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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Br2 Cd N4 O12'
_chemical_formula_sum            'C30 H40 Br2 Cd N4 O12'
_chemical_formula_weight         920.88

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'
Br Br -0.2901 2.4595 '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                   8.4362(5)
_cell_length_b                   10.7119(7)
_cell_length_c                   19.9504(17)
_cell_angle_alpha                94.185(6)
_cell_angle_beta                 102.200(6)
_cell_angle_gamma                94.855(5)
_cell_volume                     1748.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4217
_cell_measurement_theta_min      3.4870
_cell_measurement_theta_max      29.1330

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow-brown
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.52687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1.0
_diffrn_reflns_number            12350
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7496
_reflns_number_gt                6205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_cell_refinement       
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_reduction        
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0745P)²+10.4212P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_number_reflns         7496
_refine_ls_number_parameters     472
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.22219(5) 0.79606(4) 0.13844(2) 0.00884(12) Uani 1 1 d . . .
Br2 Br 0.39228(8) 0.73101(6) 0.04637(3) 0.02022(17) Uani 1 1 d . . .
Br1 Br -0.05744(9) 0.81390(7) 0.05734(4) 0.02774(19) Uani 1 1 d . . .
N1 N 0.3250(6) 1.0134(4) 0.1446(3) 0.0118(10) Uani 1 1 d . . .
N2 N 0.7136(5) 1.6290(4) 0.1976(2) 0.0094(9) Uani 1 1 d . . .
N3 N 0.7899(6) 1.9750(4) 0.1890(2) 0.0094(9) Uani 1 1 d . . .
N4 N 1.1296(6) 2.5816(4) 0.1554(3) 0.0123(10) Uani 1 1 d . . .
C1 C 0.4083(8) 1.0670(5) 0.2055(3) 0.0152(12) Uani 1 1 d . . .
H1 H 0.4216 1.0178 0.2436 0.018 Uiso 1 1 calc R . .
C2 C 0.3087(7) 1.0828(6) 0.0908(3) 0.0144(12) Uani 1 1 d . . .
H2 H 0.2485 1.0456 0.0472 0.017 Uiso 1 1 calc R . .
C3 C 0.4769(7) 1.1914(5) 0.2161(3) 0.0151(12) Uani 1 1 d . . .
H3 H 0.5335 1.2265 0.2607 0.018 Uiso 1 1 calc R . .
C4 C 0.3757(7) 1.2061(5) 0.0962(3) 0.0135(12) Uani 1 1 d . . .
H4 H 0.3641 1.2517 0.0566 0.016 Uiso 1 1 calc R . .
C5 C 0.4613(7) 1.2634(5) 0.1606(3) 0.0107(11) Uani 1 1 d . . .
C6 C 0.5408(7) 1.3940(5) 0.1711(3) 0.0113(11) Uani 1 1 d . . .
C7 C 0.5531(7) 1.4658(5) 0.2333(3) 0.0128(11) Uani 1 1 d . . .
H7 H 0.5007 1.4341 0.2672 0.015 Uiso 1 1 calc R . .
C8 C 0.6107(7) 1.4471(5) 0.1202(3) 0.0135(12) Uani 1 1 d . . .
H8 H 0.5996 1.4024 0.0762 0.016 Uiso 1 1 calc R . .
C9 C 0.6408(7) 1.5823(5) 0.2460(3) 0.0124(11) Uani 1 1 d . . .
H9 H 0.6503 1.6303 0.2889 0.015 Uiso 1 1 calc R . .
C10 C 0.6954(7) 1.5650(6) 0.1353(3) 0.0134(12) Uani 1 1 d . . .
H10 H 0.7419 1.6019 0.1012 0.016 Uiso 1 1 calc R . .
C11 C 0.8128(7) 1.7529(5) 0.2132(3) 0.0122(11) Uiso 1 1 d . . .
H11A H 0.8929 1.7587 0.1835 0.015 Uiso 1 1 calc R . .
H11B H 0.8732 1.7625 0.2619 0.015 Uiso 1 1 calc R . .
C12 C 0.7003(7) 1.8567(5) 0.2004(3) 0.0129(11) Uani 1 1 d U . .
H12A H 0.6116 1.8296 0.1595 0.015 Uiso 1 1 calc R . .
