# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_publication_text
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_address     
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
_publ_contact_author_email       hbdu@nju.edu.cn
_publ_contact_author_phone       86-25-83686581
_publ_contact_author_fax         86-25-83314502

#=======================================================================

# 2. TITLE AND AUTHOR LIST
_publ_section_title              
;
A Microporous Coordination Polymer [Cd4(L)2(BDC)4].(DMF)3(H2O) Built
on a Semi-Rigid Tripod Pyridinium-4-olate Ligand
;
loop_
_publ_author_address
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;Department of Chemistry
Nanjing Normal University
Nanjing 210097
China
;
;Department of Chemistry
Nanjing Normal University
Nanjing 210097
China
;
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
_publ_author_name                'Hongbin Du'

data_1
_database_code_depnum_ccdc_archive 'CCDC 823623'
#TrackingRef 'web_deposit_cif_file_0_Hong-BinDu_1304065372.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C43 H35 Cd2 N3 O11), 3(C3 H7 N O)'
_chemical_formula_sum            'C95 H91 Cd4 N9 O25'
_chemical_formula_weight         2208.37

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'

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

_cell_length_a                   32.782(2)
_cell_length_b                   16.6144(13)
_cell_length_c                   17.8662(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9730.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4006
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      21.625

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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            51387
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9577
_reflns_number_gt                6096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9577
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.71736(18) 0.1452(4) 0.7045(3) 0.0444(14) Uani 1 1 d . . .
H1A H 0.7403 0.1170 0.7203 0.053 Uiso 1 1 calc R . .
C2 C 0.71769(18) 0.1837(4) 0.6367(3) 0.0439(14) Uani 1 1 d . . .
H2A H 0.7408 0.1811 0.6067 0.053 Uiso 1 1 calc R . .
C3 C 0.68365(17) 0.2267(4) 0.6123(3) 0.0394(13) Uani 1 1 d . . .
C4 C 0.64920(17) 0.2306(4) 0.6586(3) 0.0438(14) Uani 1 1 d . . .
H4A H 0.6265 0.2602 0.6436 0.053 Uiso 1 1 calc R . .
C5 C 0.64880(17) 0.1911(3) 0.7257(3) 0.0363(13) Uani 1 1 d . . .
H5A H 0.6255 0.1928 0.7555 0.044 Uiso 1 1 calc R . .
C6 C 0.68464(19) 0.0963(4) 0.8210(3) 0.0466(16) Uani 1 1 d . . .
H6A H 0.6727 0.0441 0.8105 0.056 Uiso 1 1 calc R . .
H6B H 0.7129 0.0879 0.8349 0.056 Uiso 1 1 calc R . .
C7 C 0.66269(19) 0.1338(4) 0.8846(4) 0.0456(15) Uani 1 1 d . . .
C8 C 0.62453(19) 0.1052(4) 0.9030(3) 0.0469(15) Uani 1 1 d . . .
C9 C 0.60605(19) 0.1329(4) 0.9671(3) 0.0424(14) Uani 1 1 d . . .
C10 C 0.6258(2) 0.1902(4) 1.0158(3) 0.0466(16) Uani 1 1 d . . .
C11 C 0.66415(19) 0.2191(4) 0.9905(4) 0.0449(15) Uani 1 1 d . . .
C12 C 0.6818(2) 0.1910(4) 0.9282(4) 0.0443(15) Uani 1 1 d . . .
C13 C 0.72434(18) 0.2258(3) 0.9011(3) 0.0408(14) Uani 1 1 d . . .
H13A H 0.7458 0.2033 0.9310 0.061 Uiso 1 1 calc R . .
H13B H 0.7243 0.2833 0.9063 0.061 Uiso 1 1 calc R . .
H13C H 0.7286 0.2119 0.8495 0.061 Uiso 1 1 calc R . .
C14 C 0.60363(18) 0.0425(4) 0.8563(3) 0.0418(13) Uani 1 1 d . . .
H14A H 0.6110 0.0497 0.8047 0.063 Uiso 1 1 calc R . .
H14B H 0.5746 0.0478 0.8617 0.063 Uiso 1 1 calc R . .
H14C H 0.6119 -0.0101 0.8726 0.063 Uiso 1 1 calc R . .
C15 C 0.60635(19) 0.2237(4) 1.0862(3) 0.0474(15) Uani 1 1 d . . .
H15A H 0.6084 0.2814 1.0859 0.071 Uiso 1 1 calc R . .
H15B H 0.6202 0.2027 1.1293 0.071 Uiso 1 1 calc R . .
H15C H 0.5781 0.2084 1.0878 0.071 Uiso 1 1 calc R . .
C16 C 0.68725(19) 0.2775(3) 1.0419(4) 0.0438(15) Uani 1 1 d . . .
H16A H 0.6857 0.2576 1.0929 0.053 Uiso 1 1 calc R . .
H16B H 0.7158 0.2780 1.0275 0.053 Uiso 1 1 calc R . .
C17 C 0.6756(2) 0.4029(4) 1.1050(4) 0.0520(17) Uani 1 1 d . . .
H17 H 0.6860 0.3803 1.1487 0.062 Uiso 1 1 calc R . .
C18 C 0.6631(2) 0.4842(4) 1.1027(4) 0.0545(17) Uani 1 1 d . . .
H18 H 0.6668 0.5158 1.1451 0.065 Uiso 1 1 calc R . .
C19 C 0.6460(2) 0.5178(4) 1.0419(3) 0.0444(14) Uani 1 1 d . . .
C20 C 0.6405(2) 0.4755(4) 0.9840(4) 0.0532(17) Uani 1 1 d . . .
H20 H 0.6256 0.4975 0.9447 0.064 Uiso 1 1 calc R . .
C21 C 0.6559(2) 0.3957(4) 0.9758(4) 0.0481(16) Uani 1 1 d . . .
