# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525001'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex1
_chemical_name_common            {D-Gln@TMeQ[6]}.Cl.11H2O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H77 Cl N26 O26'
_chemical_formula_weight         1433.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.3102(19)
_cell_length_b                   17.025(2)
_cell_length_c                   14.896(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.860(4)
_cell_angle_gamma                90.00
_cell_volume                     3194.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1421
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      14.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22578
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6211
_reflns_number_gt                3077
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin
;

_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)+(0.1910P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 4797 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_number_reflns         6211
_refine_ls_number_parameters     885
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.3059
_refine_ls_wR_factor_gt          0.2487
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.6271(7) 0.0918(6) -0.3702(8) 0.047(3) Uani 1 1 d . . .
H1 H 0.6102 0.0550 -0.4237 0.056 Uiso 1 1 calc R . .
C2 C 0.3584(8) 0.1561(6) -0.4398(8) 0.048(3) Uani 1 1 d . . .
H2 H 0.3388 0.1193 -0.4932 0.057 Uiso 1 1 calc R . .
C3 C 0.2587(7) 0.2047(6) -0.4375(8) 0.047(3) Uani 1 1 d . . .
H3 H 0.1934 0.1881 -0.4867 0.056 Uiso 1 1 calc R . .
C4 C 0.1508(8) 0.3613(6) -0.3162(8) 0.046(3) Uani 1 1 d . . .
C5 C 0.1818(8) 0.4219(6) -0.2326(8) 0.046(3) Uani 1 1 d . . .
C6 C 0.4096(7) 0.4946(5) -0.0235(8) 0.043(3) Uani 1 1 d . . .
H6 H 0.3705 0.5343 -0.0005 0.052 Uiso 1 1 calc R . .
C7 C 0.5279(8) 0.4875(6) 0.0390(7) 0.046(3) Uani 1 1 d . . .
H7 H 0.5457 0.5263 0.0903 0.055 Uiso 1 1 calc R . .
C8 C 0.7953(7) 0.4179(6) 0.1184(7) 0.043(3) Uani 1 1 d . . .
H8 H 0.8177 0.4553 0.1713 0.051 Uiso 1 1 calc R . .
C9 C 0.8863(7) 0.3636(6) 0.1157(7) 0.041(2) Uani 1 1 d . . .
H9 H 0.9495 0.3720 0.1711 0.049 Uiso 1 1 calc R . .
C10 C 0.9999(8) 0.2058(6) -0.0054(8) 0.046(3) Uani 1 1 d . . .
C11 C 0.9689(7) 0.1525(6) -0.0959(7) 0.043(3) Uani 1 1 d . . .
C12 C 0.7466(8) 0.0877(7) -0.3093(7) 0.049(3) Uani 1 1 d . . .
H12 H 0.7854 0.0511 -0.3367 0.059 Uiso 1 1 calc R . .
C13 C 0.6266(8) 0.3866(8) 0.1566(8) 0.056(3) Uani 1 1 d . . .
H13A H 0.6472 0.4299 0.2010 0.067 Uiso 1 1 calc R . .
H13B H 0.6049 0.3433 0.1885 0.067 Uiso 1 1 calc R . .
C14 C 0.7488(7) 0.2861(7) 0.1316(6) 0.041(2) Uani 1 1 d . . .
C15 C 0.9103(8) 0.2154(6) 0.1269(8) 0.047(3) Uani 1 1 d . . .
H15A H 0.8809 0.1750 0.1569 0.057 Uiso 1 1 calc R . .
H15B H 0.9810 0.2275 0.1691 0.057 Uiso 1 1 calc R . .
C16 C 0.8614(8) 0.1209(6) -0.0021(8) 0.046(3) Uani 1 1 d . . .
C17 C 0.8358(8) 0.0358(6) -0.1416(8) 0.044(3) Uani 1 1 d . . .
H17A H 0.8151 -0.0033 -0.1036 0.053 Uiso 1 1 calc R . .
H17B H 0.8860 0.0114 -0.1679 0.053 Uiso 1 1 calc R . .
C18 C 0.6387(8) 0.0446(6) -0.2212(8) 0.043(3) Uani 1 1 d . . .
C19 C 0.4626(8) 0.0485(6) -0.3328(8) 0.049(3) Uani 1 1 d . . .
H19A H 0.4499 0.0155 -0.2846 0.059 Uiso 1 1 calc R . .
H19B H 0.4479 0.0174 -0.3902 0.059 Uiso 1 1 calc R . .
C20 C 0.3267(8) 0.1304(6) -0.2993(8) 0.048(3) Uani 1 1 d . . .
C21 C 0.1677(8) 0.2078(6) -0.3161(8) 0.049(3) Uani 1 1 d . . .
H21A H 0.1585 0.1680 -0.2728 0.059 Uiso 1 1 calc R . .
H21B H 0.1052 0.2069 -0.3721 0.059 Uiso 1 1 calc R . .
C22 C 0.2174(8) 0.2928(7) -0.1736(8) 0.048(3) Uani 1 1 d . . .
C23 C 0.4422(8) 0.3703(7) 0.0470(7) 0.047(3) Uani 1 1 d . . .
C24 C 0.8941(7) 0.1869(6) -0.2755(8) 0.049(3) Uani 1 1 d . . .
H24A H 0.9071 0.2312 -0.3112 0.059 Uiso 1 1 calc R . .
H24B H 0.9365 0.1431 -0.2845 0.059 Uiso 1 1 calc R . .
C25 C 0.7095(7) 0.2128(6) -0.3710(7) 0.041(3) Uani 1 1 d . . .
C26 C 0.5248(7) 0.1983(7) -0.4789(7) 0.044(3) Uani 1 1 d . . .
H26A H 0.5073 0.1581 -0.5276 0.053 Uiso 1 1 calc R . .
H26B H 0.5447 0.2452 -0.5060 0.053 Uiso 1 1 calc R . .
C27 C 0.3839(8) 0.2901(7) -0.4673(7) 0.048(3) Uani 1 1 d . . .
C28 C 0.2183(8) 0.3513(6) -0.4629(8) 0.048(3) Uani 1 1 d . . .
H28A H 0.1468 0.3352 -0.4992 0.058 Uiso 1 1 calc R . .
H28B H 0.2400 0.3917 -0.4988 0.058 Uiso 1 1 calc R . .
C29 C 0.2838(8) 0.4453(6) -0.3312(8) 0.050(3) Uani 1 1 d . . .
C30 C 0.3247(8) 0.5342(6) -0.1960(8) 0.051(3) Uani 1 1 d . . .
H30A H 0.3475 0.5685 -0.2378 0.062 Uiso 1 1 calc R . .
H30B H 0.2758 0.5635 -0.1727 0.062 Uiso 1 1 calc R . .
C31 C 0.5180(8) 0.5231(6) -0.1163(8) 0.043(3) Uani 1 1 d . . .
C32 C 0.6949(8) 0.5245(6) 0.0050(8) 0.050(3) Uani 1 1 d . . .
H32A H 0.7096 0.5557 -0.0439 0.060 Uiso 1 1 calc R . .
H32B H 0.7094 0.5570 0.0613 0.060 Uiso 1 1 calc R . .
C33 C 0.8374(7) 0.4406(6) -0.0201(7) 0.039(2) Uani 1 1 d . . .
C34 C 0.9971(8) 0.3597(6) 0.0011(8) 0.043(2) Uani 1 1 d . . .
H34A H 1.0146 0.3997 -0.0377 0.052 Uiso 1 1 calc R . .
H34B H 1.0577 0.3539 0.0583 0.052 Uiso 1 1 calc R . .
C35 C 0.9410(7) 0.2823(6) -0.1456(7) 0.043(2) Uani 1 1 d . . .
C36 C 0.0309(8) 0.3653(8) -0.3796(8) 0.058(3) Uani 1 1 d . . .
H36A H 0.0165 0.4156 -0.4103 0.086 Uiso 1 1 calc R . .
H36B H -0.0134 0.3583 -0.3406 0.086 Uiso 1 1 calc R . .
H36C H 0.0164 0.3246 -0.4266 0.086 Uiso 1 1 calc R . .
C37 C 0.0954(7) 0.4781(7) -0.2262(7) 0.048(3) Uani 1 1 d . . .
H37A H 0.0753 0.5119 -0.2807 0.073 Uiso 1 1 calc R . .
H37B H 0.1216 0.5092 -0.1697 0.073 Uiso 1 1 calc R . .
H37C H 0.0347 0.4485 -0.2242 0.073 Uiso 1 1 calc R . .
C38 C 1.0571(8) 0.1045(7) -0.1107(9) 0.056(3) Uani 1 1 d . . .
H38A H 1.0854 0.0697 -0.0578 0.085 Uiso 1 1 calc R . .
H38B H 1.1122 0.1388 -0.1159 0.085 Uiso 1 1 calc R . .
H38C H 1.0299 0.0743 -0.1679 0.085 Uiso 1 1 calc R . .
C39 C 1.1084(8) 0.1978(7) 0.0617(9) 0.054(3) Uani 1 1 d . . .
H39A H 1.1177 0.1459 0.0884 0.080 Uiso 1 1 calc R . .
H39B H 1.1193 0.2359 0.1115 0.080 Uiso 1 1 calc R . .
H39C H 1.1587 0.2064 0.0289 0.080 Uiso 1 1 calc R . .
C40 C 0.5604(12) 0.2845(11) -0.1636(12) 0.097(5) Uani 1 1 d . . .
C41 C 0.6369(12) 0.3395(8) -0.1821(9) 0.078(4) Uani 1 1 d . . .
H41A H 0.6972 0.3105 -0.1878 0.094 Uiso 1 1 calc R . .
H41B H 0.6625 0.3756 -0.1292 0.094 Uiso 1 1 calc R . .
C42 C 0.5847(12) 0.3859(9) -0.2736(9) 0.085(5) Uani 1 1 d . . .
H42A H 0.5669 0.3493 -0.3263 0.102 Uiso 1 1 calc R . .
H42B H 0.5187 0.4078 -0.2704 0.102 Uiso 1 1 calc R . .
C43 C 0.6490(10) 0.4512(8) -0.2947(7) 0.079(4) Uani 1 1 d D . .
H43 H 0.6576 0.4907 -0.2449 0.095 Uiso 1 1 calc R . .
C44 C 0.5887(11) 0.4903(9) -0.3872(8) 0.134(8) Uani 1 1 d D . .
C45 C 0.2593(8) 0.3956(7) -0.0518(8) 0.048(3) Uani 1 1 d . . .
H45A H 0.2206 0.4421 -0.0444 0.058 Uiso 1 1 calc R . .
H45B H 0.2464 0.3551 -0.0110 0.058 Uiso 1 1 calc R . .
N1 N 0.5366(7) 0.4108(5) 0.0754(6) 0.048(2) Uani 1 1 d . . .
N2 N 0.3705(6) 0.4138(5) -0.0194(6) 0.042(2) Uani 1 1 d . . .
N3 N 0.7179(6) 0.3622(5) 0.1297(6) 0.042(2) Uani 1 1 d . . .
N4 N 0.8450(6) 0.2853(5) 0.1155(6) 0.045(2) Uani 1 1 d . . .
N5 N 0.9189(6) 0.1843(5) 0.0379(6) 0.042(2) Uani 1 1 d . . .
N6 N 0.8878(7) 0.1000(5) -0.0811(7) 0.049(2) Uani 1 1 d . . .
N7 N 0.7422(6) 0.0597(5) -0.2193(6) 0.048(2) Uani 1 1 d . . .
N8 N 0.5719(6) 0.0707(5) -0.3022(7) 0.049(2) Uani 1 1 d . . .
N9 N 0.3893(7) 0.1142(5) -0.3514(6) 0.048(2) Uani 1 1 d . . .
N10 N 0.2567(6) 0.1880(5) -0.3428(6) 0.044(2) Uani 1 1 d . . .
N11 N 0.1747(7) 0.2864(5) -0.2695(6) 0.051(2) Uani 1 1 d . . .
N12 N 0.2164(6) 0.3692(5) -0.1494(6) 0.049(2) Uani 1 1 d . . .
N13 N 0.4304(6) 0.2155(6) -0.4531(7) 0.052(2) Uani 1 1 d . . .
N14 N 0.2884(6) 0.2850(5) -0.4511(6) 0.049(2) Uani 1 1 d . . .
N15 N 0.2182(6) 0.3839(5) -0.3727(6) 0.047(2) Uani 1 1 d . . .
N16 N 0.2697(6) 0.4672(5) -0.2499(6) 0.043(2) Uani 1 1 d . . .
N17 N 0.4156(6) 0.5123(5) -0.1171(6) 0.042(2) Uani 1 1 d . . .
N18 N 0.5838(6) 0.5031(5) -0.0269(6) 0.043(2) Uani 1 1 d . . .
N19 N 0.7653(6) 0.4575(5) 0.0265(6) 0.043(2) Uani 1 1 d . . .
N20 N 0.9060(6) 0.3865(5) 0.0277(6) 0.046(2) Uani 1 1 d . . .
N21 N 0.9800(6) 0.2862(5) -0.0501(6) 0.044(2) Uani 1 1 d . . .
N22 N 0.9270(6) 0.2074(5) -0.1742(6) 0.040(2) Uani 1 1 d . . .
N23 N 0.7815(7) 0.1656(5) -0.3119(6) 0.047(2) Uani 1 1 d . . .
N24 N 0.6138(6) 0.1726(5) -0.4021(6) 0.047(2) Uani 1 1 d . . .
N25 N 0.6070(8) 0.2340(8) -0.0953(9) 0.094(4) Uani 1 1 d . . .
H25A H 0.5692 0.2045 -0.0720 0.113 Uiso 1 1 calc R . .
H25B H 0.6751 0.2307 -0.0743 0.113 Uiso 1 1 calc R . .
N26 N 0.7584(8) 0.4285(7) -0.2922(8) 0.080(3) Uani 1 1 d . . .
H26C H 0.7921 0.4055 -0.2370 0.120 Uiso 1 1 calc R . .
H26D H 0.7939 0.4712 -0.2988 0.120 Uiso 1 1 calc R . .
H26E H 0.7542 0.3952 -0.3394 0.120 Uiso 1 1 calc R . .
O1 O 0.3463(6) 0.4759(5) -0.3667(5) 0.060(2) Uani 1 1 d . . .
O2 O 0.5472(6) 0.5485(5) -0.1802(6) 0.058(2) Uani 1 1 d . . .
O3 O 0.4251(6) 0.3482(4) -0.4858(5) 0.054(2) Uani 1 1 d . . .
O4 O 0.7217(6) 0.2794(4) -0.3942(5) 0.0515(19) Uani 1 1 d . . .
O5 O 0.8397(6) 0.4740(5) -0.0919(6) 0.057(2) Uani 1 1 d . . .
O6 O 0.9212(6) 0.3408(4) -0.1979(5) 0.054(2) Uani 1 1 d . . .
O7 O 0.7032(6) 0.2286(5) 0.1482(6) 0.063(2) Uani 1 1 d . . .
O8 O 0.7963(6) 0.0865(5) 0.0250(5) 0.0530(19) Uani 1 1 d . . .
O9 O 0.6172(6) 0.0133(5) -0.1565(6) 0.062(2) Uani 1 1 d . . .
O10 O 0.4266(6) 0.3055(4) 0.0764(5) 0.0504(19) Uani 1 1 d . . .
O11 O 0.3299(6) 0.0973(5) -0.2242(6) 0.057(2) Uani 1 1 d . . .
O12 O 0.2404(6) 0.2388(5) -0.1163(5) 0.053(2) Uani 1 1 d . . .
O13 O 0.5170(9) 0.5371(10) -0.3863(11) 0.254(10) Uani 1 1 d D . .
O14 O 0.6314(11) 0.4851(8) -0.4505(8) 0.168(7) Uani 1 1 d D . .
H14A H 0.6930 0.5052 -0.4291 0.201 Uiso 1 1 d R . .
O15 O 0.4612(11) 0.2905(9) -0.1954(10) 0.147(6) Uani 1 1 d . . .
O1W O 0.2765(10) 0.6187(8) -0.4573(8) 0.115(4) Uani 1 1 d . . .
O2W O 0.3634(11) 0.7214(7) -0.3103(9) 0.117(4) Uani 1 1 d . . .
O3W O 0.4575(7) 0.1729(5) -0.0276(6) 0.074(2) Uani 1 1 d . . .
Cl1 Cl 1.0129(4) 0.4818(5) 0.3381(3) 0.1146(16) Uani 1 1 d . . .
O5W O 1.1512(8) 0.3558(9) 0.2691(8) 0.124(5) Uani 1 1 d . . .
O6W O 0.8215(12) 0.5073(9) -0.5581(13) 0.172(6) Uani 1 1 d . . .
O7W O 0.372(2) 0.3996(11) -0.6701(16) 0.241(11) Uani 1 1 d . . .
O8W O 0.7439(14) 0.3438(12) -0.5693(10) 0.174(7) Uani 1 1 d . . .
O9W O 0.247(4) 0.1971(14) -0.6721(11) 0.49(3) Uani 1 1 d . . .
O10W O 0.9061(18) 0.3220(13) -0.6473(11) 0.205(9) Uani 1 1 d . . .
O11W O 0.8567(12) 0.5592(11) -0.3590(17) 0.216(9) Uani 1 1 d . . .
O4W O -0.0579(14) 0.1151(19) -0.4845(13) 0.222(11) Uani 1 1 d . . .


_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 N24 1.447(14) . ?
C1 N8 1.475(14) . ?
C1 C12 1.557(14) . ?
C2 N9 1.436(14) . ?
C2 N13 1.450(14) . ?
C2 C3 1.574(14) . ?
C3 N10 1.447(14) . ?
C3 N14 1.456(13) . ?
C4 N11 1.437(14) . ?
C4 N15 1.467(14) . ?
C4 C5 1.566(15) . ?
C4 C36 1.571(14) . ?
C5 N12 1.477(13) . ?
C5 N16 1.492(13) . ?
C5 C37 1.523(14) . ?
C6 N17 1.454(13) . ?
C6 N2 1.480(13) . ?
C6 C7 1.553(14) . ?
C7 N1 1.404(14) . ?
C7 N18 1.437(13) . ?
C8 N3 1.449(13) . ?
C8 N19 1.462(13) . ?
C8 C9 1.535(14) . ?
C9 N4 1.443(13) . ?
C9 N20 1.470(13) . ?
C10 N5 1.471(14) . ?
C10 C39 1.473(15) . ?
C10 N21 1.508(13) . ?
C10 C11 1.565(15) . ?
C11 N22 1.457(13) . ?
C11 N6 1.473(13) . ?
C11 C38 1.504(15) . ?
C12 N23 1.410(14) . ?
C12 N7 1.441(14) . ?
C13 N3 1.458(13) . ?
C13 N1 1.460(13) . ?
C14 O7 1.219(13) . ?
C14 N3 1.358(13) . ?
C14 N4 1.377(12) . ?
C15 N4 1.450(13) . ?
C15 N5 1.466(14) . ?
C16 O8 1.218(13) . ?
C16 N5 1.346(13) . ?
C16 N6 1.378(14) . ?
C17 N6 1.443(13) . ?
C17 N7 1.457(12) . ?
C18 O9 1.214(12) . ?
C18 N8 1.323(13) . ?
C18 N7 1.393(13) . ?
C19 N8 1.427(13) . ?
C19 N9 1.451(13) . ?
C20 O11 1.240(13) . ?
C20 N9 1.338(14) . ?
C20 N10 1.364(13) . ?
C21 N10 1.407(13) . ?
C21 N11 1.496(14) . ?
C22 O12 1.223(12) . ?
C22 N12 1.352(14) . ?
C22 N11 1.361(14) . ?
C23 O10 1.228(13) . ?
C23 N2 1.353(13) . ?
C23 N1 1.374(13) . ?
C24 N23 1.466(12) . ?
C24 N22 1.472(14) . ?
C25 O4 1.212(12) . ?
C25 N23 1.338(13) . ?
C25 N24 1.388(13) . ?
C26 N24 1.423(12) . ?
C26 N13 1.456(13) . ?
C27 O3 1.205(13) . ?
C27 N14 1.372(13) . ?
C27 N13 1.399(14) . ?
C28 N14 1.437(14) . ?
C28 N15 1.454(14) . ?
C29 O1 1.236(13) . ?
C29 N16 1.338(14) . ?
C29 N15 1.374(13) . ?
C30 N17 1.437(13) . ?
C30 N16 1.449(13) . ?
C31 O2 1.218(13) . ?
C31 N17 1.372(12) . ?
C31 N18 1.379(13) . ?
C32 N19 1.446(13) . ?
C32 N18 1.445(12) . ?
C33 O5 1.221(12) . ?
C33 N20 1.329(13) . ?
C33 N19 1.384(13) . ?
C34 N21 1.444(13) . ?
C34 N20 1.465(13) . ?
C35 O6 1.240(12) . ?
C35 N22 1.338(13) . ?
C35 N21 1.348(12) . ?
C40 O15 1.254(19) . ?
C40 N25 1.323(19) . ?
C40 C41 1.47(2) . ?
C41 C42 1.533(18) . ?
C42 C43 1.50(2) . ?
C43 N26 1.495(17) . ?
C43 C44 1.508(9) . ?
C44 O13 1.247(9) . ?
C44 O14 1.251(9) . ?
C45 N2 1.434(12) . ?
C45 N12 1.451(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
N24 C1 N8 114.9(9) . . ?
N24 C1 C12 103.1(8) . . ?
N8 C1 C12 103.3(8) . . ?
N9 C2 N13 117.8(8) . . ?
N9 C2 C3 103.5(9) . . ?
N13 C2 C3 103.7(8) . . ?
N10 C3 N14 114.3(9) . . ?
N10 C3 C2 101.5(8) . . ?
N14 C3 C2 102.8(8) . . ?
N11 C4 N15 115.4(8) . . ?
N11 C4 C5 103.9(8) . . ?
N15 C4 C5 103.3(8) . . ?
N11 C4 C36 110.7(9) . . ?
N15 C4 C36 109.5(9) . . ?
C5 C4 C36 113.9(9) . . ?
N12 C5 N16 114.2(8) . . ?
N12 C5 C37 111.4(9) . . ?
N16 C5 C37 109.7(8) . . ?
N12 C5 C4 101.4(8) . . ?
N16 C5 C4 102.9(8) . . ?
C37 C5 C4 116.9(8) . . ?
N17 C6 N2 111.2(8) . . ?
N17 C6 C7 103.4(8) . . ?
N2 C6 C7 101.8(7) . . ?
N1 C7 N18 116.1(8) . . ?
N1 C7 C6 104.2(8) . . ?
N18 C7 C6 102.9(8) . . ?
N3 C8 N19 114.9(8) . . ?
N3 C8 C9 101.8(8) . . ?
N19 C8 C9 103.4(8) . . ?
N4 C9 N20 114.9(8) . . ?
N4 C9 C8 104.7(8) . . ?
N20 C9 C8 103.5(8) . . ?
N5 C10 C39 112.1(9) . . ?
N5 C10 N21 111.7(8) . . ?
C39 C10 N21 112.2(8) . . ?
N5 C10 C11 102.0(8) . . ?
C39 C10 C11 117.3(9) . . ?
N21 C10 C11 100.7(8) . . ?
N22 C11 N6 113.6(8) . . ?
N22 C11 C38 110.3(8) . . ?
N6 C11 C38 109.7(8) . . ?
N22 C11 C10 104.1(8) . . ?
N6 C11 C10 102.9(8) . . ?
C38 C11 C10 116.1(8) . . ?
N23 C12 N7 116.8(9) . . ?
N23 C12 C1 103.0(9) . . ?
N7 C12 C1 102.5(8) . . ?
N3 C13 N1 112.7(8) . . ?
O7 C14 N3 127.2(9) . . ?
O7 C14 N4 125.4(10) . . ?
N3 C14 N4 107.3(9) . . ?
N4 C15 N5 114.2(8) . . ?
O8 C16 N5 127.0(10) . . ?
O8 C16 N6 124.4(10) . . ?
N5 C16 N6 108.7(10) . . ?
N6 C17 N7 113.5(8) . . ?
O9 C18 N8 127.6(10) . . ?
O9 C18 N7 123.4(9) . . ?
N8 C18 N7 109.0(9) . . ?
N8 C19 N9 114.3(9) . . ?
O11 C20 N9 125.7(10) . . ?
O11 C20 N10 125.0(10) . . ?
N9 C20 N10 109.3(10) . . ?
N10 C21 N11 114.4(8) . . ?
O12 C22 N12 124.0(10) . . ?
O12 C22 N11 126.7(10) . . ?
N12 C22 N11 108.6(10) . . ?
O10 C23 N2 126.2(9) . . ?
O10 C23 N1 125.8(10) . . ?
N2 C23 N1 108.0(10) . . ?
N23 C24 N22 111.5(8) . . ?
O4 C25 N23 128.0(9) . . ?
O4 C25 N24 124.0(9) . . ?
N23 C25 N24 108.0(9) . . ?
N24 C26 N13 114.5(8) . . ?
O3 C27 N14 127.4(10) . . ?
O3 C27 N13 124.6(9) . . ?
N14 C27 N13 107.9(9) . . ?
N14 C28 N15 112.3(8) . . ?
O1 C29 N16 125.5(10) . . ?
O1 C29 N15 123.1(11) . . ?
N16 C29 N15 111.4(9) . . ?
N17 C30 N16 113.0(8) . . ?
O2 C31 N17 127.4(10) . . ?
O2 C31 N18 125.4(9) . . ?
N17 C31 N18 107.2(9) . . ?
N19 C32 N18 113.2(8) . . ?
O5 C33 N20 125.8(10) . . ?
O5 C33 N19 124.0(9) . . ?
N20 C33 N19 110.1(9) . . ?
N21 C34 N20 114.2(8) . . ?
O6 C35 N22 125.8(9) . . ?
O6 C35 N21 123.7(10) . . ?
N22 C35 N21 110.4(9) . . ?
O15 C40 N25 121.2(13) . . ?
O15 C40 C41 125.8(16) . . ?
N25 C40 C41 112.1(12) . . ?
C40 C41 C42 110.6(12) . . ?
C43 C42 C41 116.3(11) . . ?
N26 C43 C42 114.9(11) . . ?
N26 C43 C44 111.3(10) . . ?
C42 C43 C44 110.4(11) . . ?
O13 C44 O14 126.2(10) . . ?
O13 C44 C43 117.1(10) . . ?
O14 C44 C43 114.8(10) . . ?
N2 C45 N12 115.6(8) . . ?
C23 N1 C7 113.3(9) . . ?
C23 N1 C13 122.5(10) . . ?
C7 N1 C13 121.7(9) . . ?
C23 N2 C45 122.4(9) . . ?
C23 N2 C6 111.4(8) . . ?
C45 N2 C6 121.7(8) . . ?
C14 N3 C8 114.0(8) . . ?
C14 N3 C13 122.6(9) . . ?
C8 N3 C13 122.2(9) . . ?
C14 N4 C9 111.4(8) . . ?
C14 N4 C15 122.9(9) . . ?
C9 N4 C15 123.0(7) . . ?
C16 N5 C15 119.5(9) . . ?
C16 N5 C10 113.4(9) . . ?
C15 N5 C10 126.1(8) . . ?
C16 N6 C17 121.7(9) . . ?
C16 N6 C11 111.9(8) . . ?
C17 N6 C11 126.3(9) . . ?
C18 N7 C12 112.3(8) . . ?
C18 N7 C17 123.4(9) . . ?
C12 N7 C17 123.4(9) . . ?
C18 N8 C19 121.2(9) . . ?
C18 N8 C1 111.8(8) . . ?
C19 N8 C1 121.8(9) . . ?
C20 N9 C2 112.5(9) . . ?
C20 N9 C19 123.7(9) . . ?
C2 N9 C19 122.2(9) . . ?
C20 N10 C21 123.1(9) . . ?
C20 N10 C3 112.3(9) . . ?
C21 N10 C3 120.7(8) . . ?
C22 N11 C4 112.9(9) . . ?
C22 N11 C21 120.0(9) . . ?
C4 N11 C21 126.7(8) . . ?
C22 N12 C45 122.0(9) . . ?
C22 N12 C5 112.8(8) . . ?
C45 N12 C5 124.6(9) . . ?
C27 N13 C2 111.9(8) . . ?
C27 N13 C26 121.3(9) . . ?
C2 N13 C26 124.1(9) . . ?
C27 N14 C28 122.0(9) . . ?
C27 N14 C3 113.1(9) . . ?
C28 N14 C3 124.0(8) . . ?
C29 N15 C28 121.0(9) . . ?
C29 N15 C4 111.1(9) . . ?
C28 N15 C4 127.9(8) . . ?
C29 N16 C30 121.8(9) . . ?
C29 N16 C5 111.1(8) . . ?
C30 N16 C5 126.6(9) . . ?
C31 N17 C30 123.0(9) . . ?
C31 N17 C6 112.4(8) . . ?
C30 N17 C6 123.1(8) . . ?
C31 N18 C7 113.5(8) . . ?
C31 N18 C32 121.2(9) . . ?
C7 N18 C32 121.6(9) . . ?
C33 N19 C32 124.0(9) . . ?
C33 N19 C8 110.5(8) . . ?
C32 N19 C8 122.2(9) . . ?
C33 N20 C34 123.8(9) . . ?
C33 N20 C9 111.8(8) . . ?
C34 N20 C9 124.0(8) . . ?
C35 N21 C34 122.7(9) . . ?
C35 N21 C10 112.0(8) . . ?
C34 N21 C10 125.3(8) . . ?
C35 N22 C11 112.2(8) . . ?
C35 N22 C24 121.2(8) . . ?
C11 N22 C24 125.3(8) . . ?
C25 N23 C12 114.2(9) . . ?
C25 N23 C24 121.6(8) . . ?
C12 N23 C24 121.9(8) . . ?
C25 N24 C26 123.5(9) . . ?
C25 N24 C1 110.9(8) . . ?
C26 N24 C1 122.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.110
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525007'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex7
_chemical_name_common            {TMeQ[6]?Cd(H2O)3D-Val?TMeQ[6]}.(NO3)2.21H2O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H139 Cd N51 O53'
_chemical_formula_weight         2835.87

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.4651(9)
_cell_length_b                   16.3400(11)
_cell_length_c                   29.934(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.665(2)
_cell_angle_gamma                90.00
_cell_volume                     6472.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8129
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2956
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            58753
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.69
_diffrn_reflns_theta_max         25.10
_reflns_number_total             21388
_reflns_number_gt                18199
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin,SQUEEZE
;

