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

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#                                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_C:\Y85\p-1.CIF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Y85
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H78 Cd2 N14 O16'
_chemical_formula_weight         1596.26

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0720(18)
_cell_length_b                   13.140(3)
_cell_length_c                   30.700(6)
_cell_angle_alpha                92.72(3)
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                90.01(3)
_cell_volume                     3655.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8273
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_process_details   XDS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42584
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.12
_reflns_number_total             14836
_reflns_number_gt                13050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14836
_refine_ls_number_parameters     931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2594
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63503(7) 0.57854(4) 0.462894(17) 0.01835(16) Uani 1 1 d . . .
Cd2 Cd 0.86443(7) 0.57848(4) -0.036956(17) 0.01797(16) Uani 1 1 d . . .
O1 O 0.7113(7) 0.6584(5) 0.52646(18) 0.0265(13) Uani 1 1 d . . .
O2 O 0.5551(7) 0.5409(5) 0.5456(2) 0.0291(14) Uani 1 1 d . . .
O3 O 0.6373(9) 0.8094(5) 0.7231(2) 0.0358(17) Uani 1 1 d . . .
O4 O 0.8436(7) 0.5696(5) 0.88832(18) 0.0244(12) Uani 1 1 d . . .
O5 O 0.7028(7) 0.6902(5) 0.91999(19) 0.0257(13) Uani 1 1 d . . .
O6 O 0.6553(7) 0.5699(5) 0.38812(19) 0.0248(13) Uani 1 1 d . . .
O7 O 0.7960(7) 0.6904(5) 0.42009(18) 0.0245(13) Uani 1 1 d . . .
O8 O 0.8650(9) 0.8084(5) 0.2233(2) 0.0368(17) Uani 1 1 d . . .
O9 O 0.7874(7) 0.6581(5) 0.02650(18) 0.0258(13) Uani 1 1 d . . .
O10 O 0.9471(7) 0.5407(5) 0.0459(2) 0.0298(14) Uani 1 1 d . . .
O11 O 0.843(2) 0.1399(10) 0.3401(5) 0.114(5) Uani 1 1 d . . .
O12 O 1.1206(12) 0.5763(8) 0.2652(3) 0.062(3) Uani 1 1 d . . .
O13 O 0.6970(10) 0.0621(7) 0.1696(3) 0.050(2) Uani 1 1 d . . .
O14 O 0.652(2) 0.1375(10) -0.1596(5) 0.112(5) Uani 1 1 d . . .
O15 O 0.3804(12) 0.5759(8) -0.2352(3) 0.061(2) Uani 1 1 d . . .
O16 O 0.8028(10) 0.0609(6) -0.3302(3) 0.0471(19) Uani 1 1 d . . .
N1 N 0.7871(9) 0.4393(5) 0.4707(2) 0.0225(14) Uani 1 1 d . . .
N2 N 1.0613(9) 0.1058(6) 0.4562(3) 0.0292(17) Uani 1 1 d . . .
N3 N 1.1604(9) 0.0297(6) 0.4682(3) 0.0332(18) Uani 1 1 d . . .
N4 N 1.4612(9) -0.2902(5) 0.4556(2) 0.0243(15) Uani 1 1 d . . .
N5 N 0.7122(8) 0.4392(5) -0.0291(2) 0.0221(14) Uani 1 1 d . . .
N6 N 0.4367(9) 0.1060(6) -0.0434(3) 0.0290(17) Uani 1 1 d . . .
N7 N 0.3396(10) 0.0300(6) -0.0317(3) 0.0327(18) Uani 1 1 d . . .
N8 N 0.0387(9) -0.2912(6) -0.0440(2) 0.0262(16) Uani 1 1 d . . .
N9 N 0.7168(16) 0.0385(10) 0.3851(4) 0.067(4) Uani 1 1 d . . .
N10 N 0.9990(12) 0.4767(8) 0.3116(3) 0.047(2) Uani 1 1 d . . .
N11 N 0.8848(14) 0.1027(9) 0.2169(4) 0.060(3) Uani 1 1 d . . .
N12 N 0.7784(16) 0.0387(9) -0.1150(4) 0.063(3) Uani 1 1 d . . .
N13 N 0.5018(13) 0.4756(8) -0.1889(3) 0.048(3) Uani 1 1 d . . .
N14 N 0.6132(13) 0.1018(9) -0.2836(4) 0.059(3) Uani 1 1 d . . .
C1 C 0.6373(9) 0.6176(6) 0.5549(3) 0.0190(16) Uani 1 1 d . . .
C2 C 0.6426(9) 0.6611(6) 0.6007(3) 0.0214(16) Uani 1 1 d . . .
C3 C 0.7344(11) 0.7435(7) 0.6102(3) 0.0280(19) Uani 1 1 d . . .
H3 H 0.7951 0.7688 0.5880 0.034 Uiso 1 1 calc R . .
C4 C 0.7386(12) 0.7896(7) 0.6521(3) 0.031(2) Uani 1 1 d . . .
H4 H 0.8039 0.8447 0.6587 0.037 Uiso 1 1 calc R . .
C5 C 0.6477(11) 0.7545(7) 0.6834(3) 0.0288(19) Uani 1 1 d . . .
C6 C 0.5549(11) 0.6709(7) 0.6751(3) 0.0267(18) Uani 1 1 d . . .
H6 H 0.4932 0.6468 0.6974 0.032 Uiso 1 1 calc R . .
C7 C 0.5546(10) 0.6238(7) 0.6337(3) 0.0262(18) Uani 1 1 d . . .
H7 H 0.4942 0.5657 0.6278 0.031 Uiso 1 1 calc R . .
C8 C 0.6624(11) 0.7609(7) 0.7615(3) 0.0258(18) Uani 1 1 d . . .
C9 C 0.7621(11) 0.6833(7) 0.7647(3) 0.029(2) Uani 1 1 d . . .
H9 H 0.8101 0.6555 0.7394 0.035 Uiso 1 1 calc R . .
C10 C 0.7924(10) 0.6459(7) 0.8053(3) 0.0255(18) Uani 1 1 d . . .
H10 H 0.8636 0.5934 0.8078 0.031 Uiso 1 1 calc R . .
C11 C 0.7194(9) 0.6843(6) 0.8424(3) 0.0210(16) Uani 1 1 d . . .
C12 C 0.6147(10) 0.7606(7) 0.8378(3) 0.0258(18) Uani 1 1 d . . .
H12 H 0.5621 0.7859 0.8627 0.031 Uiso 1 1 calc R . .
C13 C 0.5855(11) 0.8002(7) 0.7978(3) 0.0287(19) Uani 1 1 d . . .
H13 H 0.5149 0.8530 0.7951 0.034 Uiso 1 1 calc R . .
