 
data_20mer 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C280 H303 N46 O47.50 S2' 
_chemical_formula_weight          5136.80 
 
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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    20.668 
_cell_length_b                    24.598 
_cell_length_c                    27.320 
_cell_angle_alpha                 79.04 
_cell_angle_beta                  81.50 
_cell_angle_gamma                 79.64 
_cell_volume                      13320.1 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.281 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5434 
_exptl_absorpt_coefficient_mu     0.104 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.82650 
_diffrn_radiation_type            'synchrotron radiaition' 
_diffrn_radiation_source          'synchrotron radiation' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             107802 
_diffrn_reflns_av_R_equivalents   0.1666 
_diffrn_reflns_av_sigmaI/netI     0.1115 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          0.89 
_diffrn_reflns_theta_max          25.90 
_reflns_number_total              29060 
_reflns_number_gt                 24173 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXD-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0073(13) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          29060 
_refine_ls_number_parameters      3377 
_refine_ls_number_restraints      9 
_refine_ls_R_factor_all           0.1962 
_refine_ls_R_factor_gt            0.1842 
_refine_ls_wR_factor_ref          0.4677 
_refine_ls_wR_factor_gt           0.4528 
_refine_ls_goodness_of_fit_ref    1.860 
_refine_ls_restrained_S_all       1.861 
_refine_ls_shift/su_max           0.079 
_refine_ls_shift/su_mean          0.051 
 
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 
O2 O 0.03327(19) 0.81398(15) 0.50118(15) 0.0660(10) Uani 1 1 d . . . 
O36 O 0.34724(19) 0.80299(16) 1.44147(15) 0.0662(11) Uani 1 1 d . . . 
N36 N 0.3424(2) 0.63377(18) 1.44130(17) 0.0552(11) Uani 1 1 d . . . 
O5 O 0.4695(2) 0.97497(16) 0.55948(16) 0.0722(11) Uani 1 1 d . . . 
N5 N 0.1705(3) 0.8001(2) 0.61731(18) 0.0688(13) Uani 1 1 d . . . 
N3 N 0.2919(2) 0.91600(19) 0.56021(17) 0.0609(12) Uani 1 1 d . . . 
N1 N 0.0896(2) 0.92344(18) 0.54124(17) 0.0597(12) Uani 1 1 d . . . 
O3 O -0.1160(2) 0.96863(16) 0.57347(16) 0.0699(11) Uani 1 1 d . . . 
C009 C 0.0471(3) 0.8929(2) 0.5322(2) 0.0588(14) Uani 1 1 d . . . 
N12 N 0.3430(3) 0.8230(2) 0.81351(19) 0.0678(13) Uani 1 1 d . . . 
N32 N 0.3995(3) 0.6133(2) 1.31647(17) 0.0652(13) Uani 1 1 d . . . 
O1 O 0.1377(2) 0.82752(16) 0.50070(16) 0.0698(11) Uani 1 1 d . . . 
N2 N 0.1729(2) 0.98438(19) 0.55994(18) 0.0636(12) Uani 1 1 d . . . 
H2 H 0.1818 0.9527 0.5496 0.076 Uiso 1 1 calc R . . 
N30 N 0.2020(2) 0.6183(2) 1.30191(17) 0.0630(12) Uani 1 1 d . . . 
C015 C 0.3430(3) 0.7481(2) 1.4426(2) 0.0633(15) Uani 1 1 d . . . 
C016 C 0.4139(3) 0.9011(3) 0.5550(2) 0.0676(16) Uani 1 1 d . . . 
N7 N 0.2112(3) 0.9357(2) 0.68646(19) 0.0742(15) Uani 1 1 d . . . 
N10 N 0.1507(3) 0.8224(2) 0.78808(19) 0.0707(14) Uani 1 1 d . . . 
O31 O 0.3377(2) 0.75576(18) 1.32123(16) 0.0776(12) Uani 1 1 d . . . 
C020 C 0.3516(3) 0.8828(2) 0.5565(2) 0.0616(15) Uani 1 1 d . . . 
N31 N 0.2852(3) 0.6829(2) 1.31577(18) 0.0669(13) Uani 1 1 d . . . 
H31 H 0.2941 0.6494 1.3090 0.080 Uiso 1 1 calc R . . 
O4 O 0.2222(2) 1.05483(17) 0.57445(17) 0.0744(12) Uani 1 1 d . . . 
C023 C 0.4036(3) 0.6669(3) 1.3127(2) 0.0711(17) Uani 1 1 d . . . 
