#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101832.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_4101832
loop_
_publ_author_name
'Zhigang Xie'
'Liqing Ma'
'Kathryn E. deKrafft'
'Athena Jin'
'Wenbin Lin'
_publ_section_title
;
 Porous Phosphorescent Coordination Polymers for Oxygen Sensing
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              922
_journal_page_last               923
_journal_paper_doi               10.1021/ja909629f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C78 H42 Ir2 N8 O19 Zn2.5'
_chemical_formula_weight         1943.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4670(10)
_cell_angle_beta                 109.6290(9)
_cell_angle_gamma                90.0970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7071(2)
_cell_length_b                   17.0996(3)
_cell_length_c                   17.8304(3)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      65.49
_cell_measurement_theta_min      3.42
_cell_volume                     3936.16(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14219
_diffrn_reflns_theta_full        66.53
_diffrn_reflns_theta_max         66.53
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.862
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         14219
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                10499
_reflns_number_total             14219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909629f_si_001_3.cif
_cod_data_source_block           IrZn-3
_cod_original_formula_sum        'C78 H42 Ir2 N8 O19 Zn2.50'
_cod_database_code               4101832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0661(3) 0.2848(2) 0.2623(2) 0.0817(11) Uani 0.50 1 d P . 1
Zn2 Zn 0.07634(9) 0.22446(7) 0.43770(7) 0.0290(3) Uani 1 1 d . . 1
Zn3 Zn -0.02525(9) 0.74737(7) 0.09349(7) 0.0348(3) Uani 1 1 d . . 1
Ir1 Ir 0.47320(2) 1.00334(2) 0.23784(2) 0.02154(9) Uani 1 1 d . . 1
Ir2 Ir -0.43944(2) 0.50035(2) 0.265661(19) 0.02161(9) Uani 1 1 d . A 1
C1 C 0.4129(6) 1.0999(4) 0.1755(4) 0.0209(17) Uani 1 1 d . . 1
C2 C 0.3189(6) 1.1111(5) 0.1137(5) 0.0257(18) Uani 1 1 d . . 1
H2 H 0.2731 1.0685 0.0961 0.031 Uiso 1 1 calc R . 1
C3 C 0.2916(6) 1.1830(5) 0.0779(5) 0.0284(19) Uani 1 1 d . . 1
C4 C 0.3590(7) 1.2437(5) 0.0977(5) 0.037(2) Uani 1 1 d . . 1
H4 H 0.3424 1.2907 0.0694 0.044 Uiso 1 1 calc R . 1
C5 C 0.4517(7) 1.2370(5) 0.1590(5) 0.037(2) Uani 1 1 d . . 1
H5 H 0.4985 1.2792 0.1721 0.044 Uiso 1 1 calc R . 1
C6 C 0.4763(6) 1.1672(5) 0.2017(5) 0.0285(19) Uani 1 1 d . . 1
C7 C 0.5638(6) 1.1618(5) 0.2773(5) 0.0268(18) Uani 1 1 d . . 1
C8 C 0.6257(7) 1.2220(5) 0.3174(5) 0.039(2) Uani 1 1 d . . 1
H8 H 0.6158 1.2727 0.2964 0.047 Uiso 1 1 calc R . 1
C9 C 0.7037(8) 1.2078(6) 0.3900(6) 0.044(2) Uani 1 1 d . . 1
H9 H 0.7475 1.2486 0.4174 0.053 Uiso 1 1 calc R . 1
C10 C 0.7156(7) 1.1365(6) 0.4198(5) 0.040(2) Uani 1 1 d . . 1