C14 C 0.7559(10) 0.6460(6) 0.8863(3) 0.0214(16) Uani 1 1 d . . .
C15 C 0.7429(10) 0.6465(7) 0.3862(3) 0.0236(18) Uani 1 1 d . . .
C16 C 0.7804(9) 0.6850(7) 0.3424(2) 0.0209(16) Uani 1 1 d . . .
C17 C 0.7071(11) 0.6455(7) 0.3050(3) 0.0250(18) Uani 1 1 d . . .
H17 H 0.6357 0.5932 0.3075 0.030 Uiso 1 1 calc R . .
C18 C 0.7384(11) 0.6825(7) 0.2646(3) 0.0285(19) Uani 1 1 d . . .
H18 H 0.6913 0.6545 0.2391 0.034 Uiso 1 1 calc R . .
C19 C 0.8385(11) 0.7603(7) 0.2619(3) 0.0260(18) Uani 1 1 d . . .
C20 C 0.9167(11) 0.8002(7) 0.2981(3) 0.0271(18) Uani 1 1 d . . .
H20 H 0.9880 0.8525 0.2955 0.033 Uiso 1 1 calc R . .
C21 C 0.8852(10) 0.7598(7) 0.3381(3) 0.0273(19) Uani 1 1 d . . .
H21 H 0.9376 0.7845 0.3633 0.033 Uiso 1 1 calc R . .
C22 C 0.8550(12) 0.7533(7) 0.1838(3) 0.029(2) Uani 1 1 d . . .
C23 C 0.7623(11) 0.7884(7) 0.1523(3) 0.030(2) Uani 1 1 d . . .
H23 H 0.6961 0.8427 0.1592 0.036 Uiso 1 1 calc R . .
C24 C 0.7661(11) 0.7437(7) 0.1103(3) 0.0275(18) Uani 1 1 d . . .
H24 H 0.7053 0.7694 0.0881 0.033 Uiso 1 1 calc R . .
C25 C 0.8598(10) 0.6607(6) 0.1008(3) 0.0218(16) Uani 1 1 d . . .
C26 C 0.9465(11) 0.6238(7) 0.1337(3) 0.0256(18) Uani 1 1 d . . .
H26 H 1.0076 0.5661 0.1277 0.031 Uiso 1 1 calc R . .
C27 C 0.9452(11) 0.6698(7) 0.1752(3) 0.0269(19) Uani 1 1 d . . .
H27 H 1.0056 0.6443 0.1976 0.032 Uiso 1 1 calc R . .
C28 C 0.8673(9) 0.6173(6) 0.0548(3) 0.0187(15) Uani 1 1 d . . .
C29 C 0.8553(9) 0.4258(7) 0.5082(3) 0.0249(18) Uani 1 1 d . . .
H29 H 0.8438 0.4752 0.5315 0.030 Uiso 1 1 calc R . .
C30 C 0.9443(10) 0.3399(7) 0.5142(3) 0.0250(18) Uani 1 1 d . . .
H30 H 0.9935 0.3316 0.5411 0.030 Uiso 1 1 calc R . .
C31 C 0.9592(10) 0.2672(7) 0.4799(3) 0.0247(18) Uani 1 1 d . . .
C32 C 0.8855(11) 0.2822(7) 0.4409(3) 0.030(2) Uani 1 1 d . . .
H32 H 0.8932 0.2338 0.4170 0.035 Uiso 1 1 calc R . .
C33 C 0.8006(10) 0.3691(7) 0.4376(3) 0.0259(18) Uani 1 1 d . . .
H33 H 0.7501 0.3795 0.4110 0.031 Uiso 1 1 calc R . .
C34 C 1.0529(11) 0.1776(7) 0.4863(3) 0.0273(19) Uani 1 1 d . . .
H34 H 1.1073 0.1726 0.5126 0.033 Uiso 1 1 calc R . .
C35 C 1.1822(11) -0.0368(7) 0.4367(3) 0.030(2) Uani 1 1 d . . .
H35 H 1.1353 -0.0296 0.4093 0.036 Uiso 1 1 calc R . .
C36 C 1.2797(11) -0.1236(7) 0.4434(3) 0.0281(19) Uani 1 1 d . . .
C37 C 1.3628(14) -0.1305(8) 0.4807(4) 0.044(3) Uani 1 1 d . . .
H37 H 1.3590 -0.0777 0.5029 0.053 Uiso 1 1 calc R . .
C38 C 1.4515(12) -0.2143(8) 0.4859(3) 0.038(2) Uani 1 1 d . . .
H38 H 1.5077 -0.2182 0.5119 0.045 Uiso 1 1 calc R . .
C39 C 1.3816(11) -0.2875(7) 0.4194(3) 0.031(2) Uani 1 1 d . . .
H39 H 1.3848 -0.3432 0.3985 0.037 Uiso 1 1 calc R . .
C40 C 1.2919(11) -0.2021(7) 0.4118(3) 0.029(2) Uani 1 1 d . . .
H40 H 1.2401 -0.1984 0.3850 0.035 Uiso 1 1 calc R . .
C41 C 0.6975(10) 0.3697(7) -0.0620(3) 0.0258(18) Uani 1 1 d . . .
H41 H 0.7468 0.3804 -0.0887 0.031 Uiso 1 1 calc R . .
C42 C 0.6129(11) 0.2822(7) -0.0588(3) 0.0284(19) Uani 1 1 d . . .
H42 H 0.6045 0.2341 -0.0827 0.034 Uiso 1 1 calc R . .
C43 C 0.5411(10) 0.2667(6) -0.0199(3) 0.0223(17) Uani 1 1 d . . .
C44 C 0.5590(10) 0.3395(7) 0.0143(3) 0.0243(17) Uani 1 1 d . . .
H44 H 0.5127 0.3305 0.0416 0.029 Uiso 1 1 calc R . .
C45 C 0.6449(9) 0.4251(7) 0.0084(3) 0.0236(17) Uani 1 1 d . . .
H45 H 0.6557 0.4748 0.0317 0.028 Uiso 1 1 calc R . .
C46 C 0.4465(11) 0.1782(6) -0.0135(3) 0.0269(18) Uani 1 1 d . . .
H46 H 0.3920 0.1740 0.0127 0.032 Uiso 1 1 calc R . .
C47 C 0.3168(11) -0.0375(7) -0.0630(3) 0.030(2) Uani 1 1 d . . .
H47 H 0.3642 -0.0312 -0.0903 0.036 Uiso 1 1 calc R . .
C48 C 0.2189(11) -0.1234(6) -0.0566(3) 0.0274(19) Uani 1 1 d . . .
C49 C 0.2076(12) -0.2026(7) -0.0880(3) 0.032(2) Uani 1 1 d . . .