H12B H 0.6502 1.8715 0.2405 0.015 Uiso 1 1 calc R . .
C13 C 0.7475(7) 2.0257(5) 0.1285(3) 0.0118(11) Uani 1 1 d . . .
H13 H 0.6659 1.9816 0.0924 0.014 Uiso 1 1 calc R . .
C14 C 0.9098(7) 2.0337(5) 0.2403(3) 0.0129(11) Uani 1 1 d . . .
H14 H 0.9410 1.9954 0.2819 0.015 Uiso 1 1 calc R . .
C15 C 0.8204(7) 2.1397(5) 0.1188(3) 0.0114(11) Uani 1 1 d . . .
H15 H 0.7904 2.1745 0.0760 0.014 Uiso 1 1 calc R . .
C16 C 0.9863(7) 2.1476(5) 0.2327(3) 0.0126(11) Uani 1 1 d . . .
H16 H 1.0714 2.1874 0.2689 0.015 Uiso 1 1 calc R . .
C17 C 0.9412(7) 2.2055(5) 0.1729(3) 0.0107(11) Uani 1 1 d . . .
C18 C 1.0082(7) 2.3345(5) 0.1663(3) 0.0105(11) Uani 1 1 d . . .
C19 C 1.0338(7) 2.3712(5) 0.1034(3) 0.0133(11) Uani 1 1 d . . .
H19 H 1.0104 2.3133 0.0633 0.016 Uiso 1 1 calc R . .
C20 C 1.0461(7) 2.4223(5) 0.2232(3) 0.0124(11) Uani 1 1 d . . .
H20 H 1.0332 2.3996 0.2670 0.015 Uiso 1 1 calc R . .
C21 C 1.0950(7) 2.4958(5) 0.1012(3) 0.0142(12) Uani 1 1 d . . .
H21 H 1.1131 2.5209 0.0585 0.017 Uiso 1 1 calc R . .
C22 C 1.1034(7) 2.5447(6) 0.2148(3) 0.0134(11) Uani 1 1 d . . .
H22 H 1.1250 2.6053 0.2537 0.016 Uiso 1 1 calc R . .
C23 C 0.3506(7) 0.8058(5) 0.3562(3) 0.0114(11) Uani 1 1 d . . .
C24 C 0.3118(7) 0.9001(6) 0.4000(3) 0.0144(12) Uani 1 1 d . . .
C25 C 0.3406(7) 0.8876(6) 0.4708(3) 0.0159(12) Uani 1 1 d . . .
H25 H 0.3118 0.9502 0.5009 0.019 Uiso 1 1 calc R . .
C26 C 0.4107(8) 0.7847(6) 0.4969(3) 0.0207(14) Uani 1 1 d . . .
H26 H 0.4300 0.7770 0.5450 0.025 Uiso 1 1 calc R . .
C27 C 0.4534(8) 0.6919(6) 0.4533(3) 0.0195(13) Uani 1 1 d . . .
H27 H 0.5039 0.6219 0.4714 0.023 Uiso 1 1 calc R . .
C28 C 0.4212(7) 0.7030(6) 0.3829(3) 0.0154(12) Uani 1 1 d . . .
H28 H 0.4479 0.6393 0.3527 0.019 Uiso 1 1 calc R . .
C29 C 0.3072(7) 0.8103(5) 0.2793(3) 0.0100(11) Uiso 1 1 d . . .
C30 C 0.2545(7) 1.0221(6) 0.3764(3) 0.0140(12) Uani 1 1 d . . .
O1 O 0.4020(5) 0.7667(4) 0.24370(19) 0.0117(8) Uani 1 1 d . . .
O2 O 0.1770(5) 0.8536(4) 0.2526(2) 0.0115(8) Uani 1 1 d . . .
O3 O 0.3511(5) 1.0924(4) 0.3529(2) 0.0156(9) Uani 1 1 d . . .
O4 O 0.1177(5) 1.0476(4) 0.3860(2) 0.0181(9) Uani 1 1 d . . .
O1W O 0.0685(8) 1.2327(5) 0.4728(3) 0.0389(14) Uani 1 1 d D . .
H1WB H 0.100(9) 1.173(5) 0.452(3) 0.031 Uiso 1 1 d D . .
H1WA H 0.043(10) 1.224(6) 0.511(2) 0.031 Uiso 1 1 d D . .
