# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wangnansos@sohu.com
_publ_contact_author_name        'Song Ti'
_publ_author_name                'Song Ti'
# Attachment 'c090530n.cif'

data_c090530n
_database_code_depnum_ccdc_archive 'CCDC 776914'
#TrackingRef 'c090530n.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20.50 N7 O7.25 Zn'
_chemical_formula_weight         516.30

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.264(2)
_cell_length_b                   15.8241(16)
_cell_length_c                   16.1914(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.573(3)
_cell_angle_gamma                90.00
_cell_volume                     4758.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3782
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2123
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12807
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4321
_reflns_number_gt                2638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+4.7740P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4321
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.50781(4) 0.0000 0.75523(5) 0.0213(2) Uani 1 2 d S . .
Zn2 Zn 0.5000 0.0000 1.0000 0.0259(3) Uani 1 4 d S . .
Zn3 Zn 0.5000 0.0000 0.5000 0.0271(3) Uani 1 4 d S . .
C1 C 0.5813(3) -0.1616(3) 0.5969(3) 0.0305(13) Uani 1 1 d . . .
H1 H 0.5880 -0.1763 0.5451 0.037 Uiso 1 1 calc R . .
C2 C 0.5872(3) -0.1599(3) 0.7313(3) 0.0267(12) Uani 1 1 d . . .
H2 H 0.5984 -0.1734 0.7913 0.032 Uiso 1 1 calc R . .
C3 C 0.6553(3) -0.2796(3) 0.6972(3) 0.0283(12) Uani 1 1 d . . .
C4 C 0.6776(4) -0.3102(5) 0.6341(4) 0.063(2) Uani 1 1 d . . .
H4 H 0.6641 -0.2843 0.5781 0.076 Uiso 1 1 calc R . .
C5 C 0.7214(4) -0.3814(4) 0.6561(4) 0.0570(19) Uani 1 1 d . . .
H5 H 0.7367 -0.4030 0.6133 0.068 Uiso 1 1 calc R . .
C6 C 0.7433(3) -0.4217(3) 0.7388(4) 0.0311(13) Uani 1 1 d . . .
C7 C 0.7213(4) -0.3870(5) 0.7998(4) 0.063(2) Uani 1 1 d . . .
H7 H 0.7358 -0.4113 0.8566 0.075 Uiso 1 1 calc R . .
C8 C 0.6772(4) -0.3155(4) 0.7794(4) 0.065(2) Uani 1 1 d . . .
H8 H 0.6631 -0.2925 0.8226 0.077 Uiso 1 1 calc R . .
C9 C 0.7908(4) -0.5000 0.7608(6) 0.037(2) Uani 1 2 d S . .
H9A H 0.8199 -0.5000 0.7256 0.044 Uiso 1 2 calc SR . .
H9B H 0.8228 -0.5000 0.8241 0.044 Uiso 1 2 calc SR . .
C10 C 0.4260(3) 0.1645(3) 0.7685(3) 0.0270(12) Uani 1 1 d . . .
H10 H 0.4201 0.1808 0.7108 0.032 Uiso 1 1 calc R . .
C11 C 0.4196(3) 0.1619(4) 0.8978(3) 0.0321(13) Uani 1 1 d . . .
H11 H 0.4083 0.1761 0.9464 0.039 Uiso 1 1 calc R . .
C12 C 0.3522(3) 0.2789(3) 0.7953(3) 0.0321(13) Uani 1 1 d . . .
C13 C 0.3298(3) 0.3125(4) 0.7096(4) 0.0546(18) Uani 1 1 d . . .
H13 H 0.3443 0.2885 0.6672 0.065 Uiso 1 1 calc R . .
C14 C 0.2850(3) 0.3825(4) 0.6883(4) 0.0487(17) Uani 1 1 d . . .
H14 H 0.2693 0.4044 0.6303 0.058 Uiso 1 1 calc R . .
C15 C 0.2633(3) 0.4202(3) 0.7472(4) 0.0315(13) Uani 1 1 d . . .
C16 C 0.2844(4) 0.3870(4) 0.8313(4) 0.0556(18) Uani 1 1 d . . .
H16 H 0.2682 0.4108 0.8723 0.067 Uiso 1 1 calc R . .
C17 C 0.3309(4) 0.3165(4) 0.8566(4) 0.0569(19) Uani 1 1 d . . .
H17 H 0.3471 0.2955 0.9150 0.068 Uiso 1 1 calc R . .
C18 C 0.2166(4) 0.5000 0.7238(5) 0.0327(18) Uani 1 2 d S . .
H18A H 0.1859 0.5000 0.6599 0.039 Uiso 1 2 calc SR . .
H18B H 0.1858 0.5000 0.7569 0.039 Uiso 1 2 calc SR . .
C19 C 0.6316(4) 0.0000 0.9420(5) 0.039(2) Uani 1 2 d S . .
H19 H 0.6817 0.0000 0.9688 0.047 Uiso 1 2 calc SR . .
C20 C 0.3745(4) 0.0000 0.5637(5) 0.038(2) Uani 1 2 d S . .
H20 H 0.3245 0.0000 0.5409 0.046 Uiso 1 2 calc SR . .
N1 N 0.5432(2) -0.0979(3) 0.6028(2) 0.0261(10) Uani 1 1 d . . .
N2 N 0.5475(2) -0.0961(3) 0.6896(2) 0.0262(10) Uani 1 1 d . . .
N3 N 0.6104(2) -0.2042(3) 0.6765(3) 0.0265(10) Uani 1 1 d . . .
N4 N 0.4635(2) 0.0975(3) 0.8117(2) 0.0249(10) Uani 1 1 d . . .
N5 N 0.4592(2) 0.0966(3) 0.8967(2) 0.0271(10) Uani 1 1 d . . .
N6 N 0.3973(2) 0.2061(3) 0.8201(3) 0.0289(10) Uani 1 1 d . . .
O1 O 0.4043(3) 0.0000 0.6472(3) 0.0364(14) Uani 1 2 d S . .
O2 O 0.3994(3) 0.0000 0.5062(3) 0.0387(14) Uani 1 2 d S . .
O3 O 0.6015(3) 0.0000 0.9964(3) 0.0356(13) Uani 1 2 d S . .
O4 O 0.6059(2) 0.0000 0.8594(3) 0.0306(12) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0251(5) 0.0195(4) 0.0207(4) 0.000 0.0107(3) 0.000
Zn2 0.0377(7) 0.0205(7) 0.0181(6) 0.000 0.0097(5) 0.000
Zn3 0.0380(7) 0.0218(7) 0.0192(6) 0.000 0.0089(5) 0.000
C1 0.048(3) 0.029(3) 0.022(2) 0.002(2) 0.022(2) 0.009(3)
C2 0.039(3) 0.021(3) 0.021(2) 0.007(2) 0.013(2) 0.004(2)
C3 0.034(3) 0.016(3) 0.036(3) 0.002(2) 0.015(2) 0.009(2)
C4 0.093(6) 0.058(5) 0.043(3) 0.015(4) 0.031(4) 0.039(4)
C5 0.078(5) 0.045(4) 0.056(4) 0.012(4) 0.036(3) 0.033(4)
C6 0.027(3) 0.023(3) 0.050(3) -0.001(3) 0.021(2) -0.003(2)
C7 0.085(5) 0.051(5) 0.058(4) 0.023(4) 0.034(4) 0.036(4)
C8 0.114(6) 0.048(5) 0.052(4) 0.028(4) 0.056(4) 0.050(4)
C9 0.028(4) 0.016(4) 0.060(5) 0.000 0.012(4) 0.000
C10 0.036(3) 0.024(3) 0.024(3) 0.002(2) 0.015(2) 0.009(2)
C11 0.038(3) 0.032(4) 0.036(3) 0.005(3) 0.024(2) 0.010(2)
C12 0.029(3) 0.023(3) 0.045(3) 0.003(3) 0.016(2) 0.004(2)
C13 0.063(4) 0.060(5) 0.052(4) 0.016(4) 0.035(3) 0.031(4)
C14 0.063(4) 0.040(4) 0.047(3) 0.010(3) 0.025(3) 0.031(3)
C15 0.028(3) 0.014(3) 0.049(3) -0.004(3) 0.011(2) -0.002(2)
C16 0.072(5) 0.047(4) 0.065(4) -0.001(4) 0.044(4) 0.029(4)
C17 0.096(6) 0.039(4) 0.049(4) 0.012(3) 0.043(4) 0.035(4)
C18 0.024(4) 0.021(4) 0.057(5) 0.000 0.020(3) 0.000
C19 0.024(4) 0.056(6) 0.034(4) 0.000 0.007(3) 0.000
C20 0.024(4) 0.065(6) 0.025(4) 0.000 0.009(3) 0.000
N1 0.037(3) 0.023(3) 0.018(2) -0.0001(19) 0.0119(17) 0.0029(19)
N2 0.033(2) 0.023(3) 0.027(2) 0.002(2) 0.0161(18) 0.0068(19)
N3 0.037(3) 0.020(2) 0.027(2) 0.002(2) 0.0163(18) 0.0032(19)
N4 0.037(3) 0.021(2) 0.020(2) 0.0016(19) 0.0159(17) -0.0014(19)
N5 0.035(3) 0.026(3) 0.022(2) 0.002(2) 0.0136(18) 0.002(2)
N6 0.032(2) 0.027(3) 0.029(2) 0.011(2) 0.0132(18) 0.0056(19)
O1 0.026(3) 0.058(4) 0.023(3) 0.000 0.007(2) 0.000
O2 0.033(3) 0.053(4) 0.031(3) 0.000 0.014(2) 0.000
O3 0.031(3) 0.051(4) 0.028(3) 0.000 0.015(2) 0.000
O4 0.028(3) 0.042(3) 0.022(3) 0.000 0.010(2) 0.000

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.029(5) . ?
Zn1 O1 2.127(5) . ?
Zn1 N4 2.163(4) . ?
Zn1 N4 2.163(4) 6 ?
Zn1 N2 2.184(4) 6 ?
Zn1 N2 2.184(4) . ?
Zn2 O3 2.081(5) 5_657 ?
Zn2 O3 2.081(5) . ?
Zn2 N5 2.172(4) 2_657 ?
Zn2 N5 2.172(4) 6 ?
Zn2 N5 2.172(4) 5_657 ?
Zn2 N5 2.172(4) . ?
Zn3 O2 2.081(5) 5_656 ?
Zn3 O2 2.081(5) . ?
Zn3 N1 2.184(4) 6 ?
Zn3 N1 2.184(4) 2_656 ?
Zn3 N1 2.184(4) . ?
Zn3 N1 2.184(4) 5_656 ?
C1 N1 1.298(6) . ?
C1 N3 1.363(6) . ?
C1 H1 0.9300 . ?
C2 N2 1.300(6) . ?
C2 N3 1.353(6) . ?
C2 H2 0.9300 . ?
C3 C8 1.349(7) . ?
C3 C4 1.361(7) . ?
C3 N3 1.456(6) . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.352(8) . ?
C6 C9 1.521(7) . ?
C7 C8 1.397(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C6 1.521(7) 6_545 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N4 1.328(6) . ?
C10 N6 1.363(6) . ?
C10 H10 0.9300 . ?
C11 N5 1.312(6) . ?
C11 N6 1.349(6) . ?
C11 H11 0.9300 . ?
C12 C17 1.366(7) . ?
C12 C13 1.381(7) . ?
C12 N6 1.425(6) . ?
C13 C14 1.385(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.340(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(8) . ?
C15 C18 1.532(6) . ?
C16 C17 1.412(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C15 1.532(6) 6_565 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.226(8) . ?
C19 O3 1.256(9) . ?
C19 H19 0.9300 . ?
C20 O2 1.223(8) . ?
C20 O1 1.240(8) . ?
C20 H20 0.9300 . ?
N1 N2 1.372(5) . ?
N4 N5 1.413(5) . ?

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
O4 Zn1 O1 180 . . ?
O4 Zn1 N4 94.77(14) . . ?
O1 Zn1 N4 84.72(14) . . ?
O4 Zn1 N4 94.77(14) . 6 ?
O1 Zn1 N4 84.72(14) . 6 ?
N4 Zn1 N4 91.0(2) . 6 ?
O4 Zn1 N2 88.60(14) . 6 ?
O1 Zn1 N2 91.92(14) . 6 ?
N4 Zn1 N2 90.27(15) . 6 ?
N4 Zn1 N2 176.28(14) 6 6 ?
O4 Zn1 N2 88.60(14) . . ?
O1 Zn1 N2 91.92(14) . . ?
N4 Zn1 N2 176.28(14) . . ?
N4 Zn1 N2 90.27(15) 6 . ?
N2 Zn1 N2 88.2(2) 6 . ?
O3 Zn2 O3 180 5_657 . ?
O3 Zn2 N5 93.12(14) 5_657 2_657 ?
O3 Zn2 N5 86.88(14) . 2_657 ?
O3 Zn2 N5 86.88(14) 5_657 6 ?
O3 Zn2 N5 93.12(14) . 6 ?
N5 Zn2 N5 180 2_657 6 ?
O3 Zn2 N5 93.12(14) 5_657 5_657 ?
O3 Zn2 N5 86.88(14) . 5_657 ?
N5 Zn2 N5 89.5(2) 2_657 5_657 ?
N5 Zn2 N5 90.5(2) 6 5_657 ?
O3 Zn2 N5 86.88(14) 5_657 . ?
O3 Zn2 N5 93.12(14) . . ?
N5 Zn2 N5 90.5(2) 2_657 . ?
N5 Zn2 N5 89.5(2) 6 . ?
N5 Zn2 N5 180 5_657 . ?
O2 Zn3 O2 180 5_656 . ?
O2 Zn3 N1 86.30(14) 5_656 6 ?
O2 Zn3 N1 93.70(14) . 6 ?
O2 Zn3 N1 93.70(14) 5_656 2_656 ?
O2 Zn3 N1 86.30(14) . 2_656 ?
N1 Zn3 N1 180 6 2_656 ?
O2 Zn3 N1 86.30(14) 5_656 . ?
O2 Zn3 N1 93.70(14) . . ?
N1 Zn3 N1 90.3(2) 6 . ?
N1 Zn3 N1 89.7(2) 2_656 . ?
O2 Zn3 N1 93.70(14) 5_656 5_656 ?
O2 Zn3 N1 86.30(14) . 5_656 ?
N1 Zn3 N1 89.7(2) 6 5_656 ?
N1 Zn3 N1 90.3(2) 2_656 5_656 ?
N1 Zn3 N1 180 . 5_656 ?
N1 C1 N3 111.0(4) . . ?
N1 C1 H1 124.5 . . ?
N3 C1 H1 124.5 . . ?
N2 C2 N3 111.5(4) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
C8 C3 C4 120.9(5) . . ?
C8 C3 N3 120.0(5) . . ?
C4 C3 N3 118.9(5) . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 116.5(5) . . ?
C7 C6 C9 121.6(6) . . ?
C5 C6 C9 121.9(6) . . ?
C6 C7 C8 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 120.1(6) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C9 C6 109.1(6) 6_545 . ?
C6 C9 H9A 109.9 6_545 . ?
C6 C9 H9A 109.9 . . ?
C6 C9 H9B 109.9 6_545 . ?
C6 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 N6 111.0(4) . . ?
N4 C10 H10 124.5 . . ?
N6 C10 H10 124.5 . . ?
N5 C11 N6 112.0(4) . . ?
N5 C11 H11 124.0 . . ?
N6 C11 H11 124.0 . . ?
C17 C12 C13 119.3(5) . . ?
C17 C12 N6 120.0(5) . . ?
C13 C12 N6 120.7(5) . . ?
C12 C13 C14 118.5(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 123.2(6) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 C18 122.5(6) . . ?
C16 C15 C18 118.9(6) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.1(6) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C18 C15 111.0(6) 6_565 . ?
C15 C18 H18A 109.4 6_565 . ?
C15 C18 H18A 109.4 . . ?
C15 C18 H18B 109.4 6_565 . ?
C15 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 O3 130.7(7) . . ?
O4 C19 H19 114.7 . . ?
O3 C19 H19 114.7 . . ?
O2 C20 O1 131.3(7) . . ?
O2 C20 H20 114.3 . . ?
O1 C20 H20 114.3 . . ?
C1 N1 N2 107.2(4) . . ?
C1 N1 Zn3 124.3(3) . . ?
N2 N1 Zn3 127.4(3) . . ?
C2 N2 N1 106.8(4) . . ?
C2 N2 Zn1 124.0(3) . . ?
N1 N2 Zn1 128.9(3) . . ?
C2 N3 C1 103.5(4) . . ?
C2 N3 C3 128.5(4) . . ?
C1 N3 C3 128.0(4) . . ?
C10 N4 N5 105.9(4) . . ?
C10 N4 Zn1 126.4(3) . . ?
N5 N4 Zn1 127.0(3) . . ?
C11 N5 N4 106.4(4) . . ?
C11 N5 Zn2 126.2(3) . . ?
N4 N5 Zn2 127.2(3) . . ?
C11 N6 C10 104.8(4) . . ?
C11 N6 C12 128.4(5) . . ?
C10 N6 C12 126.9(4) . . ?
C20 O1 Zn1 141.8(5) . . ?
C20 O2 Zn3 138.3(5) . . ?
C19 O3 Zn2 141.5(5) . . ?
C19 O4 Zn1 139.0(5) . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.007 -0.043 0.003 1610.5 118.6
2 0.750 0.250 0.500 36.9 2.8
3 0.250 0.250 0.500 36.8 2.9
4 0.250 0.750 0.500 36.9 2.8
5 0.750 0.750 0.500 36.8 2.9
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.084
# Attachment 'p090702c .cif'

data_p090702c
_database_code_depnum_ccdc_archive 'CCDC 776915'
#TrackingRef 'p090702c .cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H68 Co3 N24 O31'
_chemical_formula_weight         1690.08

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.7755(7)
_cell_length_b                   31.7755(7)
_cell_length_c                   16.0824(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16238.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5166
_cell_measurement_theta_min      2.6289
_cell_measurement_theta_max      28.9394

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6968
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            14688
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7107
_reflns_number_gt                4106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7107
_refine_ls_number_parameters     538
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O16 O 0.1267(4) 0.4379(4) 0.9312(8) 0.077(4) Uani 0.50 1 d PU . .
Co1 Co 0.2500 0.7500 0.2500 0.0218(3) Uani 1 2 d S . .
Co2 Co 0.29327(3) 0.63915(2) 0.28867(5) 0.0271(3) Uani 1 1 d . . .
C1 C 0.20162(19) 0.6254(2) 0.2313(4) 0.0328(14) Uani 1 1 d U . .
H1 H 0.2038 0.5964 0.2372 0.039 Uiso 1 1 calc R . .
C2 C 0.17688(19) 0.68686(18) 0.2060(4) 0.0268(13) Uani 1 1 d U . .
H2 H 0.1589 0.7086 0.1910 0.032 Uiso 1 1 calc R . .
C3 C 0.1274(2) 0.62745(19) 0.1768(4) 0.0307(14) Uani 1 1 d U . .
C4 C 0.1042(2) 0.6468(2) 0.1174(4) 0.0386(16) Uani 1 1 d U . .
H4 H 0.1136 0.6718 0.0936 0.046 Uiso 1 1 calc R . .
C5 C 0.1146(2) 0.5900(2) 0.2116(4) 0.0355(15) Uani 1 1 d U . .
H5 H 0.1308 0.5767 0.2519 0.043 Uiso 1 1 calc R . .
C6 C 0.0664(2) 0.6294(2) 0.0922(4) 0.0411(16) Uani 1 1 d U . .
H6 H 0.0502 0.6432 0.0523 0.049 Uiso 1 1 calc R . .
C7 C 0.0769(2) 0.5726(2) 0.1852(4) 0.0377(15) Uani 1 1 d U . .
H7 H 0.0680 0.5473 0.2083 0.045 Uiso 1 1 calc R . .
C8 C 0.0523(2) 0.5916(2) 0.1259(4) 0.0371(15) Uani 1 1 d U . .
C9 C 0.0115(2) 0.5722(2) 0.0944(4) 0.0443(17) Uani 1 1 d U . .
H9A H 0.0055 0.5469 0.1260 0.053 Uiso 1 1 calc R . .
H9B H -0.0114 0.5919 0.1037 0.053 Uiso 1 1 calc R . .
C10 C 0.0135(2) 0.5614(2) 0.0034(4) 0.0372(15) Uani 1 1 d U . .
C11 C -0.0139(2) 0.5790(3) -0.0522(5) 0.0501(18) Uani 1 1 d U . .
H11 H -0.0355 0.5961 -0.0329 0.060 Uiso 1 1 calc R . .
C12 C 0.0443(2) 0.5352(2) -0.0255(4) 0.0400(16) Uani 1 1 d U . .
H12 H 0.0625 0.5226 0.0123 0.048 Uiso 1 1 calc R . .
C13 C -0.0099(2) 0.5718(2) -0.1369(4) 0.0459(17) Uani 1 1 d U . .
H13 H -0.0284 0.5841 -0.1745 0.055 Uiso 1 1 calc R . .
C14 C 0.0492(2) 0.5269(2) -0.1084(4) 0.0382(15) Uani 1 1 d U . .
H14 H 0.0702 0.5089 -0.1270 0.046 Uiso 1 1 calc R . .
C15 C 0.06663(19) 0.54590(19) -0.2916(4) 0.0291(13) Uani 1 1 d U . .
H15 H 0.0912 0.5552 -0.2659 0.035 Uiso 1 1 calc R . .
C16 C 0.00302(19) 0.52599(18) -0.3119(4) 0.0261(13) Uani 1 1 d U . .
H16 H -0.0251 0.5190 -0.3032 0.031 Uiso 1 1 calc R . .
C17 C 0.0218(2) 0.5463(2) -0.1641(4) 0.0322(14) Uani 1 1 d U . .
C18 C 0.35185(19) 0.67842(18) 0.1604(4) 0.0254(13) Uani 1 1 d U . .
H18 H 0.3678 0.6539 0.1576 0.031 Uiso 1 1 calc R . .
C19 C 0.32939(18) 0.74140(19) 0.1401(4) 0.0260(13) Uani 1 1 d U . .
H19 H 0.3268 0.7689 0.1210 0.031 Uiso 1 1 calc R . .
C20 C 0.39535(17) 0.72314(18) 0.0645(4) 0.0238(12) Uani 1 1 d U . .
C21 C 0.39379(19) 0.75770(19) 0.0125(4) 0.0270(13) Uani 1 1 d U . .
H21 H 0.3703 0.7751 0.0118 0.032 Uiso 1 1 calc R . .
C22 C 0.43038(19) 0.69698(19) 0.0652(4) 0.0321(14) Uani 1 1 d U . .
H22 H 0.4317 0.6739 0.1008 0.039 Uiso 1 1 calc R . .
C23 C 0.42761(18) 0.76585(19) -0.0382(4) 0.0273(13) Uani 1 1 d U . .
H23 H 0.4271 0.7895 -0.0722 0.033 Uiso 1 1 calc R . .
C24 C 0.4632(2) 0.7059(2) 0.0120(4) 0.0329(14) Uani 1 1 d U . .
H24 H 0.4866 0.6883 0.0115 0.039 Uiso 1 1 calc R . .
C25 C 0.46232(18) 0.73983(19) -0.0400(4) 0.0281(13) Uani 1 1 d U . .
C26 C 0.5000 0.7500 -0.0947(6) 0.031(2) Uani 1 2 d SU . .
H26A H 0.5064 0.7261 -0.1300 0.038 Uiso 0.50 1 calc PR . .
H26B H 0.4936 0.7739 -0.1300 0.038 Uiso 0.50 1 calc PR . .
N1 N 0.16683(15) 0.64576(15) 0.2024(3) 0.0281(11) Uani 1 1 d U . .
N2 N 0.23125(15) 0.65199(15) 0.2496(3) 0.0273(11) Uani 1 1 d U . .
N3 N 0.21516(15) 0.69223(15) 0.2333(3) 0.0269(11) Uani 1 1 d U . .
N4 N 0.02943(15) 0.54001(15) -0.2528(3) 0.0269(11) Uani 1 1 d U . .
N5 N 0.02229(14) 0.52356(14) -0.3826(3) 0.0238(11) Uani 1 1 d U . .
N6 N 0.06318(15) 0.53682(15) -0.3691(3) 0.0259(11) Uani 1 1 d U . .
N7 N 0.36098(14) 0.71506(14) 0.1191(3) 0.0234(11) Uani 1 1 d U . .
N8 N 0.30291(15) 0.72325(14) 0.1908(3) 0.0237(11) Uani 1 1 d U . .
N9 N 0.31778(15) 0.68282(14) 0.2039(3) 0.0241(11) Uani 1 1 d U . .
N10 N 0.09683(18) 0.43745(17) 0.6996(4) 0.0404(14) Uani 1 1 d U . .
N11 N 0.11255(18) 0.27673(18) 0.8968(4) 0.0426(14) Uani 1 1 d U . .
O1 O 0.35636(13) 0.62620(13) 0.3254(3) 0.0356(11) Uani 1 1 d . . .
O2 O 0.27343(15) 0.59442(15) 0.3747(3) 0.0520(14) Uani 1 1 d . . .
O3 O 0.29798(15) 0.59125(14) 0.1993(3) 0.0430(12) Uani 1 1 d . . .
O4 O 0.13175(15) 0.45564(15) 0.7162(4) 0.0575(15) Uani 1 1 d U . .
O5 O 0.09548(14) 0.40869(15) 0.6477(3) 0.0408(11) Uani 1 1 d U . .
O6 O 0.06453(16) 0.44924(16) 0.7364(4) 0.0532(14) Uani 1 1 d U . .
O7 O 0.12259(16) 0.27228(17) 0.8251(3) 0.0544(14) Uani 1 1 d U . .
O8 O 0.10180(16) 0.31290(15) 0.9230(3) 0.0516(13) Uani 1 1 d U . .
O9 O 0.1125(2) 0.24664(18) 0.9450(4) 0.080(2) Uani 1 1 d U . .
O13 O 0.0998(4) 0.3336(4) 0.0964(7) 0.076(4) Uani 0.50 1 d PU . .
O14 O 0.1476(5) 0.4014(5) 0.1034(10) 0.113(5) Uani 0.50 1 d PU . .
O15 O 0.2620(4) 0.4825(4) 0.1114(10) 0.096(4) Uani 0.50 1 d PU . .
O18 O 0.2329(5) 0.4069(4) 0.1064(11) 0.114(5) Uani 0.50 1 d PU . .
O19 O 0.0258(6) 0.3067(6) 0.1736(11) 0.142(6) Uani 0.50 1 d PU . .
O11B O 0.1922(9) 0.6599(9) 0.0159(17) 0.140(4) Uani 0.435(12) 1 d PDU A 2
N12B N 0.2211(13) 0.6336(14) 0.014(3) 0.124(3) Uani 0.435(12) 1 d PDU A 2
O10B O 0.2500(10) 0.6376(9) 0.064(2) 0.114(4) Uani 0.435(12) 1 d PDU A 2
O12B O 0.2203(7) 0.6049(7) -0.0368(15) 0.142(4) Uani 0.435(12) 1 d PDU A 2
O20 O 0.2748(5) 0.5333(5) -0.0236(9) 0.093(4) Uani 0.50 1 d PU . .
O12A O 0.2182(6) 0.5947(5) 0.0422(12) 0.142(4) Uani 0.565(12) 1 d PDU A 1
O10A O 0.2520(8) 0.6534(6) 0.0666(15) 0.114(4) Uani 0.565(12) 1 d PDU A 1
N12A N 0.2251(12) 0.6359(13) 0.032(2) 0.124(3) Uani 0.565(12) 1 d PU A 1
O11A O 0.2013(8) 0.6549(7) -0.0120(13) 0.140(4) Uani 0.565(12) 1 d PDU A 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_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O16 0.078(4) 0.075(4) 0.078(4) -0.006(2) 0.003(2) 0.003(2)
Co1 0.0228(6) 0.0200(6) 0.0228(6) 0.0017(5) -0.0011(5) 0.0018(5)
Co2 0.0291(5) 0.0226(5) 0.0297(5) 0.0032(4) 0.0035(4) 0.0036(3)
C1 0.032(3) 0.024(3) 0.042(4) 0.005(3) 0.002(3) 0.001(3)
C2 0.030(3) 0.025(3) 0.026(3) 0.002(3) 0.000(3) 0.001(2)
C3 0.036(3) 0.031(3) 0.025(3) -0.007(3) 0.000(3) -0.008(3)
C4 0.043(4) 0.036(3) 0.037(4) -0.004(3) -0.003(3) -0.011(3)
C5 0.042(3) 0.032(3) 0.033(3) -0.002(3) 0.000(3) -0.006(3)
C6 0.040(3) 0.052(4) 0.031(3) -0.005(3) -0.004(3) -0.006(3)
C7 0.041(3) 0.038(3) 0.034(3) -0.005(3) 0.005(3) -0.011(3)
C8 0.039(3) 0.045(3) 0.028(3) -0.014(3) 0.010(3) -0.015(3)
C9 0.043(4) 0.059(4) 0.031(3) -0.013(3) 0.004(3) -0.019(3)
C10 0.036(3) 0.048(3) 0.027(3) -0.007(3) 0.002(3) -0.015(3)
C11 0.046(4) 0.066(4) 0.038(4) -0.014(4) 0.002(3) 0.003(3)
C12 0.046(4) 0.046(4) 0.029(3) -0.002(3) -0.009(3) -0.006(3)
C13 0.043(4) 0.060(4) 0.034(4) -0.004(3) -0.003(3) 0.013(3)
C14 0.045(4) 0.040(3) 0.030(3) -0.003(3) -0.004(3) 0.001(3)
C15 0.028(3) 0.032(3) 0.027(3) 0.004(3) -0.001(3) -0.008(3)
C16 0.028(3) 0.026(3) 0.024(3) 0.001(3) -0.003(3) -0.002(2)
C17 0.037(3) 0.034(3) 0.026(3) -0.005(3) -0.001(3) -0.008(3)
C18 0.031(3) 0.022(3) 0.024(3) -0.001(2) -0.001(3) 0.001(2)
C19 0.027(3) 0.025(3) 0.027(3) 0.000(3) -0.001(3) 0.005(2)
C20 0.023(3) 0.027(3) 0.022(3) -0.005(2) 0.000(2) -0.002(2)
C21 0.029(3) 0.027(3) 0.025(3) 0.000(3) 0.001(3) 0.001(2)
C22 0.031(3) 0.028(3) 0.037(3) 0.009(3) -0.004(3) 0.001(3)
C23 0.029(3) 0.025(3) 0.028(3) 0.005(3) 0.001(3) -0.004(2)
C24 0.026(3) 0.038(3) 0.035(3) 0.003(3) 0.001(3) 0.004(3)
C25 0.024(3) 0.031(3) 0.029(3) 0.000(3) -0.006(3) -0.003(2)
C26 0.026(4) 0.035(4) 0.033(5) 0.000 0.000 -0.006(4)
N1 0.031(3) 0.023(2) 0.031(3) -0.001(2) -0.001(2) -0.004(2)
N2 0.028(3) 0.020(2) 0.034(3) 0.001(2) 0.000(2) -0.001(2)
N3 0.026(3) 0.026(3) 0.029(3) 0.003(2) -0.003(2) 0.001(2)
N4 0.030(2) 0.026(2) 0.024(2) -0.001(2) -0.002(2) -0.004(2)
N5 0.023(2) 0.027(2) 0.021(2) -0.001(2) -0.003(2) -0.004(2)
N6 0.027(2) 0.029(3) 0.022(3) 0.002(2) -0.003(2) -0.007(2)
N7 0.023(2) 0.024(2) 0.023(2) -0.001(2) 0.001(2) 0.000(2)
N8 0.028(3) 0.019(2) 0.024(3) 0.001(2) 0.001(2) 0.004(2)
N9 0.026(2) 0.021(2) 0.025(3) 0.002(2) 0.004(2) 0.001(2)
N10 0.035(3) 0.028(3) 0.058(4) 0.010(3) -0.019(3) 0.000(3)
N11 0.040(3) 0.033(3) 0.055(4) 0.000(3) -0.009(3) -0.006(3)
O1 0.035(2) 0.034(2) 0.038(3) -0.001(2) -0.003(2) 0.010(2)
O2 0.053(3) 0.039(3) 0.064(3) 0.026(3) 0.018(3) 0.011(2)
O3 0.050(3) 0.031(2) 0.048(3) -0.009(2) 0.003(2) -0.003(2)
O4 0.039(3) 0.035(3) 0.099(4) 0.019(3) -0.028(3) -0.008(2)
O5 0.042(3) 0.041(3) 0.040(3) 0.000(2) -0.009(2) 0.003(2)
O6 0.044(3) 0.041(3) 0.074(4) -0.013(3) -0.006(3) 0.008(2)
O7 0.054(3) 0.062(3) 0.047(3) -0.010(3) 0.020(3) -0.002(3)
O8 0.053(3) 0.043(3) 0.059(3) -0.005(3) 0.002(3) 0.007(2)
O9 0.128(6) 0.047(3) 0.065(4) 0.017(3) -0.018(4) 0.000(4)
O13 0.100(7) 0.092(7) 0.037(5) -0.018(5) -0.006(5) 0.018(6)
O14 0.118(9) 0.115(8) 0.106(9) -0.032(7) -0.005(7) -0.008(7)
O15 0.053(6) 0.087(7) 0.150(9) 0.006(7) 0.025(7) 0.001(6)
O18 0.120(9) 0.067(7) 0.153(9) -0.011(7) 0.017(8) -0.013(6)
O19 0.176(10) 0.136(10) 0.112(9) -0.005(8) 0.065(8) 0.022(8)
O11B 0.173(7) 0.124(6) 0.124(8) -0.004(7) 0.011(7) 0.009(6)
N12B 0.133(5) 0.120(5) 0.117(5) -0.002(4) 0.014(4) 0.006(4)
O10B 0.126(6) 0.130(8) 0.087(5) -0.008(7) 0.023(5) -0.001(7)
O12B 0.175(7) 0.118(6) 0.134(7) -0.024(7) 0.021(7) 0.004(6)
O20 0.090(5) 0.092(5) 0.097(5) -0.001(2) 0.001(2) 0.001(2)
O12A 0.175(7) 0.118(6) 0.134(7) -0.024(7) 0.021(7) 0.004(6)
O10A 0.126(6) 0.130(8) 0.087(5) -0.008(7) 0.023(5) -0.001(7)
N12A 0.133(5) 0.120(5) 0.117(5) -0.002(4) 0.014(4) 0.006(4)
O11A 0.173(7) 0.124(6) 0.124(8) -0.004(7) 0.011(7) 0.009(6)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N8 2.111(5) . ?
Co1 N8 2.111(5) 13_565 ?
Co1 N5 2.151(5) 16_665 ?
Co1 N5 2.151(5) 4_455 ?
Co1 N3 2.160(5) 13_565 ?
Co1 N3 2.160(5) . ?
Co2 O2 2.081(5) . ?
Co2 N9 2.096(5) . ?
Co2 O3 2.099(4) . ?
Co2 N2 2.108(5) . ?
Co2 N6 2.129(5) 4_455 ?
Co2 O1 2.130(4) . ?
C1 N2 1.298(8) . ?
C1 N1 1.363(8) . ?
C1 H1 0.9300 . ?
C2 N3 1.304(7) . ?
C2 N1 1.345(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(9) . ?
C3 C5 1.378(9) . ?
C3 N1 1.442(7) . ?
C4 C6 1.382(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.385(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.394(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.523(9) . ?
C9 C10 1.505(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.366(10) . ?
C10 C12 1.367(9) . ?
C11 C13 1.388(10) . ?
C11 H11 0.9300 . ?
C12 C14 1.367(9) . ?
C12 H12 0.9300 . ?
C13 C17 1.364(9) . ?
C13 H13 0.9300 . ?
C14 C17 1.393(9) . ?
C14 H14 0.9300 . ?
C15 N6 1.285(8) . ?
C15 N4 1.349(8) . ?
C15 H15 0.9300 . ?
C16 N5 1.295(7) . ?
C16 N4 1.343(7) . ?
C16 H16 0.9300 . ?
C17 N4 1.461(8) . ?
C18 N9 1.296(7) . ?
C18 N7 1.371(7) . ?
C18 H18 0.9300 . ?
C19 N8 1.305(7) . ?
C19 N7 1.350(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(8) . ?
C20 C22 1.389(8) . ?
C20 N7 1.425(7) . ?
C21 C23 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C24 1.379(8) . ?
C22 H22 0.9300 . ?
C23 C25 1.379(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.520(8) . ?
C26 C25 1.520(8) 7_564 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N2 N3 1.402(6) . ?
N5 N6 1.383(6) . ?
N5 Co1 2.151(5) 2_554 ?
N6 Co2 2.129(5) 2_554 ?
N8 N9 1.385(6) . ?
N10 O5 1.238(7) . ?
N10 O6 1.242(7) . ?
N10 O4 1.279(7) . ?
N11 O7 1.205(7) . ?
N11 O9 1.231(7) . ?
N11 O8 1.271(7) . ?
O11B N12B 1.242(18) . ?
N12B O10B 1.224(17) . ?
N12B O12B 1.225(17) . ?
O12A N12A 1.34(5) . ?
O10A N12A 1.16(3) . ?
N12A O11A 1.20(3) . ?