H49 H 0.2607 -0.2000 -0.1145 0.038 Uiso 1 1 calc R . .
C50 C 0.1180(12) -0.2864(7) -0.0804(3) 0.030(2) Uani 1 1 d . . .
H50 H 0.1133 -0.3413 -0.1016 0.036 Uiso 1 1 calc R . .
C51 C 0.0474(13) -0.2140(8) -0.0143(3) 0.038(2) Uani 1 1 d . . .
H51 H -0.0104 -0.2171 0.0113 0.045 Uiso 1 1 calc R . .
C52 C 0.1357(14) -0.1301(8) -0.0188(3) 0.043(3) Uani 1 1 d . . .
H52 H 0.1399 -0.0775 0.0035 0.051 Uiso 1 1 calc R . .
C53 C 0.836(2) 0.0613(12) 0.3599(6) 0.075(5) Uani 1 1 d . . .
H53 H 0.9156 0.0144 0.3577 0.090 Uiso 1 1 calc R . .
C54 C 0.716(3) -0.0527(12) 0.4105(6) 0.088(6) Uani 1 1 d . . .
H54A H 0.6209 -0.0877 0.4065 0.132 Uiso 1 1 calc R . .
H54B H 0.7301 -0.0334 0.4414 0.132 Uiso 1 1 calc R . .
H54C H 0.7955 -0.0984 0.4005 0.132 Uiso 1 1 calc R . .
C55 C 0.593(2) 0.1070(13) 0.3918(6) 0.084(6) Uani 1 1 d . . .
H55A H 0.6045 0.1653 0.3733 0.126 Uiso 1 1 calc R . .
H55B H 0.5897 0.1312 0.4225 0.126 Uiso 1 1 calc R . .
H55C H 0.5015 0.0709 0.3841 0.126 Uiso 1 1 calc R . .
C56 C 1.0204(16) 0.5176(10) 0.2731(4) 0.049(3) Uani 1 1 d . . .
H56 H 0.9530 0.4999 0.2502 0.058 Uiso 1 1 calc R . .
C57 C 1.0877(16) 0.5015(12) 0.3485(4) 0.061(4) Uani 1 1 d . . .
H57A H 1.1573 0.5554 0.3415 0.091 Uiso 1 1 calc R . .
H57B H 1.1425 0.4410 0.3566 0.091 Uiso 1 1 calc R . .
H57C H 1.0251 0.5253 0.3728 0.091 Uiso 1 1 calc R . .
C58 C 0.8753(16) 0.4101(9) 0.3174(4) 0.050(3) Uani 1 1 d . . .
H58A H 0.8104 0.4399 0.3400 0.075 Uiso 1 1 calc R . .
H58B H 0.9108 0.3437 0.3261 0.075 Uiso 1 1 calc R . .
H58C H 0.8206 0.4015 0.2899 0.075 Uiso 1 1 calc R . .
C59 C 0.8109(16) 0.0423(9) 0.1893(4) 0.051(3) Uani 1 1 d . . .
H59 H 0.8500 -0.0242 0.1839 0.061 Uiso 1 1 calc R . .
C60 C 1.015(2) 0.0699(14) 0.2393(8) 0.097(7) Uani 1 1 d . . .
H60A H 1.0061 0.0880 0.2706 0.146 Uiso 1 1 calc R . .
H60B H 1.1017 0.1035 0.2277 0.146 Uiso 1 1 calc R . .
H60C H 1.0254 -0.0041 0.2350 0.146 Uiso 1 1 calc R . .
C61 C 0.830(2) 0.2061(15) 0.2273(8) 0.109(8) Uani 1 1 d . . .
H61A H 0.7518 0.2224 0.2067 0.163 Uiso 1 1 calc R . .
H61B H 0.9112 0.2549 0.2250 0.163 Uiso 1 1 calc R . .
H61C H 0.7911 0.2101 0.2570 0.163 Uiso 1 1 calc R . .
C62 C 0.664(2) 0.0625(11) -0.1401(5) 0.070(4) Uani 1 1 d . . .
H62 H 0.5860 0.0146 -0.1425 0.085 Uiso 1 1 calc R . .
C63 C 0.903(2) 0.1080(14) -0.1095(7) 0.089(6) Uani 1 1 d . . .
H63A H 0.9947 0.0703 -0.1144 0.133 Uiso 1 1 calc R . .
H63B H 0.9022 0.1390 -0.0798 0.133 Uiso 1 1 calc R . .
H63C H 0.8948 0.1616 -0.1305 0.133 Uiso 1 1 calc R . .
C64 C 0.786(3) -0.0508(12) -0.0901(6) 0.089(6) Uani 1 1 d . . .
H64A H 0.6893 -0.0834 -0.0896 0.134 Uiso 1 1 calc R . .
H64B H 0.8172 -0.0316 -0.0602 0.134 Uiso 1 1 calc R . .
H64C H 0.8582 -0.0984 -0.1034 0.134 Uiso 1 1 calc R . .
C65 C 0.4799(16) 0.5183(10) -0.2273(4) 0.049(3) Uani 1 1 d . . .
H65 H 0.5480 0.5019 -0.2500 0.059 Uiso 1 1 calc R . .
C66 C 0.6255(17) 0.4064(10) -0.1826(4) 0.055(3) Uani 1 1 d . . .
H66A H 0.6782 0.3950 -0.2102 0.082 Uiso 1 1 calc R . .
H66B H 0.5884 0.3413 -0.1729 0.082 Uiso 1 1 calc R . .
H66C H 0.6929 0.4366 -0.1606 0.082 Uiso 1 1 calc R . .
C67 C 0.4099(17) 0.5027(12) -0.1516(5) 0.060(4) Uani 1 1 d . . .
H67A H 0.3502 0.5624 -0.1579 0.091 Uiso 1 1 calc R . .
H67B H 0.4724 0.5185 -0.1261 0.091 Uiso 1 1 calc R . .
H67C H 0.3450 0.4454 -0.1457 0.091 Uiso 1 1 calc R . .
C68 C 0.6879(16) 0.0420(9) -0.3111(4) 0.052(3) Uani 1 1 d . . .
H68 H 0.6481 -0.0241 -0.3169 0.062 Uiso 1 1 calc R . .
C69 C 0.667(2) 0.2073(14) -0.2736(7) 0.095(7) Uani 1 1 d . . .
H69A H 0.7180 0.2102 -0.2454 0.142 Uiso 1 1 calc R . .
H69B H 0.5824 0.2541 -0.2722 0.142 Uiso 1 1 calc R . .
H69C H 0.7343 0.2271 -0.2965 0.142 Uiso 1 1 calc R . .
