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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_3b
_database_code_depnum_ccdc_archive 'CCDC 874343'
#TrackingRef '- KM HVB CIF of 3b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 Cd N6'
_chemical_formula_sum            'C60 H76 Cd N6'
_chemical_formula_weight         993.67

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   10.739
_cell_length_b                   20.900
_cell_length_c                   23.604
_cell_angle_alpha                90.00
_cell_angle_beta                 97.12
_cell_angle_gamma                90.00
_cell_volume                     5257.0
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7132
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49217
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         24.98
_reflns_number_total             9219
_reflns_number_gt                8135
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+10.0130P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9219
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.59607(3) 0.273672(17) 0.767452(15) 0.01735(11) Uani 1 1 d . . .
N4 N 0.8047(3) 0.27487(19) 0.78893(15) 0.0158(8) Uani 1 1 d . . .
N3 N 0.5454(3) 0.20593(18) 0.65145(16) 0.0161(9) Uani 1 1 d . . .
N5 N 0.6466(3) 0.36547(17) 0.73075(16) 0.0141(8) Uani 1 1 d . . .
C37 C 0.8495(4) 0.3276(2) 0.77065(19) 0.0158(10) Uani 1 1 d . . .
H37 H 0.9356 0.3344 0.7772 0.019 Uiso 1 1 calc R . .
N6 N 0.4232(4) 0.46786(18) 0.64871(17) 0.0198(9) Uani 1 1 d . . .
N1 N 0.4761(4) 0.28612(18) 0.84732(17) 0.0215(9) Uani 1 1 d . . .
C11 C 0.3526(4) 0.2289(2) 0.6862(2) 0.0196(10) Uani 1 1 d . . .
C34 C 1.0378(5) 0.2012(2) 0.8991(2) 0.0244(12) Uani 1 1 d . . .
H34 H 1.0852 0.2114 0.9336 0.029 Uiso 1 1 calc R . .
C28 C 0.7428(5) 0.2780(3) 0.6128(2) 0.0230(11) Uani 1 1 d . . .
C1 C 0.5364(4) 0.3643(3) 0.9220(2) 0.0242(12) Uani 1 1 d . . .
C13 C 0.6124(4) 0.1763(2) 0.61045(19) 0.0165(10) Uani 1 1 d . . .
C35 C 0.9598(4) 0.2471(2) 0.8717(2) 0.0188(11) Uani 1 1 d . . .
C17 C 0.7818(4) 0.1817(2) 0.5529(2) 0.0216(11) Uani 1 1 d . . .
H17 H 0.8463 0.2043 0.5392 0.026 Uiso 1 1 calc R . .
C36 C 0.8902(4) 0.2305(2) 0.8196(2) 0.0184(10) Uani 1 1 d . . .
C42 C 0.4677(4) 0.4204(2) 0.6775(2) 0.0188(11) Uani 1 1 d . . .
H42 H 0.4141 0.3876 0.6855 0.023 Uiso 1 1 calc R . .
C16 C 0.7560(5) 0.1205(3) 0.5343(2) 0.0237(12) Uani 1 1 d . . .
H16 H 0.8027 0.1020 0.5079 0.028 Uiso 1 1 calc R . .
C19 C 0.5200(5) 0.4182(3) 0.8790(2) 0.0269(12) Uani 1 1 d . . .
C41 C 0.6001(4) 0.4156(2) 0.69841(19) 0.0172(10) Uani 1 1 d . . .
C10 C 0.2230(5) 0.2325(3) 0.6871(2) 0.0274(12) Uani 1 1 d . . .
H10 H 0.1616 0.2248 0.6564 0.033 Uiso 1 1 calc R . .
C15 C 0.6618(4) 0.0866(2) 0.5544(2) 0.0209(11) Uani 1 1 d . . .
H15 H 0.6464 0.0447 0.5419 0.025 Uiso 1 1 calc R . .
C12 C 0.4257(4) 0.2090(2) 0.6424(2) 0.0175(10) Uani 1 1 d . . .
H12 H 0.3851 0.1982 0.6066 0.021 Uiso 1 1 calc R . .
C18 C 0.7130(4) 0.2105(2) 0.5920(2) 0.0175(11) Uani 1 1 d . . .
C14 C 0.5884(4) 0.1129(2) 0.59289(19) 0.0169(10) Uani 1 1 d . . .
C6 C 0.5135(4) 0.3003(3) 0.9065(2) 0.0228(11) Uani 1 1 d . . .
C20 C 0.4510(6) 0.4758(3) 0.8988(3) 0.0470(17) Uani 1 1 d . . .
H20A H 0.3699 0.4627 0.9077 0.070 Uiso 1 1 calc R . .
H20B H 0.4410 0.5073 0.8690 0.070 Uiso 1 1 calc R . .
H20C H 0.4984 0.4937 0.9322 0.070 Uiso 1 1 calc R . .
C8 C 0.3203(4) 0.2576(2) 0.7725(2) 0.0212(11) Uani 1 1 d . . .
N2 N 0.4109(4) 0.24432(18) 0.73866(17) 0.0177(9) Uani 1 1 d . . .
C7 C 0.3602(5) 0.2772(2) 0.8296(2) 0.0247(11) Uani 1 1 d . . .
H7 H 0.3007 0.2836 0.8546 0.030 Uiso 1 1 calc R . .
C26 C 0.5470(5) 0.0069(2) 0.6387(2) 0.0290(13) Uani 1 1 d . . .
H26A H 0.5695 -0.0183 0.6076 0.043 Uiso 1 1 calc R . .
H26B H 0.4863 -0.0159 0.6576 0.043 Uiso 1 1 calc R . .
H26C H 0.6204 0.0149 0.6654 0.043 Uiso 1 1 calc R . .
C51 C 0.7031(5) 0.1177(2) 0.7511(2) 0.0280(12) Uani 1 1 d . . .
H51A H 0.7223 0.0773 0.7694 0.042 Uiso 1 1 calc R . .
H51B H 0.6512 0.1109 0.7155 0.042 Uiso 1 1 calc R . .
H51C H 0.6594 0.1443 0.7753 0.042 Uiso 1 1 calc R . .
C38 C 0.7731(4) 0.3751(2) 0.74109(19) 0.0162(10) Uani 1 1 d . . .
C25 C 0.4909(5) 0.0705(2) 0.6160(2) 0.0207(11) Uani 1 1 d . . .
C33 C 1.0476(5) 0.1407(2) 0.8770(2) 0.0258(12) Uani 1 1 d . . .
H33 H 1.1005 0.1106 0.8965 0.031 Uiso 1 1 calc R . .
C49 C 0.8248(5) 0.1507(2) 0.7400(2) 0.0195(11) Uani 1 1 d . . .
C27 C 0.3789(5) 0.0574(3) 0.5709(2) 0.0301(13) Uani 1 1 d . . .
H27A H 0.3374 0.0970 0.5598 0.045 Uiso 1 1 calc R . .
H27B H 0.3213 0.0292 0.5864 0.045 Uiso 1 1 calc R . .
H27C H 0.4078 0.0378 0.5381 0.045 Uiso 1 1 calc R . .
C31 C 0.8994(4) 0.1692(2) 0.7960(2) 0.0191(11) Uani 1 1 d . . .
C32 C 0.9786(5) 0.1253(2) 0.8260(2) 0.0223(11) Uani 1 1 d . . .
H32 H 0.9852 0.0843 0.8112 0.027 Uiso 1 1 calc R . .
C22 C 0.5148(6) 0.1801(3) 0.9332(3) 0.0418(16) Uani 1 1 d . . .
C40 C 0.6965(5) 0.4578(2) 0.6890(2) 0.0211(11) Uani 1 1 d . . .
H40 H 0.6885 0.4960 0.6687 0.025 Uiso 1 1 calc R . .
C4 C 0.5781(5) 0.2670(3) 1.0021(2) 0.0348(14) Uani 1 1 d . . .
H4 H 0.5936 0.2348 1.0293 0.042 Uiso 1 1 calc R . .
C52 C 0.9518(5) 0.3122(3) 0.8997(2) 0.0236(12) Uani 1 1 d . . .
C2 C 0.5780(5) 0.3771(3) 0.9791(2) 0.0287(13) Uani 1 1 d . . .
H2 H 0.5923 0.4193 0.9908 0.034 Uiso 1 1 calc R . .
C30 C 0.6718(6) 0.3268(3) 0.5745(2) 0.0389(15) Uani 1 1 d . . .
H30A H 0.6985 0.3247 0.5372 0.058 Uiso 1 1 calc R . .
H30B H 0.6881 0.3688 0.5901 0.058 Uiso 1 1 calc R . .
H30C H 0.5835 0.3179 0.5717 0.058 Uiso 1 1 calc R . .
C39 C 0.8060(5) 0.4314(2) 0.7160(2) 0.0222(11) Uani 1 1 d . . .
H39 H 0.8865 0.4482 0.7170 0.027 Uiso 1 1 calc R . .
C5 C 0.5350(5) 0.2505(3) 0.9462(2) 0.0275(13) Uani 1 1 d . . .
C9 C 0.2024(5) 0.2494(3) 0.7411(2) 0.0306(13) Uani 1 1 d . . .
H9 H 0.1250 0.2545 0.7543 0.037 Uiso 1 1 calc R . .
C29 C 0.8827(5) 0.2923(3) 0.6215(3) 0.0364(15) Uani 1 1 d . . .
H29A H 0.9154 0.2901 0.5855 0.055 Uiso 1 1 calc R . .
H29B H 0.9248 0.2614 0.6473 0.055 Uiso 1 1 calc R . .
H29C H 0.8963 0.3344 0.6374 0.055 Uiso 1 1 calc R . .
C53 C 1.0776(5) 0.3471(3) 0.9021(2) 0.0276(12) Uani 1 1 d . . .