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
N8 Co1 N8 180.000(1) . 13_565 ?
N8 Co1 N5 90.79(18) . 16_665 ?
N8 Co1 N5 89.21(18) 13_565 16_665 ?
N8 Co1 N5 89.21(18) . 4_455 ?
N8 Co1 N5 90.79(18) 13_565 4_455 ?
N5 Co1 N5 180.0(2) 16_665 4_455 ?
N8 Co1 N3 89.42(18) . 13_565 ?
N8 Co1 N3 90.58(18) 13_565 13_565 ?
N5 Co1 N3 90.43(18) 16_665 13_565 ?
N5 Co1 N3 89.57(18) 4_455 13_565 ?
N8 Co1 N3 90.58(18) . . ?
N8 Co1 N3 89.42(18) 13_565 . ?
N5 Co1 N3 89.57(18) 16_665 . ?
N5 Co1 N3 90.43(18) 4_455 . ?
N3 Co1 N3 180.000(1) 13_565 . ?
O2 Co2 N9 175.81(19) . . ?
O2 Co2 O3 88.9(2) . . ?
N9 Co2 O3 90.46(18) . . ?
O2 Co2 N2 92.71(19) . . ?
N9 Co2 N2 91.44(19) . . ?
O3 Co2 N2 90.16(19) . . ?
O2 Co2 N6 89.7(2) . 4_455 ?
N9 Co2 N6 91.02(18) . 4_455 ?
O3 Co2 N6 178.25(19) . 4_455 ?
N2 Co2 N6 88.85(19) . 4_455 ?
O2 Co2 O1 88.23(18) . . ?
N9 Co2 O1 87.61(18) . . ?
O3 Co2 O1 89.00(18) . . ?
N2 Co2 O1 178.74(19) . . ?
N6 Co2 O1 92.01(18) 4_455 . ?
N2 C1 N1 110.9(5) . . ?
N2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
N3 C2 N1 111.3(5) . . ?
N3 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
C4 C3 C5 121.2(6) . . ?
C4 C3 N1 119.4(6) . . ?
C5 C3 N1 119.3(6) . . ?
C3 C4 C6 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C6 C4 H4 120.1 . . ?
C3 C5 C7 118.3(6) . . ?
C3 C5 H5 120.8 . . ?
C7 C5 H5 120.8 . . ?
C4 C6 C8 120.7(7) . . ?
C4 C6 H6 119.7 . . ?
C8 C6 H6 119.7 . . ?
C8 C7 C5 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C5 C7 H7 119.0 . . ?
C7 C8 C6 117.8(6) . . ?
C7 C8 C9 122.6(6) . . ?
C6 C8 C9 119.5(6) . . ?
C10 C9 C8 112.3(6) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C12 118.9(6) . . ?
C11 C10 C9 121.1(7) . . ?
C12 C10 C9 120.0(7) . . ?
C10 C11 C13 121.1(7) . . ?
C10 C11 H11 119.5 . . ?
C13 C11 H11 119.5 . . ?
C14 C12 C10 122.0(7) . . ?
C14 C12 H12 119.0 . . ?
C10 C12 H12 119.0 . . ?
C17 C13 C11 118.7(7) . . ?
C17 C13 H13 120.6 . . ?
C11 C13 H13 120.6 . . ?
C12 C14 C17 118.2(7) . . ?
C12 C14 H14 120.9 . . ?
C17 C14 H14 120.9 . . ?
N6 C15 N4 110.0(5) . . ?
N6 C15 H15 125.0 . . ?
N4 C15 H15 125.0 . . ?
N5 C16 N4 110.2(5) . . ?
N5 C16 H16 124.9 . . ?
N4 C16 H16 124.9 . . ?
C13 C17 C14 121.1(6) . . ?
C13 C17 N4 121.1(6) . . ?
C14 C17 N4 117.7(6) . . ?
N9 C18 N7 110.3(5) . . ?
N9 C18 H18 124.9 . . ?
N7 C18 H18 124.9 . . ?
N8 C19 N7 111.2(5) . . ?
N8 C19 H19 124.4 . . ?
N7 C19 H19 124.4 . . ?
C21 C20 C22 120.6(5) . . ?
C21 C20 N7 119.3(5) . . ?
C22 C20 N7 120.1(5) . . ?
C23 C21 C20 118.8(6) . . ?
C23 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C24 C22 C20 118.5(6) . . ?
C24 C22 H22 120.7 . . ?
C20 C22 H22 120.7 . . ?
C21 C23 C25 121.7(6) . . ?
C21 C23 H23 119.2 . . ?
C25 C23 H23 119.2 . . ?
C25 C24 C22 121.8(6) . . ?
C25 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
C24 C25 C23 118.5(6) . . ?
C24 C25 C26 120.4(5) . . ?
C23 C25 C26 121.0(5) . . ?
C25 C26 C25 109.3(7) 7_564 . ?
C25 C26 H26A 109.8 7_564 . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 7_564 . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C2 N1 C1 104.7(5) . . ?
C2 N1 C3 127.6(5) . . ?
C1 N1 C3 127.7(5) . . ?
C1 N2 N3 106.7(5) . . ?
C1 N2 Co2 128.3(4) . . ?
N3 N2 Co2 125.0(4) . . ?
C2 N3 N2 106.5(5) . . ?
C2 N3 Co1 129.1(4) . . ?
N2 N3 Co1 124.4(3) . . ?
C16 N4 C15 105.5(5) . . ?
C16 N4 C17 129.2(5) . . ?
C15 N4 C17 125.2(5) . . ?
C16 N5 N6 106.8(5) . . ?
C16 N5 Co1 129.5(4) . 2_554 ?
N6 N5 Co1 123.6(4) . 2_554 ?
C15 N6 N5 107.5(5) . . ?
C15 N6 Co2 126.4(4) . 2_554 ?
N5 N6 Co2 126.1(4) . 2_554 ?
C19 N7 C18 104.4(5) . . ?
C19 N7 C20 127.8(5) . . ?
C18 N7 C20 127.9(5) . . ?
C19 N8 N9 106.6(5) . . ?
C19 N8 Co1 128.1(4) . . ?
N9 N8 Co1 125.2(3) . . ?
C18 N9 N8 107.6(5) . . ?
C18 N9 Co2 126.2(4) . . ?
N8 N9 Co2 125.9(3) . . ?
O5 N10 O6 121.0(5) . . ?
O5 N10 O4 120.2(6) . . ?
O6 N10 O4 118.8(6) . . ?
O7 N11 O9 120.8(7) . . ?
O7 N11 O8 119.7(6) . . ?
O9 N11 O8 119.5(7) . . ?
O10B N12B O12B 122.0(19) . . ?
O10B N12B O11B 118.0(18) . . ?
O12B N12B O11B 120.0(19) . . ?
O10A N12A O11A 120(4) . . ?
O10A N12A O12A 122(3) . . ?
O11A N12A O12A 118(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C3 C4 C6 1.5(10) . . . . ?
N1 C3 C4 C6 179.8(6) . . . . ?
C4 C3 C5 C7 -0.8(10) . . . . ?
N1 C3 C5 C7 -179.0(6) . . . . ?
C3 C4 C6 C8 -1.5(10) . . . . ?
C3 C5 C7 C8 0.0(10) . . . . ?
C5 C7 C8 C6 0.0(10) . . . . ?
C5 C7 C8 C9 178.2(6) . . . . ?
C4 C6 C8 C7 0.7(10) . . . . ?
C4 C6 C8 C9 -177.5(6) . . . . ?
C7 C8 C9 C10 -116.4(7) . . . . ?
C6 C8 C9 C10 61.7(9) . . . . ?
C8 C9 C10 C11 -120.2(8) . . . . ?
C8 C9 C10 C12 56.6(9) . . . . ?
C12 C10 C11 C13 -2.2(11) . . . . ?
C9 C10 C11 C13 174.6(7) . . . . ?
C11 C10 C12 C14 1.7(11) . . . . ?
C9 C10 C12 C14 -175.1(6) . . . . ?
C10 C11 C13 C17 0.7(12) . . . . ?
C10 C12 C14 C17 0.4(10) . . . . ?
C11 C13 C17 C14 1.5(11) . . . . ?
C11 C13 C17 N4 -175.6(6) . . . . ?
C12 C14 C17 C13 -2.0(10) . . . . ?
C12 C14 C17 N4 175.1(6) . . . . ?
C22 C20 C21 C23 -0.4(9) . . . . ?
N7 C20 C21 C23 178.2(5) . . . . ?
C21 C20 C22 C24 -1.0(9) . . . . ?
N7 C20 C22 C24 -179.5(5) . . . . ?
C20 C21 C23 C25 1.8(9) . . . . ?
C20 C22 C24 C25 0.9(10) . . . . ?
C22 C24 C25 C23 0.5(10) . . . . ?
C22 C24 C25 C26 176.9(6) . . . . ?
C21 C23 C25 C24 -1.9(9) . . . . ?
C21 C23 C25 C26 -178.3(6) . . . . ?
C24 C25 C26 C25 -63.0(5) . . . 7_564 ?
C23 C25 C26 C25 113.3(6) . . . 7_564 ?
N3 C2 N1 C1 1.2(7) . . . . ?
N3 C2 N1 C3 179.0(5) . . . . ?
N2 C1 N1 C2 -1.4(7) . . . . ?
N2 C1 N1 C3 -179.1(6) . . . . ?
C4 C3 N1 C2 32.6(9) . . . . ?
C5 C3 N1 C2 -149.1(6) . . . . ?
C4 C3 N1 C1 -150.1(6) . . . . ?
C5 C3 N1 C1 28.2(9) . . . . ?
N1 C1 N2 N3 1.0(7) . . . . ?
N1 C1 N2 Co2 -175.3(4) . . . . ?
O2 Co2 N2 C1 -46.2(6) . . . . ?
N9 Co2 N2 C1 133.2(6) . . . . ?
O3 Co2 N2 C1 42.7(6) . . . . ?
N6 Co2 N2 C1 -135.8(6) 4_455 . . . ?
O1 Co2 N2 C1 91(8) . . . . ?
O2 Co2 N2 N3 138.1(4) . . . . ?
N9 Co2 N2 N3 -42.5(5) . . . . ?
O3 Co2 N2 N3 -132.9(4) . . . . ?
N6 Co2 N2 N3 48.5(4) 4_455 . . . ?
O1 Co2 N2 N3 -84(8) . . . . ?
N1 C2 N3 N2 -0.6(7) . . . . ?
N1 C2 N3 Co1 178.2(4) . . . . ?
C1 N2 N3 C2 -0.2(6) . . . . ?
Co2 N2 N3 C2 176.2(4) . . . . ?
C1 N2 N3 Co1 -179.2(4) . . . . ?
Co2 N2 N3 Co1 -2.7(6) . . . . ?
N8 Co1 N3 C2 -133.3(5) . . . . ?
N8 Co1 N3 C2 46.7(5) 13_565 . . . ?
N5 Co1 N3 C2 -42.5(5) 16_665 . . . ?
N5 Co1 N3 C2 137.5(5) 4_455 . . . ?
N3 Co1 N3 C2 -11(100) 13_565 . . . ?
N8 Co1 N3 N2 45.4(4) . . . . ?
N8 Co1 N3 N2 -134.6(4) 13_565 . . . ?
N5 Co1 N3 N2 136.2(4) 16_665 . . . ?
N5 Co1 N3 N2 -43.8(4) 4_455 . . . ?
N3 Co1 N3 N2 168(100) 13_565 . . . ?
N5 C16 N4 C15 -0.4(7) . . . . ?
N5 C16 N4 C17 -177.8(5) . . . . ?
N6 C15 N4 C16 1.0(7) . . . . ?
N6 C15 N4 C17 178.6(5) . . . . ?
C13 C17 N4 C16 -56.7(9) . . . . ?
C14 C17 N4 C16 126.1(7) . . . . ?
C13 C17 N4 C15 126.3(7) . . . . ?
C14 C17 N4 C15 -50.8(8) . . . . ?
N4 C16 N5 N6 -0.3(6) . . . . ?
N4 C16 N5 Co1 175.6(4) . . . 2_554 ?
N4 C15 N6 N5 -1.2(7) . . . . ?
N4 C15 N6 Co2 176.6(4) . . . 2_554 ?
C16 N5 N6 C15 0.9(6) . . . . ?
Co1 N5 N6 C15 -175.3(4) 2_554 . . . ?
C16 N5 N6 Co2 -176.9(4) . . . 2_554 ?
Co1 N5 N6 Co2 6.9(6) 2_554 . . 2_554 ?
N8 C19 N7 C18 0.6(6) . . . . ?
N8 C19 N7 C20 179.0(5) . . . . ?
N9 C18 N7 C19 -1.0(6) . . . . ?
N9 C18 N7 C20 -179.4(5) . . . . ?
C21 C20 N7 C19 -14.5(9) . . . . ?
C22 C20 N7 C19 164.1(6) . . . . ?
C21 C20 N7 C18 163.5(5) . . . . ?
C22 C20 N7 C18 -17.9(9) . . . . ?
N7 C19 N8 N9 0.0(6) . . . . ?
N7 C19 N8 Co1 175.8(4) . . . . ?
N8 Co1 N8 C19 -51(100) 13_565 . . . ?
N5 Co1 N8 C19 52.6(5) 16_665 . . . ?
N5 Co1 N8 C19 -127.4(5) 4_455 . . . ?
N3 Co1 N8 C19 -37.8(5) 13_565 . . . ?
N3 Co1 N8 C19 142.2(5) . . . . ?
N8 Co1 N8 N9 124(100) 13_565 . . . ?
N5 Co1 N8 N9 -132.3(4) 16_665 . . . ?
N5 Co1 N8 N9 47.7(4) 4_455 . . . ?
N3 Co1 N8 N9 137.3(4) 13_565 . . . ?
N3 Co1 N8 N9 -42.7(4) . . . . ?
N7 C18 N9 N8 1.0(6) . . . . ?
N7 C18 N9 Co2 -172.8(4) . . . . ?
C19 N8 N9 C18 -0.6(6) . . . . ?
Co1 N8 N9 C18 -176.6(4) . . . . ?
C19 N8 N9 Co2 173.3(4) . . . . ?
Co1 N8 N9 Co2 -2.7(6) . . . . ?
O2 Co2 N9 C18 31(3) . . . . ?
O3 Co2 N9 C18 -50.6(5) . . . . ?
N2 Co2 N9 C18 -140.8(5) . . . . ?
N6 Co2 N9 C18 130.3(5) 4_455 . . . ?
O1 Co2 N9 C18 38.3(5) . . . . ?
O2 Co2 N9 N8 -142(3) . . . . ?
O3 Co2 N9 N8 136.6(4) . . . . ?
N2 Co2 N9 N8 46.4(4) . . . . ?
N6 Co2 N9 N8 -42.5(4) 4_455 . . . ?
O1 Co2 N9 N8 -134.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.133
# Attachment 'p090916h.cif'

data_p090916h
_database_code_depnum_ccdc_archive 'CCDC 776916'
#TrackingRef 'p090916h.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H180 Cl14 Cu8 N72 O63'
_chemical_formula_weight         5652.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   35.5716(7)
_cell_length_b                   34.6846(7)
_cell_length_c                   37.7791(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     46611.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12429
_cell_measurement_theta_min      2.4266
_cell_measurement_theta_max      29.2590