C70 C 0.480(2) 0.0690(15) -0.2627(8) 0.096(7) Uani 1 1 d . . .
H70A H 0.3944 0.0962 -0.2776 0.144 Uiso 1 1 calc R . .
H70B H 0.4806 0.0941 -0.2321 0.144 Uiso 1 1 calc R . .
H70C H 0.4760 -0.0056 -0.2641 0.144 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.277(6) . ?
Cd1 O6 2.301(6) . ?
Cd1 N1 2.313(7) . ?
Cd1 O2 2.338(7) 2_666 ?
Cd1 N4 2.355(7) 1_465 ?
Cd1 O7 2.493(6) . ?
Cd2 O9 2.279(6) . ?
Cd2 O4 2.299(6) 1_554 ?
Cd2 N5 2.315(7) . ?
Cd2 O10 2.327(7) 2_765 ?
Cd2 N8 2.348(8) 1_665 ?
Cd2 O5 2.494(6) 1_554 ?
Cd2 C14 2.736(8) 1_554 ?
O1 C1 1.244(10) . ?
O2 C1 1.273(11) . ?
O2 Cd1 2.338(7) 2_666 ?
O3 C8 1.385(10) . ?
O3 C5 1.388(10) . ?
O4 C14 1.284(11) . ?
O4 Cd2 2.299(6) 1_556 ?
O5 C14 1.258(10) . ?
O5 Cd2 2.494(6) 1_556 ?
O6 C15 1.286(12) . ?
O7 C15 1.259(10) . ?
O8 C22 1.388(10) . ?
O8 C19 1.388(10) . ?
O9 C28 1.269(10) . ?
O10 C28 1.260(10) . ?
O10 Cd2 2.327(7) 2_765 ?
O11 C53 1.22(2) . ?
O12 C56 1.224(17) . ?
O13 C59 1.230(15) . ?
O14 C62 1.18(2) . ?
O15 C65 1.210(17) . ?
O16 C68 1.229(16) . ?
N1 C29 1.325(11) . ?
N1 C33 1.345(11) . ?
N2 C34 1.290(12) . ?
N2 N3 1.406(10) . ?
N3 C35 1.287(13) . ?
N4 C39 1.325(12) . ?
N4 C38 1.333(12) . ?
N4 Cd1 2.355(7) 1_645 ?
N5 C45 1.324(11) . ?
N5 C41 1.337(11) . ?
N6 C46 1.292(12) . ?
N6 N7 1.392(11) . ?
N7 C47 1.294(12) . ?
N8 C50 1.334(12) . ?
N8 C51 1.334(12) . ?
N8 Cd2 2.348(8) 1_445 ?
N9 C53 1.37(2) . ?
N9 C55 1.448(19) . ?
N9 C54 1.46(2) . ?
N10 C56 1.338(15) . ?
N10 C57 1.411(17) . ?
N10 C58 1.439(18) . ?
N11 C59 1.316(16) . ?
N11 C60 1.44(2) . ?
N11 C61 1.47(2) . ?
N12 C62 1.33(2) . ?
N12 C64 1.44(2) . ?
N12 C63 1.453(19) . ?
N13 C65 1.344(15) . ?
N13 C67 1.449(17) . ?
N13 C66 1.462(18) . ?
N14 C68 1.316(16) . ?
N14 C70 1.44(2) . ?
N14 C69 1.49(2) . ?
C1 C2 1.494(11) . ?
C2 C3 1.385(13) . ?
C2 C7 1.400(12) . ?
C3 C4 1.394(12) . ?
C4 C5 1.367(14) . ?
C5 C6 1.397(14) . ?
C6 C7 1.387(11) . ?
C8 C9 1.369(13) . ?
C8 C13 1.396(12) . ?
C9 C10 1.388(12) . ?
C10 C11 1.395(11) . ?
C11 C12 1.393(12) . ?
C11 C14 1.498(11) . ?
C12 C13 1.381(12) . ?
C14 Cd2 2.736(8) 1_556 ?
C15 C16 1.499(11) . ?
C16 C21 1.378(13) . ?
C16 C17 1.402(12) . ?
C17 C18 1.385(12) . ?
C18 C19 1.373(14) . ?
C19 C20 1.397(12) . ?
C20 C21 1.393(12) . ?
C22 C23 1.375(13) . ?
C22 C27 1.385(13) . ?
C23 C24 1.390(12) . ?
C24 C25 1.404(13) . ?
C25 C26 1.384(12) . ?
C25 C28 1.497(11) . ?
C26 C27 1.385(11) . ?
C29 C30 1.407(11) . ?
C30 C31 1.394(12) . ?
C31 C32 1.392(12) . ?
C31 C34 1.473(11) . ?
C32 C33 1.385(11) . ?
C35 C36 1.464(11) . ?
C36 C37 1.377(14) . ?
C36 C40 1.387(13) . ?
C37 C38 1.379(13) . ?
C39 C40 1.415(11) . ?
C41 C42 1.389(12) . ?
C42 C43 1.386(13) . ?
C43 C44 1.396(12) . ?
C43 C46 1.465(11) . ?
C44 C45 1.388(12) . ?
C47 C48 1.457(12) . ?
C48 C49 1.388(13) . ?
C48 C52 1.393(14) . ?
C49 C50 1.397(12) . ?
C51 C52 1.375(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 146.0(2) . . ?
O1 Cd1 N1 93.8(2) . . ?
O6 Cd1 N1 92.9(2) . . ?
O1 Cd1 O2 126.7(2) . 2_666 ?
O6 Cd1 O2 87.1(2) . 2_666 ?
N1 Cd1 O2 85.5(3) . 2_666 ?
O1 Cd1 N4 88.5(2) . 1_465 ?
O6 Cd1 N4 87.9(2) . 1_465 ?
N1 Cd1 N4 174.6(3) . 1_465 ?
O2 Cd1 N4 89.2(3) 2_666 1_465 ?
O1 Cd1 O7 90.9(2) . . ?
O6 Cd1 O7 55.1(2) . . ?
N1 Cd1 O7 101.1(2) . . ?
O2 Cd1 O7 141.6(2) 2_666 . ?
N4 Cd1 O7 83.7(2) 1_465 . ?
O9 Cd2 O4 145.9(2) . 1_554 ?
O9 Cd2 N5 93.4(2) . . ?
O4 Cd2 N5 93.1(2) 1_554 . ?
O9 Cd2 O10 127.4(2) . 2_765 ?
O4 Cd2 O10 86.4(2) 1_554 2_765 ?
N5 Cd2 O10 85.4(3) . 2_765 ?
O9 Cd2 N8 88.9(2) . 1_665 ?
O4 Cd2 N8 87.9(2) 1_554 1_665 ?
N5 Cd2 N8 174.3(3) . 1_665 ?
