# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_chemical_name_systematic        ?
_chemical_name_common            '[Zn2(bpma)2(adc)2]n'
_chemical_formula_moiety         'C34 H30 N6 O8 Zn2'
_chemical_formula_sum            'C34 H30 N6 O8 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         781.38

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7929(7)
_cell_length_b                   13.7425(11)
_cell_length_c                   14.3194(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.284(5)
_cell_angle_gamma                90
_cell_volume                     1707.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1233
_cell_measurement_theta_min      2.5485
_cell_measurement_theta_max      18.1347
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       'rod shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800

_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker kappa ApexII'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            9982
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3013
_reflns_number_gt                1551
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1409
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_number_reflns         3013
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0027(8)

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'

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.81245(7) 0.25304(5) 0.66578(4) 0.0402(3) Uani d . 1 . .
N N1 0.6218(6) 0.1768(4) 0.7039(4) 0.0510(14) Uani d . 1 . .
N N2 0.8541(6) 0.2616(4) 0.8217(3) 0.0550(15) Uani d . 1 . .
N N3 1.0372(5) 0.3092(4) 0.6954(4) 0.0445(13) Uani d . 1 . .
O O1 0.9586(5) 0.0797(3) 0.6797(3) 0.0698(14) Uani d . 1 . .
O O2 0.8453(5) 0.1658(3) 0.5579(3) 0.0532(12) Uani d . 1 . .
O O3 0.6724(5) 0.3592(4) 0.6144(3) 0.0679(14) Uani d . 1 . .
O O4 0.7927(7) 0.4118(5) 0.5048(5) 0.127(3) Uani d . 1 . .
C C1 0.5527(6) 0.4749(4) 0.5142(4) 0.0481(16) Uani d . 1 . .
C C2 0.6873(7) 0.4105(5) 0.5508(5) 0.0455(16) Uani d . 1 . .
C C3 0.9775(7) 0.0268(5) 0.5268(4) 0.0500(17) Uani d . 1 . .
C C4 0.9245(7) 0.0939(5) 0.5939(5) 0.0484(16) Uani d . 1 . .
C C5 1.1126(8) 0.3474(5) 0.6310(5) 0.0601(19) Uani d . 1 . .
H H1 1.0625 0.3516 0.5687 0.072 Uiso calc R 1 . .
C C6 1.2624(8) 0.3813(5) 0.6524(6) 0.071(2) Uani d . 1 . .
H H2 1.3136 0.4059 0.6056 0.086 Uiso calc R 1 . .
C C7 1.3324(9) 0.3772(6) 0.7446(7) 0.076(2) Uani d . 1 . .
H H3 1.4323 0.4004 0.762 0.092 Uiso calc R 1 . .
C C8 1.2547(8) 0.3388(6) 0.8104(6) 0.070(2) Uani d . 1 . .
H H4 1.3012 0.3367 0.8735 0.084 Uiso calc R 1 . .
C C9 1.1079(7) 0.3028(5) 0.7848(5) 0.0491(17) Uani d . 1 . .
C C10 1.0218(7) 0.2527(6) 0.8515(4) 0.0652(19) Uani d . 1 . .
H H5 1.05 0.1844 0.855 0.078 Uiso calc R 1 . .
H H6 1.0502 0.2805 0.9141 0.078 Uiso calc R 1 . .
C C11 0.7995(9) 0.3569(6) 0.8480(5) 0.088(3) Uani d . 1 . .
H H8 0.8129 0.362 0.9157 0.132 Uiso calc R 1 . .
H H9 0.6923 0.3639 0.8222 0.132 Uiso calc R 1 . .
H H7 0.8575 0.4072 0.8232 0.132 Uiso calc R 1 . .
C C12 0.7691(9) 0.1803(7) 0.8566(5) 0.095(3) Uani d . 1 . .
H H11 0.75 0.1953 0.9199 0.113 Uiso calc R 1 . .
H H10 0.8321 0.122 0.8604 0.113 Uiso calc R 1 . .
C C13 0.6195(8) 0.1611(5) 0.7942(5) 0.0611(19) Uani d . 1 . .
C C14 0.4912(11) 0.1214(6) 0.8252(7) 0.084(3) Uani d . 1 . .
H H12 0.4925 0.1094 0.8892 0.101 Uiso calc R 1 . .
C C15 0.3663(11) 0.1007(6) 0.7624(8) 0.087(3) Uani d . 1 . .
H H13 0.2794 0.0755 0.7831 0.104 Uiso calc R 1 . .
C C16 0.3646(9) 0.1159(6) 0.6695(7) 0.085(3) Uani d . 1 . .
H H14 0.2786 0.1007 0.6251 0.102 Uiso calc R 1 . .
C C17 0.4953(9) 0.1547(6) 0.6430(5) 0.079(2) Uani d . 1 . .
H H15 0.4954 0.1663 0.579 0.094 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 1.973(4) ?
Zn1 O2 . 2.012(4) ?
Zn1 N3 . 2.100(5) ?
Zn1 N1 . 2.122(5) ?
Zn1 N2 . 2.206(5) ?
N1 C13 . 1.314(7) ?
N1 C17 . 1.333(8) ?
N2 C11 . 1.465(8) ?
N2 C10 . 1.473(7) ?
N2 C12 . 1.476(9) ?
N3 C5 . 1.328(7) ?
N3 C9 . 1.332(7) ?
O1 C4 . 1.232(7) ?
O2 C4 . 1.270(7) ?
O3 C2 . 1.176(7) ?
O4 C2 . 1.221(7) ?
C1 C1 3_666 1.174(11) ?
C1 C2 . 1.502(8) ?
C3 C3 3_756 1.176(11) ?
C3 C4 . 1.461(8) ?
C5 C6 . 1.384(9) ?
C5 H1 . 0.93 ?
C6 C7 . 1.364(10) ?
C6 H2 . 0.93 ?
C7 C8 . 1.358(9) ?
C7 H3 . 0.93 ?
C8 C9 . 1.376(9) ?
C8 H4 . 0.93 ?
C9 C10 . 1.481(9) ?
C10 H5 . 0.97 ?
C10 H6 . 0.97 ?
C11 H8 . 0.96 ?
C11 H9 . 0.96 ?
C11 H7 . 0.96 ?
C12 C13 . 1.490(10) ?
C12 H11 . 0.97 ?
C12 H10 . 0.97 ?
C13 C14 . 1.389(9) ?
C14 C15 . 1.333(11) ?
C14 H12 . 0.93 ?
C15 C16 . 1.344(10) ?
C15 H13 . 0.93 ?
C16 C17 . 1.375(9) ?
C16 H14 . 0.93 ?
C17 H15 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zn1 O2 . . 108.22(18) ?
O3 Zn1 N3 . . 108.3(2) ?
O2 Zn1 N3 . . 97.30(18) ?
O3 Zn1 N1 . . 89.4(2) ?
O2 Zn1 N1 . . 96.91(19) ?
N3 Zn1 N1 . . 152.4(2) ?
O3 Zn1 N2 . . 109.2(2) ?
O2 Zn1 N2 . . 141.9(2) ?
N3 Zn1 N2 . . 77.22(19) ?
N1 Zn1 N2 . . 77.0(2) ?
C13 N1 C17 . . 117.6(6) ?
C13 N1 Zn1 . . 118.2(5) ?
C17 N1 Zn1 . . 123.7(5) ?
C11 N2 C10 . . 110.8(6) ?
C11 N2 C12 . . 112.6(6) ?
C10 N2 C12 . . 112.1(6) ?
C11 N2 Zn1 . . 107.5(4) ?
C10 N2 Zn1 . . 106.5(3) ?
C12 N2 Zn1 . . 107.0(4) ?
C5 N3 C9 . . 119.1(6) ?
C5 N3 Zn1 . . 124.3(4) ?
C9 N3 Zn1 . . 116.6(4) ?
C4 O2 Zn1 . . 106.8(4) ?
C2 O3 Zn1 . . 126.2(4) ?
C1 C1 C2 3_666 . 179.8(10) ?
O3 C2 O4 . . 128.0(6) ?
O3 C2 C1 . . 116.3(6) ?
O4 C2 C1 . . 115.3(6) ?
C3 C3 C4 3_756 . 179.0(10) ?
O1 C4 O2 . . 123.9(6) ?
O1 C4 C3 . . 120.2(6) ?
O2 C4 C3 . . 115.9(6) ?
N3 C5 C6 . . 122.8(6) ?
N3 C5 H1 . . 118.6 ?
C6 C5 H1 . . 118.6 ?
C7 C6 C5 . . 117.8(7) ?
C7 C6 H2 . . 121.1 ?
C5 C6 H2 . . 121.1 ?
C8 C7 C6 . . 119.3(7) ?
C8 C7 H3 . . 120.4 ?
C6 C7 H3 . . 120.4 ?
C7 C8 C9 . . 120.6(7) ?
C7 C8 H4 . . 119.7 ?
C9 C8 H4 . . 119.7 ?
N3 C9 C8 . . 120.3(7) ?
N3 C9 C10 . . 116.3(5) ?
C8 C9 C10 . . 123.4(6) ?
N2 C10 C9 . . 111.5(5) ?
N2 C10 H5 . . 109.3 ?
C9 C10 H5 . . 109.3 ?
N2 C10 H6 . . 109.3 ?
C9 C10 H6 . . 109.3 ?
H5 C10 H6 . . 108.0 ?
N2 C11 H8 . . 109.5 ?
N2 C11 H9 . . 109.5 ?
H8 C11 H9 . . 109.5 ?
N2 C11 H7 . . 109.5 ?
H8 C11 H7 . . 109.5 ?
H9 C11 H7 . . 109.5 ?
N2 C12 C13 . . 112.1(6) ?
N2 C12 H11 . . 109.2 ?
C13 C12 H11 . . 109.2 ?
N2 C12 H10 . . 109.2 ?
C13 C12 H10 . . 109.2 ?
H11 C12 H10 . . 107.9 ?
N1 C13 C14 . . 121.4(7) ?
N1 C13 C12 . . 114.1(6) ?
C14 C13 C12 . . 124.2(7) ?
C15 C14 C13 . . 119.4(8) ?
C15 C14 H12 . . 120.3 ?
C13 C14 H12 . . 120.3 ?
C14 C15 C16 . . 120.7(9) ?
C14 C15 H13 . . 119.6 ?
C16 C15 H13 . . 119.6 ?
C15 C16 C17 . . 117.2(8) ?
C15 C16 H14 . . 121.4 ?
C17 C16 H14 . . 121.4 ?
N1 C17 C16 . . 123.6(7) ?
N1 C17 H15 . . 118.2 ?
C16 C17 H15 . . 118.2 ?
_database_code_depnum_ccdc_archive 'CCDC 975383'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_chemical_name_systematic        ?
_chemical_name_common            '[Zn2(adc)2(bpea)2]n'
_chemical_formula_moiety         'C36 H34 N6 O8 Zn2'
_chemical_formula_sum            'C36 H34 N6 O8 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         809.45

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7267(7)
_cell_length_b                   14.1120(13)
_cell_length_c                   14.2172(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.500(4)
_cell_angle_gamma                90
_cell_volume                     1731.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8140
_cell_measurement_theta_min      2.5796
_cell_measurement_theta_max      24.7880
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840