O2W O 0.8983(6) 0.8510(4) 0.3962(3) 0.0267(11) Uani 1 1 d D . .
H2WA H 0.979(6) 0.905(6) 0.397(5) 0.05(3) Uiso 1 1 d D . .
H2WB H 0.804(4) 0.876(7) 0.385(5) 0.05(3) Uiso 1 1 d D . .
O3W O 0.9629(6) 0.5924(5) 0.3695(2) 0.0248(10) Uani 1 1 d . . .
H3WA H 0.9576 0.6709 0.3772 0.030 Uiso 1 1 d R . .
H3WB H 0.8859 0.5438 0.3780 0.030 Uiso 1 1 d R . .
O4W O 0.6906(7) 0.4630(5) 0.4064(3) 0.0301(12) Uani 1 1 d D . .
H4WA H 0.732(7) 0.479(8) 0.4491(14) 0.04(2) Uiso 1 1 d D . .
H4WB H 0.592(4) 0.431(7) 0.395(3) 0.019(19) Uiso 1 1 d D . .
O5W O -0.1723(7) 1.2568(6) 0.3593(3) 0.0404(14) Uani 1 1 d D . .
H5WA H -0.226(5) 1.314(4) 0.373(3) 0.048 Uiso 1 1 d D . .
H5WB H -0.099(8) 1.231(7) 0.390(2) 0.048 Uiso 1 1 d D . .
O6W O 0.2000(6) 0.4607(5) 0.4524(3) 0.0254(11) Uani 1 1 d . . .
H6WA H 0.145(11) 0.505(9) 0.435(4) 0.031 Uiso 1 1 d . . .
H6WB H 0.155(10) 0.383(8) 0.450(4) 0.031 Uiso 1 1 d . . .
O7W O 0.6673(6) 0.0180(5) 0.3509(2) 0.0231(10) Uani 1 1 d D . .
H7WA H 0.726(6) 0.088(4) 0.357(4) 0.028 Uiso 1 1 d D . .
H7WB H 0.568(3) 0.023(6) 0.353(4) 0.028 Uiso 1 1 d D . .
O8W O 0.3755(6) 1.3555(4) 0.3589(2) 0.0209(10) Uani 1 1 d D . .
H8WA H 0.3292 1.3907 0.3878 0.025 Uiso 1 1 d RD . .
H8WB H 0.3527 1.2748 0.3522 0.025 Uiso 1 1 d RD . .


_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 2.375(4) . ?
Cd1 N1 2.400(5) . ?
Cd1 O2 2.433(4) . ?
Cd1 N4 2.434(5) 1_435 ?
Cd1 Br1 2.5938(8) . ?
Cd1 Br2 2.6487(7) . ?
Cd1 C29 2.738(5) . ?
N1 C1 1.330(8) . ?
N1 C2 1.339(8) . ?
N2 C10 1.347(8) . ?
N2 C9 1.353(7) . ?
N2 C11 1.483(7) . ?
N3 C13 1.351(7) . ?
N3 C14 1.351(7) . ?
N3 C12 1.476(7) . ?
N4 C21 1.331(8) . ?
N4 C22 1.333(8) . ?
N4 Cd1 2.434(5) 1_675 ?
C1 C3 1.390(8) . ?
C1 H1 0.9500 . ?
C2 C4 1.380(8) . ?
C2 H2 0.9500 . ?
C3 C5 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(8) . ?
C6 C7 1.391(8) . ?
C6 C8 1.409(8) . ?
C7 C9 1.374(8) . ?
C7 H7 0.9500 . ?
C8 C10 1.377(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.523(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.365(8) . ?
C13 H13 0.9500 . ?
C14 C16 1.365(8) . ?
C14 H14 0.9500 . ?
C15 C17 1.416(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.474(8) . ?
C18 C20 1.383(8) . ?
C18 C19 1.397(8) . ?
C19 C21 1.397(8) . ?
C19 H19 0.9500 . ?
C20 C22 1.392(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.383(9) . ?
C23 C24 1.393(8) . ?
C23 C29 1.506(8) . ?
C24 C25 1.399(8) . ?
C24 C30 1.505(9) . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 O2 1.257(7) . ?
C29 O1 1.271(7) . ?
C30 O3 1.249(7) . ?