H10 H 0.7684 1.1263 0.4683 0.048 Uiso 1 1 calc R . 1
C11 C 0.6504(7) 1.0773(5) 0.3796(5) 0.033(2) Uani 1 1 d . . 1
H11 H 0.6591 1.0271 0.4021 0.039 Uiso 1 1 calc R . 1
C12 C 0.1881(7) 1.1943(6) 0.0155(5) 0.035(2) Uani 1 1 d . . 1
C13 C 0.3861(6) 1.0089(5) 0.3094(5) 0.0234(17) Uani 1 1 d . . 1
C14 C 0.3104(6) 1.0660(5) 0.3074(5) 0.0260(18) Uani 1 1 d . . 1
H14 H 0.2904 1.1021 0.2655 0.031 Uiso 1 1 calc R . 1
C15 C 0.2654(6) 1.0693(5) 0.3665(5) 0.0292(19) Uani 1 1 d . . 1
C16 C 0.2938(7) 1.0160(6) 0.4289(5) 0.039(2) Uani 1 1 d . . 1
H16 H 0.2637 1.0184 0.4691 0.047 Uiso 1 1 calc R . 1
C17 C 0.3663(7) 0.9600(6) 0.4310(6) 0.041(2) Uani 1 1 d . . 1
H17 H 0.3859 0.9240 0.4729 0.049 Uiso 1 1 calc R . 1
C18 C 0.4110(6) 0.9561(5) 0.3718(5) 0.0287(19) Uani 1 1 d . . 1
C19 C 0.4920(7) 0.8998(5) 0.3742(5) 0.0297(18) Uani 1 1 d . . 1
C20 C 0.5306(8) 0.8398(6) 0.4305(6) 0.044(3) Uani 1 1 d . . 1
H20 H 0.4996 0.8312 0.4695 0.053 Uiso 1 1 calc R . 1
C21 C 0.6110(8) 0.7943(6) 0.4296(6) 0.045(3) Uani 1 1 d . . 1
H21 H 0.6355 0.7544 0.4671 0.055 Uiso 1 1 calc R . 1
C22 C 0.6561(7) 0.8079(5) 0.3725(5) 0.041(2) Uani 1 1 d . . 1
H22 H 0.7130 0.7781 0.3712 0.049 Uiso 1 1 calc R . 1
C23 C 0.6172(7) 0.8653(5) 0.3176(5) 0.032(2) Uani 1 1 d . . 1
H23 H 0.6477 0.8732 0.2783 0.038 Uiso 1 1 calc R . 1
C24 C 0.1893(7) 1.1346(5) 0.3642(5) 0.034(2) Uani 1 1 d . . 1
C25 C 0.3822(6) 0.9296(4) 0.1541(5) 0.0243(17) Uani 1 1 d . . 1
C26 C 0.2862(6) 0.8975(5) 0.1464(5) 0.0262(18) Uani 1 1 d . . 1
H26 H 0.2555 0.9103 0.1847 0.031 Uiso 1 1 calc R . 1
C27 C 0.2339(7) 0.8474(5) 0.0845(5) 0.0305(19) Uani 1 1 d . . 1
C28 C 0.2770(7) 0.8273(5) 0.0280(5) 0.041(2) Uani 1 1 d . . 1
H28 H 0.2413 0.7936 -0.0142 0.049 Uiso 1 1 calc R . 1
C29 C 0.3743(7) 0.8570(5) 0.0330(6) 0.040(2) Uani 1 1 d . . 1
H29 H 0.4040 0.8431 -0.0057 0.048 Uiso 1 1 calc R . 1
C30 C 0.4258(6) 0.9061(5) 0.0943(5) 0.0271(18) Uani 1 1 d . . 1
C31 C 0.5286(6) 0.9385(5) 0.1034(5) 0.0266(18) Uani 1 1 d . . 1
C32 C 0.5865(7) 0.9226(6) 0.0534(5) 0.039(2) Uani 1 1 d . . 1
H32 H 0.5606 0.8875 0.0103 0.047 Uiso 1 1 calc R . 1
C33 C 0.6812(7) 0.9583(6) 0.0671(6) 0.040(2) Uani 1 1 d . . 1
H33 H 0.7199 0.9483 0.0335 0.048 Uiso 1 1 calc R . 1
C34 C 0.7177(7) 1.0079(6) 0.1296(6) 0.043(2) Uani 1 1 d . . 1
H34 H 0.7820 1.0330 0.1399 0.052 Uiso 1 1 calc R . 1
C35 C 0.6593(6) 1.0214(5) 0.1783(5) 0.034(2) Uani 1 1 d . . 1
H35 H 0.6855 1.0558 0.2219 0.041 Uiso 1 1 calc R . 1
C36 C 0.1307(7) 0.8136(5) 0.0791(6) 0.039(2) Uani 1 1 d . . 1
C37 C -0.3696(6) 0.5931(5) 0.2337(4) 0.0230(17) Uani 1 1 d . A 1
C38 C -0.2726(6) 0.5969(5) 0.2238(4) 0.0270(18) Uani 1 1 d . A 1
H38 H -0.2294 0.5529 0.2356 0.032 Uiso 1 1 calc R A 1
C39 C -0.2388(6) 0.6647(5) 0.1969(5) 0.0291(19) Uani 1 1 d . A 1
C40 C -0.3023(7) 0.7296(5) 0.1758(5) 0.035(2) Uani 1 1 d . A 1
H40 H -0.2800 0.7748 0.1563 0.041 Uiso 1 1 calc R A 1