_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19975
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3071
_reflns_number_gt                2474
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0825
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         3071
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.4926P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.18667(3) 0.254102(17) 0.336301(18) 0.02791(12) Uani d . 1 . .
O O1 0.14858(19) 0.16835(12) 0.44526(12) 0.0440(4) Uani d . 1 . .
O O2 0.0329(2) 0.08595(13) 0.32209(13) 0.0486(5) Uani d . 1 . .
O O3 0.32685(19) 0.35811(13) 0.38854(13) 0.0517(5) Uani d . 1 . .
O O4 0.2004(2) 0.4202(2) 0.49523(19) 0.1064(11) Uani d . 1 . .
N N1 -0.0394(2) 0.30690(13) 0.30582(13) 0.0317(4) Uani d . 1 . .
N N2 0.1436(2) 0.24727(13) 0.17712(15) 0.0343(5) Uani d . 1 . .
N N3 0.3825(2) 0.17931(14) 0.30217(14) 0.0364(5) Uani d . 1 . .
C C1 -0.1149(3) 0.34977(18) 0.37025(18) 0.0410(6) Uani d . 1 . .
H H1 -0.0647 0.3569 0.4323 0.049 Uiso calc R 1 . .
C C2 -0.2632(3) 0.3831(2) 0.3473(2) 0.0510(7) Uani d . 1 . .
H H2 -0.3137 0.4113 0.3933 0.061 Uiso calc R 1 . .
C C3 -0.3358(3) 0.3741(2) 0.2551(2) 0.0530(8) Uani d . 1 . .
H H3 -0.4358 0.3972 0.2378 0.064 Uiso calc R 1 . .
C C4 -0.2602(3) 0.33082(19) 0.1888(2) 0.0460(7) Uani d . 1 . .
H H4 -0.3077 0.3245 0.1261 0.055 Uiso calc R 1 . .
C C5 -0.1117(3) 0.29675(17) 0.21693(17) 0.0337(5) Uani d . 1 . .
C C6 -0.0264(3) 0.24226(18) 0.14976(18) 0.0385(6) Uani d . 1 . .
H H6A -0.0587 0.1765 0.1488 0.046 Uiso calc R 1 . .
H H6B -0.0539 0.2675 0.086 0.046 Uiso calc R 1 . .
C C7 0.2195(3) 0.15868(19) 0.15300(18) 0.0433(6) Uani d . 1 . .
H H7A 0.2318 0.1594 0.0863 0.052 Uiso calc R 1 . .
H H7B 0.1551 0.1049 0.1636 0.052 Uiso calc R 1 . .
C C8 0.3765(3) 0.14866(17) 0.21350(18) 0.0374(6) Uani d . 1 . .
C C9 0.5030(3) 0.1080(2) 0.1809(2) 0.0529(7) Uani d . 1 . .
H H9 0.497 0.088 0.1182 0.063 Uiso calc R 1 . .
C C10 0.6378(3) 0.0979(2) 0.2438(3) 0.0588(8) Uani d . 1 . .
H H10 0.7248 0.0712 0.2236 0.071 Uiso calc R 1 . .
C C11 0.6440(3) 0.1268(2) 0.3355(2) 0.0589(8) Uani d . 1 . .
H H11 0.7336 0.119 0.3791 0.071 Uiso calc R 1 . .
C C12 0.5147(3) 0.1678(2) 0.3619(2) 0.0518(7) Uani d . 1 . .
H H12 0.519 0.1887 0.4243 0.062 Uiso calc R 1 . .
C C13 0.2124(3) 0.3282(2) 0.1320(2) 0.0478(7) Uani d . 1 . .
H H13A 0.1977 0.3181 0.0638 0.057 Uiso calc R 1 . .
H H13B 0.3231 0.3289 0.1539 0.057 Uiso calc R 1 . .
C C14 0.1480(4) 0.4227(2) 0.1511(3) 0.0715(10) Uani d . 1 . .
H H14A 0.0394 0.4242 0.1266 0.107 Uiso calc R 1 . .
H H14B 0.2007 0.4709 0.1206 0.107 Uiso calc R 1 . .
H H14C 0.1622 0.4339 0.2184 0.107 Uiso calc R 1 . .
C C15 0.0705(3) 0.09900(18) 0.40776(18) 0.0370(6) Uani d . 1 . .
C C16 0.0215(3) 0.02864(18) 0.47423(18) 0.0399(6) Uani d . 1 . .
C C17 0.3111(3) 0.41344(17) 0.45372(17) 0.0357(6) Uani d . 1 . .
C C18 0.4467(2) 0.47478(16) 0.48604(16) 0.0309(5) Uani d . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 1.9833(16) ?
Zn1 O1 . 2.0315(16) ?
Zn1 N1 . 2.0936(18) ?
Zn1 N3 . 2.1248(19) ?
Zn1 N2 . 2.241(2) ?
O1 C15 . 1.265(3) ?
O2 C15 . 1.228(3) ?
O3 C17 . 1.235(3) ?
O4 C17 . 1.207(3) ?
N1 C5 . 1.334(3) ?
N1 C1 . 1.348(3) ?
N2 C7 . 1.479(3) ?
N2 C6 . 1.479(3) ?
N2 C13 . 1.480(3) ?
N3 C8 . 1.327(3) ?
N3 C12 . 1.337(3) ?
C1 C2 . 1.370(4) ?
C1 H1 . 0.93 ?
C2 C3 . 1.376(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.371(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.506(3) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C8 . 1.513(4) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.383(3) ?
C9 C10 . 1.376(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.359(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.369(4) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C14 . 1.488(4) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 C16 . 1.477(3) ?
C16 C16 3_556 1.188(5) ?
C17 C18 . 1.483(3) ?
C18 C18 3_666 1.192(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zn1 O1 . . 108.46(8) ?
O3 Zn1 N1 . . 108.93(7) ?
O1 Zn1 N1 . . 96.57(7) ?
O3 Zn1 N3 . . 88.90(7) ?
O1 Zn1 N3 . . 96.09(7) ?
N1 Zn1 N3 . . 153.47(8) ?
O3 Zn1 N2 . . 114.34(7) ?
O1 Zn1 N2 . . 136.27(7) ?
N1 Zn1 N2 . . 78.12(7) ?
N3 Zn1 N2 . . 76.61(7) ?
C15 O1 Zn1 . . 106.16(15) ?
C17 O3 Zn1 . . 128.16(16) ?
C5 N1 C1 . . 118.8(2) ?
C5 N1 Zn1 . . 117.19(15) ?
C1 N1 Zn1 . . 124.00(16) ?
C7 N2 C6 . . 111.41(18) ?
C7 N2 C13 . . 109.1(2) ?
C6 N2 C13 . . 112.23(19) ?
C7 N2 Zn1 . . 104.87(15) ?
C6 N2 Zn1 . . 106.24(14) ?
C13 N2 Zn1 . . 112.73(15) ?
C8 N3 C12 . . 118.2(2) ?
C8 N3 Zn1 . . 117.33(15) ?
C12 N3 Zn1 . . 124.22(17) ?
N1 C1 C2 . . 122.1(2) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C1 C2 C3 . . 118.7(3) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C4 C3 C2 . . 119.7(3) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.8(2) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 121.8(2) ?
N1 C5 C6 . . 116.5(2) ?
C4 C5 C6 . . 121.6(2) ?
N2 C6 C5 . . 112.30(19) ?
N2 C6 H6A . . 109.1 ?
C5 C6 H6A . . 109.1 ?
N2 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.9 ?
N2 C7 C8 . . 110.26(19) ?
N2 C7 H7A . . 109.6 ?
C8 C7 H7A . . 109.6 ?
N2 C7 H7B . . 109.6 ?
C8 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
N3 C8 C9 . . 122.2(2) ?
N3 C8 C7 . . 114.5(2) ?
C9 C8 C7 . . 123.3(2) ?
C10 C9 C8 . . 118.3(3) ?
C10 C9 H9 . . 120.9 ?
C8 C9 H9 . . 120.9 ?
C11 C10 C9 . . 120.0(3) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 118.2(3) ?
C10 C11 H11 . . 120.9 ?
C12 C11 H11 . . 120.9 ?
N3 C12 C11 . . 123.0(3) ?
N3 C12 H12 . . 118.5 ?
C11 C12 H12 . . 118.5 ?
N2 C13 C14 . . 115.1(2) ?
N2 C13 H13A . . 108.5 ?
C14 C13 H13A . . 108.5 ?
N2 C13 H13B . . 108.5 ?
C14 C13 H13B . . 108.5 ?
H13A C13 H13B . . 107.5 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O2 C15 O1 . . 125.6(2) ?
O2 C15 C16 . . 118.3(2) ?
O1 C15 C16 . . 116.1(2) ?
C16 C16 C15 3_556 . 178.1(4) ?
O4 C17 O3 . . 127.0(2) ?
O4 C17 C18 . . 117.5(2) ?
O3 C17 C18 . . 115.4(2) ?
C18 C18 C17 3_666 . 178.1(3) ?
_database_code_depnum_ccdc_archive 'CCDC 975384'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_chemical_name_systematic        ?
_chemical_name_common            {[Zn2(bpta)2(adc)2].2H2O}n
_chemical_formula_moiety         'C40 H42 Zn2 N6 O8, 2( H2 O)'
_chemical_formula_sum            'C40 H46 N6 O10 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         901.57