O10 Cd2 N8 89.1(3) 2_765 1_665 ?
O9 Cd2 O5 90.8(2) . 1_554 ?
O4 Cd2 O5 55.1(2) 1_554 1_554 ?
N5 Cd2 O5 101.1(2) . 1_554 ?
O10 Cd2 O5 141.1(2) 2_765 1_554 ?
N8 Cd2 O5 84.0(2) 1_665 1_554 ?
O9 Cd2 C14 118.1(2) . 1_554 ?
O4 Cd2 C14 27.9(2) 1_554 1_554 ?
N5 Cd2 C14 99.6(2) . 1_554 ?
O10 Cd2 C14 113.9(2) 2_765 1_554 ?
N8 Cd2 C14 83.9(2) 1_665 1_554 ?
O5 Cd2 C14 27.3(2) 1_554 1_554 ?
C1 O1 Cd1 103.9(6) . . ?
C1 O2 Cd1 167.4(5) . 2_666 ?
C8 O3 C5 119.6(7) . . ?
C14 O4 Cd2 95.4(5) . 1_556 ?
C14 O5 Cd2 87.1(5) . 1_556 ?
C15 O6 Cd1 95.5(5) . . ?
C15 O7 Cd1 87.4(6) . . ?
C22 O8 C19 119.7(7) . . ?
C28 O9 Cd2 102.6(5) . . ?
C28 O10 Cd2 167.2(6) . 2_765 ?
C29 N1 C33 119.9(7) . . ?
C29 N1 Cd1 120.4(6) . . ?
C33 N1 Cd1 119.7(5) . . ?
C34 N2 N3 110.9(8) . . ?
C35 N3 N2 111.7(8) . . ?
C39 N4 C38 119.9(8) . . ?
C39 N4 Cd1 119.4(6) . 1_645 ?
C38 N4 Cd1 120.4(6) . 1_645 ?
C45 N5 C41 119.5(8) . . ?
C45 N5 Cd2 120.8(6) . . ?
C41 N5 Cd2 119.6(6) . . ?
C46 N6 N7 111.7(8) . . ?
C47 N7 N6 112.5(8) . . ?
C50 N8 C51 118.4(8) . . ?
C50 N8 Cd2 120.4(6) . 1_445 ?
C51 N8 Cd2 120.7(6) . 1_445 ?
C53 N9 C55 122.8(15) . . ?
C53 N9 C54 120.9(14) . . ?
C55 N9 C54 116.0(16) . . ?
C56 N10 C57 122.5(14) . . ?
C56 N10 C58 119.7(12) . . ?
C57 N10 C58 117.6(11) . . ?
C59 N11 C60 122.5(13) . . ?
C59 N11 C61 119.5(13) . . ?
C60 N11 C61 117.9(14) . . ?
C62 N12 C64 124.5(14) . . ?
C62 N12 C63 120.3(15) . . ?
C64 N12 C63 115.1(15) . . ?
C65 N13 C67 120.8(13) . . ?
C65 N13 C66 121.0(12) . . ?
C67 N13 C66 118.1(10) . . ?
C68 N14 C70 122.5(13) . . ?
C68 N14 C69 119.1(13) . . ?
C70 N14 C69 118.4(13) . . ?
O1 C1 O2 121.6(8) . . ?
O1 C1 C2 119.1(8) . . ?
O2 C1 C2 119.3(7) . . ?
C3 C2 C7 119.2(8) . . ?
C3 C2 C1 118.5(7) . . ?
C7 C2 C1 122.3(8) . . ?
C2 C3 C4 120.7(8) . . ?
C5 C4 C3 119.3(9) . . ?
C4 C5 O3 118.9(9) . . ?
C4 C5 C6 121.6(8) . . ?
O3 C5 C6 119.3(8) . . ?
C7 C6 C5 118.7(8) . . ?
C6 C7 C2 120.5(9) . . ?
C9 C8 O3 122.8(8) . . ?
C9 C8 C13 121.6(8) . . ?
O3 C8 C13 115.5(8) . . ?
C8 C9 C10 119.3(8) . . ?
C9 C10 C11 120.7(8) . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 C14 120.9(8) . . ?
C10 C11 C14 120.5(8) . . ?
C13 C12 C11 121.5(8) . . ?
C12 C13 C8 118.3(8) . . ?
O5 C14 O4 122.1(7) . . ?
O5 C14 C11 119.6(8) . . ?
O4 C14 C11 118.3(7) . . ?
O5 C14 Cd2 65.6(4) . 1_556 ?
O4 C14 Cd2 56.8(4) . 1_556 ?
C11 C14 Cd2 171.7(6) . 1_556 ?
O7 C15 O6 121.7(8) . . ?
O7 C15 C16 119.6(9) . . ?
O6 C15 C16 118.7(7) . . ?
C21 C16 C17 119.1(8) . . ?
C21 C16 C15 121.0(8) . . ?
C17 C16 C15 119.9(8) . . ?
C18 C17 C16 120.2(9) . . ?
C19 C18 C17 119.1(8) . . ?
C18 C19 O8 122.6(8) . . ?
C18 C19 C20 122.5(8) . . ?
O8 C19 C20 114.9(9) . . ?
C21 C20 C19 117.0(9) . . ?
C16 C21 C20 122.0(8) . . ?
C23 C22 C27 121.1(8) . . ?
C23 C22 O8 118.4(9) . . ?
C27 C22 O8 120.4(8) . . ?
C22 C23 C24 119.6(8) . . ?
C23 C24 C25 120.0(8) . . ?
C26 C25 C24 119.1(8) . . ?
C26 C25 C28 121.9(8) . . ?
C24 C25 C28 119.0(8) . . ?
C25 C26 C27 120.9(9) . . ?
C22 C27 C26 119.3(8) . . ?
O10 C28 O9 122.6(7) . . ?
O10 C28 C25 119.8(7) . . ?
O9 C28 C25 117.6(7) . . ?
N1 C29 C30 121.4(8) . . ?
C31 C30 C29 118.9(8) . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 C34 122.5(8) . . ?
C30 C31 C34 118.7(8) . . ?
C33 C32 C31 118.7(8) . . ?
N1 C33 C32 122.3(8) . . ?
N2 C34 C31 120.1(8) . . ?
N3 C35 C36 119.7(9) . . ?
C37 C36 C40 117.5(8) . . ?
C37 C36 C35 121.8(9) . . ?
C40 C36 C35 120.7(8) . . ?
C36 C37 C38 119.9(9) . . ?
N4 C38 C37 122.3(9) . . ?
N4 C39 C40 120.2(8) . . ?
C36 C40 C39 120.1(8) . . ?
N5 C41 C42 122.5(8) . . ?