H21 H 0.6553 0.3695 0.9298 0.058 Uiso 1 1 calc R . .
C22 C 0.56723(18) 0.0935(4) 1.0022(4) 0.0453(15) Uani 1 1 d . . .
H22A H 0.5627 0.0411 0.9798 0.054 Uiso 1 1 calc R . .
H22B H 0.5715 0.0858 1.0555 0.054 Uiso 1 1 calc R . .
C23 C 0.5271(2) 0.2014(4) 0.9333(4) 0.0496(16) Uani 1 1 d . . .
H23 H 0.5495 0.2104 0.9025 0.059 Uiso 1 1 calc R . .
C24 C 0.49256(18) 0.2428(4) 0.9217(3) 0.0451(15) Uani 1 1 d . . .
H24 H 0.4918 0.2814 0.8840 0.054 Uiso 1 1 calc R . .
C25 C 0.45681(17) 0.2289(4) 0.9660(3) 0.0412(13) Uani 1 1 d . . .
C26 C 0.46100(18) 0.1715(4) 1.0231(3) 0.0406(13) Uani 1 1 d . . .
H26 H 0.4390 0.1602 1.0543 0.049 Uiso 1 1 calc R . .
C27 C 0.49851(19) 0.1305(4) 1.0335(3) 0.0477(15) Uani 1 1 d . . .
H27 H 0.5010 0.0924 1.0714 0.057 Uiso 1 1 calc R . .
C28 C 0.66621(17) 0.1182(4) 0.4265(4) 0.0401(13) Uani 1 1 d . . .
C29 C 0.66510(17) 0.0664(4) 0.4950(3) 0.0405(13) Uani 1 1 d . . .
C30 C 0.69569(19) 0.0117(4) 0.5077(4) 0.0442(14) Uani 1 1 d . . .
H30 H 0.7176 0.0094 0.4746 0.053 Uiso 1 1 calc R . .
C31 C 0.69496(17) -0.0396(4) 0.5677(3) 0.0434(14) Uani 1 1 d . . .
H31 H 0.7155 -0.0775 0.5742 0.052 Uiso 1 1 calc R . .
C32 C 0.6637(2) -0.0343(4) 0.6178(4) 0.0453(14) Uani 1 1 d . . .
C33 C 0.63266(18) 0.0210(4) 0.6095(3) 0.0424(13) Uani 1 1 d . . .
H33 H 0.6118 0.0250 0.6445 0.051 Uiso 1 1 calc R . .
C34 C 0.63380(19) 0.0722(3) 0.5450(3) 0.0404(14) Uani 1 1 d . . .
H34 H 0.6131 0.1095 0.5371 0.049 Uiso 1 1 calc R . .
C35 C 0.66092(17) -0.0917(4) 0.6827(3) 0.0370(13) Uani 1 1 d . . .
C36 C 0.5778(2) 0.3064(4) 0.3216(4) 0.0474(16) Uani 1 1 d . . .
C37 C 0.53874(19) 0.3168(4) 0.2791(4) 0.0432(14) Uani 1 1 d . . .
C38 C 0.50580(19) 0.3229(4) 0.3278(4) 0.0473(15) Uani 1 1 d . . .
H38 H 0.5101 0.3306 0.3787 0.057 Uiso 1 1 calc R . .
C39 C 0.46639(19) 0.3172(4) 0.2997(4) 0.0469(15) Uani 1 1 d . . .
H39 H 0.4441 0.3138 0.3317 0.056 Uiso 1 1 calc R . .
C40 C 0.70252(16) 0.3528(3) 0.3406(3) 0.0317(11) Uani 1 1 d . . .
C41 C 0.73872(19) 0.4653(4) 0.4059(3) 0.0444(15) Uani 1 1 d . . .
H41 H 0.7310 0.4425 0.4514 0.053 Uiso 1 1 calc R . .
C42 C 0.72713(17) 0.4283(4) 0.3403(3) 0.0387(13) Uani 1 1 d . . .
C43 C 0.73920(17) 0.4656(3) 0.2738(3) 0.0387(13) Uani 1 1 d . . .
H43 H 0.7321 0.4422 0.2283 0.046 Uiso 1 1 calc R . .
C44 C 0.6373(2) 0.4528(5) 0.7812(4) 0.0588(18) Uani 1 1 d . . .
H44B H 0.6582 0.4177 0.7625 0.071 Uiso 1 1 calc R . .
H44C H 0.6434 0.4675 0.8319 0.071 Uiso 1 1 calc R . .
H44A H 0.6360 0.5004 0.7508 0.071 Uiso 1 1 calc R . .
C45 C 0.5637(2) 0.4343(4) 0.7284(4) 0.0563(18) Uani 1 1 d . . .
H45A H 0.5634 0.3995 0.6855 0.085 Uiso 1 1 calc R . .
H45B H 0.5673 0.4890 0.7124 0.085 Uiso 1 1 calc R . .
H45C H 0.5383 0.4294 0.7548 0.085 Uiso 1 1 calc R . .
C46 C 0.5904(2) 0.3387(4) 0.8210(3) 0.0492(16) Uani 1 1 d . . .
H46 H 0.6029 0.3291 0.8669 0.059 Uiso 1 1 calc R . .
C47 C 0.5416(2) 0.8906(4) 0.7535(4) 0.0538(17) Uani 1 1 d . . .
H47A H 0.5531 0.9004 0.8020 0.081 Uiso 1 1 calc R . .
H47B H 0.5584 0.9151 0.7159 0.081 Uiso 1 1 calc R . .
H47C H 0.5401 0.8336 0.7447 0.081 Uiso 1 1 calc R . .
C48 C 0.5000 1.0110(6) 0.7500 0.056(2) Uani 1 2 d S . .
H48A H 0.4755 1.0399 0.7614 0.068 Uiso 0.50 1 d PR . .