C30 O4 1.259(7) . ?
O5W H5WA 0.8501(10) . ?
O5W H5WB 0.8501(10) . ?
O1W H1WB 0.84(2) . ?
O1W H1WA 0.84(2) . ?
O2W H2WA 0.85(2) . ?
O2W H2WB 0.85(2) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.85(2) . ?
O4W H4WB 0.85(2) . ?
O8W H8WA 0.8459 . ?
O8W H8WB 0.8636 . ?
O7W H7WA 0.85(2) . ?
O7W H7WB 0.85(2) . ?
O6W H6WA 0.75(9) . ?
O6W H6WB 0.87(9) . ?

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 N1 92.15(15) . . ?
O1 Cd1 O2 54.92(13) . . ?
N1 Cd1 O2 83.98(15) . . ?
O1 Cd1 N4 78.83(15) . 1_435 ?
N1 Cd1 N4 169.39(16) . 1_435 ?
O2 Cd1 N4 86.24(15) . 1_435 ?
O1 Cd1 Br1 155.93(9) . . ?
N1 Cd1 Br1 96.63(12) . . ?
O2 Cd1 Br1 103.70(10) . . ?
N4 Cd1 Br1 89.67(12) 1_435 . ?
O1 Cd1 Br2 102.09(9) . . ?
N1 Cd1 Br2 91.95(11) . . ?
O2 Cd1 Br2 156.28(10) . . ?
N4 Cd1 Br2 95.37(11) 1_435 . ?
Br1 Cd1 Br2 99.97(2) . . ?
O1 Cd1 C29 27.63(15) . . ?
N1 Cd1 C29 88.63(17) . . ?
O2 Cd1 C29 27.32(15) . . ?
N4 Cd1 C29 80.79(16) 1_435 . ?
Br1 Cd1 C29 130.01(12) . . ?
Br2 Cd1 C29 129.61(12) . . ?
C1 N1 C2 118.0(5) . . ?
C1 N1 Cd1 117.3(4) . . ?
C2 N1 Cd1 124.7(4) . . ?
C10 N2 C9 120.8(5) . . ?
C10 N2 C11 119.9(5) . . ?
C9 N2 C11 119.4(5) . . ?
C13 N3 C14 120.7(5) . . ?
C13 N3 C12 119.8(5) . . ?
C14 N3 C12 119.5(5) . . ?
C21 N4 C22 117.1(5) . . ?
C21 N4 Cd1 118.4(4) . 1_675 ?
C22 N4 Cd1 124.4(4) . 1_675 ?
N1 C1 C3 123.3(6) . . ?
N1 C1 H1 118.4 . . ?
C3 C1 H1 118.4 . . ?
N1 C2 C4 122.7(5) . . ?
N1 C2 H2 118.6 . . ?
C4 C2 H2 118.6 . . ?
C5 C3 C1 118.9(5) . . ?
C5 C3 H3 120.5 . . ?
C1 C3 H3 120.5 . . ?
C2 C4 C5 119.3(5) . . ?
C2 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C3 C5 C4 117.7(5) . . ?
C3 C5 C6 119.0(5) . . ?
C4 C5 C6 123.2(5) . . ?
C7 C6 C8 118.4(5) . . ?
C7 C6 C5 120.0(5) . . ?
C8 C6 C5 121.5(5) . . ?
C9 C7 C6 120.3(5) . . ?
C9 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C10 C8 C6 118.7(5) . . ?
C10 C8 H8 120.7 . . ?
C6 C8 H8 120.7 . . ?
N2 C9 C7 120.2(5) . . ?
N2 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
N2 C10 C8 121.4(5) . . ?
N2 C10 H10 119.3 . . ?
C8 C10 H10 119.3 . . ?
N2 C11 C12 109.1(4) . . ?
N2 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C11 111.4(5) . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 C15 120.8(5) . . ?
N3 C13 H13 119.6 . . ?
C15 C13 H13 119.6 . . ?
N3 C14 C16 120.5(5) . . ?
N3 C14 H14 119.8 . . ?
C16 C14 H14 119.8 . . ?
C13 C15 C17 119.5(5) . . ?
C13 C15 H15 120.3 . . ?
C17 C15 H15 120.3 . . ?
C14 C16 C17 120.6(5) . . ?
C14 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C15 117.8(5) . . ?