C43 C42 C41 118.7(8) . . ?
C42 C43 C44 118.1(8) . . ?
C42 C43 C46 122.8(8) . . ?
C44 C43 C46 119.1(8) . . ?
C45 C44 C43 119.7(8) . . ?
N5 C45 C44 121.5(8) . . ?
N6 C46 C43 120.4(9) . . ?
N7 C47 C48 120.3(9) . . ?
C49 C48 C52 117.7(8) . . ?
C49 C48 C47 120.7(9) . . ?
C52 C48 C47 121.6(9) . . ?
C48 C49 C50 119.8(9) . . ?
N8 C50 C49 121.6(8) . . ?
N8 C51 C52 123.5(9) . . ?
C51 C52 C48 118.9(9) . . ?
O11 C53 N9 122.4(17) . . ?
O12 C56 N10 124.7(14) . . ?
O13 C59 N11 127.3(12) . . ?
O14 C62 N12 126.2(18) . . ?
O15 C65 N13 125.1(14) . . ?
O16 C68 N14 128.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 1008713'
#######################################################################
#
#                 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_y86

_vrf_CHEMW03_y86                 
; 
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The unit cell contains 8 solvate DMF molecules which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Chemical formula, formula weight 
and Dx were calculated taking the solvate molecules into account.
;
_vrf_DENSD01_y86                 
;
PROBLEM: Calculated and Reported Dx Differ
RESPONSE: see Alert CHEMW03
;
_vrf_PLAT046_y86                 
;
RESPONSE: see Alert CHEMW03
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cd N2 O5, C3 H7 N O'
_chemical_formula_sum            'C27 H25 Cd N3 O6'
_chemical_formula_weight         599.90

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   15.5064(10)
_cell_length_b                   11.7116(8)
_cell_length_c                   29.7359(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6011(12)
_cell_angle_gamma                90.00
_cell_volume                     5248.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2333
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   SADABS

_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  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6967
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         29.00
_reflns_number_total             6967
_reflns_number_gt                4987
_reflns_threshold_expression     I>2σ(I)

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

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6967
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.622284(12) 0.152988(16) -0.210770(6) 0.01238(5) Uani 1 1 d . . .
O1 O 0.77654(12) 0.17775(16) -0.17815(6) 0.0220(4) Uani 1 1 d . . .
O2 O 0.69114(11) 0.13732(16) -0.13023(6) 0.0207(4) Uani 1 1 d . . .
O3 O 0.47858(11) 0.13695(16) -0.20331(6) 0.0203(4) Uani 1 1 d . . .
O4 O 0.42788(12) 0.32559(19) -0.00954(6) 0.0294(5) Uani 1 1 d . . .
O5 O 0.66426(11) 0.17582(15) -0.28040(6) 0.0183(4) Uani 1 1 d . . .
N1 N 0.60867(13) 0.3516(2) -0.20923(7) 0.0177(4) Uani 1 1 d . . .
N2 N 0.61792(15) -0.04414(18) -0.21004(8) 0.0166(4) Uani 1 1 d . . .
C1 C 0.76592(16) 0.1589(2) -0.13801(8) 0.0170(5) Uani 1 1 d . . .
C2 C 0.84554(16) 0.1630(2) -0.09831(8) 0.0164(5) Uani 1 1 d . . .
C3 C 0.92292(18) 0.2177(2) -0.10303(9) 0.0230(6) Uani 1 1 d . . .
H3A H 0.9251 0.2508 -0.1319 0.028 Uiso 1 1 calc R . .
C4 C 0.99672(18) 0.2246(3) -0.06621(9) 0.0238(6) Uani 1 1 d . . .
H4A H 1.0482 0.2648 -0.0693 0.029 Uiso 1 1 calc R . .
C5 C 0.84494(19) 0.1118(2) -0.05624(9) 0.0231(6) Uani 1 1 d . . .
H5A H 0.7929 0.0742 -0.0523 0.028 Uiso 1 1 calc R . .
C6 C 0.40979(16) 0.1704(2) -0.19136(8) 0.0142(5) Uani 1 1 d . . .
C7 C 0.41629(16) 0.2076(2) -0.14274(8) 0.0146(5) Uani 1 1 d . . .
C8 C 0.34647(17) 0.2678(2) -0.13160(9) 0.0212(6) Uani 1 1 d . . .
H8A H 0.2939 0.2812 -0.1549 0.025 Uiso 1 1 calc R . .
C9 C 0.35220(18) 0.3083(3) -0.08742(9) 0.0241(6) Uani 1 1 d . . .
H9A H 0.3048 0.3506 -0.0804 0.029 Uiso 1 1 calc R . .
C10 C 0.42863(17) 0.2861(2) -0.05322(9) 0.0208(6) Uani 1 1 d . . .
C11 C 0.49877(18) 0.2255(2) -0.06336(9) 0.0220(6) Uani 1 1 d . . .
H11A H 0.5507 0.2109 -0.0398 0.026 Uiso 1 1 calc R . .
C12 C 0.49248(17) 0.1865(2) -0.10820(9) 0.0191(6) Uani 1 1 d . . .
H12A H 0.5404 0.1453 -0.1153 0.023 Uiso 1 1 calc R . .
C13 C 0.50590(17) 0.3277(2) 0.02503(9) 0.0225(6) Uani 1 1 d . . .
C14 C 0.5802(2) 0.3848(3) 0.01976(9) 0.0257(6) Uani 1 1 d . . .
H14A H 0.5804 0.4217 -0.0086 0.031 Uiso 1 1 calc R . .
C15 C 0.65754(18) 0.4107(2) -0.23278(10) 0.0219(6) Uani 1 1 d . . .
H15A H 0.6924 0.3696 -0.2496 0.026 Uiso 1 1 calc R . .
C16 C 0.65966(17) 0.5283(2) -0.23374(10) 0.0200(6) Uani 1 1 d . . .
H16A H 0.6945 0.5667 -0.2514 0.024 Uiso 1 1 calc R . .
C17 C 0.60993(18) 0.5910(2) -0.20845(10) 0.0183(6) Uani 1 1 d . . .
C18 C 0.56021(19) 0.5288(2) -0.18390(10) 0.0225(6) Uani 1 1 d . . .
H18A H 0.5256 0.5672 -0.1661 0.027 Uiso 1 1 calc R . .
C19 C 0.56108(19) 0.4108(2) -0.18530(10) 0.0233(6) Uani 1 1 d . . .
H19A H 0.5261 0.3699 -0.1684 0.028 Uiso 1 1 calc R . .
C20 C 0.62203(18) -0.1057(2) -0.24760(10) 0.0181(6) Uani 1 1 d . . .
H20A H 0.6264 -0.0665 -0.2749 0.022 Uiso 1 1 calc R . .