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.330(2)
_cell_length_b                   13.669(3)
_cell_length_c                   22.655(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4127.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3495
_cell_measurement_theta_min      2.3157
_cell_measurement_theta_max      20.8564
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25380
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_full        25.21
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3652
_reflns_number_gt                2223
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1205
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_number_reflns         3652
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.49127(3) 0.18792(3) 0.395375(18) 0.03141(17) Uani d . 1 . .
N N1 0.5786(2) 0.2224(2) 0.32516(14) 0.0347(8) Uani d . 1 . .
N N2 0.6457(2) 0.0981(2) 0.41566(14) 0.0354(8) Uani d . 1 . .
N N3 0.5360(2) 0.2399(2) 0.47635(13) 0.0355(8) Uani d . 1 . .
O O1 0.38776(19) 0.08649(18) 0.41014(13) 0.0467(7) Uani d . 1 . .
O O2 0.3875(2) 0.0799(2) 0.31263(15) 0.0710(10) Uani d . 1 . .
O O3 0.01911(19) -0.0772(2) 0.37152(14) 0.0534(8) Uani d . 1 . .
O O4 0.38046(18) 0.29231(18) 0.37975(11) 0.0387(7) Uani d . 1 . .
O O5 0.9338(3) 0.0797(3) 0.30947(15) 0.0934(12) Uani d G 1 . .
H H5A 0.9233 0.0777 0.2725 0.14 Uiso d G 1 . .
H H5B 0.9554 0.0325 0.3303 0.14 Uiso d G 1 . .
C C1 0.3531(3) 0.0580(3) 0.3608(2) 0.0439(10) Uani d . 1 . .
C C2 0.2650(3) -0.0071(3) 0.36421(17) 0.0409(10) Uani d . 1 . .
C C3 0.1918(3) -0.0560(3) 0.36615(18) 0.0408(10) Uani d . 1 . .
C C4 0.1016(3) -0.1169(3) 0.37233(16) 0.0370(9) Uani d . 1 . .
C C5 0.6769(3) 0.2047(3) 0.32780(17) 0.0362(10) Uani d . 1 . .
C C6 0.7399(3) 0.2259(3) 0.28110(19) 0.0487(11) Uani d . 1 . .
H H6 0.8082 0.213 0.2838 0.058 Uiso calc R 1 . .
C C7 0.7008(4) 0.2658(3) 0.2310(2) 0.0606(13) Uani d . 1 . .
H H7 0.7421 0.2798 0.199 0.073 Uiso calc R 1 . .
C C8 0.5993(4) 0.2853(3) 0.2283(2) 0.0601(13) Uani d . 1 . .
H H8 0.5712 0.3138 0.1949 0.072 Uiso calc R 1 . .
C C9 0.5407(3) 0.2615(3) 0.27613(17) 0.0465(11) Uani d . 1 . .
H H9 0.472 0.2731 0.2742 0.056 Uiso calc R 1 . .
C C10 0.7163(3) 0.1644(3) 0.38498(17) 0.0395(10) Uani d . 1 . .
H H10A 0.7781 0.1292 0.3772 0.047 Uiso calc R 1 . .
H H10B 0.7323 0.2186 0.411 0.047 Uiso calc R 1 . .
C C11 0.6599(3) 0.1098(3) 0.47979(17) 0.0456(11) Uani d . 1 . .
H H11A 0.7311 0.1088 0.4885 0.055 Uiso calc R 1 . .
H H11B 0.6294 0.0545 0.4998 0.055 Uiso calc R 1 . .
C C12 0.6156(3) 0.2025(3) 0.50388(17) 0.0385(10) Uani d . 1 . .
C C13 0.4901(3) 0.3175(3) 0.50123(18) 0.0497(12) Uani d . 1 . .
H H13 0.4339 0.3436 0.4827 0.06 Uiso calc R 1 . .
C C14 0.5224(4) 0.3591(3) 0.5523(2) 0.0616(13) Uani d . 1 . .
H H14 0.4884 0.4123 0.5683 0.074 Uiso calc R 1 . .
C C15 0.6050(4) 0.3222(3) 0.5798(2) 0.0615(13) Uani d . 1 . .
H H15 0.6284 0.35 0.6146 0.074 Uiso calc R 1 . .
C C16 0.6530(3) 0.2437(4) 0.55520(19) 0.0551(12) Uani d . 1 . .
H H16 0.7103 0.2182 0.5728 0.066 Uiso calc R 1 . .
C C17 0.6605(3) -0.0088(3) 0.3969(2) 0.0483(11) Uani d . 1 . .
C C18 0.6500(4) -0.0144(3) 0.3300(2) 0.0654(14) Uani d . 1 . .
H H18A 0.7049 0.0194 0.3118 0.098 Uiso calc R 1 . .
H H18B 0.5879 0.0154 0.3182 0.098 Uiso calc R 1 . .
H H18C 0.6505 -0.0817 0.3178 0.098 Uiso calc R 1 . .
C C19 0.5781(3) -0.0714(3) 0.4251(2) 0.0639(14) Uani d . 1 . .
H H19A 0.5137 -0.0441 0.4157 0.096 Uiso calc R 1 . .
H H19B 0.5869 -0.0723 0.4671 0.096 Uiso calc R 1 . .
H H19C 0.5821 -0.1369 0.41 0.096 Uiso calc R 1 . .
C C20 0.7630(3) -0.0492(3) 0.4158(2) 0.0722(15) Uani d . 1 . .
H H20A 0.7698 -0.1154 0.4023 0.108 Uiso calc R 1 . .
H H20B 0.7681 -0.0476 0.4581 0.108 Uiso calc R 1 . .
H H20C 0.8153 -0.0097 0.399 0.108 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.985(2) ?
Zn1 N1 . 2.027(3) ?
Zn1 N3 . 2.056(3) ?
Zn1 O4 . 2.084(2) ?
Zn1 N2 . 2.441(3) ?
N1 C9 . 1.332(5) ?
N1 C5 . 1.333(4) ?
N2 C11 . 1.474(5) ?
N2 C10 . 1.480(4) ?
N2 C17 . 1.534(5) ?
N3 C12 . 1.333(5) ?
N3 C13 . 1.348(5) ?
O1 C1 . 1.271(5) ?
O2 C1 . 1.220(5) ?
O3 C4 . 1.227(4) ?
O4 C4 6_665 1.275(4) ?
O5 H5A . 0.85 ?
O5 H5B . 0.8499 ?
C1 C2 . 1.475(5) ?
C2 C3 . 1.184(5) ?
C3 C4 . 1.468(5) ?
C4 O4 6_655 1.275(4) ?
C5 C6 . 1.382(5) ?
C5 C10 . 1.502(5) ?
C6 C7 . 1.362(6) ?
C6 H6 . 0.93 ?
C7 C8 . 1.380(6) ?
C7 H7 . 0.93 ?
C8 C9 . 1.375(6) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.501(5) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C16 . 1.385(5) ?
C13 C14 . 1.359(6) ?
C13 H13 . 0.93 ?
C14 C15 . 1.362(6) ?
C14 H14 . 0.93 ?
C15 C16 . 1.368(6) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 C18 . 1.525(6) ?
C17 C19 . 1.531(5) ?
C17 C20 . 1.535(5) ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N1 . . 133.98(12) ?
O1 Zn1 N3 . . 107.03(12) ?
N1 Zn1 N3 . . 116.93(12) ?
O1 Zn1 O4 . . 90.81(10) ?
N1 Zn1 O4 . . 96.58(11) ?
N3 Zn1 O4 . . 96.92(11) ?
O1 Zn1 N2 . . 101.73(10) ?
N1 Zn1 N2 . . 77.30(11) ?
N3 Zn1 N2 . . 76.18(11) ?
O4 Zn1 N2 . . 166.98(10) ?
C9 N1 C5 . . 118.9(3) ?
C9 N1 Zn1 . . 122.0(3) ?
C5 N1 Zn1 . . 119.1(3) ?
C11 N2 C10 . . 108.4(3) ?
C11 N2 C17 . . 111.1(3) ?
C10 N2 C17 . . 111.8(3) ?
C11 N2 Zn1 . . 103.8(2) ?
C10 N2 Zn1 . . 98.0(2) ?
C17 N2 Zn1 . . 122.3(2) ?
C12 N3 C13 . . 117.9(3) ?
C12 N3 Zn1 . . 121.1(3) ?
C13 N3 Zn1 . . 120.9(3) ?
C1 O1 Zn1 . . 108.6(3) ?
C4 O4 Zn1 6_665 . 123.8(2) ?
H5A O5 H5B . . 125.3 ?
O2 C1 O1 . . 125.1(4) ?
O2 C1 C2 . . 119.6(4) ?
O1 C1 C2 . . 115.3(4) ?
C3 C2 C1 . . 177.2(4) ?
C2 C3 C4 . . 176.6(4) ?
O3 C4 O4 . 6_655 126.9(3) ?
O3 C4 C3 . . 118.8(4) ?
O4 C4 C3 6_655 . 114.3(3) ?
N1 C5 C6 . . 121.6(4) ?
N1 C5 C10 . . 116.7(3) ?
C6 C5 C10 . . 121.6(4) ?
C7 C6 C5 . . 119.3(4) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C8 . . 119.4(4) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
C9 C8 C7 . . 118.4(4) ?
C9 C8 H8 . . 120.8 ?
C7 C8 H8 . . 120.8 ?
N1 C9 C8 . . 122.4(4) ?
N1 C9 H9 . . 118.8 ?
C8 C9 H9 . . 118.8 ?
N2 C10 C5 . . 114.0(3) ?
N2 C10 H10A . . 108.7 ?
C5 C10 H10A . . 108.7 ?
N2 C10 H10B . . 108.7 ?
C5 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
N2 C11 C12 . . 113.6(3) ?
N2 C11 H11A . . 108.9 ?
C12 C11 H11A . . 108.9 ?
N2 C11 H11B . . 108.9 ?
C12 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
N3 C12 C16 . . 121.6(4) ?
N3 C12 C11 . . 117.8(3) ?
C16 C12 C11 . . 120.5(4) ?
N3 C13 C14 . . 122.8(4) ?
N3 C13 H13 . . 118.6 ?
C14 C13 H13 . . 118.6 ?
C13 C14 C15 . . 119.4(4) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C16 . . 118.8(4) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
C15 C16 C12 . . 119.5(4) ?
C15 C16 H16 . . 120.2 ?
C12 C16 H16 . . 120.2 ?
C18 C17 C19 . . 108.7(4) ?
C18 C17 N2 . . 108.2(3) ?
C19 C17 N2 . . 108.9(3) ?
C18 C17 C20 . . 110.0(4) ?
C19 C17 C20 . . 108.8(3) ?
N2 C17 C20 . . 112.3(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
_database_code_depnum_ccdc_archive 'CCDC 975385'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6
_chemical_name_systematic        ?
_chemical_name_common            '[Cd2(bpea)2(adc)2]n'
_chemical_formula_moiety         'C72 H68 Cd4 N12 O16'
_chemical_formula_sum            'C72 H68 Cd4 N12 O16'
_chemical_formula_iupac          ?
_chemical_formula_weight         1806.98

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3785(18)
_cell_length_b                   16.5020(9)
_cell_length_c                   16.6992(10)
_cell_angle_alpha                117.123(2)
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                94.552(3)
_cell_volume                     3698.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.3979
_cell_measurement_theta_max      25.0509
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808