C024 C 0.0660(3) 0.7614(3) 0.6279(2) 0.0719(17) Uani 1 1 d . . . 
O35 O 0.1696(2) 0.67040(17) 1.46775(18) 0.0757(12) Uani 1 1 d . . . 
C026 C 0.0618(3) 0.9719(2) 0.5595(2) 0.0603(14) Uani 1 1 d . . . 
C027 C -0.0496(3) 0.9525(2) 0.5615(2) 0.0609(15) Uani 1 1 d . . . 
N14 N 0.2215(3) 0.6966(2) 0.86638(19) 0.0680(13) Uani 1 1 d . . . 
C029 C 0.2867(3) 0.6699(2) 1.4456(2) 0.0591(14) Uani 1 1 d . . . 
N19 N 0.2348(3) 0.6378(2) 0.9941(2) 0.0830(16) Uani 1 1 d . . . 
H19 H 0.2533 0.6640 1.0003 0.100 Uiso 1 1 calc R . . 
O22 O 0.3039(3) 0.8549(2) 1.0773(2) 0.1064(18) Uani 1 1 d . . . 
O29 O 0.1597(3) 0.4952(2) 1.2756(2) 0.1072(17) Uani 1 1 d . . . 
C033 C 0.2080(3) 0.5162(2) 1.4092(2) 0.0618(15) Uani 1 1 d . . . 
C034 C 0.4008(3) 0.6547(2) 1.43755(19) 0.0574(14) Uani 1 1 d . . . 
N22 N 0.3679(3) 0.7130(2) 1.06620(19) 0.0784(16) Uani 1 1 d . . . 
N24 N 0.2371(3) 0.5898(2) 1.1243(2) 0.0768(15) Uani 1 1 d . . . 
O37 O 0.3117(2) 0.31341(18) 1.5753(2) 0.0842(13) Uani 1 1 d . . . 
N8 N 0.3392(3) 0.8810(2) 0.68449(19) 0.0721(14) Uani 1 1 d . . . 
H8 H 0.3046 0.8660 0.6848 0.087 Uiso 1 1 calc R . . 
N29 N 0.2559(3) 0.5316(2) 1.2556(2) 0.0776(15) Uani 1 1 d . . . 
H29 H 0.2755 0.5589 1.2581 0.093 Uiso 1 1 calc R . . 
N18 N 0.3562(3) 0.6604(2) 0.94784(19) 0.0760(15) Uani 1 1 d . . . 
C041 C -0.0077(3) 0.9887(2) 0.5704(2) 0.0609(15) Uani 1 1 d . . . 
N20 N 0.1745(3) 0.7204(3) 1.0446(2) 0.0819(16) Uani 1 1 d . . . 
O10 O 0.4528(3) 0.8628(2) 0.67483(18) 0.0958(15) Uani 1 1 d . . . 
N37 N 0.4181(3) 0.45685(19) 1.46024(19) 0.0715(14) Uani 1 1 d . . . 
O13 O 0.2691(3) 0.96140(19) 0.82608(19) 0.0915(14) Uani 1 1 d . . . 
N35 N 0.2303(2) 0.60004(19) 1.42942(18) 0.0635(12) Uani 1 1 d . . . 
H35 H 0.2693 0.5893 1.4151 0.076 Uiso 1 1 calc R . . 
O7 O 0.0642(2) 0.67640(18) 0.60313(17) 0.0812(13) Uani 1 1 d . . . 
O6 O 0.3102(2) 0.71260(17) 0.57136(16) 0.0742(12) Uani 1 1 d . . . 
C049 C 0.4633(4) 0.8119(3) 0.7990(3) 0.0809(19) Uani 1 1 d . . . 
N4 N 0.2895(3) 0.80865(19) 0.56466(18) 0.0669(13) Uani 1 1 d . . . 
H4 H 0.2571 0.8360 0.5623 0.080 Uiso 1 1 calc R . . 
N11 N 0.2239(3) 0.8878(2) 0.81289(19) 0.0740(14) Uani 1 1 d . . . 
H11 H 0.2357 0.8552 0.8043 0.089 Uiso 1 1 calc R . . 
N900 N 0.3320(3) 0.7714(2) 0.69365(18) 0.0709(14) Uani 1 1 d . . . 
C053 C 0.3528(3) 0.8243(2) 0.5560(2) 0.0640(15) Uani 1 1 d . . . 
N9 N 0.2141(3) 0.7418(2) 0.73782(19) 0.0709(14) Uani 1 1 d . . . 