C21 C 0.62013(17) -0.2236(2) -0.24818(10) 0.0173(6) Uani 1 1 d . . .
H21A H 0.6245 -0.2641 -0.2752 0.021 Uiso 1 1 calc R . .
C22 C 0.61184(18) -0.2822(2) -0.20898(10) 0.0165(6) Uani 1 1 d . . .
C23 C 0.60576(18) -0.2186(2) -0.17008(10) 0.0198(6) Uani 1 1 d . . .
H23A H 0.5988 -0.2558 -0.1428 0.024 Uiso 1 1 calc R . .
C24 C 0.61005(18) -0.1008(2) -0.17191(10) 0.0184(6) Uani 1 1 d . . .
H24A H 0.6073 -0.0582 -0.1451 0.022 Uiso 1 1 calc R . .


_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 O3 2.2984(17) . ?
Cd1 N2 2.310(2) . ?
Cd1 O5 2.3272(17) . ?
Cd1 N1 2.337(2) . ?
Cd1 O1 2.3781(18) . ?
Cd1 O2 2.3888(17) . ?
Cd1 C1 2.717(2) . ?
O1 C1 1.262(3) . ?
O2 C1 1.260(3) . ?
O3 C6 1.263(3) . ?
O4 C10 1.382(3) . ?
O4 C13 1.391(3) . ?
O5 C6 1.255(3) 2_654 ?
N1 C19 1.334(3) . ?
N1 C15 1.339(3) . ?
N2 C20 1.343(3) . ?
N2 C24 1.344(3) . ?
C1 C2 1.495(3) . ?
C2 C5 1.389(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9500 . ?
C4 C13 1.379(4) 7_655 ?
C4 H4A 0.9500 . ?
C5 C14 1.391(4) 7_655 ?
C5 H5A 0.9500 . ?
C6 O5 1.255(3) 2_654 ?
C6 C7 1.491(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.393(3) . ?
C8 C9 1.380(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(4) . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(4) . ?
C13 C4 1.379(4) 7_655 ?
C14 C5 1.391(4) 7_655 ?
C14 H14A 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C22 1.485(3) 1_565 ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(4) . ?
C22 C17 1.485(3) 1_545 ?
C23 C24 1.383(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N2 83.47(7) . . ?
O3 Cd1 O5 125.14(6) . . ?
N2 Cd1 O5 97.94(7) . . ?
O3 Cd1 N1 89.16(7) . . ?
N2 Cd1 N1 172.57(7) . . ?
O5 Cd1 N1 87.05(7) . . ?
O3 Cd1 O1 151.12(6) . . ?
N2 Cd1 O1 98.45(7) . . ?
O5 Cd1 O1 83.34(6) . . ?
N1 Cd1 O1 87.56(7) . . ?
O3 Cd1 O2 96.42(6) . . ?
N2 Cd1 O2 85.47(8) . . ?
O5 Cd1 O2 138.43(6) . . ?
N1 Cd1 O2 94.47(7) . . ?
O1 Cd1 O2 55.31(6) . . ?
O3 Cd1 C1 123.86(7) . . ?
N2 Cd1 C1 92.19(8) . . ?
O5 Cd1 C1 110.93(7) . . ?
N1 Cd1 C1 91.15(8) . . ?
O1 Cd1 C1 27.68(6) . . ?
O2 Cd1 C1 27.63(7) . . ?
C1 O1 Cd1 91.26(14) . . ?
C1 O2 Cd1 90.82(14) . . ?
C6 O3 Cd1 154.65(16) . . ?
C10 O4 C13 120.2(2) . . ?
C6 O5 Cd1 100.73(15) 2_654 . ?
C19 N1 C15 117.6(2) . . ?
C19 N1 Cd1 126.25(18) . . ?
C15 N1 Cd1 116.06(17) . . ?
C20 N2 C24 117.9(2) . . ?
C20 N2 Cd1 121.43(18) . . ?
C24 N2 Cd1 120.68(18) . . ?
O2 C1 O1 122.6(2) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 C2 118.3(2) . . ?
O2 C1 Cd1 61.55(12) . . ?
O1 C1 Cd1 61.07(12) . . ?
C2 C1 Cd1 179.30(19) . . ?
C5 C2 C3 118.5(2) . . ?
C5 C2 C1 121.2(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C13 C4 C3 118.9(3) 7_655 . ?
C13 C4 H4A 120.5 7_655 . ?
C3 C4 H4A 120.5 . . ?
C14 C5 C2 120.6(3) 7_655 . ?
C14 C5 H5A 119.7 7_655 . ?
C2 C5 H5A 119.7 . . ?
O5 C6 O3 121.9(2) 2_654 . ?
O5 C6 C7 118.5(2) 2_654 . ?
O3 C6 C7 119.6(2) . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 C6 119.9(2) . . ?
C12 C7 C6 121.0(2) . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
O4 C10 C11 123.7(2) . . ?
O4 C10 C9 115.5(2) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C14 C13 C4 121.3(2) . 7_655 ?
C14 C13 O4 122.1(2) . . ?
C4 C13 O4 116.5(2) 7_655 . ?
C13 C14 C5 119.6(3) . 7_655 ?
C13 C14 H14A 120.2 . . ?
C5 C14 H14A 120.2 7_655 . ?
N1 C15 C16 123.1(3) . . ?
N1 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C22 123.1(3) . 1_565 ?
C16 C17 C22 120.2(3) . 1_565 ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
N1 C19 C18 123.1(3) . . ?
N1 C19 H19A 118.5 . . ?
C18 C19 H19A 118.5 . . ?
N2 C20 C21 122.8(3) . . ?
N2 C20 H20A 118.6 . . ?
C21 C20 H20A 118.6 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 C17 120.7(3) . 1_545 ?
C23 C22 C17 121.2(3) . 1_545 ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
N2 C24 C23 122.7(3) . . ?
N2 C24 H24A 118.6 . . ?
C23 C24 H24A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C1 13.3(2) . . . . ?
N2 Cd1 O1 C1 -78.45(16) . . . . ?
O5 Cd1 O1 C1 -175.53(16) . . . . ?
N1 Cd1 O1 C1 97.16(16) . . . . ?
O2 Cd1 O1 C1 0.01(15) . . . . ?
O3 Cd1 O2 C1 -173.59(16) . . . . ?
N2 Cd1 O2 C1 103.53(16) . . . . ?
O5 Cd1 O2 C1 6.7(2) . . . . ?
N1 Cd1 O2 C1 -83.92(16) . . . . ?
O1 Cd1 O2 C1 -0.01(15) . . . . ?
N2 Cd1 O3 C6 153.8(4) . . . . ?
O5 Cd1 O3 C6 -111.0(4) . . . . ?