H53A H 1.1418 0.3221 0.9237 0.041 Uiso 1 1 calc R . .
H53B H 1.0716 0.3880 0.9199 0.041 Uiso 1 1 calc R . .
H53C H 1.0983 0.3530 0.8640 0.041 Uiso 1 1 calc R . .
C21 C 0.6486(5) 0.4379(3) 0.8645(2) 0.0336(13) Uani 1 1 d . . .
H21A H 0.6975 0.4547 0.8980 0.050 Uiso 1 1 calc R . .
H21B H 0.6391 0.4702 0.8354 0.050 Uiso 1 1 calc R . .
H21C H 0.6902 0.4014 0.8510 0.050 Uiso 1 1 calc R . .
C50 C 0.8975(5) 0.1094(3) 0.7024(2) 0.0323(13) Uani 1 1 d . . .
H50A H 0.9754 0.1299 0.6975 0.049 Uiso 1 1 calc R . .
H50B H 0.8489 0.1037 0.6658 0.049 Uiso 1 1 calc R . .
H50C H 0.9142 0.0684 0.7201 0.049 Uiso 1 1 calc R . .
C48 C 0.2545(5) 0.4570(2) 0.5712(2) 0.0244(12) Uani 1 1 d . . .
C55 C 0.2471(6) 0.5031(3) 0.7285(3) 0.0341(14) Uani 1 1 d . . .
C58 C 0.3488(5) 0.4380(3) 0.5314(2) 0.0295(13) Uani 1 1 d . . .
C43 C 0.2932(4) 0.4693(2) 0.6294(2) 0.0211(11) Uani 1 1 d . . .
C47 C 0.1275(5) 0.4595(3) 0.5520(2) 0.0316(13) Uani 1 1 d . . .
H47 H 0.1003 0.4505 0.5139 0.038 Uiso 1 1 calc R . .
C44 C 0.2070(5) 0.4878(3) 0.6662(2) 0.0279(12) Uani 1 1 d . . .
C46 C 0.0406(5) 0.4749(3) 0.5879(2) 0.0339(14) Uani 1 1 d . . .
H46 H -0.0446 0.4751 0.5746 0.041 Uiso 1 1 calc R . .
C56 C 0.2143(6) 0.4478(3) 0.7655(3) 0.0410(15) Uani 1 1 d . . .
H56A H 0.1253 0.4406 0.7596 0.062 Uiso 1 1 calc R . .
H56B H 0.2397 0.4579 0.8049 0.062 Uiso 1 1 calc R . .
H56C H 0.2570 0.4099 0.7555 0.062 Uiso 1 1 calc R . .
C60 C 0.3301(6) 0.4741(3) 0.4755(2) 0.0420(16) Uani 1 1 d . . .
H60A H 0.2522 0.4613 0.4540 0.063 Uiso 1 1 calc R . .
H60B H 0.3980 0.4647 0.4539 0.063 Uiso 1 1 calc R . .
H60C H 0.3282 0.5192 0.4829 0.063 Uiso 1 1 calc R . .
C45 C 0.0812(5) 0.4901(3) 0.6438(2) 0.0338(14) Uani 1 1 d . . .
H45 H 0.0224 0.5024 0.6674 0.041 Uiso 1 1 calc R . .
C59 C 0.3463(6) 0.3660(3) 0.5216(3) 0.0477(17) Uani 1 1 d . . .
H59A H 0.2645 0.3534 0.5040 0.072 Uiso 1 1 calc R . .
H59B H 0.3648 0.3443 0.5576 0.072 Uiso 1 1 calc R . .
H59C H 0.4079 0.3547 0.4972 0.072 Uiso 1 1 calc R . .
C3 C 0.5982(5) 0.3289(3) 1.0184(2) 0.0356(15) Uani 1 1 d . . .
H3 H 0.6259 0.3385 1.0564 0.043 Uiso 1 1 calc R . .
C24 C 0.5853(6) 0.1550(3) 0.8871(2) 0.0367(14) Uani 1 1 d . . .
H24A H 0.5886 0.1091 0.8891 0.055 Uiso 1 1 calc R . .
H24B H 0.6690 0.1719 0.8920 0.055 Uiso 1 1 calc R . .
H24C H 0.5434 0.1678 0.8505 0.055 Uiso 1 1 calc R . .
C23 C 0.3832(6) 0.1585(3) 0.9295(3) 0.0552(19) Uani 1 1 d . . .
H23A H 0.3397 0.1698 0.8929 0.083 Uiso 1 1 calc R . .
H23B H 0.3432 0.1787 0.9590 0.083 Uiso 1 1 calc R . .
H23C H 0.3811 0.1129 0.9342 0.083 Uiso 1 1 calc R . .
C57 C 0.1930(7) 0.5658(3) 0.7469(3) 0.0538(18) Uani 1 1 d . . .
H57A H 0.2139 0.5996 0.7222 0.081 Uiso 1 1 calc R . .
H57B H 0.2274 0.5753 0.7855 0.081 Uiso 1 1 calc R . .
H57C H 0.1034 0.5622 0.7447 0.081 Uiso 1 1 calc R . .
C54 C 0.9103(5) 0.3063(3) 0.9591(2) 0.0338(14) Uani 1 1 d . . .
H54A H 0.8302 0.2853 0.9562 0.051 Uiso 1 1 calc R . .
H54B H 0.9035 0.3482 0.9751 0.051 Uiso 1 1 calc R . .
H54C H 0.9710 0.2817 0.9832 0.051 Uiso 1 1 calc R . .
H22 H 0.549(7) 0.151(4) 0.972(3) 0.08(3) Uiso 1 1 d . . .
H52 H 0.893(4) 0.333(2) 0.8782(19) 0.009(12) Uiso 1 1 d . . .
H28 H 0.714(4) 0.281(2) 0.646(2) 0.015(13) Uiso 1 1 d . . .
H19 H 0.469(5) 0.399(2) 0.845(2) 0.028(14) Uiso 1 1 d . . .
H25 H 0.463(4) 0.095(2) 0.6456(19) 0.009(11) Uiso 1 1 d . . .
H55 H 0.336(5) 0.506(2) 0.734(2) 0.018(13) Uiso 1 1 d . . .
H49 H 0.802(4) 0.189(2) 0.7189(18) 0.005(11) Uiso 1 1 d . . .
H58 H 0.424(4) 0.4470(19) 0.5488(17) 0.000(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01177(18) 0.01745(19) 0.0232(2) 0.00261(17) 0.00354(13) -0.00107(15)
N4 0.0125(19) 0.017(2) 0.018(2) 0.0001(18) 0.0011(16) 0.0011(17)
N3 0.014(2) 0.016(2) 0.020(2) 0.0018(16) 0.0050(17) -0.0010(16)
N5 0.014(2) 0.010(2) 0.018(2) -0.0024(16) 0.0037(16) 0.0012(15)
C37 0.011(2) 0.022(3) 0.015(2) -0.005(2) 0.0014(19) -0.0004(19)
N6 0.016(2) 0.017(2) 0.025(2) 0.0018(18) -0.0010(18) 0.0031(17)
N1 0.022(2) 0.018(2) 0.026(2) -0.0055(18) 0.0058(18) 0.0005(17)
C11 0.017(2) 0.018(2) 0.025(3) 0.000(2) 0.005(2) 0.000(2)
C34 0.020(3) 0.031(3) 0.020(3) 0.007(2) -0.004(2) 0.004(2)
C28 0.021(3) 0.028(3) 0.021(3) -0.001(2) 0.006(2) -0.004(2)
C1 0.012(2) 0.032(3) 0.029(3) -0.008(2) 0.007(2) -0.001(2)
C13 0.012(2) 0.025(3) 0.012(2) 0.000(2) -0.0010(19) 0.003(2)
C35 0.019(3) 0.023(3) 0.015(2) 0.000(2) 0.006(2) 0.002(2)
C17 0.015(3) 0.032(3) 0.018(3) -0.002(2) 0.007(2) -0.002(2)
C36 0.014(2) 0.021(3) 0.020(2) -0.002(2) 0.0036(19) 0.002(2)
C42 0.017(3) 0.016(3) 0.024(3) -0.004(2) 0.005(2) -0.002(2)
C16 0.019(3) 0.038(3) 0.016(3) -0.007(2) 0.006(2) -0.001(2)
C19 0.026(3) 0.024(3) 0.030(3) -0.006(2) 0.002(2) 0.000(2)
C41 0.021(3) 0.014(2) 0.016(2) -0.003(2) 0.000(2) 0.004(2)
C10 0.018(3) 0.033(3) 0.031(3) -0.009(3) 0.002(2) 0.007(2)
C15 0.020(3) 0.022(3) 0.020(3) -0.005(2) 0.000(2) -0.001(2)
C12 0.019(3) 0.013(2) 0.021(3) -0.0014(19) 0.000(2) -0.0010(19)
C18 0.014(2) 0.022(3) 0.016(2) 0.003(2) 0.0015(19) 0.0015(19)
C14 0.011(2) 0.024(3) 0.015(2) 0.001(2) -0.0008(19) 0.000(2)
C6 0.015(3) 0.033(3) 0.022(3) -0.005(2) 0.010(2) 0.001(2)
C20 0.050(4) 0.044(4) 0.048(4) -0.004(3) 0.008(3) 0.021(3)
C8 0.017(3) 0.017(3) 0.032(3) -0.001(2) 0.011(2) 0.004(2)
N2 0.0111(19) 0.018(2) 0.025(2) -0.0037(17) 0.0045(17) 0.0000(16)
C7 0.022(3) 0.025(3) 0.029(3) -0.006(2) 0.011(2) 0.000(2)
C26 0.027(3) 0.025(3) 0.037(3) -0.005(2) 0.009(2) -0.004(2)
C51 0.034(3) 0.022(3) 0.026(3) 0.006(2) -0.006(2) -0.003(2)
C38 0.018(3) 0.014(2) 0.016(2) -0.003(2) 0.002(2) -0.004(2)
C25 0.019(3) 0.023(3) 0.021(3) -0.005(2) 0.005(2) 0.000(2)
C33 0.028(3) 0.021(3) 0.027(3) 0.007(2) -0.004(2) 0.004(2)
C49 0.027(3) 0.011(3) 0.019(3) 0.001(2) 0.000(2) 0.006(2)
C27 0.026(3) 0.031(3) 0.033(3) -0.003(3) 0.003(2) -0.009(2)