_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)+(0.0650P)²+0.5550P] 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       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 9475 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(13)
_refine_ls_number_reflns         21388
_refine_ls_number_parameters     1621
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.015
_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 0.840534(13) 0.931173(13) 0.706723(5) 0.03711(5) Uani 1 1 d . . .
O1W O 0.75532(16) 1.05084(13) 0.69672(8) 0.0628(7) Uani 1 1 d . . .
O2W O 0.9502(2) 0.98065(15) 0.66208(8) 0.0775(7) Uani 1 1 d . . .
O3W O 0.7381(2) 0.90614(16) 0.63563(8) 0.0919(10) Uani 1 1 d . . .
O1 O 0.28128(16) 1.12099(13) 0.76814(7) 0.0587(6) Uani 1 1 d . . .
N1 N 0.48862(14) 1.03791(13) 1.02978(7) 0.0306(5) Uani 1 1 d . . .
C1 C 0.7279(2) 1.0849(2) 0.81001(10) 0.0555(9) Uani 1 1 d . . .
H1A H 0.7094 1.1233 0.7856 0.083 Uiso 1 1 calc R . .
H1B H 0.7240 1.0303 0.7980 0.083 Uiso 1 1 calc R . .
H1C H 0.7958 1.0957 0.8254 0.083 Uiso 1 1 calc R . .
O2 O 0.05627(14) 1.19939(12) 0.79607(6) 0.0449(5) Uani 1 1 d . . .
N2 N 0.41136(15) 1.35814(13) 0.82457(7) 0.0326(6) Uani 1 1 d . . .
C2 C 0.30372(17) 0.91222(14) 0.99625(8) 0.0321(7) Uani 1 1 d . . .
H2A H 0.3172 0.8804 1.0241 0.039 Uiso 1 1 calc R . .
H2B H 0.2631 0.8787 0.9730 0.039 Uiso 1 1 calc R . .
O3 O 0.58049(14) 1.15563(11) 1.02549(6) 0.0451(5) Uani 1 1 d . . .
N3 N 0.58728(14) 0.97867(12) 0.87765(7) 0.0297(5) Uani 1 1 d . . .
C3 C 0.7732(2) 0.98303(18) 0.88963(10) 0.0439(8) Uani 1 1 d . . .
H3A H 0.7804 0.9484 0.9159 0.066 Uiso 1 1 calc R . .
H3B H 0.8298 1.0196 0.8926 0.066 Uiso 1 1 calc R . .
H3C H 0.7705 0.9500 0.8629 0.066 Uiso 1 1 calc R . .
O4 O 0.30783(12) 1.45079(11) 0.92159(5) 0.0403(5) Uani 1 1 d . . .
N4 N 0.44193(17) 1.17708(13) 0.78476(7) 0.0387(6) Uani 1 1 d . . .
C4 C 0.57036(17) 0.90825(14) 0.90468(8) 0.0288(6) Uani 1 1 d . . .
H4A H 0.5913 0.8557 0.8989 0.035 Uiso 1 1 calc R . .
O5 O -0.03002(13) 1.11995(10) 0.88674(6) 0.0365(5) Uani 1 1 d . . .
N5 N 0.54830(16) 1.27989(14) 0.82801(7) 0.0374(6) Uani 1 1 d . . .
C5 C 0.48804(17) 0.95379(13) 1.01420(7) 0.0263(6) Uani 1 1 d . . .
H5A H 0.5029 0.9152 1.0396 0.032 Uiso 1 1 calc R . .
O6 O 0.54535(14) 1.37693(12) 0.88429(6) 0.0426(5) Uani 1 1 d . . .
N6 N -0.00639(15) 1.16775(12) 0.96009(7) 0.0312(5) Uani 1 1 d . . .
C6 C 0.16622(18) 1.39337(15) 0.81611(8) 0.0289(6) Uani 1 1 d . . .
H6A H 0.1512 1.4349 0.7922 0.035 Uiso 1 1 calc R . .
O7 O 0.12063(13) 0.97095(11) 0.94012(6) 0.0401(5) Uani 1 1 d . . .
N7 N 0.07507(15) 1.35730(13) 0.95511(7) 0.0329(6) Uani 1 1 d . . .
C7 C 0.57107(17) 0.95332(13) 0.98515(7) 0.0267(6) Uani 1 1 d . . .
H7A H 0.6266 0.9163 0.9975 0.032 Uiso 1 1 calc R . .
O8 O 0.68475(15) 1.22726(11) 0.93715(6) 0.0456(6) Uani 1 1 d . . .
N8 N -0.02399(15) 1.25764(12) 0.90411(7) 0.0295(5) Uani 1 1 d . . .
C8 C 0.3381(2) 1.18099(16) 0.77526(8) 0.0395(7) Uani 1 1 d . . .
O9 O 0.21497(13) 1.36575(12) 1.01214(6) 0.0424(5) Uani 1 1 d . . .
N9 N 0.30967(16) 1.26051(14) 0.77380(7) 0.0366(6) Uani 1 1 d . . .
C9 C 0.00474(18) 1.08741(16) 0.98112(9) 0.0357(7) Uani 1 1 d . . .
H9A H -0.0269 1.0472 0.9592 0.043 Uiso 1 1 calc R . .
H9B H -0.0311 1.0868 1.0064 0.043 Uiso 1 1 calc R . .
O10 O 0.36084(12) 0.87683(11) 0.91003(6) 0.0368(5) Uani 1 1 d . . .
N10 N 0.67930(16) 1.08750(12) 0.92346(7) 0.0337(6) Uani 1 1 d . . .
C10 C 0.4965(2) 1.10231(17) 0.77955(9) 0.0445(8) Uani 1 1 d . . .
H10A H 0.5437 1.1126 0.7594 0.053 Uiso 1 1 calc R . .
H10B H 0.4489 1.0612 0.7654 0.053 Uiso 1 1 calc R . .
O11 O 0.43445(13) 0.97088(12) 0.82841(6) 0.0458(5) Uani 1 1 d . . .
N11 N 0.04334(15) 1.31301(13) 0.84078(7) 0.0340(5) Uani 1 1 d . . .
C11 C -0.04560(18) 1.28566(16) 0.85779(8) 0.0330(7) Uani 1 1 d . . .
H11A H -0.0935 1.3305 0.8555 0.040 Uiso 1 1 calc R . .
H11B H -0.0774 1.2416 0.8386 0.040 Uiso 1 1 calc R . .
N12 N 0.14652(15) 1.40862(12) 0.89127(6) 0.0319(6) Uani 1 1 d . . .
O12 O 0.35628(13) 1.22398(11) 1.07150(6) 0.0423(5) Uani 1 1 d . . .
C12 C -0.1110(2) 1.36466(18) 0.94025(10) 0.0435(8) Uani 1 1 d . . .
H12A H -0.1121 1.4023 0.9155 0.065 Uiso 1 1 calc R . .
H12B H -0.1087 1.3947 0.9680 0.065 Uiso 1 1 calc R . .
H12C H -0.1708 1.3314 0.9346 0.065 Uiso 1 1 calc R . .
O13 O 0.64498(14) 1.07265(15) 0.58400(7) 0.0550(6) Uani 1 1 d . . .
N13 N 0.66189(15) 1.17308(13) 0.86527(7) 0.0330(6) Uani 1 1 d . . .
C13 C 0.1377(2) 1.23195(16) 1.05467(8) 0.0347(7) Uani 1 1 d . . .
H13A H 0.1273 1.2538 1.0821 0.042 Uiso 1 1 calc R . .
O14 O 0.97694(16) 1.01867(14) 0.75995(7) 0.0604(7) Uani 1 1 d . . .
N14 N 0.15920(15) 1.31202(14) 0.79721(6) 0.0341(5) Uani 1 1 d . . .
C14 C 0.41966(17) 0.90862(14) 0.94120(7) 0.0270(6) Uani 1 1 d . . .
O15 O 0.70703(14) 0.52515(12) 0.58591(6) 0.0464(5) Uani 1 1 d . . .
N15 N 0.25977(14) 1.41122(13) 0.84688(6) 0.0335(6) Uani 1 1 d . . .
C15 C 0.65147(19) 1.25299(16) 0.84260(9) 0.0366(7) Uani 1 1 d . . .
H15A H 0.6871 1.2935 0.8632 0.044 Uiso 1 1 calc R . .
H15B H 0.6839 1.2505 0.8163 0.044 Uiso 1 1 calc R . .
O16 O 0.39658(16) 0.82193(12) 0.46340(7) 0.0512(6) Uani 1 1 d . . .
N16 N 0.60435(14) 1.03878(12) 0.98573(7) 0.0303(5) Uani 1 1 d . . .
C16 C 0.20730(19) 1.28722(17) 0.75967(8) 0.0357(7) Uani 1 1 d . . .
H16A H 0.1684 1.2431 0.7432 0.043 Uiso 1 1 calc R . .
H16B H 0.2062 1.3330 0.7389 0.043 Uiso 1 1 calc R . .
O17 O 0.92298(14) 0.80818(11) 0.69542(6) 0.0408(5) Uani 1 1 d . . .
N17 N 0.09295(14) 1.26606(12) 1.01066(7) 0.0288(5) Uani 1 1 d . . .
C17 C 0.67642(18) 1.03225(16) 0.88560(8) 0.0310(6) Uani 1 1 d . . .
O18 O 0.87876(15) 1.01487(12) 0.54699(7) 0.0529(6) Uani 1 1 d . . .
N18 N 0.39863(13) 0.93077(16) 0.98240(6) 0.0306(5) Uani 1 1 d . . .
C18 C 0.56167(18) 1.08414(16) 1.01420(8) 0.0302(6) Uani 1 1 d . . .
O19 O 0.78982(14) 0.60286(13) 0.49668(7) 0.0505(6) Uani 1 1 d . . .
N19 N 0.55151(16) 1.07051(13) 0.82225(7) 0.0361(6) Uani 1 1 d . . .
C19 C 0.39479(18) 1.31524(16) 0.78127(8) 0.0312(6) Uani 1 1 d . . .
H19A H 0.3924 1.3534 0.7558 0.037 Uiso 1 1 calc R . .
O20 O 0.63133(15) 0.74768(12) 0.43884(8) 0.0564(6) Uani 1 1 d . . .
N20 N 0.33823(15) 1.08597(12) 1.05534(7) 0.0310(5) Uani 1 1 d . . .
C20 C 0.10049(18) 1.42894(19) 0.93021(7) 0.0351(6) Uani 1 1 d . . .
H20A H 0.0395 1.4603 0.9198 0.042 Uiso 1 1 calc R . .
H20B H 0.1467 1.4633 0.9508 0.042 Uiso 1 1 calc R . .
O21 O 0.69895(14) 0.87508(12) 0.73232(7) 0.0458(5) Uani 1 1 d . . .
N21 N 0.10906(15) 1.06312(13) 0.99762(7) 0.0313(5) Uani 1 1 d . . .
C21 C 0.69573(17) 1.06394(16) 0.97068(8) 0.0314(6) Uani 1 1 d . . .
H21A H 0.7252 1.1097 0.9891 0.038 Uiso 1 1 calc R . .
H21B H 0.7439 1.0192 0.9755 0.038 Uiso 1 1 calc R . .
O22 O 0.55153(14) 1.01525(12) 0.67390(7) 0.0502(6) Uani 1 1 d . . .
N22 N 0.24635(14) 0.98430(12) 1.00371(6) 0.0289(5) Uani 1 1 d . . .
C22 C 0.65568(19) 1.09336(16) 0.84359(9) 0.0348(7) Uani 1 1 d . . .
O23 O 0.46395(14) 0.60560(12) 0.61677(6) 0.0444(5) Uani 1 1 d . . .
N23 N 0.19999(15) 1.16069(13) 1.05163(7) 0.0316(5) Uani 1 1 d . . .
C23 C 0.44419(17) 1.06364(16) 1.06834(8) 0.0317(6) Uani 1 1 d . . .
H23A H 0.4505 1.0195 1.0903 0.038 Uiso 1 1 calc R . .
H23B H 0.4816 1.1102 1.0829 0.038 Uiso 1 1 calc R . .
O24 O 0.32421(15) 0.75232(11) 0.55823(6) 0.0432(5) Uani 1 1 d . . .
N24 N 0.51837(13) 0.92685(15) 0.94127(6) 0.0297(5) Uani 1 1 d . . .
C24 C -0.00584(17) 1.24606(15) 0.98425(8) 0.0281(6) Uani 1 1 d . . .
O25 O 1.01813(14) 0.87579(11) 0.60375(6) 0.0431(5) Uani 1 1 d . . .
N25 N 1.10147(18) 1.04197(15) 0.83878(8) 0.0497(7) Uani 1 1 d . . .
H25A H 1.0549 1.0800 0.8403 0.075 Uiso 1 1 calc R . .
H25B H 1.1326 1.0532 0.8157 0.075 Uiso 1 1 calc R . .
H25C H 1.1464 1.0415 0.8646 0.075 Uiso 1 1 calc R . .
C25 C 0.5066(2) 1.34257(16) 0.84971(8) 0.0333(7) Uani 1 1 d . . .
N26 N 0.47977(14) 1.04264(13) 0.55204(7) 0.0319(5) Uani 1 1 d . . .
O26 O 0.90556(14) 0.90970(11) 0.78241(6) 0.0461(6) Uani 1 1 d . . .
C26 C 0.4870(2) 1.25727(16) 0.78554(8) 0.0340(7) Uani 1 1 d . . .
H26A H 0.5231 1.2646 0.7603 0.041 Uiso 1 1 calc R . .
N27 N 0.38457(13) 0.93693(16) 0.50586(6) 0.0321(5) Uani 1 1 d . . .
C27 C 0.08700(17) 1.39409(15) 0.84706(8) 0.0287(6) Uani 1 1 d . . .
H27A H 0.0362 1.4369 0.8383 0.034 Uiso 1 1 calc R . .
N28 N 0.86535(15) 0.57556(14) 0.61567(7) 0.0358(6) Uani 1 1 d . . .
C28 C 0.67444(19) 1.16899(16) 0.91119(9) 0.0349(7) Uani 1 1 d . . .
N29 N 0.88892(14) 0.91806(13) 0.49170(6) 0.0336(5) Uani 1 1 d . . .
C29 C 0.08401(19) 1.26746(16) 0.80992(8) 0.0343(7) Uani 1 1 d . . .
N30 N 0.65179(14) 0.88781(13) 0.43991(7) 0.0328(5) Uani 1 1 d . . .
C30 C 0.25815(18) 1.02617(15) 1.04708(8) 0.0286(6) Uani 1 1 d . . .
H30A H 0.2635 0.9872 1.0723 0.034 Uiso 1 1 calc R . .
N31 N 0.68258(15) 0.73500(13) 0.72631(7) 0.0318(5) Uani 1 1 d . . .
C31 C 0.24528(16) 1.42591(17) 0.89031(7) 0.0295(6) Uani 1 1 d . . .
N32 N 0.94935(15) 0.68988(13) 0.65892(7) 0.0330(6) Uani 1 1 d . . .
C32 C -0.01803(17) 1.31017(15) 0.94442(8) 0.0287(6) Uani 1 1 d . . .
N33 N 0.59068(16) 0.62789(13) 0.67907(7) 0.0329(5) Uani 1 1 d . . .
C33 C 0.13655(18) 1.33278(15) 0.99392(8) 0.0297(6) Uani 1 1 d . . .
N34 N 0.93352(16) 0.62314(14) 0.55062(7) 0.0368(6) Uani 1 1 d . . .
C34 C 0.51673(19) 1.00443(16) 0.84145(9) 0.0349(7) Uani 1 1 d . . .
N35 N 0.43446(14) 0.91296(12) 0.67695(6) 0.0311(6) Uani 1 1 d . . .
C35 C 0.35486(17) 1.4303(2) 0.83253(8) 0.0349(6) Uani 1 1 d . . .
H35A H 0.3408 1.4624 0.8048 0.042 Uiso 1 1 calc R . .
H35B H 0.3960 1.4634 0.8557 0.042 Uiso 1 1 calc R . .
N36 N 0.59531(14) 1.03767(14) 0.50874(7) 0.0323(5) Uani 1 1 d . . .
C36 C -0.01924(16) 1.17727(15) 0.91437(8) 0.0284(6) Uani 1 1 d . . .
N37 N 0.83598(16) 0.68857(14) 0.70372(7) 0.0347(6) Uani 1 1 d . . .
C37 C 0.16092(17) 1.07925(15) 1.04312(8) 0.0262(6) Uani 1 1 d . . .
H37A H 0.1202 1.0628 1.0656 0.031 Uiso 1 1 calc R . .
N38 N 0.78815(16) 0.80934(14) 0.45084(7) 0.0380(6) Uani 1 1 d . . .
C38 C 0.30405(19) 1.16205(17) 1.05994(8) 0.0315(7) Uani 1 1 d . . .
N39 N 1.01914(15) 0.73644(13) 0.59441(7) 0.0320(5) Uani 1 1 d . . .
C39 C 0.15588(18) 1.00306(15) 0.97601(8) 0.0306(6) Uani 1 1 d . . .
N40 N 0.33930(16) 0.80693(13) 0.63012(7) 0.0339(5) Uani 1 1 d . . .
C40 C -0.08725(19) 1.24791(19) 1.01340(9) 0.0416(8) Uani 1 1 d . . .
H40A H -0.0735 1.2064 1.0364 0.062 Uiso 1 1 calc R . .
H40B H -0.1520 1.2379 0.9946 0.062 Uiso 1 1 calc R . .
H40C H -0.0876 1.3006 1.0275 0.062 Uiso 1 1 calc R . .
N41 N 0.74618(15) 0.58006(13) 0.65736(7) 0.0328(5) Uani 1 1 d . . .
C41 C 0.4239(2) 0.89167(17) 0.47539(9) 0.0376(7) Uani 1 1 d . . .
N42 N 0.74926(15) 0.99186(13) 0.48602(7) 0.0335(5) Uani 1 1 d . . .
C42 C 1.05246(19) 0.96095(16) 0.83158(8) 0.0362(7) Uani 1 1 d . . .
H42A H 1.0197 0.9489 0.8575 0.043 Uiso 1 1 calc R . .
N43 N 0.54482(15) 0.81046(13) 0.71803(7) 0.0324(5) Uani 1 1 d . . .
C43 C 1.0904(3) 0.8099(2) 0.83190(15) 0.0718(12) Uani 1 1 d . . .
H43A H 1.1417 0.7703 0.8293 0.108 Uiso 1 1 calc R . .
H43B H 1.0336 0.8020 0.8077 0.108 Uiso 1 1 calc R . .
H43C H 1.0694 0.8032 0.8606 0.108 Uiso 1 1 calc R . .
N44 N 1.00277(15) 0.81584(13) 0.53339(7) 0.0330(5) Uani 1 1 d . . .
C44 C 1.0785(2) 0.7252(2) 0.48310(10) 0.0459(8) Uani 1 1 d . . .
H44A H 1.0610 0.7613 0.4575 0.069 Uiso 1 1 calc R . .
H44B H 1.0787 0.6697 0.4726 0.069 Uiso 1 1 calc R . .
H44C H 1.1445 0.7390 0.4996 0.069 Uiso 1 1 calc R . .
N45 N 0.41141(15) 0.99756(13) 0.61729(7) 0.0325(5) Uani 1 1 d . . .
C45 C 1.11932(19) 0.62937(19) 0.56557(10) 0.0426(8) Uani 1 1 d . . .
H45A H 1.1246 0.5973 0.5928 0.064 Uiso 1 1 calc R . .
H45B H 1.1751 0.6668 0.5687 0.064 Uiso 1 1 calc R . .
H45C H 1.1205 0.5939 0.5401 0.064 Uiso 1 1 calc R . .
N46 N 0.45170(15) 0.70445(13) 0.67099(7) 0.0316(5) Uani 1 1 d . . .
C46 C 0.78833(18) 0.71548(17) 0.74026(8) 0.0337(7) Uani 1 1 d . . .
H46A H 0.8235 0.7636 0.7541 0.040 Uiso 1 1 calc R . .
H46B H 0.7951 0.6729 0.7632 0.040 Uiso 1 1 calc R . .
N47 N 0.31504(16) 0.89061(13) 0.57108(7) 0.0343(6) Uani 1 1 d . . .
C47 C 0.73362(17) 0.94636(15) 0.44452(8) 0.0313(7) Uani 1 1 d . . .
H47A H 0.7275 0.9823 0.4179 0.038 Uiso 1 1 calc R . .
N48 N 0.90134(15) 0.70738(14) 0.49142(7) 0.0361(6) Uani 1 1 d . . .
C48 C 0.2247(2) 1.00077(18) 0.60396(10) 0.0447(8) Uani 1 1 d . . .
H48A H 0.2204 1.0345 0.5774 0.067 Uiso 1 1 calc R . .
H48B H 0.2289 1.0349 0.6303 0.067 Uiso 1 1 calc R . .
H48C H 0.1657 0.9668 0.6010 0.067 Uiso 1 1 calc R . .
N49 N 0.49598(13) 0.93614(16) 0.46033(6) 0.0326(5) Uani 1 1 d . . .
C49 C 0.54632(18) 0.90901(18) 0.42438(9) 0.0414(8) Uani 1 1 d . . .
H49A H 0.5422 0.9520 0.4018 0.050 Uiso 1 1 calc R . .
H49B H 0.5110 0.8616 0.4098 0.050 Uiso 1 1 calc R . .
C50 C 0.43266(19) 1.06496(16) 0.59046(8) 0.0350(7) Uani 1 1 d . . .
H50A H 0.4769 1.1026 0.6098 0.042 Uiso 1 1 calc R . .
H50B H 0.3700 1.0936 0.5790 0.042 Uiso 1 1 calc R . .
C51 C 0.9150(2) 0.55401(17) 0.57840(9) 0.0383(7) Uani 1 1 d . . .
H51A H 0.8737 0.5143 0.5592 0.046 Uiso 1 1 calc R . .
H51B H 0.9791 0.5280 0.5906 0.046 Uiso 1 1 calc R . .
C52 C 0.4828(2) 0.88150(16) 0.72097(8) 0.0338(7) Uani 1 1 d . . .
H52A H 0.5245 0.9243 0.7373 0.041 Uiso 1 1 calc R . .
H52B H 0.4311 0.8675 0.7383 0.041 Uiso 1 1 calc R . .
C53 C 0.76532(18) 0.55676(15) 0.61575(8) 0.0313(6) Uani 1 1 d . . .
C54 C 0.82881(18) 0.89103(16) 0.44957(8) 0.0335(7) Uani 1 1 d . . .
H54A H 0.8644 0.8980 0.4241 0.040 Uiso 1 1 calc R . .
C55 C 0.47379(19) 0.97884(16) 0.65754(8) 0.0320(6) Uani 1 1 d . . .
C56 C 0.32720(17) 0.81150(16) 0.58386(8) 0.0315(6) Uani 1 1 d . . .
C57 C 0.99409(18) 0.89254(16) 0.50828(10) 0.0357(7) Uani 1 1 d . . .
H57A H 1.0279 0.8869 0.4825 0.043 Uiso 1 1 calc R . .
H57B H 1.0286 0.9351 0.5278 0.043 Uiso 1 1 calc R . .
C58 C 0.64785(18) 0.81311(16) 0.72560(7) 0.0300(6) Uani 1 1 d . . .
C59 C 0.50271(17) 1.01907(16) 0.47763(8) 0.0313(6) Uani 1 1 d . . .
H59A H 0.4882 1.0594 0.4531 0.038 Uiso 1 1 calc R . .
C60 C 1.01303(18) 0.81588(16) 0.57955(9) 0.0335(7) Uani 1 1 d . . .
C61 C 0.31865(17) 0.94705(15) 0.60893(8) 0.0318(7) Uani 1 1 d . . .
C62 C 0.68754(17) 1.06128(16) 0.49364(9) 0.0347(7) Uani 1 1 d . . .
H62A H 0.6702 1.0923 0.4656 0.042 Uiso 1 1 calc R . .
H62B H 0.7266 1.0967 0.5163 0.042 Uiso 1 1 calc R . .
C63 C 0.83682(18) 0.60476(16) 0.68844(8) 0.0322(6) Uani 1 1 d . . .
H63A H 0.8531 0.5668 0.7141 0.039 Uiso 1 1 calc R . .
C64 C 0.34887(19) 0.72876(16) 0.65297(9) 0.0347(7) Uani 1 1 d . . .
H64A H 0.3178 0.6872 0.6318 0.042 Uiso 1 1 calc R . .
H64B H 0.3116 0.7307 0.6777 0.042 Uiso 1 1 calc R . .
C65 C 1.03938(19) 0.71756(18) 0.64213(8) 0.0369(7) Uani 1 1 d . . .
H65A H 1.0663 0.7659 0.6590 0.044 Uiso 1 1 calc R . .
H65B H 1.0906 0.6752 0.6478 0.044 Uiso 1 1 calc R . .
C66 C 0.57891(18) 1.05314(17) 0.55150(9) 0.0354(7) Uani 1 1 d . . .
C67 C 0.91914(17) 0.60379(15) 0.65845(8) 0.0300(6) Uani 1 1 d . . .
H67A H 0.9758 0.5678 0.6709 0.036 Uiso 1 1 calc R . .
C68 C 0.29563(17) 0.91337(16) 0.52340(8) 0.0338(7) Uani 1 1 d . . .
H68A H 0.2638 0.8675 0.5057 0.041 Uiso 1 1 calc R . .
H68B H 0.2481 0.9586 0.5191 0.041 Uiso 1 1 calc R . .
C69 C 0.49799(19) 0.64222(16) 0.65127(8) 0.0308(6) Uani 1 1 d . . .
C70 C 0.90422(19) 0.73640(16) 0.68638(8) 0.0331(7) Uani 1 1 d . . .
C71 C 0.86679(18) 0.64157(17) 0.51139(9) 0.0345(7) Uani 1 1 d . . .
C72 C 0.8426(2) 0.97820(16) 0.51250(9) 0.0352(7) Uani 1 1 d . . .
C73 C 0.42192(18) 1.02098(15) 0.50863(8) 0.0288(6) Uani 1 1 d . . .
H73A H 0.3681 1.0606 0.4980 0.035 Uiso 1 1 calc R . .
C74 C 0.33576(18) 0.88699(16) 0.65155(8) 0.0320(6) Uani 1 1 d . . .
C75 C 0.6032(2) 0.67446(16) 0.72079(8) 0.0328(7) Uani 1 1 d . . .
H75A H 0.6091 0.6387 0.7474 0.039 Uiso 1 1 calc R . .
C76 C 0.50628(17) 0.72758(15) 0.71480(8) 0.0279(6) Uani 1 1 d . . .
H76A H 0.4672 0.7162 0.7386 0.033 Uiso 1 1 calc R . .
C77 C 1.00133(18) 0.73409(16) 0.51417(8) 0.0318(7) Uani 1 1 d . . .
C78 C 0.68456(19) 0.80770(17) 0.44290(8) 0.0360(7) Uani 1 1 d . . .
C79 C 1.02037(18) 0.67740(16) 0.55793(8) 0.0312(6) Uani 1 1 d . . .
C80 C 1.1799(2) 0.9032(2) 0.78711(11) 0.0647(11) Uani 1 1 d . . .
H80A H 1.2293 0.8609 0.7871 0.097 Uiso 1 1 calc R . .
H80B H 1.2121 0.9558 0.7875 0.097 Uiso 1 1 calc R . .
H80C H 1.1287 0.8986 0.7603 0.097 Uiso 1 1 calc R . .
C81 C 0.8476(2) 0.73716(17) 0.44788(9) 0.0408(8) Uani 1 1 d . . .
H81A H 0.8964 0.7489 0.4286 0.049 Uiso 1 1 calc R . .
H81B H 0.8035 0.6941 0.4334 0.049 Uiso 1 1 calc R . .
C82 C 0.97121(19) 0.96421(17) 0.78837(9) 0.0360(7) Uani 1 1 d . . .
C83 C 0.2552(2) 0.8904(2) 0.68076(9) 0.0452(8) Uani 1 1 d . . .
H83A H 0.2719 0.8527 0.7056 0.068 Uiso 1 1 calc R . .
H83B H 0.1910 0.8760 0.6628 0.068 Uiso 1 1 calc R . .
H83C H 0.2517 0.9449 0.6925 0.068 Uiso 1 1 calc R . .
C84 C 0.65349(19) 0.55822(16) 0.67252(9) 0.0346(7) Uani 1 1 d . . .
H84A H 0.6704 0.5285 0.7010 0.042 Uiso 1 1 calc R . .
H84B H 0.6148 0.5217 0.6503 0.042 Uiso 1 1 calc R . .
C85 C 1.1321(2) 0.89455(18) 0.82891(9) 0.0426(8) Uani 1 1 d . . .
H85A H 1.1861 0.9018 0.8554 0.051 Uiso 1 1 calc R . .
O4W O 0.8465(3) 1.1270(3) 0.61838(13) 0.1577(18) Uani 1 1 d . . .
O5W O 0.9312(2) 0.65033(18) 0.84303(10) 0.0901(10) Uani 1 1 d . . .
O6W O -0.1057(2) 1.10962(16) 1.09423(10) 0.0904(10) Uani 1 1 d . . .
O7W O 0.62765(19) 0.75264(17) 0.83131(8) 0.0748(8) Uani 1 1 d . . .
O8W O 1.29852(17) 1.05634(16) 0.88266(10) 0.0825(9) Uani 1 1 d . . .
O9W O 0.4652(2) 1.21452(18) 0.47613(11) 0.1019(11) Uani 1 1 d . . .
O10W O 0.16657(19) 1.29848(15) 1.15910(7) 0.0670(7) Uani 1 1 d . . .
O11W O 0.42849(18) 0.80256(14) 0.80903(7) 0.0609(7) Uani 1 1 d . . .
O12W O 0.3345(3) 0.6591(2) 0.82900(12) 0.1104(12) Uani 1 1 d . . .
O13W O 0.7222(2) 1.21809(17) 1.09089(10) 0.0960(10) Uani 1 1 d . . .
O14W O 0.1205(2) 1.0833(2) 0.69991(10) 0.1031(11) Uani 1 1 d . . .
O15W O 1.0232(3) 0.5889(3) 0.76953(12) 0.1376(15) Uani 1 1 d . . .
O16W O 0.5576(4) 0.7692(2) 1.01931(14) 0.1692(19) Uani 1 1 d . . .
O17W O 0.5156(3) 0.5861(2) 0.81761(13) 0.1277(13) Uani 1 1 d . . .
O18W O -0.0257(3) 1.4336(3) 0.73793(16) 0.196(2) Uani 1 1 d . . .
O19W O 1.3346(4) 1.2220(3) 0.89674(15) 0.172(2) Uani 1 1 d . . .