_exptl_crystal_description       bolck
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23050
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            31360
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16247
_reflns_number_gt                11655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_number_reflns         16247
_refine_ls_number_parameters     1674
_refine_ls_number_restraints     3425
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6302(4) 1.1663(4) 0.0768(4) 0.063(3) Uani 1 1 d U . .
C2 C 0.6400(4) 1.1615(4) 0.0228(4) 0.052(3) Uani 1 1 d U . .
C3 C 0.6026(3) 1.1071(3) 0.0466(3) 0.047(2) Uani 1 1 d U . .
C4 C 0.6132(4) 1.0805(4) 0.0725(4) 0.057(3) Uani 1 1 d U . .
H4 H 0.6302 1.0866 0.0904 0.069 Uiso 1 1 calc R . .
C5 C 0.5968(3) 1.0443(4) 0.0698(4) 0.053(3) Uani 1 1 d U . .
H5 H 0.6032 1.0262 0.0869 0.064 Uiso 1 1 calc R . .
C6 C 0.5720(3) 1.0331(3) 0.0443(3) 0.037(2) Uani 1 1 d U . .
C7 C 0.5636(3) 1.0603(3) 0.0193(3) 0.039(2) Uani 1 1 d U . .
H7 H 0.5471 1.0540 0.0011 0.047 Uiso 1 1 calc R . .
C8 C 0.5787(3) 1.0968(3) 0.0202(3) 0.043(2) Uani 1 1 d U . .
H8 H 0.5724 1.1145 0.0027 0.052 Uiso 1 1 calc R . .
C9 C 0.5579(3) 0.9922(3) 0.0426(3) 0.041(2) Uani 1 1 d U . .
H9A H 0.5451 0.9886 0.0202 0.049 Uiso 1 1 calc R . .
H9B H 0.5395 0.9886 0.0612 0.049 Uiso 1 1 calc R . .
C10 C 0.5878(3) 0.9608(3) 0.0462(3) 0.038(2) Uani 1 1 d U . .
C11 C 0.5832(3) 0.9303(3) 0.0654(3) 0.039(2) Uani 1 1 d U . .
H11 H 0.5604 0.9276 0.0772 0.047 Uiso 1 1 calc R . .
C12 C 0.6097(3) 0.9012(3) 0.0695(3) 0.040(2) Uani 1 1 d U . .
H12 H 0.6057 0.8814 0.0856 0.048 Uiso 1 1 calc R . .
C13 C 0.6422(3) 0.9023(3) 0.0492(3) 0.0324(19) Uani 1 1 d U . .
C14 C 0.6476(4) 0.9352(4) 0.0303(3) 0.052(3) Uani 1 1 d U . .
H14 H 0.6694 0.9373 0.0169 0.063 Uiso 1 1 calc R . .
C15 C 0.6234(4) 0.9649(4) 0.0298(3) 0.053(3) Uani 1 1 d U . .
H15 H 0.6300 0.9879 0.0189 0.064 Uiso 1 1 calc R . .
C16 C 0.6839(3) 0.8555(3) 0.0786(3) 0.027(2) Uani 1 1 d U . .
H16 H 0.6764 0.8595 0.1019 0.032 Uiso 1 1 calc R . .
C17 C 0.6897(3) 0.8598(3) 0.0217(3) 0.034(2) Uani 1 1 d U . .
H17 H 0.6868 0.8679 -0.0016 0.040 Uiso 1 1 calc R . .
C18 C 0.7821(3) 0.8179(3) 0.4523(3) 0.027(2) Uani 1 1 d U . .
H18 H 0.8061 0.8235 0.4440 0.032 Uiso 1 1 calc R . .
C19 C 0.7214(3) 0.8172(3) 0.4601(3) 0.026(2) Uani 1 1 d U . .
H19 H 0.6959 0.8226 0.4578 0.031 Uiso 1 1 calc R . .
C20 C 0.7431(3) 0.8604(3) 0.4115(3) 0.0249(19) Uani 1 1 d U . .
C21 C 0.7684(3) 0.8901(3) 0.4053(3) 0.028(2) Uani 1 1 d U . .
H21 H 0.7894 0.8931 0.4196 0.034 Uiso 1 1 calc R . .
C22 C 0.7620(3) 0.9150(3) 0.3779(3) 0.034(2) Uani 1 1 d U . .
H22 H 0.7788 0.9352 0.3740 0.041 Uiso 1 1 calc R . .
C23 C 0.7306(3) 0.9110(3) 0.3553(3) 0.037(2) Uani 1 1 d U . .
C24 C 0.7053(3) 0.8810(3) 0.3607(3) 0.043(2) Uani 1 1 d U . .
H24 H 0.6840 0.8782 0.3467 0.051 Uiso 1 1 calc R . .
C25 C 0.7134(3) 0.8545(3) 0.3888(3) 0.040(2) Uani 1 1 d U . .
H25 H 0.6983 0.8329 0.3917 0.048 Uiso 1 1 calc R . .
C26 C 0.7238(4) 0.9384(3) 0.3247(3) 0.046(3) Uani 1 1 d U . .
H26A H 0.6984 0.9485 0.3269 0.056 Uiso 1 1 calc R . .
H26B H 0.7409 0.9600 0.3272 0.056 Uiso 1 1 calc R . .
C27 C 0.7283(3) 0.9220(3) 0.2878(3) 0.037(2) Uani 1 1 d U . .
C28 C 0.7515(3) 0.8910(3) 0.2805(3) 0.038(2) Uani 1 1 d U . .
H28 H 0.7636 0.8784 0.2990 0.046 Uiso 1 1 calc R . .
C29 C 0.7570(3) 0.8781(3) 0.2461(3) 0.031(2) Uani 1 1 d U . .
H29 H 0.7736 0.8580 0.2414 0.037 Uiso 1 1 calc R . .
C30 C 0.7371(3) 0.8958(3) 0.2187(3) 0.0285(19) Uani 1 1 d U . .
C31 C 0.7125(3) 0.9262(3) 0.2257(3) 0.037(2) Uani 1 1 d U . .
H31 H 0.6989 0.9377 0.2076 0.045 Uiso 1 1 calc R . .
C32 C 0.7088(3) 0.9389(3) 0.2605(3) 0.037(2) Uani 1 1 d U . .
H32 H 0.6926 0.9593 0.2654 0.044 Uiso 1 1 calc R . .
C33 C 0.7432(3) 0.8478(3) 0.1714(3) 0.027(2) Uani 1 1 d U . .
H33 H 0.7419 0.8260 0.1856 0.032 Uiso 1 1 calc R . .
C34 C 0.7461(3) 0.9067(3) 0.1541(3) 0.032(2) Uani 1 1 d U . .
H34 H 0.7467 0.9335 0.1546 0.039 Uiso 1 1 calc R . .
C35 C 0.6213(3) 1.2390(3) -0.0420(3) 0.024(2) Uani 1 1 d U . .
H35 H 0.6052 1.2339 -0.0232 0.029 Uiso 1 1 calc R . .
C36 C 0.6428(3) 1.2500(3) -0.0934(3) 0.026(2) Uani 1 1 d U . .
H36 H 0.6438 1.2540 -0.1177 0.032 Uiso 1 1 calc R . .
C37 C 0.5740(2) 1.2352(3) -0.0911(3) 0.0212(18) Uani 1 1 d U . .
C38 C 0.5711(3) 1.2162(3) -0.1232(3) 0.025(2) Uani 1 1 d U . .
H38 H 0.5923 1.2058 -0.1341 0.030 Uiso 1 1 calc R . .
C39 C 0.5372(3) 1.2131(3) -0.1380(3) 0.026(2) Uani 1 1 d U . .
H39 H 0.5353 1.2008 -0.1599 0.032 Uiso 1 1 calc R . .
C40 C 0.5047(3) 1.2269(3) -0.1229(3) 0.0263(19) Uani 1 1 d U . .
C41 C 0.5080(3) 1.2444(3) -0.0881(3) 0.023(2) Uani 1 1 d U . .
H41 H 0.4867 1.2527 -0.0759 0.028 Uiso 1 1 calc R . .
C42 C 0.5429(3) 1.2485(2) -0.0736(3) 0.022(2) Uani 1 1 d U . .
H42 H 0.5456 1.2603 -0.0517 0.027 Uiso 1 1 calc R . .
C43 C 0.4669(3) 1.2261(3) -0.1417(3) 0.029(2) Uani 1 1 d U . .
H43A H 0.4669 1.2462 -0.1595 0.035 Uiso 1 1 calc R . .
H43B H 0.4646 1.2016 -0.1539 0.035 Uiso 1 1 calc R . .
C44 C 0.4326(3) 1.2313(3) -0.1189(3) 0.033(2) Uani 1 1 d U . .
C45 C 0.4236(3) 1.2036(3) -0.0933(3) 0.041(2) Uani 1 1 d U . .
H45 H 0.4388 1.1819 -0.0914 0.050 Uiso 1 1 calc R . .
C46 C 0.3930(3) 1.2069(3) -0.0707(3) 0.039(2) Uani 1 1 d U . .
H46 H 0.3878 1.1881 -0.0538 0.047 Uiso 1 1 calc R . .
C47 C 0.3704(3) 1.2394(3) -0.0741(3) 0.0264(19) Uani 1 1 d U . .
C48 C 0.3792(3) 1.2676(3) -0.0984(3) 0.031(2) Uani 1 1 d U . .
H48 H 0.3644 1.2897 -0.1001 0.037 Uiso 1 1 calc R . .
C49 C 0.4102(3) 1.2629(3) -0.1204(3) 0.0248(19) Uani 1 1 d U . .
H49 H 0.4158 1.2821 -0.1367 0.030 Uiso 1 1 calc R . .
C50 C 0.3237(3) 1.2761(3) -0.0385(3) 0.031(2) Uani 1 1 d U . .
H50 H 0.3337 1.3007 -0.0416 0.037 Uiso 1 1 calc R . .
C51 C 0.3158(3) 1.2151(3) -0.0411(3) 0.030(2) Uani 1 1 d U . .
H51 H 0.3191 1.1892 -0.0465 0.036 Uiso 1 1 calc R . .
C52 C 0.7318(3) 0.8207(3) -0.3546(3) 0.025(2) Uani 1 1 d U . .
H52 H 0.7076 0.8284 -0.3487 0.030 Uiso 1 1 calc R . .
C53 C 0.7926(3) 0.8176(3) -0.3558(3) 0.027(2) Uani 1 1 d U . .
H53 H 0.8180 0.8219 -0.3516 0.032 Uiso 1 1 calc R . .
C54 C 0.7665(3) 0.8618(3) -0.3107(3) 0.0286(19) Uani 1 1 d U . .
C55 C 0.7961(3) 0.8572(3) -0.2875(3) 0.033(2) Uani 1 1 d U . .
H55 H 0.8137 0.8375 -0.2901 0.040 Uiso 1 1 calc R . .
C56 C 0.7980(3) 0.8831(3) -0.2605(3) 0.040(2) Uani 1 1 d U . .
H56 H 0.8182 0.8810 -0.2449 0.048 Uiso 1 1 calc R . .
C57 C 0.7718(3) 0.9127(3) -0.2544(3) 0.037(2) Uani 1 1 d U . .
C58 C 0.7443(3) 0.9149(3) -0.2780(3) 0.033(2) Uani 1 1 d U . .
H58 H 0.7259 0.9336 -0.2746 0.040 Uiso 1 1 calc R . .
C59 C 0.7412(3) 0.8913(3) -0.3070(3) 0.029(2) Uani 1 1 d U . .
H59 H 0.7224 0.8952 -0.3238 0.035 Uiso 1 1 calc R . .
C60 C 0.7761(4) 0.9411(3) -0.2249(3) 0.043(2) Uani 1 1 d U . .
H60A H 0.7573 0.9611 -0.2280 0.051 Uiso 1 1 calc R . .
H60B H 0.8006 0.9532 -0.2271 0.051 Uiso 1 1 calc R . .
C61 C 0.7723(3) 0.9250(3) -0.1870(3) 0.034(2) Uani 1 1 d U . .
C62 C 0.7913(3) 0.9425(3) -0.1588(3) 0.036(2) Uani 1 1 d U . .
H62 H 0.8065 0.9638 -0.1631 0.043 Uiso 1 1 calc R . .
C63 C 0.7878(3) 0.9288(3) -0.1249(3) 0.028(2) Uani 1 1 d U . .
H63 H 0.8008 0.9403 -0.1064 0.033 Uiso 1 1 calc R . .
C64 C 0.7646(3) 0.8978(3) -0.1188(3) 0.0257(19) Uani 1 1 d U . .
C65 C 0.7468(3) 0.8795(3) -0.1454(3) 0.033(2) Uani 1 1 d U . .
H65 H 0.7320 0.8579 -0.1409 0.040 Uiso 1 1 calc R . .
C66 C 0.7508(3) 0.8934(3) -0.1794(3) 0.034(2) Uani 1 1 d U . .
H66 H 0.7384 0.8809 -0.1978 0.041 Uiso 1 1 calc R . .
C67 C 0.7575(3) 0.9062(3) -0.0530(3) 0.033(2) Uani 1 1 d U . .
H67 H 0.7572 0.9330 -0.0532 0.040 Uiso 1 1 calc R . .
C68 C 0.7602(3) 0.8474(3) -0.0692(3) 0.0241(19) Uani 1 1 d U . .
H68 H 0.7625 0.8251 -0.0827 0.029 Uiso 1 1 calc R . .
C69 C 0.8537(3) 1.1830(3) 0.0192(3) 0.0240(19) Uani 1 1 d U . .
H69 H 0.8605 1.1777 -0.0041 0.029 Uiso 1 1 calc R . .
C70 C 0.8461(3) 1.1780(3) 0.0760(3) 0.0252(19) Uani 1 1 d U . .
H70 H 0.8469 1.1682 0.0989 0.030 Uiso 1 1 calc R . .
C71 C 0.8799(3) 1.1235(3) 0.0473(3) 0.036(2) Uani 1 1 d U . .
C72 C 0.9026(3) 1.1143(3) 0.0757(3) 0.042(2) Uani 1 1 d U . .
H72 H 0.9063 1.1320 0.0938 0.051 Uiso 1 1 calc R . .
C73 C 0.9195(4) 1.0788(3) 0.0769(3) 0.050(3) Uani 1 1 d U . .
H73 H 0.9352 1.0729 0.0958 0.060 Uiso 1 1 calc R . .
C74 C 0.9139(4) 1.0510(4) 0.0503(4) 0.057(2) Uani 1 1 d U . .
C75 C 0.8946(4) 1.0636(4) 0.0197(4) 0.056(3) Uani 1 1 d U . .
H75 H 0.8948 1.0482 -0.0005 0.068 Uiso 1 1 calc R . .
C76 C 0.8757(3) 1.0982(3) 0.0191(3) 0.045(2) Uani 1 1 d U . .
H76 H 0.8603 1.1046 0.0001 0.053 Uiso 1 1 calc R . .
C77 C 0.9310(4) 1.0107(4) 0.0511(4) 0.068(3) Uani 1 1 d U . .
H77A H 0.9483 1.0086 0.0314 0.081 Uiso 1 1 calc R . .
H77B H 0.9456 1.0084 0.0727 0.081 Uiso 1 1 calc R . .
C78 C 0.9048(4) 0.9771(4) 0.0495(4) 0.062(3) Uani 1 1 d U . .
C79 C 0.8694(4) 0.9776(4) 0.0616(4) 0.062(3) Uani 1 1 d U . .
H79 H 0.8604 1.0008 0.0706 0.074 Uiso 1 1 calc R . .
C80 C 0.8456(4) 0.9472(4) 0.0619(3) 0.056(3) Uani 1 1 d U . .
H80 H 0.8211 0.9496 0.0704 0.067 Uiso 1 1 calc R . .
C81 C 0.8590(4) 0.9120(4) 0.0490(4) 0.063(3) Uani 1 1 d U . .
C82 C 0.8943(5) 0.9092(5) 0.0347(4) 0.074(3) Uani 1 1 d U . .
H82 H 0.9029 0.8858 0.0256 0.089 Uiso 1 1 calc R . .
C83 C 0.9158(5) 0.9402(4) 0.0340(4) 0.071(3) Uani 1 1 d U . .
H83 H 0.9391 0.9385 0.0231 0.085 Uiso 1 1 calc R . .
C84 C 0.8161(4) 0.8631(4) 0.0757(4) 0.067(3) Uani 1 1 d U . .
H84 H 0.8207 0.8700 0.0991 0.080 Uiso 1 1 calc R . .
C85 C 0.8173(4) 0.8582(4) 0.0228(4) 0.068(3) Uani 1 1 d U . .
H85 H 0.8241 0.8617 -0.0008 0.081 Uiso 1 1 calc R . .
C86 C 1.1466(3) 0.7654(3) 0.1915(3) 0.040(2) Uani 1 1 d U . .
H86 H 1.1491 0.7694 0.2157 0.049 Uiso 1 1 calc R . .
C87 C 1.1238(3) 0.7605(3) 0.1394(3) 0.0250(19) Uani 1 1 d U . .
H87 H 1.1070 0.7604 0.1206 0.030 Uiso 1 1 calc R . .
C88 C 1.0771(3) 0.7678(2) 0.1893(3) 0.0218(18) Uani 1 1 d U . .
C89 C 1.0731(3) 0.7836(3) 0.2221(3) 0.027(2) Uani 1 1 d U . .
H89 H 1.0945 0.7931 0.2333 0.032 Uiso 1 1 calc R . .
C90 C 1.0381(3) 0.7865(3) 0.2404(3) 0.033(2) Uani 1 1 d U . .
H90 H 1.0360 0.7969 0.2630 0.039 Uiso 1 1 calc R . .
C91 C 1.0059(3) 0.7718(3) 0.2205(3) 0.0257(19) Uani 1 1 d U . .
C92 C 1.0108(3) 0.7573(3) 0.1877(3) 0.028(2) Uani 1 1 d U . .
H92 H 0.9898 0.7493 0.1752 0.034 Uiso 1 1 calc R . .
C93 C 1.0467(3) 0.7538(3) 0.1713(3) 0.031(2) Uani 1 1 d U . .
H93 H 1.0493 0.7425 0.1491 0.037 Uiso 1 1 calc R . .
C94 C 0.9689(3) 0.7735(3) 0.2415(3) 0.036(2) Uani 1 1 d U . .
H94A H 0.9672 0.7978 0.2541 0.043 Uiso 1 1 calc R . .
H94B H 0.9681 0.7528 0.2587 0.043 Uiso 1 1 calc R . .
C95 C 0.9354(3) 0.7696(3) 0.2150(3) 0.032(2) Uani 1 1 d U . .
C96 C 0.9270(3) 0.7977(3) 0.1913(3) 0.034(2) Uani 1 1 d U . .
H96 H 0.9418 0.8198 0.1904 0.041 Uiso 1 1 calc R . .
C97 C 0.8968(3) 0.7942(3) 0.1682(3) 0.036(2) Uani 1 1 d U . .
H97 H 0.8925 0.8124 0.1506 0.044 Uiso 1 1 calc R . .
C98 C 0.8731(3) 0.7626(3) 0.1722(3) 0.0265(19) Uani 1 1 d U . .
C99 C 0.8805(3) 0.7350(3) 0.1987(3) 0.027(2) Uani 1 1 d U . .
H99 H 0.8638 0.7148 0.2025 0.032 Uiso 1 1 calc R . .
C100 C 0.9127(3) 0.7380(3) 0.2191(3) 0.033(2) Uani 1 1 d U . .
H100 H 0.9189 0.7189 0.2354 0.039 Uiso 1 1 calc R . .
C101 C 0.8166(3) 0.7887(3) 0.1402(3) 0.026(2) Uani 1 1 d U . .
H101 H 0.8200 0.8146 0.1455 0.032 Uiso 1 1 calc R . .
C102 C 0.8231(3) 0.7271(3) 0.1379(3) 0.028(2) Uani 1 1 d U . .
H102 H 0.8326 0.7024 0.1411 0.033 Uiso 1 1 calc R . .
Cl Cl 0.9389(2) 0.2498(3) 0.0489(3) 0.085(2) Uani 0.50 1 d PU . .
Cl1 Cl 0.75261(13) 0.37403(8) 0.04750(17) 0.0781(10) Uani 1 1 d U . .
Cl2 Cl 0.62888(8) 0.38120(10) 0.17605(10) 0.0504(8) Uani 1 1 d U . .
Cl3 Cl 0.85226(8) 0.90148(8) 0.17742(9) 0.0436(7) Uani 1 1 d U . .
Cl4 Cl 0.87877(15) 0.49000(18) 0.29956(18) 0.0358(11) Uani 0.50 1 d PU . .
Cl5 Cl 0.89986(8) 0.34885(8) 0.17192(9) 0.0451(7) Uani 1 1 d U . .
Cl6 Cl 0.86892(12) 0.62781(9) 0.17280(11) 0.0604(9) Uani 1 1 d U . .
Cl7 Cl 0.7500 0.7500 0.22035(13) 0.0497(12) Uani 1 2 d SU . .
Cl8 Cl 1.0000 0.5000 0.12963(12) 0.0412(11) Uani 1 2 d SU . .
Cu1 Cu 0.69099(3) 1.24143(3) 0.00416(3) 0.0241(3) Uani 1 1 d U . .
Cu2 Cu 0.75528(3) 0.80433(3) 0.00379(3) 0.0272(3) Uani 1 1 d U . .
Cu3 Cu 0.74961(3) 0.80428(3) 0.09735(3) 0.0276(3) Uani 1 1 d U . .
Cu4 Cu 1.19320(4) 0.74731(3) 0.09430(3) 0.0291(3) Uani 1 1 d U . .
N1 N 0.6491(3) 1.1978(3) 0.0673(3) 0.065(3) Uani 1 1 d U . .
N2 N 0.6511(3) 1.1965(3) 0.0304(3) 0.050(2) Uani 1 1 d U . .
N3 N 0.6216(3) 1.1443(3) 0.0475(3) 0.050(2) Uani 1 1 d U . .
N4 N 0.7111(2) 0.8318(2) 0.0681(2) 0.0273(17) Uani 1 1 d U . .
N5 N 0.7137(2) 0.8348(2) 0.0322(2) 0.0290(18) Uani 1 1 d U . .
N6 N 0.6688(2) 0.8729(2) 0.0495(2) 0.0258(16) Uani 1 1 d U . .
N7 N 0.7739(2) 0.7939(2) 0.4770(2) 0.0215(16) Uani 1 1 d U . .
N8 N 0.7355(2) 0.7928(2) 0.4823(2) 0.0284(17) Uani 1 1 d U . .
N9 N 0.7492(2) 0.8338(2) 0.4406(2) 0.0239(16) Uani 1 1 d U . .
N10 N 0.7464(2) 0.8470(2) 0.1351(2) 0.0264(18) Uani 1 1 d U . .
N11 N 0.7491(2) 0.8854(2) 0.1252(2) 0.0304(19) Uani 1 1 d U . .
N12 N 0.7420(2) 0.8833(2) 0.1834(2) 0.0299(18) Uani 1 1 d U . .
N13 N 0.6581(2) 1.2461(2) -0.0383(2) 0.0224(17) Uani 1 1 d U . .
N14 N 0.6717(2) 1.2530(2) -0.0721(2) 0.0278(18) Uani 1 1 d U . .
N15 N 0.6106(2) 1.2402(2) -0.0750(2) 0.0190(15) Uani 1 1 d U . .
N16 N 0.2886(2) 1.2287(2) -0.0217(2) 0.0316(19) Uani 1 1 d U . .
N17 N 0.2932(3) 1.2681(2) -0.0202(2) 0.0334(19) Uani 1 1 d U . .
N18 N 0.3383(2) 1.2434(2) -0.0521(2) 0.0261(17) Uani 1 1 d U . .
N19 N 0.7397(2) 0.7941(2) -0.3781(2) 0.0240(17) Uani 1 1 d U . .
N20 N 0.7783(2) 0.7916(2) -0.3791(2) 0.0214(16) Uani 1 1 d U . .
N21 N 0.7641(2) 0.8361(2) -0.3397(2) 0.0233(16) Uani 1 1 d U . .
N22 N 0.7553(3) 0.8863(2) -0.0250(3) 0.034(2) Uani 1 1 d U . .
N23 N 0.7566(2) 0.8484(2) -0.0364(2) 0.0249(17) Uani 1 1 d U . .
N24 N 0.7604(2) 0.8847(2) -0.0823(2) 0.0273(17) Uani 1 1 d U . .
N25 N 1.1596(2) 0.7566(2) 0.1366(2) 0.0251(17) Uani 1 1 d U . .
N26 N 1.1754(2) 0.7596(3) 0.1695(3) 0.038(2) Uani 1 1 d U . .
N27 N 1.1140(2) 0.7646(2) 0.1743(2) 0.0302(17) Uani 1 1 d U . .
N28 N 0.7929(2) 0.7351(2) 0.1205(2) 0.0262(18) Uani 1 1 d U . .
N29 N 0.7892(2) 0.7747(2) 0.1212(2) 0.0271(18) Uani 1 1 d U . .
N30 N 0.8391(2) 0.7597(2) 0.1509(2) 0.0267(17) Uani 1 1 d U . .
N31 N 0.8307(2) 1.2112(2) 0.0669(2) 0.0276(17) Uani 1 1 d U . .
N32 N 0.8352(2) 1.2147(2) 0.0306(2) 0.0259(16) Uani 1 1 d U . .
N33 N 0.8604(2) 1.1604(2) 0.0476(2) 0.0266(16) Uani 1 1 d U . .
N34 N 0.7929(4) 0.8344(3) 0.0314(3) 0.065(3) Uani 1 1 d DU . .
N35 N 0.7916(4) 0.8371(3) 0.0676(3) 0.065(3) Uani 1 1 d DU . .
N36 N 0.8339(3) 0.8792(3) 0.0495(4) 0.066(2) Uani 1 1 d U . .
O O 0.9444(8) 0.2242(9) 0.0187(8) 0.120(7) Uani 0.50 1 d PU . .
O0AA O 0.9486(6) 0.2699(6) 0.0855(6) 0.084(6) Uani 0.50 1 d PU . .
O1 O 0.72023(19) 1.23325(18) 0.04988(19) 0.0335(15) Uani 1 1 d U . .
O1AA O 0.9252(8) 0.2829(8) 0.0277(7) 0.114(7) Uani 0.50 1 d PU . .
H32A H 0.0225 0.0029 0.1520 0.171 Uiso 0.50 1 d PR . .
H34A H 0.7719 0.2494 0.1942 0.171 Uiso 0.50 1 d PR . .
H33A H 1.0128 0.3434 0.3113 0.171 Uiso 1 1 d R . .
H33B H 1.0058 0.3286 0.2761 0.171 Uiso 1 1 d R . .
O2 O 0.7500 0.7500 0.0511(4) 0.040(2) Uani 1 2 d SU . .
O3 O 0.7845(5) 0.3845(5) 0.0662(5) 0.165(5) Uani 1 1 d U . .
O4 O 0.7296(5) 0.4016(4) 0.0452(4) 0.140(4) Uani 1 1 d U . .
O5 O 0.7690(5) 0.3764(4) 0.0095(4) 0.137(4) Uani 1 1 d U . .
O6 O 0.7443(4) 0.3350(3) 0.0498(4) 0.096(3) Uani 1 1 d U . .
O7 O 0.6063(2) 0.4087(2) 0.1585(2) 0.055(2) Uani 1 1 d U . .
O8 O 0.6497(3) 0.3607(3) 0.1532(3) 0.091(3) Uani 1 1 d U . .
O9 O 0.6053(3) 0.3607(3) 0.2000(3) 0.067(3) Uani 1 1 d U . .
O10 O 0.6546(2) 0.4052(3) 0.1987(2) 0.061(2) Uani 1 1 d U . .
O11 O 0.8355(3) 0.9268(3) 0.2031(3) 0.066(3) Uani 1 1 d U . .
O12 O 0.8307(2) 0.8669(2) 0.1788(3) 0.061(2) Uani 1 1 d U . .
O13 O 0.8893(2) 0.8943(3) 0.1899(3) 0.060(2) Uani 1 1 d U . .
O14 O 0.8500(4) 0.9213(3) 0.1464(3) 0.094(3) Uani 1 1 d U . .
O15 O 0.8783(5) 0.5099(5) 0.3014(5) 0.041(2) Uani 0.50 1 d PU . .
O16 O 0.8597(4) 0.4941(4) 0.2687(4) 0.037(2) Uani 0.50 1 d PU . .
O17 O 0.8749(5) 0.4509(5) 0.3092(5) 0.067(4) Uani 0.50 1 d PU . .
O18 O 0.9183(4) 0.4963(4) 0.2980(6) 0.045(2) Uani 0.50 1 d PU . .
O19 O 0.9172(3) 0.3760(3) 0.1915(3) 0.088(3) Uani 1 1 d U . .
O20 O 0.8685(2) 0.3651(3) 0.1545(3) 0.064(3) Uani 1 1 d U . .
O21 O 0.9245(3) 0.3303(3) 0.1452(3) 0.073(3) Uani 1 1 d U . .
O22 O 0.8840(3) 0.3192(3) 0.1921(4) 0.103(4) Uani 1 1 d U . .
O23 O 0.8771(3) 0.6568(3) 0.1477(2) 0.062(2) Uani 1 1 d U . .
O24 O 0.8413(3) 0.6026(3) 0.1560(3) 0.072(3) Uani 1 1 d U . .
O26 O 0.8467(3) 0.6459(3) 0.2013(3) 0.086(3) Uani 1 1 d U . .
O27B O 0.7680(4) 0.7458(4) 0.1885(4) 0.116(4) Uani 1 1 d U . 2
O28 O 0.7503(3) 0.7830(3) 0.2407(4) 0.093(4) Uani 1 1 d U . .
O29 O 0.9616(4) 0.5138(4) 0.1351(4) 0.132(5) Uani 1 1 d U . .
O30 O 0.9911(3) 0.4687(3) 0.1079(3) 0.084(3) Uani 1 1 d U . .
O31 O 0.9157(5) 0.2267(5) 0.0647(5) 0.067(5) Uani 0.50 1 d PU . .
O32 O 0.0000 0.0000 0.1445(6) 0.101(6) Uani 1 2 d SU . .
O33 O 0.9986(3) 0.3241(2) 0.3012(3) 0.063(2) Uani 1 1 d U . .
O34 O 0.7500 0.2500 0.2060(3) 0.044(3) Uani 1 2 d SU . .
O35 O 0.8971(3) 0.6111(3) 0.1817(4) 0.095(4) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.067(4) 0.062(4) 0.060(4) 0.002(3) 0.003(4) -0.003(3)
C2 0.055(4) 0.050(4) 0.050(4) -0.001(3) 0.005(3) -0.007(3)
C3 0.049(4) 0.047(3) 0.045(4) 0.002(3) 0.005(3) 0.004(3)
C4 0.056(4) 0.060(4) 0.056(4) 0.008(3) -0.006(3) 0.001(3)
C5 0.053(4) 0.053(4) 0.054(4) 0.005(3) -0.004(3) 0.001(3)
C6 0.036(3) 0.040(3) 0.034(4) 0.004(3) 0.003(3) 0.005(3)
C7 0.042(4) 0.040(4) 0.035(4) -0.001(3) -0.002(3) 0.004(3)
C8 0.048(4) 0.042(4) 0.039(4) 0.007(3) -0.001(3) 0.007(3)
C9 0.039(4) 0.046(4) 0.037(4) 0.002(3) -0.001(3) 0.005(3)
C10 0.037(3) 0.041(3) 0.037(3) 0.003(3) 0.001(3) 0.006(3)
C11 0.038(4) 0.039(3) 0.039(4) 0.000(3) 0.001(3) -0.003(3)
C12 0.041(4) 0.038(3) 0.040(4) 0.004(3) -0.001(3) -0.002(3)
C13 0.033(3) 0.037(3) 0.027(3) 0.000(3) -0.004(3) 0.001(3)
C14 0.052(4) 0.056(4) 0.049(4) 0.012(3) 0.011(3) 0.008(3)
C15 0.054(4) 0.055(4) 0.051(4) 0.018(3) 0.010(3) 0.008(3)
C16 0.029(3) 0.032(3) 0.020(3) 0.001(3) -0.003(3) -0.001(3)
C17 0.037(4) 0.036(3) 0.028(4) -0.002(3) 0.003(3) 0.003(3)
C18 0.028(3) 0.030(3) 0.022(3) 0.001(3) 0.003(3) -0.001(3)
C19 0.025(3) 0.027(3) 0.025(3) 0.004(3) 0.003(3) 0.001(3)
C20 0.028(3) 0.030(3) 0.017(3) 0.001(3) 0.001(3) 0.005(3)
C21 0.025(3) 0.030(3) 0.030(4) -0.001(3) 0.000(3) -0.003(3)
C22 0.037(4) 0.033(3) 0.031(4) -0.006(3) 0.005(3) -0.002(3)
C23 0.045(4) 0.036(3) 0.031(4) 0.000(3) 0.005(3) 0.001(3)
C24 0.044(4) 0.047(4) 0.036(4) -0.002(3) -0.002(3) -0.003(3)
C25 0.040(4) 0.045(4) 0.035(4) 0.001(3) 0.002(3) -0.005(3)
C26 0.056(4) 0.042(4) 0.042(4) 0.003(3) 0.006(3) 0.006(3)
C27 0.046(4) 0.037(3) 0.027(4) 0.007(3) 0.000(3) 0.003(3)
C28 0.045(4) 0.039(4) 0.030(4) 0.003(3) -0.001(3) 0.004(3)
C29 0.035(3) 0.028(3) 0.030(4) -0.001(3) 0.001(3) 0.008(3)
C30 0.033(3) 0.028(3) 0.025(3) 0.001(3) 0.000(3) -0.003(3)
C31 0.040(4) 0.039(4) 0.033(4) 0.005(3) -0.002(3) 0.002(3)
C32 0.042(4) 0.036(3) 0.032(4) 0.001(3) 0.000(3) 0.006(3)
C33 0.025(3) 0.027(3) 0.027(4) 0.000(3) -0.004(3) 0.001(3)
C34 0.041(4) 0.028(3) 0.027(4) -0.001(3) 0.001(3) -0.002(3)
C35 0.020(3) 0.031(3) 0.021(3) 0.004(3) 0.002(3) -0.001(3)
C36 0.025(3) 0.033(3) 0.020(3) 0.003(3) -0.004(3) -0.002(3)
C37 0.017(3) 0.022(3) 0.024(3) 0.001(3) -0.005(3) -0.005(3)
C38 0.021(3) 0.027(3) 0.027(4) 0.002(3) 0.003(3) 0.000(3)
C39 0.027(3) 0.026(3) 0.026(4) -0.006(3) -0.003(3) -0.001(3)
C40 0.023(3) 0.025(3) 0.030(3) 0.000(3) -0.003(3) -0.002(3)
C41 0.019(3) 0.024(3) 0.027(4) 0.002(3) 0.001(3) 0.002(3)
C42 0.022(3) 0.021(3) 0.024(3) -0.002(3) -0.002(3) 0.001(3)
C43 0.026(3) 0.033(3) 0.029(4) -0.006(3) -0.003(3) 0.004(3)
C44 0.029(3) 0.034(3) 0.036(4) -0.002(3) -0.003(3) 0.000(3)
C45 0.037(4) 0.037(4) 0.050(4) 0.003(3) 0.001(3) 0.006(3)
C46 0.034(4) 0.037(3) 0.047(4) 0.008(3) 0.001(3) 0.001(3)
C47 0.022(3) 0.025(3) 0.033(3) 0.001(3) -0.003(3) -0.001(3)
C48 0.033(3) 0.027(3) 0.032(4) 0.000(3) -0.005(3) 0.002(3)
C49 0.024(3) 0.025(3) 0.024(3) -0.002(3) -0.005(3) 0.002(3)
C50 0.032(3) 0.030(3) 0.032(4) 0.003(3) -0.002(3) 0.005(3)
C51 0.030(3) 0.028(3) 0.032(4) 0.008(3) 0.001(3) -0.003(3)
C52 0.023(3) 0.029(3) 0.024(3) -0.002(3) -0.002(3) 0.002(3)
C53 0.024(3) 0.033(3) 0.024(3) -0.001(3) -0.001(3) 0.002(3)
C54 0.030(3) 0.032(3) 0.024(3) -0.002(3) 0.000(3) -0.001(3)
C55 0.033(3) 0.037(3) 0.029(4) 0.000(3) -0.006(3) 0.005(3)
C56 0.040(4) 0.045(4) 0.034(4) -0.002(3) -0.005(3) 0.004(3)
C57 0.045(3) 0.036(3) 0.030(4) 0.002(3) 0.002(3) 0.001(3)
C58 0.039(4) 0.032(3) 0.028(4) -0.005(3) 0.006(3) 0.005(3)
C59 0.032(3) 0.030(3) 0.024(4) 0.000(3) -0.001(3) 0.005(3)
C60 0.053(4) 0.041(4) 0.035(4) 0.000(3) 0.000(3) 0.000(3)
C61 0.040(3) 0.033(3) 0.030(3) -0.001(3) 0.003(3) -0.001(3)
C62 0.039(4) 0.037(3) 0.032(4) 0.000(3) 0.005(3) -0.004(3)
C63 0.028(3) 0.033(3) 0.023(3) -0.005(3) 0.000(3) -0.004(3)
C64 0.023(3) 0.031(3) 0.023(3) -0.002(3) 0.001(3) 0.000(3)
C65 0.038(4) 0.033(3) 0.029(4) -0.001(3) -0.004(3) -0.004(3)
C66 0.037(4) 0.036(3) 0.031(4) -0.006(3) 0.002(3) -0.003(3)
C67 0.043(4) 0.028(3) 0.029(4) -0.002(3) 0.003(3) 0.002(3)
C68 0.026(3) 0.024(3) 0.021(3) -0.005(3) 0.003(3) -0.002(3)
C69 0.028(3) 0.025(3) 0.019(3) -0.002(3) -0.001(3) -0.001(3)
C70 0.026(3) 0.031(3) 0.018(3) 0.000(3) 0.001(3) 0.001(3)
C71 0.037(3) 0.040(3) 0.030(3) 0.002(3) 0.002(3) 0.005(3)
C72 0.044(4) 0.046(4) 0.036(4) 0.003(3) -0.003(3) 0.011(3)
C73 0.051(4) 0.053(4) 0.045(4) 0.000(3) 0.005(3) 0.016(3)
C74 0.062(4) 0.057(4) 0.052(4) 0.000(3) 0.001(3) 0.016(3)
C75 0.066(4) 0.055(4) 0.048(4) -0.003(3) 0.002(3) 0.011(3)
C76 0.054(4) 0.045(4) 0.034(4) -0.001(3) -0.004(3) 0.011(3)
C77 0.072(4) 0.069(4) 0.062(4) 0.002(4) 0.003(4) 0.021(3)
C78 0.070(4) 0.062(4) 0.054(4) 0.003(3) -0.001(3) 0.017(3)
C79 0.068(4) 0.065(4) 0.053(4) -0.006(3) 0.004(3) 0.019(3)
C80 0.062(4) 0.058(4) 0.049(4) 0.001(3) 0.001(3) 0.018(3)
C81 0.067(4) 0.067(4) 0.055(4) -0.002(3) 0.001(3) 0.021(3)
C82 0.077(4) 0.075(4) 0.070(5) 0.002(4) 0.001(4) 0.012(4)
C83 0.071(4) 0.075(4) 0.068(4) 0.002(4) 0.003(4) 0.015(4)
C84 0.072(4) 0.073(4) 0.055(4) 0.010(3) 0.004(4) 0.018(4)
C85 0.072(4) 0.069(4) 0.062(4) -0.012(4) 0.000(4) 0.014(4)
C86 0.037(4) 0.050(4) 0.034(4) 0.000(3) 0.000(3) 0.001(3)
C87 0.027(3) 0.026(3) 0.021(3) 0.001(3) -0.004(3) 0.005(3)
C88 0.020(3) 0.024(3) 0.021(3) 0.003(3) -0.001(3) 0.001(3)
C89 0.021(3) 0.028(3) 0.031(4) 0.000(3) 0.002(3) 0.000(3)
C90 0.031(3) 0.033(3) 0.035(4) -0.002(3) 0.002(3) 0.000(3)
C91 0.021(3) 0.028(3) 0.029(3) -0.001(3) 0.002(3) 0.001(3)
C92 0.024(3) 0.029(3) 0.030(4) -0.006(3) -0.002(3) -0.001(3)
C93 0.032(3) 0.031(3) 0.029(4) -0.001(3) 0.000(3) 0.004(3)
C94 0.030(4) 0.040(4) 0.038(4) -0.004(3) 0.003(3) -0.002(3)
C95 0.027(3) 0.038(3) 0.031(3) -0.006(3) 0.003(3) 0.002(3)
C96 0.030(3) 0.034(3) 0.038(4) 0.003(3) 0.004(3) -0.004(3)
C97 0.033(4) 0.036(3) 0.040(4) 0.007(3) 0.003(3) -0.002(3)
C98 0.025(3) 0.027(3) 0.027(3) 0.001(3) -0.004(3) -0.002(3)
C99 0.030(3) 0.025(3) 0.026(4) 0.001(3) -0.001(3) -0.002(3)
C100 0.033(3) 0.034(3) 0.031(4) 0.001(3) 0.000(3) 0.002(3)
C101 0.025(3) 0.023(3) 0.031(4) 0.005(3) 0.001(3) 0.002(3)
C102 0.032(3) 0.025(3) 0.027(4) -0.004(3) -0.004(3) 0.003(3)
Cl 0.078(3) 0.092(3) 0.085(4) 0.016(3) 0.000(4) 0.006(3)
Cl1 0.095(2) 0.0342(14) 0.105(2) -0.003(2) 0.010(2) 0.0007(16)
Cl2 0.0362(14) 0.0679(18) 0.0472(16) 0.0208(15) -0.0012(14) 0.0044(14)
Cl3 0.0421(15) 0.0395(14) 0.0490(18) 0.0010(13) -0.0108(14) -0.0055(12)
Cl4 0.0205(18) 0.051(2) 0.036(2) 0.002(3) 0.001(2) 0.008(2)
Cl5 0.0400(15) 0.0371(14) 0.0580(19) 0.0084(13) 0.0003(15) 0.0029(12)
Cl6 0.095(2) 0.0429(16) 0.0431(17) -0.0108(13) 0.0131(19) -0.0231(17)
Cl7 0.069(3) 0.046(2) 0.034(2) 0.000 0.000 0.0014(18)
Cl8 0.054(2) 0.0334(18) 0.036(2) 0.000 0.000 -0.0006(16)
Cu1 0.0258(6) 0.0343(6) 0.0121(7) -0.0026(5) -0.0054(5) 0.0070(5)
Cu2 0.0338(7) 0.0294(6) 0.0185(8) 0.0025(5) 0.0048(6) 0.0155(5)
Cu3 0.0366(7) 0.0263(6) 0.0200(8) -0.0089(5) -0.0031(6) 0.0074(5)
Cu4 0.0273(7) 0.0449(7) 0.0151(7) 0.0096(5) 0.0058(6) 0.0147(5)
N1 0.073(4) 0.063(4) 0.060(4) -0.001(3) 0.003(3) 0.001(3)
N2 0.064(4) 0.053(4) 0.034(4) 0.000(3) 0.004(3) -0.003(3)
N3 0.054(3) 0.051(3) 0.045(3) -0.001(3) 0.006(3) 0.001(3)
N4 0.034(3) 0.027(3) 0.021(3) -0.003(3) -0.001(3) 0.006(3)
N5 0.036(3) 0.032(3) 0.019(3) -0.004(3) -0.005(3) 0.007(3)
N6 0.029(3) 0.029(3) 0.020(3) -0.001(3) -0.001(3) 0.005(2)
N7 0.023(3) 0.026(3) 0.016(3) 0.000(2) 0.001(3) 0.000(3)
N8 0.029(3) 0.031(3) 0.025(3) 0.004(3) 0.004(3) 0.002(3)
N9 0.024(3) 0.025(3) 0.023(3) 0.001(3) 0.009(3) -0.001(2)
N10 0.027(3) 0.027(3) 0.026(3) 0.000(3) -0.001(3) 0.001(3)
N11 0.038(3) 0.029(3) 0.023(3) 0.003(3) 0.000(3) -0.004(3)
N12 0.034(3) 0.030(3) 0.025(3) -0.003(3) 0.002(3) -0.002(3)
N13 0.018(3) 0.029(3) 0.021(3) 0.003(3) -0.001(3) -0.005(3)
N14 0.023(3) 0.037(3) 0.023(3) 0.003(3) -0.002(3) -0.007(3)
N15 0.014(3) 0.024(3) 0.018(3) 0.003(2) -0.003(3) -0.001(2)
N16 0.034(3) 0.030(3) 0.031(3) 0.005(3) -0.001(3) 0.001(3)
N17 0.037(3) 0.032(3) 0.032(3) 0.004(3) 0.000(3) 0.002(3)
N18 0.026(3) 0.026(3) 0.026(3) 0.002(3) -0.001(3) 0.004(3)
N19 0.024(3) 0.026(3) 0.021(3) 0.000(3) 0.000(3) -0.001(3)
N20 0.021(3) 0.027(3) 0.016(3) -0.001(2) 0.001(3) 0.004(3)
N21 0.024(3) 0.026(3) 0.021(3) 0.000(2) -0.002(3) 0.002(3)
N22 0.046(3) 0.028(3) 0.029(3) -0.001(3) 0.001(3) 0.003(3)
N23 0.029(3) 0.024(3) 0.022(3) 0.001(3) 0.000(3) 0.003(3)
N24 0.032(3) 0.029(3) 0.021(3) -0.004(3) 0.000(3) 0.002(3)
N25 0.025(3) 0.032(3) 0.019(3) 0.005(3) 0.003(3) 0.005(3)
N26 0.028(3) 0.053(3) 0.035(4) 0.001(3) 0.003(3) 0.003(3)
N27 0.028(3) 0.036(3) 0.027(3) 0.003(3) -0.001(3) 0.003(3)
N28 0.032(3) 0.024(3) 0.023(3) 0.000(3) -0.001(3) -0.002(3)
N29 0.033(3) 0.022(3) 0.026(3) -0.003(3) 0.000(3) 0.000(3)
N30 0.027(3) 0.025(3) 0.028(3) 0.004(3) -0.002(3) 0.002(3)
N31 0.031(3) 0.036(3) 0.016(3) -0.004(3) 0.001(3) 0.003(3)
N32 0.026(3) 0.037(3) 0.015(3) -0.002(3) 0.003(3) -0.001(3)
N33 0.026(3) 0.032(3) 0.022(3) -0.003(3) 0.002(3) 0.000(2)
N34 0.079(4) 0.063(4) 0.053(4) -0.003(3) 0.001(3) 0.014(3)
N35 0.077(4) 0.066(4) 0.053(4) -0.002(3) 0.000(3) 0.022(3)
N36 0.072(4) 0.066(4) 0.061(4) 0.006(3) 0.001(3) 0.011(3)
O 0.128(10) 0.117(10) 0.114(10) 0.004(8) 0.008(8) 0.008(8)
O0AA 0.092(8) 0.090(8) 0.070(8) 0.016(7) -0.010(7) -0.014(7)
O1 0.041(3) 0.039(3) 0.020(3) 0.001(3) -0.005(3) -0.001(3)
O1AA 0.118(10) 0.118(10) 0.107(10) 0.010(8) -0.003(8) 0.012(8)
O2 0.047(4) 0.045(4) 0.028(4) 0.000 0.000 0.003(4)
O3 0.147(7) 0.163(8) 0.183(8) -0.018(7) -0.028(6) -0.020(6)
O4 0.179(7) 0.106(6) 0.134(7) -0.007(6) -0.005(6) 0.065(6)
O5 0.170(8) 0.117(7) 0.125(6) 0.000(6) 0.038(6) -0.005(6)
O6 0.126(7) 0.067(4) 0.093(6) -0.012(5) 0.014(5) 0.016(5)
O7 0.037(4) 0.055(4) 0.072(5) 0.000(4) 0.016(4) 0.016(4)
O8 0.085(6) 0.102(6) 0.086(6) -0.038(5) -0.016(5) 0.046(5)
O9 0.073(5) 0.058(5) 0.069(5) 0.015(4) -0.017(5) -0.022(4)
O10 0.060(5) 0.068(5) 0.055(5) -0.002(4) -0.012(4) -0.019(4)
O11 0.068(5) 0.059(5) 0.072(6) -0.012(4) -0.005(5) 0.012(4)
O12 0.048(4) 0.045(4) 0.090(6) -0.021(4) 0.000(4) -0.013(4)
O13 0.043(4) 0.080(5) 0.058(5) -0.016(4) 0.008(4) -0.014(4)
O14 0.118(7) 0.093(6) 0.070(6) 0.016(5) -0.032(5) -0.008(5)
O15 0.036(4) 0.046(4) 0.042(4) 0.002(3) -0.006(3) 0.002(3)
O16 0.032(4) 0.046(4) 0.033(4) -0.007(3) -0.001(3) 0.003(3)
O17 0.060(7) 0.057(5) 0.085(8) 0.013(6) 0.004(6) 0.004(5)
O18 0.035(3) 0.054(4) 0.045(4) 0.007(3) 0.002(3) 0.000(3)
O19 0.105(6) 0.070(5) 0.089(6) -0.009(5) -0.039(5) 0.000(5)
O20 0.051(5) 0.075(5) 0.066(5) 0.002(4) -0.027(4) 0.007(4)
O21 0.066(5) 0.075(5) 0.078(6) -0.008(5) 0.002(5) 0.012(4)
O22 0.088(6) 0.086(6) 0.135(7) 0.028(6) 0.032(6) 0.009(5)
O23 0.085(5) 0.059(5) 0.043(5) 0.000(4) -0.002(4) 0.013(4)
O24 0.081(5) 0.065(5) 0.070(5) -0.012(4) -0.015(5) -0.002(4)
O26 0.108(6) 0.073(5) 0.078(6) -0.011(5) 0.017(5) -0.002(5)
O27B 0.121(5) 0.120(5) 0.106(5) -0.001(4) 0.020(4) 0.002(4)
O28 0.126(7) 0.067(5) 0.085(7) -0.005(5) -0.018(5) -0.004(5)
O29 0.116(7) 0.149(8) 0.131(8) -0.009(7) 0.022(7) 0.013(6)
O30 0.126(6) 0.049(5) 0.077(6) -0.012(4) -0.024(5) 0.003(5)
O31 0.065(7) 0.068(7) 0.069(8) 0.003(6) 0.020(7) -0.024(6)
O32 0.094(9) 0.111(9) 0.097(9) 0.000 0.000 -0.007(7)
O33 0.085(5) 0.044(4) 0.060(5) -0.013(5) -0.009(4) 0.000(4)
O34 0.028(5) 0.072(6) 0.032(6) 0.000 0.000 0.014(5)
O35 0.091(6) 0.085(6) 0.109(7) -0.015(5) -0.029(6) -0.021(5)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.335(17) . ?
C1 N3 1.378(17) . ?
C2 N3 1.285(16) . ?
C2 N2 1.307(15) . ?
C3 C8 1.359(16) . ?
C3 C4 1.398(17) . ?
C3 N3 1.456(15) . ?
C4 C5 1.388(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(15) . ?
C6 C9 1.505(14) . ?
C7 C8 1.374(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.526(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.294(15) . ?
C10 C15 1.415(16) . ?
C11 C12 1.390(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(16) . ?
C13 N6 1.390(12) . ?
C14 C15 1.342(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.329(13) . ?
C16 N6 1.366(13) . ?
C16 H16 0.9300 . ?
C17 N5 1.279(13) . ?
C17 N6 1.365(13) . ?
C17 H17 0.9300 . ?
C18 N7 1.282(12) . ?
C18 N9 1.367(12) . ?
C18 H18 0.9300 . ?
C19 N8 1.294(12) . ?
C19 N9 1.361(12) . ?
C19 H19 0.9300 . ?
C20 C25 1.376(15) . ?
C20 C21 1.389(14) . ?
C20 N9 1.452(13) . ?
C21 C22 1.366(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(16) . ?
C23 C26 1.515(16) . ?
C24 C25 1.432(16) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.515(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.376(15) . ?
C27 C28 1.384(15) . ?
C28 C29 1.387(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(15) . ?
C30 N12 1.411(14) . ?
C31 C32 1.392(15) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N12 1.313(13) . ?
C33 N10 1.375(14) . ?
C33 H33 0.9300 . ?
C34 N11 1.322(14) . ?
C34 N12 1.379(14) . ?
C34 H34 0.9300 . ?
C35 N15 1.303(13) . ?
C35 N13 1.338(12) . ?
C35 H35 0.9300 . ?
C36 N14 1.309(13) . ?
C36 N15 1.385(12) . ?
C36 H36 0.9300 . ?
C37 C42 1.367(14) . ?
C37 C38 1.386(13) . ?
C37 N15 1.446(11) . ?
C38 C39 1.337(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.452(15) . ?
C40 C43 1.521(13) . ?
C41 C42 1.366(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.503(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.355(14) . ?
C44 C45 1.402(15) . ?
C45 C46 1.389(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(15) . ?
C47 N18 1.419(13) . ?
C48 C49 1.392(15) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 N17 1.315(13) . ?
C50 N18 1.351(13) . ?
C50 H50 0.9300 . ?
C51 N16 1.303(13) . ?
C51 N18 1.331(12) . ?
C51 H51 0.9300 . ?
C52 N19 1.314(12) . ?
C52 N21 1.384(12) . ?
C52 H52 0.9300 . ?
C53 N21 1.347(12) . ?
C53 N20 1.359(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.378(14) . ?
C54 C59 1.371(14) . ?
C54 N21 1.414(13) . ?
C55 C56 1.361(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.405(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.327(16) . ?
C57 C60 1.496(15) . ?
C58 C59 1.372(14) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.544(15) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C66 1.367(15) . ?
C61 C62 1.400(15) . ?
C62 C63 1.370(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.347(15) . ?
C64 N24 1.461(13) . ?
C65 C66 1.382(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 N22 1.265(14) . ?
C67 N24 1.339(14) . ?
C67 H67 0.9300 . ?
C68 N23 1.245(13) . ?
C68 N24 1.386(12) . ?
C68 H68 0.9300 . ?
C69 N33 1.348(12) . ?
C69 N32 1.353(12) . ?
C69 H69 0.9300 . ?
C70 N31 1.323(12) . ?
C70 N33 1.336(12) . ?
C70 H70 0.9300 . ?
C71 C76 1.388(15) . ?
C71 C72 1.377(15) . ?
C71 N33 1.456(12) . ?
C72 C73 1.372(15) . ?
C72 H72 0.9300 . ?
C73 C74 1.405(18) . ?
C73 H73 0.9300 . ?
C74 C75 1.414(19) . ?
C74 C77 1.525(17) . ?
C75 C76 1.377(16) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.49(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.342(18) . ?
C78 C83 1.460(19) . ?
C79 C80 1.353(19) . ?
C79 H79 0.9300 . ?
C80 C81 1.398(18) . ?
C80 H80 0.9300 . ?
C81 C82 1.37(2) . ?
C81 N36 1.446(18) . ?
C82 C83 1.32(2) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 N36 1.303(18) . ?
C84 N35 1.291(19) . ?
C84 H84 0.9300 . ?
C85 N34 1.241(19) . ?
C85 N36 1.379(19) . ?
C85 H85 0.9300 . ?
C86 N27 1.331(14) . ?
C86 N26 1.334(14) . ?
C86 H86 0.9300 . ?
C87 N25 1.286(13) . ?
C87 N27 1.371(14) . ?
C87 H87 0.9300 . ?
C88 C89 1.362(14) . ?
C88 C93 1.370(14) . ?
C88 N27 1.432(12) . ?
C89 C90 1.428(14) . ?
C89 H89 0.9300 . ?
C90 C91 1.464(14) . ?
C90 H90 0.9300 . ?
C91 C92 1.348(15) . ?
C91 C94 1.538(14) . ?
C92 C93 1.423(15) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 C95 1.563(15) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.359(15) . ?
C95 C100 1.369(15) . ?
C96 C97 1.389(15) . ?
C96 H96 0.9300 . ?
C97 C98 1.391(14) . ?
C97 H97 0.9300 . ?
C98 C99 1.410(14) . ?
C98 N30 1.457(13) . ?
C99 C100 1.386(15) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 N29 1.301(13) . ?
C101 N30 1.348(12) . ?
C101 H101 0.9300 . ?
C102 N28 1.288(13) . ?
C102 N30 1.356(12) . ?
C102 H102 0.9300 . ?
Cl O31 1.294(18) . ?
Cl O1AA 1.48(3) . ?
Cl O 1.46(3) . ?
Cl O0AA 1.59(2) . ?
Cl1 O4 1.261(13) . ?
Cl1 O6 1.389(10) . ?
Cl1 O3 1.387(17) . ?
Cl1 O5 1.553(16) . ?
Cl2 O8 1.342(10) . ?
Cl2 O7 1.412(9) . ?
Cl2 O9 1.422(10) . ?
Cl2 O10 1.506(9) . ?
Cl3 O14 1.362(11) . ?
Cl3 O13 1.421(9) . ?
Cl3 O12 1.426(8) . ?
Cl3 O11 1.437(9) . ?
Cl4 O15 0.695(15) . ?
Cl4 O16 1.355(16) . ?
Cl4 O18 1.426(14) . ?
Cl4 O17 1.410(18) . ?
Cl5 O19 1.348(10) . ?
Cl5 O22 1.401(12) . ?
Cl5 O20 1.411(9) . ?
Cl5 O21 1.485(10) . ?
Cl6 O35 1.206(12) . ?
Cl6 O23 1.411(9) . ?
Cl6 O24 1.459(10) . ?
Cl6 O26 1.477(11) . ?
Cl7 O27B 1.369(13) 14_665 ?
Cl7 O27B 1.369(13) . ?
Cl7 O28 1.378(12) . ?
Cl7 O28 1.378(12) 14_665 ?
Cl8 O30 1.398(10) 2_765 ?
Cl8 O30 1.398(10) . ?
Cl8 O29 1.461(15) 2_765 ?
Cl8 O29 1.461(15) . ?
Cu1 N13 1.993(9) . ?
Cu1 N7 2.028(8) 10_674 ?
Cu1 O1 2.036(7) . ?
Cu1 N32 2.043(8) 14_675 ?
Cu1 N2 2.330(10) . ?
Cu1 N8 2.522(8) 5_554 ?
Cu1 Cu4 3.4124(14) 13_455 ?
Cu2 N34 1.991(13) . ?
Cu2 N17 2.054(9) 13_545 ?
Cu2 N5 2.111(8) . ?
Cu2 N23 2.157(9) . ?
Cu2 N16 2.163(9) 2_675 ?
Cu2 O2 2.604(10) . ?
Cu3 N29 1.962(8) . ?
Cu3 N4 2.003(8) . ?
Cu3 N10 2.059(9) . ?
Cu3 N35 2.189(14) . ?
Cu3 N28 2.218(8) 14_665 ?
Cu3 O2 2.569(10) . ?
Cu4 N20 1.964(7) 6_765 ?
Cu4 N31 1.967(8) 2_775 ?
Cu4 O1 1.995(7) 13_545 ?
Cu4 N25 2.020(9) . ?
Cu4 N19 2.541(8) 9 ?
Cu4 N1 2.538(12) 13_545 ?
Cu4 Cu1 3.4124(14) 13_545 ?
N1 N2 1.398(14) . ?
N1 Cu4 2.538(12) 13_455 ?
N4 N5 1.366(10) . ?
N7 N8 1.381(11) . ?
N7 Cu1 2.028(8) 10_675 ?
N8 Cu1 2.522(8) 5_545 ?
N10 N11 1.389(11) . ?
N13 N14 1.385(12) . ?
N16 N17 1.378(12) . ?
N16 Cu2 2.163(9) 2_675 ?
N17 Cu2 2.054(9) 13_455 ?
N19 N20 1.375(10) . ?
N19 Cu4 2.541(8) 9_454 ?
N20 Cu4 1.964(7) 6_764 ?
N22 N23 1.386(11) . ?
N25 N26 1.370(13) . ?
N28 N29 1.381(11) . ?
N28 Cu3 2.218(8) 14_665 ?
N31 N32 1.386(10) . ?
N31 Cu4 1.967(8) 2_775 ?
N32 Cu1 2.043(8) 14_675 ?
N34 N35 1.372(12) . ?
O1 Cu4 1.995(7) 13_455 ?
O2 Cu3 2.569(10) 14_665 ?
O2 Cu2 2.604(10) 14_665 ?
O15 O18 1.51(2) . ?
O15 O16 1.50(2) . ?
O27B O27B 1.31(3) 14_665 ?
O32 H32A 0.8564 . ?
O33 H33A 0.9193 . ?
O33 H33B 0.9931 . ?
O34 H34A 0.8977 . ?

