C6 C7 C031 N2 . . 179.7(4)
C9 C7 C031 C3 . . -179.4(4)
C6 C7 C031 C3 . . -0.2(7)
N1 C3 C031 N2 . . -3.9(6)
C4 C3 C031 N2 . . 178.1(4)
N1 C3 C031 C7 . . 176.1(4)
C4 C3 C031 C7 . . -2.0(7)
C031 N2 C10 C17 . . 0.6(8)
Cd1 N2 C10 C17 . . 175.0(4)
C5 N4 C12 C13 . . 178.7(4)
C5 N4 C12 C11 . . 0.2(7)
C14 C13 C12 N4 . . -176.8(4)
C14 C13 C12 C11 . . 1.8(7)
N3 C11 C12 N4 . . -2.1(7)
C18 C11 C12 N4 . . 177.1(4)
N3 C11 C12 C13 . . 179.3(4)
C18 C11 C12 C13 . . -1.4(7)
O1 Cd1 O2 C19 . . 0.9(3)
O3 Cd1 O2 C19 2_646 . -83.7(3)
N1 Cd1 O2 C19 . . 54.9(4)
N2 Cd1 O2 C19 . . 113.3(3)
O4 Cd1 O2 C19 2_646 . -146.1(3)
C32 Cd1 O2 C19 2_646 . -115.3(3)
O3 Cd1 O1 C19 2_646 . 114.1(3)
N1 Cd1 O1 C19 . . -149.0(3)
N2 Cd1 O1 C19 . . -76.8(3)
O4 Cd1 O1 C19 2_646 . 77.2(4)
O2 Cd1 O1 C19 . . -0.9(3)
C32 Cd1 O1 C19 2_646 . 100.8(3)
Cd1 O2 C19 O1 . . -1.6(5)
Cd1 O2 C19 C20 . . 175.3(4)
Cd1 O1 C19 O2 . . 1.6(5)
Cd1 O1 C19 C20 . . -175.3(3)
C7 C9 C17 C10 . . -0.6(8)
N2 C10 C17 C9 . . 0.2(8)
N1 C1 C16 C2 . . -0.9(8)
C4 C2 C16 C1 . . 1.9(8)
C14 C15 C18 C11 . . 1.5(8)
N3 C11 C18 C15 . . 179.0(4)
C12 C11 C18 C15 . . -0.2(7)
C23 C21 C20 C22 . . -2.6(7)
C23 C21 C20 C19 . . 175.6(5)
O2 C19 C20 C22 . . 40.2(7)
O1 C19 C20 C22 . . -142.9(5)
O2 C19 C20 C21 . . -137.9(5)
O1 C19 C20 C21 . . 39.0(6)
C21 C20 C22 C25 . . 2.3(7)
C19 C20 C22 C25 . . -175.8(4)
C21 C20 C22 C26 . . -166.9(4)
C19 C20 C22 C26 . . 15.0(7)
C20 C22 C25 C24 . . -0.3(7)
C26 C22 C25 C24 . . 169.4(5)
C20 C21 C23 C24 . . 0.8(8)
C21 C23 C24 C25 . . 1.2(8)
C22 C25 C24 C23 . . -1.5(8)
C20 C22 C26 C27 . . -83.7(6)
C25 C22 C26 C27 . . 107.3(6)
C20 C22 C26 C28 . . 96.1(5)
C25 C22 C26 C28 . . -72.9(6)
C28 C26 C27 C29 . . -3.0(7)
C22 C26 C27 C29 . . 176.8(4)
C28 C26 C27 C32 . . 171.6(4)
C22 C26 C27 C32 . . -8.6(7)
C27 C26 C28 C31 . . 0.5(7)
C22 C26 C28 C31 . . -179.3(4)
C29 C30 C31 C28 . . -2.5(8)
C26 C28 C31 C30 . . 2.3(8)
C31 C30 C29 C27 . . -0.2(8)
C26 C27 C29 C30 . . 2.9(7)
C32 C27 C29 C30 . . -172.0(5)
C26 C27 C32 O4 . . -25.8(7)
C29 C27 C32 O4 . . 148.9(4)
C26 C27 C32 O3 . . 159.0(5)
C29 C27 C32 O3 . . -26.3(7)
O3 C32 O4 Cd1 . 2_656 2.9(5)
C27 C32 O4 Cd1 . 2_656 -172.1(4)
O4 C32 O3 Cd1 . 2_656 -3.0(5)
C27 C32 O3 Cd1 . 2_656 172.1(4)