_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 O1W 2.259(2) . ?
Cd1 O26 2.2996(17) . ?
Cd1 O2W 2.313(3) . ?
Cd1 O3W 2.348(2) . ?
Cd1 O17 2.3506(19) . ?
Cd1 O21 2.367(2) . ?
Cd1 O14 2.622(2) . ?
O1 C8 1.238(3) . ?
N1 C18 1.388(3) . ?
N1 C5 1.451(3) . ?
N1 C23 1.457(3) . ?
C1 C22 1.529(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C29 1.221(3) . ?
N2 C25 1.385(3) . ?
N2 C35 1.446(4) . ?
N2 C19 1.454(3) . ?
C2 N18 1.447(3) . ?
C2 N22 1.448(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C18 1.229(3) . ?
N3 C34 1.369(3) . ?
N3 C4 1.449(3) . ?
N3 C17 1.469(3) . ?
C3 C17 1.517(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O4 C31 1.208(3) . ?
N4 C8 1.375(4) . ?
N4 C26 1.442(3) . ?
N4 C10 1.449(4) . ?
C4 N24 1.437(3) . ?
C4 H4A 0.9300 . ?
O5 C36 1.240(3) . ?
N5 C25 1.386(3) . ?
N5 C26 1.430(3) . ?
N5 C15 1.445(3) . ?
C5 N18 1.440(3) . ?
C5 C7 1.538(3) . ?
C5 H5A 0.9800 . ?
O6 C25 1.208(3) . ?
N6 C36 1.356(3) . ?
N6 C9 1.452(3) . ?
N6 C24 1.469(3) . ?
C6 N14 1.441(3) . ?
C6 N15 1.446(3) . ?
C6 C27 1.537(4) . ?
C6 H6A 0.9800 . ?
O7 C39 1.211(3) . ?
N7 C33 1.356(3) . ?
N7 C32 1.456(3) . ?
N7 C20 1.462(3) . ?
C7 N24 1.439(3) . ?
C7 N16 1.466(3) . ?
C7 H7A 0.9800 . ?
O8 C28 1.221(3) . ?
N8 C36 1.347(3) . ?
N8 C11 1.438(3) . ?
N8 C32 1.471(3) . ?
C8 N9 1.353(3) . ?
O9 C33 1.220(3) . ?
N9 C16 1.433(3) . ?
N9 C19 1.438(3) . ?
C9 N21 1.455(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O10 C14 1.222(3) . ?
N10 C28 1.380(3) . ?
N10 C21 1.442(3) . ?
N10 C17 1.444(3) . ?
C10 N19 1.450(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O11 C34 1.233(3) . ?
N11 C29 1.376(3) . ?
N11 C27 1.448(3) . ?
N11 C11 1.456(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N12 C31 1.365(3) . ?
N12 C27 1.434(3) . ?
N12 C20 1.456(3) . ?
O12 C38 1.244(3) . ?
C12 C32 1.522(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O13 C66 1.233(3) . ?
N13 C28 1.355(3) . ?
N13 C22 1.451(3) . ?
N13 C15 1.466(3) . ?
C13 N23 1.447(3) . ?
C13 N17 1.454(3) . ?
C13 H13A 0.9300 . ?
O14 C82 1.243(3) . ?
N14 C29 1.357(3) . ?
N14 C16 1.454(3) . ?
C14 N24 1.362(3) . ?
C14 N18 1.364(3) . ?
O15 C53 1.192(3) . ?
N15 C31 1.371(3) . ?
N15 C35 1.458(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O16 C41 1.230(3) . ?
N16 C18 1.337(3) . ?
N16 C21 1.446(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O17 C70 1.220(3) . ?
N17 C33 1.376(3) . ?
N17 C24 1.453(3) . ?
C17 C22 1.589(4) . ?
O18 C72 1.215(3) . ?
O19 C71 1.224(3) . ?
N19 C34 1.347(3) . ?
N19 C22 1.478(3) . ?
C19 C26 1.548(4) . ?
C19 H19A 0.9800 . ?
O20 C78 1.207(3) . ?
N20 C38 1.341(3) . ?
N20 C30 1.442(3) . ?
N20 C23 1.454(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O21 C58 1.220(3) . ?
N21 C39 1.389(3) . ?
N21 C37 1.435(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O22 C55 1.225(3) . ?
N22 C39 1.375(3) . ?
N22 C30 1.450(3) . ?
O23 C69 1.208(3) . ?
N23 C38 1.377(3) . ?
N23 C37 1.436(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O24 C56 1.230(3) . ?
C24 C40 1.522(4) . ?
C24 C32 1.573(3) . ?
O25 C60 1.212(3) . ?
N25 C42 1.477(4) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
N26 C66 1.349(3) . ?
N26 C73 1.430(3) . ?
N26 C50 1.459(3) . ?
O26 C82 1.244(3) . ?
C26 H26A 0.9800 . ?
N27 C41 1.356(4) . ?
N27 C68 1.446(3) . ?
N27 C73 1.460(3) . ?
C27 H27A 0.9800 . ?
N28 C53 1.382(3) . ?
N28 C67 1.426(3) . ?
N28 C51 1.447(3) . ?
N29 C72 1.373(3) . ?
N29 C54 1.436(3) . ?
N29 C57 1.472(3) . ?
N30 C78 1.379(3) . ?
N30 C47 1.446(3) . ?
N30 C49 1.452(3) . ?
C30 C37 1.557(3) . ?
C30 H30A 0.9800 . ?
N31 C58 1.358(3) . ?
N31 C46 1.443(3) . ?
N31 C75 1.444(3) . ?
N32 C70 1.344(3) . ?
N32 C67 1.464(3) . ?
N32 C65 1.467(3) . ?
N33 C69 1.386(3) . ?
N33 C75 1.445(3) . ?
N33 C84 1.453(3) . ?
N34 C71 1.374(3) . ?
N34 C51 1.451(4) . ?
N34 C79 1.451(3) . ?
N35 C55 1.375(3) . ?
N35 C52 1.452(3) . ?
N35 C74 1.466(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N36 C66 1.362(3) . ?
N36 C59 1.444(3) . ?
N36 C62 1.450(3) . ?
N37 C70 1.379(3) . ?
N37 C46 1.436(3) . ?
N37 C63 1.444(3) . ?
C37 H37A 0.9800 . ?
N38 C78 1.371(3) . ?
N38 C81 1.438(3) . ?
N38 C54 1.446(3) . ?
N39 C60 1.370(3) . ?
N39 C65 1.437(3) . ?
N39 C79 1.460(3) . ?
N40 C56 1.366(3) . ?
N40 C64 1.443(3) . ?
N40 C74 1.462(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N41 C53 1.372(3) . ?
N41 C63 1.448(3) . ?
N41 C84 1.449(3) . ?
C41 N49 1.355(3) . ?
N42 C72 1.375(3) . ?
N42 C47 1.430(3) . ?
N42 C62 1.449(3) . ?
C42 C82 1.532(3) . ?
C42 C85 1.538(4) . ?
C42 H42A 0.9800 . ?
N43 C58 1.364(3) . ?
N43 C52 1.442(3) . ?
N43 C76 1.447(3) . ?
C43 C85 1.502(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N44 C60 1.363(3) . ?
N44 C77 1.453(3) . ?
N44 C57 1.455(3) . ?
C44 C77 1.524(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N45 C55 1.370(3) . ?
N45 C50 1.423(3) . ?
N45 C61 1.479(3) . ?
C45 C79 1.527(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
N46 C69 1.381(3) . ?
N46 C76 1.430(3) . ?
N46 C64 1.446(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
N47 C56 1.349(3) . ?
N47 C68 1.451(3) . ?
N47 C61 1.455(3) . ?
C47 C54 1.553(3) . ?
C47 H47A 0.9800 . ?
N48 C71 1.354(4) . ?
N48 C81 1.452(3) . ?
N48 C77 1.459(3) . ?
C48 C61 1.524(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N49 C49 1.443(3) . ?
N49 C59 1.448(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C54 H54A 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C73 1.555(4) . ?
C59 H59A 0.9800 . ?
C61 C74 1.592(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C67 1.550(4) . ?
C63 H63A 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C67 H67A 0.9800 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C73 H73A 0.9800 . ?
C74 C83 1.515(4) . ?
C75 C76 1.549(4) . ?
C75 H75A 0.9800 . ?
C76 H76A 0.9800 . ?
C77 C79 1.586(4) . ?
C80 C85 1.516(4) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9800 . ?

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
O1W Cd1 O26 110.74(8) . . ?
O1W Cd1 O2W 89.07(9) . . ?
O26 Cd1 O2W 117.08(8) . . ?
O1W Cd1 O3W 80.32(9) . . ?
O26 Cd1 O3W 156.79(9) . . ?
O2W Cd1 O3W 82.42(10) . . ?
O1W Cd1 O17 164.34(8) . . ?
O26 Cd1 O17 84.70(6) . . ?
O2W Cd1 O17 81.18(8) . . ?
O3W Cd1 O17 86.24(8) . . ?
O1W Cd1 O21 87.61(8) . . ?
O26 Cd1 O21 78.73(7) . . ?
O2W Cd1 O21 163.93(8) . . ?
O3W Cd1 O21 81.52(9) . . ?
O17 Cd1 O21 98.38(7) . . ?
O1W Cd1 O14 83.69(7) . . ?
O26 Cd1 O14 52.29(7) . . ?
O2W Cd1 O14 73.15(8) . . ?
O3W Cd1 O14 150.92(8) . . ?
O17 Cd1 O14 104.91(7) . . ?
O21 Cd1 O14 122.01(7) . . ?
C18 N1 C5 111.7(2) . . ?
C18 N1 C23 122.0(2) . . ?
C5 N1 C23 123.3(2) . . ?
C22 C1 H1A 109.5 . . ?
C22 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C22 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 N2 C35 121.5(2) . . ?
C25 N2 C19 111.7(2) . . ?
C35 N2 C19 122.75(18) . . ?
N18 C2 N22 113.5(2) . . ?
N18 C2 H2A 108.9 . . ?
N22 C2 H2A 108.9 . . ?
N18 C2 H2B 108.9 . . ?
N22 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C34 N3 C4 121.9(2) . . ?
C34 N3 C17 111.8(2) . . ?
C4 N3 C17 126.24(18) . . ?
C17 C3 H3A 109.5 . . ?
C17 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C17 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 N4 C26 111.7(2) . . ?
C8 N4 C10 122.2(2) . . ?
C26 N4 C10 123.2(2) . . ?
N24 C4 N3 114.0(2) . . ?
N24 C4 H4A 123.0 . . ?
N3 C4 H4A 123.0 . . ?
C25 N5 C26 113.0(2) . . ?
C25 N5 C15 122.2(2) . . ?
C26 N5 C15 123.7(2) . . ?
N18 C5 N1 114.46(19) . . ?
N18 C5 C7 103.37(17) . . ?
N1 C5 C7 103.01(18) . . ?
N18 C5 H5A 111.8 . . ?
N1 C5 H5A 111.8 . . ?
C7 C5 H5A 111.8 . . ?
C36 N6 C9 121.7(2) . . ?
C36 N6 C24 112.64(19) . . ?
C9 N6 C24 125.69(19) . . ?
N14 C6 N15 115.0(2) . . ?
N14 C6 C27 104.0(2) . . ?
N15 C6 C27 103.56(18) . . ?
N14 C6 H6A 111.3 . . ?
N15 C6 H6A 111.3 . . ?
C27 C6 H6A 111.3 . . ?
C33 N7 C32 113.4(2) . . ?
C33 N7 C20 120.7(2) . . ?
C32 N7 C20 125.80(19) . . ?
N24 C7 N16 113.29(19) . . ?
N24 C7 C5 103.31(17) . . ?
N16 C7 C5 103.95(18) . . ?
N24 C7 H7A 111.9 . . ?
N16 C7 H7A 111.9 . . ?
C5 C7 H7A 111.9 . . ?
C36 N8 C11 121.5(2) . . ?
C36 N8 C32 112.88(19) . . ?
C11 N8 C32 125.2(2) . . ?
O1 C8 N9 126.4(3) . . ?
O1 C8 N4 124.8(3) . . ?
N9 C8 N4 108.8(2) . . ?
C8 N9 C16 123.6(2) . . ?
C8 N9 C19 112.3(2) . . ?
C16 N9 C19 123.5(2) . . ?
N6 C9 N21 114.2(2) . . ?
N6 C9 H9A 108.7 . . ?
N21 C9 H9A 108.7 . . ?
N6 C9 H9B 108.7 . . ?
N21 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C28 N10 C21 120.7(2) . . ?
C28 N10 C17 113.7(2) . . ?
C21 N10 C17 125.4(2) . . ?
N4 C10 N19 113.2(2) . . ?
N4 C10 H10A 108.9 . . ?
N19 C10 H10A 108.9 . . ?
N4 C10 H10B 108.9 . . ?
N19 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C29 N11 C27 112.3(2) . . ?
C29 N11 C11 121.6(2) . . ?
C27 N11 C11 125.2(2) . . ?
N8 C11 N11 113.72(19) . . ?
N8 C11 H11A 108.8 . . ?
N11 C11 H11A 108.8 . . ?
N8 C11 H11B 108.8 . . ?
N11 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C31 N12 C27 113.27(19) . . ?
C31 N12 C20 122.02(18) . . ?
C27 N12 C20 121.89(19) . . ?
C32 C12 H12A 109.5 . . ?
C32 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C32 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 N13 C22 113.3(2) . . ?
C28 N13 C15 119.8(2) . . ?
C22 N13 C15 126.9(2) . . ?
N23 C13 N17 113.5(2) . . ?
N23 C13 H13A 123.2 . . ?
N17 C13 H13A 123.2 . . ?
C82 O14 Cd1 84.28(16) . . ?
C29 N14 C6 112.5(2) . . ?
C29 N14 C16 121.9(2) . . ?
C6 N14 C16 123.7(2) . . ?
O10 C14 N24 126.0(2) . . ?
O10 C14 N18 126.1(2) . . ?
N24 C14 N18 107.85(18) . . ?
C31 N15 C6 112.29(19) . . ?
C31 N15 C35 121.94(19) . . ?
C6 N15 C35 124.37(19) . . ?
N5 C15 N13 114.5(2) . . ?
N5 C15 H15A 108.6 . . ?
N13 C15 H15A 108.6 . . ?
N5 C15 H15B 108.6 . . ?
N13 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C18 N16 C21 122.1(2) . . ?
C18 N16 C7 111.7(2) . . ?
C21 N16 C7 122.9(2) . . ?
N9 C16 N14 113.48(19) . . ?
N9 C16 H16A 108.9 . . ?
N14 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N14 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C70 O17 Cd1 140.37(18) . . ?
C33 N17 C24 112.91(19) . . ?
C33 N17 C13 120.02(19) . . ?
C24 N17 C13 126.2(2) . . ?
N10 C17 N3 113.7(2) . . ?
N10 C17 C3 111.8(2) . . ?
N3 C17 C3 111.1(2) . . ?
N10 C17 C22 101.7(2) . . ?
N3 C17 C22 103.16(18) . . ?
C3 C17 C22 114.8(2) . . ?
C14 N18 C5 112.27(18) . . ?
C14 N18 C2 123.07(19) . . ?
C5 N18 C2 122.69(18) . . ?
O3 C18 N16 127.7(2) . . ?
O3 C18 N1 123.2(2) . . ?
N16 C18 N1 109.1(2) . . ?
C34 N19 C10 120.1(2) . . ?
C34 N19 C22 113.3(2) . . ?
C10 N19 C22 125.4(2) . . ?
N9 C19 N2 115.1(2) . . ?
N9 C19 C26 103.7(2) . . ?
N2 C19 C26 103.47(18) . . ?
N9 C19 H19A 111.3 . . ?
N2 C19 H19A 111.3 . . ?
C26 C19 H19A 111.3 . . ?
C38 N20 C30 112.7(2) . . ?
C38 N20 C23 122.9(2) . . ?
C30 N20 C23 122.8(2) . . ?
N12 C20 N7 113.6(2) . . ?
N12 C20 H20A 108.8 . . ?
N7 C20 H20A 108.8 . . ?
N12 C20 H20B 108.8 . . ?
N7 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C58 O21 Cd1 137.02(18) . . ?
C39 N21 C37 112.86(19) . . ?
C39 N21 C9 121.8(2) . . ?
C37 N21 C9 122.8(2) . . ?
N10 C21 N16 113.35(18) . . ?
N10 C21 H21A 108.9 . . ?
N16 C21 H21A 108.9 . . ?
N10 C21 H21B 108.9 . . ?
N16 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C39 N22 C2 121.77(19) . . ?
C39 N22 C30 111.9(2) . . ?
C2 N22 C30 123.26(18) . . ?
N13 C22 N19 113.1(2) . . ?
N13 C22 C1 112.6(2) . . ?
N19 C22 C1 111.2(2) . . ?
N13 C22 C17 102.90(19) . . ?
N19 C22 C17 101.4(2) . . ?
C1 C22 C17 115.0(2) . . ?
C38 N23 C37 112.0(2) . . ?
C38 N23 C13 123.9(2) . . ?
C37 N23 C13 124.0(2) . . ?
N20 C23 N1 112.76(18) . . ?
N20 C23 H23A 109.0 . . ?
N1 C23 H23A 109.0 . . ?
N20 C23 H23B 109.0 . . ?
N1 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C14 N24 C4 124.44(18) . . ?
C14 N24 C7 112.54(18) . . ?
C4 N24 C7 122.12(18) . . ?
N17 C24 N6 112.61(19) . . ?
N17 C24 C40 111.55(19) . . ?
N6 C24 C40 111.1(2) . . ?
N17 C24 C32 102.67(19) . . ?
N6 C24 C32 102.51(18) . . ?
C40 C24 C32 115.9(2) . . ?
C42 N25 H25A 109.5 . . ?
C42 N25 H25B 109.5 . . ?
H25A N25 H25B 109.5 . . ?
C42 N25 H25C 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
O6 C25 N2 126.1(2) . . ?
O6 C25 N5 126.6(2) . . ?
N2 C25 N5 107.2(2) . . ?
C66 N26 C73 113.2(2) . . ?
C66 N26 C50 123.6(2) . . ?
C73 N26 C50 122.33(19) . . ?
C82 O26 Cd1 99.38(16) . . ?
N5 C26 N4 114.9(2) . . ?
N5 C26 C19 103.7(2) . . ?
N4 C26 C19 103.1(2) . . ?
N5 C26 H26A 111.5 . . ?
N4 C26 H26A 111.5 . . ?
C19 C26 H26A 111.5 . . ?
C41 N27 C68 123.5(2) . . ?
C41 N27 C73 112.2(2) . . ?
C68 N27 C73 122.0(2) . . ?
N12 C27 N11 114.55(19) . . ?
N12 C27 C6 103.05(18) . . ?
N11 C27 C6 103.0(2) . . ?
N12 C27 H27A 111.8 . . ?
N11 C27 H27A 111.8 . . ?
C6 C27 H27A 111.8 . . ?
C53 N28 C67 113.8(2) . . ?
C53 N28 C51 122.5(2) . . ?
C67 N28 C51 122.7(2) . . ?
O8 C28 N13 125.8(2) . . ?
O8 C28 N10 126.1(2) . . ?
N13 C28 N10 108.0(2) . . ?
C72 N29 C54 112.89(19) . . ?
C72 N29 C57 122.6(2) . . ?
C54 N29 C57 124.0(2) . . ?
O2 C29 N14 126.2(3) . . ?
O2 C29 N11 125.8(3) . . ?
N14 C29 N11 107.9(2) . . ?
C78 N30 C47 113.1(2) . . ?
C78 N30 C49 122.0(2) . . ?
C47 N30 C49 123.7(2) . . ?
N20 C30 N22 115.3(2) . . ?
N20 C30 C37 103.13(19) . . ?
N22 C30 C37 104.09(17) . . ?
N20 C30 H30A 111.2 . . ?
N22 C30 H30A 111.2 . . ?
C37 C30 H30A 111.2 . . ?
C58 N31 C46 122.0(2) . . ?
C58 N31 C75 113.4(2) . . ?
C46 N31 C75 123.5(2) . . ?
O4 C31 N12 126.6(2) . . ?
O4 C31 N15 126.3(2) . . ?
N12 C31 N15 107.09(18) . . ?
C70 N32 C67 113.1(2) . . ?
C70 N32 C65 122.1(2) . . ?
C67 N32 C65 122.6(2) . . ?
N7 C32 N8 113.8(2) . . ?
N7 C32 C12 111.7(2) . . ?
N8 C32 C12 110.79(19) . . ?
N7 C32 C24 102.76(17) . . ?
N8 C32 C24 102.43(19) . . ?
C12 C32 C24 114.9(2) . . ?
C69 N33 C75 112.2(2) . . ?
C69 N33 C84 122.2(2) . . ?
C75 N33 C84 123.47(19) . . ?
O9 C33 N7 126.4(2) . . ?
O9 C33 N17 125.4(2) . . ?
N7 C33 N17 108.2(2) . . ?
C71 N34 C51 120.4(2) . . ?
C71 N34 C79 112.1(2) . . ?
C51 N34 C79 127.4(2) . . ?
O11 C34 N19 125.7(2) . . ?
O11 C34 N3 124.4(2) . . ?
N19 C34 N3 109.8(2) . . ?
C55 N35 C52 121.16(19) . . ?
C55 N35 C74 112.99(19) . . ?
C52 N35 C74 125.4(2) . . ?
N2 C35 N15 113.1(2) . . ?
N2 C35 H35A 109.0 . . ?
N15 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
N15 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C66 N36 C59 112.0(2) . . ?
C66 N36 C62 122.7(2) . . ?
C59 N36 C62 122.8(2) . . ?
O5 C36 N8 126.1(2) . . ?
O5 C36 N6 124.3(2) . . ?
N8 C36 N6 109.5(2) . . ?
C70 N37 C46 122.4(2) . . ?
C70 N37 C63 111.9(2) . . ?
C46 N37 C63 124.2(2) . . ?
N21 C37 N23 115.9(2) . . ?
N21 C37 C30 102.97(18) . . ?
N23 C37 C30 103.14(18) . . ?
N21 C37 H37A 111.4 . . ?
N23 C37 H37A 111.4 . . ?
C30 C37 H37A 111.4 . . ?
C78 N38 C81 122.3(2) . . ?
C78 N38 C54 113.0(2) . . ?
C81 N38 C54 122.5(2) . . ?
O12 C38 N20 126.5(2) . . ?
O12 C38 N23 124.5(2) . . ?
N20 C38 N23 108.9(2) . . ?
C60 N39 C65 121.0(2) . . ?
C60 N39 C79 113.1(2) . . ?
C65 N39 C79 125.1(2) . . ?
O7 C39 N22 126.6(2) . . ?
O7 C39 N21 125.6(2) . . ?
N22 C39 N21 107.72(19) . . ?
C56 N40 C64 120.8(2) . . ?
C56 N40 C74 112.9(2) . . ?
C64 N40 C74 126.3(2) . . ?
C24 C40 H40A 109.5 . . ?
C24 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C24 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 N41 C63 112.5(2) . . ?
C53 N41 C84 122.2(2) . . ?
C63 N41 C84 122.7(2) . . ?
O16 C41 N49 126.4(3) . . ?
O16 C41 N27 124.7(3) . . ?
N49 C41 N27 108.9(2) . . ?
C72 N42 C47 112.9(2) . . ?
C72 N42 C62 121.8(2) . . ?
C47 N42 C62 123.20(19) . . ?
N25 C42 C82 108.8(2) . . ?
N25 C42 C85 110.1(2) . . ?
C82 C42 C85 112.1(2) . . ?
N25 C42 H42A 108.6 . . ?
C82 C42 H42A 108.6 . . ?
C85 C42 H42A 108.6 . . ?
C58 N43 C52 123.1(2) . . ?
C58 N43 C76 112.4(2) . . ?
C52 N43 C76 123.6(2) . . ?
C85 C43 H43A 109.5 . . ?
C85 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C85 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C60 N44 C77 113.2(2) . . ?
C60 N44 C57 120.4(2) . . ?
C77 N44 C57 126.4(2) . . ?
C77 C44 H44A 109.5 . . ?
C77 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C77 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C55 N45 C50 121.0(2) . . ?
C55 N45 C61 112.7(2) . . ?
C50 N45 C61 126.03(19) . . ?
C79 C45 H45A 109.5 . . ?
C79 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C79 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C69 N46 C76 112.99(19) . . ?
C69 N46 C64 121.3(2) . . ?
C76 N46 C64 124.3(2) . . ?
N37 C46 N31 113.78(19) . . ?
N37 C46 H46A 108.8 . . ?
N31 C46 H46A 108.8 . . ?
N37 C46 H46B 108.8 . . ?
N31 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C56 N47 C68 121.0(2) . . ?
C56 N47 C61 113.7(2) . . ?
C68 N47 C61 125.3(2) . . ?
N42 C47 N30 114.5(2) . . ?
N42 C47 C54 103.42(18) . . ?
N30 C47 C54 103.0(2) . . ?
N42 C47 H47A 111.8 . . ?
N30 C47 H47A 111.8 . . ?
C54 C47 H47A 111.8 . . ?
C71 N48 C81 120.5(2) . . ?
C71 N48 C77 113.2(2) . . ?
C81 N48 C77 125.6(2) . . ?
C61 C48 H48A 109.5 . . ?
C61 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C61 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 N49 C49 123.2(2) . . ?
C41 N49 C59 112.6(2) . . ?
C49 N49 C59 123.2(2) . . ?
N49 C49 N30 113.64(19) . . ?
N49 C49 H49A 108.8 . . ?
N30 C49 H49A 108.8 . . ?
N49 C49 H49B 108.8 . . ?
N30 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
N45 C50 N26 114.4(2) . . ?
N45 C50 H50A 108.7 . . ?
N26 C50 H50A 108.7 . . ?
N45 C50 H50B 108.7 . . ?
N26 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
N28 C51 N34 113.9(2) . . ?
N28 C51 H51A 108.8 . . ?
N34 C51 H51A 108.8 . . ?
N28 C51 H51B 108.8 . . ?
N34 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N43 C52 N35 113.4(2) . . ?
N43 C52 H52A 108.9 . . ?
N35 C52 H52A 108.9 . . ?
N43 C52 H52B 108.9 . . ?
N35 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
O15 C53 N41 126.3(2) . . ?
O15 C53 N28 127.0(2) . . ?
N41 C53 N28 106.7(2) . . ?
N29 C54 N38 114.5(2) . . ?
N29 C54 C47 103.1(2) . . ?
N38 C54 C47 103.3(2) . . ?
N29 C54 H54A 111.7 . . ?
N38 C54 H54A 111.7 . . ?
C47 C54 H54A 111.7 . . ?
O22 C55 N45 125.7(2) . . ?
O22 C55 N35 125.4(2) . . ?
N45 C55 N35 109.0(2) . . ?
O24 C56 N47 126.0(2) . . ?
O24 C56 N40 125.0(2) . . ?
N47 C56 N40 109.0(2) . . ?
N44 C57 N29 113.5(2) . . ?
N44 C57 H57A 108.9 . . ?
N29 C57 H57A 108.9 . . ?
N44 C57 H57B 108.9 . . ?
N29 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
O21 C58 N31 126.5(2) . . ?
O21 C58 N43 125.4(2) . . ?
N31 C58 N43 108.0(2) . . ?
N36 C59 N49 114.7(2) . . ?
N36 C59 C73 103.10(19) . . ?
N49 C59 C73 103.2(2) . . ?
N36 C59 H59A 111.7 . . ?
N49 C59 H59A 111.7 . . ?
C73 C59 H59A 111.7 . . ?
O25 C60 N44 126.2(2) . . ?
O25 C60 N39 125.3(2) . . ?
N44 C60 N39 108.5(2) . . ?
N47 C61 N45 113.0(2) . . ?
N47 C61 C48 112.44(19) . . ?
N45 C61 C48 110.8(2) . . ?
N47 C61 C74 102.3(2) . . ?
N45 C61 C74 102.47(17) . . ?
C48 C61 C74 115.3(2) . . ?
N42 C62 N36 113.0(2) . . ?
N42 C62 H62A 109.0 . . ?
N36 C62 H62A 109.0 . . ?
N42 C62 H62B 109.0 . . ?
N36 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
N37 C63 N41 114.4(2) . . ?
N37 C63 C67 104.0(2) . . ?
N41 C63 C67 103.48(19) . . ?
N37 C63 H63A 111.5 . . ?
N41 C63 H63A 111.5 . . ?
C67 C63 H63A 111.5 . . ?
N40 C64 N46 114.5(2) . . ?
N40 C64 H64A 108.6 . . ?
N46 C64 H64A 108.6 . . ?
N40 C64 H64B 108.6 . . ?
N46 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
N39 C65 N32 112.9(2) . . ?
N39 C65 H65A 109.0 . . ?
N32 C65 H65A 109.0 . . ?
N39 C65 H65B 109.0 . . ?
N32 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
O13 C66 N26 126.5(2) . . ?
O13 C66 N36 124.8(2) . . ?
N26 C66 N36 108.7(2) . . ?
N28 C67 N32 114.4(2) . . ?
N28 C67 C63 102.98(19) . . ?
N32 C67 C63 102.2(2) . . ?
N28 C67 H67A 112.1 . . ?
N32 C67 H67A 112.1 . . ?
C63 C67 H67A 112.1 . . ?
N27 C68 N47 114.50(18) . . ?
N27 C68 H68A 108.6 . . ?
N47 C68 H68A 108.6 . . ?
N27 C68 H68B 108.6 . . ?
N47 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
O23 C69 N46 126.9(2) . . ?
O23 C69 N33 125.9(2) . . ?
N46 C69 N33 107.2(2) . . ?
O17 C70 N32 125.5(3) . . ?
O17 C70 N37 125.9(2) . . ?
N32 C70 N37 108.5(2) . . ?
O19 C71 N48 126.1(2) . . ?
O19 C71 N34 124.8(3) . . ?
N48 C71 N34 109.1(2) . . ?
O18 C72 N29 126.5(2) . . ?
O18 C72 N42 126.1(3) . . ?
N29 C72 N42 107.4(2) . . ?
N26 C73 N27 114.11(19) . . ?
N26 C73 C59 102.92(18) . . ?
N27 C73 C59 102.64(19) . . ?
N26 C73 H73A 112.1 . . ?
N27 C73 H73A 112.1 . . ?
C59 C73 H73A 112.1 . . ?
N40 C74 N35 112.7(2) . . ?
N40 C74 C83 111.8(2) . . ?
N35 C74 C83 111.5(2) . . ?
N40 C74 C61 102.22(19) . . ?
N35 C74 C61 102.71(19) . . ?
C83 C74 C61 115.3(2) . . ?
N31 C75 N33 115.1(2) . . ?
N31 C75 C76 102.7(2) . . ?
N33 C75 C76 103.55(19) . . ?
N31 C75 H75A 111.6 . . ?
N33 C75 H75A 111.6 . . ?
C76 C75 H75A 111.6 . . ?
N46 C76 N43 115.2(2) . . ?
N46 C76 C75 103.69(19) . . ?
N43 C76 C75 103.46(19) . . ?
N46 C76 H76A 111.3 . . ?
N43 C76 H76A 111.3 . . ?
C75 C76 H76A 111.3 . . ?
N44 C77 N48 113.8(2) . . ?
N44 C77 C44 111.6(2) . . ?
N48 C77 C44 111.2(2) . . ?
N44 C77 C79 102.80(19) . . ?
N48 C77 C79 101.8(2) . . ?
C44 C77 C79 115.1(2) . . ?
O20 C78 N38 126.8(3) . . ?
O20 C78 N30 126.0(2) . . ?
N38 C78 N30 107.2(2) . . ?
N34 C79 N39 113.3(2) . . ?
N34 C79 C45 111.4(2) . . ?
N39 C79 C45 111.0(2) . . ?
N34 C79 C77 103.28(18) . . ?
N39 C79 C77 102.1(2) . . ?
C45 C79 C77 115.3(2) . . ?
C85 C80 H80A 109.5 . . ?
C85 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C85 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N38 C81 N48 114.2(2) . . ?
N38 C81 H81A 108.7 . . ?
N48 C81 H81A 108.7 . . ?
N38 C81 H81B 108.7 . . ?
N48 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
O14 C82 O26 123.1(2) . . ?
O14 C82 C42 118.5(2) . . ?
O26 C82 C42 118.3(2) . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N41 C84 N33 113.9(2) . . ?
N41 C84 H84A 108.8 . . ?
N33 C84 H84A 108.8 . . ?
N41 C84 H84B 108.8 . . ?
N33 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C43 C85 C80 110.9(3) . . ?
C43 C85 C42 112.0(3) . . ?
C80 C85 C42 112.5(2) . . ?
C43 C85 H85A 107.0 . . ?
C80 C85 H85A 107.0 . . ?
C42 C85 H85A 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.060

# 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 0.033 0.882 0.298 495 152 ' '
2 -0.008 0.382 0.702 495 152 ' '
3 0.044 0.104 0.597 10 2 ' '
4 0.329 0.303 0.421 70 16 ' '
5 0.671 0.803 0.579 70 17 ' '
6 0.955 0.604 0.402 10 2 ' '
_platon_squeeze_details          
;                                                              
;
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525006'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex6
_chemical_name_common            'L-Ser?TMeQ[6].Cl.10H2O '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H72 Cl N25 O25'
_chemical_formula_weight         1374.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.277(2)
_cell_length_b                   17.119(3)
_cell_length_c                   15.609(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.981(2)
_cell_angle_gamma                90.00
_cell_volume                     3266.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3022
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      20.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22631
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.49
_reflns_number_total             6127
_reflns_number_gt                4182
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin,SQUEEZE
;