C41 C -0.3987(7) 0.7265(5) 0.1838(5) 0.033(2) Uani 1 1 d . A 1
H41 H -0.4433 0.7695 0.1680 0.039 Uiso 1 1 calc R A 1
C42 C -0.4317(7) 0.6604(5) 0.2151(5) 0.0268(18) Uani 1 1 d . A 1
C43 C -0.5307(7) 0.6575(5) 0.2299(5) 0.032(2) Uani 1 1 d . A 1
C44 C -0.6000(8) 0.7199(6) 0.2197(6) 0.050(3) Uani 1 1 d . A 1
H44 H -0.5848 0.7681 0.2010 0.060 Uiso 1 1 calc R A 1
C45 C -0.6876(8) 0.7115(7) 0.2365(7) 0.061(3) Uani 1 1 d . A 1
H45 H -0.7359 0.7523 0.2276 0.073 Uiso 1 1 calc R A 1
C46 C -0.7049(8) 0.6397(7) 0.2677(7) 0.060(3) Uani 1 1 d . A 1
H46 H -0.7639 0.6325 0.2826 0.072 Uiso 1 1 calc R A 1
C47 C -0.6368(7) 0.5815(6) 0.2763(6) 0.040(2) Uani 1 1 d . A 1
H47 H -0.6513 0.5332 0.2952 0.048 Uiso 1 1 calc R A 1
C48 C -0.1355(7) 0.6662(6) 0.1837(5) 0.035(2) Uani 1 1 d . A 1
C49 C -0.3709(6) 0.5144(5) 0.3844(5) 0.0242(18) Uani 1 1 d . A 1
C50 C -0.3020(6) 0.5714(5) 0.4257(5) 0.0270(18) Uani 1 1 d . A 1
H50 H -0.2817 0.6097 0.3963 0.032 Uiso 1 1 calc R A 1
C51 C -0.2610(6) 0.5755(5) 0.5084(5) 0.0294(19) Uani 1 1 d . A 1
C52 C -0.2914(7) 0.5187(6) 0.5526(5) 0.043(2) Uani 1 1 d . A 1
H52 H -0.2651 0.5200 0.6086 0.052 Uiso 1 1 calc R A 1
C53 C -0.3600(8) 0.4612(6) 0.5131(5) 0.042(2) Uani 1 1 d . A 1
H53 H -0.3789 0.4225 0.5429 0.051 Uiso 1 1 calc R A 1
C54 C -0.4017(7) 0.4586(5) 0.4321(5) 0.0287(19) Uani 1 1 d . A 1
C55 C -0.4809(7) 0.4027(5) 0.3893(5) 0.0298(19) Uani 1 1 d . A 1
C56 C -0.5240(7) 0.3436(6) 0.4225(5) 0.042(2) Uani 1 1 d . A 1
H56 H -0.4989 0.3362 0.4779 0.051 Uiso 1 1 calc R A 1
C57 C -0.6016(8) 0.2966(6) 0.3759(6) 0.047(3) Uani 1 1 d . A 1
H57 H -0.6263 0.2547 0.3984 0.056 Uiso 1 1 calc R A 1
C58 C -0.6431(7) 0.3111(6) 0.2961(6) 0.042(2) Uani 1 1 d . A 1
H58 H -0.6995 0.2815 0.2636 0.050 Uiso 1 1 calc R A 1
C59 C -0.6002(7) 0.3709(5) 0.2635(5) 0.036(2) Uani 1 1 d . A 1
H59 H -0.6293 0.3819 0.2089 0.043 Uiso 1 1 calc R A 1
C60 C -0.1882(7) 0.6382(5) 0.5520(5) 0.036(2) Uani 1 1 d . A 1
C61 C -0.3358(6) 0.4211(4) 0.2528(5) 0.0210(16) Uani 1 1 d . A 1
C62 C -0.2479(6) 0.3938(5) 0.3101(5) 0.0256(18) Uani 1 1 d . A 1
H62 H -0.2295 0.4144 0.3621 0.031 Uiso 1 1 calc R A 1
C63 C -0.1842(6) 0.3358(5) 0.2935(5) 0.031(2) Uani 1 1 d . A 1
C64 C -0.2113(7) 0.3056(5) 0.2172(5) 0.038(2) Uani 1 1 d . A 1
H64 H -0.1715 0.2657 0.2053 0.045 Uiso 1 1 calc R A 1
C65 C -0.2972(7) 0.3342(5) 0.1584(5) 0.037(2) Uani 1 1 d . A 1
H65 H -0.3135 0.3155 0.1058 0.044 Uiso 1 1 calc R A 1
C66 C -0.3590(6) 0.3894(5) 0.1756(5) 0.0282(19) Uani 1 1 d . A 1
C67 C -0.4546(7) 0.4161(5) 0.1159(5) 0.0279(19) Uani 1 1 d . A 1
C68 C -0.4932(8) 0.3911(5) 0.0364(5) 0.035(2) Uani 1 1 d . A 1
H68 H -0.4546 0.3555 0.0175 0.042 Uiso 1 1 calc R A 1
C69 C -0.5857(7) 0.4175(5) -0.0142(5) 0.039(2) Uani 1 1 d . A 1
H69 H -0.6113 0.4003 -0.0675 0.047 Uiso 1 1 calc R A 1
C70 C -0.6401(7) 0.4695(6) 0.0149(5) 0.044(2) Uani 1 1 d . A 1