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
N1 C1 N3 110.4(13) . . ?
N3 C2 N2 115.2(12) . . ?
C8 C3 C4 120.5(11) . . ?
C8 C3 N3 122.9(11) . . ?
C4 C3 N3 116.3(11) . . ?
C5 C4 C3 115.6(12) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.2 . . ?
C6 C5 C4 125.7(12) . . ?
C6 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C5 C6 C7 115.5(11) . . ?
C5 C6 C9 121.0(10) . . ?
C7 C6 C9 123.3(10) . . ?
C8 C7 C6 122.1(11) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C3 C8 C7 120.5(11) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C6 C9 C10 115.9(9) . . ?
C6 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C6 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C15 116.1(10) . . ?
C11 C10 C9 123.0(10) . . ?
C15 C10 C9 120.9(10) . . ?
C10 C11 C12 124.8(11) . . ?
C10 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C13 C12 C11 118.9(10) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 115.4(10) . . ?
C14 C13 N6 121.6(10) . . ?
C12 C13 N6 122.9(10) . . ?
C15 C14 C13 124.1(12) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C14 C15 C10 119.5(11) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
N4 C16 N6 108.6(9) . . ?
N4 C16 H16 125.7 . . ?
N6 C16 H16 125.7 . . ?
N5 C17 N6 110.6(10) . . ?
N5 C17 H17 124.7 . . ?
N6 C17 H17 124.7 . . ?
N7 C18 N9 107.6(9) . . ?
N7 C18 H18 126.2 . . ?
N9 C18 H18 126.2 . . ?
N8 C19 N9 110.1(8) . . ?
N8 C19 H19 124.9 . . ?
N9 C19 H19 124.9 . . ?
C25 C20 C21 120.0(10) . . ?
C25 C20 N9 119.6(9) . . ?
C21 C20 N9 120.3(9) . . ?
C22 C21 C20 119.5(10) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.6(10) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 119.9(11) . . ?
C22 C23 C26 121.5(10) . . ?
C24 C23 C26 118.6(11) . . ?
C23 C24 C25 117.3(11) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C20 C25 C24 121.5(11) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C23 116.6(9) . . ?
C27 C26 H26A 108.1 . . ?
C23 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C23 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C32 C27 C28 118.8(11) . . ?
C32 C27 C26 118.5(10) . . ?
C28 C27 C26 122.8(10) . . ?
C27 C28 C29 121.5(11) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 118.8(10) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 120.5(10) . . ?
C29 C30 N12 120.2(9) . . ?
C31 C30 N12 119.3(10) . . ?
C30 C31 C32 118.6(10) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C31 121.7(10) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
N12 C33 N10 111.7(9) . . ?
N12 C33 H33 124.2 . . ?
N10 C33 H33 124.2 . . ?
N11 C34 N12 110.2(9) . . ?
N11 C34 H34 124.9 . . ?
N12 C34 H34 124.9 . . ?
N15 C35 N13 112.4(9) . . ?
N15 C35 H35 123.8 . . ?
N13 C35 H35 123.8 . . ?
N14 C36 N15 111.1(9) . . ?
N14 C36 H36 124.5 . . ?
N15 C36 H36 124.5 . . ?
C42 C37 C38 121.6(9) . . ?
C42 C37 N15 118.9(9) . . ?
C38 C37 N15 119.4(9) . . ?
C39 C38 C37 118.2(9) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 C40 123.8(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C41 117.1(9) . . ?
C39 C40 C43 122.7(10) . . ?
C41 C40 C43 120.1(9) . . ?
C42 C41 C40 118.6(10) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C37 C42 C41 120.5(10) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C40 116.6(10) . . ?
C44 C43 H43A 108.2 . . ?
C40 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C40 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C49 C44 C45 116.6(10) . . ?
C49 C44 C43 123.4(10) . . ?
C45 C44 C43 119.9(10) . . ?
C46 C45 C44 123.3(10) . . ?
C46 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C45 C46 C47 117.5(11) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
C46 C47 C48 120.5(10) . . ?
C46 C47 N18 119.3(9) . . ?
C48 C47 N18 120.2(9) . . ?
C49 C48 C47 119.6(9) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C44 C49 C48 122.4(10) . . ?
C44 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
N17 C50 N18 109.9(9) . . ?
N17 C50 H50 125.1 . . ?
N18 C50 H50 125.1 . . ?
N16 C51 N18 110.8(9) . . ?
N16 C51 H51 124.6 . . ?
N18 C51 H51 124.6 . . ?
N19 C52 N21 111.6(8) . . ?
N19 C52 H52 124.2 . . ?
N21 C52 H52 124.2 . . ?
N21 C53 N20 109.1(8) . . ?
N21 C53 H53 125.5 . . ?
N20 C53 H53 125.5 . . ?
C55 C54 C59 121.5(10) . . ?
C55 C54 N21 117.9(9) . . ?
C59 C54 N21 120.5(9) . . ?
C54 C55 C56 116.0(10) . . ?
C54 C55 H55 122.0 . . ?
C56 C55 H55 122.0 . . ?
C55 C56 C57 124.9(11) . . ?
C55 C56 H56 117.6 . . ?
C57 C56 H56 117.6 . . ?
C58 C57 C56 114.9(10) . . ?
C58 C57 C60 122.5(10) . . ?
C56 C57 C60 122.5(11) . . ?
C57 C58 C59 124.1(10) . . ?
C57 C58 H58 117.9 . . ?
C59 C58 H58 117.9 . . ?
C58 C59 C54 118.3(10) . . ?
C58 C59 H59 120.8 . . ?
C54 C59 H59 120.8 . . ?
C57 C60 C61 116.3(9) . . ?
C57 C60 H60A 108.2 . . ?
C61 C60 H60A 108.2 . . ?
C57 C60 H60B 108.2 . . ?
C61 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C66 C61 C62 117.3(10) . . ?
C66 C61 C60 122.2(10) . . ?
C62 C61 C60 120.5(10) . . ?
C63 C62 C61 121.1(10) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.9(10) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 121.7(10) . . ?
C65 C64 N24 120.6(9) . . ?
C63 C64 N24 117.7(9) . . ?
C64 C65 C66 118.7(10) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C61 C66 C65 122.2(11) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
N22 C67 N24 113.2(9) . . ?
N22 C67 H67 123.4 . . ?
N24 C67 H67 123.4 . . ?
N23 C68 N24 109.1(8) . . ?
N23 C68 H68 125.4 . . ?
N24 C68 H68 125.4 . . ?
N33 C69 N32 107.8(8) . . ?
N33 C69 H69 126.1 . . ?
N32 C69 H69 126.1 . . ?
N31 C70 N33 110.1(9) . . ?
N31 C70 H70 124.9 . . ?
N33 C70 H70 124.9 . . ?
C76 C71 C72 120.9(10) . . ?
C76 C71 N33 120.6(10) . . ?
C72 C71 N33 118.6(10) . . ?
C73 C72 C71 119.4(11) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 121.9(12) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 H73 119.0 . . ?
C73 C74 C75 116.3(11) . . ?
C73 C74 C77 123.9(13) . . ?
C75 C74 C77 119.5(13) . . ?
C76 C75 C74 121.1(12) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C71 C76 C75 119.2(11) . . ?
C71 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C78 C77 C74 117.9(12) . . ?
C78 C77 H77A 107.8 . . ?
C74 C77 H77A 107.8 . . ?
C78 C77 H77B 107.8 . . ?
C74 C77 H77B 107.8 . . ?
H77A C77 H77B 107.2 . . ?
C79 C78 C83 113.4(14) . . ?
C79 C78 C77 124.2(13) . . ?
C83 C78 C77 122.4(13) . . ?
C78 C79 C80 125.6(13) . . ?
C78 C79 H79 117.2 . . ?
C80 C79 H79 117.2 . . ?
C79 C80 C81 117.5(14) . . ?
C79 C80 H80 121.3 . . ?
C81 C80 H80 121.3 . . ?
C82 C81 C80 121.1(15) . . ?
C82 C81 N36 120.8(13) . . ?
C80 C81 N36 118.0(13) . . ?
C83 C82 C81 118.5(16) . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C82 C83 C78 123.6(15) . . ?
C82 C83 H83 118.2 . . ?
C78 C83 H83 118.2 . . ?
N36 C84 N35 116.5(16) . . ?
N36 C84 H84 121.7 . . ?
N35 C84 H84 121.7 . . ?
N34 C85 N36 117.4(16) . . ?
N34 C85 H85 121.3 . . ?
N36 C85 H85 121.3 . . ?
N27 C86 N26 111.4(11) . . ?
N27 C86 H86 124.3 . . ?
N26 C86 H86 124.3 . . ?
N25 C87 N27 110.2(9) . . ?
N25 C87 H87 124.9 . . ?
N27 C87 H87 124.9 . . ?
C89 C88 C93 120.9(9) . . ?
C89 C88 N27 119.2(9) . . ?
C93 C88 N27 119.9(9) . . ?
C88 C89 C90 124.1(10) . . ?
C88 C89 H89 118.0 . . ?
C90 C89 H89 118.0 . . ?
C89 C90 C91 114.2(10) . . ?
C89 C90 H90 122.9 . . ?
C91 C90 H90 122.9 . . ?
C92 C91 C90 120.0(9) . . ?
C92 C91 C94 127.0(9) . . ?
C90 C91 C94 113.0(9) . . ?
C91 C92 C93 123.4(10) . . ?
C91 C92 H92 118.3 . . ?
C93 C92 H92 118.3 . . ?
C88 C93 C92 117.4(10) . . ?
C88 C93 H93 121.3 . . ?
C92 C93 H93 121.3 . . ?
C91 C94 C95 108.5(9) . . ?
C91 C94 H94A 110.0 . . ?
C95 C94 H94A 110.0 . . ?
C91 C94 H94B 110.0 . . ?
C95 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
C96 C95 C100 121.2(10) . . ?
C96 C95 C94 122.0(10) . . ?
C100 C95 C94 116.5(10) . . ?
C95 C96 C97 121.4(10) . . ?
C95 C96 H96 119.3 . . ?
C97 C96 H96 119.3 . . ?
C96 C97 C98 118.1(10) . . ?
C96 C97 H97 121.0 . . ?
C98 C97 H97 121.0 . . ?
C97 C98 C99 119.9(10) . . ?
C97 C98 N30 119.8(9) . . ?
C99 C98 N30 120.1(8) . . ?
C100 C99 C98 119.8(9) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C95 C100 C99 119.1(10) . . ?
C95 C100 H100 120.5 . . ?
C99 C100 H100 120.5 . . ?
N29 C101 N30 109.3(8) . . ?
N29 C101 H101 125.3 . . ?
N30 C101 H101 125.3 . . ?
N28 C102 N30 110.8(8) . . ?
N28 C102 H102 124.6 . . ?
N30 C102 H102 124.6 . . ?
O31 Cl O1AA 121.2(15) . . ?
O31 Cl O 94.0(16) . . ?
O1AA Cl O 95.4(18) . . ?
O31 Cl O0AA 90.6(14) . . ?
O1AA Cl O0AA 101.7(15) . . ?
O Cl O0AA 156.7(15) . . ?
O4 Cl1 O6 127.3(10) . . ?
O4 Cl1 O3 111.5(11) . . ?
O6 Cl1 O3 113.5(10) . . ?
O4 Cl1 O5 97.9(10) . . ?
O6 Cl1 O5 100.9(9) . . ?
O3 Cl1 O5 98.7(11) . . ?
O8 Cl2 O7 111.7(6) . . ?
O8 Cl2 O9 117.9(7) . . ?
O7 Cl2 O9 107.4(5) . . ?
O8 Cl2 O10 108.9(6) . . ?
O7 Cl2 O10 103.9(5) . . ?
O9 Cl2 O10 105.9(6) . . ?
O14 Cl3 O13 115.3(7) . . ?
O14 Cl3 O12 115.2(7) . . ?
O13 Cl3 O12 109.9(6) . . ?
O14 Cl3 O11 104.4(7) . . ?
O13 Cl3 O11 105.6(5) . . ?
O12 Cl3 O11 105.4(6) . . ?
O15 Cl4 O16 88.1(18) . . ?
O15 Cl4 O18 82.9(18) . . ?
O16 Cl4 O18 116.2(11) . . ?
O15 Cl4 O17 158(2) . . ?
O16 Cl4 O17 105.9(11) . . ?
O18 Cl4 O17 104.7(10) . . ?
O19 Cl5 O22 113.5(8) . . ?
O19 Cl5 O20 109.8(6) . . ?
O22 Cl5 O20 103.2(7) . . ?
O19 Cl5 O21 114.0(7) . . ?
O22 Cl5 O21 106.9(7) . . ?
O20 Cl5 O21 108.8(6) . . ?
O35 Cl6 O23 111.0(8) . . ?
O35 Cl6 O24 113.2(7) . . ?
O23 Cl6 O24 105.8(6) . . ?
O35 Cl6 O26 116.5(9) . . ?
O23 Cl6 O26 107.3(6) . . ?
O24 Cl6 O26 102.2(7) . . ?
O27B Cl7 O27B 57.2(11) 14_665 . ?
O27B Cl7 O28 113.9(8) 14_665 . ?
O27B Cl7 O28 125.0(8) . . ?
O27B Cl7 O28 125.0(8) 14_665 14_665 ?
O27B Cl7 O28 113.9(8) . 14_665 ?
O28 Cl7 O28 112.3(11) . 14_665 ?
O30 Cl8 O30 108.1(11) 2_765 . ?
O30 Cl8 O29 97.2(8) 2_765 2_765 ?
O30 Cl8 O29 92.3(8) . 2_765 ?
O30 Cl8 O29 92.3(8) 2_765 . ?
O30 Cl8 O29 97.2(8) . . ?
O29 Cl8 O29 163.7(13) 2_765 . ?
N13 Cu1 N7 90.2(3) . 10_674 ?
N13 Cu1 O1 174.0(3) . . ?
N7 Cu1 O1 91.8(3) 10_674 . ?
N13 Cu1 N32 93.7(3) . 14_675 ?
N7 Cu1 N32 167.8(3) 10_674 14_675 ?
O1 Cu1 N32 85.5(3) . 14_675 ?
N13 Cu1 N2 92.2(3) . . ?
N7 Cu1 N2 100.7(3) 10_674 . ?
O1 Cu1 N2 81.8(3) . . ?
N32 Cu1 N2 90.7(3) 14_675 . ?
N13 Cu1 N8 92.7(3) . 5_554 ?
N7 Cu1 N8 82.8(3) 10_674 5_554 ?
O1 Cu1 N8 93.2(3) . 5_554 ?
N32 Cu1 N8 85.5(3) 14_675 5_554 ?
N2 Cu1 N8 173.9(3) . 5_554 ?
N13 Cu1 Cu4 144.3(2) . 13_455 ?
N7 Cu1 Cu4 121.8(2) 10_674 13_455 ?
O1 Cu1 Cu4 31.79(19) . 13_455 ?
N32 Cu1 Cu4 58.6(2) 14_675 13_455 ?
N2 Cu1 Cu4 68.3(3) . 13_455 ?
N8 Cu1 Cu4 105.7(2) 5_554 13_455 ?
N34 Cu2 N17 96.3(4) . 13_545 ?
N34 Cu2 N5 86.7(4) . . ?
N17 Cu2 N5 172.2(3) 13_545 . ?
N34 Cu2 N23 89.0(4) . . ?
N17 Cu2 N23 96.2(3) 13_545 . ?
N5 Cu2 N23 91.0(3) . . ?
N34 Cu2 N16 174.7(4) . 2_675 ?
N17 Cu2 N16 87.3(4) 13_545 2_675 ?
N5 Cu2 N16 89.2(3) . 2_675 ?
N23 Cu2 N16 94.4(3) . 2_675 ?
N34 Cu2 O2 93.9(4) . . ?
N17 Cu2 O2 84.7(3) 13_545 . ?
N5 Cu2 O2 87.9(3) . . ?
N23 Cu2 O2 176.8(3) . . ?
N16 Cu2 O2 82.5(3) 2_675 . ?
N29 Cu3 N4 173.8(4) . . ?
N29 Cu3 N10 95.5(3) . . ?
N4 Cu3 N10 90.1(3) . . ?
N29 Cu3 N35 91.1(4) . . ?
N4 Cu3 N35 86.4(4) . . ?
N10 Cu3 N35 91.1(4) . . ?
N29 Cu3 N28 89.2(3) . 14_665 ?
N4 Cu3 N28 92.5(3) . 14_665 ?
N10 Cu3 N28 97.6(3) . 14_665 ?
N35 Cu3 N28 171.3(4) . 14_665 ?
N29 Cu3 O2 85.8(3) . . ?
N4 Cu3 O2 88.7(3) . . ?
N10 Cu3 O2 177.0(2) . . ?
N35 Cu3 O2 91.6(4) . . ?
N28 Cu3 O2 79.7(3) 14_665 . ?
N20 Cu4 N31 174.5(3) 6_765 2_775 ?
N20 Cu4 O1 90.8(3) 6_765 13_545 ?
N31 Cu4 O1 86.8(3) 2_775 13_545 ?
N20 Cu4 N25 90.6(3) 6_765 . ?
N31 Cu4 N25 92.5(3) 2_775 . ?
O1 Cu4 N25 171.6(3) 13_545 . ?
N20 Cu4 N19 83.8(3) 6_765 9 ?
N31 Cu4 N19 91.8(3) 2_775 9 ?
O1 Cu4 N19 100.8(3) 13_545 9 ?
N25 Cu4 N19 87.6(3) . 9 ?
N20 Cu4 N1 93.4(3) 6_765 13_545 ?
N31 Cu4 N1 90.9(4) 2_775 13_545 ?
O1 Cu4 N1 78.1(3) 13_545 13_545 ?
N25 Cu4 N1 93.5(4) . 13_545 ?
N19 Cu4 N1 177.0(3) 9 13_545 ?
N20 Cu4 Cu1 118.8(2) 6_765 13_545 ?
N31 Cu4 Cu1 60.5(2) 2_775 13_545 ?
O1 Cu4 Cu1 32.52(19) 13_545 13_545 ?
N25 Cu4 Cu1 141.7(3) . 13_545 ?
N19 Cu4 Cu1 117.55(19) 9 13_545 ?
N1 Cu4 Cu1 62.9(3) 13_545 13_545 ?
C1 N1 N2 105.4(12) . . ?
C1 N1 Cu4 139.3(10) . 13_455 ?
N2 N1 Cu4 113.2(8) . 13_455 ?
C2 N2 N1 103.6(11) . . ?
C2 N2 Cu1 135.4(9) . . ?
N1 N2 Cu1 115.5(8) . . ?
C2 N3 C1 102.3(11) . . ?
C2 N3 C3 129.0(11) . . ?
C1 N3 C3 127.7(11) . . ?
C16 N4 N5 107.4(8) . . ?
C16 N4 Cu3 128.9(7) . . ?
N5 N4 Cu3 122.5(7) . . ?
C17 N5 N4 108.3(9) . . ?
C17 N5 Cu2 130.6(8) . . ?
N4 N5 Cu2 121.0(6) . . ?
C16 N6 C17 105.0(8) . . ?
C16 N6 C13 126.7(9) . . ?
C17 N6 C13 127.5(9) . . ?
C18 N7 N8 110.4(8) . . ?
C18 N7 Cu1 128.4(7) . 10_675 ?
N8 N7 Cu1 121.1(5) . 10_675 ?
C19 N8 N7 105.8(7) . . ?
C19 N8 Cu1 115.4(6) . 5_545 ?
N7 N8 Cu1 133.6(5) . 5_545 ?
C19 N9 C18 106.1(8) . . ?
C19 N9 C20 124.7(8) . . ?
C18 N9 C20 128.9(8) . . ?
C33 N10 N11 104.7(8) . . ?
C33 N10 Cu3 135.3(7) . . ?
N11 N10 Cu3 120.0(7) . . ?
C34 N11 N10 107.9(9) . . ?
C33 N12 C34 105.6(9) . . ?
C33 N12 C30 128.2(9) . . ?
C34 N12 C30 126.2(9) . . ?
C35 N13 N14 106.1(8) . . ?
C35 N13 Cu1 130.0(7) . . ?
N14 N13 Cu1 123.4(6) . . ?
C36 N14 N13 106.2(8) . . ?
C35 N15 C36 104.2(8) . . ?
C35 N15 C37 131.5(8) . . ?
C36 N15 C37 124.3(8) . . ?
C51 N16 N17 107.1(8) . . ?
C51 N16 Cu2 126.5(7) . 2_675 ?
N17 N16 Cu2 126.4(6) . 2_675 ?
C50 N17 N16 106.6(8) . . ?
C50 N17 Cu2 130.1(7) . 13_455 ?
N16 N17 Cu2 123.1(6) . 13_455 ?
C51 N18 C50 105.6(9) . . ?
C51 N18 C47 126.5(8) . . ?
C50 N18 C47 127.9(9) . . ?
C52 N19 N20 106.0(7) . . ?
C52 N19 Cu4 126.0(6) . 9_454 ?
N20 N19 Cu4 126.8(5) . 9_454 ?
C53 N20 N19 108.4(7) . . ?
C53 N20 Cu4 126.4(6) . 6_764 ?
N19 N20 Cu4 124.8(6) . 6_764 ?
C53 N21 C52 104.9(8) . . ?
C53 N21 C54 127.1(8) . . ?
C52 N21 C54 127.5(8) . . ?
C67 N22 N23 104.6(9) . . ?
C68 N23 N22 110.1(8) . . ?
C68 N23 Cu2 133.0(7) . . ?
N22 N23 Cu2 116.8(7) . . ?
C67 N24 C68 103.0(9) . . ?
C67 N24 C64 128.0(9) . . ?
C68 N24 C64 128.9(8) . . ?
C87 N25 N26 108.8(9) . . ?
C87 N25 Cu4 132.0(8) . . ?
N26 N25 Cu4 119.2(6) . . ?
C86 N26 N25 105.2(9) . . ?
C86 N27 C87 104.3(9) . . ?
C86 N27 C88 127.2(10) . . ?
C87 N27 C88 128.5(9) . . ?
C102 N28 N29 106.4(8) . . ?
C102 N28 Cu3 129.6(7) . 14_665 ?
N29 N28 Cu3 123.7(6) . 14_665 ?
C101 N29 N28 108.1(8) . . ?
C101 N29 Cu3 126.5(7) . . ?
N28 N29 Cu3 125.4(6) . . ?
C101 N30 C102 105.3(9) . . ?
C101 N30 C98 127.5(8) . . ?
C102 N30 C98 127.3(8) . . ?
C70 N31 N32 106.7(8) . . ?
C70 N31 Cu4 132.8(7) . 2_775 ?
N32 N31 Cu4 120.4(6) . 2_775 ?
C69 N32 N31 107.4(8) . . ?
C69 N32 Cu1 132.2(6) . 14_675 ?
N31 N32 Cu1 119.8(6) . 14_675 ?
C69 N33 C70 108.0(7) . . ?
C69 N33 C71 126.2(9) . . ?
C70 N33 C71 125.9(9) . . ?
C85 N34 N35 103.8(14) . . ?
C85 N34 Cu2 132.9(12) . . ?
N35 N34 Cu2 122.4(11) . . ?
C84 N35 N34 105.2(14) . . ?
C84 N35 Cu3 134.6(11) . . ?
N34 N35 Cu3 119.9(11) . . ?
C84 N36 C85 96.9(13) . . ?
C84 N36 C81 130.3(15) . . ?
C85 N36 C81 132.2(14) . . ?
Cu4 O1 Cu1 115.7(3) 13_455 . ?
Cu3 O2 Cu3 94.3(5) . 14_665 ?
Cu3 O2 Cu2 175.51(7) . 14_665 ?
Cu3 O2 Cu2 86.38(3) 14_665 14_665 ?
Cu3 O2 Cu2 86.38(3) . . ?
Cu3 O2 Cu2 175.51(7) 14_665 . ?
Cu2 O2 Cu2 93.3(5) 14_665 . ?
Cl4 O15 O18 69.8(17) . . ?
Cl4 O15 O16 64.3(16) . . ?
O18 O15 O16 103.4(15) . . ?
Cl4 O16 O15 27.5(6) . . ?
Cl4 O18 O15 27.2(6) . . ?
O27B O27B Cl7 61.4(6) 14_665 . ?
H33A O33 H33B 97.9 . . ?