C31 0.016(2) 0.020(3) 0.023(3) 0.003(2) 0.007(2) -0.001(2)
C32 0.026(3) 0.012(3) 0.028(3) -0.002(2) 0.001(2) 0.003(2)
C22 0.041(4) 0.030(3) 0.061(4) -0.001(3) 0.029(3) -0.002(3)
C40 0.024(3) 0.014(3) 0.024(3) 0.004(2) -0.003(2) -0.005(2)
C4 0.029(3) 0.049(4) 0.029(3) 0.013(3) 0.013(2) 0.006(3)
C52 0.022(3) 0.029(3) 0.018(3) -0.006(2) -0.003(2) 0.011(2)
C2 0.019(3) 0.044(3) 0.024(3) -0.010(3) 0.006(2) -0.004(2)
C30 0.051(4) 0.027(3) 0.036(3) 0.002(3) -0.003(3) -0.002(3)
C39 0.020(3) 0.020(3) 0.025(3) -0.001(2) -0.002(2) -0.006(2)
C5 0.020(3) 0.034(3) 0.032(3) 0.005(2) 0.014(2) 0.006(2)
C9 0.016(3) 0.038(3) 0.040(3) -0.016(3) 0.012(2) 0.001(2)
C29 0.026(3) 0.037(3) 0.048(4) -0.014(3) 0.014(3) -0.012(3)
C53 0.029(3) 0.029(3) 0.023(3) -0.005(2) -0.001(2) 0.003(2)
C21 0.030(3) 0.030(3) 0.042(3) 0.004(3) 0.006(3) 0.004(3)
C50 0.038(3) 0.031(3) 0.027(3) -0.009(2) -0.001(3) 0.011(3)
C48 0.018(3) 0.026(3) 0.028(3) 0.008(2) -0.002(2) 0.004(2)
C55 0.027(3) 0.038(4) 0.038(3) 0.005(3) 0.009(3) 0.005(3)
C58 0.015(3) 0.043(4) 0.028(3) -0.006(3) -0.008(2) 0.000(2)
C43 0.017(3) 0.018(3) 0.028(3) 0.008(2) 0.000(2) 0.001(2)
C47 0.024(3) 0.039(3) 0.031(3) 0.012(3) -0.003(2) -0.001(2)
C44 0.026(3) 0.028(3) 0.029(3) 0.012(2) 0.004(2) 0.003(2)
C46 0.019(3) 0.044(4) 0.038(4) 0.020(3) -0.002(3) 0.007(3)
C56 0.035(4) 0.053(4) 0.035(3) 0.008(3) 0.006(3) 0.009(3)
C60 0.037(4) 0.063(4) 0.026(3) 0.003(3) 0.004(3) 0.001(3)
C45 0.022(3) 0.041(4) 0.040(4) 0.020(3) 0.013(3) 0.006(3)
C59 0.033(4) 0.051(4) 0.056(4) -0.006(3) -0.004(3) 0.012(3)
C3 0.020(3) 0.065(5) 0.023(3) 0.001(3) 0.009(2) 0.001(3)
C24 0.040(4) 0.031(3) 0.040(4) 0.000(3) 0.008(3) 0.000(3)
C23 0.042(4) 0.057(5) 0.069(5) -0.019(4) 0.019(4) -0.018(3)
C57 0.061(5) 0.052(4) 0.052(4) -0.005(3) 0.022(4) 0.008(4)
C54 0.038(3) 0.038(3) 0.026(3) -0.013(3) 0.006(3) 0.003(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.111(4) . ?
Cd1 N5 2.201(4) . ?
Cd1 N4 2.235(4) . ?
Cd1 N1 2.426(4) . ?
N4 C37 1.297(6) . ?
N4 C36 1.436(6) . ?
N3 C12 1.278(6) . ?
N3 C13 1.418(6) . ?
N5 C41 1.355(6) . ?
N5 C38 1.364(6) . ?
C37 C38 1.416(6) . ?
C37 H37 0.9300 . ?
N6 C42 1.263(6) . ?
N6 C43 1.414(6) . ?
N1 C7 1.276(6) . ?
N1 C6 1.435(6) . ?
C11 N2 1.356(6) . ?
C11 C10 1.397(7) . ?
C11 C12 1.436(7) . ?
C34 C33 1.376(7) . ?
C34 C35 1.381(7) . ?
C34 H34 0.9300 . ?
C28 C30 1.506(7) . ?
C28 C18 1.514(7) . ?
C28 C29 1.521(7) . ?
C28 H28 0.89(5) . ?
C1 C2 1.393(7) . ?
C1 C6 1.400(7) . ?
C1 C19 1.513(7) . ?
C13 C14 1.403(7) . ?
C13 C18 1.409(6) . ?
C35 C36 1.401(7) . ?
C35 C52 1.519(7) . ?
C17 C16 1.369(7) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9300 . ?
C36 C31 1.406(7) . ?
C42 C41 1.449(6) . ?
C42 H42 0.9300 . ?
C16 C15 1.369(7) . ?
C16 H16 0.9300 . ?
C19 C20 1.516(7) . ?
C19 C21 1.520(7) . ?
C19 H19 1.01(5) . ?
C41 C40 1.399(7) . ?
C10 C9 1.367(7) . ?
C10 H10 0.9300 . ?
C15 C14 1.389(6) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C14 C25 1.524(7) . ?
C6 C5 1.401(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 N2 1.362(6) . ?
C8 C9 1.396(7) . ?
C8 C7 1.424(7) . ?
C7 H7 0.9300 . ?
C26 C25 1.528(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C51 C49 1.528(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C38 C39 1.383(7) . ?
C25 C27 1.529(7) . ?
C25 H25 0.94(4) . ?
C33 C32 1.372(7) . ?
C33 H33 0.9300 . ?
C49 C31 1.509(7) . ?
C49 C50 1.523(7) . ?
C49 H49 0.96(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9300 . ?
C22 C23 1.477(8) . ?
C22 C24 1.497(8) . ?
C22 C5 1.513(8) . ?
C22 H22 1.12(7) . ?
C40 C39 1.381(7) . ?
C40 H40 0.9300 . ?
C4 C3 1.359(8) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9300 . ?
C52 C54 1.528(7) . ?
C52 C53 1.530(7) . ?
C52 H52 0.87(5) . ?
C2 C3 1.369(8) . ?
C2 H2 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48 C47 1.384(7) . ?
C48 C43 1.408(7) . ?
C48 C58 1.517(7) . ?
C55 C44 1.514(8) . ?
C55 C56 1.518(8) . ?
C55 C57 1.519(8) . ?
C55 H55 0.95(5) . ?
C58 C60 1.513(8) . ?
C58 C59 1.523(8) . ?
C58 H58 0.88(4) . ?
C43 C44 1.399(7) . ?
C47 C46 1.376(8) . ?
C47 H47 0.9300 . ?
C44 C45 1.389(7) . ?
C46 C45 1.373(8) . ?
C46 H46 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C45 H45 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C3 H3 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N5 113.28(14) . . ?
N2 Cd1 N4 162.53(15) . . ?
N5 Cd1 N4 77.89(14) . . ?
N2 Cd1 N1 73.23(14) . . ?
N5 Cd1 N1 113.15(13) . . ?
N4 Cd1 N1 115.89(13) . . ?
C37 N4 C36 118.4(4) . . ?
C37 N4 Cd1 109.7(3) . . ?
C36 N4 Cd1 131.9(3) . . ?
C12 N3 C13 119.5(4) . . ?
C41 N5 C38 106.1(4) . . ?
C41 N5 Cd1 143.5(3) . . ?
C38 N5 Cd1 110.3(3) . . ?
N4 C37 C38 122.9(4) . . ?
N4 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C42 N6 C43 118.9(4) . . ?
C7 N1 C6 119.5(4) . . ?
C7 N1 Cd1 108.7(3) . . ?
C6 N1 Cd1 131.8(3) . . ?
N2 C11 C10 108.8(4) . . ?
N2 C11 C12 119.6(4) . . ?
C10 C11 C12 131.4(5) . . ?
C33 C34 C35 122.1(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C30 C28 C18 111.4(4) . . ?
C30 C28 C29 111.5(5) . . ?
C18 C28 C29 113.1(4) . . ?
C30 C28 H28 106(3) . . ?
C18 C28 H28 106(3) . . ?
C29 C28 H28 108(3) . . ?
C2 C1 C6 117.6(5) . . ?
C2 C1 C19 120.2(5) . . ?
C6 C1 C19 122.2(5) . . ?
C14 C13 C18 120.5(4) . . ?
C14 C13 N3 121.6(4) . . ?
C18 C13 N3 117.6(4) . . ?
C34 C35 C36 117.7(5) . . ?
C34 C35 C52 118.9(4) . . ?
C36 C35 C52 123.4(4) . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 N4 121.4(4) . . ?
C31 C36 N4 117.4(4) . . ?
N6 C42 C41 121.8(4) . . ?
N6 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C1 C19 C20 113.9(5) . . ?
C1 C19 C21 108.6(4) . . ?
C20 C19 C21 110.3(5) . . ?
C1 C19 H19 104(3) . . ?
C20 C19 H19 109(3) . . ?
C21 C19 H19 110(3) . . ?
N5 C41 C40 110.3(4) . . ?
N5 C41 C42 121.5(4) . . ?