H70 H -0.7044 0.4882 -0.0185 0.053 Uiso 1 1 calc R A 1
C71 C -0.6005(7) 0.4947(6) 0.0932(5) 0.038(2) Uani 1 1 d . A 1
H71 H -0.6385 0.5309 0.1121 0.045 Uiso 1 1 calc R A 1
C72 C -0.0946(6) 0.3040(5) 0.3588(6) 0.035(2) Uani 1 1 d . A 1
N1 N 0.5752(5) 1.0881(4) 0.3098(4) 0.0247(15) Uani 1 1 d . . 1
N2 N 0.5377(5) 0.9104(4) 0.3174(4) 0.0246(15) Uani 1 1 d . . 1
N3 N 0.5672(5) 0.9877(4) 0.1661(4) 0.0245(15) Uani 1 1 d . . 1
N4 N -0.5493(5) 0.5883(4) 0.2594(4) 0.0280(16) Uani 1 1 d . A 1
N5 N -0.5181(5) 0.4130(4) 0.3090(4) 0.0276(16) Uani 1 1 d . A 1
N6 N -0.5104(5) 0.4693(4) 0.1428(4) 0.0268(15) Uani 1 1 d . A 1
O1 O 0.1350(5) 1.1355(4) -0.0203(4) 0.0485(18) Uani 1 1 d . . 1
O2 O 0.1527(5) 1.2633(4) 0.0016(4) 0.0416(16) Uani 1 1 d . . 1
O3 O 0.1691(6) 1.1817(4) 0.3120(4) 0.051(2) Uani 1 1 d . . 1
O4 O 0.1520(5) 1.1331(4) 0.4213(4) 0.0425(16) Uani 1 1 d . . 1
O5 O 0.0809(6) 0.7735(5) 0.0193(4) 0.058(2) Uani 1 1 d . . 1
O6 O 0.0973(5) 0.8222(4) 0.1365(4) 0.0378(15) Uani 1 1 d . . 1
O7 O -0.0882(6) 0.6019(4) 0.1854(5) 0.057(2) Uani 1 1 d . A 1
O8 O -0.1004(5) 0.7317(4) 0.1725(4) 0.0433(17) Uani 1 1 d . A 1
O9 O -0.1725(5) 0.6935(4) 0.5088(4) 0.0403(15) Uani 1 1 d . . 1
O10 O -0.1458(6) 0.6365(4) 0.6243(4) 0.055(2) Uani 1 1 d . . 1
O11 O -0.0745(5) 0.3261(4) 0.4294(4) 0.0514(19) Uani 1 1 d . A 1
O12 O -0.0398(5) 0.2511(4) 0.3403(4) 0.0389(15) Uani 1 1 d . A 1
O13 O 0.0487(5) 0.6425(4) 0.1190(4) 0.0519(19) Uani 1 1 d . B 1
O14 O 0.0943(11) 0.4138(7) 0.2230(7) 0.043(3) Uani 0.50 1 d P C 1
O15 O 0.0340(7) 0.1746(6) 0.5237(5) 0.075(3) Uani 1 1 d D D 1
O1S O 0.1814(7) 0.3994(5) 0.1006(5) 0.073(2) Uani 1 1 d . E 1
O2S O 0.8984(8) 0.4665(6) 0.9740(6) 0.096(3) Uani 1 1 d . F 1
O16 O -0.0234(14) 0.2854(10) 0.1271(10) 0.076(5) Uiso 0.50 1 d P G 1
O3S O 0.8855(9) 0.4511(6) 0.1380(6) 0.102(3) Uiso 1 1 d . H 1
O2D O 1.0000 1.0000 1.0000 0.149(7) Uiso 1 2 d SDU . 1
C4D C 1.0272(18) 0.9693(15) 0.9452(11) 0.076(7) Uiso 0.50 1 d PDU I 1
C7D C -0.042(3) 0.473(2) 0.5115(15) 0.102(11) Uiso 0.50 1 d PDU . 1
N4D N 0.0012(19) 0.4513(14) 0.5952(14) 0.099(8) Uiso 0.50 1 d PDU J 1
N1D N 0.009(3) 0.0921(19) 0.610(2) 0.062(8) Uiso 0.346(14) 1 d PU D 1
C2D C 0.068(3) 0.008(2) 0.650(2) 0.089(13) Uiso 0.346(14) 1 d PDU D 1
C3D C 0.014(4) 0.147(2) 0.678(3) 0.099(15) Uiso 0.346(14) 1 d PDU D 1
C1D C 0.025(2) 0.1122(13) 0.5459(18) 0.059(9) Uani 0.346(14) 1 d PDU D 1
N2B N -0.026(2) 0.1543(14) 0.6344(15) 0.142(10) Uiso 0.654(14) 1 d PDU D 2
C2B C -0.013(3) 0.0645(14) 0.625(2) 0.179(18) Uiso 0.654(14) 1 d PDU D 2
C3B C -0.1019(17) 0.1904(12) 0.6660(13) 0.084(7) Uiso 0.654(14) 1 d PDU D 2
C1B C -0.0021(15) 0.1939(12) 0.5710(11) 0.082(7) Uani 0.654(14) 1 d PDU D 2
N3D N 0.9689(18) 0.9532(14) 0.8678(11) 0.100(8) Uiso 0.50 1 d PDU . .
C6D C 0.860(2) 0.961(4) 0.868(3) 0.300 Uiso 0.50 1 d PDU I .
C5D C 0.988(4) 1.003(4) 0.809(3) 0.40(4) Uiso 0.50 1 d PDU I .