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
C8 C3 C4 C5 -2.0(19) . . . . ?
N3 C3 C4 C5 -175.8(11) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 1.0(19) . . . . ?
C4 C5 C6 C9 175.8(12) . . . . ?
C5 C6 C7 C8 -1.1(17) . . . . ?
C9 C6 C7 C8 -175.7(10) . . . . ?
C4 C3 C8 C7 2.1(18) . . . . ?
N3 C3 C8 C7 175.4(11) . . . . ?
C6 C7 C8 C3 -0.4(18) . . . . ?
C5 C6 C9 C10 -46.1(16) . . . . ?
C7 C6 C9 C10 128.2(12) . . . . ?
C6 C9 C10 C11 137.0(12) . . . . ?
C6 C9 C10 C15 -39.5(17) . . . . ?
C15 C10 C11 C12 -3.0(19) . . . . ?
C9 C10 C11 C12 -179.5(11) . . . . ?
C10 C11 C12 C13 -6.9(19) . . . . ?
C11 C12 C13 C14 9.0(17) . . . . ?
C11 C12 C13 N6 -174.6(10) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
N6 C13 C14 C15 -178.2(12) . . . . ?
C13 C14 C15 C10 -8(2) . . . . ?
C11 C10 C15 C14 10.3(19) . . . . ?
C9 C10 C15 C14 -173.1(12) . . . . ?
C25 C20 C21 C22 4.5(15) . . . . ?
N9 C20 C21 C22 -179.6(9) . . . . ?
C20 C21 C22 C23 -0.9(16) . . . . ?
C21 C22 C23 C24 -0.2(17) . . . . ?
C21 C22 C23 C26 -179.5(10) . . . . ?
C22 C23 C24 C25 -2.1(17) . . . . ?
C26 C23 C24 C25 177.2(10) . . . . ?
C21 C20 C25 C24 -6.9(16) . . . . ?
N9 C20 C25 C24 177.1(10) . . . . ?
C23 C24 C25 C20 5.7(17) . . . . ?
C22 C23 C26 C27 111.1(13) . . . . ?
C24 C23 C26 C27 -68.3(15) . . . . ?
C23 C26 C27 C32 154.0(11) . . . . ?
C23 C26 C27 C28 -26.4(18) . . . . ?
C32 C27 C28 C29 3.8(17) . . . . ?
C26 C27 C28 C29 -175.8(11) . . . . ?
C27 C28 C29 C30 -3.3(17) . . . . ?
C28 C29 C30 C31 0.6(16) . . . . ?
C28 C29 C30 N12 -179.7(10) . . . . ?
C29 C30 C31 C32 1.3(16) . . . . ?
N12 C30 C31 C32 -178.3(10) . . . . ?
C28 C27 C32 C31 -1.8(17) . . . . ?
C26 C27 C32 C31 177.9(11) . . . . ?
C30 C31 C32 C27 -0.8(17) . . . . ?
C42 C37 C38 C39 4.1(14) . . . . ?
N15 C37 C38 C39 -177.9(8) . . . . ?
C37 C38 C39 C40 -1.5(15) . . . . ?
C38 C39 C40 C41 -2.6(15) . . . . ?
C38 C39 C40 C43 174.7(10) . . . . ?
C39 C40 C41 C42 4.3(14) . . . . ?
C43 C40 C41 C42 -173.0(9) . . . . ?
C38 C37 C42 C41 -2.3(14) . . . . ?
N15 C37 C42 C41 179.7(8) . . . . ?
C40 C41 C42 C37 -2.0(14) . . . . ?
C39 C40 C43 C44 163.0(9) . . . . ?
C41 C40 C43 C44 -19.8(14) . . . . ?
C40 C43 C44 C49 111.9(12) . . . . ?
C40 C43 C44 C45 -65.0(13) . . . . ?
C49 C44 C45 C46 1.3(18) . . . . ?
C43 C44 C45 C46 178.3(11) . . . . ?
C44 C45 C46 C47 0.5(18) . . . . ?
C45 C46 C47 C48 -2.1(17) . . . . ?
C45 C46 C47 N18 178.3(10) . . . . ?
C46 C47 C48 C49 2.1(16) . . . . ?
N18 C47 C48 C49 -178.4(9) . . . . ?
C45 C44 C49 C48 -1.4(16) . . . . ?
C43 C44 C49 C48 -178.3(10) . . . . ?
C47 C48 C49 C44 -0.2(16) . . . . ?
C59 C54 C55 C56 1.4(16) . . . . ?
N21 C54 C55 C56 178.3(10) . . . . ?
C54 C55 C56 C57 1.9(18) . . . . ?
C55 C56 C57 C58 -1.8(18) . . . . ?
C55 C56 C57 C60 -178.0(11) . . . . ?
C56 C57 C58 C59 -1.8(17) . . . . ?
C60 C57 C58 C59 174.4(10) . . . . ?
C57 C58 C59 C54 5.0(17) . . . . ?
C55 C54 C59 C58 -4.7(16) . . . . ?
N21 C54 C59 C58 178.5(9) . . . . ?
C58 C57 C60 C61 116.9(13) . . . . ?
C56 C57 C60 C61 -67.1(15) . . . . ?
C57 C60 C61 C66 -28.6(17) . . . . ?
C57 C60 C61 C62 151.2(11) . . . . ?
C66 C61 C62 C63 -1.1(16) . . . . ?
C60 C61 C62 C63 179.1(10) . . . . ?
C61 C62 C63 C64 -1.3(16) . . . . ?
C62 C63 C64 C65 3.2(16) . . . . ?
C62 C63 C64 N24 -177.9(9) . . . . ?
C63 C64 C65 C66 -2.7(16) . . . . ?
N24 C64 C65 C66 178.4(9) . . . . ?
C62 C61 C66 C65 1.6(16) . . . . ?
C60 C61 C66 C65 -178.5(10) . . . . ?
C64 C65 C66 C61 0.2(17) . . . . ?
C76 C71 C72 C73 -3.7(17) . . . . ?
N33 C71 C72 C73 176.4(10) . . . . ?
C71 C72 C73 C74 -1.3(19) . . . . ?
C72 C73 C74 C75 9(2) . . . . ?
C72 C73 C74 C77 -177.8(13) . . . . ?
C73 C74 C75 C76 -13(2) . . . . ?
C77 C74 C75 C76 173.6(13) . . . . ?
C72 C71 C76 C75 -0.2(18) . . . . ?
N33 C71 C76 C75 179.8(11) . . . . ?
C74 C75 C76 C71 9.0(19) . . . . ?
C73 C74 C77 C78 122.4(16) . . . . ?
C75 C74 C77 C78 -65.1(19) . . . . ?
C74 C77 C78 C79 -29(2) . . . . ?
C74 C77 C78 C83 150.8(14) . . . . ?
C83 C78 C79 C80 4(2) . . . . ?
C77 C78 C79 C80 -177.0(14) . . . . ?
C78 C79 C80 C81 1(2) . . . . ?
C79 C80 C81 C82 -4(2) . . . . ?
C79 C80 C81 N36 179.5(13) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
N36 C81 C82 C83 178.2(14) . . . . ?
C81 C82 C83 C78 4(2) . . . . ?
C79 C78 C83 C82 -6(2) . . . . ?
C77 C78 C83 C82 174.6(16) . . . . ?
C93 C88 C89 C90 0.8(15) . . . . ?
N27 C88 C89 C90 -176.7(9) . . . . ?
C88 C89 C90 C91 -1.4(14) . . . . ?
C89 C90 C91 C92 -0.6(14) . . . . ?
C89 C90 C91 C94 177.3(9) . . . . ?
C90 C91 C92 C93 3.0(16) . . . . ?
C94 C91 C92 C93 -174.5(10) . . . . ?
C89 C88 C93 C92 1.5(14) . . . . ?
N27 C88 C93 C92 179.1(9) . . . . ?
C91 C92 C93 C88 -3.6(15) . . . . ?
C92 C91 C94 C95 -19.7(14) . . . . ?
C90 C91 C94 C95 162.6(8) . . . . ?
C91 C94 C95 C96 -68.8(13) . . . . ?
C91 C94 C95 C100 117.3(11) . . . . ?
C100 C95 C96 C97 -5.3(17) . . . . ?
C94 C95 C96 C97 -178.9(10) . . . . ?
C95 C96 C97 C98 5.8(17) . . . . ?
C96 C97 C98 C99 -0.9(16) . . . . ?
C96 C97 C98 N30 174.0(10) . . . . ?
C97 C98 C99 C100 -4.4(16) . . . . ?
N30 C98 C99 C100 -179.4(9) . . . . ?
C96 C95 C100 C99 -0.3(17) . . . . ?
C94 C95 C100 C99 173.6(9) . . . . ?
C98 C99 C100 C95 5.1(16) . . . . ?
N3 C1 N1 N2 2.7(16) . . . . ?
N3 C1 N1 Cu4 -158.6(10) . . . 13_455 ?
N3 C2 N2 N1 18.9(16) . . . . ?
N3 C2 N2 Cu1 170.0(9) . . . . ?
C1 N1 N2 C2 -12.0(15) . . . . ?
Cu4 N1 N2 C2 154.8(8) 13_455 . . . ?
C1 N1 N2 Cu1 -170.0(9) . . . . ?
Cu4 N1 N2 Cu1 -3.2(11) 13_455 . . . ?
N13 Cu1 N2 C2 64.4(13) . . . . ?
N7 Cu1 N2 C2 -26.2(13) 10_674 . . . ?
O1 Cu1 N2 C2 -116.5(13) . . . . ?
N32 Cu1 N2 C2 158.1(13) 14_675 . . . ?
N8 Cu1 N2 C2 -151(3) 5_554 . . . ?
Cu4 Cu1 N2 C2 -146.3(14) 13_455 . . . ?
N13 Cu1 N2 N1 -147.0(9) . . . . ?
N7 Cu1 N2 N1 122.5(9) 10_674 . . . ?
O1 Cu1 N2 N1 32.2(9) . . . . ?
N32 Cu1 N2 N1 -53.2(9) 14_675 . . . ?
N8 Cu1 N2 N1 -2(4) 5_554 . . . ?
Cu4 Cu1 N2 N1 2.3(8) 13_455 . . . ?
N2 C2 N3 C1 -17.0(15) . . . . ?
N2 C2 N3 C3 173.8(11) . . . . ?
N1 C1 N3 C2 7.9(15) . . . . ?
N1 C1 N3 C3 177.2(11) . . . . ?
C8 C3 N3 C2 -48.8(18) . . . . ?
C4 C3 N3 C2 124.8(15) . . . . ?
C8 C3 N3 C1 144.6(14) . . . . ?
C4 C3 N3 C1 -41.8(18) . . . . ?
N6 C16 N4 N5 1.2(11) . . . . ?
N6 C16 N4 Cu3 169.1(6) . . . . ?
N29 Cu3 N4 C16 176(3) . . . . ?
N10 Cu3 N4 C16 -27.2(9) . . . . ?
N35 Cu3 N4 C16 -118.3(9) . . . . ?
N28 Cu3 N4 C16 70.4(9) 14_665 . . . ?
O2 Cu3 N4 C16 150.0(9) . . . . ?
N29 Cu3 N4 N5 -17(4) . . . . ?
N10 Cu3 N4 N5 139.1(8) . . . . ?
N35 Cu3 N4 N5 48.0(8) . . . . ?
N28 Cu3 N4 N5 -123.3(7) 14_665 . . . ?
O2 Cu3 N4 N5 -43.7(7) . . . . ?
N6 C17 N5 N4 -3.3(12) . . . . ?
N6 C17 N5 Cu2 -178.3(6) . . . . ?
C16 N4 N5 C17 1.3(12) . . . . ?
Cu3 N4 N5 C17 -167.6(7) . . . . ?
C16 N4 N5 Cu2 176.8(6) . . . . ?
Cu3 N4 N5 Cu2 7.9(10) . . . . ?
N34 Cu2 N5 C17 112.7(10) . . . . ?
N17 Cu2 N5 C17 -134(2) 13_545 . . . ?
N23 Cu2 N5 C17 23.7(10) . . . . ?
N16 Cu2 N5 C17 -70.7(10) 2_675 . . . ?
O2 Cu2 N5 C17 -153.2(10) . . . . ?
N34 Cu2 N5 N4 -61.7(8) . . . . ?
N17 Cu2 N5 N4 51(3) 13_545 . . . ?
N23 Cu2 N5 N4 -150.7(8) . . . . ?
N16 Cu2 N5 N4 114.9(8) 2_675 . . . ?
O2 Cu2 N5 N4 32.3(7) . . . . ?
N4 C16 N6 C17 -3.0(10) . . . . ?
N4 C16 N6 C13 -173.4(9) . . . . ?
N5 C17 N6 C16 3.9(11) . . . . ?
N5 C17 N6 C13 174.2(9) . . . . ?
C14 C13 N6 C16 128.5(12) . . . . ?
C12 C13 N6 C16 -47.6(15) . . . . ?
C14 C13 N6 C17 -39.7(16) . . . . ?
C12 C13 N6 C17 144.1(11) . . . . ?
N9 C18 N7 N8 0.4(10) . . . . ?
N9 C18 N7 Cu1 176.8(6) . . . 10_675 ?
N9 C19 N8 N7 0.4(10) . . . . ?
N9 C19 N8 Cu1 -157.7(6) . . . 5_545 ?
C18 N7 N8 C19 -0.5(10) . . . . ?
Cu1 N7 N8 C19 -177.2(6) 10_675 . . . ?
C18 N7 N8 Cu1 151.7(7) . . . 5_545 ?
Cu1 N7 N8 Cu1 -24.9(11) 10_675 . . 5_545 ?
N8 C19 N9 C18 -0.1(11) . . . . ?
N8 C19 N9 C20 175.2(9) . . . . ?
N7 C18 N9 C19 -0.2(11) . . . . ?
N7 C18 N9 C20 -175.3(9) . . . . ?
C25 C20 N9 C19 -37.9(14) . . . . ?
C21 C20 N9 C19 146.1(10) . . . . ?
C25 C20 N9 C18 136.3(11) . . . . ?
C21 C20 N9 C18 -39.7(15) . . . . ?
N12 C33 N10 N11 2.8(11) . . . . ?
N12 C33 N10 Cu3 -179.5(7) . . . . ?
N29 Cu3 N10 C33 -49.5(10) . . . . ?
N4 Cu3 N10 C33 133.0(9) . . . . ?
N35 Cu3 N10 C33 -140.7(10) . . . . ?
N28 Cu3 N10 C33 40.4(10) 14_665 . . . ?
O2 Cu3 N10 C33 65(7) . . . . ?
N29 Cu3 N10 N11 127.8(7) . . . . ?
N4 Cu3 N10 N11 -49.7(7) . . . . ?
N35 Cu3 N10 N11 36.7(7) . . . . ?
N28 Cu3 N10 N11 -142.2(6) 14_665 . . . ?
O2 Cu3 N10 N11 -117(6) . . . . ?
N12 C34 N11 N10 0.8(11) . . . . ?
C33 N10 N11 C34 -2.1(10) . . . . ?
Cu3 N10 N11 C34 179.8(7) . . . . ?
N10 C33 N12 C34 -2.4(11) . . . . ?
N10 C33 N12 C30 177.1(9) . . . . ?
N11 C34 N12 C33 1.0(12) . . . . ?
N11 C34 N12 C30 -178.5(9) . . . . ?
C29 C30 N12 C33 44.5(15) . . . . ?
C31 C30 N12 C33 -135.8(11) . . . . ?
C29 C30 N12 C34 -136.1(11) . . . . ?
C31 C30 N12 C34 43.6(15) . . . . ?
N15 C35 N13 N14 1.1(11) . . . . ?
N15 C35 N13 Cu1 -171.0(6) . . . . ?
N7 Cu1 N13 C35 124.7(8) 10_674 . . . ?
O1 Cu1 N13 C35 16(3) . . . . ?
N32 Cu1 N13 C35 -66.9(9) 14_675 . . . ?
N2 Cu1 N13 C35 24.0(9) . . . . ?
N8 Cu1 N13 C35 -152.5(8) 5_554 . . . ?
Cu4 Cu1 N13 C35 -30.5(10) 13_455 . . . ?
N7 Cu1 N13 N14 -46.1(7) 10_674 . . . ?
O1 Cu1 N13 N14 -155(3) . . . . ?
N32 Cu1 N13 N14 122.3(7) 14_675 . . . ?
N2 Cu1 N13 N14 -146.8(7) . . . . ?
N8 Cu1 N13 N14 36.7(7) 5_554 . . . ?
Cu4 Cu1 N13 N14 158.7(5) 13_455 . . . ?
N15 C36 N14 N13 -1.9(10) . . . . ?
C35 N13 N14 C36 0.5(10) . . . . ?
Cu1 N13 N14 C36 173.2(6) . . . . ?
N13 C35 N15 C36 -2.1(11) . . . . ?
N13 C35 N15 C37 -178.6(8) . . . . ?
N14 C36 N15 C35 2.5(10) . . . . ?
N14 C36 N15 C37 179.2(8) . . . . ?
C42 C37 N15 C35 35.4(14) . . . . ?
C38 C37 N15 C35 -142.7(10) . . . . ?
C42 C37 N15 C36 -140.4(9) . . . . ?
C38 C37 N15 C36 41.5(13) . . . . ?
N18 C51 N16 N17 0.5(11) . . . . ?
N18 C51 N16 Cu2 -178.8(7) . . . 2_675 ?
N18 C50 N17 N16 1.0(11) . . . . ?
N18 C50 N17 Cu2 -174.4(7) . . . 13_455 ?
C51 N16 N17 C50 -0.9(11) . . . . ?
Cu2 N16 N17 C50 178.4(7) 2_675 . . . ?
C51 N16 N17 Cu2 174.9(7) . . . 13_455 ?
Cu2 N16 N17 Cu2 -5.8(11) 2_675 . . 13_455 ?
N16 C51 N18 C50 0.1(12) . . . . ?
N16 C51 N18 C47 -179.0(10) . . . . ?
N17 C50 N18 C51 -0.7(12) . . . . ?
N17 C50 N18 C47 178.4(10) . . . . ?
C46 C47 N18 C51 -35.5(16) . . . . ?
C48 C47 N18 C51 145.0(11) . . . . ?
C46 C47 N18 C50 145.5(11) . . . . ?
C48 C47 N18 C50 -34.0(16) . . . . ?
N21 C52 N19 N20 -0.2(10) . . . . ?
N21 C52 N19 Cu4 167.9(6) . . . 9_454 ?
N21 C53 N20 N19 0.8(10) . . . . ?
N21 C53 N20 Cu4 -172.5(6) . . . 6_764 ?
C52 N19 N20 C53 -0.4(10) . . . . ?
Cu4 N19 N20 C53 -168.4(6) 9_454 . . . ?
C52 N19 N20 Cu4 173.1(6) . . . 6_764 ?
Cu4 N19 N20 Cu4 5.1(10) 9_454 . . 6_764 ?
N20 C53 N21 C52 -0.9(10) . . . . ?
N20 C53 N21 C54 171.5(8) . . . . ?
N19 C52 N21 C53 0.7(11) . . . . ?
N19 C52 N21 C54 -171.7(9) . . . . ?
C55 C54 N21 C53 -27.5(14) . . . . ?
C59 C54 N21 C53 149.4(10) . . . . ?
C55 C54 N21 C52 143.2(10) . . . . ?
C59 C54 N21 C52 -39.8(14) . . . . ?
N24 C67 N22 N23 -0.3(13) . . . . ?
N24 C68 N23 N22 -2.0(11) . . . . ?
N24 C68 N23 Cu2 -177.9(6) . . . . ?
C67 N22 N23 C68 1.5(12) . . . . ?
C67 N22 N23 Cu2 178.1(7) . . . . ?
N34 Cu2 N23 C68 130.7(10) . . . . ?
N17 Cu2 N23 C68 34.5(10) 13_545 . . . ?
N5 Cu2 N23 C68 -142.6(10) . . . . ?
N16 Cu2 N23 C68 -53.3(10) 2_675 . . . ?
O2 Cu2 N23 C68 -73(6) . . . . ?
N34 Cu2 N23 N22 -44.9(7) . . . . ?
N17 Cu2 N23 N22 -141.2(7) 13_545 . . . ?
N5 Cu2 N23 N22 41.8(7) . . . . ?
N16 Cu2 N23 N22 131.0(7) 2_675 . . . ?
O2 Cu2 N23 N22 112(6) . . . . ?
N22 C67 N24 C68 -0.8(13) . . . . ?
N22 C67 N24 C64 -178.0(10) . . . . ?
N23 C68 N24 C67 1.7(11) . . . . ?
N23 C68 N24 C64 178.9(9) . . . . ?
C65 C64 N24 C67 -141.4(11) . . . . ?
C63 C64 N24 C67 39.7(15) . . . . ?
C65 C64 N24 C68 42.2(15) . . . . ?
C63 C64 N24 C68 -136.7(10) . . . . ?
N27 C87 N25 N26 -2.3(11) . . . . ?
N27 C87 N25 Cu4 177.2(6) . . . . ?
N20 Cu4 N25 C87 -135.8(9) 6_765 . . . ?
N31 Cu4 N25 C87 48.8(9) 2_775 . . . ?
O1 Cu4 N25 C87 -36(3) 13_545 . . . ?
N19 Cu4 N25 C87 140.5(9) 9 . . . ?
N1 Cu4 N25 C87 -42.3(9) 13_545 . . . ?
Cu1 Cu4 N25 C87 6.5(11) 13_545 . . . ?
N20 Cu4 N25 N26 43.7(7) 6_765 . . . ?
N31 Cu4 N25 N26 -131.8(7) 2_775 . . . ?
O1 Cu4 N25 N26 143.2(19) 13_545 . . . ?
N19 Cu4 N25 N26 -40.1(7) 9 . . . ?
N1 Cu4 N25 N26 137.2(7) 13_545 . . . ?
Cu1 Cu4 N25 N26 -174.1(5) 13_545 . . . ?
N27 C86 N26 N25 2.6(12) . . . . ?
C87 N25 N26 C86 -0.1(11) . . . . ?
Cu4 N25 N26 C86 -179.7(7) . . . . ?
N26 C86 N27 C87 -3.8(12) . . . . ?
N26 C86 N27 C88 176.7(9) . . . . ?
N25 C87 N27 C86 3.7(11) . . . . ?
N25 C87 N27 C88 -176.8(9) . . . . ?
C89 C88 N27 C86 19.9(15) . . . . ?
C93 C88 N27 C86 -157.7(10) . . . . ?
C89 C88 N27 C87 -159.4(9) . . . . ?
C93 C88 N27 C87 23.0(14) . . . . ?
N30 C102 N28 N29 1.5(11) . . . . ?
N30 C102 N28 Cu3 -173.0(6) . . . 14_665 ?
N30 C101 N29 N28 2.2(11) . . . . ?
N30 C101 N29 Cu3 -177.2(7) . . . . ?
C102 N28 N29 C101 -2.3(11) . . . . ?
Cu3 N28 N29 C101 172.6(7) 14_665 . . . ?
C102 N28 N29 Cu3 177.1(7) . . . . ?
Cu3 N28 N29 Cu3 -8.0(10) 14_665 . . . ?
N4 Cu3 N29 C101 122(3) . . . . ?
N10 Cu3 N29 C101 -33.8(9) . . . . ?
N35 Cu3 N29 C101 57.4(9) . . . . ?
N28 Cu3 N29 C101 -131.4(9) 14_665 . . . ?
O2 Cu3 N29 C101 148.9(9) . . . . ?
N4 Cu3 N29 N28 -57(3) . . . . ?
N10 Cu3 N29 N28 146.8(7) . . . . ?
N35 Cu3 N29 N28 -121.9(8) . . . . ?
N28 Cu3 N29 N28 49.3(7) 14_665 . . . ?
O2 Cu3 N29 N28 -30.4(7) . . . . ?
N29 C101 N30 C102 -1.3(11) . . . . ?
N29 C101 N30 C98 179.2(10) . . . . ?
N28 C102 N30 C101 -0.2(12) . . . . ?
N28 C102 N30 C98 179.3(10) . . . . ?
C97 C98 N30 C101 -35.0(16) . . . . ?
C99 C98 N30 C101 140.0(11) . . . . ?
C97 C98 N30 C102 145.7(11) . . . . ?
C99 C98 N30 C102 -39.4(15) . . . . ?
N33 C70 N31 N32 0.6(11) . . . . ?
N33 C70 N31 Cu4 -176.9(6) . . . 2_775 ?
N33 C69 N32 N31 0.1(10) . . . . ?
N33 C69 N32 Cu1 -170.4(6) . . . 14_675 ?
C70 N31 N32 C69 -0.4(10) . . . . ?
Cu4 N31 N32 C69 177.4(6) 2_775 . . . ?
C70 N31 N32 Cu1 171.5(6) . . . 14_675 ?
Cu4 N31 N32 Cu1 -10.7(9) 2_775 . . 14_675 ?
N32 C69 N33 C70 0.3(10) . . . . ?
N32 C69 N33 C71 -179.5(8) . . . . ?
N31 C70 N33 C69 -0.5(11) . . . . ?
N31 C70 N33 C71 179.3(8) . . . . ?
C76 C71 N33 C69 -35.9(15) . . . . ?
C72 C71 N33 C69 144.0(10) . . . . ?
C76 C71 N33 C70 144.3(11) . . . . ?
C72 C71 N33 C70 -35.8(14) . . . . ?
N36 C85 N34 N35 -1.4(18) . . . . ?
N36 C85 N34 Cu2 167.9(9) . . . . ?
N17 Cu2 N34 C85 70.4(14) 13_545 . . . ?
N5 Cu2 N34 C85 -116.9(14) . . . . ?
N23 Cu2 N34 C85 -25.8(14) . . . . ?
N16 Cu2 N34 C85 -156(4) 2_675 . . . ?
O2 Cu2 N34 C85 155.5(14) . . . . ?
N17 Cu2 N34 N35 -121.9(10) 13_545 . . . ?
N5 Cu2 N34 N35 50.8(10) . . . . ?
N23 Cu2 N34 N35 141.9(10) . . . . ?
N16 Cu2 N34 N35 11(5) 2_675 . . . ?
O2 Cu2 N34 N35 -36.8(10) . . . . ?
N36 C84 N35 N34 0.8(17) . . . . ?
N36 C84 N35 Cu3 -172.9(9) . . . . ?
C85 N34 N35 C84 0.4(16) . . . . ?
Cu2 N34 N35 C84 -170.3(9) . . . . ?
C85 N34 N35 Cu3 175.2(9) . . . . ?
Cu2 N34 N35 Cu3 4.5(14) . . . . ?
N29 Cu3 N35 C84 -70.2(14) . . . . ?
N4 Cu3 N35 C84 115.4(14) . . . . ?
N10 Cu3 N35 C84 25.3(14) . . . . ?
N28 Cu3 N35 C84 -162(2) 14_665 . . . ?
O2 Cu3 N35 C84 -156.0(13) . . . . ?
N29 Cu3 N35 N34 116.8(10) . . . . ?
N4 Cu3 N35 N34 -57.6(10) . . . . ?
N10 Cu3 N35 N34 -147.7(10) . . . . ?
N28 Cu3 N35 N34 25(3) 14_665 . . . ?
O2 Cu3 N35 N34 31.0(10) . . . . ?
N35 C84 N36 C85 -1.5(15) . . . . ?
N35 C84 N36 C81 171.2(13) . . . . ?
N34 C85 N36 C84 1.8(16) . . . . ?
N34 C85 N36 C81 -170.6(13) . . . . ?
C82 C81 N36 C84 125.9(18) . . . . ?
C80 C81 N36 C84 -57(2) . . . . ?
C82 C81 N36 C85 -64(2) . . . . ?
C80 C81 N36 C85 112.9(18) . . . . ?
N13 Cu1 O1 Cu4 -53(3) . . . 13_455 ?
N7 Cu1 O1 Cu4 -162.0(4) 10_674 . . 13_455 ?
N32 Cu1 O1 Cu4 29.9(4) 14_675 . . 13_455 ?
N2 Cu1 O1 Cu4 -61.5(4) . . . 13_455 ?
N8 Cu1 O1 Cu4 115.1(3) 5_554 . . 13_455 ?
N29 Cu3 O2 Cu3 45.7(2) . . . 14_665 ?
N4 Cu3 O2 Cu3 -137.0(2) . . . 14_665 ?
N10 Cu3 O2 Cu3 -69(6) . . . 14_665 ?
N35 Cu3 O2 Cu3 136.6(3) . . . 14_665 ?
N28 Cu3 O2 Cu3 -44.3(2) 14_665 . . 14_665 ?
N29 Cu3 O2 Cu2 144(6) . . . 14_665 ?
N4 Cu3 O2 Cu2 -39(6) . . . 14_665 ?
N10 Cu3 O2 Cu2 29(11) . . . 14_665 ?
N35 Cu3 O2 Cu2 -125(6) . . . 14_665 ?
N28 Cu3 O2 Cu2 54(6) 14_665 . . 14_665 ?
N29 Cu3 O2 Cu2 -129.8(2) . . . . ?
N4 Cu3 O2 Cu2 47.4(2) . . . . ?
N10 Cu3 O2 Cu2 115(6) . . . . ?
N35 Cu3 O2 Cu2 -38.9(3) . . . . ?
N28 Cu3 O2 Cu2 140.2(2) 14_665 . . . ?
N34 Cu2 O2 Cu3 42.6(3) . . . . ?
N17 Cu2 O2 Cu3 138.6(3) 13_545 . . . ?
N5 Cu2 O2 Cu3 -43.9(2) . . . . ?
N23 Cu2 O2 Cu3 -114(6) . . . . ?
N16 Cu2 O2 Cu3 -133.4(2) 2_675 . . . ?
N34 Cu2 O2 Cu3 -56(6) . . . 14_665 ?
N17 Cu2 O2 Cu3 40(6) 13_545 . . 14_665 ?
N5 Cu2 O2 Cu3 -142(6) . . . 14_665 ?
N23 Cu2 O2 Cu3 147(5) . . . 14_665 ?
N16 Cu2 O2 Cu3 128(6) 2_675 . . 14_665 ?
N34 Cu2 O2 Cu2 -141.8(3) . . . 14_665 ?
N17 Cu2 O2 Cu2 -45.8(3) 13_545 . . 14_665 ?
N5 Cu2 O2 Cu2 131.6(2) . . . 14_665 ?
N23 Cu2 O2 Cu2 61(6) . . . 14_665 ?
N16 Cu2 O2 Cu2 42.1(2) 2_675 . . 14_665 ?
O16 Cl4 O15 O18 -116.7(11) . . . . ?
O17 Cl4 O15 O18 112(5) . . . . ?
O18 Cl4 O15 O16 116.7(11) . . . . ?
O17 Cl4 O15 O16 -131(5) . . . . ?
O18 Cl4 O16 O15 -81.2(19) . . . . ?
O17 Cl4 O16 O15 163(2) . . . . ?
O18 O15 O16 Cl4 59.5(16) . . . . ?
O16 Cl4 O18 O15 84.4(19) . . . . ?
O17 Cl4 O18 O15 -159(2) . . . . ?
O16 O15 O18 Cl4 -55.8(15) . . . . ?
O28 Cl7 O27B O27B -97.8(13) . . . 14_665 ?
O28 Cl7 O27B O27B 117.5(11) 14_665 . . 14_665 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.214
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.133

# Attachment 'c090501f.cif'

data_c090501f
_database_code_depnum_ccdc_archive 'CCDC 776917'
#TrackingRef 'c090501f.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Cd N7 O6'
_chemical_formula_weight         542.82

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Imma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.3699(14)
_cell_length_b                   16.482(3)
_cell_length_c                   17.686(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2439.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6698
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1198
_reflns_number_gt                1039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+33.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1198
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.2500 0.2500 0.2500 0.0225(2) Uani 1 4 d S . .
N1 N 0.0000 0.4613(3) 0.1433(3) 0.0234(12) Uani 1 2 d S . .
C2 C 0.0000 0.7500 -0.0359(5) 0.031(2) Uani 1 4 d S . .
H2A H 0.0937 0.7500 -0.0682 0.037 Uiso 0.50 2 calc SPR . .
H2B H -0.0937 0.7500 -0.0682 0.037 Uiso 0.50 2 calc SPR . .
C4 C 0.0000 0.5345(4) 0.0983(4) 0.0239(14) Uani 1 2 d S . .
N5 N 0.0824(4) 0.3527(2) 0.2028(2) 0.0234(8) Uani 1 1 d . . .
C6 C 0.0000 0.6745(4) 0.0111(4) 0.0246(14) Uani 1 2 d S . .
C7 C 0.1287(6) 0.4173(3) 0.1671(3) 0.0270(10) Uani 1 1 d . . .
H7 H 0.2348 0.4317 0.1588 0.032 Uiso 1 1 calc R . .
C9 C 0.1415(6) 0.5687(3) 0.0765(3) 0.0431(14) Uani 1 1 d . . .
H9 H 0.2378 0.5453 0.0912 0.052 Uiso 1 1 calc R . .
C10 C 0.1411(6) 0.6379(3) 0.0329(3) 0.0414(14) Uani 1 1 d . . .
H10 H 0.2378 0.6604 0.0178 0.050 Uiso 1 1 calc R . .
O1 O 0.1332(6) 0.2500 0.3635(3) 0.0474(14) Uani 1 2 d S . .
C0AA C 0.0000 0.2500 0.3932(6) 0.044(3) Uani 1 4 d S . .
H0AA H 0.0000 0.2500 0.4458 0.053 Uiso 1 4 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0201(3) 0.0184(3) 0.0288(4) 0.000 -0.0072(3) 0.000
N1 0.012(3) 0.015(3) 0.043(3) 0.006(2) 0.000 0.000
C2 0.046(6) 0.022(5) 0.024(5) 0.000 0.000 0.000
C4 0.028(4) 0.010(3) 0.035(4) 0.002(3) 0.000 0.000
N5 0.0191(18) 0.0202(18) 0.031(2) 0.0041(16) -0.0021(17) -0.0001(16)
C6 0.032(4) 0.021(3) 0.021(3) -0.007(3) 0.000 0.000
C7 0.016(2) 0.029(3) 0.037(3) 0.010(2) -0.004(2) 0.000(2)
C9 0.026(3) 0.036(3) 0.067(4) 0.025(3) 0.001(3) 0.004(2)
C10 0.026(3) 0.037(3) 0.062(4) 0.020(3) 0.006(3) -0.003(2)
O1 0.028(3) 0.077(4) 0.037(3) 0.000 0.009(3) 0.000
C0AA 0.031(6) 0.077(9) 0.025(6) 0.000 0.000 0.000

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.234(5) 13 ?
Cd1 O1 2.234(5) . ?
Cd1 N5 2.351(3) 12_565 ?
Cd1 N5 2.351(3) 8_545 ?
Cd1 N5 2.351(3) . ?
Cd1 N5 2.351(3) 13 ?
N1 C7 1.365(5) 11 ?
N1 C7 1.365(5) . ?
N1 C4 1.446(8) . ?
C2 C6 1.497(8) 2_565 ?
C2 C6 1.497(8) . ?
C4 C9 1.366(6) 11 ?
C4 C9 1.366(6) . ?
N5 C7 1.298(6) . ?
N5 N5 1.380(7) 11 ?
C6 C10 1.381(6) 11 ?
C6 C10 1.381(6) . ?
C9 C10 1.377(7) . ?
O1 C0AA 1.232(7) . ?
C0AA O1 1.232(7) 2 ?