_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)+(0.1197P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0063(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 4547 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         6127
_refine_ls_number_parameters     858
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.2450(6) 0.1922(5) 0.8221(5) 0.061(2) Uani 1 1 d . . .
C2 C 0.4357(6) 0.1554(5) 0.8468(6) 0.062(2) Uani 1 1 d . . .
H2A H 0.4793 0.1293 0.8180 0.074 Uiso 1 1 calc R . .
H2B H 0.4589 0.2095 0.8572 0.074 Uiso 1 1 calc R . .
C3 C 0.3149(6) 0.1516(4) 0.7817(5) 0.0549(18) Uani 1 1 d . . .
H3 H 0.3055 0.1769 0.7227 0.066 Uiso 1 1 calc R . .
C4 C 0.9094(6) 0.1116(4) 0.7062(5) 0.0519(17) Uani 1 1 d . . .
H4A H 0.9650 0.0816 0.6963 0.078 Uiso 1 1 calc R . .
H4B H 0.9416 0.1408 0.7629 0.078 Uiso 1 1 calc R . .
H4C H 0.8763 0.1469 0.6551 0.078 Uiso 1 1 calc R . .
C5 C 0.9860(5) 0.0036(4) 0.8596(5) 0.0478(16) Uani 1 1 d . . .
H5A H 1.0248 -0.0145 0.8229 0.072 Uiso 1 1 calc R . .
H5B H 1.0036 -0.0289 0.9136 0.072 Uiso 1 1 calc R . .
H5C H 1.0068 0.0566 0.8787 0.072 Uiso 1 1 calc R . .
C6 C 0.3484(5) 0.0129(5) 0.3282(5) 0.0488(17) Uani 1 1 d . . .
H6A H 0.3212 0.0541 0.2822 0.059 Uiso 1 1 calc R . .
H6B H 0.3669 -0.0314 0.2984 0.059 Uiso 1 1 calc R . .
C7 C -0.0454(5) -0.2545(4) 0.6186(5) 0.0493(17) Uani 1 1 d . . .
H7A H -0.0733 -0.2945 0.5721 0.074 Uiso 1 1 calc R . .
H7B H -0.1035 -0.2196 0.6148 0.074 Uiso 1 1 calc R . .
H7C H -0.0157 -0.2781 0.6792 0.074 Uiso 1 1 calc R . .
C8 C 0.5727(5) -0.3138(4) 0.8560(5) 0.0439(15) Uani 1 1 d . . .
H8A H 0.5847 -0.3519 0.8149 0.053 Uiso 1 1 calc R . .
H8B H 0.5935 -0.3377 0.9168 0.053 Uiso 1 1 calc R . .
C9 C 0.5822(4) 0.1229(4) 0.5052(4) 0.0350(13) Uani 1 1 d . . .
H9 H 0.6220 0.1612 0.4836 0.042 Uiso 1 1 calc R . .
C10 C 0.5180(5) -0.1558(5) 0.9814(5) 0.0479(16) Uani 1 1 d . . .
H10A H 0.5416 -0.1948 1.0304 0.057 Uiso 1 1 calc R . .
H10B H 0.4989 -0.1090 1.0068 0.057 Uiso 1 1 calc R . .
C11 C -0.1130(5) -0.1731(4) 0.4392(5) 0.0504(17) Uani 1 1 d . . .
H11A H -0.1211 -0.2265 0.4188 0.076 Uiso 1 1 calc R . .
H11B H -0.1287 -0.1391 0.3866 0.076 Uiso 1 1 calc R . .
H11C H -0.1627 -0.1623 0.4688 0.076 Uiso 1 1 calc R . .
C12 C 0.3301(5) -0.1407(4) 0.8681(5) 0.0408(15) Uani 1 1 d . . .
C13 C 0.8233(5) 0.0572(4) 0.7131(4) 0.0387(14) Uani 1 1 d . . .
C14 C 0.4761(5) 0.1568(4) 0.5875(5) 0.0394(15) Uani 1 1 d . . .
C15 C 0.8489(5) -0.1509(4) 0.8053(4) 0.0380(14) Uani 1 1 d . . .
H15A H 0.8491 -0.1911 0.7615 0.046 Uiso 1 1 calc R . .
H15B H 0.9207 -0.1507 0.8556 0.046 Uiso 1 1 calc R . .
C16 C 0.6847(5) -0.1973(4) 0.9468(4) 0.0405(15) Uani 1 1 d . . .
H16 H 0.7144 -0.2293 1.0032 0.049 Uiso 1 1 calc R . .
C17 C 0.0439(5) -0.2093(4) 0.6021(4) 0.0384(14) Uani 1 1 d . . .
C18 C 0.1344(5) -0.1621(4) 0.7711(5) 0.0438(15) Uani 1 1 d . . .
H18A H 0.0905 -0.2018 0.7844 0.053 Uiso 1 1 calc R . .
H18B H 0.1278 -0.1145 0.8022 0.053 Uiso 1 1 calc R . .
C19 C 0.4596(5) 0.1188(4) 0.4400(4) 0.0388(14) Uani 1 1 d . . .
H19 H 0.4407 0.1577 0.3901 0.047 Uiso 1 1 calc R . .
C20 C 0.6763(5) 0.1684(4) 0.6725(5) 0.0409(15) Uani 1 1 d . . .
H20A H 0.7245 0.1971 0.6505 0.049 Uiso 1 1 calc R . .
H20B H 0.6547 0.2031 0.7114 0.049 Uiso 1 1 calc R . .
C21 C 0.2906(5) 0.1560(3) 0.4677(5) 0.0397(14) Uani 1 1 d . . .
H21A H 0.2726 0.1857 0.4106 0.048 Uiso 1 1 calc R . .
H21B H 0.2795 0.1899 0.5131 0.048 Uiso 1 1 calc R . .
C22 C 0.1822(5) -0.3245(4) 0.6541(5) 0.0412(15) Uani 1 1 d . . .
H22A H 0.1325 -0.3479 0.6787 0.049 Uiso 1 1 calc R . .
H22B H 0.2002 -0.3640 0.6178 0.049 Uiso 1 1 calc R . .
C23 C 0.2811(5) -0.2683(3) 0.8157(4) 0.0386(14) Uani 1 1 d . . .
H23 H 0.2395 -0.3007 0.8422 0.046 Uiso 1 1 calc R . .
C24 C 0.4041(5) -0.2653(4) 0.8809(5) 0.0385(14) Uani 1 1 d . . .
H24 H 0.4203 -0.2990 0.9355 0.046 Uiso 1 1 calc R . .
C25 C 0.5404(5) -0.0008(4) 0.4370(4) 0.0412(15) Uani 1 1 d . . .
C26 C 0.8091(5) -0.0008(4) 0.9445(4) 0.0425(15) Uani 1 1 d . . .
H26A H 0.7882 0.0408 0.9765 0.051 Uiso 1 1 calc R . .
H26B H 0.8847 -0.0141 0.9813 0.051 Uiso 1 1 calc R . .
C27 C 0.7350(5) 0.0238(4) 0.5385(4) 0.0401(15) Uani 1 1 d . . .
H27A H 0.7745 0.0683 0.5289 0.048 Uiso 1 1 calc R . .
H27B H 0.7458 -0.0195 0.5030 0.048 Uiso 1 1 calc R . .
C28 C 0.2367(5) -0.0860(4) 0.3664(4) 0.0427(15) Uani 1 1 d . . .
C29 C 0.6468(5) -0.0642(4) 0.9540(4) 0.0389(14) Uani 1 1 d . . .
C30 C 0.0927(5) -0.0117(4) 0.3754(5) 0.0385(14) Uani 1 1 d . . .
H30 H 0.0233 -0.0080 0.3212 0.046 Uiso 1 1 calc R . .
C31 C -0.0029(5) -0.0081(4) 0.4878(5) 0.0381(14) Uani 1 1 d . . .
H31A H -0.0169 0.0339 0.5235 0.046 Uiso 1 1 calc R . .
H31B H -0.0695 -0.0165 0.4333 0.046 Uiso 1 1 calc R . .
C32 C 0.3838(5) -0.3204(4) 0.7369(4) 0.0376(14) Uani 1 1 d . . .
C33 C 0.1476(5) -0.2440(4) 0.5164(4) 0.0390(15) Uani 1 1 d . . .
C34 C 0.7739(5) -0.1485(4) 0.9333(4) 0.0368(14) Uani 1 1 d . . .
H34 H 0.8460 -0.1596 0.9818 0.044 Uiso 1 1 calc R . .
C35 C 0.1817(5) 0.0433(4) 0.3653(5) 0.0427(15) Uani 1 1 d . . .
H35 H 0.1508 0.0761 0.3096 0.051 Uiso 1 1 calc R . .
C36 C 0.0819(6) -0.1578(4) 0.3786(5) 0.0457(15) Uani 1 1 d . . .
H36A H 0.1128 -0.1994 0.3542 0.055 Uiso 1 1 calc R . .
H36B H 0.0066 -0.1505 0.3357 0.055 Uiso 1 1 calc R . .
C37 C 0.1533(5) 0.0765(3) 0.5004(5) 0.0378(14) Uani 1 1 d . . .
C38 C 0.0045(5) -0.1593(4) 0.5086(5) 0.0379(14) Uani 1 1 d . . .
C39 C 0.6971(5) -0.2320(4) 0.8065(4) 0.0399(14) Uani 1 1 d . . .
C40 C 0.0716(5) -0.0747(4) 0.6389(4) 0.0390(14) Uani 1 1 d . . .
C41 C 0.7853(5) -0.0741(4) 0.6641(4) 0.0370(14) Uani 1 1 d . . .
C42 C 0.8635(5) 0.0000(4) 0.8020(4) 0.0392(14) Uani 1 1 d . . .
C43 C 0.7263(5) 0.0859(4) 0.8091(4) 0.0373(14) Uani 1 1 d . . .
N1 N 0.2837(5) 0.0674(4) 0.7633(4) 0.0605(16) Uani 1 1 d . . .
H1A H 0.2136 0.0638 0.7250 0.091 Uiso 1 1 calc R . .
H1B H 0.2938 0.0435 0.8167 0.091 Uiso 1 1 calc R . .
H1C H 0.3251 0.0447 0.7373 0.091 Uiso 1 1 calc R . .
N2 N 0.2484(4) -0.1869(3) 0.8099(4) 0.0412(12) Uani 1 1 d . . .
N3 N 0.6428(4) -0.2451(3) 0.8636(4) 0.0429(13) Uani 1 1 d . . .
N4 N 0.4478(4) 0.0405(3) 0.4044(4) 0.0431(13) Uani 1 1 d . . .
N5 N 0.5798(4) 0.1444(3) 0.5934(4) 0.0396(12) Uani 1 1 d . . .
N6 N 0.8311(4) -0.0756(3) 0.7585(3) 0.0405(12) Uani 1 1 d . . .
N7 N 0.2170(4) 0.0900(3) 0.4496(4) 0.0376(12) Uani 1 1 d . . .
N8 N 0.6209(4) 0.0425(3) 0.5027(4) 0.0407(12) Uani 1 1 d . . .
N9 N 0.4229(4) -0.1839(3) 0.9070(4) 0.0417(12) Uani 1 1 d . . .
N10 N 0.1264(4) -0.2596(3) 0.5928(4) 0.0394(12) Uani 1 1 d . . .
N11 N 0.4037(4) 0.1338(3) 0.5016(4) 0.0406(12) Uani 1 1 d . . .
N12 N 0.0209(4) -0.0783(3) 0.5437(3) 0.0393(12) Uani 1 1 d . . .
N13 N 0.2805(4) -0.3014(3) 0.7304(4) 0.0413(12) Uani 1 1 d . . .
N14 N 0.0907(4) -0.1483(3) 0.6729(4) 0.0421(12) Uani 1 1 d . . .
N15 N 0.2621(4) -0.0100(3) 0.3585(4) 0.0439(13) Uani 1 1 d . . .
N16 N 0.7690(4) -0.1711(3) 0.8426(4) 0.0418(12) Uani 1 1 d . . .
N17 N 0.6099(4) -0.1378(3) 0.9540(3) 0.0419(13) Uani 1 1 d . . .
N18 N 0.4575(4) -0.2935(3) 0.8205(4) 0.0404(12) Uani 1 1 d . . .
N19 N 0.7350(4) 0.1026(3) 0.7275(4) 0.0386(12) Uani 1 1 d . . .
N20 N 0.7411(4) -0.0687(3) 0.9387(3) 0.0402(12) Uani 1 1 d . . .
N21 N 0.0830(4) -0.1823(3) 0.4687(4) 0.0390(12) Uani 1 1 d . . .
N22 N 0.8008(4) 0.0275(3) 0.8549(4) 0.0422(12) Uani 1 1 d . . .
N23 N 0.7820(4) 0.0033(3) 0.6361(3) 0.0386(12) Uani 1 1 d . . .
N24 N 0.0822(4) 0.0172(3) 0.4573(4) 0.0412(12) Uani 1 1 d . . .
N25 N 0.1412(4) -0.0876(3) 0.3822(4) 0.0433(12) Uani 1 1 d . . .
O1 O 0.1809(5) 0.1537(4) 0.8475(5) 0.094(2) Uani 1 1 d . . .
H1 H 0.1884 0.1070 0.8400 0.140 Uiso 1 1 calc R . .
O2 O 0.2554(6) 0.2655(4) 0.8315(4) 0.0873(19) Uani 1 1 d . . .
O3 O 0.4533(5) 0.1197(4) 0.9325(4) 0.0718(15) Uani 1 1 d . . .
H3A H 0.4402 0.0728 0.9244 0.108 Uiso 1 1 calc R . .
O4 O 0.4497(3) 0.1831(3) 0.6507(3) 0.0496(12) Uani 1 1 d . . .
O5 O 0.3204(4) -0.0699(3) 0.8837(3) 0.0554(12) Uani 1 1 d . . .
O6 O 0.6691(4) 0.1199(3) 0.8416(3) 0.0528(12) Uani 1 1 d . . .
O7 O 0.7537(4) -0.1288(3) 0.6122(3) 0.0517(12) Uani 1 1 d . . .
O8 O 0.5557(4) -0.0675(3) 0.4137(3) 0.0555(12) Uani 1 1 d . . .
O9 O 0.2894(4) -0.1423(3) 0.3603(4) 0.0616(13) Uani 1 1 d . . .
O10 O 0.6861(4) -0.2702(3) 0.7374(3) 0.0548(12) Uani 1 1 d . . .
O11 O 0.1590(4) 0.1133(3) 0.5693(3) 0.0444(10) Uani 1 1 d . . .
O12 O 0.4053(4) -0.3581(3) 0.6804(3) 0.0496(11) Uani 1 1 d . . .
O13 O 0.2124(4) -0.2797(3) 0.4918(3) 0.0506(12) Uani 1 1 d . . .
O14 O 0.0922(4) -0.0140(3) 0.6849(3) 0.0488(11) Uani 1 1 d . . .
O15 O 0.6070(4) -0.0044(3) 0.9706(3) 0.0547(12) Uani 1 1 d . . .
O1W O 0.2740(6) -0.4995(4) 0.6817(5) 0.097(2) Uani 1 1 d . . .
O2W O -0.1228(6) -0.1101(5) 0.1721(6) 0.117(3) Uani 1 1 d . . .
O3W O 0.5193(8) 0.3247(5) 0.7275(5) 0.122(3) Uani 1 1 d . . .
O4W O 0.4700(7) 0.3069(4) 0.4674(5) 0.111(2) Uani 1 1 d . . .
O5W O 0.2712(7) -0.2694(6) 1.0159(6) 0.139(4) Uani 1 1 d . . .
O6W O 0.2386(13) -0.4642(6) 0.8415(8) 0.192(6) Uani 1 1 d . . .
O7W O 0.3879(16) -0.0086(6) 0.6596(14) 0.139(8) Uani 0.50 1 d P . .
O8W O 0.0426(8) -0.3819(7) 0.8067(8) 0.162(4) Uani 1 1 d . . .
O9W O 0.3641(8) 0.3732(6) 0.7749(8) 0.166(4) Uani 1 1 d . . .
O10W O 1.0468(11) -0.2701(10) 0.9344(10) 0.104(5) Uani 0.50 1 d P . .
O11W O 1.0479(11) -0.0781(15) 1.1182(12) 0.155(8) Uani 0.50 1 d P . .
O12W O 0.5852(14) 0.3414(8) 0.3648(14) 0.127(7) Uani 0.50 1 d P . .


_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 O1 1.256(10) . ?
C1 O2 1.263(10) . ?
C1 C3 1.483(10) . ?
C2 O3 1.404(10) . ?
C2 C3 1.529(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.497(9) . ?
C3 H3 0.9800 . ?
C4 C13 1.510(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C42 1.522(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N15 1.455(8) . ?
C6 N4 1.467(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C17 1.519(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N18 1.452(7) . ?
C8 N3 1.476(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.437(8) . ?
C9 N8 1.476(8) . ?
C9 C19 1.547(8) . ?
C9 H9 0.9800 . ?
C10 N9 1.425(8) . ?
C10 N17 1.476(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C38 1.530(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O5 1.252(8) . ?
C12 N9 1.361(8) . ?
C12 N2 1.363(8) . ?
C13 N23 1.443(8) . ?
C13 N19 1.496(7) . ?
C13 C42 1.610(8) . ?
C14 O4 1.252(7) . ?
C14 N5 1.360(7) . ?
C14 N11 1.367(8) . ?
C15 N16 1.438(8) . ?
C15 N6 1.454(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.450(8) . ?
C16 N17 1.456(8) . ?
C16 C34 1.529(8) . ?
C16 H16 0.9800 . ?
C17 N10 1.446(7) . ?
C17 N14 1.470(8) . ?
C17 C38 1.594(9) . ?
C18 N14 1.431(8) . ?
C18 N2 1.457(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N4 1.438(8) . ?
C19 N11 1.448(8) . ?
C19 H19 0.9800 . ?
C20 N19 1.445(8) . ?
C20 N5 1.449(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N11 1.436(7) . ?
C21 N7 1.449(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N13 1.437(8) . ?
C22 N10 1.464(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N13 1.445(8) . ?
C23 N2 1.452(8) . ?
C23 C24 1.552(9) . ?
C23 H23 0.9800 . ?
C24 N9 1.445(8) . ?
C24 N18 1.466(8) . ?
C24 H24 0.9800 . ?
C25 O8 1.239(8) . ?
C25 N4 1.334(8) . ?
C25 N8 1.374(8) . ?
C26 N22 1.442(8) . ?
C26 N20 1.453(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N8 1.431(8) . ?
C27 N23 1.446(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O9 1.216(8) . ?
C28 N15 1.361(9) . ?
C28 N25 1.383(8) . ?
C29 O15 1.226(8) . ?
C29 N17 1.352(8) . ?
C29 N20 1.364(8) . ?
C30 N24 1.426(8) . ?
C30 N25 1.436(8) . ?
C30 C35 1.567(9) . ?
C30 H30 0.9800 . ?
C31 N12 1.446(8) . ?
C31 N24 1.454(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O12 1.213(7) . ?
C32 N18 1.370(8) . ?
C32 N13 1.373(8) . ?
C33 O13 1.232(7) . ?
C33 N10 1.355(8) . ?
C33 N21 1.381(8) . ?
C34 N16 1.444(8) . ?
C34 N20 1.446(8) . ?
C34 H34 0.9800 . ?
C35 N15 1.439(8) . ?
C35 N7 1.452(8) . ?
C35 H35 0.9800 . ?
C36 N25 1.426(8) . ?
C36 N21 1.461(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O11 1.223(7) . ?
C37 N24 1.370(8) . ?
C37 N7 1.385(8) . ?
C38 N21 1.461(8) . ?
C38 N12 1.474(8) . ?
C39 O10 1.220(8) . ?
C39 N3 1.365(8) . ?
C39 N16 1.376(9) . ?
C40 O14 1.231(8) . ?
C40 N14 1.352(8) . ?
C40 N12 1.372(8) . ?
C41 O7 1.201(8) . ?
C41 N6 1.357(8) . ?
C41 N23 1.390(8) . ?
C42 N6 1.448(8) . ?
C42 N22 1.461(8) . ?
C43 O6 1.214(7) . ?
C43 N19 1.353(8) . ?
C43 N22 1.392(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 H1 0.8200 . ?
O3 H3A 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
O1 C1 O2 122.8(8) . . ?
O1 C1 C3 120.0(7) . . ?
O2 C1 C3 117.1(8) . . ?
O3 C2 C3 110.8(6) . . ?
O3 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
O3 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C1 C3 N1 111.1(6) . . ?
C1 C3 C2 111.5(6) . . ?
N1 C3 C2 107.9(6) . . ?
C1 C3 H3 108.7 . . ?
N1 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C13 C4 H4A 109.5 . . ?
C13 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C13 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C42 C5 H5A 109.5 . . ?
C42 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C42 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N15 C6 N4 113.4(5) . . ?
N15 C6 H6A 108.9 . . ?
N4 C6 H6A 108.9 . . ?
N15 C6 H6B 108.9 . . ?
N4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C17 C7 H7A 109.5 . . ?
C17 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C17 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N18 C8 N3 112.1(5) . . ?
N18 C8 H8A 109.2 . . ?
N3 C8 H8A 109.2 . . ?
N18 C8 H8B 109.2 . . ?
N3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 N8 113.7(5) . . ?
N5 C9 C19 103.3(5) . . ?
N8 C9 C19 103.2(5) . . ?
N5 C9 H9 112.0 . . ?
N8 C9 H9 112.0 . . ?
C19 C9 H9 112.0 . . ?
N9 C10 N17 113.8(5) . . ?
N9 C10 H10A 108.8 . . ?
N17 C10 H10A 108.8 . . ?
N9 C10 H10B 108.8 . . ?
N17 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C38 C11 H11A 109.5 . . ?
C38 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C38 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 N9 125.7(6) . . ?
O5 C12 N2 125.2(6) . . ?
N9 C12 N2 109.1(5) . . ?
N23 C13 N19 113.1(5) . . ?
N23 C13 C4 112.8(5) . . ?
N19 C13 C4 110.5(5) . . ?
N23 C13 C42 102.7(5) . . ?
N19 C13 C42 101.6(4) . . ?
C4 C13 C42 115.5(5) . . ?
O4 C14 N5 126.1(6) . . ?
O4 C14 N11 124.8(5) . . ?
N5 C14 N11 109.1(5) . . ?
N16 C15 N6 114.6(5) . . ?
N16 C15 H15A 108.6 . . ?
N6 C15 H15A 108.6 . . ?
N16 C15 H15B 108.6 . . ?
N6 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 N17 115.4(5) . . ?
N3 C16 C34 103.4(5) . . ?
N17 C16 C34 102.5(5) . . ?
N3 C16 H16 111.6 . . ?
N17 C16 H16 111.6 . . ?
C34 C16 H16 111.6 . . ?
N10 C17 N14 112.6(5) . . ?
N10 C17 C7 112.6(5) . . ?
N14 C17 C7 111.4(5) . . ?
N10 C17 C38 102.6(5) . . ?
N14 C17 C38 101.4(5) . . ?
C7 C17 C38 115.5(5) . . ?
N14 C18 N2 114.5(5) . . ?
N14 C18 H18A 108.6 . . ?
N2 C18 H18A 108.6 . . ?
N14 C18 H18B 108.6 . . ?
N2 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N4 C19 N11 114.5(5) . . ?
N4 C19 C9 103.0(5) . . ?
N11 C19 C9 103.6(5) . . ?
N4 C19 H19 111.7 . . ?
N11 C19 H19 111.7 . . ?
C9 C19 H19 111.7 . . ?
N19 C20 N5 112.2(5) . . ?
N19 C20 H20A 109.2 . . ?
N5 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
N5 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N11 C21 N7 113.2(5) . . ?
N11 C21 H21A 108.9 . . ?
N7 C21 H21A 108.9 . . ?
N11 C21 H21B 108.9 . . ?
N7 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N13 C22 N10 113.4(5) . . ?
N13 C22 H22A 108.9 . . ?
N10 C22 H22A 108.9 . . ?
N13 C22 H22B 108.9 . . ?
N10 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N13 C23 N2 115.2(5) . . ?
N13 C23 C24 104.1(5) . . ?
N2 C23 C24 102.8(5) . . ?
N13 C23 H23 111.4 . . ?
N2 C23 H23 111.4 . . ?
C24 C23 H23 111.4 . . ?
N9 C24 N18 115.1(5) . . ?
N9 C24 C23 103.8(5) . . ?
N18 C24 C23 102.5(5) . . ?
N9 C24 H24 111.6 . . ?
N18 C24 H24 111.6 . . ?
C23 C24 H24 111.6 . . ?
O8 C25 N4 127.4(6) . . ?
O8 C25 N8 123.2(6) . . ?
N4 C25 N8 109.4(5) . . ?
N22 C26 N20 113.5(5) . . ?
N22 C26 H26A 108.9 . . ?
N20 C26 H26A 108.9 . . ?
N22 C26 H26B 108.9 . . ?
N20 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N8 C27 N23 115.0(5) . . ?
N8 C27 H27A 108.5 . . ?
N23 C27 H27A 108.5 . . ?
N8 C27 H27B 108.5 . . ?
N23 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
O9 C28 N15 125.4(6) . . ?
O9 C28 N25 126.4(6) . . ?
N15 C28 N25 108.2(6) . . ?
O15 C29 N17 126.3(6) . . ?
O15 C29 N20 125.8(6) . . ?
N17 C29 N20 107.8(5) . . ?
N24 C30 N25 116.5(5) . . ?
N24 C30 C35 102.9(5) . . ?
N25 C30 C35 102.5(4) . . ?
N24 C30 H30 111.4 . . ?
N25 C30 H30 111.4 . . ?
C35 C30 H30 111.4 . . ?
N12 C31 N24 115.5(5) . . ?
N12 C31 H31A 108.4 . . ?
N24 C31 H31A 108.4 . . ?
N12 C31 H31B 108.4 . . ?
N24 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
O12 C32 N18 126.0(6) . . ?
O12 C32 N13 125.7(6) . . ?
N18 C32 N13 108.2(5) . . ?
O13 C33 N10 125.9(6) . . ?
O13 C33 N21 125.0(6) . . ?
N10 C33 N21 109.1(5) . . ?
N16 C34 N20 114.3(5) . . ?
N16 C34 C16 104.4(5) . . ?
N20 C34 C16 103.9(5) . . ?
N16 C34 H34 111.3 . . ?
N20 C34 H34 111.3 . . ?
C16 C34 H34 111.3 . . ?
N15 C35 N7 115.4(5) . . ?
N15 C35 C30 103.7(5) . . ?
N7 C35 C30 103.2(5) . . ?
N15 C35 H35 111.3 . . ?
N7 C35 H35 111.3 . . ?
C30 C35 H35 111.3 . . ?
N25 C36 N21 114.0(5) . . ?
N25 C36 H36A 108.8 . . ?
N21 C36 H36A 108.8 . . ?
N25 C36 H36B 108.8 . . ?
N21 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O11 C37 N24 127.4(6) . . ?
O11 C37 N7 125.2(6) . . ?
N24 C37 N7 107.4(5) . . ?
N21 C38 N12 112.7(5) . . ?
N21 C38 C11 110.8(5) . . ?
N12 C38 C11 111.7(5) . . ?
N21 C38 C17 102.3(4) . . ?
N12 C38 C17 102.5(5) . . ?
C11 C38 C17 116.4(5) . . ?
O10 C39 N3 125.3(6) . . ?
O10 C39 N16 126.3(6) . . ?
N3 C39 N16 108.4(5) . . ?
O14 C40 N14 126.2(6) . . ?
O14 C40 N12 125.0(6) . . ?
N14 C40 N12 108.7(5) . . ?
O7 C41 N6 127.4(6) . . ?
O7 C41 N23 124.9(6) . . ?
N6 C41 N23 107.8(5) . . ?
N6 C42 N22 115.0(5) . . ?
N6 C42 C5 111.5(5) . . ?
N22 C42 C5 111.5(5) . . ?
N6 C42 C13 101.6(5) . . ?
N22 C42 C13 102.8(4) . . ?
C5 C42 C13 113.7(5) . . ?
O6 C43 N19 126.1(6) . . ?
O6 C43 N22 124.3(6) . . ?
N19 C43 N22 109.4(5) . . ?
C3 N1 H1A 109.5 . . ?
C3 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C3 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C12 N2 C23 112.1(5) . . ?
C12 N2 C18 122.3(5) . . ?
C23 N2 C18 122.9(5) . . ?
C39 N3 C16 112.1(5) . . ?
C39 N3 C8 123.7(5) . . ?
C16 N3 C8 122.1(5) . . ?
C25 N4 C19 113.7(5) . . ?
C25 N4 C6 122.9(6) . . ?
C19 N4 C6 122.8(5) . . ?
C14 N5 C9 112.0(5) . . ?
C14 N5 C20 123.3(5) . . ?
C9 N5 C20 123.1(5) . . ?
C41 N6 C42 114.7(5) . . ?
C41 N6 C15 118.6(5) . . ?
C42 N6 C15 126.6(5) . . ?
C37 N7 C21 122.3(5) . . ?
C37 N7 C35 112.0(5) . . ?
C21 N7 C35 124.1(5) . . ?
C25 N8 C27 124.6(5) . . ?
C25 N8 C9 110.2(5) . . ?
C27 N8 C9 121.7(5) . . ?
C12 N9 C10 122.7(6) . . ?
C12 N9 C24 111.8(5) . . ?
C10 N9 C24 123.7(6) . . ?
C33 N10 C17 113.4(5) . . ?
C33 N10 C22 120.0(5) . . ?
C17 N10 C22 126.6(5) . . ?
C14 N11 C21 121.2(5) . . ?
C14 N11 C19 110.8(5) . . ?
C21 N11 C19 122.4(5) . . ?
C40 N12 C31 120.9(5) . . ?
C40 N12 C38 112.6(5) . . ?
C31 N12 C38 126.3(5) . . ?
C32 N13 C22 123.6(5) . . ?
C32 N13 C23 112.3(5) . . ?
C22 N13 C23 123.2(5) . . ?
C40 N14 C18 120.7(5) . . ?
C40 N14 C17 114.0(5) . . ?
C18 N14 C17 124.3(5) . . ?
C28 N15 C35 112.5(5) . . ?
C28 N15 C6 122.8(6) . . ?
C35 N15 C6 123.6(6) . . ?
C39 N16 C15 121.4(5) . . ?
C39 N16 C34 111.2(5) . . ?
C15 N16 C34 125.1(5) . . ?
C29 N17 C16 113.2(5) . . ?
C29 N17 C10 122.4(6) . . ?
C16 N17 C10 122.9(5) . . ?
C32 N18 C8 122.5(5) . . ?
C32 N18 C24 112.3(5) . . ?
C8 N18 C24 122.4(5) . . ?
C43 N19 C20 120.0(5) . . ?
C43 N19 C13 113.1(5) . . ?
C20 N19 C13 126.0(5) . . ?
C29 N20 C34 112.4(5) . . ?
C29 N20 C26 122.3(5) . . ?
C34 N20 C26 124.4(5) . . ?
C33 N21 C36 120.5(5) . . ?
C33 N21 C38 111.9(5) . . ?
C36 N21 C38 126.3(5) . . ?
C43 N22 C26 120.7(5) . . ?
C43 N22 C42 112.8(5) . . ?
C26 N22 C42 126.5(5) . . ?
C41 N23 C13 113.2(5) . . ?
C41 N23 C27 120.7(5) . . ?
C13 N23 C27 126.1(5) . . ?
C37 N24 C30 114.1(5) . . ?
C37 N24 C31 122.3(5) . . ?
C30 N24 C31 123.4(5) . . ?
C28 N25 C36 122.7(5) . . ?
C28 N25 C30 112.6(5) . . ?
C36 N25 C30 122.4(5) . . ?
C1 O1 H1 109.5 . . ?
C2 O3 H3A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.082

# 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 0.000 0.713 0.000 359 123 ' '
2 0.400 0.436 0.260 10 1 ' '
3 0.600 0.936 0.740 10 1 ' '
_platon_squeeze_details          
;                                                           
;
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525005'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex5
_chemical_name_common            'D-Ser?TMeQ[6].Cl.10H2O '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H72 Cl N25 O25'
_chemical_formula_weight         1374.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.219(3)
_cell_length_b                   17.089(4)
_cell_length_c                   15.467(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.608(7)
_cell_angle_gamma                90.00
_cell_volume                     3225.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5363
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      21.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29449
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6494
_reflns_number_gt                5069
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin,SQUEEZE
;