N1 Cd1 O3 C6 -25.2(4) . . . . ?
O1 Cd1 O3 C6 58.2(4) . . . . ?
O2 Cd1 O3 C6 69.2(4) . . . . ?
C1 Cd1 O3 C6 65.6(4) . . . . ?
O3 Cd1 O5 C6 -3.13(17) . . . 2_654 ?
N2 Cd1 O5 C6 84.45(15) . . . 2_654 ?
N1 Cd1 O5 C6 -90.02(15) . . . 2_654 ?
O1 Cd1 O5 C6 -177.91(15) . . . 2_654 ?
O2 Cd1 O5 C6 176.57(14) . . . 2_654 ?
C1 Cd1 O5 C6 179.87(15) . . . 2_654 ?
O3 Cd1 N1 C19 33.6(2) . . . . ?
N2 Cd1 N1 C19 26.5(7) . . . . ?
O5 Cd1 N1 C19 158.9(2) . . . . ?
O1 Cd1 N1 C19 -117.7(2) . . . . ?
O2 Cd1 N1 C19 -62.7(2) . . . . ?
C1 Cd1 N1 C19 -90.2(2) . . . . ?
O3 Cd1 N1 C15 -150.25(19) . . . . ?
N2 Cd1 N1 C15 -157.4(5) . . . . ?
O5 Cd1 N1 C15 -25.00(19) . . . . ?
O1 Cd1 N1 C15 58.45(19) . . . . ?
O2 Cd1 N1 C15 113.37(19) . . . . ?
C1 Cd1 N1 C15 85.9(2) . . . . ?
O3 Cd1 N2 C20 113.1(2) . . . . ?
O5 Cd1 N2 C20 -11.6(2) . . . . ?
N1 Cd1 N2 C20 120.2(6) . . . . ?
O1 Cd1 N2 C20 -96.0(2) . . . . ?
O2 Cd1 N2 C20 -149.9(2) . . . . ?
C1 Cd1 N2 C20 -123.1(2) . . . . ?
O3 Cd1 N2 C24 -66.1(2) . . . . ?
O5 Cd1 N2 C24 169.2(2) . . . . ?
N1 Cd1 N2 C24 -58.9(7) . . . . ?
O1 Cd1 N2 C24 84.8(2) . . . . ?
O2 Cd1 N2 C24 30.9(2) . . . . ?
C1 Cd1 N2 C24 57.7(2) . . . . ?
Cd1 O2 C1 O1 0.0(3) . . . . ?
Cd1 O2 C1 C2 179.7(2) . . . . ?
Cd1 O1 C1 O2 0.0(3) . . . . ?
Cd1 O1 C1 C2 -179.7(2) . . . . ?
O3 Cd1 C1 O2 7.68(19) . . . . ?
N2 Cd1 C1 O2 -75.91(16) . . . . ?
O5 Cd1 C1 O2 -175.27(14) . . . . ?
N1 Cd1 C1 O2 97.45(16) . . . . ?
O1 Cd1 C1 O2 180.0(3) . . . . ?
O3 Cd1 C1 O1 -172.29(13) . . . . ?
N2 Cd1 C1 O1 104.11(16) . . . . ?
O5 Cd1 C1 O1 4.76(17) . . . . ?
N1 Cd1 C1 O1 -82.52(16) . . . . ?
O2 Cd1 C1 O1 -180.0(3) . . . . ?
O3 Cd1 C1 C2 -149(18) . . . . ?
N2 Cd1 C1 C2 127(18) . . . . ?
O5 Cd1 C1 C2 28(18) . . . . ?
N1 Cd1 C1 C2 -59(18) . . . . ?
O1 Cd1 C1 C2 23(18) . . . . ?
O2 Cd1 C1 C2 -157(18) . . . . ?
O2 C1 C2 C5 19.4(4) . . . . ?
O1 C1 C2 C5 -160.9(3) . . . . ?
Cd1 C1 C2 C5 176(100) . . . . ?
O2 C1 C2 C3 -161.3(3) . . . . ?
O1 C1 C2 C3 18.4(4) . . . . ?
Cd1 C1 C2 C3 -5(18) . . . . ?
C5 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C13 2.6(4) . . . 7_655 ?
C3 C2 C5 C14 0.0(4) . . . 7_655 ?
C1 C2 C5 C14 179.3(3) . . . 7_655 ?
Cd1 O3 C6 O5 125.2(3) . . . 2_654 ?
Cd1 O3 C6 C7 -53.1(5) . . . . ?
O5 C6 C7 C8 -12.6(4) 2_654 . . . ?
O3 C6 C7 C8 165.8(2) . . . . ?
O5 C6 C7 C12 169.5(2) 2_654 . . . ?
O3 C6 C7 C12 -12.1(4) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 C9 -176.8(3) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C13 O4 C10 C11 13.8(4) . . . . ?
C13 O4 C10 C9 -167.7(3) . . . . ?
C8 C9 C10 O4 -177.6(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
O4 C10 C11 C12 178.3(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C6 C7 C12 C11 177.6(2) . . . . ?
C10 O4 C13 C14 56.5(4) . . . . ?
C10 O4 C13 C4 -127.4(3) . . . 7_655 ?
C4 C13 C14 C5 1.3(4) 7_655 . . 7_655 ?
O4 C13 C14 C5 177.2(3) . . . 7_655 ?
C19 N1 C15 C16 -0.9(4) . . . . ?
Cd1 N1 C15 C16 -177.3(2) . . . . ?
N1 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C22 179.7(3) . . . 1_565 ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C22 C17 C18 C19 179.5(3) 1_565 . . . ?
C15 N1 C19 C18 0.0(4) . . . . ?
Cd1 N1 C19 C18 176.1(2) . . . . ?
C17 C18 C19 N1 0.5(5) . . . . ?
C24 N2 C20 C21 -1.2(4) . . . . ?
Cd1 N2 C20 C21 179.6(2) . . . . ?
N2 C20 C21 C22 1.4(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 C17 -179.8(3) . . . 1_545 ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C17 C22 C23 C24 178.4(3) 1_545 . . . ?
C20 N2 C24 C23 -0.2(4) . . . . ?
Cd1 N2 C24 C23 179.0(2) . . . . ?
C22 C23 C24 N2 1.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.097

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.391 -0.020 0.000 733 169 ' '
2 0.425 -0.022 0.500 733 169 ' '
_platon_squeeze_details          
;
The unit cell contains 8 higly disordered DMF molecules, the 
contribution of the solvent was removed from overall scattering by using 
PLATON/SQUEEZE program. Density, molecular weight and composition are
 given taking solvate molecules into account.
;
_database_code_depnum_ccdc_archive 'CCDC 1008714'