Cd1 Cd 0.662562(13) 0.20494(2) 0.29701(2) 0.03803(13) Uani 1 1 d . . .
Cd2 Cd 0.630647(13) 0.29722(3) 0.47252(2) 0.04060(13) Uani 1 1 d . . .
N1 N 0.68293(14) 0.1481(3) 0.7501(3) 0.0402(11) Uani 1 1 d . . .
N2 N 0.67205(16) 0.3581(3) 1.0401(3) 0.0419(12) Uani 1 1 d . . .
N3 N 0.52972(14) 0.1462(3) 0.9898(3) 0.0408(11) Uani 1 1 d . . .
N4 N 0.59782(17) 0.4110(4) 0.7787(3) 0.0533(14) Uani 1 1 d . . .
N5 N 0.5000 0.9254(5) 0.7500 0.052(2) Uani 1 2 d S . .
O1 O 0.68104(12) 0.2567(3) 0.5462(2) 0.0451(10) Uani 1 1 d . . .
O2 O 0.62982(13) 0.5902(3) 1.0435(2) 0.0499(11) Uani 1 1 d . . .
O3 O 0.42364(12) 0.2628(3) 0.9565(2) 0.0459(10) Uani 1 1 d . . .
O4 O 0.63638(11) 0.1671(2) 0.4185(2) 0.0404(9) Uani 1 1 d . . .
O5 O 0.69304(13) 0.1107(2) 0.3804(2) 0.0461(10) Uani 1 1 d . . .
O6 O 0.63260(13) -0.0861(3) 0.7321(2) 0.0455(10) Uani 1 1 d . . .
O7 O 0.68818(12) -0.1466(3) 0.6910(2) 0.0454(10) Uani 1 1 d . . .
O8 O 0.58618(13) 0.3267(3) 0.3851(3) 0.0490(10) Uani 1 1 d . . .
O9 O 0.60717(13) 0.2761(3) 0.2744(2) 0.0440(10) Uani 1 1 d . . .
O10 O 0.68353(12) 0.3343(3) 0.3958(2) 0.0442(10) Uani 1 1 d . . .
O11 O 0.70187(13) 0.3138(2) 0.2798(2) 0.0424(10) Uani 1 1 d . . .
O12 O 0.56659(14) 0.2905(3) 0.7929(2) 0.0561(12) Uani 1 1 d . . .
O13 O 0.5324(3) 1.0503(6) 0.7347(5) 0.059(3) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.030(3) 0.045(3) 0.058(3) 0.010(3) 0.016(3) 0.011(2)
C2 0.031(3) 0.056(4) 0.045(3) 0.006(3) 0.015(3) 0.008(3)
C3 0.036(3) 0.034(3) 0.049(3) 0.001(2) 0.009(3) 0.000(2)
C4 0.033(3) 0.054(4) 0.044(3) 0.006(3) 0.001(3) 0.025(3)
C5 0.028(3) 0.042(4) 0.039(3) -0.006(2) 0.006(2) 0.009(2)
C6 0.039(3) 0.048(4) 0.053(4) 0.021(3) 0.018(3) 0.018(3)
C7 0.041(3) 0.043(4) 0.053(3) 0.018(3) 0.015(3) 0.011(3)
C8 0.045(4) 0.040(4) 0.055(4) -0.002(3) 0.019(3) 0.011(3)
C9 0.043(4) 0.032(3) 0.053(3) 0.019(3) 0.017(3) 0.015(3)
C10 0.051(4) 0.044(4) 0.045(3) 0.005(3) 0.009(3) 0.019(3)
C11 0.037(3) 0.031(3) 0.068(4) 0.014(3) 0.012(3) 0.010(3)
C12 0.047(4) 0.036(4) 0.050(4) 0.021(3) 0.018(3) 0.003(3)
C13 0.046(3) 0.031(3) 0.045(3) 0.018(2) 0.016(3) 0.001(2)
C14 0.039(3) 0.040(3) 0.046(3) 0.011(3) 0.010(3) 0.005(3)
C15 0.042(4) 0.044(4) 0.056(4) -0.005(3) 0.011(3) 0.018(3)
C16 0.045(3) 0.031(3) 0.056(4) 0.017(3) -0.002(3) 0.007(3)
C17 0.049(4) 0.058(4) 0.050(4) -0.014(3) -0.023(3) 0.010(3)
C18 0.058(4) 0.046(4) 0.059(4) -0.025(3) -0.016(3) 0.012(3)
C19 0.045(3) 0.045(4) 0.043(3) 0.004(3) -0.002(3) -0.008(3)
C20 0.061(4) 0.045(4) 0.054(4) 0.004(3) -0.029(3) 0.009(3)
C21 0.048(4) 0.044(4) 0.052(4) 0.005(3) -0.017(3) 0.018(3)
C22 0.036(3) 0.050(4) 0.049(3) 0.009(3) 0.011(3) 0.008(3)
C23 0.045(4) 0.053(4) 0.051(4) 0.009(3) 0.019(3) 0.014(3)
C24 0.041(3) 0.040(3) 0.054(4) 0.009(3) 0.014(3) 0.015(3)
C25 0.032(3) 0.039(3) 0.052(3) -0.004(3) 0.006(3) 0.002(2)
C26 0.032(3) 0.039(3) 0.051(3) -0.011(3) 0.011(3) -0.002(2)
C27 0.039(3) 0.057(4) 0.047(3) 0.008(3) 0.012(3) 0.002(3)
C28 0.026(3) 0.035(3) 0.059(4) 0.010(3) -0.001(3) -0.009(2)
C29 0.027(3) 0.038(3) 0.056(3) 0.007(3) 0.003(3) -0.009(2)
C30 0.036(3) 0.038(3) 0.058(4) 0.013(3) 0.005(3) -0.006(3)
C31 0.022(3) 0.054(4) 0.054(3) 0.011(3) 0.000(2) 0.001(2)
C32 0.050(4) 0.030(3) 0.055(4) 0.012(3) -0.001(3) -0.009(3)
C33 0.038(3) 0.038(3) 0.052(3) 0.006(3) 0.004(3) 0.001(3)
C34 0.046(3) 0.024(3) 0.052(3) 0.005(2) 0.009(3) 0.003(2)