_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)+(0.1783P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 4725 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_number_reflns         6494
_refine_ls_number_parameters     849
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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
O1 O 0.8146(4) 0.6036(3) 0.2627(3) 0.0479(11) Uani 1 1 d . . .
O2 O 1.0958(4) 0.5140(3) 0.3195(3) 0.0440(10) Uani 1 1 d . . .
O3 O 1.2864(4) 0.5947(3) 0.5080(3) 0.0457(11) Uani 1 1 d . . .
O4 O 0.9445(4) 0.8074(3) 0.5857(3) 0.0477(11) Uani 1 1 d . . .
O5 O 0.7442(4) 0.7452(3) 0.3878(3) 0.0455(11) Uani 1 1 d . . .
O6 O 1.2111(4) 0.7319(3) 0.6427(4) 0.0569(13) Uani 1 1 d . . .
O7 O 0.8323(4) 0.9932(3) 0.1544(3) 0.0441(11) Uani 1 1 d . . .
O8 O 1.1822(4) 0.8023(3) 0.1126(3) 0.0462(11) Uani 1 1 d . . .
O9 O 1.3437(4) 0.9855(3) 0.4295(3) 0.0381(9) Uani 1 1 d . . .
O10 O 1.4136(4) 0.8576(2) 0.3149(3) 0.0382(10) Uani 1 1 d . . .
O11 O 1.0506(4) 1.0587(3) 0.3481(3) 0.0482(12) Uani 1 1 d . . .
O12 O 0.8953(4) 0.8690(3) 0.0262(3) 0.0485(11) Uani 1 1 d . . .
N1 N 0.8614(4) 0.6279(3) 0.1363(4) 0.0379(11) Uani 1 1 d . . .
N2 N 1.0802(4) 0.6891(3) 0.0925(3) 0.0379(11) Uani 1 1 d . . .
N3 N 1.2544(4) 0.6854(3) 0.1886(3) 0.0327(10) Uani 1 1 d . . .
N4 N 1.2839(4) 0.9622(3) 0.5497(4) 0.0339(11) Uani 1 1 d . . .
N5 N 1.3748(4) 0.6127(3) 0.4072(3) 0.0342(11) Uani 1 1 d . . .
N6 N 0.7650(4) 0.9758(3) 0.2703(3) 0.0324(10) Uani 1 1 d . . .
N7 N 0.6701(4) 0.7975(3) 0.2391(3) 0.0364(11) Uani 1 1 d . . .
N8 N 1.0970(4) 1.0072(3) 0.4958(4) 0.0375(11) Uani 1 1 d . . .
N9 N 0.9220(4) 1.0192(3) 0.4045(3) 0.0339(11) Uani 1 1 d . . .
N10 N 0.8943(4) 0.7346(3) 0.0434(3) 0.0363(11) Uani 1 1 d . . .
N11 N 1.3575(4) 0.7855(3) 0.6178(4) 0.0393(11) Uani 1 1 d . . .
N12 N 1.4197(4) 0.8904(3) 0.5429(3) 0.0318(10) Uani 1 1 d . . .
N13 N 1.2212(4) 0.5722(3) 0.2688(3) 0.0356(11) Uani 1 1 d . . .
N14 N 1.0533(4) 0.9148(3) 0.5952(4) 0.0369(11) Uani 1 1 d . . .
N15 N 1.4827(4) 0.7934(3) 0.4567(3) 0.0334(10) Uani 1 1 d . . .
N16 N 1.4113(4) 0.7244(3) 0.3263(3) 0.0358(11) Uani 1 1 d . . .
N17 N 0.8799(4) 0.9173(3) 0.4952(3) 0.0340(11) Uani 1 1 d . . .
N18 N 1.2382(4) 0.8646(3) 0.6446(4) 0.0395(12) Uani 1 1 d . . .
N19 N 1.0442(4) 0.5789(3) 0.1793(3) 0.0345(11) Uani 1 1 d . . .
N20 N 0.7009(4) 0.9012(3) 0.1433(3) 0.0371(11) Uani 1 1 d . . .
N21 N 0.7613(4) 0.8045(3) 0.0573(3) 0.0354(11) Uani 1 1 d . . .
N22 N 0.7330(4) 0.7019(3) 0.1567(3) 0.0380(11) Uani 1 1 d . . .
N23 N 0.7187(4) 0.8774(3) 0.3622(3) 0.0350(11) Uani 1 1 d . . .
N24 N 1.4167(4) 0.6912(3) 0.5311(4) 0.0355(11) Uani 1 1 d . . .
C25 C 1.4944(5) 0.7135(3) 0.4909(4) 0.0318(12) Uani 1 1 d . . .
C29 C 1.4330(4) 0.7981(4) 0.3611(4) 0.0323(12) Uani 1 1 d . . .
C40 C 0.8042(5) 0.6404(3) 0.1925(4) 0.0324(12) Uani 1 1 d . . .
C39 C 0.7145(4) 0.8010(4) 0.3344(4) 0.0331(12) Uani 1 1 d . . .
C38 C 1.3176(4) 0.9173(4) 0.6353(4) 0.0333(12) Uani 1 1 d . . .
H38A H 1.3483 0.9512 0.6903 0.040 Uiso 1 1 calc R . .
C31 C 1.4165(5) 0.7145(4) 0.6203(4) 0.0383(13) Uani 1 1 d . . .
H31A H 1.3846 0.6728 0.6440 0.046 Uiso 1 1 calc R . .
H31B H 1.4917 0.7212 0.6639 0.046 Uiso 1 1 calc R . .
C37 C 1.3467(4) 0.9488(3) 0.4988(4) 0.0316(12) Uani 1 1 d . . .
C36 C 1.5052(5) 0.8640(4) 0.5138(5) 0.0363(13) Uani 1 1 d . . .
H36A H 1.5706 0.8550 0.5694 0.044 Uiso 1 1 calc R . .
H36B H 1.5214 0.9059 0.4788 0.044 Uiso 1 1 calc R . .
C35 C 1.3509(4) 0.6287(3) 0.4842(4) 0.0339(13) Uani 1 1 d . . .
C34 C 1.2625(5) 0.7877(4) 0.6355(4) 0.0367(13) Uani 1 1 d . . .
C33 C 0.7731(5) 0.9598(4) 0.1875(4) 0.0361(13) Uani 1 1 d . . .
C32 C 0.7273(5) 0.7241(3) 0.0639(4) 0.0304(12) Uani 1 1 d . . .
H32A H 0.6555 0.7123 0.0151 0.036 Uiso 1 1 calc R . .
C30 C 1.3193(5) 0.5478(3) 0.3459(4) 0.0356(13) Uani 1 1 d . . .
H30A H 1.3693 0.5240 0.3211 0.043 Uiso 1 1 calc R . .
H30B H 1.3002 0.5084 0.3822 0.043 Uiso 1 1 calc R . .
C28 C 0.8554(5) 0.8096(3) 0.0419(4) 0.0339(13) Uani 1 1 d . . .
C27 C 0.6503(5) 0.7232(3) 0.1915(4) 0.0321(12) Uani 1 1 d . . .
H27A H 0.6464 0.6830 0.2343 0.039 Uiso 1 1 calc R . .
H27B H 0.5798 0.7251 0.1394 0.039 Uiso 1 1 calc R . .
C26 C 0.6368(4) 0.8742(3) 0.1964(4) 0.0301(11) Uani 1 1 d . . .
C24 C 1.3672(5) 0.7105(4) 0.2257(4) 0.0379(13) Uani 1 1 d . . .
H24A H 1.3732 0.7583 0.1942 0.045 Uiso 1 1 calc R . .
H24B H 1.4113 0.6709 0.2118 0.045 Uiso 1 1 calc R . .
C23 C 1.1728(5) 0.7325(3) 0.1303(4) 0.0351(13) Uani 1 1 d . . .
C22 C 0.8248(5) 1.0425(3) 0.3251(4) 0.0340(12) Uani 1 1 d . . .
H22A H 0.8460 1.0768 0.2850 0.041 Uiso 1 1 calc R . .
H22B H 0.7768 1.0718 0.3474 0.041 Uiso 1 1 calc R . .
C21 C 0.7647(5) 0.8981(4) 0.4597(4) 0.0336(13) Uani 1 1 d . . .
H21A H 0.7540 0.8548 0.4958 0.040 Uiso 1 1 calc R . .
H21B H 0.7248 0.9427 0.4694 0.040 Uiso 1 1 calc R . .
C20 C 0.8190(5) 0.6755(4) 0.0526(4) 0.0361(13) Uani 1 1 d . . .
H20A H 0.7901 0.6427 -0.0035 0.043 Uiso 1 1 calc R . .
C19 C 0.6933(5) 0.8713(4) 0.0542(4) 0.0347(12) Uani 1 1 d . . .
H19A H 0.7122 0.9131 0.0207 0.042 Uiso 1 1 calc R . .
H19B H 0.6176 0.8571 0.0184 0.042 Uiso 1 1 calc R . .
C18 C 1.2211(5) 0.6048(3) 0.1838(4) 0.0318(12) Uani 1 1 d . . .
H18A H 1.2630 0.5720 0.1574 0.038 Uiso 1 1 calc R . .
C17 C 0.9586(5) 0.8720(3) 0.5618(4) 0.0347(12) Uani 1 1 d . . .
C16 C 1.0400(5) 0.9930(3) 0.5582(4) 0.0330(12) Uani 1 1 d . . .
H16A H 1.0591 1.0322 0.6082 0.040 Uiso 1 1 calc R . .
C15 C 1.2100(5) 1.0295(3) 0.5317(4) 0.0349(12) Uani 1 1 d . . .
H15A H 1.2267 1.0585 0.5894 0.042 Uiso 1 1 calc R . .
H15B H 1.2227 1.0640 0.4870 0.042 Uiso 1 1 calc R . .
C14 C 1.4072(5) 0.8625(4) 0.6259(4) 0.0362(13) Uani 1 1 d . . .
H14A H 1.4760 0.8659 0.6809 0.043 Uiso 1 1 calc R . .
C13 C 1.0253(5) 1.0322(3) 0.4108(4) 0.0321(12) Uani 1 1 d . . .
C12 C 0.9183(5) 0.9966(3) 0.4944(4) 0.0328(12) Uani 1 1 d . . .
H12A H 0.8781 1.0346 0.5166 0.039 Uiso 1 1 calc R . .
C11 C 0.9841(5) 0.7167(4) 0.0170(4) 0.0374(13) Uani 1 1 d . . .
H11A H 1.0030 0.7633 -0.0093 0.045 Uiso 1 1 calc R . .
H11B H 0.9608 0.6771 -0.0317 0.045 Uiso 1 1 calc R . .
C10 C 1.0974(5) 0.6075(3) 0.1172(4) 0.0317(12) Uani 1 1 d . . .
H10A H 1.0816 0.5740 0.0622 0.038 Uiso 1 1 calc R . .
C9 C 0.6788(4) 0.9326(4) 0.2852(4) 0.0324(12) Uani 1 1 d . . .
C8 C 1.1501(5) 0.8880(5) 0.6728(4) 0.0415(14) Uani 1 1 d . . .
H8A H 1.1760 0.9296 0.7187 0.050 Uiso 1 1 calc R . .
H8B H 1.1303 0.8439 0.7026 0.050 Uiso 1 1 calc R . .
C7 C 1.1171(5) 0.5518(3) 0.2610(4) 0.0341(12) Uani 1 1 d . . .
C6 C 1.4577(4) 0.6638(3) 0.3980(4) 0.0304(12) Uani 1 1 d . . .
C5 C 0.9294(5) 0.5603(4) 0.1442(4) 0.0369(13) Uani 1 1 d . . .
H5A H 0.9165 0.5226 0.1858 0.044 Uiso 1 1 calc R . .
H5B H 0.9086 0.5361 0.0831 0.044 Uiso 1 1 calc R . .
C4 C 1.5460(5) 0.6173(4) 0.3806(5) 0.0420(14) Uani 1 1 d . . .
H4A H 1.5143 0.5901 0.3221 0.063 Uiso 1 1 calc R . .
H4B H 1.5779 0.5803 0.4303 0.063 Uiso 1 1 calc R . .
H4C H 1.6018 0.6523 0.3784 0.063 Uiso 1 1 calc R . .
C3 C 1.6118(5) 0.6985(4) 0.5608(5) 0.0436(15) Uani 1 1 d . . .
H3A H 1.6268 0.7308 0.6151 0.065 Uiso 1 1 calc R . .
H3B H 1.6625 0.7109 0.5319 0.065 Uiso 1 1 calc R . .
H3C H 1.6196 0.6445 0.5790 0.065 Uiso 1 1 calc R . .
C2 C 0.5918(6) 0.9880(4) 0.2930(5) 0.0457(15) Uani 1 1 d . . .
H2A H 0.6244 1.0212 0.3466 0.069 Uiso 1 1 calc R . .
H2B H 0.5339 0.9580 0.2997 0.069 Uiso 1 1 calc R . .
H2C H 0.5627 1.0196 0.2375 0.069 Uiso 1 1 calc R . .
C1 C 0.5157(5) 0.8790(4) 0.1378(5) 0.0424(14) Uani 1 1 d . . .
H1A H 0.4970 0.8417 0.0877 0.064 Uiso 1 1 calc R . .
H1B H 0.4979 0.9307 0.1124 0.064 Uiso 1 1 calc R . .
H1C H 0.4752 0.8676 0.1762 0.064 Uiso 1 1 calc R . .
O15 O 0.0507(4) 0.9900(3) 0.0672(3) 0.0570(13) Uani 1 1 d . . .
H15C H -0.0141 0.9925 0.0322 0.086 Uiso 1 1 calc R . .
N25 N 0.2181(5) 0.9375(3) 0.2349(4) 0.0442(13) Uani 1 1 d . . .
H25A H 0.1751 0.9126 0.2583 0.066 Uiso 1 1 calc R . .
H25B H 0.2874 0.9344 0.2752 0.066 Uiso 1 1 calc R . .
H25C H 0.2116 0.9153 0.1810 0.066 Uiso 1 1 calc R . .
O14 O 0.2418(6) 1.1373(4) 0.1699(4) 0.0723(18) Uani 1 1 d . . .
H14B H 0.2979 1.1635 0.1734 0.087 Uiso 1 1 d R . .
C43 C 0.2560(5) 1.0656(4) 0.1785(4) 0.0429(15) Uani 1 1 d . . .
C42 C 0.0654(6) 1.0252(5) 0.1533(5) 0.0535(18) Uani 1 1 d . . .
H42A H 0.0209 0.9984 0.1814 0.064 Uiso 1 1 calc R . .
H42B H 0.0419 1.0794 0.1431 0.064 Uiso 1 1 calc R . .
O13 O 0.3197(5) 1.0282(4) 0.1526(5) 0.082(2) Uani 1 1 d . . .
C41 C 0.1846(5) 1.0213(4) 0.2185(4) 0.0390(13) Uani 1 1 d . . .
H41A H 0.1928 1.0452 0.2784 0.047 Uiso 1 1 calc R . .
O1W O 0.3773(7) 1.2596(5) 0.1745(5) 0.096(2) Uani 1 1 d . . .
O2W O 1.2210(7) 0.3711(4) 0.3165(5) 0.088(2) Uani 1 1 d . . .
O3W O 0.9640(7) 0.6793(4) 0.4663(5) 0.088(2) Uani 1 1 d . . .
O4W O 0.7419(11) 0.9093(6) -0.1574(6) 0.130(4) Uani 1 1 d . . .
O5W O 0.4575(14) 0.7971(15) -0.1164(14) 0.125(7) Uani 0.50 1 d P . .
O6W O 1.5510(14) 1.1020(11) 0.9358(10) 0.096(5) Uani 0.50 1 d P . .
O7W O 0.7799(10) 1.1160(9) 0.0287(9) 0.160(5) Uani 1 1 d . . .
O8W O 1.5412(8) 0.9886(8) 0.8086(8) 0.148(5) Uani 1 1 d . . .
O9W O 1.0888(13) 0.7106(8) 0.3685(14) 0.192(7) Uani 1 1 d . . .
O10W O 0.1208(15) 0.8639(6) 0.3456(13) 0.192(7) Uani 1 1 d . . .
O11W O 1.186(3) 0.8783(15) -0.0525(15) 0.169(13) Uani 0.50 1 d P . .


_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
O1 C40 1.216(8) . ?
O2 C7 1.229(8) . ?
O3 C35 1.201(7) . ?
O4 C17 1.201(8) . ?
O5 C39 1.223(8) . ?
O6 C34 1.201(8) . ?
O7 C33 1.228(8) . ?
O8 C23 1.240(8) . ?
O9 C37 1.230(7) . ?
O10 C29 1.212(8) . ?
O11 C13 1.228(8) . ?
O12 C28 1.211(8) . ?
N1 C40 1.370(8) . ?
N1 C5 1.440(8) . ?
N1 C20 1.447(8) . ?
N2 C23 1.357(8) . ?
N2 C11 1.435(8) . ?
N2 C10 1.440(8) . ?
N3 C23 1.370(8) . ?
N3 C18 1.438(8) . ?
N3 C24 1.442(8) . ?
N4 C37 1.366(8) . ?
N4 C38 1.445(8) . ?
N4 C15 1.465(7) . ?
N5 C35 1.372(8) . ?
N5 C6 1.452(7) . ?
N5 C30 1.461(8) . ?
N6 C33 1.354(8) . ?
N6 C9 1.448(7) . ?
N6 C22 1.458(7) . ?
N7 C39 1.363(7) . ?
N7 C27 1.440(8) . ?
N7 C26 1.457(8) . ?
N8 C13 1.361(8) . ?
N8 C15 1.431(8) . ?
N8 C16 1.454(8) . ?
N9 C13 1.350(8) . ?
N9 C22 1.451(7) . ?
N9 C12 1.463(8) . ?
N10 C28 1.378(8) . ?
N10 C11 1.429(8) . ?
N10 C20 1.463(8) . ?
N11 C34 1.384(8) . ?
N11 C31 1.434(8) . ?
N11 C14 1.454(8) . ?
N12 C37 1.373(7) . ?
N12 C14 1.438(8) . ?
N12 C36 1.440(8) . ?
N13 C7 1.379(8) . ?
N13 C18 1.428(8) . ?
N13 C30 1.446(8) . ?
N14 C17 1.368(8) . ?
N14 C16 1.438(8) . ?
N14 C8 1.452(8) . ?
N15 C29 1.370(7) . ?
N15 C25 1.450(8) . ?
N15 C36 1.457(8) . ?
N16 C29 1.355(8) . ?
N16 C24 1.457(8) . ?
N16 C6 1.468(7) . ?
N17 C17 1.386(8) . ?
N17 C21 1.444(7) . ?
N17 C12 1.449(8) . ?
N18 C34 1.372(9) . ?
N18 C38 1.431(8) . ?
N18 C8 1.448(8) . ?
N19 C7 1.343(8) . ?
N19 C5 1.437(7) . ?
N19 C10 1.475(8) . ?
N20 C33 1.371(8) . ?
N20 C19 1.436(8) . ?
N20 C26 1.463(8) . ?
N21 C28 1.356(8) . ?
N21 C19 1.443(8) . ?
N21 C32 1.461(8) . ?
N22 C40 1.377(8) . ?
N22 C27 1.439(8) . ?
N22 C32 1.458(7) . ?
N23 C39 1.370(8) . ?
N23 C21 1.436(7) . ?
N23 C9 1.451(8) . ?
N24 C35 1.391(8) . ?
N24 C31 1.437(9) . ?
N24 C25 1.441(8) . ?
C25 C3 1.534(8) . ?
C25 C6 1.577(8) . ?
C38 C14 1.561(8) . ?
C38 H38A 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C32 C20 1.533(9) . ?
C32 H32A 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C1 1.508(8) . ?
C26 C9 1.615(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 H20A 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 C10 1.562(8) . ?
C18 H18A 0.9800 . ?
C16 C12 1.532(8) . ?
C16 H16A 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9800 . ?
C12 H12A 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9800 . ?
C9 C2 1.529(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 C4 1.519(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O15 C42 1.404(10) . ?
O15 H15C 0.8200 . ?
N25 C41 1.493(8) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
O14 C43 1.239(10) . ?
O14 H14B 0.8500 . ?
C43 O13 1.240(9) . ?
C43 C41 1.515(9) . ?
C42 C41 1.511(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 H41A 0.9800 . ?

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
C40 N1 C5 123.4(5) . . ?
C40 N1 C20 111.2(5) . . ?
C5 N1 C20 122.8(5) . . ?
C23 N2 C11 122.7(5) . . ?
C23 N2 C10 113.0(5) . . ?
C11 N2 C10 122.3(5) . . ?
C23 N3 C18 112.4(5) . . ?
C23 N3 C24 121.3(5) . . ?
C18 N3 C24 123.7(5) . . ?
C37 N4 C38 113.4(5) . . ?
C37 N4 C15 122.1(5) . . ?
C38 N4 C15 122.6(5) . . ?
C35 N5 C6 113.6(5) . . ?
C35 N5 C30 119.4(5) . . ?
C6 N5 C30 127.0(5) . . ?
C33 N6 C9 113.6(5) . . ?
C33 N6 C22 119.0(5) . . ?
C9 N6 C22 126.2(5) . . ?
C39 N7 C27 120.6(5) . . ?
C39 N7 C26 112.4(5) . . ?
C27 N7 C26 126.7(4) . . ?
C13 N8 C15 121.7(5) . . ?
C13 N8 C16 110.4(5) . . ?
C15 N8 C16 121.2(5) . . ?
C13 N9 C22 123.9(5) . . ?
C13 N9 C12 112.2(5) . . ?
C22 N9 C12 122.4(5) . . ?
C28 N10 C11 122.7(5) . . ?
C28 N10 C20 112.3(5) . . ?
C11 N10 C20 123.5(5) . . ?
C34 N11 C31 122.9(5) . . ?
C34 N11 C14 111.8(5) . . ?
C31 N11 C14 122.6(5) . . ?
C37 N12 C14 112.6(5) . . ?
C37 N12 C36 123.9(5) . . ?
C14 N12 C36 123.3(5) . . ?
C7 N13 C18 111.8(5) . . ?
C7 N13 C30 123.2(5) . . ?
C18 N13 C30 123.7(5) . . ?
C17 N14 C16 113.1(5) . . ?
C17 N14 C8 122.1(5) . . ?
C16 N14 C8 123.8(5) . . ?
C29 N15 C25 112.9(5) . . ?
C29 N15 C36 120.5(5) . . ?
C25 N15 C36 126.2(5) . . ?
C29 N16 C24 120.9(5) . . ?
C29 N16 C6 113.1(5) . . ?
C24 N16 C6 124.8(5) . . ?
C17 N17 C21 122.5(5) . . ?
C17 N17 C12 111.3(4) . . ?
C21 N17 C12 122.1(5) . . ?
C34 N18 C38 112.5(5) . . ?
C34 N18 C8 122.8(6) . . ?
C38 N18 C8 124.2(6) . . ?
C7 N19 C5 123.4(5) . . ?
C7 N19 C10 112.2(5) . . ?
C5 N19 C10 121.7(5) . . ?
C33 N20 C19 121.1(5) . . ?
C33 N20 C26 113.2(5) . . ?
C19 N20 C26 125.7(5) . . ?
C28 N21 C19 123.1(5) . . ?
C28 N21 C32 113.6(5) . . ?
C19 N21 C32 122.8(5) . . ?
C40 N22 C27 122.9(5) . . ?
C40 N22 C32 111.3(5) . . ?
C27 N22 C32 122.9(5) . . ?
C39 N23 C21 120.9(5) . . ?
C39 N23 C9 113.9(5) . . ?
C21 N23 C9 125.1(5) . . ?
C35 N24 C31 118.8(5) . . ?
C35 N24 C25 112.6(5) . . ?
C31 N24 C25 127.2(5) . . ?
N24 C25 N15 114.4(5) . . ?
N24 C25 C3 110.4(5) . . ?
N15 C25 C3 110.6(5) . . ?
N24 C25 C6 103.3(4) . . ?
N15 C25 C6 102.8(4) . . ?
C3 C25 C6 115.2(5) . . ?
O10 C29 N16 125.5(5) . . ?
O10 C29 N15 126.2(6) . . ?
N16 C29 N15 108.4(5) . . ?
O1 C40 N1 125.8(6) . . ?
O1 C40 N22 125.4(6) . . ?
N1 C40 N22 108.8(5) . . ?
O5 C39 N7 126.1(6) . . ?
O5 C39 N23 124.6(5) . . ?
N7 C39 N23 109.2(5) . . ?
N18 C38 N4 116.6(4) . . ?
N18 C38 C14 104.1(5) . . ?
N4 C38 C14 102.2(5) . . ?
N18 C38 H38A 111.1 . . ?
N4 C38 H38A 111.1 . . ?
C14 C38 H38A 111.1 . . ?
N11 C31 N24 114.2(5) . . ?
N11 C31 H31A 108.7 . . ?
N24 C31 H31A 108.7 . . ?
N11 C31 H31B 108.7 . . ?
N24 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O9 C37 N4 126.4(5) . . ?
O9 C37 N12 125.8(5) . . ?
N4 C37 N12 107.6(5) . . ?
N12 C36 N15 116.5(5) . . ?
N12 C36 H36A 108.2 . . ?
N15 C36 H36A 108.2 . . ?
N12 C36 H36B 108.2 . . ?
N15 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
O3 C35 N5 126.6(6) . . ?
O3 C35 N24 126.0(6) . . ?
N5 C35 N24 107.4(5) . . ?
O6 C34 N18 126.0(6) . . ?
O6 C34 N11 125.8(6) . . ?
N18 C34 N11 108.2(5) . . ?
O7 C33 N6 126.5(6) . . ?
O7 C33 N20 124.4(6) . . ?
N6 C33 N20 109.1(5) . . ?
N22 C32 N21 114.4(5) . . ?
N22 C32 C20 103.1(4) . . ?
N21 C32 C20 102.9(5) . . ?
N22 C32 H32A 111.9 . . ?
N21 C32 H32A 111.9 . . ?
C20 C32 H32A 111.9 . . ?
N13 C30 N5 112.5(5) . . ?
N13 C30 H30A 109.1 . . ?
N5 C30 H30A 109.1 . . ?
N13 C30 H30B 109.1 . . ?
N5 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
O12 C28 N21 126.0(6) . . ?
O12 C28 N10 126.5(6) . . ?
N21 C28 N10 107.4(5) . . ?
N22 C27 N7 113.5(5) . . ?
N22 C27 H27A 108.9 . . ?
N7 C27 H27A 108.9 . . ?
N22 C27 H27B 108.9 . . ?
N7 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N7 C26 N20 113.5(5) . . ?
N7 C26 C1 112.8(5) . . ?
N20 C26 C1 110.9(5) . . ?
N7 C26 C9 103.0(4) . . ?
N20 C26 C9 101.4(4) . . ?
C1 C26 C9 114.5(5) . . ?
N3 C24 N16 113.7(5) . . ?
N3 C24 H24A 108.8 . . ?
N16 C24 H24A 108.8 . . ?
N3 C24 H24B 108.8 . . ?
N16 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O8 C23 N2 125.6(6) . . ?
O8 C23 N3 126.1(6) . . ?
N2 C23 N3 108.2(5) . . ?
N9 C22 N6 112.5(5) . . ?
N9 C22 H22A 109.1 . . ?
N6 C22 H22A 109.1 . . ?
N9 C22 H22B 109.1 . . ?
N6 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N23 C21 N17 114.5(5) . . ?
N23 C21 H21A 108.6 . . ?
N17 C21 H21A 108.6 . . ?
N23 C21 H21B 108.6 . . ?
N17 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N1 C20 N10 115.5(5) . . ?
N1 C20 C32 104.7(5) . . ?
N10 C20 C32 103.6(5) . . ?
N1 C20 H20A 110.8 . . ?
N10 C20 H20A 110.8 . . ?
C32 C20 H20A 110.8 . . ?
N20 C19 N21 115.9(5) . . ?
N20 C19 H19A 108.3 . . ?
N21 C19 H19A 108.3 . . ?
N20 C19 H19B 108.3 . . ?
N21 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
N13 C18 N3 115.7(5) . . ?
N13 C18 C10 104.4(4) . . ?
N3 C18 C10 103.2(4) . . ?
N13 C18 H18A 111.0 . . ?
N3 C18 H18A 111.0 . . ?
C10 C18 H18A 111.0 . . ?
O4 C17 N14 127.1(6) . . ?
O4 C17 N17 125.5(6) . . ?
N14 C17 N17 107.4(5) . . ?
N14 C16 N8 113.9(5) . . ?
N14 C16 C12 103.4(5) . . ?
N8 C16 C12 104.5(5) . . ?
N14 C16 H16A 111.5 . . ?
N8 C16 H16A 111.5 . . ?
C12 C16 H16A 111.5 . . ?
N8 C15 N4 112.7(5) . . ?
N8 C15 H15A 109.1 . . ?
N4 C15 H15A 109.1 . . ?
N8 C15 H15B 109.1 . . ?
N4 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N12 C14 N11 115.3(5) . . ?
N12 C14 C38 103.7(5) . . ?
N11 C14 C38 102.5(5) . . ?
N12 C14 H14A 111.6 . . ?
N11 C14 H14A 111.6 . . ?
C38 C14 H14A 111.6 . . ?
O11 C13 N9 125.4(5) . . ?
O11 C13 N8 125.4(5) . . ?
N9 C13 N8 109.1(5) . . ?
N17 C12 N9 113.2(5) . . ?
N17 C12 C16 104.0(5) . . ?
N9 C12 C16 102.2(5) . . ?
N17 C12 H12A 112.2 . . ?
N9 C12 H12A 112.2 . . ?
C16 C12 H12A 112.2 . . ?
N10 C11 N2 114.2(5) . . ?
N10 C11 H11A 108.7 . . ?
N2 C11 H11A 108.7 . . ?
N10 C11 H11B 108.7 . . ?
N2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C10 N19 115.3(5) . . ?
N2 C10 C18 102.9(4) . . ?
N19 C10 C18 101.6(4) . . ?
N2 C10 H10A 112.1 . . ?
N19 C10 H10A 112.1 . . ?
C18 C10 H10A 112.1 . . ?
N6 C9 N23 113.7(4) . . ?
N6 C9 C2 111.0(5) . . ?
N23 C9 C2 112.6(5) . . ?
N6 C9 C26 102.4(4) . . ?
N23 C9 C26 101.2(4) . . ?
C2 C9 C26 115.3(5) . . ?
N18 C8 N14 113.2(5) . . ?
N18 C8 H8A 108.9 . . ?
N14 C8 H8A 108.9 . . ?
N18 C8 H8B 108.9 . . ?
N14 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
O2 C7 N19 126.1(6) . . ?
O2 C7 N13 124.9(6) . . ?
N19 C7 N13 109.0(5) . . ?
N5 C6 N16 112.8(4) . . ?
N5 C6 C4 111.3(5) . . ?
N16 C6 C4 111.2(5) . . ?
N5 C6 C25 102.3(4) . . ?
N16 C6 C25 101.6(4) . . ?
C4 C6 C25 117.1(5) . . ?
N19 C5 N1 112.9(5) . . ?
N19 C5 H5A 109.0 . . ?
N1 C5 H5A 109.0 . . ?
N19 C5 H5B 109.0 . . ?
N1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 C3 H3A 109.5 . . ?
C25 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C25 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C2 H2A 109.5 . . ?
C9 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C9 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C1 H1A 109.5 . . ?
C26 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C26 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C42 O15 H15C 109.5 . . ?
C41 N25 H25A 109.5 . . ?
C41 N25 H25B 109.5 . . ?
H25A N25 H25B 109.5 . . ?
C41 N25 H25C 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
C43 O14 H14B 114.9 . . ?
O14 C43 O13 124.7(7) . . ?
O14 C43 C41 116.4(7) . . ?
O13 C43 C41 118.8(7) . . ?
O15 C42 C41 110.0(6) . . ?
O15 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
O15 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N25 C41 C42 108.7(5) . . ?
N25 C41 C43 111.0(5) . . ?
C42 C41 C43 111.1(5) . . ?
N25 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C43 C41 H41A 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.108