C40 C41 C42 128.1(4) . . ?
C9 C10 C11 107.7(5) . . ?
C9 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N3 C12 C11 121.5(4) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 C28 120.7(4) . . ?
C13 C18 C28 120.7(4) . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 C25 118.3(4) . . ?
C13 C14 C25 123.6(4) . . ?
C1 C6 C5 121.6(5) . . ?
C1 C6 N1 118.2(5) . . ?
C5 C6 N1 120.1(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C8 C9 109.3(4) . . ?
N2 C8 C7 117.5(4) . . ?
C9 C8 C7 133.2(5) . . ?
C11 N2 C8 107.5(4) . . ?
C11 N2 Cd1 132.3(3) . . ?
C8 N2 Cd1 117.7(3) . . ?
N1 C7 C8 121.2(4) . . ?
N1 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C38 C39 110.5(4) . . ?
N5 C38 C37 119.2(4) . . ?
C39 C38 C37 130.1(4) . . ?
C14 C25 C26 111.9(4) . . ?
C14 C25 C27 111.7(4) . . ?
C26 C25 C27 109.3(4) . . ?
C14 C25 H25 104(3) . . ?
C26 C25 H25 111(3) . . ?
C27 C25 H25 109(3) . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C31 C49 C50 113.7(4) . . ?
C31 C49 C51 109.8(4) . . ?
C50 C49 C51 110.9(4) . . ?
C31 C49 H49 108(3) . . ?
C50 C49 H49 107(3) . . ?
C51 C49 H49 107(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 C49 120.2(4) . . ?
C36 C31 C49 121.8(4) . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C23 C22 C24 114.6(6) . . ?
C23 C22 C5 114.9(5) . . ?
C24 C22 C5 114.6(5) . . ?
C23 C22 H22 95(4) . . ?
C24 C22 H22 105(4) . . ?
C5 C22 H22 110(4) . . ?
C39 C40 C41 106.3(4) . . ?
C39 C40 H40 126.9 . . ?
C41 C40 H40 126.9 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C35 C52 C54 111.4(5) . . ?
C35 C52 C53 110.2(4) . . ?
C54 C52 C53 111.2(4) . . ?
C35 C52 H52 106(3) . . ?
C54 C52 H52 107(3) . . ?
C53 C52 H52 111(3) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C39 C38 106.8(4) . . ?
C40 C39 H39 126.6 . . ?
C38 C39 H39 126.6 . . ?
C4 C5 C6 117.5(5) . . ?
C4 C5 C22 117.2(5) . . ?
C6 C5 C22 125.4(5) . . ?
C10 C9 C8 106.6(4) . . ?
C10 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48 C43 118.2(5) . . ?
C47 C48 C58 120.8(5) . . ?
C43 C48 C58 120.9(4) . . ?
C44 C55 C56 109.8(5) . . ?
C44 C55 C57 112.8(5) . . ?
C56 C55 C57 111.6(5) . . ?
C44 C55 H55 108(3) . . ?
C56 C55 H55 106(3) . . ?
C57 C55 H55 109(3) . . ?
C60 C58 C48 112.6(5) . . ?
C60 C58 C59 111.3(5) . . ?
C48 C58 C59 110.6(5) . . ?
C60 C58 H58 108(3) . . ?
C48 C58 H58 108(3) . . ?
C59 C58 H58 106(3) . . ?
C44 C43 C48 121.1(5) . . ?
C44 C43 N6 120.6(5) . . ?
C48 C43 N6 118.1(4) . . ?
C46 C47 C48 121.5(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C45 C44 C43 117.4(5) . . ?
C45 C44 C55 120.6(5) . . ?
C43 C44 C55 122.0(5) . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C46 C45 C44 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.093




data_hh
_database_code_depnum_ccdc_archive 'CCDC 885290'
#TrackingRef 'KM-HVB-CdO-5a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H80 Cd N6 O'
_chemical_formula_sum            'C61 H80 Cd N6 O'
_chemical_formula_weight         1025.71

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   19.145
_cell_length_b                   21.378
_cell_length_c                   14.170
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5799.7
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6753
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.96

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54127
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5296
_reflns_number_gt                5024
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+7.9780P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.30495(17) 0.2500 -0.1474(2) 0.0193(8) Uani 1 2 d S . .
C5 C 0.31207(19) 0.2500 0.0164(2) 0.0207(8) Uani 1 2 d S . .
H5 H 0.3601 0.2500 0.0066 0.025 Uiso 1 2 calc SR . .
C9 C 0.20919(19) 0.2500 0.2229(2) 0.0222(8) Uani 1 2 d S . .
C29 C -0.05204(13) 0.21757(13) 0.09361(19) 0.0262(6) Uani 1 1 d . . .
H29 H -0.0875 0.1915 0.1153 0.031 Uiso 1 1 calc R . .
C21 C 0.18540(14) 0.04637(12) 0.02925(18) 0.0231(6) Uani 1 1 d . . .
C26 C 0.12777(14) 0.07133(12) -0.02029(18) 0.0218(5) Uani 1 1 d . . .
C1 C 0.37950(19) 0.2500 -0.3148(3) 0.0246(8) Uani 1 2 d S . .
H1 H 0.4065 0.2500 -0.3693 0.029 Uiso 1 2 calc SR . .
C22 C 0.20750(15) -0.01338(13) 0.0052(2) 0.0288(6) Uani 1 1 d . . .
H22 H 0.2445 -0.0312 0.0381 0.035 Uiso 1 1 calc R . .
C11 C 0.07967(18) 0.2500 0.4176(2) 0.0252(8) Uani 1 2 d S . .
C27 C 0.04202(13) 0.13860(13) 0.03604(18) 0.0226(6) Uani 1 1 d . . .
H27 H 0.0156 0.1029 0.0477 0.027 Uiso 1 1 calc R . .
C2 C 0.35931(13) 0.19428(13) -0.27397(18) 0.0244(6) Uani 1 1 d . . .
H2 H 0.3717 0.1568 -0.3027 0.029 Uiso 1 1 calc R . .
C30 C 0.21950(14) 0.08360(13) 0.1080(2) 0.0259(6) Uani 1 1 d . . .
C15 C 0.29636(14) 0.13092(13) -0.1502(2) 0.0273(6) Uani 1 1 d . . .
C23 C 0.17614(15) -0.04690(14) -0.0661(2) 0.0307(6) Uani 1 1 d . . .
H23 H 0.1918 -0.0869 -0.0807 0.037 Uiso 1 1 calc R . .
C12 C 0.05507(14) 0.19309(14) 0.45332(19) 0.0278(6) Uani 1 1 d . . .
C28 C 0.01209(13) 0.19899(12) 0.05442(17) 0.0211(5) Uani 1 1 d . . .
C6 C 0.28663(18) 0.2500 0.1108(3) 0.0216(8) Uani 1 2 d S . .
C24 C 0.12132(15) -0.02093(13) -0.1159(2) 0.0289(6) Uani 1 1 d . . .
H24 H 0.1006 -0.0437 -0.1643 0.035 Uiso 1 1 calc R . .
C14 C -0.01326(19) 0.2500 0.5681(3) 0.0283(9) Uani 1 2 d S . .
H14 H -0.0425 0.2500 0.6205 0.034 Uiso 1 2 calc SR . .
C31 C 0.29408(15) 0.06352(15) 0.1318(2) 0.0341(7) Uani 1 1 d . . .
H31A H 0.2932 0.0231 0.1613 0.051 Uiso 1 1 calc R . .
H31B H 0.3146 0.0934 0.1741 0.051 Uiso 1 1 calc R . .
H31C H 0.3212 0.0615 0.0749 0.051 Uiso 1 1 calc R . .
C10 C 0.14185(19) 0.2500 0.2694(2) 0.0218(8) Uani 1 2 d S . .
H10 H 0.1009 0.2500 0.2340 0.026 Uiso 1 2 calc SR . .
C7 C 0.3242(2) 0.2500 0.1952(3) 0.0367(11) Uani 1 2 d S . .
H7 H 0.3725 0.2500 0.2021 0.044 Uiso 1 2 calc SR . .
C25 C 0.09640(13) 0.03863(13) -0.09514(18) 0.0237(6) Uani 1 1 d . . .
C33 C 0.03801(14) 0.06649(13) -0.15485(19) 0.0259(6) Uani 1 1 d . . .
C13 C 0.00859(14) 0.19456(14) 0.52897(19) 0.0297(6) Uani 1 1 d . . .
H13 H -0.0080 0.1571 0.5536 0.036 Uiso 1 1 calc R . .
C8 C 0.2751(2) 0.2500 0.2661(3) 0.0388(11) Uani 1 2 d S . .
H8 H 0.2840 0.2500 0.3306 0.047 Uiso 1 2 calc SR . .
C35 C -0.03117(15) 0.03238(15) -0.1381(2) 0.0329(7) Uani 1 1 d . . .
H35A H -0.0263 -0.0108 -0.1558 0.049 Uiso 1 1 calc R . .
H35B H -0.0672 0.0514 -0.1755 0.049 Uiso 1 1 calc R . .
H35C H -0.0434 0.0350 -0.0726 0.049 Uiso 1 1 calc R . .
C34 C 0.05643(16) 0.06606(16) -0.2601(2) 0.0372(7) Uani 1 1 d . . .
H34A H 0.0991 0.0888 -0.2699 0.056 Uiso 1 1 calc R . .
H34B H 0.0195 0.0855 -0.2953 0.056 Uiso 1 1 calc R . .
H34C H 0.0623 0.0237 -0.2811 0.056 Uiso 1 1 calc R . .
C18 C 0.0756(2) 0.13129(17) 0.4098(3) 0.0452(8) Uani 1 1 d . . .
C17 C 0.25470(18) 0.09436(15) -0.2225(2) 0.0435(8) Uani 1 1 d . . .