H9 H 0.2304 0.7689 0.7447 0.085 Uiso 1 1 calc R . . 
N13 N 0.3429(3) 0.7136(2) 0.82166(19) 0.0710(14) Uani 1 1 d . . . 
H13 H 0.3095 0.7389 0.8277 0.085 Uiso 1 1 calc R . . 
C056 C 0.1038(3) 0.8026(3) 0.6337(2) 0.0700(17) Uani 1 1 d . . . 
C057 C 0.0788(3) 0.8419(2) 0.5099(2) 0.0577(14) Uani 1 1 d . . . 
C058 C 0.2911(3) 0.9699(2) 0.5615(2) 0.0637(15) Uani 1 1 d . . . 
C059 C 0.3503(3) 0.9927(2) 0.5607(2) 0.0624(15) Uani 1 1 d . . . 
H059 H 0.3482 1.0305 0.5623 0.075 Uiso 1 1 calc R . . 
N28 N 0.3747(3) 0.5532(2) 1.2041(2) 0.0765(15) Uani 1 1 d . . . 
C061 C 0.0712(3) 0.8489(2) 0.6581(2) 0.0670(16) Uani 1 1 d . . . 
C062 C 0.3669(4) 0.4565(3) 1.3448(2) 0.0776(18) Uani 1 1 d . . . 
N40 N 0.4551(3) 0.5595(2) 1.43701(19) 0.0676(13) Uani 1 1 d . . . 
H40 H 0.4156 0.5514 1.4435 0.081 Uiso 1 1 calc R . . 
N17 N 0.3719(3) 0.7680(2) 0.93513(19) 0.0698(13) Uani 1 1 d . . . 
H17 H 0.3359 0.7543 0.9377 0.084 Uiso 1 1 calc R . . 
C065 C 0.1051(3) 0.6840(3) 1.3291(2) 0.0761(18) Uani 1 1 d . . . 
C066 C 0.2182(3) 0.7036(3) 1.3234(2) 0.0662(16) Uani 1 1 d . . . 
C067 C 0.1824(3) 0.5653(2) 1.4296(2) 0.0655(16) Uani 1 1 d . . . 
C068 C 0.3414(4) 0.8777(3) 0.8125(2) 0.0776(18) Uani 1 1 d . . . 
C069 C 0.2830(3) 0.7268(2) 1.4480(2) 0.0586(14) Uani 1 1 d . . . 
H069 H 0.2424 0.7496 1.4529 0.070 Uiso 1 1 calc R . . 
C070 C 0.1681(4) 0.7127(2) 0.5910(2) 0.0702(17) Uani 1 1 d . . . 
H070 H 0.1916 0.6821 0.5774 0.084 Uiso 1 1 calc R . . 
C071 C 0.1015(4) 0.7154(3) 0.6066(2) 0.0747(18) Uani 1 1 d . . . 
C072 C 0.4035(3) 0.7118(2) 1.4368(2) 0.0601(14) Uani 1 1 d . . . 
N16 N 0.2484(3) 0.8246(2) 0.93912(19) 0.0722(14) Uani 1 1 d . . . 
C074 C 0.2563(4) 0.6567(3) 0.8428(2) 0.0722(18) Uani 1 1 d . . . 
N27 N 0.3939(4) 0.6607(2) 1.1861(2) 0.0837(16) Uani 1 1 d . . . 
H27 H 0.3571 0.6478 1.1895 0.100 Uiso 1 1 calc R . . 
C076 C 0.3396(3) 0.7073(3) 1.3172(2) 0.0711(17) Uani 1 1 d . . . 
C077 C 0.2004(3) 0.7566(2) 0.5959(2) 0.0673(16) Uani 1 1 d . . . 
C078 C -0.0219(3) 0.9055(2) 0.5417(2) 0.0610(14) Uani 1 1 d . . . 
H078 H -0.0486 0.8820 0.5346 0.073 Uiso 1 1 calc R . . 
N21 N 0.2522(3) 0.7825(2) 1.0669(2) 0.0826(16) Uani 1 1 d . . . 
H21 H 0.2614 0.7491 1.0600 0.099 Uiso 1 1 calc R . . 
O19 O 0.4865(3) 0.7426(2) 0.92189(18) 0.0921(14) Uani 1 1 d . . . 
O25 O 0.1423(3) 0.4650(2) 1.0963(2) 0.1066(17) Uani 1 1 d . . . 
C082 C 0.1617(3) 0.5846(3) 1.2964(2) 0.0707(17) Uani 1 1 d . . . 