C35 0.034(3) 0.040(3) 0.037(3) -0.002(2) -0.009(2) 0.001(2)
C36 0.045(4) 0.041(4) 0.056(4) -0.007(3) -0.003(3) 0.006(3)
C37 0.043(3) 0.028(3) 0.059(4) 0.015(3) 0.002(3) 0.008(2)
C38 0.044(4) 0.053(4) 0.045(3) 0.020(3) -0.001(3) -0.008(3)
C39 0.039(3) 0.043(4) 0.058(4) 0.018(3) -0.006(3) -0.009(3)
C40 0.030(3) 0.031(3) 0.034(3) 0.007(2) -0.003(2) -0.001(2)
C41 0.047(4) 0.045(4) 0.041(3) 0.014(3) -0.004(3) -0.017(3)
C42 0.030(3) 0.040(3) 0.046(3) -0.001(2) 0.013(3) -0.011(2)
C43 0.042(3) 0.032(3) 0.042(3) 0.001(2) -0.021(2) -0.015(2)
C44 0.062(5) 0.064(5) 0.051(4) 0.008(3) -0.011(3) -0.007(4)
C45 0.063(5) 0.056(5) 0.050(4) 0.014(3) -0.010(3) -0.015(3)
C46 0.063(4) 0.044(4) 0.040(3) -0.005(3) -0.007(3) -0.002(3)
C47 0.059(4) 0.056(4) 0.046(4) -0.010(3) -0.007(3) 0.009(3)
C48 0.059(7) 0.051(6) 0.059(6) 0.000 -0.029(5) 0.000
Cd1 0.0328(2) 0.0325(2) 0.0488(2) -0.00361(18) -0.00326(18) -0.00434(17)
Cd2 0.0348(2) 0.0393(3) 0.0477(2) 0.01870(19) 0.01079(18) -0.00118(18)
N1 0.033(3) 0.039(3) 0.049(3) 0.014(2) 0.007(2) 0.010(2)
N2 0.045(3) 0.038(3) 0.043(3) -0.001(2) -0.009(2) -0.014(2)
N3 0.032(3) 0.044(3) 0.047(3) 0.008(2) 0.014(2) 0.005(2)
N4 0.044(3) 0.067(4) 0.049(3) 0.019(3) 0.014(2) 0.007(3)
N5 0.067(5) 0.053(5) 0.035(4) 0.000 0.015(3) 0.000
O1 0.038(2) 0.049(3) 0.048(2) 0.0119(19) -0.0077(18) -0.0175(19)
O2 0.043(2) 0.056(3) 0.051(3) -0.004(2) 0.015(2) 0.010(2)
O3 0.031(2) 0.052(3) 0.055(3) -0.013(2) 0.0066(17) 0.0121(19)
O4 0.030(2) 0.039(2) 0.052(2) 0.0125(18) -0.0080(17) -0.0061(17)
O5 0.046(3) 0.039(2) 0.054(2) 0.0053(19) 0.004(2) 0.0012(19)
O6 0.042(2) 0.041(2) 0.053(2) 0.0114(19) 0.0074(19) 0.0062(19)
O7 0.037(2) 0.053(3) 0.046(2) 0.0061(19) 0.0044(18) 0.0102(19)
O8 0.038(2) 0.053(3) 0.057(3) 0.007(2) 0.008(2) 0.014(2)
O9 0.044(2) 0.048(3) 0.041(2) -0.0118(18) -0.0155(18) 0.0090(19)
O10 0.040(2) 0.043(2) 0.049(2) 0.0150(19) 0.0128(18) -0.0044(18)
O11 0.044(2) 0.039(2) 0.044(2) 0.0004(17) -0.0055(18) -0.0090(17)
O12 0.047(3) 0.067(3) 0.054(3) 0.013(2) 0.015(2) -0.002(2)
O13 0.062(6) 0.059(6) 0.057(5) -0.033(5) -0.025(5) 0.011(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(8) . ?
C1 N1 1.393(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.396(8) . ?
C2 H2A 0.9300 . ?
C3 O1 1.285(7) . ?
C3 C4 1.401(8) . ?
C4 C5 1.368(8) . ?
C4 H4A 0.9300 . ?
C5 N1 1.397(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.482(8) . ?
C6 N1 1.532(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.378(9) . ?
C7 C12 1.380(10) . ?
C8 C9 1.374(8) . ?
C8 C14 1.500(9) . ?
C9 C10 1.443(10) . ?
C9 C22 1.563(8) . ?
C10 C11 1.420(9) . ?
C10 C15 1.515(8) . ?
C11 C12 1.338(9) . ?
C11 C16 1.536(9) . ?
C12 C13 1.586(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.429(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.384(8) . ?
C17 C18 1.412(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.343(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.264(9) . ?
C19 O2 1.315(8) . ?
C20 C21 1.425(9) . ?
C20 H20 0.9300 . ?
C21 N2 1.411(7) . ?
C21 H21 0.9300 . ?
C22 N3 1.526(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.341(8) . ?
C23 N3 1.367(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.433(8) . ?
C24 H24 0.9300 . ?
C25 O3 1.236(7) . ?
C25 C26 1.404(9) . ?
C26 C27 1.418(9) . ?
C26 H26 0.9300 . ?
C27 N3 1.313(7) . ?
C27 H27 0.9300 . ?
C28 O5 1.212(7) . ?
C28 O4 1.279(7) . ?