H17A H 0.2848 0.0821 -0.2734 0.065 Uiso 1 1 calc R . .
H17B H 0.2177 0.1201 -0.2466 0.065 Uiso 1 1 calc R . .
H17C H 0.2353 0.0578 -0.1933 0.065 Uiso 1 1 calc R . .
C16 C 0.35630(17) 0.09160(16) -0.1141(2) 0.0442(8) Uani 1 1 d . . .
H16A H 0.3388 0.0519 -0.0928 0.066 Uiso 1 1 calc R . .
H16B H 0.3787 0.1128 -0.0626 0.066 Uiso 1 1 calc R . .
H16C H 0.3894 0.0851 -0.1640 0.066 Uiso 1 1 calc R . .
C32 C 0.17582(15) 0.08199(15) 0.1983(2) 0.0324(7) Uani 1 1 d . . .
H32A H 0.1303 0.0990 0.1858 0.049 Uiso 1 1 calc R . .
H32B H 0.1984 0.1064 0.2463 0.049 Uiso 1 1 calc R . .
H32C H 0.1713 0.0395 0.2195 0.049 Uiso 1 1 calc R . .
C36 C 0.0637(2) 0.2500 -0.2075(3) 0.0400(11) Uani 1 2 d S . .
H36A H 0.0605 0.2224 -0.2608 0.060 Uiso 0.50 1 calc PR . .
H36B H 0.0511 0.2916 -0.2266 0.060 Uiso 0.50 1 calc PR . .
H36C H 0.0325 0.2360 -0.1589 0.060 Uiso 0.50 1 calc PR . .
C20 C 0.0844(4) 0.0789(2) 0.4807(4) 0.121(3) Uani 1 1 d . . .
H20A H 0.1172 0.0914 0.5283 0.182 Uiso 1 1 calc R . .
H20B H 0.1014 0.0422 0.4491 0.182 Uiso 1 1 calc R . .
H20C H 0.0402 0.0699 0.5095 0.182 Uiso 1 1 calc R . .
C19 C 0.0210(2) 0.1128(2) 0.3367(3) 0.0772(15) Uani 1 1 d . . .
H19A H -0.0235 0.1078 0.3670 0.116 Uiso 1 1 calc R . .
H19B H 0.0344 0.0740 0.3076 0.116 Uiso 1 1 calc R . .
H19C H 0.0178 0.1448 0.2894 0.116 Uiso 1 1 calc R . .
Cd1 Cd 0.157345(13) 0.2500 -0.011053(18) 0.02628(11) Uani 1 2 d S . .
N2 N 0.21665(15) 0.2500 0.1278(2) 0.0183(6) Uani 1 2 d S . .
N1 N 0.27139(15) 0.2500 -0.0563(2) 0.0185(6) Uani 1 2 d S . .
N5 N 0.10431(11) 0.13259(10) 0.00387(14) 0.0211(5) Uani 1 1 d . . .
N4 N 0.04950(15) 0.2500 0.0311(2) 0.0190(6) Uani 1 2 d S . .
N3 N 0.13921(17) 0.2500 0.3586(2) 0.0348(9) Uani 1 2 d S . .
C3 C 0.32065(13) 0.19298(12) -0.19038(18) 0.0219(6) Uani 1 1 d . . .
O1 O 0.13315(17) 0.2500 -0.1726(2) 0.0525(11) Uani 1 2 d S . .
H18 H 0.116(2) 0.1356(17) 0.383(3) 0.051(11) Uiso 1 1 d . . .
H30 H 0.2192(14) 0.1266(14) 0.0882(19) 0.023(7) Uiso 1 1 d . . .
H15 H 0.2681(16) 0.1384(15) -0.099(2) 0.035(8) Uiso 1 1 d . . .
H33 H 0.0315(14) 0.1105(13) -0.1382(19) 0.020(7) Uiso 1 1 d . . .
H37 H 0.152(3) 0.2500 -0.210(4) 0.046(18) Uiso 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C4 0.0076(16) 0.033(2) 0.0175(17) 0.000 -0.0003(13) 0.000
C5 0.0161(17) 0.0263(19) 0.0196(18) 0.000 0.0010(14) 0.000
C9 0.0194(18) 0.029(2) 0.0178(18) 0.000 0.0000(14) 0.000
C29 0.0177(13) 0.0311(14) 0.0298(14) 0.0018(12) 0.0061(11) -0.0042(11)
C21 0.0204(13) 0.0246(14) 0.0243(13) 0.0040(11) 0.0035(11) -0.0024(11)
C26 0.0209(13) 0.0205(13) 0.0240(13) 0.0036(11) 0.0044(11) -0.0025(11)
C1 0.0180(18) 0.037(2) 0.0184(18) 0.000 0.0037(15) 0.000
C22 0.0246(14) 0.0307(15) 0.0312(15) 0.0064(12) -0.0009(12) 0.0032(12)
C11 0.0149(18) 0.047(2) 0.0141(17) 0.000 -0.0005(14) 0.000
C27 0.0200(13) 0.0260(14) 0.0217(13) 0.0039(11) -0.0003(10) -0.0027(11)
C2 0.0204(13) 0.0301(15) 0.0228(14) -0.0074(11) 0.0027(10) 0.0002(11)
C30 0.0243(14) 0.0245(15) 0.0290(15) 0.0025(12) -0.0026(11) 0.0007(11)
C15 0.0261(14) 0.0287(15) 0.0272(14) -0.0053(12) 0.0093(12) -0.0049(12)
C23 0.0310(15) 0.0250(15) 0.0361(16) -0.0026(12) 0.0044(13) 0.0046(12)
C12 0.0242(14) 0.0357(16) 0.0234(14) -0.0012(12) -0.0012(11) 0.0034(12)
C28 0.0187(13) 0.0257(14) 0.0188(12) 0.0004(10) -0.0006(10) -0.0021(11)
C6 0.0152(17) 0.0258(19) 0.0238(19) 0.000 -0.0001(15) 0.000
C24 0.0295(15) 0.0291(15) 0.0281(14) -0.0027(12) 0.0007(12) -0.0043(12)
C14 0.0156(18) 0.051(3) 0.0181(18) 0.000 -0.0017(15) 0.000
C31 0.0268(15) 0.0420(18) 0.0335(16) 0.0003(14) -0.0040(12) -0.0017(13)
C10 0.0180(18) 0.029(2) 0.0188(19) 0.000 -0.0008(14) 0.000
C7 0.0179(19) 0.070(3) 0.022(2) 0.000 -0.0019(16) 0.000
C25 0.0211(13) 0.0259(14) 0.0240(13) 0.0023(11) 0.0029(11) -0.0033(11)
C33 0.0261(14) 0.0261(15) 0.0256(14) 0.0014(12) -0.0012(11) -0.0010(12)
C13 0.0224(14) 0.0407(17) 0.0262(14) 0.0067(12) 0.0009(11) -0.0018(12)
C8 0.022(2) 0.077(3) 0.018(2) 0.000 -0.0012(16) 0.000
C35 0.0284(15) 0.0382(17) 0.0321(15) 0.0033(13) -0.0040(12) -0.0030(13)
C34 0.0358(17) 0.0491(19) 0.0268(15) 0.0038(14) -0.0026(13) -0.0035(15)
C18 0.046(2) 0.042(2) 0.048(2) -0.0052(16) 0.0146(17) 0.0036(16)
C17 0.0440(19) 0.0368(18) 0.050(2) 0.0036(15) -0.0091(16) -0.0172(15)
C16 0.0388(18) 0.046(2) 0.0473(19) 0.0208(16) 0.0004(15) -0.0072(15)
C32 0.0298(15) 0.0394(17) 0.0281(15) -0.0024(13) -0.0025(12) -0.0004(13)
C36 0.027(2) 0.068(3) 0.025(2) 0.000 -0.0059(18) 0.000
C20 0.210(8) 0.064(3) 0.089(4) 0.008(3) 0.045(4) 0.071(4)
C19 0.066(3) 0.080(3) 0.085(3) -0.048(3) 0.027(2) -0.025(2)
Cd1 0.01253(15) 0.0511(2) 0.01520(15) 0.000 0.00051(10) 0.000
N2 0.0159(15) 0.0213(15) 0.0176(15) 0.000 -0.0004(12) 0.000
N1 0.0140(14) 0.0233(16) 0.0183(15) 0.000 0.0032(12) 0.000
N5 0.0199(11) 0.0234(11) 0.0201(11) 0.0016(9) -0.0015(9) -0.0006(9)
N4 0.0169(15) 0.0237(16) 0.0163(14) 0.000 -0.0009(12) 0.000
N3 0.0199(17) 0.065(3) 0.0192(17) 0.000 0.0028(13) 0.000
C3 0.0150(12) 0.0284(14) 0.0224(13) -0.0031(11) -0.0001(10) -0.0029(11)
O1 0.0190(16) 0.120(4) 0.0188(16) 0.000 0.0014(14) 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 C3 1.396(3) . ?
C4 C3 1.396(3) 8_565 ?
C4 N1 1.442(4) . ?
C5 N1 1.291(5) . ?
C5 C6 1.424(5) . ?
C5 H5 0.9300 . ?
C9 N2 1.356(5) . ?
C9 C8 1.402(5) . ?
C9 C10 1.447(5) . ?
C29 C29 1.387(6) 8_565 ?
C29 C28 1.405(4) . ?
C29 H29 0.9300 . ?
C21 C22 1.388(4) . ?
C21 C26 1.412(4) . ?
C21 C30 1.518(4) . ?
C26 C25 1.405(4) . ?
C26 N5 1.426(3) . ?
C1 C2 1.379(3) 8_565 ?
C1 C2 1.379(3) . ?
C1 H1 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C11 C12 1.399(3) . ?
C11 C12 1.399(3) 8_565 ?
C11 N3 1.413(5) . ?
C27 N5 1.283(3) . ?