C9D C -0.054(3) 0.3875(18) 0.616(2) 0.126(13) Uiso 0.50 1 d PDU . .
C8D C 0.107(2) 0.459(3) 0.627(3) 0.300 Uiso 0.50 1 d PDU . .
O4D O 0.010(4) 0.476(3) 0.524(2) 0.184(15) Uiso 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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
O3 Zn1 O16 117.6(5) 1_545 . ?
O3 Zn1 O10 93.3(3) 1_545 2_566 ?
O16 Zn1 O10 144.9(5) . 2_566 ?
O3 Zn1 O14 134.5(4) 1_545 . ?
O16 Zn1 O14 76.3(5) . . ?
O10 Zn1 O14 69.9(4) 2_566 . ?
O3 Zn1 O12 90.1(3) 1_545 . ?
O16 Zn1 O12 113.3(5) . . ?
O10 Zn1 O12 80.6(2) 2_566 . ?
O14 Zn1 O12 125.8(4) . . ?
O9 Zn2 O4 110.0(3) 2_566 1_545 ?
O9 Zn2 O12 118.3(3) 2_566 . ?
O4 Zn2 O12 111.8(3) 1_545 . ?
O9 Zn2 O15 104.9(4) 2_566 . ?
O4 Zn2 O15 94.3(3) 1_545 . ?
O12 Zn2 O15 114.8(3) . . ?
O2 Zn3 O8 94.3(3) 2_575 . ?
O2 Zn3 O13 110.2(3) 2_575 . ?
O8 Zn3 O13 93.1(3) . . ?
O2 Zn3 O6 138.4(3) 2_575 . ?
O8 Zn3 O6 111.8(2) . . ?
O13 Zn3 O6 100.4(3) . . ?
O2 Zn3 O5 94.0(2) 2_575 . ?
O8 Zn3 O5 171.2(3) . . ?
O13 Zn3 O5 86.6(3) . . ?
O6 Zn3 O5 59.7(2) . . ?
C1 Ir1 C13 95.3(3) . . ?
C1 Ir1 C25 93.7(3) . . ?
C13 Ir1 C25 98.3(3) . . ?
C1 Ir1 N1 80.8(3) . . ?
C13 Ir1 N1 89.9(3) . . ?
C25 Ir1 N1 170.5(3) . . ?
C1 Ir1 N3 89.3(3) . . ?
C13 Ir1 N3 175.2(3) . . ?
C25 Ir1 N3 80.1(3) . . ?
N1 Ir1 N3 92.1(2) . . ?
C1 Ir1 N2 172.3(3) . . ?
C13 Ir1 N2 79.2(3) . . ?
C25 Ir1 N2 92.5(3) . . ?
N1 Ir1 N2 93.7(3) . . ?
N3 Ir1 N2 96.3(2) . . ?
C49 Ir2 C61 95.4(3) . . ?
C49 Ir2 C37 96.4(3) . . ?
C61 Ir2 C37 94.4(3) . . ?
C49 Ir2 N4 92.9(3) . . ?
C61 Ir2 N4 170.3(3) . . ?
C37 Ir2 N4 79.7(3) . . ?
C49 Ir2 N5 79.1(3) . . ?
C61 Ir2 N5 91.7(3) . . ?
C37 Ir2 N5 172.7(3) . . ?
N4 Ir2 N5 94.7(3) . . ?
C49 Ir2 N6 172.4(3) . . ?
C61 Ir2 N6 79.6(3) . . ?
C37 Ir2 N6 89.7(3) . . ?
N4 Ir2 N6 92.6(3) . . ?
N5 Ir2 N6 95.3(3) . . ?
C2 C1 C6 116.2(7) . . ?
C2 C1 Ir1 130.7(6) . . ?
C6 C1 Ir1 113.1(6) . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 C12 119.0(8) . . ?
C2 C3 C12 120.5(8) . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.3(8) . . ?
C5 C6 C7 122.1(8) . . ?
C1 C6 C7 117.5(7) . . ?
C8 C7 N1 120.2(8) . . ?
C8 C7 C6 126.6(8) . . ?
N1 C7 C6 113.1(7) . . ?
C7 C8 C9 119.7(9) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.6(9) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 122.7(9) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O2 C12 O1 121.1(9) . . ?
O2 C12 C3 118.5(8) . . ?
O1 C12 C3 120.4(9) . . ?
C18 C13 C14 116.9(7) . . ?
C18 C13 Ir1 116.1(6) . . ?
C14 C13 Ir1 126.6(6) . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 C24 118.7(8) . . ?
C16 C15 C24 120.8(7) . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.6(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 121.9(8) . . ?
C17 C18 C19 122.1(8) . . ?
C13 C18 C19 115.9(7) . . ?
N2 C19 C20 118.1(8) . . ?
N2 C19 C18 114.7(7) . . ?
C20 C19 C18 127.1(7) . . ?
C21 C20 C19 121.6(8) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.5(9) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N2 C23 C22 122.9(8) . . ?