C28 C29 1.497(8) . ?
C28 Cd1 2.728(6) . ?
C29 C34 1.363(8) . ?
C29 C30 1.372(9) . ?
C30 C31 1.369(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(9) . ?
C32 C35 1.505(8) . ?
C33 C34 1.433(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O6 1.284(7) . ?
C35 O7 1.285(7) . ?
C36 O8 1.214(8) . ?
C36 O9 1.375(8) . ?
C36 C37 1.501(9) . ?
C37 C38 1.391(9) . ?
C37 C39 1.418(9) 4_655 ?
C38 C39 1.389(9) . ?
C38 H38 0.9300 . ?
C39 C37 1.418(9) 4_655 ?
C39 H39 0.9300 . ?
C40 O10 1.207(6) . ?
C40 O11 1.266(6) . ?
C40 C42 1.491(7) . ?
C41 C41 1.371(11) 2_665 ?
C41 C42 1.377(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.397(8) . ?
C43 C43 1.344(10) 2_665 ?
C43 H43 0.9300 . ?
C44 N4 1.469(9) . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H44A 0.9600 . ?
C45 N4 1.487(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O12 1.227(8) . ?
C46 N4 1.440(9) . ?
C46 H46 0.9300 . ?
C47 N5 1.481(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O13 1.276(12) . ?
C48 O13 1.276(12) 4_656 ?
C48 N5 1.422(13) . ?
C48 H48A 0.9600 . ?
Cd1 O9 2.204(4) . ?
Cd1 O11 2.242(4) . ?
Cd1 O7 2.287(4) 8 ?
Cd1 O5 2.381(4) . ?
Cd1 O4 2.417(4) . ?
Cd1 O6 2.492(4) 8 ?
Cd2 O8 2.192(4) . ?
Cd2 O1 2.217(4) . ?
Cd2 O3 2.259(4) 4_656 ?
Cd2 O2 2.260(5) 8_565 ?
Cd2 O10 2.294(4) . ?
Cd2 O4 2.376(4) . ?
N5 C47 1.481(7) 4_656 ?
O2 Cd2 2.260(5) 8_566 ?
O3 Cd2 2.259(4) 4_656 ?
O6 Cd1 2.492(4) 8_556 ?
O7 Cd1 2.287(4) 8_556 ?

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
C2 C1 N1 120.5(5) . . ?
C2 C1 H1A 119.7 . . ?
N1 C1 H1A 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
O1 C3 C2 122.6(5) . . ?
O1 C3 C4 118.1(5) . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 N1 120.8(5) . . ?
C4 C5 H5A 119.6 . . ?
N1 C5 H5A 119.6 . . ?
C7 C6 N1 112.3(5) . . ?
C7 C6 H6A 109.1 . . ?
N1 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 121.0(6) . . ?
C8 C7 C6 118.7(6) . . ?
C12 C7 C6 120.1(6) . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 C14 119.7(6) . . ?
C7 C8 C14 121.4(5) . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 C22 123.6(6) . . ?
C10 C9 C22 113.5(5) . . ?
C11 C10 C9 115.3(5) . . ?
C11 C10 C15 120.8(6) . . ?
C9 C10 C15 123.7(6) . . ?
C12 C11 C10 122.0(6) . . ?
C12 C11 C16 120.3(6) . . ?
C10 C11 C16 117.4(6) . . ?
C11 C12 C7 120.9(6) . . ?
C11 C12 C13 120.5(6) . . ?
C7 C12 C13 118.5(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C11 113.9(5) . . ?
N2 C16 H16A 108.8 . . ?
C11 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C11 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C18 117.7(6) . . ?
N2 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 122.8(6) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 O2 118.0(6) . . ?
C20 C19 C18 119.4(7) . . ?
O2 C19 C18 122.0(6) . . ?
C19 C20 C21 123.4(6) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
N2 C21 C20 117.5(6) . . ?
N2 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
N3 C22 C9 110.9(5) . . ?
N3 C22 H22A 109.5 . . ?
C9 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 N3 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
N3 C23 H23 119.6 . . ?
C23 C24 C25 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O3 C25 C26 119.7(5) . . ?
O3 C25 C24 124.8(6) . . ?
C26 C25 C24 115.5(5) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
N3 C27 C26 120.1(6) . . ?
N3 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O5 C28 O4 123.0(5) . . ?
O5 C28 C29 120.9(5) . . ?
O4 C28 C29 116.0(5) . . ?
O5 C28 Cd1 60.7(3) . . ?
O4 C28 Cd1 62.4(3) . . ?
C29 C28 Cd1 174.9(4) . . ?
C34 C29 C30 119.2(6) . . ?
C34 C29 C28 120.9(5) . . ?
C30 C29 C28 119.9(5) . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.8(6) . . ?
C31 C32 C35 120.7(6) . . ?
C33 C32 C35 117.4(6) . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C29 C34 C33 120.3(6) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
O6 C35 O7 118.4(5) . . ?
O6 C35 C32 121.8(5) . . ?
O7 C35 C32 119.8(5) . . ?
O8 C36 O9 121.2(6) . . ?
O8 C36 C37 129.3(6) . . ?
O9 C36 C37 109.2(5) . . ?
C38 C37 C39 121.9(6) . 4_655 ?
C38 C37 C36 110.8(5) . . ?
C39 C37 C36 127.3(6) 4_655 . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C37 117.9(6) . 4_655 ?
C38 C39 H39 121.0 . . ?
C37 C39 H39 121.0 4_655 . ?
O10 C40 O11 124.3(5) . . ?
O10 C40 C42 119.8(5) . . ?
O11 C40 C42 115.9(4) . . ?
C41 C41 C42 121.6(3) 2_665 . ?
C41 C41 H41 119.2 2_665 . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 116.6(5) . . ?
C41 C42 C40 121.4(5) . . ?