C16 C17 C18 121.8(5) . . ?
C15 C17 C18 120.3(5) . . ?
C20 C18 C19 118.7(5) . . ?
C20 C18 C17 120.0(5) . . ?
C19 C18 C17 121.3(5) . . ?
C21 C19 C18 117.8(5) . . ?
C21 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C18 C20 C22 118.6(5) . . ?
C18 C20 H20 120.7 . . ?
C22 C20 H20 120.7 . . ?
N4 C21 C19 124.0(5) . . ?
N4 C21 H21 118.0 . . ?
C19 C21 H21 118.0 . . ?
N4 C22 C20 123.7(5) . . ?
N4 C22 H22 118.2 . . ?
C20 C22 H22 118.2 . . ?
C28 C23 C24 120.0(5) . . ?
C28 C23 C29 119.2(5) . . ?
C24 C23 C29 120.7(5) . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 C30 123.3(5) . . ?
C25 C24 C30 117.2(5) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C23 C28 C27 120.8(6) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O2 C29 O1 122.7(5) . . ?
O2 C29 C23 118.9(5) . . ?
O1 C29 C23 118.4(5) . . ?
O2 C29 Cd1 62.7(3) . . ?
O1 C29 Cd1 60.1(3) . . ?
C23 C29 Cd1 175.0(4) . . ?
O3 C30 O4 125.8(6) . . ?
O3 C30 C24 117.1(5) . . ?
O4 C30 C24 116.9(5) . . ?
H5WA O5W H5WB 117.0(2) . . ?
C29 O1 Cd1 92.3(3) . . ?
H1WB O1W H1WA 120(4) . . ?
C29 O2 Cd1 90.0(3) . . ?
H2WA O2W H2WB 117(4) . . ?
H3WA O3W H3WB 116.4 . . ?
H4WA O4W H4WB 118(4) . . ?
H8WA O8W H8WB 114.2 . . ?
H7WA O7W H7WB 115(4) . . ?
H6WA O6W H6WB 115(9) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.868
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.197
_database_code_depnum_ccdc_archive 'CCDC 985150'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H26 Br Cd N2 O10'
_chemical_formula_sum            'C19 H26 Br Cd N2 O10'
_chemical_formula_weight         634.73

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 '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                   9.324(2)
_cell_length_b                   11.882(3)
_cell_length_c                   12.235(3)
_cell_angle_alpha                70.286(10)
_cell_angle_beta                 75.784(12)
_cell_angle_gamma                68.281(11)
_cell_volume                     1174.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4063
_cell_measurement_theta_min      2.2355
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       block
_exptl_crystal_colour            light-brown
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8864
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.10
_reflns_number_total             5086
_reflns_number_gt                4537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1220P)²+5.8000P] where P=(Fo²+2Fc²)/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         5086
_refine_ls_number_parameters     325
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.010
_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 0.65624(4) 0.74273(4) 0.35426(3) 0.02902(17) Uani 1 1 d . . .
Br1 Br 0.68597(11) 0.96479(8) 0.23937(8) 0.0621(3) Uani 1 1 d . . .
O1 O 0.2743(6) 0.8247(6) 0.2975(5) 0.0550(13) Uani 1 1 d . . .
O2 O 0.4055(5) 0.8113(5) 0.4325(4) 0.0435(10) Uani 1 1 d . . .
O3 O 0.7026(5) 0.6633(4) 0.2008(4) 0.0406(10) Uani 1 1 d . . .
O4 O 0.9289(6) 0.6403(5) 0.2430(4) 0.0488(12) Uani 1 1 d . . .
N1 N 0.7381(6) 0.7395(5) 0.5205(4) 0.0335(10) Uani 1 1 d . . .
N2 N 0.9709(6) 0.8789(4) 0.9488(4) 0.0291(9) Uani 1 1 d . . .
C1 C 0.2830(6) 0.8465(5) 0.3871(5) 0.0299(11) Uani 1 1 d . . .
C2 C 0.1350(6) 0.9251(5) 0.4479(4) 0.0267(10) Uani 1 1 d . . .
C3 C -0.0078(6) 0.9567(5) 0.4109(5) 0.0302(11) Uani 1 1 d . . .
H3 H -0.0135 0.9271 0.3494 0.036 Uiso 1 1 calc R . .