N2 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
O3 C24 O4 125.8(8) . . ?
O3 C24 C15 119.9(8) . . ?
O4 C24 C15 114.3(8) . . ?
C26 C25 C30 115.7(7) . . ?
C26 C25 Ir1 130.2(6) . . ?
C30 C25 Ir1 114.1(6) . . ?
C27 C26 C25 122.7(7) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 C36 119.3(8) . . ?
C26 C27 C36 120.7(8) . . ?
C27 C28 C29 120.1(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.8(8) . . ?
C29 C30 C31 122.4(7) . . ?
C25 C30 C31 115.8(7) . . ?
N3 C31 C32 119.6(8) . . ?
N3 C31 C30 114.6(6) . . ?
C32 C31 C30 125.7(8) . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.1(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 119.2(9) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 122.9(8) . . ?
N3 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
O5 C36 O6 120.4(8) . . ?
O5 C36 C27 119.6(9) . . ?
O6 C36 C27 119.8(8) . . ?
C38 C37 C42 117.2(7) . . ?
C38 C37 Ir2 128.9(6) . . ?
C42 C37 Ir2 113.7(6) . . ?
C39 C38 C37 121.5(8) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 120.8(8) . . ?
C40 C39 C48 118.7(8) . . ?
C38 C39 C48 120.3(8) . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.3(8) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 120.4(8) . . ?
C41 C42 C43 122.6(8) . . ?
C37 C42 C43 117.0(7) . . ?
N4 C43 C44 120.8(8) . . ?
N4 C43 C42 113.8(7) . . ?
C44 C43 C42 125.3(8) . . ?
C45 C44 C43 120.5(9) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 117.9(9) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 119.6(9) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N4 C47 C46 123.6(9) . . ?
N4 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
O8 C48 O7 123.7(8) . . ?
O8 C48 C39 117.7(8) . . ?
O7 C48 C39 118.6(8) . . ?
C50 C49 C54 115.9(7) . . ?
C50 C49 Ir2 129.1(6) . . ?
C54 C49 Ir2 114.9(6) . . ?
C49 C50 C51 123.7(8) . . ?
C49 C50 H50 118.1 . . ?
C51 C50 H50 118.1 . . ?
C50 C51 C52 118.4(8) . . ?
C50 C51 C60 123.0(8) . . ?
C52 C51 C60 118.6(8) . . ?
C53 C52 C51 119.2(9) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 C52 122.0(8) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C49 120.6(8) . . ?
C53 C54 C55 123.1(8) . . ?
C49 C54 C55 116.2(7) . . ?
N5 C55 C56 118.9(8) . . ?
N5 C55 C54 114.3(7) . . ?
C56 C55 C54 126.7(8) . . ?
C57 C56 C55 121.2(9) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.2(8) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 119.0(9) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
N5 C59 C58 121.2(8) . . ?
N5 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
O10 C60 O9 122.7(9) . . ?
O10 C60 C51 121.6(8) . . ?
O9 C60 C51 115.7(8) . . ?
C62 C61 C66 116.7(7) . . ?
C62 C61 Ir2 128.2(6) . . ?
C66 C61 Ir2 115.1(6) . . ?
C61 C62 C63 122.3(8) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 118.8(8) . . ?
C64 C63 C72 120.9(8) . . ?
C62 C63 C72 120.1(8) . . ?
C63 C64 C65 119.7(8) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.9(8) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C61 121.7(8) . . ?
C65 C66 C67 121.9(8) . . ?
C61 C66 C67 116.4(7) . . ?
N6 C67 C68 119.0(8) . . ?
N6 C67 C66 115.2(7) . . ?
C68 C67 C66 125.7(8) . . ?
C69 C68 C67 121.3(9) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 118.2(9) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C69 C70 C71 120.0(9) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
N6 C71 C70 122.2(9) . . ?
N6 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
O11 C72 O12 120.9(9) . . ?
O11 C72 C63 121.6(8) . . ?
O12 C72 C63 117.4(8) . . ?
C11 N1 C7 118.0(7) . . ?
C11 N1 Ir1 127.7(6) . . ?
C7 N1 Ir1 114.2(5) . . ?
C23 N2 C19 119.5(7) . . ?
C23 N2 Ir1 126.5(6) . . ?
C19 N2 Ir1 114.0(5) . . ?
C35 N3 C31 119.0(6) . . ?
C35 N3 Ir1 125.7(6) . . ?
C31 N3 Ir1 115.3(5) . . ?
C47 N4 C43 117.6(7) . . ?
C47 N4 Ir2 127.2(6) . . ?
C43 N4 Ir2 115.1(5) . . ?
C59 N5 C55 120.1(7) . . ?
C59 N5 Ir2 124.9(6) . . ?
C55 N5 Ir2 115.0(5) . . ?
C71 N6 C67 119.3(7) . . ?
C71 N6 Ir2 127.0(6) . . ?
C67 N6 Ir2 113.6(6) . . ?
C12 O2 Zn3 104.8(6) . 2_575 ?