C27 C28 1.436(4) . ?
C27 H27 0.9300 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9300 . ?
C30 C31 1.529(4) . ?
C30 C32 1.529(4) . ?
C30 H30 0.96(3) . ?
C15 C16 1.512(4) . ?
C15 C17 1.516(4) . ?
C15 C3 1.517(4) . ?
C15 H15 0.92(3) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C12 C13 1.393(4) . ?
C12 C18 1.511(4) . ?
C28 N4 1.346(3) . ?
C6 N2 1.361(5) . ?
C6 C7 1.395(5) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9300 . ?
C14 C13 1.374(4) 8_565 ?
C14 C13 1.374(4) . ?
C14 H14 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 N3 1.266(5) . ?
C10 H10 0.9300 . ?
C7 C8 1.375(6) . ?
C7 H7 0.9300 . ?
C25 C33 1.523(4) . ?
C33 C35 1.531(4) . ?
C33 C34 1.533(4) . ?
C33 H33 0.98(3) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C18 C20 1.513(6) . ?
C18 C19 1.524(6) . ?
C18 H18 0.87(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C36 O1 1.419(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cd1 N4 2.149(3) . ?
Cd1 N2 2.271(3) . ?
Cd1 N1 2.275(3) . ?
Cd1 O1 2.336(3) . ?
N4 C28 1.346(3) 8_565 ?
O1 H37 0.63(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 C3 121.7(3) . 8_565 ?
C3 C4 N1 119.13(16) . . ?
C3 C4 N1 119.13(16) 8_565 . ?
N1 C5 C6 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
N2 C9 C8 109.8(3) . . ?
N2 C9 C10 123.1(3) . . ?
C8 C9 C10 127.1(3) . . ?
C29 C29 C28 106.42(16) 8_565 . ?
C29 C29 H29 126.8 8_565 . ?
C28 C29 H29 126.8 . . ?
C22 C21 C26 117.6(2) . . ?
C22 C21 C30 122.1(2) . . ?
C26 C21 C30 120.2(2) . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 N5 120.2(2) . . ?
C21 C26 N5 118.3(2) . . ?
C2 C1 C2 119.4(3) 8_565 . ?
C2 C1 H1 120.3 8_565 . ?
C2 C1 H1 120.3 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C12 C11 C12 120.8(3) . 8_565 ?
C12 C11 N3 119.03(17) . . ?
C12 C11 N3 119.03(17) 8_565 . ?
N5 C27 C28 121.7(2) . . ?
N5 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C21 C30 C31 114.6(2) . . ?
C21 C30 C32 111.6(2) . . ?
C31 C30 C32 108.6(2) . . ?
C21 C30 H30 106.6(17) . . ?
C31 C30 H30 109.7(17) . . ?
C32 C30 H30 105.3(17) . . ?
C16 C15 C17 110.0(3) . . ?
C16 C15 C3 112.4(2) . . ?
C17 C15 C3 111.0(2) . . ?
C16 C15 H15 106(2) . . ?
C17 C15 H15 108.3(19) . . ?
C3 C15 H15 109(2) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C18 120.0(3) . . ?
C11 C12 C18 121.7(3) . . ?
N4 C28 C29 109.5(2) . . ?
N4 C28 C27 118.1(2) . . ?
C29 C28 C27 132.4(2) . . ?
N2 C6 C7 110.9(3) . . ?
N2 C6 C5 120.2(3) . . ?
C7 C6 C5 129.0(3) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C13 C14 C13 119.2(4) 8_565 . ?
C13 C14 H14 120.4 8_565 . ?
C13 C14 H14 120.4 . . ?
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 . . ?
N3 C10 C9 119.3(3) . . ?
N3 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C8 C7 C6 105.9(3) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 C33 119.5(2) . . ?
C26 C25 C33 122.6(2) . . ?
C25 C33 C35 111.3(2) . . ?
C25 C33 C34 111.7(2) . . ?
C35 C33 C34 110.3(2) . . ?
C25 C33 H33 109.6(16) . . ?
C35 C33 H33 108.1(16) . . ?
C34 C33 H33 105.7(16) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C18 C20 113.9(3) . . ?
C12 C18 C19 109.0(3) . . ?
C20 C18 C19 109.6(4) . . ?
C12 C18 H18 109(2) . . ?
C20 C18 H18 106(2) . . ?
C19 C18 H18 110(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 Cd1 N2 103.87(10) . . ?
N4 Cd1 N1 179.76(10) . . ?
N2 Cd1 N1 76.37(10) . . ?
N4 Cd1 O1 94.68(11) . . ?
N2 Cd1 O1 161.45(11) . . ?
N1 Cd1 O1 85.08(11) . . ?
C9 N2 C6 106.2(3) . . ?
C9 N2 Cd1 144.0(2) . . ?
C6 N2 Cd1 109.8(2) . . ?
C5 N1 C4 116.4(3) . . ?
C5 N1 Cd1 110.7(2) . . ?
C4 N1 Cd1 132.8(2) . . ?
C27 N5 C26 118.0(2) . . ?
C28 N4 C28 108.2(3) 8_565 . ?
C28 N4 Cd1 125.42(15) 8_565 . ?
C28 N4 Cd1 125.41(15) . . ?
C10 N3 C11 128.5(3) . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 C15 122.3(2) . . ?
C2 C3 C15 119.9(2) . . ?
C36 O1 Cd1 121.9(3) . . ?
C36 O1 H37 104(5) . . ?
Cd1 O1 H37 134(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.064


data_kmd40
_database_code_depnum_ccdc_archive 'CCDC 885291'
#TrackingRef 'KM-HVB-CuO-5b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H80 Cu N6 O'
_chemical_formula_sum            'C61 H80 Cu N6 O'
_chemical_formula_weight         976.85

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   18.870
_cell_length_b                   21.946
_cell_length_c                   13.737
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5688.8
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6872
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2100
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9194
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54674
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.40
_reflns_number_total             5392
_reflns_number_gt                4966
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+5.7550P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5392
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C20A C 0.4818(7) 0.0858(6) 0.0919(14) 0.104(7) Uani 0.465(14) 1 d P A 1
H20C H 0.4929 0.0748 0.0260 0.157 Uiso 0.465(14) 1 calc PR A 1
H20B H 0.4639 0.0509 0.1259 0.157 Uiso 0.465(14) 1 calc PR A 1
H20A H 0.5239 0.1003 0.1237 0.157 Uiso 0.465(14) 1 calc PR A 1
C19B C 0.4847(4) 0.1134(4) 0.1679(6) 0.055(3) Uani 0.535(14) 1 d P A 2
H19B H 0.4701 0.0757 0.1969 0.083 Uiso 0.535(14) 1 calc PR A 2
H19A H 0.4894 0.1439 0.2176 0.083 Uiso 0.535(14) 1 calc PR A 2
H19C H 0.5294 0.1079 0.1358 0.083 Uiso 0.535(14) 1 calc PR A 2
C22A C 0.3597(9) 0.1145(9) 0.0363(8) 0.090(6) Uani 0.461(18) 1 d P A 3
H22A H 0.3712 0.1063 -0.0305 0.135 Uiso 0.461(18) 1 calc PR A 3
H22C H 0.3252 0.1466 0.0393 0.135 Uiso 0.461(18) 1 calc PR A 3
H22B H 0.3406 0.0784 0.0657 0.135 Uiso 0.461(18) 1 calc PR A 3
C21B C 0.4152(9) 0.0836(5) 0.0208(7) 0.085(5) Uani 0.539(18) 1 d P A 4
H21A H 0.4598 0.0689 -0.0031 0.128 Uiso 0.539(18) 1 calc PR A 4
H21C H 0.3873 0.0984 -0.0326 0.128 Uiso 0.539(18) 1 calc PR A 4
H21B H 0.3904 0.0510 0.0527 0.128 Uiso 0.539(18) 1 calc PR A 4
H18 H 0.399(2) 0.140(2) 0.137(3) 0.072(14) Uiso 1 1 d . . .
H39O H 0.362(4) 0.2500 0.707(6) 0.11(3) Uiso 1 2 d S . .
Cu1 Cu 0.34254(2) 0.2500 0.51757(3) 0.01927(15) Uani 1 2 d S . .
O1 O 0.37956(17) 0.2500 0.6567(2) 0.0365(8) Uani 1 2 d S . .
N3 N 0.29123(16) 0.2500 0.3891(2) 0.0203(7) Uani 1 2 d S . .
N4 N 0.38896(12) 0.36767(11) 0.49993(16) 0.0253(5) Uani 1 1 d . . .
N5 N 0.43761(16) 0.2500 0.4636(2) 0.0224(7) Uani 1 2 d S . .
N6 N 0.24304(16) 0.2500 0.5724(2) 0.0229(7) Uani 1 2 d S . .
N7 N 0.36674(19) 0.2500 0.1479(3) 0.0398(10) Uani 1 2 d S . .
C5 C 0.1973(2) 0.2500 0.5024(3) 0.0251(9) Uani 1 2 d S . .
H5 H 0.1491 0.2500 0.5166 0.030 Uiso 1 2 calc SR . .
C28 C 0.36873(15) 0.42856(14) 0.5230(2) 0.0273(6) Uani 1 1 d . . .
C29 C 0.44959(15) 0.35942(14) 0.4598(2) 0.0274(6) Uani 1 1 d . . .
H29 H 0.4771 0.3932 0.4439 0.033 Uiso 1 1 calc R . .
C4 C 0.2125(2) 0.2500 0.6698(3) 0.0273(9) Uani 1 2 d S . .
C6 C 0.21986(19) 0.2500 0.4053(3) 0.0228(8) Uani 1 2 d S . .
C9 C 0.2993(2) 0.2500 0.2907(3) 0.0250(9) Uani 1 2 d S . .
C12 C 0.45143(16) 0.19414(18) 0.0488(2) 0.0407(9) Uani 1 1 d . A .