C43 C42 C40 122.0(5) . . ?
C43 C43 C42 121.7(3) 2_665 . ?
C43 C43 H43 119.1 2_665 . ?
C42 C43 H43 119.1 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O12 C46 N4 115.9(6) . . ?
O12 C46 H46 122.0 . . ?
N4 C46 H46 122.0 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 C48 O13 118.3(13) . 4_656 ?
O13 C48 N5 120.8(6) . . ?
O13 C48 N5 120.8(6) 4_656 . ?
O13 C48 H48A 119.1 . . ?
O13 C48 H48A 0.7 4_656 . ?
N5 C48 H48A 120.1 . . ?
O9 Cd1 O11 90.89(16) . . ?
O9 Cd1 O7 112.22(15) . 8 ?
O11 Cd1 O7 90.99(15) . 8 ?
O9 Cd1 O5 144.40(15) . . ?
O11 Cd1 O5 112.06(15) . . ?
O7 Cd1 O5 94.87(15) 8 . ?
O9 Cd1 O4 90.66(15) . . ?
O11 Cd1 O4 122.51(14) . . ?
O7 Cd1 O4 139.77(15) 8 . ?
O5 Cd1 O4 54.28(14) . . ?
O9 Cd1 O6 90.87(15) . 8 ?
O11 Cd1 O6 143.31(14) . 8 ?
O7 Cd1 O6 54.79(14) 8 8 ?
O5 Cd1 O6 86.27(15) . 8 ?
O4 Cd1 O6 94.10(14) . 8 ?
O9 Cd1 C28 118.34(17) . . ?
O11 Cd1 C28 121.16(15) . . ?
O7 Cd1 C28 117.53(18) 8 . ?
O5 Cd1 C28 26.34(15) . . ?
O4 Cd1 C28 27.95(15) . . ?
O6 Cd1 C28 89.62(16) 8 . ?
O8 Cd2 O1 170.58(16) . . ?
O8 Cd2 O3 86.15(15) . 4_656 ?
O1 Cd2 O3 100.20(14) . 4_656 ?
O8 Cd2 O2 101.93(17) . 8_565 ?
O1 Cd2 O2 85.82(17) . 8_565 ?
O3 Cd2 O2 83.38(16) 4_656 8_565 ?
O8 Cd2 O10 90.97(15) . . ?
O1 Cd2 O10 82.68(14) . . ?
O3 Cd2 O10 177.11(15) 4_656 . ?
O2 Cd2 O10 97.01(15) 8_565 . ?
O8 Cd2 O4 88.09(15) . . ?
O1 Cd2 O4 84.61(15) . . ?
O3 Cd2 O4 93.45(15) 4_656 . ?
O2 Cd2 O4 169.22(14) 8_565 . ?
O10 Cd2 O4 86.67(14) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 C6 115.7(4) . . ?
C5 N1 C6 125.0(5) . . ?
C17 N2 C21 118.4(6) . . ?
C17 N2 C16 117.1(5) . . ?
C21 N2 C16 124.4(5) . . ?
C27 N3 C23 121.6(5) . . ?
C27 N3 C22 115.3(5) . . ?
C23 N3 C22 122.9(5) . . ?
C46 N4 C44 121.8(6) . . ?
C46 N4 C45 114.0(5) . . ?
C44 N4 C45 124.0(5) . . ?
C48 N5 C47 113.0(4) . . ?
C48 N5 C47 113.0(4) . 4_656 ?
C47 N5 C47 134.0(9) . 4_656 ?
C3 O1 Cd2 135.5(4) . . ?
C19 O2 Cd2 137.7(4) . 8_566 ?
C25 O3 Cd2 137.0(4) . 4_656 ?
C28 O4 Cd2 126.3(4) . . ?
C28 O4 Cd1 89.7(3) . . ?
Cd2 O4 Cd1 98.97(14) . . ?
C28 O5 Cd1 93.0(4) . . ?
C35 O6 Cd1 88.7(3) . 8_556 ?
C35 O7 Cd1 98.1(3) . 8_556 ?
C36 O8 Cd2 138.8(4) . . ?
C36 O9 Cd1 131.3(4) . . ?
C40 O10 Cd2 161.2(4) . . ?
C40 O11 Cd1 107.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.3(10) . . . . ?
C1 C2 C3 O1 -172.7(6) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
O1 C3 C4 C5 172.0(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C3 C4 C5 N1 1.7(10) . . . . ?
N1 C6 C7 C8 102.5(7) . . . . ?
N1 C6 C7 C12 -83.2(7) . . . . ?
C12 C7 C8 C9 -1.8(9) . . . . ?
C6 C7 C8 C9 172.4(5) . . . . ?
C12 C7 C8 C14 -179.6(6) . . . . ?
C6 C7 C8 C14 -5.3(9) . . . . ?
C7 C8 C9 C10 -0.9(9) . . . . ?
C14 C8 C9 C10 176.9(5) . . . . ?
C7 C8 C9 C22 -167.6(6) . . . . ?
C14 C8 C9 C22 10.2(9) . . . . ?
C8 C9 C10 C11 3.7(8) . . . . ?
C22 C9 C10 C11 171.7(5) . . . . ?
C8 C9 C10 C15 178.7(6) . . . . ?
C22 C9 C10 C15 -13.3(8) . . . . ?
C9 C10 C11 C12 -4.2(8) . . . . ?
C15 C10 C11 C12 -179.3(6) . . . . ?
C9 C10 C11 C16 -177.5(5) . . . . ?
C15 C10 C11 C16 7.4(8) . . . . ?
C10 C11 C12 C7 1.8(9) . . . . ?
C16 C11 C12 C7 174.9(5) . . . . ?
C10 C11 C12 C13 179.1(5) . . . . ?
C16 C11 C12 C13 -7.9(8) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
C6 C7 C12 C11 -172.7(5) . . . . ?