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
O1 Cd1 O1 180 13 . ?
O1 Cd1 N5 86.67(13) 13 12_565 ?
O1 Cd1 N5 93.33(13) . 12_565 ?
O1 Cd1 N5 93.33(13) 13 8_545 ?
O1 Cd1 N5 86.67(13) . 8_545 ?
N5 Cd1 N5 180 12_565 8_545 ?
O1 Cd1 N5 86.67(13) 13 . ?
O1 Cd1 N5 93.33(13) . . ?
N5 Cd1 N5 92.06(17) 12_565 . ?
N5 Cd1 N5 87.94(17) 8_545 . ?
O1 Cd1 N5 93.33(13) 13 13 ?
O1 Cd1 N5 86.67(13) . 13 ?
N5 Cd1 N5 87.94(17) 12_565 13 ?
N5 Cd1 N5 92.06(17) 8_545 13 ?
N5 Cd1 N5 180 . 13 ?
C7 N1 C7 104.3(5) 11 . ?
C7 N1 C4 127.8(3) 11 . ?
C7 N1 C4 127.8(3) . . ?
C6 C2 C6 112.5(8) 2_565 . ?
C9 C4 C9 120.1(6) 11 . ?
C9 C4 N1 119.9(3) 11 . ?
C9 C4 N1 119.9(3) . . ?
C7 N5 N5 107.4(3) . 11 ?
C7 N5 Cd1 125.8(3) . . ?
N5 N5 Cd1 126.62(9) 11 . ?
C10 C6 C10 117.5(6) 11 . ?
C10 C6 C2 121.2(3) 11 . ?
C10 C6 C2 121.2(3) . . ?
N5 C7 N1 110.5(4) . . ?
C4 C9 C10 119.8(5) . . ?
C9 C10 C6 121.4(5) . . ?
C0AA O1 Cd1 141.2(6) . . ?
O1 C0AA O1 129.6(10) 2 . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.105 0.074 0.382 1007.8 34.5
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.091
# Attachment 'q.cif'

data_q
_database_code_depnum_ccdc_archive 'CCDC 776918'
#TrackingRef 'q.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H57 Cd2 N22 O19.50'
_chemical_formula_weight         1515.01

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2938(4)
_cell_length_b                   19.3536(4)
_cell_length_c                   38.9277(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12275.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16918
_cell_measurement_theta_min      2.3358
_cell_measurement_theta_max      29.2632

_exptl_crystal_description       bolck
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6151
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            30883
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10730
_reflns_number_gt                8631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
ISOR 0.001 0.002 N16
ISOR 0.005 0.01 C6 C13 N4 C16 C20 N9 C30 C33 C34 C3 C37 C11 C12
It should be noted C6 C13 N4 C16 C20 N9 C30 C33 C34 C3 C37 C11 C12 N16 of BTPM
were treated by disorder and these atoms were refined anisotropically with
application of restrains on thermal parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+389.4774P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10730
_refine_ls_number_parameters     857
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 1.11478(4) 0.09413(4) 0.124728(18) 0.01346(19) Uani 1 1 d . . .
Cd2 Cd 1.11407(4) 0.30110(4) 0.137166(18) 0.01498(19) Uani 1 1 d . . .
C1 C 0.9425(6) 0.2445(6) 0.1721(3) 0.021(2) Uani 1 1 d . . .
H1 H 0.9288 0.2889 0.1793 0.025 Uiso 1 1 calc R . .
C2 C 0.9395(6) 0.1342(6) 0.1642(3) 0.023(2) Uani 1 1 d . . .
H2 H 0.9232 0.0881 0.1645 0.028 Uiso 1 1 calc R . .
C3 C 0.8241(6) 0.1823(5) 0.2002(3) 0.015(2) Uani 1 1 d U . .
C4 C 0.7968(6) 0.2402(6) 0.2161(3) 0.023(2) Uani 1 1 d . . .
H4 H 0.8238 0.2821 0.2130 0.028 Uiso 1 1 calc R . .
C5 C 0.7272(6) 0.2364(6) 0.2374(3) 0.022(2) Uani 1 1 d . . .
H5 H 0.7075 0.2758 0.2483 0.026 Uiso 1 1 calc R . .
C6 C 0.6880(6) 0.1733(5) 0.2420(3) 0.017(2) Uani 1 1 d U . .
C7 C 0.7165(6) 0.1154(6) 0.2247(3) 0.025(2) Uani 1 1 d . . .
H7 H 0.6897 0.0732 0.2271 0.030 Uiso 1 1 calc R . .
C8 C 0.7852(7) 0.1206(6) 0.2038(3) 0.028(3) Uani 1 1 d . . .
H8 H 0.8047 0.0819 0.1922 0.034 Uiso 1 1 calc R . .
C9 C 0.6133(6) 0.1676(6) 0.2654(3) 0.022(2) Uani 1 1 d . . .
H9A H 0.6159 0.1244 0.2780 0.027 Uiso 1 1 calc R . .
H9B H 0.6143 0.2050 0.2819 0.027 Uiso 1 1 calc R . .
C10 C 0.5335(6) 0.1705(6) 0.2453(3) 0.018(2) Uani 1 1 d . . .
C11 C 0.5102(7) 0.2321(6) 0.2302(3) 0.027(3) Uani 1 1 d U . .
H11 H 0.5432 0.2709 0.2329 0.033 Uiso 1 1 calc R . .
C12 C 0.4383(7) 0.2369(6) 0.2112(3) 0.024(2) Uani 1 1 d U . .
H12 H 0.4236 0.2782 0.2007 0.029 Uiso 1 1 calc R . .
C13 C 0.3891(6) 0.1788(5) 0.2082(2) 0.0111(19) Uani 1 1 d U . .
C14 C 0.4091(6) 0.1170(6) 0.2234(3) 0.022(2) Uani 1 1 d . . .
H14 H 0.3746 0.0790 0.2215 0.026 Uiso 1 1 calc R . .
C15 C 0.4832(6) 0.1126(5) 0.2421(3) 0.022(2) Uani 1 1 d . . .
H15 H 0.4984 0.0710 0.2523 0.026 Uiso 1 1 calc R . .
C16 C 0.2737(5) 0.2415(5) 0.1800(2) 0.0117(19) Uani 1 1 d U . .
H16 H 0.2900 0.2862 0.1854 0.014 Uiso 1 1 calc R . .
C17 C 0.2692(6) 0.1295(5) 0.1765(3) 0.017(2) Uani 1 1 d . . .
H17 H 0.2822 0.0830 0.1790 0.020 Uiso 1 1 calc R . .
C18 C 0.9285(6) 0.0079(5) 0.0576(3) 0.021(2) Uani 1 1 d . . .
H18 H 0.8809 0.0104 0.0445 0.025 Uiso 1 1 calc R . .
C19 C 1.0391(6) -0.0297(5) 0.0805(3) 0.020(2) Uani 1 1 d . . .
H19 H 1.0829 -0.0578 0.0868 0.023 Uiso 1 1 calc R . .
C20 C 0.9762(6) -0.1113(5) 0.0399(3) 0.014(2) Uani 1 1 d U . .
C21 C 0.9815(6) -0.1119(5) 0.0048(3) 0.018(2) Uani 1 1 d . . .
H21 H 0.9821 -0.0707 -0.0075 0.022 Uiso 1 1 calc R . .
C22 C 0.9861(6) -0.1760(5) -0.0125(3) 0.019(2) Uani 1 1 d . . .
H22 H 0.9897 -0.1768 -0.0363 0.023 Uiso 1 1 calc R . .
C23 C 0.9855(6) -0.2372(5) 0.0055(3) 0.018(2) Uani 1 1 d . . .
C24 C 0.9772(6) -0.2363(6) 0.0407(3) 0.022(2) Uani 1 1 d . . .
H24 H 0.9745 -0.2776 0.0528 0.026 Uiso 1 1 calc R . .
C25 C 0.9728(6) -0.1732(5) 0.0584(3) 0.018(2) Uani 1 1 d . . .
H25 H 0.9677 -0.1726 0.0821 0.021 Uiso 1 1 calc R . .
C26 C 0.9964(7) -0.3043(5) -0.0141(3) 0.024(2) Uani 1 1 d . . .
H26A H 0.9536 -0.3073 -0.0314 0.028 Uiso 1 1 calc R . .
H26B H 1.0486 -0.3027 -0.0261 0.028 Uiso 1 1 calc R . .
C27 C 0.9940(6) -0.3680(5) 0.0072(3) 0.019(2) Uani 1 1 d . . .
C28 C 0.9228(7) -0.3991(6) 0.0161(3) 0.032(3) Uani 1 1 d . . .
H28 H 0.8739 -0.3807 0.0079 0.039 Uiso 1 1 calc R . .
C29 C 0.9193(7) -0.4568(7) 0.0367(3) 0.035(3) Uani 1 1 d . . .
H29 H 0.8695 -0.4783 0.0414 0.042 Uiso 1 1 calc R . .
C30 C 0.9919(6) -0.4819(5) 0.0503(2) 0.014(2) Uani 1 1 d U . .
C31 C 1.0650(7) -0.4521(6) 0.0421(3) 0.032(3) Uani 1 1 d . . .
H31 H 1.1138 -0.4704 0.0505 0.038 Uiso 1 1 calc R . .
C32 C 1.0660(7) -0.3944(6) 0.0213(4) 0.033(3) Uani 1 1 d . . .
H32 H 1.1157 -0.3727 0.0167 0.039 Uiso 1 1 calc R . .
C33 C 1.0572(6) -0.5783(5) 0.0838(3) 0.019(2) Uani 1 1 d U . .
H33 H 1.1114 -0.5677 0.0784 0.022 Uiso 1 1 calc R . .
C34 C 0.9263(7) -0.5750(6) 0.0871(3) 0.026(2) Uani 1 1 d U . .
H34 H 0.8720 -0.5614 0.0843 0.031 Uiso 1 1 calc R . .
C35 C 1.1899(6) 0.1596(5) 0.0538(3) 0.018(2) Uani 1 1 d . . .
H35 H 1.1963 0.1151 0.0452 0.022 Uiso 1 1 calc R . .
C36 C 1.1937(6) 0.2700(6) 0.0590(3) 0.019(2) Uani 1 1 d . . .
H36 H 1.2030 0.3166 0.0547 0.023 Uiso 1 1 calc R . .
C37 C 1.2468(6) 0.2248(5) 0.0034(3) 0.017(2) Uani 1 1 d U . .
C38 C 1.2279(6) 0.1754(5) -0.0209(3) 0.017(2) Uani 1 1 d . . .
H38 H 1.1993 0.1358 -0.0146 0.021 Uiso 1 1 calc R . .
C39 C 1.2517(6) 0.1853(5) -0.0546(3) 0.020(2) Uani 1 1 d . . .
H39 H 1.2401 0.1517 -0.0710 0.024 Uiso 1 1 calc R . .
C40 C 1.2931(6) 0.2453(5) -0.0642(3) 0.020(2) Uani 1 1 d . . .
C41 C 1.3139(7) 0.2925(5) -0.0390(3) 0.024(2) Uani 1 1 d . . .
H41 H 1.3430 0.3320 -0.0450 0.028 Uiso 1 1 calc R . .
C42 C 1.2920(6) 0.2821(6) -0.0050(3) 0.025(2) Uani 1 1 d . . .
H42 H 1.3079 0.3134 0.0119 0.029 Uiso 1 1 calc R . .
C43 C 1.3084(7) 0.2604(6) -0.1014(3) 0.027(3) Uani 1 1 d . . .
H43A H 1.3134 0.2175 -0.1141 0.032 Uiso 1 1 calc R . .
H43B H 1.3592 0.2860 -0.1039 0.032 Uiso 1 1 calc R . .
C44 C 1.2375(7) 0.3025(6) -0.1155(3) 0.025(2) Uani 1 1 d . . .
C45 C 1.1667(7) 0.2683(7) -0.1255(3) 0.035(3) Uani 1 1 d . . .
H45 H 1.1659 0.2203 -0.1265 0.042 Uiso 1 1 calc R . .
C46 C 1.0959(7) 0.3065(6) -0.1344(3) 0.030(3) Uani 1 1 d . . .
H46 H 1.0477 0.2838 -0.1404 0.037 Uiso 1 1 calc R . .
C47 C 1.0989(7) 0.3764(6) -0.1341(3) 0.026(3) Uani 1 1 d . . .
C48 C 1.1703(7) 0.4104(6) -0.1253(3) 0.031(3) Uani 1 1 d . . .
H48 H 1.1724 0.4584 -0.1257 0.037 Uiso 1 1 calc R . .
C49 C 1.2385(7) 0.3726(6) -0.1159(3) 0.027(3) Uani 1 1 d . . .
H49 H 1.2863 0.3958 -0.1096 0.032 Uiso 1 1 calc R . .
C50 C 0.9475(7) 0.4037(7) -0.1271(3) 0.033(3) Uani 1 1 d . . .
H50 H 0.9339 0.3658 -0.1136 0.040 Uiso 1 1 calc R . .
C51 C 1.0187(7) 0.4769(6) -0.1581(3) 0.028(3) Uani 1 1 d . . .
H51 H 1.0616 0.4996 -0.1692 0.033 Uiso 1 1 calc R . .
N1 N 1.0062(5) 0.1576(4) 0.1489(2) 0.0188(19) Uani 1 1 d . . .
N2 N 1.0074(5) 0.2280(4) 0.1538(2) 0.0201(19) Uani 1 1 d . . .
N3 N 0.8984(5) 0.1862(4) 0.1791(2) 0.0144(18) Uani 1 1 d . . .
N4 N 0.2053(5) 0.1541(4) 0.1604(2) 0.0124(17) Uani 1 1 d U . .
N5 N 0.2083(5) 0.2246(4) 0.1623(2) 0.0155(17) Uani 1 1 d . . .
N6 N 0.3134(5) 0.1834(4) 0.1890(2) 0.0144(18) Uani 1 1 d . . .
N7 N 1.0264(5) 0.0322(5) 0.0920(2) 0.022(2) Uani 1 1 d . . .
N8 N 0.9539(5) 0.0573(4) 0.0777(2) 0.0197(19) Uani 1 1 d . . .
N9 N 0.9791(5) -0.0476(4) 0.0581(2) 0.0161(18) Uani 1 1 d U . .
N10 N 1.0360(5) -0.6287(4) 0.1036(2) 0.0187(19) Uani 1 1 d . . .
N11 N 0.9494(5) -0.6270(5) 0.1059(3) 0.025(2) Uani 1 1 d . . .
N12 N 0.9917(5) -0.5426(4) 0.0720(2) 0.0144(17) Uani 1 1 d . . .
N13 N 1.1567(5) 0.1755(4) 0.0836(2) 0.0174(18) Uani 1 1 d . . .
N14 N 1.1592(5) 0.2456(4) 0.0872(2) 0.0184(18) Uani 1 1 d . . .
N15 N 1.2134(5) 0.2187(5) 0.0376(2) 0.0186(19) Uani 1 1 d . . .
N16 N 0.8963(5) 0.4535(4) -0.1358(2) 0.0158(17) Uani 1 1 d U . .
H16A H 0.8456 0.4574 -0.1300 0.019 Uiso 1 1 calc R . .
N17 N 0.9416(6) 0.4984(5) -0.1564(3) 0.030(2) Uani 1 1 d . . .
H17A H 0.9224 0.5345 -0.1665 0.036 Uiso 1 1 calc R . .
N18 N 1.0241(6) 0.4158(5) -0.1409(3) 0.027(2) Uani 1 1 d . . .
N19 N 0.2487(7) 0.9382(5) 0.2169(3) 0.032(2) Uani 1 1 d . . .
N20 N 0.8200(6) 0.9390(5) 0.1365(3) 0.032(2) Uani 1 1 d . . .
N21 N 0.1290(5) 0.7783(5) 0.1038(3) 0.026(2) Uani 1 1 d . . .
N22 N 0.7812(5) 0.0324(4) 0.9779(2) 0.0190(19) Uani 1 1 d . . .
O1 O 1.0999(5) 0.0146(4) 0.1682(2) 0.0275(18) Uani 1 1 d . . .
O2 O 1.2320(4) 0.0316(4) 0.10658(19) 0.0239(17) Uani 1 1 d . . .
O3 O 1.2204(5) 0.3811(4) 0.1314(2) 0.0265(18) Uani 1 1 d . . .
H0AA H 1.2657 0.3598 0.1272 0.040 Uiso 1 1 d R . .
H0AB H 1.2099 0.4090 0.1148 0.040 Uiso 1 1 d R . .
O4 O 1.0903(4) 0.3689(4) 0.1836(2) 0.0275(18) Uani 1 1 d . . .
O5 O 0.2168(8) 0.8828(5) 0.2207(3) 0.063(3) Uani 1 1 d . . .
O6 O 0.2867(8) 0.9651(6) 0.2423(3) 0.071(3) Uani 1 1 d . . .
O7 O 0.2552(5) 0.9682(4) 0.1886(2) 0.036(2) Uani 1 1 d . . .
O8 O 0.8437(6) 0.9763(5) 0.1606(3) 0.048(2) Uani 1 1 d . . .
O9 O 0.8717(5) 0.9092(5) 0.1173(3) 0.048(2) Uani 1 1 d . . .
O10 O 0.7443(5) 0.9278(5) 0.1313(3) 0.049(3) Uani 1 1 d . . .
O11 O 0.0885(5) 0.7796(5) 0.1307(2) 0.039(2) Uani 1 1 d . . .
O12 O 0.1421(5) 0.7223(5) 0.0885(3) 0.045(2) Uani 1 1 d . . .
O13 O 0.1545(5) 0.8349(4) 0.0913(2) 0.035(2) Uani 1 1 d . . .
O14 O 0.7435(5) 0.0548(4) 0.9518(2) 0.0327(19) Uani 1 1 d . . .
O15 O 0.7667(5) 0.0537(5) 1.0065(2) 0.042(2) Uani 1 1 d . . .
O16 O 0.8346(6) -0.0139(4) 0.9739(3) 0.045(2) Uani 1 1 d . . .
O17 O 0.0119(5) 0.8987(4) 0.1571(2) 0.041(2) Uani 1 1 d . . .
O18 O 0.9571(7) 0.3718(6) 0.2219(3) 0.065(3) Uani 1 1 d . . .
O19 O 0.6749(7) 0.9412(7) 0.1985(3) 0.076(4) Uani 1 1 d . . .
H19A H 0.7093 0.9548 0.2135 0.091 Uiso 1 1 d R . .
H19B H 0.7017 0.9276 0.1810 0.091 Uiso 1 1 d R . .
O20 O 0.9525(9) 0.9234(9) 0.2263(4) 0.034(4) Uani 0.50 1 d P . .
H4A H 1.0614 0.3912 0.1992 0.051 Uiso 1 1 d R . .
H4B H 1.1384 0.3683 0.1905 0.051 Uiso 1 1 d R . .
H18A H 0.9446 0.3703 0.2442 0.051 Uiso 1 1 d R . .
H18B H 0.9196 0.4000 0.2140 0.051 Uiso 1 1 d R . .
H17B H -0.0336 0.9013 0.1451 0.051 Uiso 1 1 d R . .
H17C H 0.0328 0.8619 0.1494 0.051 Uiso 1 1 d R . .
H1A H 1.1122 0.0117 0.1899 0.051 Uiso 1 1 d R . .
H1B H 1.0630 -0.0193 0.1657 0.051 Uiso 1 1 d R . .
H2A H 1.2258 0.0078 0.0883 0.051 Uiso 1 1 d R . .
H20 H 0.9556 0.9673 0.2267 0.051 Uiso 0.50 1 d PR . .
H2B H 1.2372 0.0016 0.1237 0.051 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0086(3) 0.0076(3) 0.0242(4) -0.0015(3) -0.0004(3) -0.0011(3)
Cd2 0.0109(3) 0.0119(4) 0.0221(4) 0.0013(3) 0.0006(3) 0.0000(3)
C1 0.012(5) 0.020(6) 0.032(6) 0.001(5) 0.005(4) -0.004(4)
C2 0.012(5) 0.022(6) 0.035(6) -0.003(5) 0.007(4) -0.001(4)
C3 0.009(4) 0.018(4) 0.018(4) 0.000(3) 0.000(3) -0.002(3)
C4 0.016(5) 0.017(6) 0.038(7) -0.003(5) 0.002(5) 0.002(4)
C5 0.008(5) 0.022(6) 0.036(6) -0.006(5) 0.003(4) 0.000(4)
C6 0.009(4) 0.022(4) 0.020(4) 0.000(3) -0.002(3) 0.002(3)
C7 0.014(5) 0.022(6) 0.039(7) 0.000(5) 0.005(5) -0.011(5)
C8 0.020(6) 0.018(6) 0.046(7) -0.010(5) 0.008(5) 0.004(5)
C9 0.006(5) 0.041(7) 0.021(5) 0.003(5) -0.002(4) -0.006(5)
C10 0.006(5) 0.026(6) 0.024(5) -0.001(4) 0.000(4) 0.002(4)
C11 0.023(4) 0.025(4) 0.033(4) 0.001(4) -0.003(4) -0.008(4)
C12 0.020(4) 0.021(4) 0.032(4) 0.004(3) -0.005(3) -0.002(3)
C13 0.008(3) 0.008(4) 0.018(4) -0.001(3) -0.002(3) -0.002(3)
C14 0.015(5) 0.017(5) 0.033(6) 0.000(5) -0.007(4) 0.000(4)
C15 0.012(5) 0.013(5) 0.040(7) 0.002(4) -0.006(4) 0.004(4)
C16 0.010(3) 0.005(3) 0.020(4) -0.001(3) 0.001(3) -0.004(3)
C17 0.005(4) 0.019(5) 0.026(5) -0.002(4) 0.001(4) 0.002(4)
C18 0.014(5) 0.010(5) 0.038(6) 0.002(4) -0.002(5) 0.000(4)
C19 0.008(5) 0.007(5) 0.043(7) -0.004(4) -0.004(4) 0.001(4)
C20 0.011(4) 0.009(4) 0.024(4) -0.003(3) -0.002(3) 0.001(3)
C21 0.015(5) 0.004(5) 0.035(6) 0.007(4) -0.002(4) 0.000(4)
C22 0.010(5) 0.018(5) 0.030(6) 0.002(4) 0.000(4) 0.003(4)
C23 0.012(5) 0.018(6) 0.025(6) 0.000(4) -0.005(4) -0.007(4)
C24 0.012(5) 0.017(6) 0.037(7) 0.000(5) -0.007(4) -0.009(4)
C25 0.016(5) 0.015(5) 0.023(5) 0.002(4) -0.002(4) -0.007(4)
C26 0.027(6) 0.014(5) 0.030(6) 0.000(5) -0.001(5) 0.000(5)
C27 0.019(5) 0.010(5) 0.027(6) -0.008(4) -0.003(4) 0.003(4)
C28 0.020(6) 0.017(6) 0.060(8) 0.014(6) -0.013(6) 0.003(5)
C29 0.010(5) 0.036(7) 0.059(8) 0.017(6) -0.005(5) -0.005(5)
C30 0.014(4) 0.008(4) 0.021(4) 0.001(3) -0.002(3) -0.002(3)
C31 0.010(5) 0.025(6) 0.061(8) 0.026(6) -0.001(5) 0.004(5)
C32 0.012(5) 0.017(6) 0.070(9) 0.017(6) 0.002(5) -0.001(5)
C33 0.013(4) 0.017(4) 0.027(4) 0.000(3) -0.003(3) 0.004(3)
C34 0.017(4) 0.026(4) 0.034(4) 0.005(4) 0.000(3) -0.001(3)
C35 0.018(5) 0.013(5) 0.024(5) -0.001(4) -0.001(4) 0.000(4)
C36 0.016(5) 0.017(5) 0.025(6) 0.005(4) 0.000(4) 0.006(4)
C37 0.012(4) 0.020(4) 0.020(4) 0.002(3) 0.000(3) 0.005(3)
C38 0.012(5) 0.010(5) 0.030(6) 0.001(4) 0.000(4) 0.002(4)
C39 0.016(5) 0.013(5) 0.032(6) -0.002(4) 0.000(5) 0.003(4)
C40 0.011(5) 0.015(5) 0.034(6) 0.003(4) 0.001(4) 0.009(4)
C41 0.019(5) 0.013(5) 0.039(7) 0.001(5) 0.000(5) 0.002(4)
C42 0.014(5) 0.031(6) 0.028(6) -0.004(5) -0.004(4) 0.001(5)
C43 0.016(5) 0.032(7) 0.033(6) 0.002(5) 0.004(5) 0.012(5)
C44 0.017(5) 0.035(6) 0.024(6) 0.006(5) 0.004(4) 0.002(5)
C45 0.028(7) 0.033(7) 0.044(7) 0.000(6) -0.007(6) 0.009(6)
C46 0.020(6) 0.018(6) 0.053(8) -0.005(5) -0.005(5) 0.005(5)
C47 0.016(5) 0.024(6) 0.038(7) 0.002(5) -0.007(5) 0.008(5)
C48 0.036(7) 0.011(5) 0.047(7) -0.004(5) -0.003(6) -0.002(5)
C49 0.016(5) 0.027(6) 0.039(7) 0.004(5) 0.000(5) -0.001(5)
C50 0.013(5) 0.045(8) 0.042(7) 0.003(6) 0.002(5) -0.019(5)
C51 0.016(5) 0.025(6) 0.042(7) 0.003(5) -0.003(5) 0.007(5)
N1 0.010(4) 0.009(4) 0.037(5) -0.005(4) 0.006(4) 0.000(3)
N2 0.007(4) 0.018(4) 0.035(5) -0.002(4) 0.003(4) -0.006(4)
N3 0.007(4) 0.009(4) 0.027(5) 0.000(3) 0.002(3) -0.004(3)
N4 0.009(3) 0.008(3) 0.020(3) -0.002(3) -0.002(3) -0.004(3)
N5 0.007(4) 0.013(4) 0.027(5) 0.000(4) -0.004(3) -0.003(3)
N6 0.009(4) 0.007(4) 0.027(5) -0.001(3) -0.001(3) -0.002(3)
N7 0.013(4) 0.021(5) 0.030(5) -0.006(4) -0.006(4) 0.000(4)
N8 0.011(4) 0.016(5) 0.032(5) 0.002(4) -0.009(4) -0.001(4)
N9 0.016(3) 0.008(3) 0.024(4) 0.002(3) -0.002(3) -0.002(3)
N10 0.016(4) 0.012(4) 0.028(5) 0.002(4) -0.002(4) -0.002(4)
N11 0.011(4) 0.022(5) 0.043(6) 0.003(4) 0.000(4) 0.002(4)
N12 0.011(4) 0.002(4) 0.029(5) 0.000(3) 0.003(3) 0.000(3)
N13 0.011(4) 0.010(4) 0.031(5) 0.002(4) -0.002(4) -0.003(3)
N14 0.020(4) 0.008(4) 0.028(5) 0.001(3) -0.004(4) 0.006(4)
N15 0.013(4) 0.023(5) 0.020(4) 0.000(4) -0.002(3) 0.001(4)
N16 0.0157(19) 0.0141(19) 0.0176(19) 0.0003(10) -0.0004(10) 0.0000(10)
N17 0.027(5) 0.020(5) 0.043(6) -0.002(4) -0.001(4) 0.010(4)
N18 0.016(5) 0.018(5) 0.047(6) -0.004(4) -0.002(4) -0.001(4)
N19 0.042(6) 0.023(6) 0.031(6) -0.006(4) 0.002(5) 0.002(5)
N20 0.025(5) 0.023(5) 0.047(6) -0.003(5) 0.003(5) 0.003(4)
N21 0.011(4) 0.016(5) 0.051(6) 0.002(4) -0.006(4) 0.002(4)
N22 0.013(4) 0.009(4) 0.035(5) -0.006(4) 0.002(4) -0.002(4)
O1 0.024(4) 0.019(4) 0.040(5) 0.009(3) -0.004(3) -0.001(3)
O2 0.015(4) 0.025(4) 0.032(4) -0.002(3) -0.001(3) 0.005(3)
O3 0.017(4) 0.018(4) 0.044(5) 0.002(3) 0.004(3) -0.006(3)
O4 0.015(4) 0.029(4) 0.039(5) -0.009(4) 0.003(3) 0.009(3)
O5 0.104(10) 0.024(5) 0.061(7) -0.002(5) 0.015(6) -0.019(6)
O6 0.074(8) 0.066(8) 0.074(8) -0.022(6) -0.005(7) -0.004(7)
O7 0.039(5) 0.021(4) 0.047(5) 0.006(4) 0.003(4) 0.016(4)
O8 0.044(6) 0.042(6) 0.059(6) -0.022(5) 0.004(5) -0.003(5)
O9 0.029(5) 0.057(6) 0.057(6) -0.015(5) 0.010(4) 0.002(5)
O10 0.017(4) 0.041(6) 0.089(8) -0.010(5) -0.001(5) 0.005(4)
O11 0.031(5) 0.041(5) 0.046(6) 0.001(4) 0.002(4) -0.005(4)
O12 0.022(4) 0.033(5) 0.080(7) -0.011(5) 0.014(4) -0.002(4)
O13 0.021(4) 0.023(4) 0.060(6) 0.009(4) -0.008(4) -0.010(4)
O14 0.023(4) 0.034(5) 0.041(5) 0.001(4) -0.008(4) 0.001(4)
O15 0.030(5) 0.052(6) 0.045(6) -0.013(5) -0.002(4) 0.007(4)
O16 0.037(5) 0.016(4) 0.083(7) -0.018(4) -0.006(5) 0.013(4)
O17 0.031(5) 0.028(5) 0.063(6) -0.001(4) 0.004(4) -0.010(4)
O18 0.058(7) 0.058(7) 0.077(8) 0.006(6) 0.014(6) 0.006(6)
O19 0.047(7) 0.107(10) 0.072(8) 0.007(7) 0.009(6) 0.023(7)
O20 0.013(7) 0.066(13) 0.023(8) 0.006(8) -0.001(6) 0.006(8)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.266(8) . ?
Cd1 O1 2.301(7) . ?
Cd1 N4 2.335(8) 1_655 ?
Cd1 N13 2.346(8) . ?
Cd1 N1 2.351(8) . ?
Cd1 O2 2.369(7) . ?
Cd2 O4 2.267(8) . ?
Cd2 N10 2.275(8) 1_565 ?
Cd2 N2 2.332(8) . ?
Cd2 O3 2.334(7) . ?
Cd2 N14 2.340(9) . ?
Cd2 N5 2.346(8) 1_655 ?
Cd2 H4B 2.4832 . ?
C1 N2 1.317(13) . ?
C1 N3 1.365(13) . ?
C1 H1 0.9300 . ?
C2 N1 1.319(13) . ?
C2 N3 1.342(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(14) . ?
C3 C8 1.359(15) . ?
C3 N3 1.464(12) . ?
C4 C5 1.405(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(15) . ?
C6 C9 1.524(14) . ?
C7 C8 1.387(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.517(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.383(15) . ?
C10 C15 1.394(15) . ?
C11 C12 1.389(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(14) . ?
C13 N6 1.446(12) . ?
C14 C15 1.412(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N5 1.310(12) . ?
C16 N6 1.344(12) . ?
C16 H16 0.9300 . ?
C17 N4 1.305(12) . ?
C17 N6 1.357(13) . ?
C17 H17 0.9300 . ?
C18 N8 1.302(13) . ?
C18 N9 1.354(13) . ?
C18 H18 0.9300 . ?
C19 N7 1.296(13) . ?
C19 N9 1.354(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(15) . ?
C20 C25 1.398(14) . ?
C20 N9 1.424(12) . ?
C21 C22 1.413(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(15) . ?
C23 C26 1.516(14) . ?
C24 C25 1.402(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.487(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.351(16) . ?
C27 C32 1.394(15) . ?
C28 C29 1.377(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(14) . ?
C30 N12 1.447(12) . ?
C31 C32 1.379(15) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N10 1.290(13) . ?
C33 N12 1.352(13) . ?
C33 H33 0.9300 . ?
C34 N11 1.299(14) . ?
C34 N12 1.370(13) . ?
C34 H34 0.9300 . ?
C35 N13 1.317(13) . ?
C35 N15 1.361(13) . ?
C35 H35 0.9300 . ?
C36 N14 1.319(13) . ?
C36 N15 1.337(13) . ?
C36 H36 0.9300 . ?
C37 C42 1.371(15) . ?
C37 C38 1.379(14) . ?
C37 N15 1.441(13) . ?
C38 C39 1.384(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(15) . ?
C40 C43 1.497(15) . ?
C41 C42 1.386(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.516(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.357(16) . ?
C44 C45 1.387(17) . ?
C45 C46 1.413(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.353(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(16) . ?
C47 N18 1.463(13) . ?
C48 C49 1.380(16) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 N16 1.319(15) . ?
C50 N18 1.379(14) . ?
C50 H50 0.9300 . ?
C51 N17 1.325(14) . ?
C51 N18 1.362(15) . ?
C51 H51 0.9300 . ?
N1 N2 1.375(12) . ?
N4 N5 1.367(11) . ?
N4 Cd1 2.335(8) 1_455 ?
N5 Cd2 2.346(8) 1_455 ?
N7 N8 1.394(11) . ?
N10 N11 1.413(12) . ?
N10 Cd2 2.275(8) 1_545 ?
N13 N14 1.366(12) . ?
N16 N17 1.395(13) . ?
N16 H16A 0.8600 . ?
N17 H17A 0.8600 . ?
N19 O5 1.201(13) . ?
N19 O7 1.250(13) . ?
N19 O6 1.279(15) . ?
N20 O8 1.243(13) . ?
N20 O9 1.265(13) . ?
N20 O10 1.270(13) . ?
N21 O11 1.237(13) . ?
N21 O12 1.256(12) . ?
N21 O13 1.270(12) . ?
N22 O15 1.210(12) . ?
N22 O16 1.260(11) . ?
N22 O14 1.265(12) . ?
O1 H1A 0.8687 . ?
O1 H1B 0.8940 . ?
O2 H2A 0.8523 . ?
O2 H2B 0.8876 . ?
O3 H0AA 0.8610 . ?
O3 H0AB 0.8607 . ?
O4 H4A 0.8829 . ?
O4 H4B 0.8281 . ?
O17 H17B 0.8774 . ?
O17 H17C 0.8451 . ?
O18 H18A 0.8926 . ?
O18 H18B 0.8767 . ?
O19 H19A 0.8501 . ?
O19 H19B 0.8502 . ?
O20 H20 0.8501 . ?