_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            45426
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             13099
_reflns_number_gt                11223
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1134
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.109
_refine_ls_number_reflns         13099
_refine_ls_number_parameters     934
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0313P)²+16.9047P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.65354(2) 0.78953(3) 0.52735(3) 0.03082(10) Uani d . 1 . .
Cd Cd2 0.34568(3) 0.68392(3) 0.94571(3) 0.03967(12) Uani d . 1 . .
Cd Cd3 0.17735(2) 0.52954(2) 0.28854(3) 0.03040(10) Uani d . 1 . .
Cd Cd4 -0.14636(3) -0.03366(3) 0.20898(3) 0.03272(11) Uani d . 1 . .
N N1 0.8080(3) 0.8557(4) 0.5839(3) 0.0470(12) Uani d . 1 . .
N N2 0.6621(3) 0.9481(3) 0.6191(3) 0.0447(12) Uani d . 1 . .
N N3 0.7348(3) 0.6682(3) 0.4792(3) 0.0383(11) Uani d . 1 . .
N N4 0.3223(4) 0.8364(4) 1.0235(4) 0.0599(15) Uani d . 1 . .
N N5 0.1873(3) 0.6862(3) 0.9314(3) 0.0445(12) Uani d . 1 . .
N N6 0.2790(3) 0.5350(3) 0.8510(3) 0.0382(11) Uani d . 1 . .
N N7 0.2378(3) 0.4727(3) 0.1558(3) 0.0382(11) Uani d . 1 . .
N N8 0.3343(3) 0.5637(3) 0.3356(3) 0.0431(12) Uani d . 1 . .
N N9 0.2035(3) 0.6211(3) 0.4444(3) 0.0355(10) Uani d . 1 . .
N N10 -0.1961(3) -0.1309(3) 0.0562(3) 0.0385(11) Uani d . 1 . .
N N11 -0.3088(3) -0.0709(3) 0.1862(3) 0.0410(11) Uani d . 1 . .
N N12 -0.1927(4) 0.0346(3) 0.3501(3) 0.0494(13) Uani d . 1 . .
O O1 0.6188(4) 0.8252(4) 0.4002(3) 0.0831(18) Uani d . 1 . .
O O2 0.5607(3) 0.6935(4) 0.3822(3) 0.0655(13) Uani d . 1 . .
O O3 0.4771(4) 0.6471(10) 0.0310(5) 0.211(6) Uani d . 1 . .
O O4 0.3720(5) 0.6953(6) 0.0898(4) 0.134(3) Uani d . 1 . .
O O5 0.5377(3) 0.7605(4) 0.5872(3) 0.0656(14) Uani d . 1 . .
O O6 0.6603(3) 0.7834(3) 0.6816(3) 0.0512(11) Uani d . 1 . .
O O7 0.3461(4) 0.7107(4) 0.8075(4) 0.0756(15) Uani d . 1 . .
O O8 0.4625(4) 0.7093(8) 0.8863(6) 0.177(5) Uani d . 1 . .
O O9 0.1899(3) 0.6903(3) 0.2865(3) 0.0509(11) Uani d . 1 . .
O O10 0.0705(3) 0.5845(3) 0.2329(3) 0.0557(12) Uani d . 1 . .
O O11 -0.0138(3) 0.8940(4) 0.1926(5) 0.0857(19) Uani d . 1 . .
O O12 -0.1199(4) 0.8402(4) 0.2388(4) 0.0686(14) Uani d . 1 . .
O O13 0.1296(3) 0.3864(3) 0.2568(3) 0.0634(14) Uani d . 1 . .
O O14 0.0268(3) 0.4520(3) 0.3344(3) 0.0621(13) Uani d . 1 . .
O O15 -0.0416(4) 0.0980(4) 0.2761(4) 0.0824(17) Uani d . 1 . .
O O16 -0.1291(4) 0.0882(4) 0.1622(4) 0.095(2) Uani d . 1 . .
C C1 0.7407(5) 0.9935(4) 0.6720(4) 0.0508(16) Uani d . 1 . .
C C2 0.8121(5) 0.9369(4) 0.6723(5) 0.064(2) Uani d . 1 . .
H H2A 0.8706 0.9758 0.6896 0.077 Uiso calc R 1 . .
H H2B 0.8071 0.9168 0.7193 0.077 Uiso calc R 1 . .
C C3 0.8513(4) 0.7852(5) 0.5962(5) 0.0570(18) Uani d . 1 . .
H H3A 0.8393 0.7859 0.6534 0.068 Uiso calc R 1 . .
H H3B 0.9162 0.8005 0.6028 0.068 Uiso calc R 1 . .
C C4 0.8203(4) 0.6898(5) 0.5178(4) 0.0464(15) Uani d . 1 . .
C C5 0.7041(4) 0.5812(4) 0.4130(4) 0.0464(15) Uani d . 1 . .
H H5 0.6434 0.5662 0.3848 0.056 Uiso calc R 1 . .
C C6 0.7572(5) 0.5130(5) 0.3846(5) 0.0546(17) Uani d . 1 . .
H H6 0.7333 0.4519 0.3391 0.065 Uiso calc R 1 . .
C C7 0.8454(5) 0.5361(5) 0.4238(5) 0.0605(19) Uani d . 1 . .
H H7 0.8841 0.4912 0.4049 0.073 Uiso calc R 1 . .
C C8 0.8772(5) 0.6250(5) 0.4909(5) 0.0620(19) Uani d . 1 . .
H H8 0.9381 0.6418 0.5186 0.074 Uiso calc R 1 . .
C C9 0.7534(6) 1.0887(5) 0.7271(5) 0.065(2) Uani d . 1 . .
H H9 0.81 1.1207 0.7624 0.078 Uiso calc R 1 . .
C C10 0.6828(7) 1.1356(5) 0.7300(5) 0.075(3) Uani d . 1 . .
H H10 0.6898 1.2002 0.769 0.09 Uiso calc R 1 . .
C C11 0.6029(7) 1.0890(5) 0.6764(6) 0.076(2) Uani d . 1 . .
H H11 0.5536 1.1204 0.6768 0.092 Uiso calc R 1 . .
C C12 0.5953(5) 0.9953(5) 0.6216(5) 0.0602(18) Uani d . 1 . .
H H12 0.5397 0.9627 0.5839 0.072 Uiso calc R 1 . .
C C13 0.8376(8) 0.8876(8) 0.5192(8) 0.113(4) Uiso d D 1 . .
C C14 0.9257(13) 0.9209(16) 0.5152(17) 0.119(7) Uiso d PD 0.5 . .
C C14A 0.8581(16) 0.8274(15) 0.4407(14) 0.118(7) Uiso d PD 0.5 . .
C C15 0.5730(4) 0.7506(5) 0.3555(4) 0.0422(14) Uani d . 1 . .
C C16 0.5307(4) 0.7243(4) 0.2609(4) 0.0408(13) Uani d . 1 . .
C C17 0.4938(4) 0.7027(4) 0.1857(4) 0.0439(14) Uani d . 1 . .
C C18 0.4443(4) 0.6809(5) 0.0942(4) 0.0494(16) Uani d . 1 . .
C C19 0.5797(4) 0.7658(4) 0.6592(4) 0.0413(14) Uani d . 1 . .
C C20 0.5246(4) 0.7482(5) 0.7181(4) 0.0484(15) Uani d . 1 . .
C C21 0.4802(4) 0.7338(5) 0.7641(5) 0.0557(17) Uani d . 1 . .
C C22 0.4242(5) 0.7160(5) 0.8230(5) 0.0587(19) Uani d . 1 . .
C C23 0.1906(4) 0.5222(4) 0.8227(4) 0.0391(13) Uani d . 1 . .
C C24 0.3834(6) 0.9060(5) 1.0868(5) 0.080(3) Uani d . 1 . .
H H24 0.4414 0.8939 1.0998 0.096 Uiso calc R 1 . .
C C25 0.3654(8) 0.9938(6) 1.1332(6) 0.089(3) Uani d . 1 . .
H H25 0.4109 1.0416 1.1765 0.106 Uiso calc R 1 . .
C C26 0.2844(8) 1.0124(5) 1.1178(5) 0.081(3) Uani d . 1 . .
H H26 0.2713 1.0731 1.1504 0.097 Uiso calc R 1 . .
C C27 0.2201(7) 0.9425(5) 1.0542(5) 0.079(3) Uani d . 1 . .
H H27 0.1616 0.9539 1.042 0.095 Uiso calc R 1 . .
C C28 0.2424(6) 0.8540(4) 1.0077(4) 0.0581(18) Uani d . 1 . .
C C29 0.1762(5) 0.7749(5) 0.9309(5) 0.064(2) Uani d . 1 . .
H H29A 0.1151 0.7876 0.9387 0.076 Uiso calc R 1 . .
H H29B 0.1853 0.7701 0.8713 0.076 Uiso calc R 1 . .
C C30 0.1498(5) 0.6823(5) 1.0058(5) 0.0649(19) Uani d . 1 . .
H H30A 0.1786 0.7376 1.0631 0.078 Uiso calc R 1 . .
H H30B 0.0863 0.688 0.9959 0.078 Uiso calc R 1 . .
C C31 0.1550(10) 0.6057(9) 1.0210(8) 0.142(5) Uani d . 1 . .
H H31A 0.1154 0.5521 0.9716 0.212 Uiso calc R 1 . .
H H31B 0.1373 0.619 1.0796 0.212 Uiso calc R 1 . .
H H31C 0.2161 0.5927 1.0224 0.212 Uiso calc R 1 . .
C C32 0.1491(4) 0.6075(4) 0.8416(4) 0.0520(16) Uani d . 1 . .
H H32A 0.1568 0.625 0.7933 0.062 Uiso calc R 1 . .
H H32B 0.0847 0.5932 0.8386 0.062 Uiso calc R 1 . .
C C33 0.3185(4) 0.4601(5) 0.8300(4) 0.0485(15) Uani d . 1 . .
H H33 0.3808 0.468 0.8494 0.058 Uiso calc R 1 . .
C C34 0.2720(5) 0.3715(5) 0.7809(5) 0.0538(17) Uani d . 1 . .
H H34 0.3019 0.3196 0.7657 0.065 Uiso calc R 1 . .
C C35 0.1824(5) 0.3601(5) 0.7547(5) 0.0555(17) Uani d . 1 . .
H H35 0.1488 0.3001 0.7225 0.067 Uiso calc R 1 . .
C C36 0.1416(4) 0.4360(4) 0.7753(4) 0.0504(16) Uani d . 1 . .
H H36 0.0793 0.429 0.7568 0.061 Uiso calc R 1 . .
C C37 0.1431(4) 0.6319(4) 0.4986(4) 0.0465(15) Uani d . 1 . .
H H37 0.0842 0.6006 0.4718 0.056 Uiso calc R 1 . .
C C38 0.1638(5) 0.6869(5) 0.5920(5) 0.0558(17) Uani d . 1 . .
H H38 0.1197 0.6947 0.6289 0.067 Uiso calc R 1 . .
C C39 0.2495(5) 0.7304(4) 0.6308(4) 0.0526(16) Uani d . 1 . .
H H39 0.2655 0.768 0.6952 0.063 Uiso calc R 1 . .
C C40 0.3118(4) 0.7191(4) 0.5759(4) 0.0462(15) Uani d . 1 . .
H H40 0.3714 0.7486 0.6017 0.055 Uiso calc R 1 . .
C C41 0.2867(4) 0.6642(4) 0.4822(4) 0.0365(12) Uani d . 1 . .
C C42 0.3516(4) 0.6542(4) 0.4189(4) 0.0422(14) Uani d . 1 . .
H H7A 0.3491 0.7033 0.4007 0.051 Uiso calc R 1 . .
H H7B 0.4123 0.6628 0.4522 0.051 Uiso calc R 1 . .
C C43 0.3682(4) 0.5728(5) 0.2599(5) 0.062(2) Uani d . 1 . .
H H41A 0.4329 0.5718 0.2672 0.075 Uiso calc R 1 . .
H H41B 0.3582 0.633 0.2641 0.075 Uiso calc R 1 . .
C C44 0.3243(4) 0.4973(4) 0.1669(4) 0.0462(15) Uani d . 1 . .
C C45 0.3705(4) 0.4625(4) 0.0952(5) 0.0543(17) Uani d . 1 . .
H H46 0.433 0.4789 0.1057 0.065 Uiso calc R 1 . .
C C46 0.3253(5) 0.4047(5) 0.0101(5) 0.0554(17) Uani d . 1 . .
H H45 0.3557 0.3822 -0.0402 0.066 Uiso calc R 1 . .
C C47 0.2345(5) 0.3784(5) -0.0036(4) 0.0560(17) Uani d . 1 . .
H H44 0.2016 0.3373 -0.0627 0.067 Uiso calc R 1 . .
C C48 0.1943(4) 0.4143(4) 0.0715(4) 0.0501(15) Uani d . 1 . .
H H43 0.1322 0.3966 0.0632 0.06 Uiso calc R 1 . .
C C49 0.3749(6) 0.4941(5) 0.3476(6) 0.076(2) Uani d . 1 . .
H H47A 0.3637 0.4374 0.2879 0.092 Uiso calc R 1 . .
H H47B 0.4398 0.5146 0.3649 0.092 Uiso calc R 1 . .
C C50 0.3480(7) 0.4716(7) 0.4114(7) 0.094(3) Uani d . 1 . .
H H48A 0.3184 0.5205 0.4524 0.142 Uiso calc R 1 . .
H H48B 0.3998 0.4647 0.447 0.142 Uiso calc R 1 . .
H H48C 0.3068 0.4135 0.3803 0.142 Uiso calc R 1 . .
C C51 0.1107(4) 0.6633(4) 0.2543(4) 0.0409(13) Uani d . 1 . .
C C52 0.0559(4) 0.7256(4) 0.2383(4) 0.0465(15) Uani d . 1 . .
C C53 0.0105(4) 0.7764(4) 0.2282(4) 0.0494(15) Uani d . 1 . .
C C54 -0.0455(5) 0.8410(4) 0.2197(4) 0.0487(16) Uani d . 1 . .
C C55 0.0602(4) 0.3855(4) 0.2875(4) 0.0368(13) Uani d . 1 . .
C C56 0.0156(4) 0.2932(4) 0.2628(4) 0.0369(12) Uani d . 1 . .
C C57 -0.0210(4) 0.2179(4) 0.2418(4) 0.0387(13) Uani d . 1 . .
C C58 -0.0670(4) 0.1282(4) 0.2232(4) 0.0431(14) Uani d . 1 . .