C8 C7 C12 C13 -175.9(5) . . . . ?
C6 C7 C12 C13 9.9(8) . . . . ?
C12 C11 C16 N2 108.7(6) . . . . ?
C10 C11 C16 N2 -77.9(7) . . . . ?
N2 C17 C18 C19 3.7(11) . . . . ?
C17 C18 C19 C20 0.4(11) . . . . ?
C17 C18 C19 O2 171.2(7) . . . . ?
O2 C19 C20 C21 -179.0(6) . . . . ?
C18 C19 C20 C21 -7.9(12) . . . . ?
C19 C20 C21 N2 10.9(11) . . . . ?
C8 C9 C22 N3 -107.1(7) . . . . ?
C10 C9 C22 N3 85.2(6) . . . . ?
N3 C23 C24 C25 -2.2(11) . . . . ?
C23 C24 C25 O3 -177.3(7) . . . . ?
C23 C24 C25 C26 1.9(10) . . . . ?
O3 C25 C26 C27 178.3(6) . . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 N3 0.2(10) . . . . ?
O5 C28 C29 C34 -176.7(6) . . . . ?
O4 C28 C29 C34 0.0(9) . . . . ?
Cd1 C28 C29 C34 -70(5) . . . . ?
O5 C28 C29 C30 2.7(9) . . . . ?
O4 C28 C29 C30 179.4(6) . . . . ?
Cd1 C28 C29 C30 110(5) . . . . ?
C34 C29 C30 C31 2.6(10) . . . . ?
C28 C29 C30 C31 -176.8(6) . . . . ?
C29 C30 C31 C32 -2.4(10) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
C30 C31 C32 C35 177.6(6) . . . . ?
C31 C32 C33 C34 1.4(10) . . . . ?
C35 C32 C33 C34 -175.9(5) . . . . ?
C30 C29 C34 C33 -0.7(9) . . . . ?
C28 C29 C34 C33 178.7(6) . . . . ?
C32 C33 C34 C29 -1.2(9) . . . . ?
C31 C32 C35 O6 177.4(6) . . . . ?
C33 C32 C35 O6 -5.2(9) . . . . ?
C31 C32 C35 O7 -0.3(9) . . . . ?
C33 C32 C35 O7 177.1(6) . . . . ?
O8 C36 C37 C38 -25.2(10) . . . . ?
O9 C36 C37 C38 161.5(5) . . . . ?
O8 C36 C37 C39 157.5(7) . . . 4_655 ?
O9 C36 C37 C39 -15.8(9) . . . 4_655 ?
C39 C37 C38 C39 9.8(8) 4_655 . . . ?
C36 C37 C38 C39 -167.7(6) . . . . ?
C37 C38 C39 C37 -8.7(8) . . . 4_655 ?
C41 C41 C42 C43 -0.6(12) 2_665 . . . ?
C41 C41 C42 C40 -179.9(7) 2_665 . . . ?
O10 C40 C42 C41 19.3(9) . . . . ?
O11 C40 C42 C41 -163.6(6) . . . . ?
O10 C40 C42 C43 -160.0(6) . . . . ?
O11 C40 C42 C43 17.1(8) . . . . ?
C41 C42 C43 C43 -0.4(11) . . . 2_665 ?
C40 C42 C43 C43 178.9(7) . . . 2_665 ?
O5 C28 Cd1 O9 173.1(3) . . . . ?
O4 C28 Cd1 O9 -8.7(4) . . . . ?
C29 C28 Cd1 O9 63(5) . . . . ?
O5 C28 Cd1 O11 -76.6(4) . . . . ?
O4 C28 Cd1 O11 101.6(3) . . . . ?
C29 C28 Cd1 O11 174(5) . . . . ?
O5 C28 Cd1 O7 33.2(4) . . . 8 ?
O4 C28 Cd1 O7 -148.7(3) . . . 8 ?
C29 C28 Cd1 O7 -77(5) . . . 8 ?
O4 C28 Cd1 O5 178.1(6) . . . . ?
C29 C28 Cd1 O5 -110(5) . . . . ?
O5 C28 Cd1 O4 -178.1(6) . . . . ?
C29 C28 Cd1 O4 72(5) . . . . ?
O5 C28 Cd1 O6 82.3(3) . . . 8 ?
O4 C28 Cd1 O6 -99.5(3) . . . 8 ?
C29 C28 Cd1 O6 -27(5) . . . 8 ?
C2 C1 N1 C5 -0.2(9) . . . . ?
C2 C1 N1 C6 174.3(6) . . . . ?
C4 C5 N1 C1 -0.8(9) . . . . ?
C4 C5 N1 C6 -174.8(6) . . . . ?
C7 C6 N1 C1 146.1(6) . . . . ?
C7 C6 N1 C5 -39.7(9) . . . . ?
C18 C17 N2 C21 -0.4(9) . . . . ?
C18 C17 N2 C16 176.1(6) . . . . ?
C20 C21 N2 C17 -6.1(9) . . . . ?
C20 C21 N2 C16 177.6(6) . . . . ?
C11 C16 N2 C17 149.2(6) . . . . ?
C11 C16 N2 C21 -34.5(8) . . . . ?
C26 C27 N3 C23 -0.4(10) . . . . ?
C26 C27 N3 C22 -175.1(6) . . . . ?
C24 C23 N3 C27 1.5(11) . . . . ?
C24 C23 N3 C22 175.8(6) . . . . ?
C9 C22 N3 C27 -162.2(6) . . . . ?
C9 C22 N3 C23 23.2(9) . . . . ?
O12 C46 N4 C44 -148.4(7) . . . . ?
O12 C46 N4 C45 26.4(9) . . . . ?
O13 C48 N5 C47 17.0(5) . . . . ?
O13 C48 N5 C47 -163.0(5) 4_656 . . . ?