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
N7 Cd1 O1 89.6(3) . . ?
N7 Cd1 N4 177.4(3) . 1_655 ?
O1 Cd1 N4 87.8(3) . 1_655 ?
N7 Cd1 N13 99.0(3) . . ?
O1 Cd1 N13 168.9(3) . . ?
N4 Cd1 N13 83.6(3) 1_655 . ?
N7 Cd1 N1 91.4(3) . . ?
O1 Cd1 N1 88.6(3) . . ?
N4 Cd1 N1 88.7(3) 1_655 . ?
N13 Cd1 N1 98.1(3) . . ?
N7 Cd1 O2 94.2(3) . . ?
O1 Cd1 O2 87.8(3) . . ?
N4 Cd1 O2 85.6(3) 1_655 . ?
N13 Cd1 O2 84.6(3) . . ?
N1 Cd1 O2 173.3(3) . . ?
O4 Cd2 N10 90.9(3) . 1_565 ?
O4 Cd2 N2 90.2(3) . . ?
N10 Cd2 N2 96.0(3) 1_565 . ?
O4 Cd2 O3 79.5(3) . . ?
N10 Cd2 O3 87.9(3) 1_565 . ?
N2 Cd2 O3 169.1(3) . . ?
O4 Cd2 N14 169.1(3) . . ?
N10 Cd2 N14 88.4(3) 1_565 . ?
N2 Cd2 N14 100.7(3) . . ?
O3 Cd2 N14 89.5(3) . . ?
O4 Cd2 N5 98.3(3) . 1_655 ?
N10 Cd2 N5 169.3(3) 1_565 1_655 ?
N2 Cd2 N5 89.4(3) . 1_655 ?
O3 Cd2 N5 88.4(3) . 1_655 ?
N14 Cd2 N5 81.5(3) . 1_655 ?
O4 Cd2 H4B 19.4 . . ?
N10 Cd2 H4B 104.9 1_565 . ?
N2 Cd2 H4B 101.8 . . ?
O3 Cd2 H4B 67.3 . . ?
N14 Cd2 H4B 152.3 . . ?
N5 Cd2 H4B 82.9 1_655 . ?
N2 C1 N3 109.4(9) . . ?
N2 C1 H1 125.3 . . ?
N3 C1 H1 125.3 . . ?
N1 C2 N3 110.4(9) . . ?
N1 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
C4 C3 C8 121.8(10) . . ?
C4 C3 N3 119.0(9) . . ?
C8 C3 N3 119.2(9) . . ?
C3 C4 C5 119.4(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.5(9) . . ?
C7 C6 C9 119.9(10) . . ?
C5 C6 C9 120.6(9) . . ?
C8 C7 C6 119.7(10) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C3 C8 C7 120.0(10) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C6 112.0(8) . . ?
C10 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 119.6(9) . . ?
C11 C10 C9 119.0(10) . . ?
C15 C10 C9 121.4(10) . . ?
C10 C11 C12 121.1(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.5(10) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 122.3(9) . . ?
C14 C13 N6 118.6(8) . . ?
C12 C13 N6 119.1(8) . . ?
C13 C14 C15 118.6(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 120.0(10) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N5 C16 N6 108.7(8) . . ?
N5 C16 H16 125.6 . . ?
N6 C16 H16 125.6 . . ?
N4 C17 N6 108.4(9) . . ?
N4 C17 H17 125.8 . . ?
N6 C17 H17 125.8 . . ?
N8 C18 N9 112.3(9) . . ?
N8 C18 H18 123.8 . . ?
N9 C18 H18 123.8 . . ?
N7 C19 N9 110.1(9) . . ?
N7 C19 H19 125.0 . . ?
N9 C19 H19 125.0 . . ?
C21 C20 C25 120.5(9) . . ?
C21 C20 N9 120.1(9) . . ?
C25 C20 N9 119.3(9) . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.8(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.7(10) . . ?
C24 C23 C26 121.6(9) . . ?
C22 C23 C26 118.7(9) . . ?
C23 C24 C25 120.3(10) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.5(10) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C23 115.2(9) . . ?
C27 C26 H26A 108.5 . . ?
C23 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C23 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C32 117.3(10) . . ?
C28 C27 C26 122.4(10) . . ?
C32 C27 C26 120.1(10) . . ?
C27 C28 C29 123.1(10) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 118.2(10) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 N12 118.8(9) . . ?
C29 C30 N12 120.4(9) . . ?
C30 C31 C32 119.4(10) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 121.2(10) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
N10 C33 N12 112.2(9) . . ?
N10 C33 H33 123.9 . . ?
N12 C33 H33 123.9 . . ?
N11 C34 N12 111.8(10) . . ?
N11 C34 H34 124.1 . . ?
N12 C34 H34 124.1 . . ?
N13 C35 N15 109.2(9) . . ?
N13 C35 H35 125.4 . . ?
N15 C35 H35 125.4 . . ?
N14 C36 N15 110.9(9) . . ?
N14 C36 H36 124.6 . . ?
N15 C36 H36 124.6 . . ?
C42 C37 C38 121.1(10) . . ?
C42 C37 N15 119.4(9) . . ?
C38 C37 N15 119.4(9) . . ?
C37 C38 C39 119.6(10) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.3(10) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.7(10) . . ?
C41 C40 C43 121.0(10) . . ?
C39 C40 C43 120.1(10) . . ?
C40 C41 C42 121.2(10) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 119.0(10) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C40 C43 C44 109.2(8) . . ?
C40 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
C40 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C49 C44 C45 118.9(11) . . ?
C49 C44 C43 122.2(11) . . ?
C45 C44 C43 118.6(11) . . ?
C44 C45 C46 119.9(12) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.4(11) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.6(10) . . ?
C46 C47 N18 119.3(10) . . ?
C48 C47 N18 119.9(10) . . ?
C47 C48 C49 119.5(10) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 121.6(11) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
N16 C50 N18 110.3(10) . . ?
N16 C50 H50 124.8 . . ?
N18 C50 H50 124.8 . . ?
N17 C51 N18 108.0(10) . . ?
N17 C51 H51 126.0 . . ?
N18 C51 H51 126.0 . . ?
C2 N1 N2 106.9(8) . . ?
C2 N1 Cd1 128.4(7) . . ?
N2 N1 Cd1 124.2(6) . . ?
C1 N2 N1 107.6(8) . . ?
C1 N2 Cd2 127.1(7) . . ?
N1 N2 Cd2 125.0(6) . . ?
C2 N3 C1 105.7(8) . . ?
C2 N3 C3 128.1(8) . . ?
C1 N3 C3 126.1(8) . . ?
C17 N4 N5 108.0(8) . . ?
C17 N4 Cd1 127.5(7) . 1_455 ?
N5 N4 Cd1 123.4(6) . 1_455 ?
C16 N5 N4 107.8(8) . . ?
C16 N5 Cd2 126.5(6) . 1_455 ?
N4 N5 Cd2 125.7(6) . 1_455 ?
C16 N6 C17 107.0(8) . . ?
C16 N6 C13 126.7(8) . . ?
C17 N6 C13 126.2(8) . . ?
C19 N7 N8 108.6(8) . . ?
C19 N7 Cd1 125.6(7) . . ?
N8 N7 Cd1 125.4(6) . . ?
C18 N8 N7 104.7(8) . . ?
C18 N9 C19 104.3(8) . . ?
C18 N9 C20 131.3(9) . . ?
C19 N9 C20 124.4(8) . . ?
C33 N10 N11 106.8(8) . . ?
C33 N10 Cd2 130.1(7) . 1_545 ?
N11 N10 Cd2 122.4(6) . 1_545 ?
C34 N11 N10 105.7(9) . . ?
C33 N12 C34 103.5(8) . . ?
C33 N12 C30 127.8(8) . . ?
C34 N12 C30 128.6(8) . . ?
C35 N13 N14 108.0(8) . . ?
C35 N13 Cd1 124.3(7) . . ?
N14 N13 Cd1 127.3(6) . . ?
C36 N14 N13 106.5(8) . . ?
C36 N14 Cd2 131.4(7) . . ?
N13 N14 Cd2 122.1(6) . . ?
C36 N15 C35 105.4(8) . . ?
C36 N15 C37 127.3(9) . . ?
C35 N15 C37 127.1(9) . . ?
C50 N16 N17 105.6(8) . . ?
C50 N16 H16A 127.2 . . ?
N17 N16 H16A 127.2 . . ?
C51 N17 N16 109.6(9) . . ?
C51 N17 H17A 125.2 . . ?
N16 N17 H17A 125.2 . . ?
C51 N18 C50 106.4(10) . . ?
C51 N18 C47 126.6(10) . . ?
C50 N18 C47 126.5(10) . . ?
O5 N19 O7 124.0(11) . . ?
O5 N19 O6 118.6(12) . . ?
O7 N19 O6 116.9(11) . . ?
O8 N20 O9 120.2(10) . . ?
O8 N20 O10 121.4(10) . . ?
O9 N20 O10 118.4(10) . . ?
O11 N21 O12 120.6(10) . . ?
O11 N21 O13 118.8(10) . . ?
O12 N21 O13 120.5(10) . . ?
O15 N22 O16 119.4(10) . . ?
O15 N22 O14 121.9(9) . . ?
O16 N22 O14 118.7(9) . . ?
Cd1 O1 H1A 137.1 . . ?
Cd1 O1 H1B 118.8 . . ?
H1A O1 H1B 102.3 . . ?
Cd1 O2 H2A 115.4 . . ?
Cd1 O2 H2B 100.8 . . ?
H2A O2 H2B 106.6 . . ?
Cd2 O3 H0AA 109.7 . . ?
Cd2 O3 H0AB 110.0 . . ?
H0AA O3 H0AB 108.9 . . ?
Cd2 O4 H4A 157.5 . . ?
Cd2 O4 H4B 95.2 . . ?
H4A O4 H4B 106.6 . . ?
H17B O17 H17C 101.6 . . ?
H18A O18 H18B 101.8 . . ?
H19A O19 H19B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19B O10 0.85 2.06 2.861(16) 157.8 .
O18 H18B O19 0.88 1.83 2.695(17) 166.4 7_755
O17 H17C O11 0.85 1.97 2.817(13) 176.2 .
O17 H17B O9 0.88 1.89 2.767(13) 176.9 1_455
O4 H4A O18 0.88 1.95 2.634(13) 133.1 .
O2 H2A O14 0.85 2.04 2.849(11) 158.4 5_756
O1 H1B O17 0.89 1.82 2.696(11) 164.7 1_645
N17 H17A O4 0.86 1.99 2.825(13) 162.0 5_765
N16 H16A O2 0.86 2.07 2.924(11) 169.1 3_455

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.915
_refine_diff_density_min         -3.264
_refine_diff_density_rms         0.196
# Attachment 'shelxs .cif'

data_shelxs
_database_code_depnum_ccdc_archive 'CCDC 776919'
#TrackingRef 'shelxs .cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H52 N22 O17 Zn2'
_chemical_formula_weight         1375.93

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/c

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'

_cell_length_a                   19.756(3)
_cell_length_b                   16.208(2)
_cell_length_c                   19.190(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.206(4)
_cell_angle_gamma                90.00
_cell_volume                     6081.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2831
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36626
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10652
_reflns_number_gt                7521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
DFIX 1.37 0.01 C45 C47 C47 C49
DFIX 1.37 0.01 N16 N17
DFIX 1.22 0.01 N22 O14 N22 O15 N22 O16
DFIX 2.05 0.01 O14 O15 O14 O16 O15 O16
DFIX 1.19 0.01 O9 N20
DFIX 1.22 0.01 N22B O14B N22B O15B N22B O16B
DFIX 2.05 0.01 O14B O15B O14B O16B O15B O16B
FLAT 0.01 O15B N22B O16B O14B
DELU N22 O14 O15 O16 N22B O14B O15B O16B
SIMU 0.01 0.02 1.7 C47 C51
SIMU N22 O14 O15 O16 N22B O14B O15B O16B
ISOR 0.01 0.02 C47 C51
ISOR 0.005 0.01 O15B O16B N22B O14B O15 O9
ISOR 0.01 0.02 N19 O5 O6 O7 N22 O17 O18 N16 N17
It should be noted C45 C47 C49 C51 N16 N17 in the BTPM N22 O14 O15 O16 in NO3-
ion N22B O14B O15B O16B in NO3- ion N20 O9 in the NO3- ion were treated by
disorder and these atoms were refined anisotropically with application of
restrains on bond distence and thermal parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1537P)^2^+24.1352P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10652
_refine_ls_number_parameters     876
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.2825
_refine_ls_wR_factor_gt          0.2572
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.74641(4) 0.61568(5) 0.36617(4) 0.0325(3) Uani 1 1 d . . .
Zn2 Zn 0.72658(4) 0.61745(5) 0.16383(4) 0.0319(3) Uani 1 1 d . . .
C1 C 0.6624(4) 0.4512(4) 0.2048(4) 0.0373(17) Uani 1 1 d . . .
H1 H 0.6498 0.4368 0.1579 0.045 Uiso 1 1 calc R . .
C2 C 0.6749(4) 0.4500(5) 0.3179(4) 0.0401(17) Uani 1 1 d . . .
H2 H 0.6727 0.4346 0.3642 0.048 Uiso 1 1 calc R . .
C3 C 0.6066(3) 0.3319(4) 0.2587(4) 0.0336(16) Uani 1 1 d . . .
C4 C 0.5901(5) 0.2902(5) 0.1967(5) 0.060(2) Uani 1 1 d . . .
H4 H 0.6061 0.3081 0.1560 0.072 Uiso 1 1 calc R . .
C5 C 0.5840(4) 0.3050(5) 0.3194(5) 0.054(2) Uani 1 1 d . . .
H5 H 0.5963 0.3332 0.3615 0.065 Uiso 1 1 calc R . .
C6 C 0.5490(5) 0.2207(5) 0.1957(6) 0.065(3) Uani 1 1 d . . .
H6 H 0.5376 0.1924 0.1535 0.078 Uiso 1 1 calc R . .
C7 C 0.5424(5) 0.2347(6) 0.3173(6) 0.060(2) Uani 1 1 d . . .
H7 H 0.5268 0.2167 0.3581 0.072 Uiso 1 1 calc R . .
C8 C 0.5244(4) 0.1918(5) 0.2551(5) 0.046(2) Uani 1 1 d . . .
C9 C 0.4778(4) 0.1178(5) 0.2528(7) 0.064(3) Uani 1 1 d . . .
H9A H 0.4451 0.1201 0.2100 0.076 Uiso 1 1 calc R . .
H9B H 0.4524 0.1204 0.2924 0.076 Uiso 1 1 calc R . .
C10 C 0.5155(4) 0.0362(5) 0.2551(6) 0.050(2) Uani 1 1 d . . .
C11 C 0.5378(7) 0.0048(7) 0.1965(7) 0.091(4) Uani 1 1 d . . .
H11 H 0.5295 0.0341 0.1545 0.109 Uiso 1 1 calc R . .
C12 C 0.5290(5) -0.0081(6) 0.3154(6) 0.067(3) Uani 1 1 d . . .
H12 H 0.5146 0.0127 0.3560 0.080 Uiso 1 1 calc R . .
C13 C 0.5727(7) -0.0700(6) 0.1980(6) 0.086(4) Uani 1 1 d . . .
H13 H 0.5872 -0.0906 0.1573 0.103 Uiso 1 1 calc R . .
C14 C 0.5635(5) -0.0835(6) 0.3192(5) 0.059(2) Uani 1 1 d . . .
H14 H 0.5712 -0.1129 0.3612 0.071 Uiso 1 1 calc R . .
C15 C 0.5855(4) -0.1129(4) 0.2596(4) 0.0368(16) Uani 1 1 d . . .
C16 C 0.6390(3) -0.2326(4) 0.2058(4) 0.0355(16) Uani 1 1 d . . .
H16 H 0.6268 -0.2176 0.1590 0.043 Uiso 1 1 calc R . .
C17 C 0.6498(4) -0.2333(4) 0.3189(4) 0.0356(16) Uani 1 1 d . . .
H17 H 0.6463 -0.2189 0.3651 0.043 Uiso 1 1 calc R . .
C18 C 0.8258(4) 0.5474(6) 0.5034(4) 0.050(2) Uani 1 1 d . . .
H18 H 0.8094 0.5883 0.5306 0.060 Uiso 1 1 calc R . .
C19 C 0.8808(4) 0.4443(6) 0.4708(4) 0.050(2) Uani 1 1 d . . .
H19 H 0.9102 0.3993 0.4719 0.060 Uiso 1 1 calc R . .
C20 C 0.9083(4) 0.4855(5) 0.5995(4) 0.0426(18) Uani 1 1 d . . .
C21 C 0.9787(4) 0.4922(5) 0.6097(4) 0.0464(19) Uani 1 1 d . . .
H21 H 1.0027 0.4965 0.5715 0.056 Uiso 1 1 calc R . .
C22 C 0.8713(4) 0.4761(6) 0.6557(4) 0.050(2) Uani 1 1 d . . .
H22 H 0.8241 0.4685 0.6480 0.060 Uiso 1 1 calc R . .
C23 C 1.0125(4) 0.4922(5) 0.6773(4) 0.0403(18) Uani 1 1 d . . .
H23 H 1.0600 0.4955 0.6846 0.048 Uiso 1 1 calc R . .
C24 C 0.9068(4) 0.4785(6) 0.7233(4) 0.052(2) Uani 1 1 d . . .
H24 H 0.8829 0.4740 0.7615 0.062 Uiso 1 1 calc R . .
C25 C 0.9776(4) 0.4874(5) 0.7353(4) 0.0417(18) Uani 1 1 d . . .
C26 C 1.0177(4) 0.4884(7) 0.8090(4) 0.060(3) Uani 1 1 d . . .
H26A H 1.0465 0.4398 0.8148 0.072 Uiso 1 1 calc R . .
H26B H 1.0474 0.5363 0.8133 0.072 Uiso 1 1 calc R . .
C27 C 0.9748(4) 0.4905(6) 0.8674(4) 0.044(2) Uani 1 1 d . . .
C28 C 0.9619(5) 0.5650(7) 0.8993(5) 0.064(3) Uani 1 1 d . . .
H28 H 0.9804 0.6137 0.8846 0.077 Uiso 1 1 calc R . .
C29 C 0.9478(5) 0.4213(6) 0.8906(4) 0.059(2) Uani 1 1 d . . .
H29 H 0.9575 0.3711 0.8708 0.070 Uiso 1 1 calc R . .
C30 C 0.9215(5) 0.5667(6) 0.9532(5) 0.054(2) Uani 1 1 d . . .
H30 H 0.9139 0.6164 0.9750 0.065 Uiso 1 1 calc R . .
C31 C 0.9057(5) 0.4218(6) 0.9435(5) 0.060(2) Uani 1 1 d . . .
H31 H 0.8868 0.3731 0.9575 0.072 Uiso 1 1 calc R . .
C32 C 0.8929(4) 0.4956(5) 0.9741(4) 0.0358(16) Uani 1 1 d . . .
C33 C 0.8206(4) 0.5646(5) 1.0537(4) 0.0452(19) Uani 1 1 d . . .
H33 H 0.8236 0.6180 1.0364 0.054 Uiso 1 1 calc R . .
C34 C 0.8327(5) 0.4366(5) 1.0687(5) 0.058(2) Uani 1 1 d . . .
H34 H 0.8466 0.3822 1.0642 0.070 Uiso 1 1 calc R . .
C35 C 0.8861(4) 0.6762(5) 0.3278(4) 0.0394(17) Uani 1 1 d . . .
H35 H 0.9047 0.6781 0.3751 0.047 Uiso 1 1 calc R . .
C36 C 0.8733(4) 0.6884(5) 0.2163(4) 0.0417(18) Uani 1 1 d . . .
H36 H 0.8812 0.6997 0.1707 0.050 Uiso 1 1 calc R . .
C37 C 0.9867(4) 0.7358(5) 0.2788(5) 0.0445(19) Uani 1 1 d . . .
C38 C 1.0352(4) 0.7179(6) 0.3359(5) 0.052(2) Uani 1 1 d . . .
H38 H 1.0225 0.6902 0.3745 0.063 Uiso 1 1 calc R . .
C39 C 1.0040(5) 0.7811(6) 0.2226(5) 0.059(2) Uani 1 1 d . . .
H39 H 0.9708 0.7961 0.1854 0.070 Uiso 1 1 calc R . .
C40 C 1.1024(4) 0.7407(6) 0.3358(5) 0.056(2) Uani 1 1 d . . .
H40 H 1.1349 0.7280 0.3743 0.067 Uiso 1 1 calc R . .
C41 C 1.0725(5) 0.8037(6) 0.2232(6) 0.064(3) Uani 1 1 d . . .
H41 H 1.0847 0.8334 0.1854 0.077 Uiso 1 1 calc R . .
C42 C 1.1222(4) 0.7832(6) 0.2781(6) 0.062(3) Uani 1 1 d . . .
C43 C 1.1963(5) 0.8032(7) 0.2763(7) 0.081(4) Uani 1 1 d . . .
H43A H 1.2217 0.7963 0.3231 0.097 Uiso 1 1 calc R . .
H43B H 1.2004 0.8603 0.2626 0.097 Uiso 1 1 calc R . .
C44 C 1.2268(4) 0.7473(6) 0.2245(6) 0.064(3) Uani 1 1 d . . .
C45 C 1.2573(5) 0.6744(8) 0.2383(8) 0.108(5) Uani 1 1 d D . .
H45 H 1.2624 0.6517 0.2832 0.129 Uiso 1 1 calc R . .
C46 C 1.2224(6) 0.7742(11) 0.1544(8) 0.105(5) Uani 1 1 d . . .
H46 H 1.1962 0.8215 0.1442 0.126 Uiso 1 1 calc R . .
C47 C 1.2817(7) 0.6329(9) 0.1810(6) 0.108(4) Uani 1 1 d DU . .
H47 H 1.3022 0.5813 0.1874 0.129 Uiso 1 1 calc R . .
C48 C 1.2487(7) 0.7445(9) 0.1014(9) 0.102(4) Uani 1 1 d . . .
H48 H 1.2493 0.7717 0.0588 0.123 Uiso 1 1 calc R . .
C49 C 1.2740(8) 0.6710(7) 0.1161(5) 0.092(4) Uani 1 1 d D . .
C50 C 1.3166(5) 0.5399(7) 0.0556(6) 0.069(3) Uani 1 1 d . . .
H50 H 1.3029 0.4979 0.0834 0.083 Uiso 1 1 calc R . .
C51 C 1.3423(10) 0.6651(13) 0.0060(9) 0.138(6) Uani 1 1 d U . .
H51 H 1.3433 0.7217 -0.0018 0.165 Uiso 1 1 calc R . .
N1 N 0.6974(3) 0.5175(4) 0.2264(3) 0.0349(13) Uani 1 1 d . . .
N2 N 0.7054(3) 0.5168(4) 0.2987(3) 0.0346(13) Uani 1 1 d . . .
N3 N 0.6472(3) 0.4069(3) 0.2602(3) 0.0311(13) Uani 1 1 d . . .
N4 N 0.6820(3) -0.2984(4) 0.2997(3) 0.0315(13) Uani 1 1 d . . .
N5 N 0.6748(3) -0.2979(3) 0.2269(3) 0.0308(13) Uani 1 1 d . . .
N6 N 0.6223(3) -0.1900(3) 0.2610(3) 0.0315(13) Uani 1 1 d . . .
N7 N 0.8079(3) 0.5377(4) 0.4353(3) 0.0397(15) Uani 1 1 d . . .
N8 N 0.8441(4) 0.4712(4) 0.4147(3) 0.0486(17) Uani 1 1 d . . .
N9 N 0.8715(3) 0.4890(4) 0.5278(3) 0.0420(15) Uani 1 1 d . . .
N10 N 0.7869(3) 0.5448(4) 1.1046(3) 0.0396(15) Uani 1 1 d . . .
N11 N 0.7939(4) 0.4605(5) 1.1141(4) 0.063(2) Uani 1 1 d . . .
N12 N 0.8506(3) 0.4984(4) 1.0290(3) 0.0363(14) Uani 1 1 d . . .
N13 N 0.8263(3) 0.6461(4) 0.3046(3) 0.0353(13) Uani 1 1 d . . .
N14 N 0.8174(3) 0.6550(4) 0.2327(3) 0.0341(13) Uani 1 1 d . . .
N15 N 0.9180(3) 0.7043(4) 0.2751(3) 0.0358(14) Uani 1 1 d . . .
N16 N 1.3475(8) 0.5373(9) -0.0049(8) 0.135(5) Uani 1 1 d DU . .
N17 N 1.3679(8) 0.6112(9) -0.0326(7) 0.133(5) Uani 1 1 d DU . .
N18 N 1.3125(6) 0.6286(8) 0.0615(6) 0.100(3) Uani 1 1 d . . .
N19 N 0.7786(6) 0.8890(9) 0.3303(7) 0.107(4) Uani 1 1 d U . .
N20 N 0.4249(6) 0.2573(8) 0.4984(6) 0.096(4) Uani 1 1 d D A 1
N21 N 0.9532(4) 0.7124(5) 0.5276(4) 0.060(2) Uani 1 1 d . . .
N22 N 0.6909(11) 0.4143(12) 0.5379(10) 0.178(9) Uani 0.750(12) 1 d PDU B 1
N22B N 0.541(2) 0.464(4) 0.481(3) 0.28(3) Uani 0.250(12) 1 d PDU . 2
O1 O 0.7814(3) 0.7212(4) 0.4354(3) 0.0533(15) Uani 1 1 d . . .
O2 O 0.6648(3) 0.5995(4) 0.4266(3) 0.0589(16) Uani 1 1 d . . .
O3 O 0.6370(3) 0.5911(4) 0.0926(3) 0.0517(14) Uani 1 1 d . . .
O4 O 0.7419(3) 0.7194(3) 0.0940(3) 0.0470(13) Uani 1 1 d . . .
O5 O 0.8119(7) 0.8398(7) 0.2919(9) 0.182(6) Uani 1 1 d U . .
O6 O 0.7558(8) 0.9494(9) 0.2970(9) 0.176(5) Uani 1 1 d U . .
O7 O 0.7568(7) 0.8877(7) 0.3942(6) 0.153(5) Uani 1 1 d U . .
O8 O 0.4491(6) 0.2266(10) 0.4510(5) 0.153(5) Uani 1 1 d . A 1
O9 O 0.4543(10) 0.3052(12) 0.5397(9) 0.237(8) Uani 1 1 d DU A 1
O10 O 0.3741(6) 0.2388(9) 0.5167(6) 0.147(5) Uani 1 1 d . A 1
O11 O 0.9033(5) 0.7469(6) 0.5427(6) 0.117(4) Uani 1 1 d . . .
O12 O 0.9495(6) 0.6536(7) 0.4843(5) 0.119(3) Uani 1 1 d . . .
O13 O 1.0115(5) 0.7248(7) 0.5547(6) 0.130(4) Uani 1 1 d . . .
O14 O 0.6919(10) 0.4847(11) 0.5596(9) 0.190(8) Uani 0.750(12) 1 d PDU B 1
O15 O 0.7349(12) 0.3663(12) 0.5617(11) 0.222(9) Uani 0.750(12) 1 d PDU B 1
O16 O 0.6642(11) 0.4021(15) 0.4786(9) 0.227(10) Uani 0.750(12) 1 d PDU B 1
O17 O 0.8192(11) 0.8434(12) 0.1487(10) 0.036(7) Uani 0.244(18) 1 d PU C 1
O18 O 0.7494(9) 0.8814(8) 0.1575(9) 0.146(7) Uani 0.756(18) 1 d PU C 2
O14B O 0.584(4) 0.477(5) 0.445(4) 0.28(3) Uani 0.250(12) 1 d PDU B 2
O15B O 0.527(4) 0.395(4) 0.494(4) 0.28(3) Uani 0.250(12) 1 d PDU . 2
O16B O 0.512(5) 0.520(4) 0.504(7) 0.28(3) Uani 0.250(12) 1 d PDU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0355(5) 0.0315(5) 0.0303(5) -0.0001(3) 0.0038(3) 0.0004(3)
Zn2 0.0370(5) 0.0284(5) 0.0313(5) 0.0002(3) 0.0084(3) -0.0006(3)
C1 0.044(4) 0.033(4) 0.034(4) -0.002(3) 0.003(3) -0.007(3)
C2 0.055(5) 0.032(4) 0.033(4) 0.004(3) 0.004(3) -0.001(3)
C3 0.029(3) 0.023(4) 0.049(4) 0.006(3) 0.003(3) 0.005(3)
C4 0.079(6) 0.037(5) 0.064(6) -0.004(4) 0.015(5) -0.022(4)
C5 0.058(5) 0.040(5) 0.067(6) -0.002(4) 0.015(4) -0.014(4)
C6 0.065(6) 0.036(5) 0.092(8) -0.017(5) 0.001(5) -0.010(4)
C7 0.057(5) 0.043(5) 0.081(7) 0.015(5) 0.017(5) -0.006(4)
C8 0.029(4) 0.025(4) 0.086(6) 0.006(4) 0.010(4) 0.008(3)
C9 0.036(4) 0.024(4) 0.130(9) 0.001(5) 0.013(5) 0.004(3)
C10 0.026(4) 0.024(4) 0.101(7) 0.000(4) 0.010(4) 0.000(3)
C11 0.138(11) 0.045(6) 0.090(8) 0.020(6) 0.017(8) 0.043(7)
C12 0.071(6) 0.049(6) 0.085(7) -0.008(5) 0.029(5) 0.017(5)
C13 0.143(11) 0.045(6) 0.078(7) 0.012(5) 0.041(7) 0.045(7)
C14 0.070(6) 0.043(5) 0.066(6) 0.004(4) 0.013(5) 0.025(4)
C15 0.035(4) 0.022(4) 0.052(5) 0.002(3) 0.003(3) 0.004(3)
C16 0.034(4) 0.026(4) 0.047(4) 0.001(3) 0.005(3) 0.000(3)
C17 0.038(4) 0.026(4) 0.044(4) 0.000(3) 0.008(3) 0.002(3)
C18 0.065(5) 0.054(5) 0.034(4) -0.002(4) 0.014(4) 0.016(4)
C19 0.048(5) 0.065(6) 0.036(4) 0.003(4) 0.006(4) 0.014(4)
C20 0.052(5) 0.048(5) 0.028(4) 0.006(3) 0.004(3) 0.011(4)
C21 0.041(4) 0.058(5) 0.042(5) 0.002(4) 0.012(3) 0.004(4)
C22 0.032(4) 0.082(7) 0.038(4) 0.010(4) 0.007(3) 0.011(4)
C23 0.043(4) 0.048(5) 0.030(4) 0.005(3) 0.006(3) 0.007(3)
C24 0.042(4) 0.085(7) 0.032(4) 0.008(4) 0.014(3) 0.021(4)
C25 0.043(4) 0.047(5) 0.034(4) 0.000(3) 0.005(3) 0.012(3)
C26 0.043(5) 0.107(8) 0.030(4) -0.006(5) 0.005(3) 0.008(5)
C27 0.037(4) 0.067(6) 0.028(4) -0.003(4) 0.000(3) 0.013(4)
C28 0.069(6) 0.069(7) 0.058(6) 0.008(5) 0.027(5) 0.008(5)
C29 0.082(7) 0.052(6) 0.045(5) -0.013(4) 0.021(5) 0.018(5)
C30 0.063(5) 0.044(5) 0.061(6) -0.007(4) 0.029(4) 0.007(4)
C31 0.081(7) 0.042(5) 0.063(6) -0.009(4) 0.028(5) -0.003(5)
C32 0.035(4) 0.035(4) 0.036(4) 0.001(3) 0.003(3) 0.008(3)
C33 0.059(5) 0.040(5) 0.041(4) 0.008(3) 0.023(4) 0.005(4)
C34 0.073(6) 0.036(5) 0.073(6) 0.002(4) 0.035(5) 0.012(4)
C35 0.033(4) 0.045(5) 0.040(4) -0.006(3) 0.002(3) -0.003(3)
C36 0.032(4) 0.044(5) 0.049(5) 0.005(4) 0.008(3) -0.001(3)
C37 0.038(4) 0.036(4) 0.062(5) -0.009(4) 0.014(4) -0.004(3)
C38 0.041(4) 0.058(6) 0.057(5) -0.001(4) 0.003(4) -0.005(4)
C39 0.047(5) 0.064(6) 0.067(6) 0.000(5) 0.016(4) -0.010(4)
C40 0.033(4) 0.051(5) 0.081(7) -0.015(5) -0.001(4) -0.006(4)
C41 0.054(5) 0.067(6) 0.077(7) -0.015(5) 0.027(5) -0.020(5)
C42 0.039(5) 0.054(6) 0.094(8) -0.037(5) 0.016(5) -0.009(4)
C43 0.040(5) 0.066(7) 0.140(10) -0.049(7) 0.028(6) -0.021(5)
C44 0.033(4) 0.066(7) 0.096(8) -0.039(6) 0.017(5) -0.014(4)
C45 0.054(6) 0.072(8) 0.193(15) -0.055(9) 0.002(8) -0.013(6)
C46 0.050(6) 0.175(15) 0.095(10) -0.033(10) 0.026(7) -0.009(7)
C47 0.089(7) 0.109(8) 0.129(8) 0.004(7) 0.031(7) 0.031(6)
C48 0.094(9) 0.086(10) 0.122(12) 0.022(9) -0.003(9) 0.001(8)
C49 0.172(13) 0.046(6) 0.049(6) 0.000(5) -0.016(7) -0.016(7)
C50 0.052(5) 0.086(8) 0.067(7) -0.036(6) -0.002(5) 0.006(5)
C51 0.154(10) 0.131(10) 0.134(9) -0.020(8) 0.040(8) -0.014(8)
N1 0.042(3) 0.027(3) 0.036(3) -0.002(3) 0.008(3) -0.004(3)
N2 0.044(3) 0.032(3) 0.028(3) 0.002(2) 0.004(3) -0.002(3)
N3 0.035(3) 0.023(3) 0.036(3) 0.001(2) 0.004(2) 0.001(2)
N4 0.029(3) 0.029(3) 0.036(3) -0.002(2) 0.005(2) 0.004(2)
N5 0.029(3) 0.027(3) 0.036(3) 0.001(2) 0.002(2) -0.001(2)
N6 0.031(3) 0.020(3) 0.043(3) -0.006(3) 0.004(3) 0.000(2)
N7 0.044(3) 0.045(4) 0.031(3) 0.000(3) 0.004(3) 0.008(3)
N8 0.057(4) 0.052(4) 0.036(4) -0.002(3) 0.004(3) 0.016(3)
N9 0.045(4) 0.050(4) 0.030(3) 0.006(3) 0.003(3) 0.013(3)
N10 0.048(4) 0.039(4) 0.033(3) 0.002(3) 0.011(3) 0.002(3)
N11 0.083(6) 0.041(4) 0.073(5) 0.012(4) 0.037(4) 0.012(4)
N12 0.048(3) 0.034(3) 0.028(3) 0.005(3) 0.009(3) 0.012(3)
N13 0.034(3) 0.039(3) 0.034(3) -0.002(3) 0.009(3) -0.004(3)
N14 0.032(3) 0.037(3) 0.035(3) 0.003(3) 0.008(2) -0.004(3)
N15 0.027(3) 0.037(4) 0.044(4) -0.002(3) 0.005(3) -0.003(2)
N16 0.138(8) 0.127(8) 0.138(8) -0.007(7) 0.016(7) -0.002(7)
N17 0.161(9) 0.132(9) 0.109(7) -0.018(7) 0.035(7) 0.017(7)
N18 0.108(8) 0.110(9) 0.084(7) -0.023(6) 0.016(6) -0.022(7)
N19 0.102(7) 0.106(8) 0.110(7) 0.022(6) 0.009(6) -0.014(6)
N20 0.085(7) 0.121(9) 0.082(7) -0.061(7) 0.014(6) -0.012(7)
N21 0.066(5) 0.059(5) 0.049(5) 0.001(4) -0.006(4) -0.014(4)
N22 0.182(12) 0.184(11) 0.161(11) -0.022(9) 0.003(8) -0.021(9)
N22B 0.28(3) 0.28(3) 0.28(3) 0.000(5) 0.040(6) 0.000(5)
O1 0.055(3) 0.053(4) 0.050(3) -0.009(3) -0.001(3) -0.004(3)
O2 0.063(4) 0.062(4) 0.058(4) 0.002(3) 0.027(3) 0.000(3)
O3 0.060(4) 0.049(3) 0.041(3) -0.005(3) -0.008(3) -0.005(3)
O4 0.058(3) 0.039(3) 0.045(3) 0.010(2) 0.015(3) 0.003(3)
O5 0.167(10) 0.091(8) 0.287(14) -0.075(9) 0.025(10) 0.036(7)
O6 0.168(10) 0.118(9) 0.243(13) 0.050(9) 0.036(9) 0.045(8)
O7 0.185(10) 0.149(10) 0.108(8) -0.004(7) -0.034(7) -0.075(8)
O8 0.113(8) 0.263(16) 0.093(7) -0.047(9) 0.049(6) -0.048(9)
O9 0.224(11) 0.244(11) 0.237(11) -0.028(9) 0.015(9) -0.015(9)
O10 0.114(9) 0.216(14) 0.118(9) -0.061(8) 0.040(7) -0.027(9)
O11 0.091(6) 0.102(7) 0.168(10) 0.027(6) 0.049(6) 0.043(5)
O12 0.146(9) 0.129(8) 0.079(6) -0.023(6) 0.008(6) -0.035(7)
O13 0.082(6) 0.148(9) 0.149(9) -0.060(7) -0.024(6) 0.011(6)
O14 0.203(18) 0.191(13) 0.182(16) -0.044(13) 0.049(14) -0.064(12)
O15 0.219(12) 0.224(12) 0.220(12) 0.025(9) 0.022(8) 0.001(9)
O16 0.22(2) 0.33(3) 0.129(13) -0.073(14) 0.016(11) -0.048(18)
O17 0.045(12) 0.027(11) 0.038(11) -0.003(8) 0.010(8) -0.010(8)
O18 0.172(13) 0.080(9) 0.195(13) 0.037(8) 0.058(10) -0.076(8)
O14B 0.28(3) 0.28(3) 0.28(3) 0.000(9) 0.039(11) -0.001(9)
O15B 0.28(3) 0.28(3) 0.28(3) 0.000(5) 0.040(6) -0.001(5)
O16B 0.28(3) 0.28(3) 0.28(3) 0.000(5) 0.040(6) -0.001(5)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 2.091(6) . ?
Zn1 O2 2.133(6) . ?
Zn1 N2 2.145(6) . ?
Zn1 N13 2.159(6) . ?
Zn1 N4 2.173(6) 1_565 ?
Zn1 O1 2.215(6) . ?
Zn2 N10 2.118(6) 1_554 ?
Zn2 O3 2.119(5) . ?
Zn2 N1 2.144(6) . ?
Zn2 N14 2.158(6) . ?
Zn2 O4 2.176(5) . ?
Zn2 N5 2.180(6) 1_565 ?
C1 N1 1.312(9) . ?
C1 N3 1.351(9) . ?
C1 H1 0.9300 . ?
C2 N2 1.318(9) . ?
C2 N3 1.358(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(11) . ?
C3 C5 1.376(11) . ?
C3 N3 1.454(9) . ?
C4 C6 1.387(12) . ?
C4 H4 0.9300 . ?
C5 C7 1.401(12) . ?
C5 H5 0.9300 . ?
C6 C8 1.383(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.509(11) . ?
C9 C10 1.515(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.356(13) . ?
C10 C11 1.362(15) . ?
C11 C13 1.394(13) . ?
C11 H11 0.9300 . ?
C12 C14 1.396(12) . ?
C12 H12 0.9300 . ?
C13 C15 1.363(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(12) . ?
C14 H14 0.9300 . ?
C15 N6 1.443(8) . ?
C16 N5 1.303(9) . ?
C16 N6 1.346(9) . ?
C16 H16 0.9300 . ?
C17 N4 1.313(9) . ?
C17 N6 1.359(9) . ?
C17 H17 0.9300 . ?
C18 N7 1.314(9) . ?
C18 N9 1.346(10) . ?
C18 H18 0.9300 . ?
C19 N8 1.286(10) . ?
C19 N9 1.347(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(11) . ?
C20 C22 1.396(10) . ?
C20 N9 1.462(9) . ?
C21 C23 1.372(10) . ?
C21 H21 0.9300 . ?
C22 C24 1.385(11) . ?
C22 H22 0.9300 . ?
C23 C25 1.394(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.518(11) . ?
C26 C27 1.499(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.344(13) . ?
C27 C28 1.394(13) . ?
C28 C30 1.394(12) . ?
C28 H28 0.9300 . ?
C29 C31 1.400(12) . ?
C29 H29 0.9300 . ?
C30 C32 1.368(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(11) . ?
C31 H31 0.9300 . ?
C32 N12 1.436(9) . ?
C33 N10 1.300(9) . ?
C33 N12 1.345(10) . ?
C33 H33 0.9300 . ?
C34 N11 1.300(10) . ?
C34 N12 1.335(10) . ?
C34 H34 0.9300 . ?
C35 N13 1.296(9) . ?
C35 N15 1.346(9) . ?
C35 H35 0.9300 . ?
C36 N14 1.307(9) . ?
C36 N15 1.355(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(12) . ?
C37 C39 1.387(12) . ?
C37 N15 1.443(9) . ?
C38 C40 1.378(11) . ?
C38 H38 0.9300 . ?
C39 C41 1.400(12) . ?
C39 H39 0.9300 . ?
C40 C42 1.406(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.503(11) . ?
C43 C44 1.532(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.335(16) . ?
C44 C46 1.405(17) . ?
C45 C47 1.429(9) . ?
C45 H45 0.9300 . ?
C46 C48 1.298(18) . ?
C46 H46 0.9300 . ?
C47 C49 1.379(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.308(16) . ?
C48 H48 0.9300 . ?
C49 N18 1.540(17) . ?
C50 N16 1.387(17) . ?
C50 N18 1.445(15) . ?
C50 H50 0.9300 . ?
C51 N17 1.29(2) . ?
C51 N18 1.42(2) . ?
C51 H51 0.9300 . ?
N1 N2 1.374(8) . ?
N4 N5 1.383(8) . ?
N4 Zn1 2.173(6) 1_545 ?
N5 Zn2 2.180(6) 1_545 ?
N7 N8 1.382(9) . ?
N10 N11 1.383(9) . ?
N10 Zn2 2.118(6) 1_556 ?
N13 N14 1.374(8) . ?
N16 N17 1.394(9) . ?
N19 O6 1.219(15) . ?
N19 O5 1.324(17) . ?
N19 O7 1.356(17) . ?
N20 O10 1.150(13) . ?
N20 O8 1.196(13) . ?
N20 O9 1.198(9) . ?
N21 O11 1.203(11) . ?
N21 O13 1.212(11) . ?
N21 O12 1.259(12) . ?
N22 O16 1.200(9) . ?
N22 O15 1.207(9) . ?
N22 O14 1.215(9) . ?
N22B O16B 1.15(11) 3_666 ?
N22B O14B 1.196(9) . ?
N22B O15B 1.191(9) . ?
N22B O16B 1.193(9) . ?
O15B O16B 1.59(12) 3_666 ?
O16B O16B 0.79(18) 3_666 ?
O16B N22B 1.15(11) 3_666 ?
O16B O15B 1.59(12) 3_666 ?