# SQUEEZE RESULTS (APPEND TO CIF)                      
# Note: Data are Listed for all Voids in the P1 Unit Ce
# 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 -0.043 0.219 0.215 63 26 ' '
2 0.043 0.719 0.785 62 26 ' '
3 0.095 0.307 0.735 11 1 ' '
4 0.357 0.647 0.797 8 2 ' '
5 0.381 0.975 0.885 21 9 ' '
6 0.619 0.475 0.115 21 9 ' '
7 0.642 0.147 0.203 8 2 ' '
8 0.905 0.807 0.265 11 1 ' '
_platon_squeeze_details          
;                                                      
;
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525003'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex3
_chemical_name_common            {Cd(H2O)5(D-Met)@TMeQ[6]}.(NO3)2.10H2O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H84 Cd N27 O35 S'
_chemical_formula_weight         1707.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.9992(9)
_cell_length_b                   12.9523(5)
_cell_length_c                   12.9670(5)
_cell_angle_alpha                117.1840(10)
_cell_angle_beta                 105.147(2)
_cell_angle_gamma                93.662(2)
_cell_volume                     1690.55(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             887
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18296
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9509
_reflns_number_gt                9281
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin
;

_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)+(0.1077P)²+0.0372P] 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       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 3701 Friedel pairs'
_refine_ls_abs_structure_Flack   0.014(16)
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     982
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.1065(3) 0.5755(3) 0.6017(3) 0.0227(8) Uani 1 1 d . . .
H1 H 0.0375 0.6087 0.5839 0.027 Uiso 1 1 calc R . .
C2 C 0.0789(3) 0.4384(3) 0.5193(3) 0.0225(8) Uani 1 1 d . . .
H2 H -0.0037 0.4077 0.4656 0.027 Uiso 1 1 calc R . .
C3 C 0.3339(3) 0.8540(3) 0.8474(3) 0.0208(8) Uani 1 1 d . . .
C4 C 0.4672(3) 0.9017(3) 0.9335(3) 0.0224(8) Uani 1 1 d . . .
C5 C 0.8230(3) 0.7103(3) 1.0035(3) 0.0233(8) Uani 1 1 d . . .
H5 H 0.9050 0.7454 1.0579 0.028 Uiso 1 1 calc R . .
C6 C 0.7493(3) 0.8069(3) 1.0166(3) 0.0235(8) Uani 1 1 d . . .
H6 H 0.7966 0.8860 1.0802 0.028 Uiso 1 1 calc R . .
C7 C 0.8790(3) 0.4157(3) 0.8864(3) 0.0234(8) Uani 1 1 d . . .
H7 H 0.9618 0.4455 0.9393 0.028 Uiso 1 1 calc R . .
C8 C 0.8491(3) 0.2796(3) 0.8079(3) 0.0229(8) Uani 1 1 d . . .
H8 H 0.9168 0.2453 0.8272 0.027 Uiso 1 1 calc R . .
C9 C 0.6222(3) -0.0029(3) 0.5650(3) 0.0230(8) Uani 1 1 d . . .
C10 C 0.4880(3) -0.0500(3) 0.4773(3) 0.0199(7) Uani 1 1 d . . .
C11 C 0.1396(3) 0.1482(3) 0.4064(3) 0.0202(7) Uani 1 1 d . . .
H11 H 0.0583 0.1159 0.3497 0.024 Uiso 1 1 calc R . .
C12 C 0.2095(3) 0.0485(3) 0.3904(3) 0.0202(7) Uani 1 1 d . . .
H12 H 0.1612 -0.0296 0.3254 0.024 Uiso 1 1 calc R . .
C13 C 0.8275(3) 0.3640(3) 0.6815(3) 0.0212(7) Uani 1 1 d . . .
C14 C 0.7920(3) 0.1439(3) 0.5779(3) 0.0253(8) Uani 1 1 d . . .
H14A H 0.8429 0.0959 0.5980 0.030 Uiso 1 1 calc R . .
H14B H 0.8102 0.1530 0.5135 0.030 Uiso 1 1 calc R . .
C15 C 0.5905(3) 0.0813(3) 0.4358(3) 0.0237(8) Uani 1 1 d . . .
C16 C 0.3831(3) 0.0018(3) 0.3114(3) 0.0216(8) Uani 1 1 d . . .
H16A H 0.3366 -0.0788 0.2660 0.026 Uiso 1 1 calc R . .
H16B H 0.4091 0.0181 0.2545 0.026 Uiso 1 1 calc R . .
C17 C 0.1532(3) 0.3075(3) 0.3458(3) 0.0239(8) Uani 1 1 d . . .
H17A H 0.1926 0.3224 0.2959 0.029 Uiso 1 1 calc R . .
H17B H 0.0709 0.2713 0.2963 0.029 Uiso 1 1 calc R . .
C18 C 0.2208(3) 0.5252(3) 0.4731(3) 0.0197(7) Uani 1 1 d . . .
C19 C 0.2452(3) 0.7381(3) 0.6098(3) 0.0228(8) Uani 1 1 d . . .
H19A H 0.1812 0.7800 0.6185 0.027 Uiso 1 1 calc R . .
H19B H 0.2707 0.7415 0.5462 0.027 Uiso 1 1 calc R . .
C20 C 0.4580(3) 0.8044(3) 0.7256(3) 0.0232(8) Uani 1 1 d . . .
C21 C 0.6589(4) 0.8824(3) 0.8724(3) 0.0264(8) Uani 1 1 d . . .
H21A H 0.6758 0.8832 0.8035 0.032 Uiso 1 1 calc R . .
H21B H 0.6923 0.9609 0.9432 0.032 Uiso 1 1 calc R . .
C22 C 0.7640(3) 0.7155(3) 0.8183(4) 0.0246(8) Uani 1 1 d . . .
C23 C 0.8928(3) 0.5780(3) 0.8282(3) 0.0254(8) Uani 1 1 d . . .
H23A H 0.9705 0.6098 0.8899 0.030 Uiso 1 1 calc R . .
H23B H 0.8999 0.5795 0.7561 0.030 Uiso 1 1 calc R . .
C24 C 0.2960(3) -0.0292(3) 0.5347(3) 0.0233(8) Uani 1 1 d . . .
H24A H 0.2631 -0.1075 0.4633 0.028 Uiso 1 1 calc R . .
H24B H 0.2776 -0.0305 0.6027 0.028 Uiso 1 1 calc R . .
C25 C 0.1939(3) 0.1372(3) 0.5865(3) 0.0239(8) Uani 1 1 d . . .
C26 C 0.0622(3) 0.2752(3) 0.5751(3) 0.0237(8) Uani 1 1 d . . .
H26A H 0.0512 0.2724 0.6454 0.028 Uiso 1 1 calc R . .
H26B H -0.0140 0.2445 0.5109 0.028 Uiso 1 1 calc R . .
C27 C 0.1326(3) 0.4893(3) 0.7280(3) 0.0245(8) Uani 1 1 d . . .
C28 C 0.1663(3) 0.7078(3) 0.8338(3) 0.0245(8) Uani 1 1 d . . .
H28A H 0.1490 0.6976 0.8980 0.029 Uiso 1 1 calc R . .
H28B H 0.1153 0.7565 0.8153 0.029 Uiso 1 1 calc R . .
C29 C 0.3682(3) 0.7686(3) 0.9743(3) 0.0254(8) Uani 1 1 d . . .
C30 C 0.5785(4) 0.8510(3) 1.0998(3) 0.0263(9) Uani 1 1 d . . .
H30A H 0.6233 0.9323 1.1452 0.032 Uiso 1 1 calc R . .
H30B H 0.5550 0.8333 1.1571 0.032 Uiso 1 1 calc R . .
C31 C 0.6708(4) 0.6799(3) 1.0722(3) 0.0271(8) Uani 1 1 d . . .
C32 C 0.8140(4) 0.5526(3) 1.0667(3) 0.0263(8) Uani 1 1 d . . .
H32A H 0.7781 0.5396 1.1199 0.032 Uiso 1 1 calc R . .
H32B H 0.8977 0.5852 1.1112 0.032 Uiso 1 1 calc R . .
C33 C 0.7331(3) 0.3375(3) 0.9362(3) 0.0233(8) Uani 1 1 d . . .
C34 C 0.7056(4) 0.1211(3) 0.8037(3) 0.0273(8) Uani 1 1 d . . .
H34A H 0.7694 0.0785 0.7981 0.033 Uiso 1 1 calc R . .
H34B H 0.6779 0.1205 0.8674 0.033 Uiso 1 1 calc R . .
C35 C 0.4952(3) 0.0530(3) 0.6842(3) 0.0220(8) Uani 1 1 d . . .
C36 C 0.2597(4) 0.9502(3) 0.8648(4) 0.0361(10) Uani 1 1 d . . .
H36A H 0.2543 0.9852 0.9460 0.054 Uiso 1 1 calc R . .
H36B H 0.1818 0.9146 0.8056 0.054 Uiso 1 1 calc R . .
H36C H 0.2968 1.0104 0.8536 0.054 Uiso 1 1 calc R . .
C37 C 0.5082(4) 1.0356(3) 1.0179(4) 0.0325(10) Uani 1 1 d . . .
H37A H 0.4654 1.0617 1.0752 0.049 Uiso 1 1 calc R . .
H37B H 0.4937 1.0748 0.9698 0.049 Uiso 1 1 calc R . .
H37C H 0.5912 1.0545 1.0617 0.049 Uiso 1 1 calc R . .
C38 C 0.4503(4) -0.1834(3) 0.3950(4) 0.0309(9) Uani 1 1 d . . .
H38A H 0.4947 -0.2090 0.3393 0.046 Uiso 1 1 calc R . .
H38B H 0.3676 -0.2042 0.3494 0.046 Uiso 1 1 calc R . .
H38C H 0.4647 -0.2214 0.4443 0.046 Uiso 1 1 calc R . .
C39 C 0.6933(4) -0.0974(3) 0.5544(4) 0.0358(10) Uani 1 1 d . . .
H39A H 0.7013 -0.1354 0.4743 0.054 Uiso 1 1 calc R . .
H39B H 0.6535 -0.1554 0.5667 0.054 Uiso 1 1 calc R . .
H39C H 0.7702 -0.0615 0.6154 0.054 Uiso 1 1 calc R . .
C40 C 0.4733(9) 0.4215(8) 0.7680(7) 0.097(3) Uani 1 1 d . . .
H40A H 0.4259 0.4429 0.8209 0.145 Uiso 1 1 calc R . .
H40B H 0.5544 0.4358 0.8158 0.145 Uiso 1 1 calc R . .
H40C H 0.4463 0.3388 0.7076 0.145 Uiso 1 1 calc R . .
C41 C 0.5554(4) 0.4529(4) 0.6012(4) 0.0348(10) Uani 1 1 d . . .
H41A H 0.6377 0.4861 0.6520 0.042 Uiso 1 1 calc R . .
H41B H 0.5424 0.3671 0.5631 0.042 Uiso 1 1 calc R . .
C42 C 0.5267(4) 0.4893(4) 0.5041(4) 0.0397(12) Uani 1 1 d . . .
H42A H 0.5294 0.5740 0.5439 0.048 Uiso 1 1 calc R . .
H42B H 0.4462 0.4495 0.4504 0.048 Uiso 1 1 calc R . .
C43 C 0.6060(4) 0.4633(3) 0.4260(4) 0.0300(9) Uani 1 1 d . . .
H43 H 0.6840 0.5168 0.4738 0.036 Uiso 1 1 calc R . .
C44 C 0.5469(4) 0.4802(4) 0.3162(4) 0.0346(10) Uani 1 1 d . . .
C45 C 0.2966(3) 0.1781(3) 0.3404(3) 0.0202(8) Uani 1 1 d . . .
N1 N 0.6538(3) 0.7727(3) 1.0500(3) 0.0267(7) Uani 1 1 d . . .
N2 N 0.7623(3) 0.6375(3) 1.0382(3) 0.0265(7) Uani 1 1 d . . .
N3 N 0.7988(3) 0.4394(3) 0.9581(3) 0.0241(7) Uani 1 1 d . . .
N4 N 0.7516(3) 0.2435(3) 0.8393(3) 0.0242(7) Uani 1 1 d . . .
N5 N 0.6100(3) 0.0591(3) 0.6882(3) 0.0223(7) Uani 1 1 d . . .
N6 N 0.4241(3) -0.0038(3) 0.5644(3) 0.0213(7) Uani 1 1 d . . .
N7 N 0.2410(3) 0.0565(2) 0.5100(3) 0.0210(6) Uani 1 1 d . . .
N8 N 0.1425(3) 0.2000(3) 0.5321(3) 0.0221(6) Uani 1 1 d . . .
N9 N 0.1042(3) 0.3975(2) 0.6096(3) 0.0230(6) Uani 1 1 d . . .
N10 N 0.1394(3) 0.5926(3) 0.7253(3) 0.0244(7) Uani 1 1 d . . .
N11 N 0.2890(3) 0.7702(3) 0.8794(3) 0.0242(7) Uani 1 1 d . . .
N12 N 0.4722(3) 0.8412(3) 1.0064(3) 0.0262(7) Uani 1 1 d . . .
N13 N 0.3085(3) 0.0834(2) 0.3599(3) 0.0208(6) Uani 1 1 d . . .
N14 N 0.2061(3) 0.2251(2) 0.3785(3) 0.0204(6) Uani 1 1 d . . .
N15 N 0.1595(3) 0.4190(3) 0.4501(3) 0.0227(7) Uani 1 1 d . . .
N16 N 0.2009(3) 0.6151(2) 0.5711(3) 0.0216(7) Uani 1 1 d . . .
N17 N 0.3432(3) 0.7992(2) 0.7249(3) 0.0229(7) Uani 1 1 d . . .
N18 N 0.5311(3) 0.8576(3) 0.8447(3) 0.0245(7) Uani 1 1 d . . .
N19 N 0.7162(3) 0.7979(3) 0.8970(3) 0.0245(7) Uani 1 1 d . . .
N20 N 0.8154(3) 0.6527(2) 0.8734(3) 0.0224(7) Uani 1 1 d . . .
N21 N 0.8541(3) 0.4554(3) 0.7963(3) 0.0235(7) Uani 1 1 d . . .
N22 N 0.8179(3) 0.2593(3) 0.6848(3) 0.0240(7) Uani 1 1 d . . .
N23 N 0.6694(3) 0.0812(3) 0.5314(3) 0.0227(7) Uani 1 1 d . . .
N24 N 0.4842(3) 0.0100(3) 0.4040(3) 0.0239(7) Uani 1 1 d . . .
N25 N 0.6175(3) 0.3368(3) 0.3752(3) 0.0335(8) Uani 1 1 d . . .
H25A H 0.6517 0.3235 0.4365 0.050 Uiso 1 1 calc R . .
H25B H 0.6616 0.3220 0.3265 0.050 Uiso 1 1 calc R . .
H25C H 0.5462 0.2893 0.3323 0.050 Uiso 1 1 calc R . .
O14 O 0.5759(4) 0.5775(3) 0.3240(3) 0.0548(10) Uani 1 1 d . . .
O2 O 0.2799(2) 0.5356(2) 0.4134(2) 0.0270(6) Uani 1 1 d . . .
O3 O 0.4898(3) 0.7722(2) 0.6360(2) 0.0311(6) Uani 1 1 d . . .
O4 O 0.7604(3) 0.6993(2) 0.7177(2) 0.0317(7) Uani 1 1 d . . .
O5 O 0.8147(3) 0.3716(2) 0.5867(2) 0.0303(7) Uani 1 1 d . . .
O6 O 0.6104(3) 0.1342(2) 0.3823(3) 0.0334(7) Uani 1 1 d . . .
O7 O 0.6122(3) 0.6433(3) 1.1182(3) 0.0453(7) Uani 1 1 d . . .
O8 O 0.4602(3) 0.0894(2) 0.7733(2) 0.0301(6) Uani 1 1 d . . .
O9 O 0.6693(2) 0.3314(2) 0.9936(2) 0.0305(6) Uani 1 1 d . . .
O10 O 0.1933(3) 0.1498(2) 0.6867(2) 0.0317(6) Uani 1 1 d . . .
O11 O 0.3498(3) 0.7132(3) 1.0253(3) 0.0399(7) Uani 1 1 d . . .
O12 O 0.1444(3) 0.4791(2) 0.8185(2) 0.0345(7) Uani 1 1 d . . .
O13 O 0.4722(3) 0.3921(3) 0.2279(3) 0.0450(9) Uani 1 1 d . . .
O1 O 0.3569(2) 0.2134(2) 0.2953(2) 0.0298(6) Uani 1 1 d . . .
O15 O 1.0714(6) 1.0316(4) 1.1353(5) 0.102(2) Uani 1 1 d . . .
O16 O 1.1136(4) 0.8614(4) 1.0885(4) 0.0752(14) Uani 1 1 d . . .
O17 O 0.9941(4) 0.8892(3) 0.9538(4) 0.0608(12) Uani 1 1 d . . .
O1W O 0.2508(3) 0.2169(3) 0.0777(3) 0.0421(8) Uani 1 1 d . . .
O2W O 0.4007(4) 0.5659(3) 0.1265(4) 0.0613(11) Uani 1 1 d . . .
O3W O 0.4259(3) 0.2960(3) -0.0604(4) 0.0564(11) Uani 1 1 d . . .
O4W O 0.1667(3) 0.3225(3) -0.0999(3) 0.0348(7) Uani 1 1 d . . .
O5W O 0.1990(3) 0.4760(3) 0.1744(3) 0.0405(8) Uani 1 1 d . . .
O6W O 0.9321(3) 0.7808(3) 0.6343(4) 0.0537(9) Uani 1 1 d . . .
O7W O 0.8079(4) 0.6682(3) 0.3827(4) 0.0594(11) Uani 1 1 d . . .
O8W O 0.9998(4) 1.0225(4) 0.7131(4) 0.0611(10) Uani 1 1 d . . .
O9W O 0.1488(5) 0.6392(4) 0.1036(5) 0.0848(13) Uani 1 1 d . . .
O10W O 0.0886(5) 0.7353(5) 0.3204(5) 0.0872(18) Uani 1 1 d . . .
O11W O 0.8560(6) 0.1177(6) 1.1598(11) 0.169(5) Uani 1 1 d . . .
O12W O 0.9789(4) 0.5341(5) 0.3283(4) 0.0817(14) Uani 1 1 d . . .
O13W O 0.0097(4) 0.1097(4) -0.0506(4) 0.0644(11) Uani 1 1 d . . .
O14W O -0.0247(4) 0.3442(4) 0.1000(4) 0.0618(11) Uani 1 1 d . . .
O15W O 0.7451(4) 0.3144(4) 0.2155(4) 0.0628(11) Uani 1 1 d . . .
S1 S 0.46108(14) 0.50708(15) 0.69484(14) 0.0642(4) Uani 1 1 d . . .
Cd1 Cd 0.327119(17) 0.379340(17) 0.073483(17) 0.02797(6) Uani 1 1 d . . .
N26 N 1.0628(4) 0.9274(3) 1.0609(4) 0.0391(10) Uani 1 1 d . . .
N27 N -0.1112(5) -0.0666(4) 0.3447(5) 0.0723(18) Uani 1 1 d D . .
O18 O -0.1460(7) 0.0183(5) 0.3281(5) 0.109(2) Uani 1 1 d D . .
O19 O -0.0236(7) -0.0427(11) 0.4333(9) 0.198(5) Uani 1 1 d D . .
O20 O -0.1860(11) -0.1536(8) 0.3114(9) 0.281(8) Uani 1 1 d D . .


_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 N16 1.433(5) . ?
C1 N10 1.451(5) . ?
C1 C2 1.553(5) . ?
C2 N15 1.443(5) . ?
C2 N9 1.464(5) . ?
C3 N11 1.447(5) . ?
C3 N17 1.453(5) . ?
C3 C36 1.544(5) . ?
C3 C4 1.581(5) . ?
C4 N18 1.468(5) . ?
C4 N12 1.470(5) . ?
C4 C37 1.524(5) . ?
C5 N2 1.447(5) . ?
C5 N20 1.474(5) . ?
C5 C6 1.550(5) . ?
C6 N1 1.438(5) . ?
C6 N19 1.443(5) . ?
C7 N21 1.451(5) . ?
C7 N3 1.460(5) . ?
C7 C8 1.537(5) . ?
C8 N22 1.431(5) . ?
C8 N4 1.452(5) . ?
C9 N23 1.476(5) . ?
C9 N5 1.478(5) . ?
C9 C39 1.512(5) . ?
C9 C10 1.594(5) . ?
C10 N6 1.455(5) . ?
C10 N24 1.472(5) . ?
C10 C38 1.513(5) . ?
C11 N8 1.441(5) . ?
C11 N14 1.463(5) . ?
C11 C12 1.549(5) . ?
C12 N7 1.451(5) . ?
C12 N13 1.452(5) . ?
C13 O5 1.249(5) . ?
C13 N21 1.347(5) . ?
C13 N22 1.374(5) . ?
C14 N22 1.440(4) . ?
C14 N23 1.457(5) . ?
C15 O6 1.228(5) . ?
C15 N23 1.350(5) . ?
C15 N24 1.369(5) . ?
C16 N24 1.425(5) . ?
C16 N13 1.457(5) . ?
C17 N15 1.439(4) . ?
C17 N14 1.443(5) . ?
C18 O2 1.220(5) . ?
C18 N16 1.368(5) . ?
C18 N15 1.380(5) . ?
C19 N16 1.446(5) . ?
C19 N17 1.456(4) . ?
C20 O3 1.216(5) . ?
C20 N18 1.368(5) . ?
C20 N17 1.373(5) . ?
C21 N19 1.439(5) . ?
C21 N18 1.460(5) . ?
C22 O4 1.212(5) . ?
C22 N19 1.378(5) . ?
C22 N20 1.384(5) . ?
C23 N20 1.422(5) . ?
C23 N21 1.453(5) . ?
C24 N7 1.442(5) . ?
C24 N6 1.459(5) . ?
C25 O10 1.234(5) . ?
C25 N7 1.348(5) . ?
C25 N8 1.379(5) . ?
C26 N8 1.446(5) . ?
C26 N9 1.447(5) . ?
C27 O12 1.213(5) . ?
C27 N10 1.353(5) . ?
C27 N9 1.376(5) . ?
C28 N10 1.447(4) . ?
C28 N11 1.458(5) . ?
C29 O11 1.221(5) . ?
C29 N11 1.354(5) . ?
C29 N12 1.355(5) . ?
C30 N1 1.444(5) . ?
C30 N12 1.463(5) . ?
C31 O7 1.229(6) . ?
C31 N2 1.345(6) . ?
C31 N1 1.373(5) . ?
C32 N2 1.438(5) . ?
C32 N3 1.453(4) . ?
C33 O9 1.221(5) . ?
C33 N3 1.361(5) . ?
C33 N4 1.375(5) . ?
C34 N5 1.445(5) . ?
C34 N4 1.456(5) . ?
C35 O8 1.231(5) . ?
C35 N5 1.361(5) . ?
C35 N6 1.366(5) . ?
C40 S1 1.750(9) . ?
C41 C42 1.504(7) . ?
C41 S1 1.813(5) . ?
C42 C43 1.510(7) . ?
C43 N25 1.493(5) . ?
C43 C44 1.535(6) . ?
C44 O14 1.236(6) . ?
C44 O13 1.248(5) . ?
C45 O1 1.224(5) . ?
C45 N13 1.371(5) . ?
C45 N14 1.373(5) . ?
O13 Cd1 2.215(3) . ?
O15 N26 1.227(6) . ?
O16 N26 1.209(6) . ?
O17 N26 1.255(6) . ?
O1W Cd1 2.270(3) . ?
O2W Cd1 2.232(4) . ?
O3W Cd1 2.261(4) . ?
O4W Cd1 2.312(3) . ?
O5W Cd1 2.334(3) . ?
N27 O20 1.218(8) . ?
N27 O19 1.234(7) . ?
N27 O18 1.288(7) . ?

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
N16 C1 N10 114.8(3) . . ?
N16 C1 C2 103.4(3) . . ?
N10 C1 C2 103.6(3) . . ?
N15 C2 N9 115.0(3) . . ?
N15 C2 C1 103.7(3) . . ?
N9 C2 C1 102.5(3) . . ?
N11 C3 N17 113.9(3) . . ?
N11 C3 C36 110.8(3) . . ?
N17 C3 C36 110.6(3) . . ?
N11 C3 C4 103.0(3) . . ?
N17 C3 C4 103.2(3) . . ?
C36 C3 C4 115.0(3) . . ?
N18 C4 N12 114.4(3) . . ?
N18 C4 C37 111.3(3) . . ?
N12 C4 C37 110.2(3) . . ?
N18 C4 C3 102.2(3) . . ?
N12 C4 C3 101.6(3) . . ?
C37 C4 C3 116.8(3) . . ?
N2 C5 N20 115.4(3) . . ?
N2 C5 C6 103.0(3) . . ?
N20 C5 C6 103.6(3) . . ?
N1 C6 N19 115.5(3) . . ?
N1 C6 C5 103.9(3) . . ?
N19 C6 C5 103.5(3) . . ?
N21 C7 N3 114.5(3) . . ?
N21 C7 C8 103.5(3) . . ?
N3 C7 C8 103.5(3) . . ?
N22 C8 N4 114.5(3) . . ?
N22 C8 C7 103.6(3) . . ?
N4 C8 C7 103.6(3) . . ?
N23 C9 N5 111.8(3) . . ?
N23 C9 C39 112.7(3) . . ?
N5 C9 C39 111.0(3) . . ?
N23 C9 C10 102.7(3) . . ?
N5 C9 C10 102.3(3) . . ?
C39 C9 C10 115.6(3) . . ?
N6 C10 N24 113.4(3) . . ?
N6 C10 C38 112.9(3) . . ?
N24 C10 C38 110.7(3) . . ?
N6 C10 C9 102.2(3) . . ?
N24 C10 C9 101.9(3) . . ?
C38 C10 C9 115.1(3) . . ?
N8 C11 N14 115.2(3) . . ?
N8 C11 C12 104.0(3) . . ?
N14 C11 C12 103.4(3) . . ?
N7 C12 N13 114.7(3) . . ?
N7 C12 C11 102.6(3) . . ?
N13 C12 C11 103.6(3) . . ?
O5 C13 N21 126.2(3) . . ?
O5 C13 N22 124.8(3) . . ?
N21 C13 N22 109.0(3) . . ?
N22 C14 N23 113.7(3) . . ?
O6 C15 N23 125.8(3) . . ?
O6 C15 N24 124.4(3) . . ?
N23 C15 N24 109.7(3) . . ?
N24 C16 N13 113.3(3) . . ?
N15 C17 N14 113.4(3) . . ?
O2 C18 N16 126.7(3) . . ?
O2 C18 N15 125.1(3) . . ?
N16 C18 N15 108.2(3) . . ?
N16 C19 N17 114.1(3) . . ?
O3 C20 N18 125.6(4) . . ?
O3 C20 N17 125.8(3) . . ?
N18 C20 N17 108.5(3) . . ?
N19 C21 N18 113.9(3) . . ?
O4 C22 N19 126.1(4) . . ?
O4 C22 N20 125.7(4) . . ?
N19 C22 N20 108.1(3) . . ?
N20 C23 N21 113.8(3) . . ?
N7 C24 N6 112.9(3) . . ?
O10 C25 N7 125.6(4) . . ?
O10 C25 N8 125.8(3) . . ?
N7 C25 N8 108.6(3) . . ?
N8 C26 N9 112.8(3) . . ?
O12 C27 N10 125.8(3) . . ?
O12 C27 N9 125.9(4) . . ?
N10 C27 N9 108.2(3) . . ?
N10 C28 N11 113.5(3) . . ?
O11 C29 N11 126.3(4) . . ?
O11 C29 N12 124.8(4) . . ?
N11 C29 N12 108.9(3) . . ?
N1 C30 N12 113.6(3) . . ?
O7 C31 N2 125.7(4) . . ?
O7 C31 N1 124.7(4) . . ?
N2 C31 N1 109.6(4) . . ?
N2 C32 N3 112.8(3) . . ?
O9 C33 N3 125.3(3) . . ?
O9 C33 N4 126.3(3) . . ?
N3 C33 N4 108.4(3) . . ?
N5 C34 N4 113.7(3) . . ?
O8 C35 N5 125.9(3) . . ?
O8 C35 N6 125.1(4) . . ?
N5 C35 N6 108.9(3) . . ?
C42 C41 S1 108.8(3) . . ?
C41 C42 C43 116.1(4) . . ?
N25 C43 C42 110.6(4) . . ?
N25 C43 C44 106.9(3) . . ?
C42 C43 C44 107.9(4) . . ?
O14 C44 O13 127.0(4) . . ?
O14 C44 C43 118.2(4) . . ?
O13 C44 C43 114.8(4) . . ?
O1 C45 N13 124.9(3) . . ?
O1 C45 N14 126.3(3) . . ?
N13 C45 N14 108.9(3) . . ?
C31 N1 C6 110.8(3) . . ?
C31 N1 C30 121.8(4) . . ?
C6 N1 C30 123.3(3) . . ?
C31 N2 C32 123.1(4) . . ?
C31 N2 C5 112.0(3) . . ?
C32 N2 C5 122.6(3) . . ?
C33 N3 C32 122.0(3) . . ?
C33 N3 C7 112.0(3) . . ?
C32 N3 C7 123.2(3) . . ?
C33 N4 C8 111.6(3) . . ?
C33 N4 C34 121.5(3) . . ?
C8 N4 C34 123.9(3) . . ?
C35 N5 C34 121.2(3) . . ?
C35 N5 C9 112.6(3) . . ?
C34 N5 C9 126.2(3) . . ?
C35 N6 C10 113.7(3) . . ?
C35 N6 C24 119.8(3) . . ?
C10 N6 C24 125.8(3) . . ?
C25 N7 C24 123.6(3) . . ?
C25 N7 C12 112.8(3) . . ?
C24 N7 C12 122.6(3) . . ?
C25 N8 C11 111.3(3) . . ?
C25 N8 C26 123.5(3) . . ?
C11 N8 C26 121.1(3) . . ?
C27 N9 C26 122.6(3) . . ?
C27 N9 C2 112.4(3) . . ?
C26 N9 C2 121.4(3) . . ?
C27 N10 C28 123.3(3) . . ?
C27 N10 C1 113.1(3) . . ?
C28 N10 C1 123.4(3) . . ?
C29 N11 C3 113.2(3) . . ?
C29 N11 C28 120.2(3) . . ?
C3 N11 C28 125.7(3) . . ?
C29 N12 C30 122.0(3) . . ?
C29 N12 C4 113.1(3) . . ?
C30 N12 C4 124.9(3) . . ?
C45 N13 C12 111.6(3) . . ?
C45 N13 C16 122.7(3) . . ?
C12 N13 C16 121.8(3) . . ?
C45 N14 C17 122.6(3) . . ?
C45 N14 C11 111.3(3) . . ?
C17 N14 C11 121.3(3) . . ?
C18 N15 C17 122.2(3) . . ?
C18 N15 C2 111.3(3) . . ?
C17 N15 C2 124.2(3) . . ?
C18 N16 C1 112.2(3) . . ?
C18 N16 C19 120.8(3) . . ?
C1 N16 C19 124.2(3) . . ?
C20 N17 C3 112.9(3) . . ?
C20 N17 C19 120.8(3) . . ?
C3 N17 C19 126.2(3) . . ?
C20 N18 C21 119.9(3) . . ?
C20 N18 C4 112.9(3) . . ?
C21 N18 C4 126.4(3) . . ?
C22 N19 C21 123.8(3) . . ?
C22 N19 C6 112.8(3) . . ?
C21 N19 C6 122.3(3) . . ?
C22 N20 C23 122.2(3) . . ?
C22 N20 C5 110.7(3) . . ?
C23 N20 C5 122.1(3) . . ?
C13 N21 C7 111.5(3) . . ?
C13 N21 C23 122.7(3) . . ?
C7 N21 C23 122.5(3) . . ?
C13 N22 C8 111.8(3) . . ?
C13 N22 C14 123.7(3) . . ?
C8 N22 C14 124.2(3) . . ?
C15 N23 C14 120.7(3) . . ?
C15 N23 C9 112.5(3) . . ?
C14 N23 C9 126.0(3) . . ?
C15 N24 C16 120.9(3) . . ?
C15 N24 C10 112.9(3) . . ?
C16 N24 C10 126.2(3) . . ?
C44 O13 Cd1 130.2(3) . . ?
C40 S1 C41 102.1(4) . . ?
O13 Cd1 O2W 90.03(14) . . ?
O13 Cd1 O3W 92.26(15) . . ?
O2W Cd1 O3W 94.92(17) . . ?
O13 Cd1 O1W 81.00(12) . . ?
O2W Cd1 O1W 162.86(14) . . ?
O3W Cd1 O1W 99.97(15) . . ?
O13 Cd1 O4W 167.42(11) . . ?
O2W Cd1 O4W 102.40(14) . . ?
O3W Cd1 O4W 84.84(13) . . ?
O1W Cd1 O4W 87.44(12) . . ?
O13 Cd1 O5W 101.22(13) . . ?
O2W Cd1 O5W 80.38(15) . . ?
O3W Cd1 O5W 165.68(13) . . ?
O1W Cd1 O5W 87.04(13) . . ?
O4W Cd1 O5W 83.00(11) . . ?
O16 N26 O15 122.6(5) . . ?
O16 N26 O17 120.3(4) . . ?
O15 N26 O17 117.0(5) . . ?
O20 N27 O19 115.8(9) . . ?
O20 N27 O18 117.7(8) . . ?
O19 N27 O18 119.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.099
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525002'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex2
_chemical_name_common            {L-Gln@TMeQ[6]}.Cl.11H2O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H77 Cl N26 O26'
_chemical_formula_weight         1433.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.2985(15)
_cell_length_b                   17.0458(19)
_cell_length_c                   14.9506(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.985(3)
_cell_angle_gamma                90.00
_cell_volume                     3204.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2525
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      20.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26298
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11355
_reflns_number_gt                6187
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin
;