C4 C 0.1414(6) 0.9695(5) 0.5373(5) 0.0300(11) Uani 1 1 d . . .
H4 H 0.2385 0.9488 0.5631 0.036 Uiso 1 1 calc R . .
C5 C 0.8496(7) 0.6253(5) 0.1841(5) 0.0317(11) Uani 1 1 d . . .
C6 C 0.9291(7) 0.5598(5) 0.0883(4) 0.0269(10) Uani 1 1 d . . .
C7 C 0.8395(7) 0.5342(5) 0.0295(5) 0.0311(11) Uani 1 1 d . . .
H7 H 0.7294 0.5572 0.0495 0.037 Uiso 1 1 calc R . .
C8 C 1.0861(7) 0.5259(5) 0.0595(5) 0.0310(11) Uani 1 1 d . . .
H8 H 1.1467 0.5431 0.1003 0.037 Uiso 1 1 calc R . .
C9 C 0.6405(7) 0.8166(7) 0.5839(6) 0.0413(14) Uani 1 1 d . . .
H9 H 0.5379 0.8605 0.5643 0.050 Uiso 1 1 calc R . .
C10 C 0.8814(7) 0.6765(6) 0.5511(5) 0.0362(12) Uani 1 1 d . . .
H10 H 0.9517 0.6197 0.5083 0.043 Uiso 1 1 calc R . .
C11 C 0.6794(7) 0.8362(7) 0.6753(6) 0.0396(13) Uani 1 1 d . . .
H11 H 0.6054 0.8925 0.7172 0.048 Uiso 1 1 calc R . .
C12 C 0.9316(7) 0.6900(5) 0.6417(5) 0.0339(12) Uani 1 1 d . . .
H12 H 1.0343 0.6439 0.6600 0.041 Uiso 1 1 calc R . .
C13 C 0.8290(6) 0.7726(5) 0.7061(4) 0.0270(10) Uani 1 1 d . . .
C14 C 0.8778(6) 0.8022(5) 0.7965(4) 0.0264(10) Uani 1 1 d . . .
C15 C 0.7685(7) 0.8631(6) 0.8759(5) 0.0328(11) Uani 1 1 d . . .
H15 H 0.6603 0.8796 0.8774 0.039 Uiso 1 1 calc R . .
C16 C 1.0354(7) 0.7761(5) 0.8005(5) 0.0305(11) Uani 1 1 d . . .
H16 H 1.1124 0.7305 0.7507 0.037 Uiso 1 1 calc R . .
C17 C 0.8186(7) 0.8993(6) 0.9525(5) 0.0346(12) Uani 1 1 d . . .
H17 H 0.7447 0.9388 1.0079 0.042 Uiso 1 1 calc R . .
C18 C 1.0796(7) 0.8163(5) 0.8764(5) 0.0330(11) Uani 1 1 d . . .
H18 H 1.1870 0.7998 0.8778 0.040 Uiso 1 1 calc R . .
C19 C 1.0201(8) 0.9289(6) 1.0252(5) 0.0353(12) Uani 1 1 d . . .
H19B H 1.1337 0.8902 1.0277 0.042 Uiso 1 1 calc R . .
H19A H 0.9653 0.9083 1.1060 0.042 Uiso 1 1 calc R . .
O1W O 0.6777(9) 0.5336(5) 0.4626(5) 0.0648(17) Uani 1 1 d D . .
H1A H 0.7115 0.4946 0.5252 0.097 Uiso 1 1 d RD . .
H1B H 0.662(14) 0.492(3) 0.428(6) 0.097 Uiso 1 1 d D . .
O2W O 0.6620(6) 0.3727(5) 0.3539(5) 0.0516(12) Uani 1 1 d D . .
H2A H 0.591(7) 0.411(8) 0.314(7) 0.077 Uiso 1 1 d D . .
H2B H 0.647(10) 0.317(7) 0.412(6) 0.077 Uiso 1 1 d D . .
O3W O 0.7951(8) 0.3969(6) 0.6824(6) 0.0669(16) Uani 1 1 d D . .
H3A H 0.760(3) 0.3406(12) 0.6889(13) 0.100 Uiso 1 1 d D . .
H3B H 0.877(8) 0.372(4) 0.710(10) 0.100 Uiso 1 1 d D . .