C083 C 0.1749(3) 0.6667(3) 1.3180(2) 0.0649(16) Uani 1 1 d . . . 
C084 C 0.4094(3) 0.9586(2) 0.5577(2) 0.0633(15) Uani 1 1 d . . . 
C085 C 0.1560(4) 0.9049(3) 0.8191(2) 0.0792(19) Uani 1 1 d . . . 
N34 N 0.2731(3) 0.5079(2) 1.38814(18) 0.0657(13) Uani 1 1 d . . . 
C087 C 0.1071(3) 1.0061(2) 0.5684(2) 0.0586(14) Uani 1 1 d . . . 
C088 C 0.3699(4) 0.7669(3) 1.0645(3) 0.088(2) Uani 1 1 d . . . 
O34 O 0.1539(3) 0.3861(2) 1.4018(2) 0.1096(18) Uani 1 1 d . . . 
N23 N 0.3591(3) 0.6038(2) 1.0771(2) 0.0800(15) Uani 1 1 d . . . 
H23 H 0.3274 0.6305 1.0830 0.096 Uiso 1 1 calc R . . 
C091 C 0.2228(3) 0.6477(2) 1.4487(2) 0.0603(14) Uani 1 1 d . . . 
C092 C 0.2712(3) 0.7557(3) 0.5764(2) 0.0671(16) Uani 1 1 d . . . 
C093 C 0.1652(3) 0.4750(2) 1.4124(2) 0.0707(17) Uani 1 1 d . . . 
O8 O 0.0359(3) 0.95197(19) 0.69839(18) 0.0864(13) Uani 1 1 d . . . 
C095 C 0.4027(3) 0.7905(3) 0.8079(2) 0.0681(16) Uani 1 1 d . . . 
O11 O 0.1213(3) 0.7030(2) 0.74534(19) 0.0945(15) Uani 1 1 d . . . 
O14 O 0.5191(3) 0.8882(3) 0.7913(2) 0.1152(19) Uani 1 1 d . . . 
C098 C 0.1240(4) 0.6509(3) 0.8720(3) 0.085(2) Uani 1 1 d . . . 
C099 C 0.0947(4) 0.9322(3) 0.6857(2) 0.0759(18) Uani 1 1 d . . . 
C100 C 0.4673(3) 1.0321(3) 0.5668(3) 0.0768(18) Uani 1 1 d . . . 
H10A H 0.4325 1.0412 0.5933 0.092 Uiso 1 1 calc R . . 
H10B H 0.4584 1.0580 0.5362 0.092 Uiso 1 1 calc R . . 
O30 O -0.0020(2) 0.6616(2) 1.3372(2) 0.1013(16) Uani 1 1 d . . . 
C102 C -0.0314(3) 1.0393(2) 0.5876(2) 0.0661(15) Uani 1 1 d . . . 
H102 H -0.0767 1.0508 0.5944 0.079 Uiso 1 1 calc R . . 
O33 O 0.3988(3) 0.4111(2) 1.33613(19) 0.0947(15) Uani 1 1 d . . . 
C104 C 0.4655(3) 0.7302(3) 1.4296(2) 0.0676(16) Uani 1 1 d . . . 
H104 H 0.4675 0.7678 1.4291 0.081 Uiso 1 1 calc R . . 
C105 C 0.1167(3) 0.8684(3) 0.8086(2) 0.0700(16) Uani 1 1 d . . . 
C106 C 0.3931(4) 0.7867(3) 0.6819(2) 0.0768(18) Uani 1 1 d . . . 
C107 C 0.2264(3) 1.0077(2) 0.5662(2) 0.0605(14) Uani 1 1 d . . . 
C108 C 0.0799(4) 0.7382(3) 1.3422(3) 0.0836(19) Uani 1 1 d . . . 
H108 H 0.0346 0.7499 1.3488 0.100 Uiso 1 1 calc R . . 
C109 C 0.4184(4) 0.6704(3) 0.9335(3) 0.0826(19) Uani 1 1 d . . . 
C110 C 0.2758(4) 0.9134(3) 0.8180(2) 0.0732(17) Uani 1 1 d . . . 
C111 C 0.4370(4) 0.5628(3) 1.1892(2) 0.083(2) Uani 1 1 d . . . 
C112 C 0.2689(3) 0.8566(3) 1.3864(2) 0.0686(16) Uani 1 1 d . . . 
H112 H 0.2659 0.8208 1.3768 0.082 Uiso 1 1 calc R . . 