C24 O3 Zn1 142.3(6) . 1_565 ?
C24 O4 Zn2 118.1(6) . 1_565 ?
C36 O5 Zn3 83.6(6) . . ?
C36 O6 Zn3 96.0(5) . . ?
C48 O8 Zn3 122.8(6) . . ?
C60 O9 Zn2 117.4(6) . 2_566 ?
C60 O10 Zn1 143.5(7) . 2_566 ?
C72 O12 Zn2 108.1(6) . . ?
C72 O12 Zn1 119.8(6) . . ?
Zn2 O12 Zn1 95.8(2) . . ?
C1D O15 Zn2 138.1(16) . . ?
C4D O2D C4D 180.0(9) . 2_777 ?
O2D C4D N3D 129.2(19) . . ?
O4D C7D O4D 66(6) . 2_566 ?
O4D C7D N4D 70(4) . . ?
O4D C7D N4D 128(3) 2_566 . ?
O4D C7D C7D 44(4) . 2_566 ?
O4D C7D C7D 22(2) 2_566 2_566 ?
N4D C7D C7D 109(3) . 2_566 ?
O4D N4D C8D 87(3) . . ?
O4D N4D C9D 133(3) . . ?
C8D N4D C9D 122(2) . . ?
O4D N4D C7D 27(3) . . ?
C8D N4D C7D 114(2) . . ?
C9D N4D C7D 113(2) . . ?
C1D N1D C3D 125(3) . . ?
C1D N1D C2D 114(2) . . ?
C3D N1D C2D 107(3) . . ?
O15 C1D N1D 129(3) . . ?
C1B N2B C3B 118.2(18) . . ?
C1B N2B C2B 108.6(19) . . ?
C3B N2B C2B 125(2) . . ?
C4D N3D C5D 116(3) . . ?
C4D N3D C6D 103.3(19) . . ?
C5D N3D C6D 111.4(19) . . ?
N4D C8D O4D 46.3(19) . . ?
C7D O4D O4D 81(6) . 2_566 ?
C7D O4D C7D 114(6) . 2_566 ?
O4D O4D C7D 32(3) 2_566 2_566 ?
C7D O4D N4D 83(5) . . ?
O4D O4D N4D 147(6) 2_566 . ?
C7D O4D N4D 148(4) 2_566 . ?
C7D O4D C8D 130(5) . . ?
O4D O4D C8D 138(7) 2_566 . ?
C7D O4D C8D 111(4) 2_566 . ?
N4D O4D C8D 46.4(16) . . ?
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 2.254(7) 1_545 ?
Zn1 O16 2.309(18) . ?
Zn1 O10 2.357(7) 2_566 ?
Zn1 O14 2.390(12) . ?
Zn1 O12 2.396(7) . ?
Zn2 O9 1.935(6) 2_566 ?
Zn2 O4 1.949(6) 1_545 ?
Zn2 O12 1.979(6) . ?
Zn2 O15 2.009(7) . ?
Zn3 O2 1.991(7) 2_575 ?
Zn3 O8 2.025(5) . ?
Zn3 O13 2.039(7) . ?
Zn3 O6 2.039(6) . ?
Zn3 O5 2.316(7) . ?
Ir1 C1 2.015(8) . ?
Ir1 C13 2.020(7) . ?
Ir1 C25 2.021(8) . ?
Ir1 N1 2.111(7) . ?
Ir1 N3 2.114(6) . ?
Ir1 N2 2.126(7) . ?
Ir2 C49 2.019(8) . ?
Ir2 C61 2.031(7) . ?
Ir2 C37 2.033(7) . ?
Ir2 N4 2.106(7) . ?
Ir2 N5 2.136(6) . ?
Ir2 N6 2.138(6) . ?
C1 C2 1.400(11) . ?
C1 C6 1.419(11) . ?
C2 C3 1.385(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.351(12) . ?
C3 C12 1.494(12) . ?
C4 C5 1.375(13) . ?
C4 H4 0.9400 . ?
C5 C6 1.401(12) . ?
C5 H5 0.9400 . ?
C6 C7 1.476(11) . ?
C7 C8 1.367(12) . ?
C7 N1 1.379(10) . ?
C8 C9 1.397(13) . ?
C8 H8 0.9400 . ?
C9 C10 1.322(13) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(12) . ?
C10 H10 0.9400 . ?
C11 N1 1.337(11) . ?
C11 H11 0.9400 . ?
C12 O2 1.271(11) . ?
C12 O1 1.273(11) . ?
C13 C18 1.391(11) . ?
C13 C14 1.418(11) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9400 . ?
C15 C16 1.396(12) . ?
C15 C24 1.521(11) . ?
C16 C17 1.372(12) . ?
C16 H16 0.9400 . ?
C17 C18 1.388(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.461(11) . ?
C19 N2 1.372(9) . ?
C19 C20 1.415(12) . ?
C20 C21 1.354(13) . ?
C20 H20 0.9400 . ?
C21 C22 1.379(12) . ?