O4W O 0.5422(8) 0.1684(8) -0.0806(5) 0.0747(19) Uani 1 1 d D . .
H4A H 0.460(7) 0.220(6) -0.102(8) 0.112 Uiso 1 1 d D . .
H4B H 0.607(8) 0.143(11) -0.133(6) 0.112 Uiso 1 1 d D . .
O5W O 0.4609(10) 0.4690(9) 0.1838(8) 0.096(2) Uani 1 1 d D . .
H5A H 0.389(2) 0.518(2) 0.2152(12) 0.144 Uiso 1 1 d D . .
H5B H 0.436(5) 0.435(2) 0.1466(18) 0.144 Uiso 1 1 d D . .
O6W O 0.5839(12) 0.3172(11) 0.0300(10) 0.121(4) Uani 1 1 d D . .
H6A H 0.5657 0.3759 -0.0292 0.181 Uiso 1 1 d RD . .
H6B H 0.5637 0.2597 0.0208 0.181 Uiso 1 1 d RD . .


_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 O2 2.250(4) . ?
Cd1 O3 2.257(4) . ?
Cd1 N1 2.326(5) . ?
Cd1 O1W 2.348(5) . ?
Cd1 Br1 2.6196(12) . ?
Cd1 O4 2.631(5) . ?
O1 C1 1.235(8) . ?
O2 C1 1.260(7) . ?
O3 C5 1.261(7) . ?
O4 C5 1.243(8) . ?
N1 C9 1.336(8) . ?
N1 C10 1.343(8) . ?
N2 C17 1.341(8) . ?
N2 C18 1.345(7) . ?
N2 C19 1.492(7) . ?
C1 C2 1.530(7) . ?
C2 C4 1.386(8) . ?
C2 C3 1.390(8) . ?
C3 C4 1.379(8) 2_576 ?
C3 H3 0.9500 . ?
C4 C3 1.379(8) 2_576 ?
C4 H4 0.9500 . ?
C5 C6 1.513(7) . ?
C6 C8 1.355(8) . ?
C6 C7 1.392(8) . ?
C7 C8 1.402(7) 2_765 ?
C7 H7 0.9500 . ?
C8 C7 1.402(7) 2_765 ?
C8 H8 0.9500 . ?
C9 C11 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C12 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C13 1.394(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.477(7) . ?
C14 C16 1.394(8) . ?
C14 C15 1.396(8) . ?
C15 C17 1.384(8) . ?
C15 H15 0.9500 . ?
C16 C18 1.376(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C19 1.522(12) 2_777 ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
O1W H1A 0.8201 . ?
O1W H1B 0.816(10) . ?
O2W H2A 0.818(10) . ?
O2W H2B 0.819(10) . ?
O3W H3A 0.823(10) . ?
O3W H3B 0.824(10) . ?
O4W H4A 0.822(10) . ?
O4W H4B 0.823(10) . ?
O5W H5A 0.820(10) . ?
O5W H5B 0.821(10) . ?
O6W H6A 0.8200 . ?
O6W H6B 0.8200 . ?

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
O2 Cd1 O3 116.56(17) . . ?
O2 Cd1 N1 90.52(18) . . ?
O3 Cd1 N1 148.65(17) . . ?
O2 Cd1 O1W 91.8(2) . . ?
O3 Cd1 O1W 82.66(19) . . ?
N1 Cd1 O1W 80.90(18) . . ?
O2 Cd1 Br1 96.88(13) . . ?
O3 Cd1 Br1 98.82(13) . . ?
N1 Cd1 Br1 92.85(13) . . ?
O1W Cd1 Br1 169.38(18) . . ?
O2 Cd1 O4 168.70(16) . . ?
O3 Cd1 O4 52.60(16) . . ?
N1 Cd1 O4 99.06(16) . . ?
O1W Cd1 O4 83.9(2) . . ?
Br1 Cd1 O4 88.68(13) . . ?
C1 O2 Cd1 129.5(4) . . ?
C5 O3 Cd1 101.1(4) . . ?
C5 O4 Cd1 84.0(4) . . ?
C9 N1 C10 117.1(5) . . ?
C9 N1 Cd1 117.4(4) . . ?
C10 N1 Cd1 125.2(4) . . ?
C17 N2 C18 121.5(5) . . ?