C C59 -0.1462(6) 0.1061(5) 0.4267(4) 0.064(2) Uani d . 1 . .
H H57 -0.0895 0.1314 0.4245 0.077 Uiso calc R 1 . .
C C60 -0.1765(8) 0.1446(6) 0.5082(5) 0.084(3) Uani d . 1 . .
H H56 -0.1416 0.195 0.5611 0.1 Uiso calc R 1 . .
C C61 -0.2577(8) 0.1087(6) 0.5108(5) 0.087(3) Uani d . 1 . .
H H55 -0.2808 0.1343 0.566 0.104 Uiso calc R 1 . .
C C62 -0.3062(6) 0.0359(5) 0.4344(5) 0.075(2) Uani d . 1 . .
H H54 -0.3632 0.0103 0.436 0.09 Uiso calc R 1 . .
C C63 -0.2718(5) -0.0006(4) 0.3541(4) 0.0537(17) Uani d . 1 . .
C C64 -0.3196(5) -0.0826(5) 0.2672(5) 0.0569(18) Uani d . 1 . .
H H58A -0.2961 -0.1388 0.2616 0.068 Uiso calc R 1 . .
H H58B -0.3835 -0.0908 0.2699 0.068 Uiso calc R 1 . .
C C65 -0.3588(4) 0.0026(4) 0.1862(5) 0.0523(16) Uani d . 1 . .
H H59A -0.422 -0.0154 0.1855 0.063 Uiso calc R 1 . .
H H59B -0.3364 0.0601 0.2438 0.063 Uiso calc R 1 . .
C C66 -0.3532(5) 0.0219(5) 0.1086(5) 0.069(2) Uani d . 1 . .
H H60A -0.2912 0.042 0.1097 0.104 Uiso calc R 1 . .
H H60B -0.3882 0.0706 0.1138 0.104 Uiso calc R 1 . .
H H60C -0.3766 -0.0341 0.051 0.104 Uiso calc R 1 . .
C C67 -0.3347(4) -0.1585(4) 0.1006(4) 0.0490(15) Uani d . 1 . .
H H61A -0.3978 -0.1634 0.0755 0.059 Uiso calc R 1 . .
H H61B -0.3294 -0.2102 0.1149 0.059 Uiso calc R 1 . .
C C68 -0.2806(4) -0.1687(4) 0.0291(4) 0.0397(13) Uani d . 1 . .
C C69 -0.3168(5) -0.2218(4) -0.0643(4) 0.0532(17) Uani d . 1 . .
H H66 -0.3779 -0.2472 -0.0832 0.064 Uiso calc R 1 . .
C C70 -0.2633(6) -0.2367(4) -0.1276(5) 0.0600(19) Uani d . 1 . .
H H65 -0.2869 -0.2732 -0.191 0.072 Uiso calc R 1 . .
C C71 -0.1753(5) -0.1986(5) -0.0995(5) 0.0600(18) Uani d . 1 . .
H H64 -0.1367 -0.2086 -0.1423 0.072 Uiso calc R 1 . .
C C72 -0.1449(5) -0.1452(4) -0.0067(5) 0.0542(17) Uani d . 1 . .
H H63 -0.0845 -0.1172 0.0135 0.065 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O5 . 2.267(4) ?
Cd1 N3 . 2.321(5) ?
Cd1 N2 . 2.335(5) ?
Cd1 O2 . 2.390(4) ?
Cd1 N1 . 2.412(5) ?
Cd1 O1 . 2.460(5) ?
Cd1 O6 . 2.614(4) ?
Cd1 C15 . 2.739(6) ?
Cd2 O8 . 2.255(6) ?
Cd2 N6 . 2.291(5) ?
Cd2 O4 1_556 2.307(6) ?
Cd2 N4 . 2.330(6) ?
Cd2 N5 . 2.423(5) ?
Cd2 O7 . 2.541(5) ?
Cd2 O3 1_556 2.600(8) ?
Cd2 C22 . 2.726(6) ?
Cd3 O13 . 2.210(4) ?
Cd3 O10 . 2.239(4) ?
Cd3 N9 . 2.298(4) ?
Cd3 N7 . 2.325(4) ?
Cd3 N8 . 2.382(5) ?
Cd4 N10 . 2.294(5) ?
Cd4 O15 . 2.314(5) ?
Cd4 N12 . 2.335(5) ?
Cd4 O12 1_545 2.403(4) ?
Cd4 O11 1_545 2.425(5) ?
Cd4 N11 . 2.464(5) ?
Cd4 O16 . 2.476(5) ?
Cd4 C54 1_545 2.738(6) ?
Cd4 C58 . 2.741(6) ?
N1 C2 . 1.462(8) ?
N1 C3 . 1.465(8) ?
N1 C13 . 1.501(13) ?
N2 C12 . 1.331(8) ?
N2 C1 . 1.338(8) ?
N3 C4 . 1.335(7) ?
N3 C5 . 1.350(7) ?
N4 C28 . 1.308(9) ?
N4 C24 . 1.340(9) ?
N5 C30 . 1.457(9) ?
N5 C32 . 1.472(8) ?
N5 C29 . 1.490(8) ?
N6 C33 . 1.341(8) ?
N6 C23 . 1.349(7) ?
N7 C44 . 1.325(7) ?
N7 C48 . 1.337(8) ?
N8 C49 . 1.429(9) ?
N8 C42 . 1.479(7) ?
N8 C43 . 1.489(8) ?
N9 C41 . 1.337(7) ?
N9 C37 . 1.342(7) ?
N10 C68 . 1.325(7) ?
N10 C72 . 1.335(8) ?
N11 C67 . 1.475(7) ?
N11 C64 . 1.478(8) ?
N11 C65 . 1.487(8) ?
N12 C63 . 1.328(9) ?
N12 C59 . 1.344(8) ?
O1 C15 . 1.210(7) ?
O2 C15 . 1.224(7) ?
O3 C18 . 1.149(9) ?
O3 Cd2 1_554 2.600(8) ?
O4 C18 . 1.156(8) ?
O4 Cd2 1_554 2.307(6) ?
O5 C19 . 1.255(7) ?
O6 C19 . 1.222(7) ?
O7 C22 . 1.186(8) ?
O8 C22 . 1.199(8) ?
O9 C51 . 1.227(7) ?
O10 C51 . 1.264(7) ?
O11 C54 . 1.247(8) ?
O11 Cd4 1_565 2.425(5) ?
O12 C54 . 1.227(8) ?
O12 Cd4 1_565 2.403(4) ?
O13 C55 . 1.242(7) ?
O14 C55 . 1.218(7) ?
O15 C58 . 1.235(8) ?
O16 C58 . 1.197(7) ?
C1 C9 . 1.393(9) ?
C1 C2 . 1.498(10) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.506(9) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C8 . 1.384(9) ?
C5 C6 . 1.383(9) ?
C5 H5 . 0.95 ?
C6 C7 . 1.374(10) ?
C6 H6 . 0.95 ?
C7 C8 . 1.378(10) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C10 . 1.376(11) ?
C9 H9 . 0.95 ?
C10 C11 . 1.361(12) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(10) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14A . 1.330(16) ?
C13 C14 . 1.444(16) ?
C14 C14A . 1.64(3) ?
C15 C16 . 1.477(8) ?
C16 C17 . 1.188(8) ?
C17 C18 . 1.487(8) ?
C19 C20 . 1.482(8) ?
C20 C21 . 1.176(9) ?
C21 C22 . 1.493(9) ?
C23 C36 . 1.369(8) ?
C23 C32 . 1.508(8) ?
C24 C25 . 1.366(12) ?
C24 H24 . 0.95 ?
C25 C26 . 1.328(13) ?
C25 H25 . 0.95 ?
C26 C27 . 1.371(12) ?
C26 H26 . 0.95 ?
C27 C28 . 1.402(10) ?
C27 H27 . 0.95 ?
C28 C29 . 1.525(9) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.404(13) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.385(9) ?
C33 H33 . 0.95 ?
C34 C35 . 1.364(9) ?
C34 H34 . 0.95 ?
C35 C36 . 1.366(9) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C38 . 1.378(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.374(9) ?
C38 H38 . 0.95 ?
C39 C40 . 1.372(9) ?
C39 H39 . 0.95 ?
C40 C41 . 1.385(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.506(8) ?
C42 H7A . 0.99 ?
C42 H7B . 0.99 ?
C43 C44 . 1.504(9) ?
C43 H41A . 0.99 ?
C43 H41B . 0.99 ?
C44 C45 . 1.384(8) ?
C45 C46 . 1.352(9) ?
C45 H46 . 0.95 ?
C46 C47 . 1.387(10) ?
C46 H45 . 0.95 ?
C47 C48 . 1.371(9) ?
C47 H44 . 0.95 ?
C48 H43 . 0.95 ?
C49 C50 . 1.374(12) ?
C49 H47A . 0.99 ?
C49 H47B . 0.99 ?
C50 H48A . 0.98 ?
C50 H48B . 0.98 ?
C50 H48C . 0.98 ?
C51 C52 . 1.473(8) ?
C52 C53 . 1.188(8) ?
C53 C54 . 1.467(8) ?
C54 Cd4 1_565 2.738(6) ?
C55 C56 . 1.467(7) ?
C56 C57 . 1.196(8) ?
C57 C58 . 1.465(8) ?
C59 C60 . 1.373(11) ?
C59 H57 . 0.95 ?
C60 C61 . 1.353(13) ?
C60 H56 . 0.95 ?
C61 C62 . 1.362(12) ?
C61 H55 . 0.95 ?
C62 C63 . 1.391(9) ?
C62 H54 . 0.95 ?
C63 C64 . 1.505(9) ?
C64 H58A . 0.99 ?
C64 H58B . 0.99 ?
C65 C66 . 1.478(10) ?
C65 H59A . 0.99 ?
C65 H59B . 0.99 ?
C66 H60A . 0.98 ?
C66 H60B . 0.98 ?
C66 H60C . 0.98 ?
C67 C68 . 1.494(8) ?
C67 H61A . 0.99 ?
C67 H61B . 0.99 ?
C68 C69 . 1.404(8) ?
C69 C70 . 1.366(10) ?
C69 H66 . 0.95 ?
C70 C71 . 1.374(10) ?
C70 H65 . 0.95 ?
C71 C72 . 1.381(9) ?
C71 H64 . 0.95 ?
C72 H63 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cd1 N3 . . 111.16(19) ?
O5 Cd1 N2 . . 91.30(19) ?
N3 Cd1 N2 . . 144.40(17) ?
O5 Cd1 O2 . . 85.36(17) ?
N3 Cd1 O2 . . 82.68(17) ?
N2 Cd1 O2 . . 127.92(18) ?
O5 Cd1 N1 . . 136.09(16) ?
N3 Cd1 N1 . . 72.93(17) ?
N2 Cd1 N1 . . 71.79(18) ?
O2 Cd1 N1 . . 137.12(18) ?
O5 Cd1 O1 . . 116.85(19) ?
N3 Cd1 O1 . . 107.64(19) ?
N2 Cd1 O1 . . 84.21(17) ?
O2 Cd1 O1 . . 52.73(16) ?
N1 Cd1 O1 . . 101.79(18) ?
O5 Cd1 O6 . . 52.76(14) ?
N3 Cd1 O6 . . 87.96(15) ?
N2 Cd1 O6 . . 84.24(16) ?
O2 Cd1 O6 . . 129.82(16) ?
N1 Cd1 O6 . . 84.72(15) ?
O1 Cd1 O6 . . 164.22(18) ?
O5 Cd1 C15 . . 102.09(16) ?
N3 Cd1 C15 . . 95.63(17) ?
N2 Cd1 C15 . . 106.58(18) ?
O2 Cd1 C15 . . 26.51(17) ?
N1 Cd1 C15 . . 121.37(17) ?
O1 Cd1 C15 . . 26.22(16) ?
O6 Cd1 C15 . . 153.59(16) ?
O8 Cd2 N6 . . 106.9(3) ?
O8 Cd2 O4 . 1_556 118.4(3) ?
N6 Cd2 O4 . 1_556 105.1(3) ?
O8 Cd2 N4 . . 97.3(3) ?
N6 Cd2 N4 . . 144.99(19) ?
O4 Cd2 N4 1_556 . 84.2(2) ?
O8 Cd2 N5 . . 140.7(2) ?
N6 Cd2 N5 . . 73.62(16) ?
O4 Cd2 N5 1_556 . 98.3(2) ?
N4 Cd2 N5 . . 71.63(19) ?
O8 Cd2 O7 . . 51.41(19) ?
N6 Cd2 O7 . . 89.66(18) ?
O4 Cd2 O7 1_556 . 164.7(3) ?
N4 Cd2 O7 . . 86.0(2) ?
N5 Cd2 O7 . . 89.67(17) ?
O8 Cd2 O3 . 1_556 76.5(2) ?
N6 Cd2 O3 . 1_556 97.3(3) ?
O4 Cd2 O3 1_556 1_556 48.2(2) ?
N4 Cd2 O3 . 1_556 112.9(3) ?
N5 Cd2 O3 . 1_556 142.7(2) ?
O7 Cd2 O3 . 1_556 126.93(19) ?
O8 Cd2 C22 . . 25.7(2) ?
N6 Cd2 C22 . . 98.83(19) ?
O4 Cd2 C22 1_556 . 143.2(3) ?
N4 Cd2 C22 . . 92.1(2) ?
N5 Cd2 C22 . . 115.27(19) ?
O7 Cd2 C22 . . 25.71(17) ?
O3 Cd2 C22 1_556 . 101.7(2) ?
O13 Cd3 O10 . . 109.70(18) ?
O13 Cd3 N9 . . 108.98(17) ?
O10 Cd3 N9 . . 105.84(17) ?
O13 Cd3 N7 . . 89.15(16) ?
O10 Cd3 N7 . . 93.65(17) ?
N9 Cd3 N7 . . 146.26(16) ?
O13 Cd3 N8 . . 110.26(18) ?
O10 Cd3 N8 . . 137.59(17) ?
N9 Cd3 N8 . . 73.68(16) ?
N7 Cd3 N8 . . 73.38(16) ?
N10 Cd4 O15 . . 128.18(19) ?
N10 Cd4 N12 . . 142.80(18) ?
O15 Cd4 N12 . . 83.2(2) ?
N10 Cd4 O12 . 1_545 92.08(18) ?
O15 Cd4 O12 . 1_545 119.1(2) ?
N12 Cd4 O12 . 1_545 87.02(17) ?
N10 Cd4 O11 . 1_545 87.23(19) ?
O15 Cd4 O11 . 1_545 81.4(2) ?
N12 Cd4 O11 . 1_545 120.6(2) ?
O12 Cd4 O11 1_545 1_545 53.69(17) ?
N10 Cd4 N11 . . 72.54(16) ?
O15 Cd4 N11 . . 136.95(19) ?
N12 Cd4 N11 . . 70.41(18) ?
O12 Cd4 N11 1_545 . 93.54(17) ?
O11 Cd4 N11 1_545 . 141.30(16) ?
N10 Cd4 O16 . . 84.96(17) ?
O15 Cd4 O16 . . 52.51(17) ?
N12 Cd4 O16 . . 105.9(2) ?
O12 Cd4 O16 1_545 . 162.2(2) ?
O11 Cd4 O16 1_545 . 108.6(2) ?
N11 Cd4 O16 . . 102.20(18) ?
N10 Cd4 C54 . 1_545 90.21(17) ?
O15 Cd4 C54 . 1_545 100.6(2) ?
N12 Cd4 C54 . 1_545 104.3(2) ?
O12 Cd4 C54 1_545 1_545 26.60(18) ?
O11 Cd4 C54 1_545 1_545 27.10(19) ?
N11 Cd4 C54 . 1_545 118.18(18) ?
O16 Cd4 C54 . 1_545 135.7(2) ?
N10 Cd4 C58 . . 106.83(18) ?