C21 H21 0.9400 . ?
C22 C23 1.367(12) . ?
C22 H22 0.9400 . ?
C23 N2 1.336(10) . ?
C23 H23 0.9400 . ?
C24 O3 1.196(11) . ?
C24 O4 1.286(10) . ?
C25 C26 1.388(11) . ?
C25 C30 1.442(10) . ?
C26 C27 1.385(12) . ?
C26 H26 0.9400 . ?
C27 C28 1.370(12) . ?
C27 C36 1.500(11) . ?
C28 C29 1.400(12) . ?
C28 H28 0.9400 . ?
C29 C30 1.365(12) . ?
C29 H29 0.9400 . ?
C30 C31 1.470(11) . ?
C31 N3 1.350(10) . ?
C31 C32 1.405(11) . ?
C32 C33 1.378(12) . ?
C32 H32 0.9400 . ?
C33 C34 1.348(13) . ?
C33 H33 0.9400 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9400 . ?
C35 N3 1.335(10) . ?
C35 H35 0.9400 . ?
C36 O5 1.253(11) . ?
C36 O6 1.262(11) . ?
C37 C38 1.399(11) . ?
C37 C42 1.407(11) . ?
C38 C39 1.396(11) . ?
C38 H38 0.9400 . ?
C39 C40 1.385(12) . ?
C39 C48 1.512(11) . ?
C40 C41 1.377(12) . ?
C40 H40 0.9400 . ?
C41 C42 1.405(11) . ?
C41 H41 0.9400 . ?
C42 C43 1.469(11) . ?
C43 N4 1.357(11) . ?
C43 C44 1.401(13) . ?
C44 C45 1.339(13) . ?
C44 H44 0.9400 . ?
C45 C46 1.405(14) . ?
C45 H45 0.9400 . ?
C46 C47 1.340(13) . ?
C46 H46 0.9400 . ?
C47 N4 1.336(10) . ?
C47 H47 0.9400 . ?
C48 O8 1.261(10) . ?
C48 O7 1.272(11) . ?
C49 C50 1.379(11) . ?
C49 C54 1.436(11) . ?
C50 C51 1.391(11) . ?
C50 H50 0.9400 . ?
C51 C52 1.403(12) . ?
C51 C60 1.487(12) . ?
C52 C53 1.375(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.364(12) . ?
C53 H53 0.9400 . ?
C54 C55 1.451(12) . ?
C55 N5 1.360(10) . ?
C55 C56 1.401(11) . ?
C56 C57 1.364(13) . ?
C56 H56 0.9400 . ?
C57 C58 1.369(13) . ?
C57 H57 0.9400 . ?
C58 C59 1.402(12) . ?
C58 H58 0.9400 . ?
C59 N5 1.349(11) . ?
C59 H59 0.9400 . ?
C60 O10 1.224(11) . ?
C60 O9 1.286(10) . ?
C61 C62 1.377(11) . ?
C61 C66 1.409(11) . ?
C62 C63 1.418(11) . ?
C62 H62 0.9400 . ?
C63 C64 1.379(12) . ?
C63 C72 1.487(12) . ?
C64 C65 1.381(13) . ?
C64 H64 0.9400 . ?
C65 C66 1.370(12) . ?
C65 H65 0.9400 . ?
C66 C67 1.460(12) . ?
C67 N6 1.372(11) . ?
C67 C68 1.399(11) . ?
C68 C69 1.366(13) . ?
C68 H68 0.9400 . ?
C69 C70 1.367(13) . ?
C69 H69 0.9400 . ?
C70 C71 1.383(12) . ?
C70 H70 0.9400 . ?
C71 N6 1.331(11) . ?
C71 H71 0.9400 . ?
C72 O11 1.249(11) . ?
C72 O12 1.286(10) . ?
O2 Zn3 1.991(6) 2_575 ?
O3 Zn1 2.254(7) 1_565 ?
O4 Zn2 1.949(6) 1_565 ?
O9 Zn2 1.935(6) 2_566 ?
O10 Zn1 2.357(7) 2_566 ?
O15 C1D 1.161(18) . ?
O2D C4D 1.267(16) . ?
O2D C4D 1.267(16) 2_777 ?
C4D N3D 1.368(17) . ?
C7D O4D 0.67(6) . ?
C7D O4D 1.25(3) 2_566 ?
C7D N4D 1.460(18) . ?
C7D C7D 1.64(7) 2_566 ?
N4D O4D 1.38(4) . ?
N4D C8D 1.380(18) . ?
N4D C9D 1.442(18) . ?
N1D C1D 1.28(4) . ?
N1D C3D 1.51(4) . ?
N1D C2D 1.70(5) . ?
N2B C1B 1.451(17) . ?
N2B C3B 1.474(17) . ?
N2B C2B 1.561(18) . ?
N3D C5D 1.449(19) . ?
N3D C6D 1.499(19) . ?
C8D O4D 1.90(5) . ?
O4D O4D 1.16(7) 2_566 ?
O4D C7D 1.25(3) 2_566 ?