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
N7 Zn1 O2 89.8(2) . . ?
N7 Zn1 N2 93.8(2) . . ?
O2 Zn1 N2 89.2(2) . . ?
N7 Zn1 N13 94.6(2) . . ?
O2 Zn1 N13 173.8(2) . . ?
N2 Zn1 N13 94.8(2) . . ?
N7 Zn1 N4 176.5(2) . 1_565 ?
O2 Zn1 N4 88.5(2) . 1_565 ?
N2 Zn1 N4 89.2(2) . 1_565 ?
N13 Zn1 N4 86.9(2) . 1_565 ?
N7 Zn1 O1 89.0(2) . . ?
O2 Zn1 O1 88.0(2) . . ?
N2 Zn1 O1 176.0(2) . . ?
N13 Zn1 O1 87.8(2) . . ?
N4 Zn1 O1 88.0(2) 1_565 . ?
N10 Zn2 O3 91.4(2) 1_554 . ?
N10 Zn2 N1 95.6(2) 1_554 . ?
O3 Zn2 N1 86.7(2) . . ?
N10 Zn2 N14 90.2(2) 1_554 . ?
O3 Zn2 N14 175.0(2) . . ?
N1 Zn2 N14 97.9(2) . . ?
N10 Zn2 O4 87.4(2) 1_554 . ?
O3 Zn2 O4 86.1(2) . . ?
N1 Zn2 O4 172.3(2) . . ?
N14 Zn2 O4 89.2(2) . . ?
N10 Zn2 N5 173.3(2) 1_554 1_565 ?
O3 Zn2 N5 94.0(2) . 1_565 ?
N1 Zn2 N5 88.8(2) . 1_565 ?
N14 Zn2 N5 84.1(2) . 1_565 ?
O4 Zn2 N5 88.9(2) . 1_565 ?
N1 C1 N3 110.7(6) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 110.0(6) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C4 C3 C5 120.9(7) . . ?
C4 C3 N3 119.5(7) . . ?
C5 C3 N3 119.6(7) . . ?
C3 C4 C6 118.7(9) . . ?
C3 C4 H4 120.7 . . ?
C6 C4 H4 120.7 . . ?
C3 C5 C7 119.5(9) . . ?
C3 C5 H5 120.3 . . ?
C7 C5 H5 120.3 . . ?
C8 C6 C4 122.6(9) . . ?
C8 C6 H6 118.7 . . ?
C4 C6 H6 118.7 . . ?
C8 C7 C5 120.8(9) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C6 C8 C7 117.5(8) . . ?
C6 C8 C9 122.0(9) . . ?
C7 C8 C9 120.4(9) . . ?
C8 C9 C10 113.4(6) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C12 C10 C11 117.4(8) . . ?
C12 C10 C9 121.5(9) . . ?
C11 C10 C9 121.1(9) . . ?
C10 C11 C13 121.7(10) . . ?
C10 C11 H11 119.1 . . ?
C13 C11 H11 119.1 . . ?
C10 C12 C14 122.9(9) . . ?
C10 C12 H12 118.6 . . ?
C14 C12 H12 118.6 . . ?
C15 C13 C11 119.4(10) . . ?
C15 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C15 C14 C12 118.2(9) . . ?
C15 C14 H14 120.9 . . ?
C12 C14 H14 120.9 . . ?
C13 C15 C14 120.4(8) . . ?
C13 C15 N6 119.2(7) . . ?
C14 C15 N6 120.3(7) . . ?
N5 C16 N6 110.8(7) . . ?
N5 C16 H16 124.6 . . ?
N6 C16 H16 124.6 . . ?
N4 C17 N6 109.9(6) . . ?
N4 C17 H17 125.1 . . ?
N6 C17 H17 125.1 . . ?
N7 C18 N9 109.5(7) . . ?
N7 C18 H18 125.2 . . ?
N9 C18 H18 125.2 . . ?
N8 C19 N9 111.8(7) . . ?
N8 C19 H19 124.1 . . ?
N9 C19 H19 124.1 . . ?
C21 C20 C22 121.9(7) . . ?
C21 C20 N9 119.1(7) . . ?
C22 C20 N9 119.0(7) . . ?
C23 C21 C20 118.6(7) . . ?
C23 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C24 C22 C20 118.0(7) . . ?
C24 C22 H22 121.0 . . ?
C20 C22 H22 121.0 . . ?
C21 C23 C25 121.7(7) . . ?
C21 C23 H23 119.1 . . ?
C25 C23 H23 119.1 . . ?
C22 C24 C25 121.4(7) . . ?
C22 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C23 118.3(7) . . ?
C24 C25 C26 122.3(7) . . ?
C23 C25 C26 119.4(7) . . ?
C27 C26 C25 114.9(7) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C29 C27 C28 118.1(7) . . ?
C29 C27 C26 121.5(8) . . ?
C28 C27 C26 120.4(9) . . ?
C27 C28 C30 120.1(9) . . ?
C27 C28 H28 119.9 . . ?
C30 C28 H28 119.9 . . ?
C27 C29 C31 122.7(8) . . ?
C27 C29 H29 118.7 . . ?
C31 C29 H29 118.7 . . ?
C32 C30 C28 120.4(8) . . ?
C32 C30 H30 119.8 . . ?
C28 C30 H30 119.8 . . ?
C32 C31 C29 118.7(9) . . ?
C32 C31 H31 120.7 . . ?
C29 C31 H31 120.7 . . ?
C30 C32 C31 119.9(7) . . ?
C30 C32 N12 119.8(7) . . ?
C31 C32 N12 120.2(7) . . ?
N10 C33 N12 111.4(7) . . ?
N10 C33 H33 124.3 . . ?
N12 C33 H33 124.3 . . ?
N11 C34 N12 112.9(8) . . ?
N11 C34 H34 123.6 . . ?
N12 C34 H34 123.6 . . ?
N13 C35 N15 111.8(7) . . ?
N13 C35 H35 124.1 . . ?
N15 C35 H35 124.1 . . ?
N14 C36 N15 110.6(7) . . ?
N14 C36 H36 124.7 . . ?
N15 C36 H36 124.7 . . ?
C38 C37 C39 120.6(8) . . ?
C38 C37 N15 120.5(7) . . ?
C39 C37 N15 118.9(8) . . ?
C40 C38 C37 120.1(9) . . ?
C40 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C39 C41 118.5(9) . . ?
C37 C39 H39 120.7 . . ?
C41 C39 H39 120.7 . . ?
C38 C40 C42 120.6(9) . . ?
C38 C40 H40 119.7 . . ?
C42 C40 H40 119.7 . . ?
C42 C41 C39 121.7(10) . . ?
C42 C41 H41 119.1 . . ?
C39 C41 H41 119.1 . . ?
C41 C42 C40 118.2(8) . . ?
C41 C42 C43 121.4(10) . . ?
C40 C42 C43 120.4(10) . . ?
C42 C43 C44 111.3(7) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C46 115.4(11) . . ?
C45 C44 C43 127.0(12) . . ?
C46 C44 C43 117.5(12) . . ?
C44 C45 C47 117.1(14) . . ?
C44 C45 H45 121.4 . . ?
C47 C45 H45 121.4 . . ?
C48 C46 C44 131.1(16) . . ?
C48 C46 H46 114.4 . . ?
C44 C46 H46 114.4 . . ?
C49 C47 C45 118.6(13) . . ?
C49 C47 H47 120.7 . . ?
C45 C47 H47 120.7 . . ?
C46 C48 C49 110.6(15) . . ?
C46 C48 H48 124.7 . . ?
C49 C48 H48 124.7 . . ?
C48 C49 C47 126.3(14) . . ?
C48 C49 N18 118.0(12) . . ?
C47 C49 N18 114.5(11) . . ?
N16 C50 N18 97.6(11) . . ?
N16 C50 H50 131.2 . . ?
N18 C50 H50 131.2 . . ?
N17 C51 N18 112.8(17) . . ?
N17 C51 H51 123.6 . . ?
N18 C51 H51 123.6 . . ?
C1 N1 N2 107.0(6) . . ?
C1 N1 Zn2 127.8(5) . . ?
N2 N1 Zn2 124.8(4) . . ?
C2 N2 N1 107.3(6) . . ?
C2 N2 Zn1 126.4(5) . . ?
N1 N2 Zn1 125.6(4) . . ?
C1 N3 C2 105.0(6) . . ?
C1 N3 C3 127.9(6) . . ?
C2 N3 C3 127.0(6) . . ?
C17 N4 N5 107.1(6) . . ?
C17 N4 Zn1 128.1(5) . 1_545 ?
N5 N4 Zn1 124.4(4) . 1_545 ?
C16 N5 N4 107.0(6) . . ?
C16 N5 Zn2 127.9(5) . 1_545 ?
N4 N5 Zn2 124.6(4) . 1_545 ?
C16 N6 C17 105.2(6) . . ?
C16 N6 C15 127.6(6) . . ?
C17 N6 C15 127.2(6) . . ?
C18 N7 N8 107.6(6) . . ?
C18 N7 Zn1 127.5(5) . . ?
N8 N7 Zn1 124.5(4) . . ?
C19 N8 N7 106.1(6) . . ?
C18 N9 C19 105.0(6) . . ?
C18 N9 C20 125.0(7) . . ?
C19 N9 C20 129.5(7) . . ?
C33 N10 N11 107.0(6) . . ?
C33 N10 Zn2 130.8(6) . 1_556 ?
N11 N10 Zn2 122.1(5) . 1_556 ?
C34 N11 N10 105.2(7) . . ?
C34 N12 C33 103.4(6) . . ?
C34 N12 C32 128.6(6) . . ?
C33 N12 C32 127.9(6) . . ?
C35 N13 N14 106.6(6) . . ?
C35 N13 Zn1 126.8(5) . . ?
N14 N13 Zn1 125.1(4) . . ?
C36 N14 N13 107.1(6) . . ?
C36 N14 Zn2 128.8(5) . . ?
N13 N14 Zn2 124.2(4) . . ?
C35 N15 C36 104.0(6) . . ?
C35 N15 C37 128.4(6) . . ?
C36 N15 C37 127.3(6) . . ?
C50 N16 N17 118.6(13) . . ?
C51 N17 N16 101.7(15) . . ?
C51 N18 C50 108.7(12) . . ?
C51 N18 C49 128.5(13) . . ?
C50 N18 C49 122.4(10) . . ?
O6 N19 O5 111.5(15) . . ?
O6 N19 O7 110.2(16) . . ?
O5 N19 O7 137.8(15) . . ?
O10 N20 O8 125.9(12) . . ?
O10 N20 O9 109.3(14) . . ?
O8 N20 O9 124.3(16) . . ?
O11 N21 O13 125.5(10) . . ?
O11 N21 O12 122.6(10) . . ?
O13 N21 O12 111.7(10) . . ?
O16 N22 O15 116.7(12) . . ?
O16 N22 O14 117.6(12) . . ?
O15 N22 O14 120.0(12) . . ?
O16B N22B O14B 149(10) 3_666 . ?
O16B N22B O15B 85(8) 3_666 . ?
O14B N22B O15B 119.9(11) . . ?
O16B N22B O16B 40(9) 3_666 . ?
O14B N22B O16B 120.0(11) . . ?
O15B N22B O16B 120.1(11) . . ?
N22B O15B O16B 46(6) . 3_666 ?
O16B O16B N22B 73(10) 3_666 3_666 ?
O16B O16B N22B 67(8) 3_666 . ?
N22B O16B N22B 140(9) 3_666 . ?
O16B O16B O15B 116(10) 3_666 3_666 ?
N22B O16B O15B 48(4) 3_666 3_666 ?
N22B O16B O15B 159(8) . 3_666 ?

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
C5 C3 C4 C6 1.0(13) . . . . ?
N3 C3 C4 C6 -177.4(8) . . . . ?
C4 C3 C5 C7 -1.2(13) . . . . ?
N3 C3 C5 C7 177.2(7) . . . . ?
C3 C4 C6 C8 -0.3(15) . . . . ?
C3 C5 C7 C8 0.6(13) . . . . ?
C4 C6 C8 C7 -0.3(14) . . . . ?
C4 C6 C8 C9 177.9(8) . . . . ?
C5 C7 C8 C6 0.2(13) . . . . ?
C5 C7 C8 C9 -178.1(8) . . . . ?
C6 C8 C9 C10 81.1(12) . . . . ?
C7 C8 C9 C10 -100.7(11) . . . . ?
C8 C9 C10 C12 100.6(11) . . . . ?
C8 C9 C10 C11 -78.9(13) . . . . ?
C12 C10 C11 C13 0.3(18) . . . . ?
C9 C10 C11 C13 179.8(11) . . . . ?
C11 C10 C12 C14 -0.7(15) . . . . ?
C9 C10 C12 C14 179.8(9) . . . . ?
C10 C11 C13 C15 -1(2) . . . . ?
C10 C12 C14 C15 1.1(16) . . . . ?
C11 C13 C15 C14 1.0(18) . . . . ?
C11 C13 C15 N6 -179.4(10) . . . . ?
C12 C14 C15 C13 -1.3(15) . . . . ?
C12 C14 C15 N6 179.2(8) . . . . ?
C22 C20 C21 C23 -2.2(13) . . . . ?
N9 C20 C21 C23 177.4(7) . . . . ?
C21 C20 C22 C24 3.8(14) . . . . ?
N9 C20 C22 C24 -175.8(8) . . . . ?
C20 C21 C23 C25 -1.3(13) . . . . ?
C20 C22 C24 C25 -2.0(14) . . . . ?
C22 C24 C25 C23 -1.3(13) . . . . ?
C22 C24 C25 C26 -178.8(9) . . . . ?
C21 C23 C25 C24 3.0(12) . . . . ?
C21 C23 C25 C26 -179.5(9) . . . . ?
C24 C25 C26 C27 -7.8(14) . . . . ?
C23 C25 C26 C27 174.8(8) . . . . ?
C25 C26 C27 C29 82.6(11) . . . . ?
C25 C26 C27 C28 -97.5(11) . . . . ?
C29 C27 C28 C30 -0.7(13) . . . . ?
C26 C27 C28 C30 179.4(8) . . . . ?
C28 C27 C29 C31 2.3(14) . . . . ?
C26 C27 C29 C31 -177.8(8) . . . . ?
C27 C28 C30 C32 -1.4(14) . . . . ?
C27 C29 C31 C32 -1.8(15) . . . . ?
C28 C30 C32 C31 1.9(13) . . . . ?
C28 C30 C32 N12 -179.2(8) . . . . ?
C29 C31 C32 C30 -0.4(13) . . . . ?
C29 C31 C32 N12 -179.3(8) . . . . ?
C39 C37 C38 C40 -3.8(13) . . . . ?
N15 C37 C38 C40 173.2(8) . . . . ?
C38 C37 C39 C41 3.9(13) . . . . ?
N15 C37 C39 C41 -173.1(8) . . . . ?
C37 C38 C40 C42 0.6(13) . . . . ?
C37 C39 C41 C42 -1.0(14) . . . . ?
C39 C41 C42 C40 -2.1(14) . . . . ?
C39 C41 C42 C43 176.2(9) . . . . ?
C38 C40 C42 C41 2.3(13) . . . . ?
C38 C40 C42 C43 -176.0(8) . . . . ?
C41 C42 C43 C44 -72.5(13) . . . . ?
C40 C42 C43 C44 105.8(12) . . . . ?
C42 C43 C44 C45 -89.9(13) . . . . ?
C42 C43 C44 C46 89.6(13) . . . . ?
C46 C44 C45 C47 0.1(15) . . . . ?
C43 C44 C45 C47 179.6(10) . . . . ?
C45 C44 C46 C48 -8(2) . . . . ?
C43 C44 C46 C48 172.9(14) . . . . ?
C44 C45 C47 C49 1.7(19) . . . . ?
C44 C46 C48 C49 11(2) . . . . ?
C46 C48 C49 C47 -9(2) . . . . ?
C46 C48 C49 N18 -175.3(11) . . . . ?
C45 C47 C49 C48 3(2) . . . . ?
C45 C47 C49 N18 170.1(11) . . . . ?
N3 C1 N1 N2 -0.1(8) . . . . ?
N3 C1 N1 Zn2 -172.9(4) . . . . ?
N10 Zn2 N1 C1 -61.7(6) 1_554 . . . ?
O3 Zn2 N1 C1 29.4(6) . . . . ?
N14 Zn2 N1 C1 -152.6(6) . . . . ?
O4 Zn2 N1 C1 50.6(19) . . . . ?
N5 Zn2 N1 C1 123.5(6) 1_565 . . . ?
N10 Zn2 N1 N2 126.7(5) 1_554 . . . ?
O3 Zn2 N1 N2 -142.2(5) . . . . ?
N14 Zn2 N1 N2 35.8(5) . . . . ?
O4 Zn2 N1 N2 -121.0(15) . . . . ?
N5 Zn2 N1 N2 -48.1(5) 1_565 . . . ?
N3 C2 N2 N1 0.1(8) . . . . ?
N3 C2 N2 Zn1 171.5(4) . . . . ?
C1 N1 N2 C2 0.0(8) . . . . ?
Zn2 N1 N2 C2 173.1(5) . . . . ?
C1 N1 N2 Zn1 -171.4(5) . . . . ?
Zn2 N1 N2 Zn1 1.6(8) . . . . ?
N7 Zn1 N2 C2 54.5(6) . . . . ?
O2 Zn1 N2 C2 -35.2(6) . . . . ?
N13 Zn1 N2 C2 149.5(6) . . . . ?
N4 Zn1 N2 C2 -123.7(6) 1_565 . . . ?
O1 Zn1 N2 C2 -80(3) . . . . ?
N7 Zn1 N2 N1 -135.6(5) . . . . ?
O2 Zn1 N2 N1 134.6(5) . . . . ?
N13 Zn1 N2 N1 -40.7(5) . . . . ?
N4 Zn1 N2 N1 46.1(5) 1_565 . . . ?
O1 Zn1 N2 N1 90(3) . . . . ?
N1 C1 N3 C2 0.2(8) . . . . ?
N1 C1 N3 C3 176.9(6) . . . . ?
N2 C2 N3 C1 -0.2(8) . . . . ?
N2 C2 N3 C3 -176.9(6) . . . . ?
C4 C3 N3 C1 12.5(11) . . . . ?
C5 C3 N3 C1 -165.9(7) . . . . ?
C4 C3 N3 C2 -171.5(8) . . . . ?
C5 C3 N3 C2 10.1(11) . . . . ?
N6 C17 N4 N5 -0.5(7) . . . . ?
N6 C17 N4 Zn1 172.1(4) . . . 1_545 ?
N6 C16 N5 N4 0.0(7) . . . . ?
N6 C16 N5 Zn2 -172.1(4) . . . 1_545 ?
C17 N4 N5 C16 0.3(7) . . . . ?
Zn1 N4 N5 C16 -172.7(4) 1_545 . . . ?
C17 N4 N5 Zn2 172.7(4) . . . 1_545 ?
Zn1 N4 N5 Zn2 -0.2(7) 1_545 . . 1_545 ?
N5 C16 N6 C17 -0.3(8) . . . . ?
N5 C16 N6 C15 177.3(6) . . . . ?
N4 C17 N6 C16 0.5(8) . . . . ?
N4 C17 N6 C15 -177.1(6) . . . . ?
C13 C15 N6 C16 -9.5(12) . . . . ?
C14 C15 N6 C16 170.1(8) . . . . ?
C13 C15 N6 C17 167.6(9) . . . . ?
C14 C15 N6 C17 -12.8(11) . . . . ?
N9 C18 N7 N8 -0.8(9) . . . . ?
N9 C18 N7 Zn1 -173.4(5) . . . . ?
O2 Zn1 N7 C18 -59.1(7) . . . . ?
N2 Zn1 N7 C18 -148.3(7) . . . . ?
N13 Zn1 N7 C18 116.6(7) . . . . ?
N4 Zn1 N7 C18 1(4) 1_565 . . . ?
O1 Zn1 N7 C18 28.9(7) . . . . ?
O2 Zn1 N7 N8 129.5(6) . . . . ?
N2 Zn1 N7 N8 40.3(6) . . . . ?
N13 Zn1 N7 N8 -54.9(6) . . . . ?
N4 Zn1 N7 N8 -171(4) 1_565 . . . ?
O1 Zn1 N7 N8 -142.6(6) . . . . ?
N9 C19 N8 N7 -0.2(10) . . . . ?
C18 N7 N8 C19 0.6(9) . . . . ?
Zn1 N7 N8 C19 173.5(6) . . . . ?
N7 C18 N9 C19 0.7(10) . . . . ?
N7 C18 N9 C20 173.1(7) . . . . ?
N8 C19 N9 C18 -0.3(10) . . . . ?
N8 C19 N9 C20 -172.3(8) . . . . ?
C21 C20 N9 C18 -117.3(9) . . . . ?
C22 C20 N9 C18 62.3(12) . . . . ?
C21 C20 N9 C19 53.3(12) . . . . ?
C22 C20 N9 C19 -127.2(10) . . . . ?
N12 C33 N10 N11 -0.8(10) . . . . ?
N12 C33 N10 Zn2 -178.0(5) . . . 1_556 ?
N12 C34 N11 N10 -1.3(11) . . . . ?
C33 N10 N11 C34 1.3(10) . . . . ?
Zn2 N10 N11 C34 178.8(6) 1_556 . . . ?
N11 C34 N12 C33 0.9(11) . . . . ?
N11 C34 N12 C32 179.7(8) . . . . ?
N10 C33 N12 C34 0.0(9) . . . . ?
N10 C33 N12 C32 -178.8(7) . . . . ?
C30 C32 N12 C34 -161.3(9) . . . . ?
C31 C32 N12 C34 17.6(13) . . . . ?
C30 C32 N12 C33 17.2(12) . . . . ?
C31 C32 N12 C33 -163.9(8) . . . . ?
N15 C35 N13 N14 -0.5(8) . . . . ?
N15 C35 N13 Zn1 -166.8(5) . . . . ?
N7 Zn1 N13 C35 -55.0(7) . . . . ?
O2 Zn1 N13 C35 81(2) . . . . ?
N2 Zn1 N13 C35 -149.2(7) . . . . ?
N4 Zn1 N13 C35 121.9(7) 1_565 . . . ?
O1 Zn1 N13 C35 33.8(7) . . . . ?
N7 Zn1 N13 N14 141.0(6) . . . . ?
O2 Zn1 N13 N14 -83(2) . . . . ?
N2 Zn1 N13 N14 46.8(6) . . . . ?
N4 Zn1 N13 N14 -42.1(5) 1_565 . . . ?
O1 Zn1 N13 N14 -130.2(6) . . . . ?
N15 C36 N14 N13 -2.0(8) . . . . ?
N15 C36 N14 Zn2 178.8(5) . . . . ?
C35 N13 N14 C36 1.5(8) . . . . ?
Zn1 N13 N14 C36 168.1(5) . . . . ?
C35 N13 N14 Zn2 -179.3(5) . . . . ?
Zn1 N13 N14 Zn2 -12.6(8) . . . . ?
N10 Zn2 N14 C36 53.8(7) 1_554 . . . ?
O3 Zn2 N14 C36 -54(3) . . . . ?
N1 Zn2 N14 C36 149.5(7) . . . . ?
O4 Zn2 N14 C36 -33.5(7) . . . . ?
N5 Zn2 N14 C36 -122.5(7) 1_565 . . . ?
N10 Zn2 N14 N13 -125.2(5) 1_554 . . . ?
O3 Zn2 N14 N13 127(2) . . . . ?
N1 Zn2 N14 N13 -29.5(6) . . . . ?
O4 Zn2 N14 N13 147.4(5) . . . . ?
N5 Zn2 N14 N13 58.4(5) 1_565 . . . ?
N13 C35 N15 C36 -0.7(9) . . . . ?
N13 C35 N15 C37 -174.6(7) . . . . ?
N14 C36 N15 C35 1.7(8) . . . . ?
N14 C36 N15 C37 175.6(7) . . . . ?
C38 C37 N15 C35 19.6(12) . . . . ?
C39 C37 N15 C35 -163.4(8) . . . . ?
C38 C37 N15 C36 -152.9(8) . . . . ?
C39 C37 N15 C36 24.1(12) . . . . ?
N18 C50 N16 N17 5.5(16) . . . . ?
N18 C51 N17 N16 6(2) . . . . ?
C50 N16 N17 C51 -7(2) . . . . ?
N17 C51 N18 C50 -3(2) . . . . ?
N17 C51 N18 C49 -176.7(14) . . . . ?
N16 C50 N18 C51 -1.3(14) . . . . ?
N16 C50 N18 C49 172.7(11) . . . . ?
C48 C49 N18 C51 20(2) . . . . ?
C47 C49 N18 C51 -148.0(15) . . . . ?
C48 C49 N18 C50 -152.5(12) . . . . ?
C47 C49 N18 C50 39.2(17) . . . . ?
O14B N22B O15B O16B -160(12) . . . 3_666 ?
O16B N22B O15B O16B 20(12) . . . 3_666 ?
O14B N22B O16B O16B 148(19) . . . 3_666 ?
O15B N22B O16B O16B -32(19) . . . 3_666 ?
O16B N22B O16B N22B 0.000(13) 3_666 . . 3_666 ?
O14B N22B O16B N22B 148(19) . . . 3_666 ?
O15B N22B O16B N22B -32(19) . . . 3_666 ?
O16B N22B O16B O15B -105(33) 3_666 . . 3_666 ?
O14B N22B O16B O15B 43(19) . . . 3_666 ?
O15B N22B O16B O15B -137(19) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.129