C10 C 0.3672(2) 0.2500 0.2403(3) 0.0283(9) Uani 1 2 d S . .
H10 H 0.4096 0.2500 0.2748 0.034 Uiso 1 2 calc SR . .
C27 C 0.31036(15) 0.45363(14) 0.4721(2) 0.0275(6) Uani 1 1 d . . .
C30 C 0.47600(14) 0.29998(14) 0.4389(2) 0.0249(6) Uani 1 1 d . . .
C8 C 0.2330(2) 0.2500 0.2456(3) 0.0399(12) Uani 1 2 d S . .
H8 H 0.2246 0.2500 0.1789 0.048 Uiso 1 2 calc SR . .
C32 C 0.27445(15) 0.41652(14) 0.3924(2) 0.0293(7) Uani 1 1 d . . .
H32 H 0.2721 0.3742 0.4151 0.035 Uiso 1 1 calc R . .
C3 C 0.19697(16) 0.19450(15) 0.7142(2) 0.0341(7) Uani 1 1 d . . .
C26 C 0.28949(16) 0.51237(15) 0.4956(2) 0.0328(7) Uani 1 1 d . . .
H26 H 0.2516 0.5299 0.4626 0.039 Uiso 1 1 calc R . .
C11 C 0.4265(2) 0.2500 0.0862(3) 0.0356(11) Uani 1 2 d S . .
C23 C 0.40298(15) 0.46117(15) 0.5968(2) 0.0311(7) Uani 1 1 d . . .
C34 C 0.31825(16) 0.41699(16) 0.2988(2) 0.0352(7) Uani 1 1 d . . .
H34A H 0.3215 0.4579 0.2745 0.053 Uiso 1 1 calc R . .
H34B H 0.2958 0.3916 0.2510 0.053 Uiso 1 1 calc R . .
H34C H 0.3650 0.4018 0.3122 0.053 Uiso 1 1 calc R . .
C33 C 0.19900(16) 0.43647(16) 0.3684(2) 0.0367(8) Uani 1 1 d . . .
H33A H 0.1720 0.4396 0.4274 0.055 Uiso 1 1 calc R . .
H33C H 0.1774 0.4070 0.3261 0.055 Uiso 1 1 calc R . .
H33B H 0.2001 0.4754 0.3365 0.055 Uiso 1 1 calc R . .
C7 C 0.1828(2) 0.2500 0.3170(3) 0.0377(11) Uani 1 2 d S . .
H7 H 0.1339 0.2500 0.3087 0.045 Uiso 1 2 calc SR . .
C25 C 0.32391(17) 0.54542(15) 0.5670(2) 0.0372(8) Uani 1 1 d . . .
H25 H 0.3094 0.5849 0.5813 0.045 Uiso 1 1 calc R . .
C13 C 0.49795(17) 0.1958(2) -0.0299(2) 0.0478(10) Uani 1 1 d . . .
H13 H 0.5145 0.1594 -0.0559 0.057 Uiso 1 1 calc R . .
C31 C 0.54032(15) 0.28134(15) 0.3968(2) 0.0323(7) Uani 1 1 d . . .
H31 H 0.5761 0.3066 0.3734 0.039 Uiso 1 1 calc R . .
C24 C 0.37968(16) 0.51983(15) 0.6169(2) 0.0349(7) Uani 1 1 d . . .
H24 H 0.4023 0.5423 0.6651 0.042 Uiso 1 1 calc R . .
C35 C 0.46381(15) 0.43436(15) 0.6558(2) 0.0324(7) Uani 1 1 d . . .
H35 H 0.4702 0.3921 0.6343 0.039 Uiso 1 1 calc R . .
C15 C 0.21779(17) 0.13439(15) 0.6691(2) 0.0367(8) Uani 1 1 d . . .
H15 H 0.2539 0.1425 0.6195 0.044 Uiso 1 1 calc R . .
C36 C 0.53299(17) 0.46738(18) 0.6378(3) 0.0447(9) Uani 1 1 d . . .
H36A H 0.5437 0.4667 0.5695 0.067 Uiso 1 1 calc R . .
H36C H 0.5703 0.4476 0.6733 0.067 Uiso 1 1 calc R . .
H36B H 0.5288 0.5089 0.6593 0.067 Uiso 1 1 calc R . .
C1 C 0.1392(3) 0.2500 0.8424(4) 0.0506(14) Uani 1 2 d S . .
H1 H 0.1118 0.2500 0.8987 0.061 Uiso 1 2 calc SR . .
C18 C 0.4278(2) 0.1343(2) 0.0918(3) 0.0505(10) Uani 1 1 d . . .
C37 C 0.44720(18) 0.4327(2) 0.7648(2) 0.0543(11) Uani 1 1 d . . .
H37A H 0.4408 0.4736 0.7883 0.081 Uiso 1 1 calc R . .
H37B H 0.4858 0.4139 0.7990 0.081 Uiso 1 1 calc R . .
H37C H 0.4046 0.4098 0.7755 0.081 Uiso 1 1 calc R . .
C2 C 0.1593(2) 0.19610(17) 0.8010(3) 0.0492(10) Uani 1 1 d . . .
H2 H 0.1476 0.1597 0.8316 0.059 Uiso 1 1 calc R . .
C17 C 0.24928(19) 0.09089(17) 0.7432(3) 0.0477(9) Uani 1 1 d . . .
H17C H 0.2861 0.1112 0.7788 0.071 Uiso 1 1 calc R . .
H17A H 0.2687 0.0561 0.7103 0.071 Uiso 1 1 calc R . .
H17B H 0.2130 0.0778 0.7875 0.071 Uiso 1 1 calc R . .
C16 C 0.1555(2) 0.10420(18) 0.6198(3) 0.0527(10) Uani 1 1 d . . .
H16C H 0.1176 0.0993 0.6658 0.079 Uiso 1 1 calc R . .
H16B H 0.1695 0.0650 0.5956 0.079 Uiso 1 1 calc R . .
H16A H 0.1396 0.1291 0.5666 0.079 Uiso 1 1 calc R . .
C14 C 0.5201(2) 0.2500 -0.0701(3) 0.0489(15) Uani 1 2 d S . .
H14 H 0.5498 0.2500 -0.1241 0.059 Uiso 1 2 calc SR . .
C38 C 0.4526(3) 0.2500 0.6841(3) 0.0546(16) Uani 1 2 d S . .
H38A H 0.4674 0.2091 0.6984 0.082 Uiso 0.50 1 calc PR . .
H38B H 0.4589 0.2750 0.7407 0.082 Uiso 0.50 1 calc PR . .
H38C H 0.4806 0.2658 0.6315 0.082 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C20A 0.083(9) 0.089(10) 0.142(17) 0.002(10) 0.039(9) 0.003(7)
C19B 0.042(4) 0.081(6) 0.042(5) 0.006(4) 0.005(3) 0.014(4)
C22A 0.077(10) 0.142(14) 0.050(6) -0.016(7) 0.004(6) -0.060(10)
C21B 0.123(13) 0.086(8) 0.046(5) -0.012(5) 0.003(6) -0.036(8)
Cu1 0.0145(2) 0.0290(3) 0.0142(2) 0.000 0.00235(18) 0.000
O1 0.0273(16) 0.065(2) 0.0172(15) 0.000 -0.0024(13) 0.000
N3 0.0164(16) 0.0276(18) 0.0170(16) 0.000 0.0004(13) 0.000
N4 0.0192(12) 0.0378(14) 0.0189(12) 0.0051(10) -0.0008(9) -0.0005(10)
N5 0.0173(16) 0.0365(19) 0.0134(16) 0.000 -0.0008(13) 0.000
N6 0.0178(16) 0.0296(18) 0.0212(17) 0.000 0.0066(13) 0.000
N7 0.0197(18) 0.078(3) 0.0217(19) 0.000 0.0022(15) 0.000
C5 0.0150(19) 0.032(2) 0.029(2) 0.000 0.0033(16) 0.000
C28 0.0231(14) 0.0354(16) 0.0233(14) 0.0064(13) 0.0074(12) -0.0039(12)
C29 0.0232(15) 0.0385(17) 0.0206(14) 0.0058(13) -0.0015(11) -0.0064(13)
C4 0.019(2) 0.043(3) 0.020(2) 0.000 0.0060(16) 0.000
C6 0.0141(18) 0.033(2) 0.022(2) 0.000 0.0020(15) 0.000
C9 0.0179(19) 0.040(2) 0.0171(19) 0.000 0.0003(15) 0.000
C12 0.0207(15) 0.080(3) 0.0211(15) -0.0079(16) -0.0026(12) -0.0025(16)
C10 0.024(2) 0.041(2) 0.020(2) 0.000 -0.0008(17) 0.000
C27 0.0247(14) 0.0359(17) 0.0219(15) 0.0053(12) 0.0071(12) -0.0041(13)
C30 0.0155(13) 0.0405(17) 0.0188(14) 0.0024(13) 0.0004(11) -0.0030(12)
C8 0.027(2) 0.073(4) 0.019(2) 0.000 -0.0037(18) 0.000
C32 0.0244(15) 0.0333(17) 0.0301(16) 0.0067(13) -0.0027(12) -0.0019(13)
C3 0.0333(17) 0.0397(19) 0.0294(16) 0.0075(14) 0.0127(13) 0.0078(14)
C26 0.0271(16) 0.0408(18) 0.0304(16) 0.0079(14) 0.0006(12) 0.0005(13)
C11 0.019(2) 0.077(4) 0.0107(19) 0.000 -0.0029(16) 0.000
C23 0.0255(15) 0.0455(19) 0.0223(15) 0.0034(14) 0.0052(12) -0.0075(14)
C34 0.0312(16) 0.047(2) 0.0276(16) 0.0012(14) -0.0022(13) -0.0010(14)
C33 0.0273(16) 0.049(2) 0.0340(17) 0.0091(15) -0.0053(13) -0.0037(15)
C7 0.018(2) 0.066(3) 0.029(2) 0.000 -0.0040(18) 0.000
C25 0.0371(18) 0.0350(18) 0.0396(19) -0.0013(15) 0.0062(15) 0.0013(14)
C13 0.0228(16) 0.098(3) 0.0222(17) -0.0160(19) -0.0024(13) -0.0004(18)
C31 0.0175(14) 0.0537(19) 0.0258(15) 0.0038(13) 0.0031(12) -0.0045(13)
C24 0.0322(17) 0.045(2) 0.0272(16) -0.0022(14) 0.0061(13) -0.0117(15)
C35 0.0255(15) 0.0460(19) 0.0256(15) 0.0051(14) -0.0020(12) -0.0043(14)
C15 0.0409(18) 0.0363(18) 0.0329(17) 0.0106(14) 0.0187(14) 0.0137(15)
C36 0.0276(17) 0.068(2) 0.0390(19) 0.0114(18) -0.0010(14) -0.0097(17)
C1 0.063(4) 0.055(3) 0.033(3) 0.000 0.031(3) 0.000
C18 0.037(2) 0.079(3) 0.036(2) -0.012(2) 0.0091(16) -0.004(2)
C37 0.0321(18) 0.100(3) 0.0304(18) 0.016(2) 0.0007(15) -0.002(2)
C2 0.060(2) 0.046(2) 0.042(2) 0.0125(17) 0.0290(18) 0.0045(18)
C17 0.043(2) 0.048(2) 0.051(2) 0.0127(18) 0.0041(17) 0.0128(17)
C16 0.061(2) 0.059(2) 0.039(2) -0.0059(18) 0.0020(18) 0.019(2)
C14 0.016(2) 0.116(5) 0.014(2) 0.000 -0.0008(17) 0.000
C38 0.034(3) 0.108(5) 0.022(2) 0.000 -0.006(2) 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C20A C18 1.473(13) . ?