_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)+(0.1673P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0159(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 4947 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         11355
_refine_ls_number_parameters     885
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.2852
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.5008(6) 0.3528(4) 0.4954(6) 0.0397(18) Uani 1 1 d . . .
C2 C 0.4689(6) 0.4057(4) 0.4033(6) 0.0367(17) Uani 1 1 d . . .
C3 C 0.2441(5) 0.4702(4) 0.1914(5) 0.0358(17) Uani 1 1 d . . .
H3 H 0.2822 0.5073 0.1639 0.043 Uiso 1 1 calc R . .
C4 C 0.1258(6) 0.4642(5) 0.1308(5) 0.0402(18) Uani 1 1 d . . .
H4 H 0.1091 0.5006 0.0772 0.048 Uiso 1 1 calc R . .
C5 C -0.1431(6) 0.4003(4) 0.0608(6) 0.0398(18) Uani 1 1 d . . .
H5 H -0.1628 0.4369 0.0073 0.048 Uiso 1 1 calc R . .
C6 C -0.2416(6) 0.3511(5) 0.0637(6) 0.0394(18) Uani 1 1 d . . .
H6 H -0.3070 0.3675 0.0144 0.047 Uiso 1 1 calc R . .
C7 C -0.3502(5) 0.1955(4) 0.1850(5) 0.0330(16) Uani 1 1 d . . .
C8 C -0.3195(6) 0.1347(5) 0.2694(5) 0.0383(18) Uani 1 1 d . . .
C9 C -0.0913(5) 0.0642(4) 0.4764(5) 0.0332(17) Uani 1 1 d . . .
H9 H -0.1305 0.0247 0.4996 0.040 Uiso 1 1 calc R . .
C10 C 0.0279(5) 0.0706(4) 0.5408(5) 0.0360(17) Uani 1 1 d . . .
H10 H 0.0452 0.0316 0.5917 0.043 Uiso 1 1 calc R . .
C11 C 0.2980(6) 0.1425(5) 0.6202(6) 0.0390(18) Uani 1 1 d . . .
H11 H 0.3199 0.1059 0.6736 0.047 Uiso 1 1 calc R . .
C12 C 0.3892(6) 0.1957(4) 0.6186(5) 0.0366(17) Uani 1 1 d . . .
H12 H 0.4526 0.1879 0.6740 0.044 Uiso 1 1 calc R . .
C13 C -0.2843(6) 0.2649(5) 0.3279(6) 0.0415(18) Uani 1 1 d . . .
C14 C -0.2419(6) 0.1631(5) 0.4492(5) 0.0419(19) Uani 1 1 d . . .
H14A H -0.2819 0.1176 0.4574 0.050 Uiso 1 1 calc R . .
H14B H -0.2542 0.2048 0.4886 0.050 Uiso 1 1 calc R . .
C15 C -0.0569(6) 0.1897(5) 0.5492(6) 0.0413(19) Uani 1 1 d . . .
C16 C 0.1282(6) 0.1732(5) 0.6578(5) 0.0384(17) Uani 1 1 d . . .
H16A H 0.1064 0.2166 0.6893 0.046 Uiso 1 1 calc R . .
H16B H 0.1497 0.1303 0.7027 0.046 Uiso 1 1 calc R . .
C17 C 0.2509(5) 0.2732(5) 0.6314(5) 0.0340(16) Uani 1 1 d . . .
C18 C 0.4119(6) 0.3430(5) 0.6275(6) 0.0430(19) Uani 1 1 d . . .
H18A H 0.4830 0.3305 0.6688 0.052 Uiso 1 1 calc R . .
H18B H 0.3835 0.3836 0.6581 0.052 Uiso 1 1 calc R . .
C19 C 0.3616(6) 0.4373(5) 0.4969(5) 0.0363(18) Uani 1 1 d . . .
C20 C 0.3358(6) 0.5214(4) 0.3566(6) 0.0413(19) Uani 1 1 d . . .
H20A H 0.3154 0.5615 0.3934 0.050 Uiso 1 1 calc R . .
H20B H 0.3857 0.5448 0.3293 0.050 Uiso 1 1 calc R . .
C21 C 0.1385(6) 0.5135(4) 0.2791(6) 0.0357(17) Uani 1 1 d . . .
C22 C -0.0386(6) 0.5075(5) 0.1661(6) 0.0409(18) Uani 1 1 d . . .
H22A H -0.0542 0.5380 0.1084 0.049 Uiso 1 1 calc R . .
H22B H -0.0514 0.5408 0.2139 0.049 Uiso 1 1 calc R . .
C23 C -0.1759(6) 0.4252(5) 0.2009(6) 0.0424(19) Uani 1 1 d . . .
C24 C -0.3329(6) 0.3468(5) 0.1864(6) 0.0401(18) Uani 1 1 d . . .
H24A H -0.3965 0.3477 0.1313 0.048 Uiso 1 1 calc R . .
H24B H -0.3415 0.3863 0.2301 0.048 Uiso 1 1 calc R . .
C25 C 0.3924(6) 0.3702(5) 0.2262(5) 0.0395(18) Uani 1 1 d . . .
H25A H 0.4345 0.4139 0.2168 0.047 Uiso 1 1 calc R . .
H25B H 0.4055 0.3258 0.1909 0.047 Uiso 1 1 calc R . .
C26 C 0.2072(6) 0.3434(5) 0.1285(5) 0.0377(18) Uani 1 1 d . . .
C27 C 0.0227(6) 0.3571(5) 0.0221(5) 0.0434(19) Uani 1 1 d . . .
H27A H 0.0426 0.3100 -0.0046 0.052 Uiso 1 1 calc R . .
H27B H 0.0040 0.3968 -0.0270 0.052 Uiso 1 1 calc R . .
C28 C -0.1162(5) 0.2662(5) 0.0344(5) 0.0402(18) Uani 1 1 d . . .
C29 C -0.2144(6) 0.1116(4) 0.1712(6) 0.0399(19) Uani 1 1 d . . .
C30 C -0.1744(6) 0.0232(4) 0.3081(6) 0.0401(18) Uani 1 1 d . . .
H30A H -0.2233 -0.0058 0.3318 0.048 Uiso 1 1 calc R . .
H30B H -0.1519 -0.0116 0.2669 0.048 Uiso 1 1 calc R . .
C31 C 0.0193(6) 0.0341(4) 0.3862(6) 0.0390(18) Uani 1 1 d . . .
C32 C 0.1954(5) 0.0344(4) 0.5075(6) 0.0399(19) Uani 1 1 d . . .
H32A H 0.2094 0.0035 0.4585 0.048 Uiso 1 1 calc R . .
H32B H 0.2095 0.0015 0.5632 0.048 Uiso 1 1 calc R . .
C33 C 0.3372(5) 0.1170(4) 0.4799(5) 0.0323(16) Uani 1 1 d . . .
C34 C 0.4970(6) 0.1980(4) 0.5023(6) 0.0386(17) Uani 1 1 d . . .
H34A H 0.5128 0.1576 0.4632 0.046 Uiso 1 1 calc R . .
H34B H 0.5585 0.2030 0.5589 0.046 Uiso 1 1 calc R . .
C35 C 0.4412(5) 0.2760(4) 0.3556(5) 0.0350(17) Uani 1 1 d . . .
C36 C -0.2837(6) 0.2043(5) 0.0389(5) 0.0377(17) Uani 1 1 d . . .
H36A H -0.3557 0.2199 0.0031 0.045 Uiso 1 1 calc R . .
H36B H -0.2623 0.1635 0.0036 0.045 Uiso 1 1 calc R . .
C37 C -0.4060(5) 0.0795(5) 0.2761(6) 0.046(2) Uani 1 1 d . . .
H37A H -0.4273 0.0460 0.2214 0.069 Uiso 1 1 calc R . .
H37B H -0.4660 0.1094 0.2790 0.069 Uiso 1 1 calc R . .
H37C H -0.3794 0.0480 0.3321 0.069 Uiso 1 1 calc R . .
C38 C -0.4681(6) 0.1924(6) 0.1221(6) 0.048(2) Uani 1 1 d . . .
H38A H -0.4830 0.1423 0.0912 0.072 Uiso 1 1 calc R . .
H38B H -0.4820 0.2332 0.0755 0.072 Uiso 1 1 calc R . .
H38C H -0.5127 0.1996 0.1607 0.072 Uiso 1 1 calc R . .
C39 C 0.5588(6) 0.4532(5) 0.3895(6) 0.046(2) Uani 1 1 d . . .
H39A H 0.6113 0.4184 0.3803 0.070 Uiso 1 1 calc R . .
H39B H 0.5905 0.4851 0.4444 0.070 Uiso 1 1 calc R . .
H39C H 0.5315 0.4863 0.3350 0.070 Uiso 1 1 calc R . .
C40 C 0.6103(6) 0.3600(5) 0.5635(6) 0.047(2) Uani 1 1 d . . .
H40A H 0.6609 0.3460 0.5327 0.070 Uiso 1 1 calc R . .
H40B H 0.6183 0.3256 0.6162 0.070 Uiso 1 1 calc R . .
H40C H 0.6226 0.4132 0.5856 0.070 Uiso 1 1 calc R . .
C41 C 0.0593(9) 0.2708(8) 0.3376(7) 0.070(3) Uani 1 1 d . . .
C42 C 0.1350(8) 0.2185(6) 0.3159(7) 0.066(3) Uani 1 1 d . . .
H42A H 0.1625 0.1817 0.3676 0.079 Uiso 1 1 calc R . .
H42B H 0.1943 0.2492 0.3107 0.079 Uiso 1 1 calc R . .
C43 C 0.0854(8) 0.1724(6) 0.2236(7) 0.064(3) Uani 1 1 d . . .
H43A H 0.0171 0.1520 0.2231 0.077 Uiso 1 1 calc R . .
H43B H 0.0722 0.2085 0.1709 0.077 Uiso 1 1 calc R . .
C44 C 0.0944(10) 0.0624(8) 0.1143(10) 0.091(4) Uani 1 1 d . . .
C45 C 0.1511(7) 0.1052(6) 0.2077(6) 0.059(2) Uani 1 1 d . . .
H45 H 0.1599 0.0676 0.2593 0.070 Uiso 1 1 calc R . .
N1 N 0.4070(5) 0.1724(4) 0.5298(5) 0.0411(16) Uani 1 1 d . . .
N2 N 0.2680(5) 0.1013(4) 0.5301(4) 0.0373(15) Uani 1 1 d . . .
N3 N 0.0857(4) 0.0564(3) 0.4764(4) 0.0347(14) Uani 1 1 d . . .
N4 N -0.0843(5) 0.0442(4) 0.3856(4) 0.0374(15) Uani 1 1 d . . .
N5 N -0.2819(5) 0.1733(4) 0.1300(4) 0.0366(15) Uani 1 1 d . . .
N6 N -0.2316(5) 0.0902(4) 0.2519(4) 0.0388(15) Uani 1 1 d . . .
N7 N -0.2126(5) 0.2719(4) 0.0497(4) 0.0406(15) Uani 1 1 d . . .
N8 N -0.0694(5) 0.3401(4) 0.0491(5) 0.0441(16) Uani 1 1 d . . .
N9 N 0.2820(5) 0.3907(4) 0.1894(5) 0.0414(16) Uani 1 1 d . . .
N10 N 0.1132(5) 0.3839(4) 0.0984(4) 0.0413(16) Uani 1 1 d . . .
N11 N 0.4271(5) 0.3502(3) 0.3263(4) 0.0348(14) Uani 1 1 d . . .
N12 N 0.4815(5) 0.2721(3) 0.4509(4) 0.0375(14) Uani 1 1 d . . .
N13 N -0.2446(5) 0.3686(4) 0.1574(4) 0.0391(15) Uani 1 1 d . . .
N14 N -0.1110(5) 0.4416(4) 0.1489(5) 0.0428(16) Uani 1 1 d . . .
N15 N 0.0697(5) 0.4864(4) 0.1962(4) 0.0375(15) Uani 1 1 d . . .
N16 N 0.2421(5) 0.4963(4) 0.2807(5) 0.0451(17) Uani 1 1 d . . .
N17 N 0.3891(5) 0.4577(4) 0.4196(5) 0.0398(15) Uani 1 1 d . . .
N18 N 0.4184(5) 0.3736(4) 0.5377(4) 0.0387(15) Uani 1 1 d . . .
N19 N 0.3457(5) 0.2737(4) 0.6156(4) 0.0409(15) Uani 1 1 d . . .
N20 N 0.2187(4) 0.1975(4) 0.6298(4) 0.0382(15) Uani 1 1 d . . .
N21 N 0.0374(5) 0.1479(4) 0.5771(4) 0.0385(15) Uani 1 1 d . . .
N22 N -0.1300(4) 0.1437(4) 0.4819(4) 0.0325(13) Uani 1 1 d . . .
N23 N -0.2821(5) 0.1875(4) 0.3521(5) 0.0420(16) Uani 1 1 d . . .
N24 N -0.3258(5) 0.2708(4) 0.2312(4) 0.0420(15) Uani 1 1 d . . .
N25 N 0.1059(6) 0.3235(5) 0.4031(6) 0.077(3) Uani 1 1 d . . .
H25C H 0.0679 0.3551 0.4235 0.092 Uiso 1 1 calc R . .
H25D H 0.1741 0.3260 0.4253 0.092 Uiso 1 1 calc R . .
N26 N 0.2592(6) 0.1278(5) 0.2079(6) 0.067(2) Uani 1 1 d . . .
H26A H 0.2934 0.1525 0.2616 0.100 Uiso 1 1 calc R . .
H26B H 0.2537 0.1595 0.1592 0.100 Uiso 1 1 calc R . .
H26C H 0.2952 0.0850 0.2028 0.100 Uiso 1 1 calc R . .
O1 O 0.2965(4) 0.4717(3) 0.5248(4) 0.0462(14) Uani 1 1 d . . .
O2 O 0.1149(4) 0.5449(3) 0.3423(4) 0.0498(14) Uani 1 1 d . . .
O3 O -0.1705(4) 0.4589(4) 0.2754(4) 0.0506(14) Uani 1 1 d . . .
O4 O -0.2598(4) 0.3195(3) 0.3844(4) 0.0437(13) Uani 1 1 d . . .
O5 O -0.0727(4) 0.2530(3) 0.5770(4) 0.0477(14) Uani 1 1 d . . .
O6 O 0.2050(5) 0.3306(4) 0.6489(4) 0.0543(15) Uani 1 1 d . . .
O7 O -0.1533(4) 0.0808(3) 0.1373(4) 0.0467(13) Uani 1 1 d . . .
O8 O 0.0469(5) 0.0091(4) 0.3227(4) 0.0518(15) Uani 1 1 d . . .
O9 O -0.0763(4) 0.2081(3) 0.0150(4) 0.0489(14) Uani 1 1 d . . .
O10 O 0.3399(4) 0.0840(3) 0.4098(4) 0.0468(13) Uani 1 1 d . . .
O11 O 0.4208(4) 0.2169(3) 0.3036(4) 0.0447(13) Uani 1 1 d . . .
O12 O 0.2212(4) 0.2768(3) 0.1061(4) 0.0434(13) Uani 1 1 d . . .
O13 O 0.0162(8) 0.0244(11) 0.1107(13) 0.259(12) Uani 1 1 d . . .
H13A H 0.0182 0.0175 0.1675 0.311 Uiso 1 1 d R . .
O14 O 0.1313(11) 0.0668(7) 0.0520(6) 0.144(5) Uani 1 1 d . . .
O15 O -0.0392(8) 0.2653(7) 0.3039(7) 0.127(4) Uani 1 1 d . . .
Cl1 Cl 0.5142(3) 0.0769(3) 0.8371(3) 0.1231(14) Uani 1 1 d . . .
O2W O 0.6538(6) 0.2016(7) 0.7712(6) 0.120(3) Uani 1 1 d . . .
O3W O 0.3568(9) -0.0099(9) 0.1491(12) 0.190(7) Uani 1 1 d . . .
O4W O 0.2448(14) 0.2096(10) -0.0671(9) 0.193(6) Uani 1 1 d . . .
O5W O 0.4426(10) 0.4509(15) 0.0214(10) 0.218(9) Uani 1 1 d . . .
O6W O -0.2313(12) 0.3580(8) -0.1702(8) 0.157(5) Uani 1 1 d . . .
O7W O -0.3216(10) 0.5468(8) 0.0509(11) 0.170(5) Uani 1 1 d . . .
O9W O -0.1296(13) 0.1559(8) -0.1658(10) 0.179(6) Uani 1 1 d . . .
O10W O -0.0436(5) 0.3851(4) 0.4697(5) 0.0640(17) Uani 1 1 d . . .
O11W O 0.1364(9) 0.3364(6) 0.8120(7) 0.120(3) Uani 1 1 d . . .
O1W O 0.4061(14) 0.2355(11) 0.8524(8) 0.207(8) Uani 1 1 d . . .
O8W O -0.2227(8) -0.0605(6) 0.0417(7) 0.115(3) Uani 1 1 d . . .


_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 N18 1.475(10) . ?
C1 C40 1.487(12) . ?
C1 N12 1.513(10) . ?
C1 C2 1.585(11) . ?
C2 N11 1.453(9) . ?
C2 N17 1.463(9) . ?
C2 C39 1.512(10) . ?
C3 N16 1.417(10) . ?
C3 N9 1.449(9) . ?
C3 C4 1.543(10) . ?
C4 N10 1.443(10) . ?
C4 N15 1.460(10) . ?
C5 N14 1.432(10) . ?
C5 N8 1.468(10) . ?
C5 C6 1.568(11) . ?
C6 N7 1.438(10) . ?
C6 N13 1.446(10) . ?
C7 N24 1.444(10) . ?
C7 N5 1.460(9) . ?
C7 C38 1.545(10) . ?
C7 C8 1.581(11) . ?
C8 N23 1.478(10) . ?
C8 N6 1.486(9) . ?
C8 C37 1.514(11) . ?
C9 N4 1.432(10) . ?
C9 N22 1.462(9) . ?
C9 C10 1.568(10) . ?
C10 N21 1.415(10) . ?
C10 N3 1.435(9) . ?
C11 N20 1.452(9) . ?
C11 N2 1.456(10) . ?
C11 C12 1.521(10) . ?
C12 N19 1.445(10) . ?
C12 N1 1.478(10) . ?
C13 O4 1.227(9) . ?
C13 N23 1.366(10) . ?
C13 N24 1.374(10) . ?
C14 N23 1.436(10) . ?
C14 N22 1.446(9) . ?
C15 O5 1.199(10) . ?
C15 N21 1.383(10) . ?
C15 N22 1.392(10) . ?
C16 N20 1.457(9) . ?
C16 N21 1.467(10) . ?
C17 O6 1.225(9) . ?
C17 N19 1.357(9) . ?
C17 N20 1.358(10) . ?
C18 N19 1.450(10) . ?
C18 N18 1.469(10) . ?
C19 O1 1.225(9) . ?
C19 N18 1.350(10) . ?
C19 N17 1.365(10) . ?
C20 N16 1.450(9) . ?
C20 N17 1.460(10) . ?
C21 O2 1.214(9) . ?
C21 N15 1.360(10) . ?
C21 N16 1.401(9) . ?
C22 N15 1.408(9) . ?
C22 N14 1.446(10) . ?
C23 O3 1.234(10) . ?
C23 N13 1.343(10) . ?
C23 N14 1.366(10) . ?
C24 N13 1.426(10) . ?
C24 N24 1.447(10) . ?
C25 N9 1.434(9) . ?
C25 N11 1.456(10) . ?
C26 O12 1.215(9) . ?
C26 N10 1.370(10) . ?
C26 N9 1.371(10) . ?
C27 N10 1.437(10) . ?
C27 N8 1.438(10) . ?
C28 O9 1.202(10) . ?
C28 N7 1.378(9) . ?
C28 N8 1.390(11) . ?
C29 O7 1.209(9) . ?
C29 N6 1.349(10) . ?
C29 N5 1.389(9) . ?
C30 N4 1.416(9) . ?
C30 N6 1.475(10) . ?
C31 O8 1.202(9) . ?
C31 N4 1.386(9) . ?
C31 N3 1.402(10) . ?
C32 N3 1.430(9) . ?
C32 N2 1.461(9) . ?
C33 O10 1.200(9) . ?
C33 N1 1.363(10) . ?
C33 N2 1.390(9) . ?
C34 N1 1.453(9) . ?
C34 N12 1.459(10) . ?
C35 O11 1.247(9) . ?
C35 N11 1.332(9) . ?
C35 N12 1.350(9) . ?
C36 N5 1.453(10) . ?
C36 N7 1.467(10) . ?
C41 O15 1.245(13) . ?
C41 N25 1.325(13) . ?
C41 C42 1.457(14) . ?
C42 C43 1.538(13) . ?
C43 C45 1.505(14) . ?
C44 O14 1.189(16) . ?
C44 O13 1.211(17) . ?
C44 C45 1.538(14) . ?
C45 N26 1.487(12) . ?

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
N18 C1 C40 112.6(7) . . ?
N18 C1 N12 111.4(6) . . ?
C40 C1 N12 111.4(6) . . ?
N18 C1 C2 102.1(6) . . ?
C40 C1 C2 118.3(6) . . ?
N12 C1 C2 100.2(6) . . ?
N11 C2 N17 114.6(6) . . ?
N11 C2 C39 110.9(6) . . ?
N17 C2 C39 110.3(6) . . ?
N11 C2 C1 104.0(6) . . ?
N17 C2 C1 101.7(6) . . ?
C39 C2 C1 115.1(6) . . ?
N16 C3 N9 115.2(6) . . ?
N16 C3 C4 104.3(6) . . ?
N9 C3 C4 102.8(6) . . ?
N10 C4 N15 116.2(6) . . ?
N10 C4 C3 104.2(6) . . ?
N15 C4 C3 103.6(6) . . ?
N14 C5 N8 116.3(6) . . ?
N14 C5 C6 103.9(6) . . ?
N8 C5 C6 103.1(6) . . ?
N7 C6 N13 115.3(6) . . ?
N7 C6 C5 103.4(6) . . ?
N13 C6 C5 101.8(6) . . ?
N24 C7 N5 114.6(6) . . ?
N24 C7 C38 110.3(6) . . ?
N5 C7 C38 110.0(6) . . ?
N24 C7 C8 104.0(6) . . ?
N5 C7 C8 103.5(6) . . ?
C38 C7 C8 114.2(6) . . ?
N23 C8 N6 112.8(6) . . ?
N23 C8 C37 112.3(6) . . ?
N6 C8 C37 110.7(6) . . ?
N23 C8 C7 101.4(6) . . ?
N6 C8 C7 102.0(6) . . ?
C37 C8 C7 117.1(6) . . ?
N4 C9 N22 113.9(6) . . ?
N4 C9 C10 103.5(5) . . ?
N22 C9 C10 101.8(6) . . ?
N21 C10 N3 114.5(6) . . ?
N21 C10 C9 104.3(6) . . ?
N3 C10 C9 103.4(6) . . ?
N20 C11 N2 114.4(6) . . ?
N20 C11 C12 103.0(6) . . ?
N2 C11 C12 104.7(6) . . ?
N19 C12 N1 113.5(6) . . ?
N19 C12 C11 103.7(6) . . ?
N1 C12 C11 102.5(6) . . ?
O4 C13 N23 125.0(7) . . ?
O4 C13 N24 126.4(7) . . ?
N23 C13 N24 108.5(7) . . ?
N23 C14 N22 114.2(6) . . ?
O5 C15 N21 127.2(8) . . ?
O5 C15 N22 126.7(7) . . ?
N21 C15 N22 106.2(7) . . ?
N20 C16 N21 112.5(6) . . ?
O6 C17 N19 126.1(7) . . ?
O6 C17 N20 125.9(7) . . ?
N19 C17 N20 107.9(6) . . ?
N19 C18 N18 113.0(6) . . ?
O1 C19 N18 125.8(7) . . ?
O1 C19 N17 125.4(7) . . ?
N18 C19 N17 108.8(7) . . ?
N16 C20 N17 113.5(6) . . ?
O2 C21 N15 126.3(7) . . ?
O2 C21 N16 125.5(7) . . ?
N15 C21 N16 108.2(6) . . ?
N15 C22 N14 114.3(6) . . ?
O3 C23 N13 127.0(8) . . ?
O3 C23 N14 123.8(8) . . ?
N13 C23 N14 109.2(7) . . ?
N13 C24 N24 115.9(6) . . ?
N9 C25 N11 113.3(6) . . ?
O12 C26 N10 125.9(7) . . ?
O12 C26 N9 126.1(7) . . ?
N10 C26 N9 108.0(7) . . ?
N10 C27 N8 114.3(6) . . ?
O9 C28 N7 127.3(8) . . ?
O9 C28 N8 125.1(7) . . ?
N7 C28 N8 107.6(7) . . ?
O7 C29 N6 126.1(7) . . ?
O7 C29 N5 124.7(8) . . ?
N6 C29 N5 109.2(7) . . ?
N4 C30 N6 114.3(6) . . ?
O8 C31 N4 126.7(8) . . ?
O8 C31 N3 126.7(7) . . ?
N4 C31 N3 106.6(7) . . ?
N3 C32 N2 113.5(6) . . ?
O10 C33 N1 126.4(7) . . ?
O10 C33 N2 126.5(7) . . ?
N1 C33 N2 106.9(7) . . ?
N1 C34 N12 114.9(6) . . ?
O11 C35 N11 125.7(7) . . ?
O11 C35 N12 123.3(7) . . ?
N11 C35 N12 111.0(6) . . ?
N5 C36 N7 111.7(6) . . ?
O15 C41 N25 121.8(9) . . ?
O15 C41 C42 125.2(10) . . ?
N25 C41 C42 112.9(9) . . ?
C41 C42 C43 112.7(8) . . ?
C45 C43 C42 115.4(8) . . ?
O14 C44 O13 124.4(14) . . ?
O14 C44 C45 118.5(12) . . ?
O13 C44 C45 117.1(13) . . ?
N26 C45 C43 114.4(8) . . ?
N26 C45 C44 108.2(8) . . ?
C43 C45 C44 111.4(8) . . ?
C33 N1 C34 122.0(7) . . ?
C33 N1 C12 113.5(6) . . ?
C34 N1 C12 124.2(6) . . ?
C33 N2 C11 112.1(6) . . ?
C33 N2 C32 122.0(6) . . ?
C11 N2 C32 123.5(6) . . ?
C31 N3 C32 119.9(6) . . ?
C31 N3 C10 112.6(6) . . ?
C32 N3 C10 122.6(6) . . ?
C31 N4 C30 123.3(7) . . ?
C31 N4 C9 113.3(6) . . ?
C30 N4 C9 122.5(6) . . ?
C29 N5 C36 120.1(6) . . ?
C29 N5 C7 112.1(6) . . ?
C36 N5 C7 127.6(6) . . ?
C29 N6 C30 120.9(6) . . ?
C29 N6 C8 113.0(6) . . ?
C30 N6 C8 125.7(6) . . ?
C28 N7 C6 113.5(7) . . ?
C28 N7 C36 121.9(7) . . ?
C6 N7 C36 124.1(6) . . ?
C28 N8 C27 121.0(7) . . ?
C28 N8 C5 111.7(6) . . ?
C27 N8 C5 123.8(7) . . ?
C26 N9 C25 122.9(6) . . ?
C26 N9 C3 112.4(6) . . ?
C25 N9 C3 122.6(6) . . ?
C26 N10 C27 122.6(7) . . ?
C26 N10 C4 111.9(6) . . ?
C27 N10 C4 123.0(7) . . ?
C35 N11 C2 112.4(6) . . ?
C35 N11 C25 121.6(6) . . ?
C2 N11 C25 125.0(6) . . ?
C35 N12 C34 122.5(6) . . ?
C35 N12 C1 111.8(6) . . ?
C34 N12 C1 125.5(6) . . ?
C23 N13 C24 122.5(7) . . ?
C23 N13 C6 112.8(6) . . ?
C24 N13 C6 121.8(6) . . ?
C23 N14 C5 111.6(6) . . ?
C23 N14 C22 124.4(7) . . ?
C5 N14 C22 121.9(6) . . ?
C21 N15 C22 121.3(6) . . ?
C21 N15 C4 111.1(6) . . ?
C22 N15 C4 123.0(6) . . ?
C21 N16 C3 111.6(6) . . ?
C21 N16 C20 122.9(6) . . ?
C3 N16 C20 123.7(6) . . ?
C19 N17 C20 121.9(6) . . ?
C19 N17 C2 113.3(6) . . ?
C20 N17 C2 124.6(6) . . ?
C19 N18 C18 120.5(6) . . ?
C19 N18 C1 112.6(6) . . ?
C18 N18 C1 125.4(6) . . ?
C17 N19 C12 112.0(6) . . ?
C17 N19 C18 123.0(6) . . ?
C12 N19 C18 121.7(6) . . ?
C17 N20 C11 112.4(6) . . ?
C17 N20 C16 123.4(6) . . ?
C11 N20 C16 122.6(6) . . ?
C15 N21 C10 113.9(6) . . ?
C15 N21 C16 121.2(7) . . ?
C10 N21 C16 122.4(6) . . ?
C15 N22 C14 121.0(6) . . ?
C15 N22 C9 112.8(6) . . ?
C14 N22 C9 122.4(6) . . ?
C13 N23 C14 121.1(7) . . ?
C13 N23 C8 113.2(6) . . ?
C14 N23 C8 125.6(6) . . ?
C13 N24 C7 112.8(6) . . ?
C13 N24 C24 119.8(7) . . ?
C7 N24 C24 127.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.155
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1525004'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        complex4
_chemical_name_common            {Cd(H2O)5(L-Met)@TMeQ[6]}.(NO3)2.10H2O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H84 Cd N27 O35 S'
_chemical_formula_weight         1707.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.0385(11)
_cell_length_b                   12.9653(6)
_cell_length_c                   12.9988(6)
_cell_angle_alpha                117.301(2)
_cell_angle_beta                 93.649(2)
_cell_angle_gamma                105.198(2)
_cell_volume                     1699.36(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4858
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             887
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18398
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6445
_reflns_number_gt                5676
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;Refinement of 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., Twin
;

_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)+(0.2220P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 3577 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     974
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.006