O15 Cd4 C58 . . 26.61(17) ?
N12 Cd4 C58 . . 95.23(18) ?
O12 Cd4 C58 1_545 . 143.55(19) ?
O11 Cd4 C58 1_545 . 95.52(17) ?
N11 Cd4 C58 . . 121.53(16) ?
O16 Cd4 C58 . . 25.90(16) ?
C54 Cd4 C58 1_545 . 120.29(19) ?
C2 N1 C3 . . 110.3(5) ?
C2 N1 C13 . . 108.0(7) ?
C3 N1 C13 . . 118.9(6) ?
C2 N1 Cd1 . . 106.5(4) ?
C3 N1 Cd1 . . 105.3(4) ?
C13 N1 Cd1 . . 107.2(5) ?
C12 N2 C1 . . 118.8(6) ?
C12 N2 Cd1 . . 124.7(5) ?
C1 N2 Cd1 . . 116.5(4) ?
C4 N3 C5 . . 118.6(5) ?
C4 N3 Cd1 . . 115.6(4) ?
C5 N3 Cd1 . . 125.7(4) ?
C28 N4 C24 . . 117.9(7) ?
C28 N4 Cd2 . . 117.3(4) ?
C24 N4 Cd2 . . 124.7(6) ?
C30 N5 C32 . . 112.7(5) ?
C30 N5 C29 . . 110.1(6) ?
C32 N5 C29 . . 110.7(5) ?
C30 N5 Cd2 . . 113.7(4) ?
C32 N5 Cd2 . . 104.7(4) ?
C29 N5 Cd2 . . 104.6(4) ?
C33 N6 C23 . . 117.9(5) ?
C33 N6 Cd2 . . 125.3(4) ?
C23 N6 Cd2 . . 116.3(4) ?
C44 N7 C48 . . 118.0(5) ?
C44 N7 Cd3 . . 115.9(4) ?
C48 N7 Cd3 . . 126.0(4) ?
C49 N8 C42 . . 113.4(5) ?
C49 N8 C43 . . 107.9(6) ?
C42 N8 C43 . . 109.7(5) ?
C49 N8 Cd3 . . 115.2(4) ?
C42 N8 Cd3 . . 105.6(3) ?
C43 N8 Cd3 . . 104.6(4) ?
C41 N9 C37 . . 119.0(5) ?
C41 N9 Cd3 . . 115.8(4) ?
C37 N9 Cd3 . . 125.1(4) ?
C68 N10 C72 . . 119.0(5) ?
C68 N10 Cd4 . . 118.3(4) ?
C72 N10 Cd4 . . 122.6(4) ?
C67 N11 C64 . . 111.8(5) ?
C67 N11 C65 . . 112.5(5) ?
C64 N11 C65 . . 109.2(5) ?
C67 N11 Cd4 . . 106.2(3) ?
C64 N11 Cd4 . . 101.5(4) ?
C65 N11 Cd4 . . 115.1(3) ?
C63 N12 C59 . . 117.9(6) ?
C63 N12 Cd4 . . 116.7(4) ?
C59 N12 Cd4 . . 125.4(5) ?
C15 O1 Cd1 . . 89.9(4) ?
C15 O2 Cd1 . . 92.9(4) ?
C18 O3 Cd2 . 1_554 85.9(6) ?
C18 O4 Cd2 . 1_554 100.7(5) ?
C19 O5 Cd1 . . 99.2(4) ?
C19 O6 Cd1 . . 83.7(3) ?
C22 O7 Cd2 . . 85.9(4) ?
C22 O8 Cd2 . . 99.7(5) ?
C51 O10 Cd3 . . 100.2(4) ?
C54 O11 Cd4 . 1_565 90.6(4) ?
C54 O12 Cd4 . 1_565 92.1(4) ?
C55 O13 Cd3 . . 108.5(4) ?
C58 O15 Cd4 . . 96.4(4) ?
C58 O16 Cd4 . . 89.5(4) ?
N2 C1 C9 . . 120.9(7) ?
N2 C1 C2 . . 117.0(5) ?
C9 C1 C2 . . 122.0(7) ?
N1 C2 C1 . . 113.1(5) ?
N1 C2 H2A . . 109.0 ?
C1 C2 H2A . . 109.0 ?
N1 C2 H2B . . 109.0 ?
C1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
N1 C3 C4 . . 112.9(5) ?
N1 C3 H3A . . 109.0 ?
C4 C3 H3A . . 109.0 ?
N1 C3 H3B . . 109.0 ?
C4 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
N3 C4 C8 . . 121.2(6) ?
N3 C4 C3 . . 117.5(5) ?
C8 C4 C3 . . 121.2(6) ?
N3 C5 C6 . . 122.9(6) ?
N3 C5 H5 . . 118.6 ?
C6 C5 H5 . . 118.6 ?
C7 C6 C5 . . 118.2(7) ?
C7 C6 H6 . . 120.9 ?
C5 C6 H6 . . 120.9 ?
C6 C7 C8 . . 119.2(6) ?
C6 C7 H7 . . 120.4 ?
C8 C7 H7 . . 120.4 ?
C7 C8 C4 . . 120.0(7) ?
C7 C8 H8 . . 120.0 ?
C4 C8 H8 . . 120.0 ?
C10 C9 C1 . . 119.2(8) ?
C10 C9 H9 . . 120.4 ?
C1 C9 H9 . . 120.4 ?
C11 C10 C9 . . 119.6(7) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C10 C11 C12 . . 118.3(8) ?
C10 C11 H11 . . 120.8 ?
C12 C11 H11 . . 120.9 ?
N2 C12 C11 . . 123.2(8) ?
N2 C12 H12 . . 118.4 ?
C11 C12 H12 . . 118.4 ?
C14A C13 C14 . . 72.3(15) ?
C14A C13 N1 . . 120.1(14) ?
C14 C13 N1 . . 129.4(13) ?
C13 C14 C14A . . 50.6(9) ?
C13 C14A C14 . . 57.0(11) ?
O1 C15 O2 . . 124.5(6) ?
O1 C15 C16 . . 118.5(6) ?
O2 C15 C16 . . 116.9(6) ?
O1 C15 Cd1 . . 63.9(3) ?
O2 C15 Cd1 . . 60.6(3) ?
C16 C15 Cd1 . . 176.8(5) ?
C17 C16 C15 . . 177.6(6) ?
C16 C17 C18 . . 176.1(7) ?
O3 C18 O4 . . 122.8(7) ?
O3 C18 C17 . . 119.6(7) ?
O4 C18 C17 . . 117.6(6) ?
O6 C19 O5 . . 124.4(5) ?
O6 C19 C20 . . 120.1(5) ?
O5 C19 C20 . . 115.5(5) ?
C21 C20 C19 . . 179.2(8) ?
C20 C21 C22 . . 179.5(9) ?
O7 C22 O8 . . 123.0(7) ?
O7 C22 C21 . . 120.3(6) ?
O8 C22 C21 . . 116.7(7) ?
O7 C22 Cd2 . . 68.4(4) ?
O8 C22 Cd2 . . 54.6(4) ?
C21 C22 Cd2 . . 171.3(5) ?
N6 C23 C36 . . 121.8(6) ?
N6 C23 C32 . . 116.6(5) ?
C36 C23 C32 . . 121.5(5) ?
N4 C24 C25 . . 122.5(9) ?
N4 C24 H24 . . 118.8 ?
C25 C24 H24 . . 118.8 ?
C26 C25 C24 . . 120.1(9) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C27 . . 118.9(8) ?
C25 C26 H26 . . 120.5 ?
C27 C26 H26 . . 120.5 ?
C26 C27 C28 . . 118.6(9) ?
C26 C27 H27 . . 120.7 ?
C28 C27 H27 . . 120.7 ?
N4 C28 C27 . . 122.0(7) ?
N4 C28 C29 . . 116.6(6) ?
C27 C28 C29 . . 121.3(8) ?
N5 C29 C28 . . 110.7(5) ?
N5 C29 H29A . . 109.5 ?
C28 C29 H29A . . 109.5 ?
N5 C29 H29B . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
C31 C30 N5 . . 120.0(8) ?
C31 C30 H30A . . 107.3 ?
N5 C30 H30A . . 107.3 ?
C31 C30 H30B . . 107.3 ?
N5 C30 H30B . . 107.3 ?
H30A C30 H30B . . 106.9 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N5 C32 C23 . . 113.2(5) ?
N5 C32 H32A . . 108.9 ?
C23 C32 H32A . . 108.9 ?
N5 C32 H32B . . 108.9 ?
C23 C32 H32B . . 108.9 ?
H32A C32 H32B . . 107.8 ?
N6 C33 C34 . . 122.3(6) ?
N6 C33 H33 . . 118.8 ?
C34 C33 H33 . . 118.8 ?
C35 C34 C33 . . 118.8(6) ?
C35 C34 H34 . . 120.6 ?
C33 C34 H34 . . 120.6 ?
C34 C35 C36 . . 119.3(6) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C35 C36 C23 . . 119.8(6) ?
C35 C36 H36 . . 120.1 ?
C23 C36 H36 . . 120.1 ?
N9 C37 C38 . . 122.0(6) ?
N9 C37 H37 . . 119.0 ?
C38 C37 H37 . . 119.0 ?
C39 C38 C37 . . 118.8(6) ?
C39 C38 H38 . . 120.6 ?
C37 C38 H38 . . 120.6 ?
C40 C39 C38 . . 119.4(6) ?
C40 C39 H39 . . 120.3 ?
C38 C39 H39 . . 120.3 ?
C39 C40 C41 . . 119.2(6) ?
C39 C40 H40 . . 120.4 ?
C41 C40 H40 . . 120.4 ?
N9 C41 C40 . . 121.5(5) ?
N9 C41 C42 . . 117.5(5) ?
C40 C41 C42 . . 120.9(5) ?
N8 C42 C41 . . 113.2(5) ?
N8 C42 H7A . . 108.9 ?
C41 C42 H7A . . 108.9 ?
N8 C42 H7B . . 108.9 ?
C41 C42 H7B . . 108.9 ?
H7A C42 H7B . . 107.7 ?
N8 C43 C44 . . 112.7(5) ?
N8 C43 H41A . . 109.0 ?
C44 C43 H41A . . 109.0 ?
N8 C43 H41B . . 109.0 ?
C44 C43 H41B . . 109.0 ?
H41A C43 H41B . . 107.8 ?
N7 C44 C45 . . 122.3(6) ?
N7 C44 C43 . . 116.1(5) ?
C45 C44 C43 . . 121.4(6) ?
C46 C45 C44 . . 119.0(6) ?
C46 C45 H46 . . 120.5 ?
C44 C45 H46 . . 120.5 ?
C45 C46 C47 . . 119.9(6) ?
C45 C46 H45 . . 120.0 ?
C47 C46 H45 . . 120.0 ?
C48 C47 C46 . . 117.3(6) ?
C48 C47 H44 . . 121.4 ?
C46 C47 H44 . . 121.4 ?
N7 C48 C47 . . 123.5(6) ?
N7 C48 H43 . . 118.3 ?
C47 C48 H43 . . 118.3 ?
C50 C49 N8 . . 116.7(8) ?
C50 C49 H47A . . 108.1 ?
N8 C49 H47A . . 108.1 ?
C50 C49 H47B . . 108.1 ?
N8 C49 H47B . . 108.1 ?
H47A C49 H47B . . 107.3 ?
C49 C50 H48A . . 109.5 ?
C49 C50 H48B . . 109.5 ?
H48A C50 H48B . . 109.5 ?
C49 C50 H48C . . 109.5 ?
H48A C50 H48C . . 109.5 ?
H48B C50 H48C . . 109.5 ?
O9 C51 O10 . . 125.0(5) ?
O9 C51 C52 . . 119.3(6) ?
O10 C51 C52 . . 115.6(5) ?
C53 C52 C51 . . 177.6(7) ?
C52 C53 C54 . . 177.8(7) ?
O12 C54 O11 . . 123.6(6) ?
O12 C54 C53 . . 119.3(6) ?
O11 C54 C53 . . 117.1(7) ?
O12 C54 Cd4 . 1_565 61.3(3) ?
O11 C54 Cd4 . 1_565 62.3(4) ?
C53 C54 Cd4 . 1_565 178.0(5) ?
O14 C55 O13 . . 126.9(5) ?
O14 C55 C56 . . 118.6(5) ?
O13 C55 C56 . . 114.5(5) ?
C57 C56 C55 . . 179.4(7) ?
C56 C57 C58 . . 175.7(6) ?
O16 C58 O15 . . 121.6(6) ?
O16 C58 C57 . . 121.4(6) ?
O15 C58 C57 . . 117.0(5) ?
O16 C58 Cd4 . . 64.6(3) ?
O15 C58 Cd4 . . 57.0(3) ?
C57 C58 Cd4 . . 173.5(5) ?
N12 C59 C60 . . 123.4(8) ?
N12 C59 H57 . . 118.3 ?
C60 C59 H57 . . 118.3 ?
C61 C60 C59 . . 118.0(8) ?
C61 C60 H56 . . 121.0 ?
C59 C60 H56 . . 121.0 ?
C60 C61 C62 . . 120.0(8) ?
C60 C61 H55 . . 120.0 ?
C62 C61 H55 . . 120.0 ?
C61 C62 C63 . . 119.4(8) ?
C61 C62 H54 . . 120.3 ?
C63 C62 H54 . . 120.3 ?
N12 C63 C62 . . 121.3(7) ?
N12 C63 C64 . . 115.7(5) ?
C62 C63 C64 . . 123.0(7) ?
N11 C64 C63 . . 111.3(5) ?
N11 C64 H58A . . 109.4 ?
C63 C64 H58A . . 109.4 ?
N11 C64 H58B . . 109.4 ?
C63 C64 H58B . . 109.4 ?
H58A C64 H58B . . 108.0 ?
C66 C65 N11 . . 115.0(6) ?
C66 C65 H59A . . 108.5 ?
N11 C65 H59A . . 108.5 ?
C66 C65 H59B . . 108.5 ?
N11 C65 H59B . . 108.5 ?
H59A C65 H59B . . 107.5 ?
C65 C66 H60A . . 109.5 ?
C65 C66 H60B . . 109.5 ?
H60A C66 H60B . . 109.5 ?
C65 C66 H60C . . 109.5 ?
H60A C66 H60C . . 109.5 ?
H60B C66 H60C . . 109.5 ?
N11 C67 C68 . . 114.1(5) ?
N11 C67 H61A . . 108.7 ?
C68 C67 H61A . . 108.7 ?
N11 C67 H61B . . 108.7 ?
C68 C67 H61B . . 108.7 ?
H61A C67 H61B . . 107.6 ?
N10 C68 C69 . . 120.9(6) ?
N10 C68 C67 . . 118.1(5) ?
C69 C68 C67 . . 120.9(6) ?
C70 C69 C68 . . 119.4(6) ?
C70 C69 H66 . . 120.3 ?
C68 C69 H66 . . 120.3 ?
C69 C70 C71 . . 119.7(6) ?
C69 C70 H65 . . 120.1 ?
C71 C70 H65 . . 120.1 ?
C70 C71 C72 . . 117.6(7) ?
C70 C71 H64 . . 121.2 ?
C72 C71 H64 . . 121.2 ?
N10 C72 C71 . . 123.4(7) ?
N10 C72 H63 . . 118.3 ?
C71 C72 H63 . . 118.3 ?
_database_code_depnum_ccdc_archive 'CCDC 975386'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7
_chemical_name_systematic        ?
_chemical_name_common            '[Cd2(bpata)2(adc)2]n'
_chemical_formula_moiety         'C40 H42 N6 O8 Cd2, 2(H2O)'
_chemical_formula_sum            'C40 H46 Cd2 N6 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         999.66