O13 C48 N5 C47 -163.0(5) . . . 4_656 ?
O13 C48 N5 C47 17.0(5) 4_656 . . 4_656 ?
C2 C3 O1 Cd2 159.4(5) . . . . ?
C4 C3 O1 Cd2 -14.0(9) . . . . ?
O8 Cd2 O1 C3 -136.1(9) . . . . ?
O3 Cd2 O1 C3 -4.2(6) 4_656 . . . ?
O2 Cd2 O1 C3 78.3(6) 8_565 . . . ?
O10 Cd2 O1 C3 175.9(6) . . . . ?
O4 Cd2 O1 C3 -96.8(6) . . . . ?
C20 C19 O2 Cd2 -54.6(9) . . . 8_566 ?
C18 C19 O2 Cd2 134.5(6) . . . 8_566 ?
C26 C25 O3 Cd2 28.4(9) . . . 4_656 ?
C24 C25 O3 Cd2 -152.5(5) . . . 4_656 ?
O5 C28 O4 Cd2 -99.0(6) . . . . ?
C29 C28 O4 Cd2 84.4(6) . . . . ?
Cd1 C28 O4 Cd2 -100.9(3) . . . . ?
O5 C28 O4 Cd1 1.9(6) . . . . ?
C29 C28 O4 Cd1 -174.7(5) . . . . ?
O8 Cd2 O4 C28 158.7(5) . . . . ?
O1 Cd2 O4 C28 -15.4(4) . . . . ?
O3 Cd2 O4 C28 -115.3(4) 4_656 . . . ?
O2 Cd2 O4 C28 -42.8(10) 8_565 . . . ?
O10 Cd2 O4 C28 67.6(4) . . . . ?
O8 Cd2 O4 Cd1 62.45(15) . . . . ?
O1 Cd2 O4 Cd1 -111.59(14) . . . . ?
O3 Cd2 O4 Cd1 148.47(14) 4_656 . . . ?
O2 Cd2 O4 Cd1 -139.0(7) 8_565 . . . ?
O10 Cd2 O4 Cd1 -28.64(14) . . . . ?
O9 Cd1 O4 C28 172.3(3) . . . . ?
O11 Cd1 O4 C28 -96.2(4) . . . . ?
O7 Cd1 O4 C28 45.5(4) 8 . . . ?
O5 Cd1 O4 C28 -1.0(3) . . . . ?
O6 Cd1 O4 C28 81.4(3) 8 . . . ?
O9 Cd1 O4 Cd2 -60.87(15) . . . . ?
O11 Cd1 O4 Cd2 30.6(2) . . . . ?
O7 Cd1 O4 Cd2 172.31(16) 8 . . . ?
O5 Cd1 O4 Cd2 125.8(2) . . . . ?
O6 Cd1 O4 Cd2 -151.79(14) 8 . . . ?
C28 Cd1 O4 Cd2 126.8(4) . . . . ?
O4 C28 O5 Cd1 -2.0(6) . . . . ?
C29 C28 O5 Cd1 174.5(5) . . . . ?
O9 Cd1 O5 C28 -10.4(5) . . . . ?
O11 Cd1 O5 C28 116.1(4) . . . . ?
O7 Cd1 O5 C28 -150.9(4) 8 . . . ?
O4 Cd1 O5 C28 1.1(3) . . . . ?
O6 Cd1 O5 C28 -96.7(4) 8 . . . ?
O7 C35 O6 Cd1 -2.2(5) . . . 8_556 ?
C32 C35 O6 Cd1 -180.0(5) . . . 8_556 ?
O6 C35 O7 Cd1 2.5(6) . . . 8_556 ?
C32 C35 O7 Cd1 -179.8(4) . . . 8_556 ?
O9 C36 O8 Cd2 -27.6(11) . . . . ?
C37 C36 O8 Cd2 159.9(5) . . . . ?
O1 Cd2 O8 C36 12.9(15) . . . . ?
O3 Cd2 O8 C36 -119.9(7) 4_656 . . . ?
O2 Cd2 O8 C36 157.7(7) 8_565 . . . ?
O10 Cd2 O8 C36 60.3(7) . . . . ?
O4 Cd2 O8 C36 -26.3(7) . . . . ?
O8 C36 O9 Cd1 31.3(9) . . . . ?
C37 C36 O9 Cd1 -154.7(4) . . . . ?
O11 Cd1 O9 C36 -103.9(5) . . . . ?
O7 Cd1 O9 C36 164.7(5) 8 . . . ?
O5 Cd1 O9 C36 27.9(6) . . . . ?
O4 Cd1 O9 C36 18.6(5) . . . . ?
O6 Cd1 O9 C36 112.7(5) 8 . . . ?
C28 Cd1 O9 C36 22.7(6) . . . . ?
O11 C40 O10 Cd2 -50.2(16) . . . . ?
C42 C40 O10 Cd2 126.6(11) . . . . ?
O8 Cd2 O10 C40 -13.5(13) . . . . ?
O1 Cd2 O10 C40 159.5(13) . . . . ?
O3 Cd2 O10 C40 -18(4) 4_656 . . . ?
O2 Cd2 O10 C40 -115.7(13) 8_565 . . . ?
O4 Cd2 O10 C40 74.5(13) . . . . ?
O10 C40 O11 Cd1 -2.7(7) . . . . ?
C42 C40 O11 Cd1 -179.6(4) . . . . ?
O9 Cd1 O11 C40 83.5(4) . . . . ?
O7 Cd1 O11 C40 -164.3(4) 8 . . . ?
O5 Cd1 O11 C40 -68.6(4) . . . . ?
O4 Cd1 O11 C40 -7.9(4) . . . . ?
O6 Cd1 O11 C40 176.1(3) 8 . . . ?
C28 Cd1 O11 C40 -40.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.103