C17 N2 C19 119.1(5) . . ?
C18 N2 C19 119.4(5) . . ?
O1 C1 O2 125.4(5) . . ?
O1 C1 C2 118.3(5) . . ?
O2 C1 C2 116.3(5) . . ?
C4 C2 C3 119.0(5) . . ?
C4 C2 C1 121.0(5) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 120.5(5) 2_576 . ?
C4 C3 H3 119.8 2_576 . ?
C2 C3 H3 119.8 . . ?
C3 C4 C2 120.5(5) 2_576 . ?
C3 C4 H4 119.8 2_576 . ?
C2 C4 H4 119.8 . . ?
O4 C5 O3 122.2(5) . . ?
O4 C5 C6 120.0(5) . . ?
O3 C5 C6 117.8(5) . . ?
C8 C6 C7 119.9(5) . . ?
C8 C6 C5 120.7(5) . . ?
C7 C6 C5 119.4(5) . . ?
C6 C7 C8 119.1(5) . 2_765 ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 2_765 . ?
C6 C8 C7 121.0(5) . 2_765 ?
C6 C8 H8 119.5 . . ?
C7 C8 H8 119.5 2_765 . ?
N1 C9 C11 123.9(6) . . ?
N1 C9 H9 118.0 . . ?
C11 C9 H9 118.0 . . ?
N1 C10 C12 123.3(5) . . ?
N1 C10 H10 118.4 . . ?
C12 C10 H10 118.4 . . ?
C9 C11 C13 119.2(5) . . ?
C9 C11 H11 120.4 . . ?
C13 C11 H11 120.4 . . ?
C10 C12 C13 119.0(5) . . ?
C10 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C11 C13 C12 117.5(5) . . ?
C11 C13 C14 119.8(5) . . ?
C12 C13 C14 122.5(5) . . ?
C16 C14 C15 118.0(5) . . ?
C16 C14 C13 120.6(5) . . ?
C15 C14 C13 121.3(5) . . ?
C17 C15 C14 119.6(5) . . ?
C17 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C16 C14 120.3(5) . . ?
C18 C16 H16 119.9 . . ?
C14 C16 H16 119.9 . . ?
N2 C17 C15 120.4(5) . . ?
N2 C17 H17 119.8 . . ?
C15 C17 H17 119.8 . . ?
N2 C18 C16 120.1(5) . . ?
N2 C18 H18 120.0 . . ?
C16 C18 H18 120.0 . . ?
N2 C19 C19 108.4(6) . 2_777 ?
N2 C19 H19B 110.0 . . ?
C19 C19 H19B 110.0 2_777 . ?
N2 C19 H19A 110.0 . . ?
C19 C19 H19A 110.0 2_777 . ?
H19B C19 H19A 108.4 . . ?
Cd1 O1W H1A 128.4 . . ?
Cd1 O1W H1B 114(2) . . ?
H1A O1W H1B 116.4 . . ?
H2A O2W H2B 116(2) . . ?
H3A O3W H3B 114(2) . . ?
H4A O4W H4B 115(2) . . ?
H5A O5W H5B 116(2) . . ?
H6A O6W H6B 106.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O3W 0.82 2.05 2.873(8) 179.7 .
O1W H1B O2W 0.816(10) 1.93(2) 2.731(8) 169(9) .
O2W H2A O5W 0.818(10) 2.02(4) 2.806(10) 161(10) .
O2W H2B O2 0.819(10) 2.075(17) 2.892(8) 174(11) 2_666
O3W H3A O1 0.823(10) 2.049(13) 2.856(9) 166(2) 2_666
O3W H3B O4 0.824(10) 1.969(13) 2.773(8) 165(4) 2_766
O4W H4A O3 0.822(10) 1.98(3) 2.768(8) 162(8) 2_665
O4W H4B O1 0.823(10) 2.03(6) 2.776(8) 151(11) 2_665
O5W H5A O3W 0.820(10) 2.013(14) 2.818(11) 167(3) 2_666
O5W H5B O6W 0.821(10) 2.20(4) 2.794(13) 129(4) .
O6W H6A O5W 0.82 2.14 2.956(16) 174.6 2_665
O6W H6B O4W 0.82 1.99 2.737(13) 151.8 .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.332
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.179


_database_code_depnum_ccdc_archive 'CCDC 985151'