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   14.056(5)
_cell_length_b                   13.731(4)
_cell_length_c                   22.565(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4355.(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4536
_cell_measurement_theta_min      2.7517
_cell_measurement_theta_max      23.1002
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032

_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24391
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3791
_reflns_number_gt                2165
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0924
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_number_reflns         3791
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.912
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 1.00887(2) 0.82538(2) 0.110514(15) 0.03613(14) Uani d . 1 . .
O O5 0.0764(4) 0.9332(3) 0.3033(2) 0.1170(17) Uani d G 1 . .
H H5C 0.0252 0.9366 0.2834 0.175 Uiso d G 1 . .
H H5D 0.1081 0.9854 0.2987 0.175 Uiso d G 1 . .
O O1 1.1195(2) 0.7076(2) 0.12255(15) 0.0526(10) Uani d . 1 . .
O O2 1.0220(3) 0.5796(2) 0.13307(18) 0.0692(12) Uani d . 1 . .
O O3 1.1313(2) 0.9246(2) 0.07893(18) 0.0601(10) Uani d . 1 . .
O O4 1.1088(3) 0.9304(2) 0.17516(18) 0.0659(11) Uani d . 1 . .
N N1 0.8524(3) 0.9070(2) 0.08972(19) 0.0403(10) Uani d . 1 . .
C C10 0.8190(3) 0.8015(3) 0.1800(2) 0.0365(12) Uani d . 1 . .
N N3 0.9561(3) 0.7664(3) 0.02262(17) 0.0458(11) Uani d . 1 . .
C C1 0.8414(4) 1.0139(3) 0.1092(3) 0.0599(16) Uani d . 1 . .
C C2 0.7455(4) 1.0563(4) 0.0879(3) 0.094(2) Uani d . 1 . .
H H2A 0.6948 1.0134 0.0993 0.142 Uiso calc R 1 . .
H H2B 0.7464 1.063 0.0456 0.142 Uiso calc R 1 . .
H H2C 0.7357 1.119 0.1058 0.142 Uiso calc R 1 . .
C C3 0.8513(4) 1.0198(3) 0.1758(3) 0.0775(19) Uani d . 1 . .
H H3A 0.9114 0.9926 0.1875 0.116 Uiso calc R 1 . .
H H3B 0.8007 0.9838 0.1942 0.116 Uiso calc R 1 . .
H H3C 0.8482 1.0867 0.1881 0.116 Uiso calc R 1 . .
C C4 0.9239(4) 1.0718(3) 0.0799(3) 0.0764(18) Uani d . 1 . .
H H4A 0.9261 1.1364 0.0962 0.115 Uiso calc R 1 . .
H H4B 0.9135 1.0756 0.0379 0.115 Uiso calc R 1 . .
H H4C 0.9831 1.0393 0.0875 0.115 Uiso calc R 1 . .
C C5 0.7850(3) 0.8422(3) 0.1217(2) 0.0450(14) Uani d . 1 . .
H H5A 0.7692 0.788 0.0959 0.054 Uiso calc R 1 . .
H H5B 0.7268 0.8783 0.1289 0.054 Uiso calc R 1 . .
C C6 0.7570(4) 0.7822(4) 0.2257(3) 0.0618(16) Uani d . 1 . .
H H6 0.6929 0.7979 0.2221 0.074 Uiso calc R 1 . .
C C7 0.7899(5) 0.7400(4) 0.2763(3) 0.0774(19) Uani d . 1 . .
H H7 0.7488 0.7276 0.3077 0.093 Uiso calc R 1 . .
C C8 0.8836(5) 0.7162(4) 0.2804(3) 0.079(2) Uani d . 1 . .
H H8 0.9065 0.6852 0.3141 0.095 Uiso calc R 1 . .
C C9 0.9438(4) 0.7379(4) 0.2348(3) 0.0605(16) Uani d . 1 . .
H H9 1.0081 0.7231 0.2383 0.073 Uiso calc R 1 . .
N N2 0.9114(3) 0.7807(3) 0.18468(17) 0.0420(10) Uani d . 1 . .
C C11 0.8363(4) 0.8945(3) 0.0252(2) 0.0525(15) Uani d . 1 . .
H H11A 0.8647 0.9492 0.0045 0.063 Uiso calc R 1 . .
H H11B 0.7683 0.8963 0.0176 0.063 Uiso calc R 1 . .
C C12 0.8758(4) 0.8023(3) -0.0001(2) 0.0453(14) Uani d . 1 . .
C C13 0.9960(4) 0.6879(4) -0.0028(3) 0.0680(18) Uani d . 1 . .
H H13 1.0519 0.6632 0.0133 0.082 Uiso calc R 1 . .
C C14 0.9581(6) 0.6432(4) -0.0511(3) 0.082(2) Uani d . 1 . .
H H14 0.9879 0.5895 -0.068 0.099 Uiso calc R 1 . .
C C15 0.8755(6) 0.6789(5) -0.0744(3) 0.093(2) Uani d . 1 . .
H H15 0.8484 0.6493 -0.1074 0.111 Uiso calc R 1 . .
C C16 0.8322(4) 0.7587(4) -0.0490(3) 0.0715(18) Uani d . 1 . .
H H16 0.7754 0.7829 -0.0641 0.086 Uiso calc R 1 . .
C C17 1.1013(4) 0.6178(4) 0.1310(2) 0.0490(14) Uani d . 1 . .
C C18 1.1879(4) 0.5571(3) 0.1351(2) 0.0496(14) Uani d . 1 . .
C C19 1.2587(4) 0.5115(3) 0.1345(2) 0.0485(14) Uani d . 1 . .
C C20 1.1540(4) 0.9516(3) 0.1306(3) 0.0493(15) Uani d . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 . 2.248(4) ?
Cd1 O1 . 2.260(3) ?
Cd1 N3 . 2.267(4) ?
Cd1 O3 . 2.308(3) ?
Cd1 O4 . 2.486(3) ?
Cd1 N1 . 2.513(4) ?
Cd1 C20 . 2.715(5) ?
O5 H5C . 0.85 ?
O5 H5D . 0.85 ?
O1 C17 . 1.273(5) ?
O2 C17 . 1.234(5) ?
O3 C20 . 1.264(6) ?
O4 C20 . 1.226(6) ?
N1 C11 . 1.484(6) ?
N1 C5 . 1.487(5) ?
N1 C1 . 1.540(6) ?
C10 N2 . 1.334(5) ?
C10 C6 . 1.376(6) ?
C10 C5 . 1.507(6) ?
N3 C12 . 1.335(6) ?
N3 C13 . 1.343(6) ?
C1 C3 . 1.513(7) ?
C1 C2 . 1.545(7) ?
C1 C4 . 1.554(7) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C6 C7 . 1.361(7) ?
C6 H6 . 0.93 ?
C7 C8 . 1.360(8) ?
C7 H7 . 0.93 ?
C8 C9 . 1.365(7) ?
C8 H8 . 0.93 ?
C9 N2 . 1.354(6) ?
C9 H9 . 0.93 ?
C11 C12 . 1.496(6) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C16 . 1.397(7) ?
C13 C14 . 1.360(8) ?
C13 H13 . 0.93 ?
C14 C15 . 1.366(8) ?
C14 H14 . 0.93 ?
C15 C16 . 1.377(7) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C17 C18 . 1.478(7) ?
C18 C19 . 1.176(6) ?
C19 C20 6_855 1.480(7) ?
C20 C19 6_865 1.480(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cd1 O1 . . 97.72(14) ?
N2 Cd1 N3 . . 110.74(15) ?
O1 Cd1 N3 . . 94.27(14) ?
N2 Cd1 O3 . . 147.73(14) ?
O1 Cd1 O3 . . 86.93(12) ?
N3 Cd1 O3 . . 100.66(14) ?
N2 Cd1 O4 . . 93.78(14) ?
O1 Cd1 O4 . . 87.46(12) ?
N3 Cd1 O4 . . 154.90(14) ?
O3 Cd1 O4 . . 54.37(13) ?
N2 Cd1 N1 . . 74.17(14) ?
O1 Cd1 N1 . . 160.70(12) ?
N3 Cd1 N1 . . 73.11(14) ?
O3 Cd1 N1 . . 109.40(12) ?
O4 Cd1 N1 . . 110.23(12) ?
N2 Cd1 C20 . . 120.54(18) ?
O1 Cd1 C20 . . 85.40(13) ?
N3 Cd1 C20 . . 128.31(18) ?
O3 Cd1 C20 . . 27.65(14) ?
O4 Cd1 C20 . . 26.80(14) ?
N1 Cd1 C20 . . 113.85(13) ?
H5C O5 H5D . . 109.5 ?
C17 O1 Cd1 . . 125.0(3) ?
C20 O3 Cd1 . . 94.4(3) ?
C20 O4 Cd1 . . 87.1(3) ?
C11 N1 C5 . . 108.1(4) ?
C11 N1 C1 . . 112.0(4) ?
C5 N1 C1 . . 111.6(4) ?
C11 N1 Cd1 . . 105.4(3) ?
C5 N1 Cd1 . . 101.5(2) ?
C1 N1 Cd1 . . 117.4(3) ?
N2 C10 C6 . . 121.1(5) ?
N2 C10 C5 . . 117.2(4) ?
C6 C10 C5 . . 121.6(5) ?
C12 N3 C13 . . 119.0(5) ?
C12 N3 Cd1 . . 118.7(3) ?
C13 N3 Cd1 . . 121.6(4) ?
C3 C1 N1 . . 109.0(4) ?
C3 C1 C2 . . 111.6(5) ?
N1 C1 C2 . . 111.0(4) ?
C3 C1 C4 . . 109.0(5) ?
N1 C1 C4 . . 107.0(4) ?
C2 C1 C4 . . 109.0(4) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C10 . . 116.4(4) ?
N1 C5 H5A . . 108.2 ?
C10 C5 H5A . . 108.2 ?
N1 C5 H5B . . 108.2 ?
C10 C5 H5B . . 108.2 ?
H5A C5 H5B . . 107.3 ?
C7 C6 C10 . . 119.7(6) ?
C7 C6 H6 . . 120.2 ?
C10 C6 H6 . . 120.2 ?
C8 C7 C6 . . 119.2(6) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C7 C8 C9 . . 119.9(6) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
N2 C9 C8 . . 121.0(6) ?
N2 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C10 N2 C9 . . 119.1(4) ?
C10 N2 Cd1 . . 118.4(3) ?
C9 N2 Cd1 . . 122.4(4) ?
N1 C11 C12 . . 114.5(4) ?
N1 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
N1 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
N3 C12 C16 . . 121.0(5) ?
N3 C12 C11 . . 118.7(5) ?
C16 C12 C11 . . 120.1(5) ?
N3 C13 C14 . . 122.8(6) ?
N3 C13 H13 . . 118.6 ?
C14 C13 H13 . . 118.6 ?
C13 C14 C15 . . 118.6(6) ?
C13 C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
C14 C15 C16 . . 120.1(6) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C12 . . 118.4(6) ?
C15 C16 H16 . . 120.8 ?
C12 C16 H16 . . 120.8 ?
O2 C17 O1 . . 126.7(5) ?
O2 C17 C18 . . 120.2(5) ?
O1 C17 C18 . . 113.0(5) ?
C19 C18 C17 . . 175.2(6) ?
C18 C19 C20 . 6_855 176.7(6) ?
O4 C20 O3 . . 123.8(5) ?
O4 C20 C19 . 6_865 120.8(6) ?
O3 C20 C19 . 6_865 115.4(5) ?
O4 C20 Cd1 . . 66.1(3) ?
O3 C20 Cd1 . . 57.9(3) ?
C19 C20 Cd1 6_865 . 171.1(4) ?
_database_code_depnum_ccdc_archive 'CCDC 975387'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_chemical_name_systematic        ?
_chemical_name_common            '[Cd2(bpba)2(adc)2]n'
_chemical_formula_moiety         'C46 H38 Cd2 N6 O8'
_chemical_formula_sum            'C46 H38 Cd2 N6 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1027.62