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 0.4669(3) 0.0943(4) 0.7435(4) 0.0278(11) Uani 1 1 d . . .
H1 H 0.5495 0.1476 0.7730 0.033 Uiso 1 1 calc R . .
C2 C 0.4354(4) 0.0152(4) 0.6069(4) 0.0302(11) Uani 1 1 d . . .
H2 H 0.5025 0.0354 0.5727 0.036 Uiso 1 1 calc R . .
C3 C 0.4123(4) 0.2108(4) 1.0380(4) 0.0329(12) Uani 1 1 d . . .
H3 H 0.4944 0.2642 1.0741 0.039 Uiso 1 1 calc R . .
C4 C 0.3362(3) 0.2236(4) 1.1330(4) 0.0243(10) Uani 1 1 d . . .
H4 H 0.3828 0.2878 1.2121 0.029 Uiso 1 1 calc R . .
C5 C 0.0545(4) 0.1385(4) 1.2264(4) 0.0293(11) Uani 1 1 d . . .
C6 C -0.0800(4) 0.0518(4) 1.1789(4) 0.0282(11) Uani 1 1 d . . .
C7 C -0.3074(4) -0.1963(4) 0.8999(3) 0.0278(11) Uani 1 1 d . . .
H7 H -0.3754 -0.2137 0.9341 0.033 Uiso 1 1 calc R . .
C8 C -0.3356(4) -0.2765(4) 0.7617(4) 0.0346(13) Uani 1 1 d . . .
H8 H -0.4177 -0.3309 0.7307 0.042 Uiso 1 1 calc R . .
C9 C -0.2731(4) -0.3915(4) 0.4715(3) 0.0270(11) Uani 1 1 d . . .
H9 H -0.3545 -0.4476 0.4385 0.032 Uiso 1 1 calc R . .
C10 C -0.2037(3) -0.4074(3) 0.3720(3) 0.0212(10) Uani 1 1 d . . .
H10 H -0.2515 -0.4724 0.2937 0.025 Uiso 1 1 calc R . .
C11 C 0.0785(4) -0.3181(3) 0.2766(4) 0.0279(11) Uani 1 1 d . . .
C12 C 0.2102(4) -0.2278(4) 0.3252(4) 0.0321(12) Uani 1 1 d . . .
C13 C -0.2811(3) -0.0707(4) 0.8139(4) 0.0319(11) Uani 1 1 d . . .
C14 C -0.3499(3) -0.2191(3) 0.6015(3) 0.0256(9) Uani 1 1 d . . .
H14A H -0.3577 -0.1467 0.6009 0.031 Uiso 1 1 calc R . .
H14B H -0.4273 -0.2814 0.5698 0.031 Uiso 1 1 calc R . .
C15 C -0.2200(3) -0.2102(3) 0.4639(4) 0.0240(10) Uani 1 1 d . . .
C16 C -0.1175(4) -0.2614(4) 0.2970(3) 0.0274(11) Uani 1 1 d . . .
H16A H -0.1346 -0.1917 0.2983 0.033 Uiso 1 1 calc R . .
H16B H -0.1515 -0.3315 0.2181 0.033 Uiso 1 1 calc R . .
C17 C 0.0822(3) -0.1105(4) 0.3793(4) 0.0279(11) Uani 1 1 d . . .
C18 C 0.2926(4) 0.0098(4) 0.4487(4) 0.0343(12) Uani 1 1 d . . .
H18A H 0.3565 0.0042 0.4067 0.041 Uiso 1 1 calc R . .
H18B H 0.2649 0.0733 0.4476 0.041 Uiso 1 1 calc R . .
C19 C 0.4002(4) 0.2741(4) 0.8798(4) 0.0338(12) Uani 1 1 d . . .
H19A H 0.4835 0.3210 0.9106 0.041 Uiso 1 1 calc R . .
H19B H 0.3610 0.3254 0.8676 0.041 Uiso 1 1 calc R . .
C20 C 0.2541(4) 0.2791(4) 1.0066(4) 0.0382(13) Uani 1 1 d . . .
C21 C 0.1651(4) 0.3054(4) 1.1782(5) 0.0376(14) Uani 1 1 d . . .
H21A H 0.2099 0.3494 1.2593 0.045 Uiso 1 1 calc R . .
H21B H 0.1412 0.3637 1.1627 0.045 Uiso 1 1 calc R . .
C22 C -0.0429(4) 0.1797(4) 1.0950(4) 0.0357(12) Uani 1 1 d . . .
C23 C -0.2475(3) 0.0366(4) 1.0317(4) 0.0308(12) Uani 1 1 d . . .
H23A H -0.2987 0.0164 1.0791 0.037 Uiso 1 1 calc R . .
H23B H -0.2650 0.1013 1.0227 0.037 Uiso 1 1 calc R . .
C24 C 0.3519(4) 0.0263(4) 1.0416(4) 0.0279(11) Uani 1 1 d . . .
C25 C 0.2459(4) 0.0775(4) 1.2069(4) 0.0305(11) Uani 1 1 d . . .
H25A H 0.2789 0.1463 1.2866 0.037 Uiso 1 1 calc R . .
H25B H 0.2630 0.0074 1.2043 0.037 Uiso 1 1 calc R . .
C26 C 0.0467(4) -0.0682(4) 1.1284(3) 0.0310(11) Uani 1 1 d . . .
C27 C -0.1668(5) -0.1869(4) 1.0611(3) 0.0348(12) Uani 1 1 d . . .
H27A H -0.1410 -0.2505 1.0642 0.042 Uiso 1 1 calc R . .
H27B H -0.2312 -0.1790 1.1023 0.042 Uiso 1 1 calc R . .
C28 C -0.1916(3) -0.3233(4) 0.8476(4) 0.0273(11) Uani 1 1 d . . .
C29 C -0.2597(4) -0.4501(3) 0.6327(4) 0.0278(10) Uani 1 1 d . . .
H29A H -0.3419 -0.5004 0.5982 0.033 Uiso 1 1 calc R . .
H29B H -0.2194 -0.4986 0.6485 0.033 Uiso 1 1 calc R . .
C30 C -0.1181(4) -0.4594(4) 0.5010(4) 0.0269(11) Uani 1 1 d . . .
C31 C -0.0293(4) -0.4860(4) 0.3265(4) 0.0291(11) Uani 1 1 d . . .
H31A H -0.0028 -0.5429 0.3422 0.035 Uiso 1 1 calc R . .
H31B H -0.0758 -0.5311 0.2461 0.035 Uiso 1 1 calc R . .
C32 C 0.1789(3) -0.3583(4) 0.4078(4) 0.0266(11) Uani 1 1 d . . .
C33 C 0.3787(4) -0.2157(4) 0.4706(4) 0.0276(11) Uani 1 1 d . . .
H33A H 0.3963 -0.2807 0.4790 0.033 Uiso 1 1 calc R . .
H33B H 0.4290 -0.1962 0.4222 0.033 Uiso 1 1 calc R . .
C34 C 0.4150(3) -0.1124(4) 0.6913(4) 0.0287(11) Uani 1 1 d . . .
C35 C 0.4837(4) 0.0376(4) 0.9055(4) 0.0354(12) Uani 1 1 d . . .
H35A H 0.4931 -0.0338 0.9071 0.042 Uiso 1 1 calc R . .
H35B H 0.5601 0.1014 0.9375 0.042 Uiso 1 1 calc R . .
C36 C 0.0404(5) -0.3996(5) 0.1446(4) 0.0390(14) Uani 1 1 d . . .
H36A H 0.0453 -0.3498 0.1074 0.059 Uiso 1 1 calc R . .
H36B H -0.0395 -0.4525 0.1248 0.059 Uiso 1 1 calc R . .
H36C H 0.0909 -0.4485 0.1170 0.059 Uiso 1 1 calc R . .
C37 C 0.2800(5) -0.2409(5) 0.2276(5) 0.0470(16) Uani 1 1 d . . .
H37A H 0.2858 -0.3220 0.1889 0.071 Uiso 1 1 calc R . .
H37B H 0.3577 -0.1813 0.2622 0.071 Uiso 1 1 calc R . .
H37C H 0.2403 -0.2275 0.1708 0.071 Uiso 1 1 calc R . .
C38 C -0.1528(4) 0.0658(5) 1.2729(4) 0.0405(14) Uani 1 1 d . . .
H38A H -0.1197 0.0455 1.3275 0.061 Uiso 1 1 calc R . .
H38B H -0.2324 0.0117 1.2358 0.061 Uiso 1 1 calc R . .
H38C H -0.1523 0.1492 1.3150 0.061 Uiso 1 1 calc R . .
C39 C 0.0940(4) 0.2223(5) 1.3604(4) 0.0360(14) Uani 1 1 d . . .
H39A H 0.0893 0.1731 1.3982 0.054 Uiso 1 1 calc R . .
H39B H 0.0437 0.2715 1.3879 0.054 Uiso 1 1 calc R . .
H39C H 0.1739 0.2749 1.3795 0.054 Uiso 1 1 calc R . .
C40 C 0.1417(6) -0.1944(5) 0.7792(6) 0.0502(19) Uani 1 1 d . . .
H40A H 0.1319 -0.2316 0.6938 0.060 Uiso 1 1 calc R . .
H40B H 0.2235 -0.1438 0.8153 0.060 Uiso 1 1 calc R . .
C41 C 0.1087(6) -0.2903(7) 0.8130(7) 0.067(2) Uani 1 1 d . . .
H41A H 0.0283 -0.3429 0.7721 0.080 Uiso 1 1 calc R . .
H41B H 0.1108 -0.2514 0.8974 0.080 Uiso 1 1 calc R . .
C42 C 0.1893(6) -0.3712(5) 0.7848(5) 0.0516(18) Uani 1 1 d . . .
H42 H 0.2669 -0.3233 0.8385 0.062 Uiso 1 1 calc R . .
C43 C 0.1290(4) -0.4824(6) 0.8037(5) 0.0500(17) Uani 1 1 d . . .
C44 C 0.059(4) -0.028(4) 0.763(4) 0.324(3) Uani 1 1 d U . .
H44A H 0.0058 0.0192 0.7819 0.486 Uiso 1 1 calc R . .
H44B H 0.0396 -0.0841 0.6791 0.486 Uiso 1 1 calc R . .
H44C H 0.1382 0.0266 0.7854 0.486 Uiso 1 1 calc R . .
C45 C 0.3186(4) 0.1423(4) 0.6639(4) 0.0288(11) Uani 1 1 d . . .
N1 N 0.3852(3) 0.1656(3) 0.7666(3) 0.0293(9) Uani 1 1 d . . .
N2 N 0.3549(3) 0.2456(3) 0.9636(3) 0.0283(10) Uani 1 1 d . . .
N3 N 0.2409(3) 0.2576(3) 1.0986(3) 0.0322(10) Uani 1 1 d . . .
N4 N 0.0605(3) 0.2106(3) 1.1663(3) 0.0330(10) Uani 1 1 d . . .
N5 N -0.1257(3) 0.0814(3) 1.0934(3) 0.0336(11) Uani 1 1 d . . .
N6 N -0.2718(3) -0.0702(4) 0.9167(4) 0.0349(11) Uani 1 1 d . . .
N7 N -0.3107(3) -0.1888(3) 0.7200(3) 0.0278(9) Uani 1 1 d . . .
N8 N -0.2700(3) -0.2647(3) 0.5242(3) 0.0261(9) Uani 1 1 d . . .
N9 N -0.1718(3) -0.2878(3) 0.3814(3) 0.0245(8) Uani 1 1 d . . .
N10 N 0.0097(3) -0.2339(3) 0.3209(3) 0.0243(9) Uani 1 1 d . . .
N11 N 0.1972(3) -0.1066(3) 0.3867(3) 0.0287(10) Uani 1 1 d . . .
N12 N 0.3375(3) 0.0458(3) 0.5707(3) 0.0280(10) Uani 1 1 d . . .
N13 N -0.2097(3) -0.2246(3) 0.9390(3) 0.0276(10) Uani 1 1 d . . .
N14 N -0.2531(3) -0.3468(3) 0.7412(3) 0.0304(10) Uani 1 1 d . . .
N15 N -0.2101(3) -0.4219(3) 0.5471(3) 0.0265(9) Uani 1 1 d . . .
N16 N -0.1030(3) -0.4372(3) 0.4087(3) 0.0277(9) Uani 1 1 d . . .
N17 N 0.0719(3) -0.3900(3) 0.3367(3) 0.0278(9) Uani 1 1 d . . .
N18 N 0.2562(3) -0.2614(4) 0.4090(3) 0.0331(10) Uani 1 1 d . . .
N19 N 0.4074(3) -0.1081(3) 0.5867(3) 0.0297(9) Uani 1 1 d . . .
N20 N 0.4423(3) 0.0051(3) 0.7832(3) 0.0299(10) Uani 1 1 d . . .
N21 N 0.4021(3) 0.0805(3) 0.9790(3) 0.0309(10) Uani 1 1 d . . .
N22 N 0.3028(3) 0.1070(3) 1.1261(3) 0.0305(10) Uani 1 1 d . . .
N23 N 0.1194(3) 0.0495(3) 1.1827(3) 0.0288(10) Uani 1 1 d . . .
N24 N -0.0703(3) -0.0717(3) 1.1224(3) 0.0272(9) Uani 1 1 d . . .
N27 N -0.3510(4) 0.2593(5) 1.2485(4) 0.0481(15) Uani 1 1 d . . .
N26 N 0.2023(5) -0.4199(4) 0.6625(4) 0.0554(15) Uani 1 1 d . . .
H26A H 0.2368 -0.3581 0.6501 0.083 Uiso 1 1 calc R . .
H26B H 0.1316 -0.4631 0.6142 0.083 Uiso 1 1 calc R . .
H26C H 0.2464 -0.4684 0.6483 0.083 Uiso 1 1 calc R . .
O1 O 0.2003(3) 0.3277(3) 0.9722(3) 0.0515(10) Uani 1 1 d . . .
O2 O -0.2714(4) 0.0213(3) 0.8027(3) 0.0457(11) Uani 1 1 d . . .
O1W O -0.1642(5) -0.7196(4) 0.5431(4) 0.0619(14) Uani 1 1 d . . .
O3 O -0.0638(3) 0.2315(3) 1.0398(3) 0.0425(9) Uani 1 1 d . . .
O2W O 0.0100(4) -0.8571(5) 0.6200(5) 0.072(2) Uani 1 1 d . . .
O4 O -0.2176(3) -0.1093(3) 0.4770(3) 0.0423(10) Uani 1 1 d . . .
O3W O -0.2481(4) -0.8955(3) 0.6479(4) 0.0479(12) Uani 1 1 d . . .
O5 O 0.0459(3) -0.0217(3) 0.4161(3) 0.0343(9) Uani 1 1 d . . .
O4W O -0.0135(5) -0.6732(6) 0.8892(5) 0.079(2) Uani 1 1 d . . .
O6 O 0.1977(3) -0.4132(3) 0.4612(3) 0.0372(9) Uani 1 1 d . . .
O5W O -0.2152(4) -0.6237(4) 0.8019(4) 0.0573(14) Uani 1 1 d . . .
O7 O -0.0580(3) -0.5046(3) 0.5364(3) 0.0409(9) Uani 1 1 d . . .
O6W O -0.4379(7) -0.4689(6) 0.8541(7) 0.122(3) Uani 1 1 d . . .
O8 O 0.4023(3) -0.2052(3) 0.6993(3) 0.0389(11) Uani 1 1 d . . .
O7W O -0.4364(5) -0.6942(5) 0.6700(5) 0.0773(19) Uani 1 1 d . . .
O9 O 0.3473(3) -0.0748(3) 1.0234(3) 0.0402(10) Uani 1 1 d . . .
O8W O 0.3896(7) -0.4139(6) 0.9876(6) 0.093(3) Uani 1 1 d . . .
O10 O -0.1303(3) -0.3822(3) 0.8575(3) 0.0372(9) Uani 1 1 d . . .
O9W O 0.5180(4) -0.1576(5) 1.1052(5) 0.0793(16) Uani 1 1 d . . .
O11 O 0.0778(3) -0.1593(3) 1.0951(3) 0.0393(9) Uani 1 1 d . . .
O10W O 0.3299(7) -0.5785(6) 0.6440(7) 0.105(2) Uani 1 1 d . . .
O20 O -0.3472(10) 0.3348(7) 1.3560(7) 0.124(4) Uani 1 1 d . . .
O19 O -0.2990(6) 0.2897(6) 1.1855(6) 0.093(2) Uani 1 1 d . . .
O18 O -0.4179(5) 0.1542(5) 1.2143(5) 0.0699(19) Uani 1 1 d . . .
O13 O 0.0538(5) -0.5655(4) 0.7180(5) 0.0710(17) Uani 1 1 d . . .
O14 O 0.1593(6) -0.4691(5) 0.9026(5) 0.0790(19) Uani 1 1 d . . .
O12 O 0.2543(3) 0.1993(3) 0.6591(3) 0.0382(9) Uani 1 1 d . . .
S1 S 0.0461(2) -0.1001(2) 0.8303(3) 0.0936(8) Uani 1 1 d . . .
Cd1 Cd -0.08854(3) -0.72324(3) 0.70369(3) 0.04057(9) Uani 1 1 d . . .
O11W O -0.3224(6) -0.4767(8) 0.0565(8) 0.109(3) Uani 1 1 d . . .
O12W O 0.5879(5) -0.0830(6) 0.3486(6) 0.090(2) Uani 1 1 d . . .
O13W O -0.2608(7) -0.6843(7) 0.9744(8) 0.123(2) Uani 1 1 d . . .
O14W O -0.3997(7) -0.8469(8) 0.4349(6) 0.108(3) Uani 1 1 d . . .
N25 N -0.5247(4) -0.4434(5) 0.2579(4) 0.097(4) Uani 1 1 d D . .
O15 O -0.5599(9) -0.4688(6) 0.3351(5) 0.171(6) Uani 1 1 d D . .
O16 O -0.5919(8) -0.4875(10) 0.1610(5) 0.305(17) Uani 1 1 d D . .
O17 O -0.4330(6) -0.3566(7) 0.2875(9) 0.186(5) Uani 1 1 d D . .


_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 N20 1.441(7) . ?
C1 N1 1.474(6) . ?
C1 C2 1.545(6) . ?
C2 N19 1.435(7) . ?
C2 N12 1.454(7) . ?
C3 N2 1.446(7) . ?
C3 N21 1.466(6) . ?
C3 C4 1.558(7) . ?
C4 N22 1.418(6) . ?
C4 N3 1.446(6) . ?
C5 N4 1.460(7) . ?
C5 N23 1.480(6) . ?
C5 C39 1.526(6) . ?
C5 C6 1.597(6) . ?
C6 N5 1.452(7) . ?
C6 N24 1.465(6) . ?
C6 C38 1.520(7) . ?
C7 N13 1.448(7) . ?
C7 N6 1.483(7) . ?
C7 C8 1.565(6) . ?
C8 N7 1.444(8) . ?
C8 N14 1.474(7) . ?
C9 N8 1.450(6) . ?
C9 N15 1.454(7) . ?
C9 C10 1.549(6) . ?
C10 N9 1.441(6) . ?
C10 N16 1.480(6) . ?
C11 N17 1.457(7) . ?
C11 N10 1.472(6) . ?
C11 C36 1.501(6) . ?
C11 C12 1.583(6) . ?
C12 N11 1.458(6) . ?
C12 N18 1.471(7) . ?
C12 C37 1.536(8) . ?
C13 O2 1.244(7) . ?
C13 N6 1.331(7) . ?
C13 N7 1.381(5) . ?
C14 N7 1.416(6) . ?
C14 N8 1.470(6) . ?
C15 O4 1.231(6) . ?
C15 N8 1.349(7) . ?
C15 N9 1.377(5) . ?
C16 N9 1.438(6) . ?
C16 N10 1.456(5) . ?
C17 O5 1.238(6) . ?
C17 N11 1.367(6) . ?
C17 N10 1.403(5) . ?
C18 N12 1.450(6) . ?
C18 N11 1.451(5) . ?
C19 N2 1.400(7) . ?
C19 N1 1.453(5) . ?
C20 O1 1.205(8) . ?
C20 N3 1.356(8) . ?
C20 N2 1.454(7) . ?
C21 N4 1.453(6) . ?
C21 N3 1.455(7) . ?
C22 O3 1.239(7) . ?
C22 N4 1.349(6) . ?
C22 N5 1.388(7) . ?
C23 N6 1.439(5) . ?
C23 N5 1.452(6) . ?
C24 O9 1.206(7) . ?
C24 N21 1.372(7) . ?
C24 N22 1.415(6) . ?
C25 N22 1.428(7) . ?
C25 N23 1.448(6) . ?
C26 O11 1.226(6) . ?
C26 N23 1.352(5) . ?
C26 N24 1.393(6) . ?
C27 N13 1.440(6) . ?
C27 N24 1.448(5) . ?
C28 O10 1.232(7) . ?
C28 N13 1.372(5) . ?
C28 N14 1.385(6) . ?
C29 N14 1.409(5) . ?
C29 N15 1.439(6) . ?
C30 O7 1.227(7) . ?
C30 N16 1.367(7) . ?
C30 N15 1.387(6) . ?
C31 N17 1.445(6) . ?
C31 N16 1.457(6) . ?
C32 O6 1.248(7) . ?
C32 N18 1.346(6) . ?
C32 N17 1.380(6) . ?
C33 N19 1.446(5) . ?
C33 N18 1.458(5) . ?
C34 O8 1.225(6) . ?
C34 N20 1.369(5) . ?
C34 N19 1.384(7) . ?
C35 N21 1.451(6) . ?
C35 N20 1.459(6) . ?
C40 C41 1.471(13) . ?
C40 S1 1.829(8) . ?
C41 C42 1.550(12) . ?
C42 N26 1.454(8) . ?
C42 C43 1.570(10) . ?
C43 O13 1.216(7) . ?
C43 O14 1.233(10) . ?
C44 S1 1.54(6) . ?
C45 O12 1.219(7) . ?
C45 N12 1.371(5) . ?
C45 N1 1.373(6) . ?
N27 O19 1.205(10) . ?
N27 O18 1.235(7) . ?
N27 O20 1.275(9) . ?
O1W Cd1 2.249(5) . ?
O2W Cd1 2.262(6) . ?
O3W Cd1 2.300(4) . ?
O4W Cd1 2.243(6) . ?
O5W Cd1 2.321(5) . ?
O13 Cd1 2.219(5) . ?
N25 O17 1.237(7) . ?
N25 O16 1.239(7) . ?
N25 O15 1.256(7) . ?

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
N20 C1 N1 114.1(4) . . ?
N20 C1 C2 103.8(3) . . ?
N1 C1 C2 102.4(4) . . ?
N19 C2 N12 115.6(3) . . ?
N19 C2 C1 103.4(4) . . ?
N12 C2 C1 104.3(4) . . ?
N2 C3 N21 113.9(3) . . ?
N2 C3 C4 103.7(4) . . ?
N21 C3 C4 103.5(4) . . ?
N22 C4 N3 115.5(3) . . ?
N22 C4 C3 104.5(3) . . ?
N3 C4 C3 104.8(4) . . ?
N4 C5 N23 113.9(4) . . ?
N4 C5 C39 110.8(4) . . ?
N23 C5 C39 111.1(4) . . ?
N4 C5 C6 101.9(4) . . ?
N23 C5 C6 102.8(3) . . ?
C39 C5 C6 115.8(4) . . ?
N5 C6 N24 112.4(3) . . ?
N5 C6 C38 112.2(4) . . ?
N24 C6 C38 109.8(4) . . ?
N5 C6 C5 103.6(4) . . ?
N24 C6 C5 102.7(4) . . ?
C38 C6 C5 115.7(3) . . ?
N13 C7 N6 112.5(3) . . ?
N13 C7 C8 104.2(4) . . ?
N6 C7 C8 101.7(4) . . ?
N7 C8 N14 114.1(4) . . ?
N7 C8 C7 104.7(4) . . ?
N14 C8 C7 102.7(4) . . ?
N8 C9 N15 116.0(3) . . ?
N8 C9 C10 104.1(4) . . ?
N15 C9 C10 104.4(4) . . ?
N9 C10 N16 114.0(3) . . ?
N9 C10 C9 102.4(3) . . ?
N16 C10 C9 103.0(4) . . ?
N17 C11 N10 111.4(4) . . ?
N17 C11 C36 111.3(4) . . ?
N10 C11 C36 111.1(4) . . ?
N17 C11 C12 103.4(4) . . ?
N10 C11 C12 102.9(3) . . ?
C36 C11 C12 116.2(4) . . ?
N11 C12 N18 111.6(3) . . ?
N11 C12 C37 112.1(5) . . ?
N18 C12 C37 113.6(5) . . ?
N11 C12 C11 103.3(4) . . ?
N18 C12 C11 101.8(4) . . ?
C37 C12 C11 113.5(3) . . ?
O2 C13 N6 125.0(4) . . ?
O2 C13 N7 124.1(5) . . ?
N6 C13 N7 110.9(5) . . ?
N7 C14 N8 113.1(4) . . ?
O4 C15 N8 127.3(4) . . ?
O4 C15 N9 124.3(5) . . ?
N8 C15 N9 108.4(4) . . ?
N9 C16 N10 112.7(4) . . ?
O5 C17 N11 126.9(4) . . ?
O5 C17 N10 124.6(4) . . ?
N11 C17 N10 108.5(4) . . ?
N12 C18 N11 113.4(4) . . ?
N2 C19 N1 112.8(4) . . ?
O1 C20 N3 127.2(5) . . ?
O1 C20 N2 124.8(5) . . ?
N3 C20 N2 107.7(5) . . ?
N4 C21 N3 113.4(4) . . ?
O3 C22 N4 126.1(4) . . ?
O3 C22 N5 123.8(5) . . ?
N4 C22 N5 110.0(5) . . ?
N6 C23 N5 112.3(4) . . ?
O9 C24 N21 125.1(4) . . ?
O9 C24 N22 126.5(5) . . ?
N21 C24 N22 108.3(4) . . ?
N22 C25 N23 114.0(4) . . ?
O11 C26 N23 125.6(4) . . ?
O11 C26 N24 124.2(4) . . ?
N23 C26 N24 110.1(4) . . ?
N13 C27 N24 113.6(4) . . ?
O10 C28 N13 125.8(4) . . ?
O10 C28 N14 124.9(4) . . ?
N13 C28 N14 109.3(4) . . ?
N14 C29 N15 114.8(4) . . ?
O7 C30 N16 124.5(4) . . ?
O7 C30 N15 126.3(5) . . ?
N16 C30 N15 109.2(4) . . ?
N17 C31 N16 112.0(3) . . ?
O6 C32 N18 127.0(4) . . ?
O6 C32 N17 123.8(4) . . ?
N18 C32 N17 109.2(5) . . ?
N19 C33 N18 114.4(4) . . ?
O8 C34 N20 126.5(5) . . ?
O8 C34 N19 125.5(4) . . ?
N20 C34 N19 108.0(4) . . ?
N21 C35 N20 111.6(4) . . ?
C41 C40 S1 108.1(5) . . ?
C40 C41 C42 114.1(6) . . ?
N26 C42 C41 111.7(7) . . ?
N26 C42 C43 108.1(4) . . ?
C41 C42 C43 107.4(6) . . ?
O13 C43 O14 130.8(7) . . ?
O13 C43 C42 112.8(6) . . ?
O14 C43 C42 116.3(5) . . ?
O12 C45 N12 127.1(4) . . ?
O12 C45 N1 124.6(4) . . ?
N12 C45 N1 108.4(4) . . ?
C45 N1 C19 122.4(4) . . ?
C45 N1 C1 112.2(3) . . ?
C19 N1 C1 122.6(4) . . ?
C19 N2 C3 127.1(4) . . ?
C19 N2 C20 120.6(5) . . ?
C3 N2 C20 110.7(4) . . ?
C20 N3 C4 112.7(4) . . ?
C20 N3 C21 121.8(5) . . ?
C4 N3 C21 122.0(4) . . ?
C22 N4 C21 121.8(5) . . ?
C22 N4 C5 113.0(4) . . ?
C21 N4 C5 125.2(4) . . ?
C22 N5 C23 121.4(5) . . ?
C22 N5 C6 110.9(4) . . ?
C23 N5 C6 126.4(4) . . ?
C13 N6 C23 125.4(5) . . ?
C13 N6 C7 112.0(3) . . ?
C23 N6 C7 122.0(4) . . ?
C13 N7 C14 122.5(4) . . ?
C13 N7 C8 110.3(4) . . ?
C14 N7 C8 123.8(3) . . ?
C15 N8 C9 111.8(3) . . ?
C15 N8 C14 122.4(4) . . ?
C9 N8 C14 122.0(4) . . ?
C15 N9 C16 123.0(4) . . ?
C15 N9 C10 112.6(4) . . ?
C16 N9 C10 123.1(3) . . ?
C17 N10 C16 118.5(4) . . ?
C17 N10 C11 111.7(3) . . ?
C16 N10 C11 129.1(3) . . ?
C17 N11 C18 120.8(4) . . ?
C17 N11 C12 113.2(3) . . ?
C18 N11 C12 125.9(4) . . ?
C45 N12 C18 121.7(4) . . ?
C45 N12 C2 111.7(4) . . ?
C18 N12 C2 123.5(4) . . ?
C28 N13 C27 121.8(4) . . ?
C28 N13 C7 111.1(3) . . ?
C27 N13 C7 123.5(4) . . ?
C28 N14 C29 121.9(4) . . ?
C28 N14 C8 110.9(4) . . ?
C29 N14 C8 124.6(4) . . ?
C30 N15 C29 122.6(4) . . ?
C30 N15 C9 111.1(4) . . ?
C29 N15 C9 123.1(4) . . ?
C30 N16 C31 123.4(4) . . ?
C30 N16 C10 111.0(4) . . ?
C31 N16 C10 120.8(4) . . ?
C32 N17 C31 120.7(4) . . ?
C32 N17 C11 111.9(4) . . ?
C31 N17 C11 127.4(4) . . ?
C32 N18 C33 120.1(5) . . ?
C32 N18 C12 113.2(4) . . ?
C33 N18 C12 125.6(4) . . ?
C34 N19 C2 112.3(3) . . ?
C34 N19 C33 123.6(4) . . ?
C2 N19 C33 124.1(4) . . ?
C34 N20 C1 112.0(4) . . ?
C34 N20 C35 121.9(5) . . ?
C1 N20 C35 122.4(3) . . ?
C24 N21 C35 122.7(5) . . ?
C24 N21 C3 110.6(4) . . ?
C35 N21 C3 120.3(4) . . ?
C24 N22 C4 111.5(4) . . ?
C24 N22 C25 121.8(4) . . ?
C4 N22 C25 125.8(4) . . ?
C26 N23 C25 120.5(4) . . ?
C26 N23 C5 112.3(4) . . ?
C25 N23 C5 126.6(3) . . ?
C26 N24 C27 121.5(4) . . ?
C26 N24 C6 112.0(3) . . ?
C27 N24 C6 126.5(4) . . ?
O19 N27 O18 123.7(5) . . ?
O19 N27 O20 122.9(7) . . ?
O18 N27 O20 113.3(7) . . ?
C43 O13 Cd1 129.7(6) . . ?
C44 S1 C40 105.7(19) . . ?
O13 Cd1 O4W 90.5(2) . . ?
O13 Cd1 O1W 80.7(2) . . ?
O4W Cd1 O1W 164.1(2) . . ?
O13 Cd1 O2W 93.4(2) . . ?
O4W Cd1 O2W 93.9(3) . . ?
O1W Cd1 O2W 99.8(2) . . ?
O13 Cd1 O3W 167.7(2) . . ?
O4W Cd1 O3W 101.8(2) . . ?
O1W Cd1 O3W 87.49(17) . . ?
O2W Cd1 O3W 85.18(17) . . ?
O13 Cd1 O5W 100.38(19) . . ?
O4W Cd1 O5W 80.7(2) . . ?
O1W Cd1 O5W 87.9(2) . . ?
O2W Cd1 O5W 165.2(2) . . ?
O3W Cd1 O5W 82.47(15) . . ?
O17 N25 O16 119.5(8) . . ?
O17 N25 O15 119.0(7) . . ?
O16 N25 O15 119.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         2.433
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.175
_exptl_crystal_recrystallization_method 'Vapour deposition'