C20A H20C 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20A 0.9600 . ?
C19B C18 1.566(8) . ?
C19B H19B 0.9600 . ?
C19B H19A 0.9600 . ?
C19B H19C 0.9600 . ?
C22A C18 1.558(12) . ?
C22A H22A 0.9600 . ?
C22A H22C 0.9600 . ?
C22A H22B 0.9600 . ?
C21B C18 1.500(10) . ?
C21B H21A 0.9600 . ?
C21B H21C 0.9600 . ?
C21B H21B 0.9600 . ?
Cu1 N5 1.941(3) . ?
Cu1 N3 2.013(3) . ?
Cu1 N6 2.023(3) . ?
Cu1 O1 2.035(3) . ?
O1 C38 1.429(6) . ?
O1 H39O 0.77(8) . ?
N3 C9 1.361(5) . ?
N3 C6 1.365(5) . ?
N4 C29 1.283(4) . ?
N4 C28 1.425(4) . ?
N5 C30 1.358(3) . ?
N5 C30 1.358(3) 8_565 ?
N6 C5 1.292(5) . ?
N6 C4 1.457(5) . ?
N7 C10 1.270(5) . ?
N7 C11 1.410(5) . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C28 C23 1.400(4) . ?
C28 C27 1.416(4) . ?
C29 C30 1.426(4) . ?
C29 H29 0.9300 . ?
C4 C3 1.393(4) 8_565 ?
C4 C3 1.393(4) . ?
C6 C7 1.400(6) . ?
C9 C8 1.396(6) . ?
C9 C10 1.455(5) . ?
C12 C13 1.393(4) . ?
C12 C11 1.410(4) . ?
C12 C18 1.507(6) . ?
C10 H10 0.9300 . ?
C27 C26 1.386(4) . ?
C27 C32 1.523(4) . ?
C30 C31 1.405(4) . ?
C8 C7 1.363(6) . ?
C8 H8 0.9300 . ?
C32 C33 1.526(4) . ?
C32 C34 1.528(4) . ?
C32 H32 0.9800 . ?
C3 C2 1.388(4) . ?
C3 C15 1.509(4) . ?
C26 C25 1.382(5) . ?
C26 H26 0.9300 . ?
C11 C12 1.410(4) 8_565 ?
C23 C24 1.388(5) . ?
C23 C35 1.523(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33B 0.9600 . ?
C7 H7 0.9300 . ?
C25 C24 1.376(5) . ?
C25 H25 0.9300 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C31 C31 1.375(7) 8_565 ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C35 C36 1.513(4) . ?
C35 C37 1.531(4) . ?
C35 H35 0.9800 . ?
C15 C16 1.510(5) . ?
C15 C17 1.517(4) . ?
C15 H15 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36C 0.9600 . ?
C36 H36B 0.9600 . ?
C1 C2 1.367(4) 8_565 ?
C1 C2 1.367(4) . ?
C1 H1 0.9300 . ?
C18 H18 0.84(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C2 H2 0.9300 . ?
C17 H17C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16A 0.9600 . ?
C14 C13 1.375(5) 8_565 ?
C14 H14 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C20A H20C 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C19B H19B 109.5 . . ?
C18 C19B H19A 109.5 . . ?
H19B C19B H19A 109.5 . . ?
C18 C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
C18 C22A H22A 109.5 . . ?
C18 C22A H22C 109.5 . . ?
C18 C22A H22B 109.5 . . ?
C18 C21B H21A 109.5 . . ?
C18 C21B H21C 109.5 . . ?
C18 C21B H21B 109.5 . . ?
N5 Cu1 N3 96.30(12) . . ?
N5 Cu1 N6 179.40(13) . . ?
N3 Cu1 N6 83.10(13) . . ?
N5 Cu1 O1 92.37(13) . . ?
N3 Cu1 O1 171.33(13) . . ?
N6 Cu1 O1 88.23(13) . . ?
C38 O1 Cu1 125.3(3) . . ?
C38 O1 H39O 100(6) . . ?
Cu1 O1 H39O 134(6) . . ?
C9 N3 C6 105.8(3) . . ?
C9 N3 Cu1 144.8(3) . . ?
C6 N3 Cu1 109.4(2) . . ?
C29 N4 C28 117.8(2) . . ?
C30 N5 C30 107.8(3) . 8_565 ?
C30 N5 Cu1 126.06(16) . . ?
C30 N5 Cu1 126.06(16) 8_565 . ?
C5 N6 C4 114.8(3) . . ?
C5 N6 Cu1 110.0(3) . . ?
C4 N6 Cu1 135.2(3) . . ?
C10 N7 C11 126.6(4) . . ?
N6 C5 C6 120.4(4) . . ?
N6 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C23 C28 C27 121.2(3) . . ?
C23 C28 N4 121.1(3) . . ?
C27 C28 N4 117.6(3) . . ?
N4 C29 C30 121.8(3) . . ?
N4 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C3 C4 C3 121.9(4) 8_565 . ?
C3 C4 N6 119.01(19) 8_565 . ?
C3 C4 N6 119.01(19) . . ?
N3 C6 C5 117.1(3) . . ?
N3 C6 C7 110.6(3) . . ?
C5 C6 C7 132.4(4) . . ?
N3 C9 C8 109.8(3) . . ?
N3 C9 C10 124.9(3) . . ?
C8 C9 C10 125.3(4) . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 C18 120.9(4) . . ?
C11 C12 C18 121.1(3) . . ?
N7 C10 C9 118.0(4) . . ?
N7 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C26 C27 C28 117.9(3) . . ?
C26 C27 C32 122.6(3) . . ?
C28 C27 C32 119.5(3) . . ?
N5 C30 C31 109.2(3) . . ?
N5 C30 C29 120.2(2) . . ?
C31 C30 C29 130.6(3) . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
C27 C32 C33 114.7(3) . . ?
C27 C32 C34 111.1(2) . . ?
C33 C32 C34 108.7(2) . . ?
C27 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C15 120.5(3) . . ?
C4 C3 C15 122.0(3) . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C12 C11 C12 120.8(4) . 8_565 ?
C12 C11 N7 119.1(2) . . ?
C12 C11 N7 119.1(2) 8_565 . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C35 119.4(3) . . ?
C28 C23 C35 122.4(3) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C8 C7 C6 106.0(4) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C31 C31 C30 106.92(18) 8_565 . ?
C31 C31 H31 126.5 8_565 . ?
C30 C31 H31 126.5 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C36 C35 C23 112.2(3) . . ?
C36 C35 C37 110.3(3) . . ?
C23 C35 C37 112.0(3) . . ?
C36 C35 H35 107.3 . . ?
C23 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
C3 C15 C16 111.4(3) . . ?
C3 C15 C17 112.2(3) . . ?
C16 C15 C17 109.3(3) . . ?
C3 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C2 C1 C2 119.9(4) 8_565 . ?
C2 C1 H1 120.1 8_565 . ?
C2 C1 H1 120.1 . . ?
C20A C18 C21B 64.8(10) . . ?
C20A C18 C12 115.1(6) . . ?
C21B C18 C12 116.0(5) . . ?
C20A C18 C22A 111.7(11) . . ?
C21B C18 C22A 48.9(6) . . ?
C12 C18 C22A 107.2(6) . . ?
C20A C18 C19B 46.7(7) . . ?
C21B C18 C19B 109.0(8) . . ?
C12 C18 C19B 108.3(4) . . ?
C22A C18 C19B 144.2(8) . . ?
C20A C18 H18 124(3) . . ?
C21B C18 H18 119(3) . . ?
C12 C18 H18 111(3) . . ?
C22A C18 H18 82(3) . . ?
C19B C18 H18 90(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C15 C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C13 C14 C13 119.6(4) 8_565 . ?
C13 C14 H14 120.2 8_565 . ?
C13 C14 H14 120.2 . . ?
O1 C38 H38A 109.5 . . ?
O1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.064