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.1609(5)
_cell_length_b                   17.9462(6)
_cell_length_c                   18.4789(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4364.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    366
_cell_measurement_theta_min      2.1688
_cell_measurement_theta_max      23.8832
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064

_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_T_max  0.7462

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker kappa Apex2'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27800
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3869
_reflns_number_gt                2833
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0616
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         3869
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+2.4831P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.269828(16) 1.07839(10) 0.573325(11) 0.04304(9) Uani d . 1 . .
N N1 0.2108(2) 1.08108(14) 0.69321(14) 0.0606(7) Uani d . 1 . .
O O2 0.14285(19) 1.15997(13) 0.55399(16) 0.0811(8) Uani d . 1 . .
O O3 0.2228(2) 1.16592(14) 0.45079(19) 0.0984(9) Uani d . 1 . .
O O4 0.44435(17) 1.09227(11) 0.52361(12) 0.0618(6) Uani d . 1 . .
O O5 0.37838(18) 1.17529(12) 0.59671(13) 0.0692(6) Uani d . 1 . .
C C32 0.2324(2) 0.91112(15) 0.53045(16) 0.0478(7) Uani d . 1 . .
C C33 0.3236(3) 0.90581(15) 0.57923(16) 0.0524(8) Uani d . 1 . .
H H2A 0.3238 0.8575 0.6027 0.063 Uiso calc R 1 . .
H H2B 0.3848 0.9096 0.5502 0.063 Uiso calc R 1 . .
N N3 0.32468(17) 0.96429(12) 0.63464(12) 0.0435(6) Uani d . 1 . .
C C34 0.4778(2) 0.91123(16) 0.70148(16) 0.0524(8) Uani d . 1 . .
N N2 0.20465(18) 0.97978(12) 0.50950(13) 0.0476(6) Uani d . 1 . .
C C2 0.4281(2) 0.97676(15) 0.66461(16) 0.0502(8) Uani d . 1 . .
H H2C 0.4243 1.0174 0.6991 0.06 Uiso calc R 1 . .
H H2D 0.4719 0.9928 0.6254 0.06 Uiso calc R 1 . .
C C3 0.4645(3) 0.8975(2) 0.77408(19) 0.0793(11) Uani d . 1 . .
H H3 0.4237 0.929 0.8014 0.095 Uiso calc R 1 . .
C C4 0.5408(3) 0.86469(18) 0.66273(19) 0.0725(10) Uani d . 1 . .
H H4 0.5519 0.8737 0.6138 0.087 Uiso calc R 1 . .
C C6 0.2487(2) 0.95005(17) 0.69093(16) 0.0532(8) Uani d . 1 . .
H H6A 0.275 0.9131 0.7243 0.064 Uiso calc R 1 . .
H H6B 0.1879 0.9298 0.6687 0.064 Uiso calc R 1 . .
C C7 0.2215(2) 1.01952(18) 0.73235(16) 0.0523(8) Uani d . 1 . .
C C8 0.2032(2) 1.0193(2) 0.80618(18) 0.0684(10) Uani d . 1 . .
H H8 0.2116 0.976 0.8331 0.082 Uiso calc R 1 . .
C C9 0.1723(3) 1.0845(3) 0.8390(2) 0.0856(12) Uani d . 1 . .
H H9 0.1587 1.0854 0.8884 0.103 Uiso calc R 1 . .
C C10 0.1617(3) 1.1470(3) 0.7989(2) 0.0944(13) Uani d . 1 . .
H H10 0.1417 1.1915 0.8204 0.113 Uiso calc R 1 . .
C C11 0.1808(3) 1.1439(2) 0.7262(2) 0.0849(12) Uani d . 1 . .
H H11 0.1727 1.1869 0.6987 0.102 Uiso calc R 1 . .
C C12 0.1813(3) 0.84866(17) 0.50526(19) 0.0620(9) Uani d . 1 . .
H H12 0.1991 0.8014 0.5216 0.074 Uiso calc R 1 . .
C C13 0.1044(3) 0.85718(19) 0.4562(2) 0.0666(10) Uani d . 1 . .
H H13 0.0704 0.8156 0.4383 0.08 Uiso calc R 1 . .
C C14 0.0776(3) 0.92725(19) 0.43337(18) 0.0652(9) Uani d . 1 . .
H H14 0.0262 0.934 0.3995 0.078 Uiso calc R 1 . .
C C15 0.1287(3) 0.98701(17) 0.46193(17) 0.0588(8) Uani d . 1 . .
H H15 0.1096 1.0347 0.4476 0.071 Uiso calc R 1 . .
C C16 0.1586(3) 1.18667(17) 0.4932(2) 0.0608(9) Uani d . 1 . .
C C17 0.5901(2) 1.25145(16) 0.52656(17) 0.0527(8) Uani d . 1 . .
C C18 0.4453(2) 1.15286(17) 0.55476(17) 0.0472(7) Uani d . 1 . .
C C19 0.5288(2) 1.20519(16) 0.54016(16) 0.0485(7) Uani d . 1 . .
C C35 0.5112(4) 0.8372(3) 0.8069(3) 0.1117(18) Uani d . 1 . .
H H35 0.5015 0.8282 0.8559 0.134 Uiso calc R 1 . .
C C37 0.5880(4) 0.8044(2) 0.6960(3) 0.1076(16) Uani d . 1 . .
H H37 0.6308 0.7733 0.6697 0.129 Uiso calc R 1 . .
C C36 0.5707(4) 0.7915(3) 0.7675(4) 0.122(2) Uani d . 1 . .
H H36 0.6006 0.7504 0.7896 0.146 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O2 . 2.250(2) ?
Cd1 O5 . 2.292(2) ?
Cd1 N2 . 2.293(2) ?
Cd1 N1 . 2.348(3) ?
Cd1 N3 . 2.449(2) ?
Cd1 O4 . 2.486(2) ?
Cd1 C18 . 2.690(3) ?
N1 C7 . 1.328(4) ?
N1 C11 . 1.341(4) ?
O2 C16 . 1.239(4) ?
O3 C16 . 1.211(4) ?
O4 C18 . 1.230(3) ?
O5 C18 . 1.240(4) ?
C32 N2 . 1.342(3) ?
C32 C12 . 1.388(4) ?
C32 C33 . 1.504(4) ?
C33 N3 . 1.466(3) ?
C33 H2A . 0.97 ?
C33 H2B . 0.97 ?
N3 C6 . 1.465(3) ?
N3 C2 . 1.486(4) ?
C34 C3 . 1.375(4) ?
C34 C4 . 1.378(4) ?
C34 C2 . 1.508(4) ?
N2 C15 . 1.338(4) ?
C2 H2C . 0.97 ?
C2 H2D . 0.97 ?
C3 C35 . 1.384(6) ?
C3 H3 . 0.93 ?
C4 C37 . 1.391(5) ?
C4 H4 . 0.93 ?
C6 C7 . 1.506(4) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C8 . 1.385(4) ?
C8 C9 . 1.378(5) ?
C8 H8 . 0.93 ?
C9 C10 . 1.351(5) ?
C9 H9 . 0.93 ?
C10 C11 . 1.368(5) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
C12 C13 . 1.367(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.372(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.371(4) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 2_476 1.476(4) ?
C17 C19 . 1.184(4) ?
C17 C16 2_576 1.476(4) ?
C18 C19 . 1.471(4) ?
C35 C36 . 1.347(7) ?
C35 H35 . 0.93 ?
C37 C36 . 1.360(6) ?
C37 H37 . 0.93 ?
C36 H36 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cd1 O5 . . 89.96(9) ?
O2 Cd1 N2 . . 98.20(9) ?
O5 Cd1 N2 . . 156.32(9) ?
O2 Cd1 N1 . . 83.73(10) ?
O5 Cd1 N1 . . 90.72(9) ?
N2 Cd1 N1 . . 112.17(9) ?
O2 Cd1 N3 . . 146.75(9) ?
O5 Cd1 N3 . . 111.31(8) ?
N2 Cd1 N3 . . 72.72(8) ?
N1 Cd1 N3 . . 71.23(8) ?
O2 Cd1 O4 . . 124.21(9) ?
O5 Cd1 O4 . . 54.39(8) ?
N2 Cd1 O4 . . 103.47(8) ?
N1 Cd1 O4 . . 130.70(9) ?
N3 Cd1 O4 . . 88.99(7) ?
O2 Cd1 C18 . . 107.10(9) ?
O5 Cd1 C18 . . 27.37(8) ?
N2 Cd1 C18 . . 129.71(9) ?
N1 Cd1 C18 . . 113.20(10) ?
N3 Cd1 C18 . . 102.79(8) ?
O4 Cd1 C18 . . 27.13(8) ?
C7 N1 C11 . . 118.9(3) ?
C7 N1 Cd1 . . 117.51(19) ?
C11 N1 Cd1 . . 122.9(2) ?
C16 O2 Cd1 . . 105.8(2) ?
C18 O4 Cd1 . . 85.70(19) ?
C18 O5 Cd1 . . 94.50(18) ?
N2 C32 C12 . . 120.8(3) ?
N2 C32 C33 . . 116.6(2) ?
C12 C32 C33 . . 122.5(3) ?
N3 C33 C32 . . 112.4(2) ?
N3 C33 H2A . . 109.1 ?
C32 C33 H2A . . 109.1 ?
N3 C33 H2B . . 109.1 ?
C32 C33 H2B . . 109.1 ?
H2A C33 H2B . . 107.9 ?
C6 N3 C33 . . 111.4(2) ?
C6 N3 C2 . . 112.7(2) ?
C33 N3 C2 . . 112.1(2) ?
C6 N3 Cd1 . . 105.85(17) ?
C33 N3 Cd1 . . 105.81(16) ?
C2 N3 Cd1 . . 108.44(15) ?
C3 C34 C4 . . 118.4(3) ?
C3 C34 C2 . . 121.7(3) ?
C4 C34 C2 . . 119.9(3) ?
C15 N2 C32 . . 118.8(3) ?
C15 N2 Cd1 . . 122.87(19) ?
C32 N2 Cd1 . . 117.3(2) ?
N3 C2 C34 . . 116.6(2) ?
N3 C2 H2C . . 108.1 ?
C34 C2 H2C . . 108.1 ?
N3 C2 H2D . . 108.1 ?
C34 C2 H2D . . 108.1 ?
H2C C2 H2D . . 107.3 ?
C34 C3 C35 . . 120.7(4) ?
C34 C3 H3 . . 119.6 ?
C35 C3 H3 . . 119.6 ?
C34 C4 C37 . . 120.7(4) ?
C34 C4 H4 . . 119.7 ?
C37 C4 H4 . . 119.7 ?
N3 C6 C7 . . 112.3(2) ?
N3 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
N3 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
N1 C7 C8 . . 121.3(3) ?
N1 C7 C6 . . 115.9(3) ?
C8 C7 C6 . . 122.7(3) ?
C9 C8 C7 . . 118.8(4) ?
C9 C8 H8 . . 120.6 ?
C7 C8 H8 . . 120.6 ?
C10 C9 C8 . . 119.6(4) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C9 C10 C11 . . 119.1(4) ?
C9 C10 H10 . . 120.5 ?
C11 C10 H10 . . 120.5 ?
N1 C11 C10 . . 122.3(4) ?
N1 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
C13 C12 C32 . . 119.4(3) ?
C13 C12 H12 . . 120.3 ?
C32 C12 H12 . . 120.3 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 118.2(3) ?
C15 C14 H14 . . 120.9 ?
C13 C14 H14 . . 120.9 ?
N2 C15 C14 . . 122.9(3) ?
N2 C15 H15 . . 118.5 ?
C14 C15 H15 . . 118.5 ?
O3 C16 O2 . . 125.7(3) ?
O3 C16 C17 . 2_476 119.9(4) ?
O2 C16 C17 . 2_476 114.4(4) ?
C19 C17 C16 . 2_576 174.7(3) ?
O4 C18 O5 . . 124.9(3) ?
O4 C18 C19 . . 119.1(3) ?
O5 C18 C19 . . 116.0(3) ?
O4 C18 Cd1 . . 67.17(17) ?
O5 C18 Cd1 . . 58.14(15) ?
C19 C18 Cd1 . . 169.2(2) ?
C17 C19 C18 . . 174.5(3) ?
C36 C35 C3 . . 119.8(5) ?
C36 C35 H35 . . 120.1 ?
C3 C35 H35 . . 120.1 ?
C36 C37 C4 . . 119.1(5) ?
C36 C37 H37 . . 120.4 ?
C4 C37 H37 . . 120.4 ?
C35 C36 C37 . . 121.2(5) ?
C35 C36 H36 . . 119.4 ?
C37 C36 H36 . . 119.4 ?


#===END

_database_code_depnum_ccdc_archive 'CCDC 975388'