C113 C 0.1950(4) 0.4252(3) 1.3955(3) 0.086(2) Uani 1 1 d . . . 
C114 C 0.2995(4) 0.8536(3) 0.9421(2) 0.0758(18) Uani 1 1 d . . . 
C115 C 0.4608(3) 0.6165(2) 1.4328(2) 0.0639(15) Uani 1 1 d . . . 
C116 C 0.0808(3) 1.0563(2) 0.5845(2) 0.0649(15) Uani 1 1 d . . . 
H116 H 0.1092 1.0800 0.5886 0.078 Uiso 1 1 calc R . . 
C117 C 0.4051(3) 0.7322(3) 0.8092(2) 0.0728(17) Uani 1 1 d . . . 
C118 C 0.0635(4) 0.6445(3) 1.3250(3) 0.083(2) Uani 1 1 d . . . 
C119 C 0.1495(4) 0.7401(3) 0.7523(3) 0.0789(19) Uani 1 1 d . . . 
O28 O 0.5056(3) 0.6338(2) 1.1726(2) 0.1033(16) Uani 1 1 d . . . 
O27 O 0.2367(4) 0.8831(2) 1.2185(2) 0.121(2) Uani 1 1 d . . . 
C122 C 0.3283(4) 0.9375(3) 0.6885(3) 0.0804(19) Uani 1 1 d . . . 
C123 C 0.1371(4) 0.5465(3) 1.1300(3) 0.084(2) Uani 1 1 d . . . 
C124 C 0.1557(3) 0.6945(3) 0.8808(2) 0.0736(18) Uani 1 1 d . . . 
C125 C 0.2885(3) 0.8443(2) 1.4375(2) 0.0664(16) Uani 1 1 d . . . 
H12A H 0.2965 0.8786 1.4466 0.080 Uiso 1 1 calc R . . 
H12B H 0.2526 0.8309 1.4610 0.080 Uiso 1 1 calc R . . 
C126 C 0.1718(4) 0.5882(3) 1.1394(3) 0.080(2) Uani 1 1 d . . . 
C127 C 0.1137(3) 0.7884(3) 0.7777(3) 0.0751(17) Uani 1 1 d . . . 
C128 C -0.0035(4) 0.7696(3) 0.6430(2) 0.0754(18) Uani 1 1 d . . . 
H128 H -0.0289 0.7437 0.6386 0.091 Uiso 1 1 calc R . . 
N103 N 0.2852(3) 0.5431(3) 0.6088(2) 0.0890(17) Uani 1 1 d . . . 
C130 C 0.3416(4) 0.5520(3) 1.0825(3) 0.082(2) Uani 1 1 d . . . 
O131 O 0.5634(3) 0.5200(2) 1.42135(18) 0.0896(14) Uani 1 1 d . . . 
N6 N 0.1124(3) 0.8842(2) 0.66605(18) 0.0705(14) Uani 1 1 d . . . 
H6 H 0.1540 0.8745 0.6576 0.085 Uiso 1 1 calc R . . 
N15 N 0.1543(3) 0.7749(2) 0.9175(2) 0.0781(15) Uani 1 1 d . . . 
H15 H 0.1964 0.7676 0.9096 0.094 Uiso 1 1 calc R . . 
N25 N 0.1729(4) 0.6691(3) 1.1752(2) 0.0956(19) Uani 1 1 d . . . 
H25 H 0.2150 0.6604 1.1681 0.115 Uiso 1 1 calc R . . 
C135 C 0.3287(4) 0.6590(3) 0.8253(3) 0.0766(18) Uani 1 1 d . . . 
C136 C 0.4569(4) 0.5779(3) 1.3109(2) 0.0772(18) Uani 1 1 d . . . 
O23 O 0.5517(3) 0.7662(3) 1.0410(2) 0.126(2) Uani 1 1 d . . . 
C138 C 0.4601(4) 0.8691(4) 0.7991(3) 0.087(2) Uani 1 1 d . . . 
C139 C 0.1501(4) 0.9625(3) 0.6907(2) 0.0749(18) Uani 1 1 d . . . 
C140 C 0.2609(5) 0.9653(3) 0.6910(2) 0.085(2) Uani 1 1 d . . . 
C141 C 0.3277(4) 0.7171(3) 0.6969(2) 0.0766(19) Uani 1 1 d . . . 
O15 O 0.3671(3) 0.6202(2) 0.81368(19) 0.0871(13) Uani 1 1 d . . . 
O24 O 0.3793(3) 0.5097(2) 1.0724(2) 0.0981(15) Uani 1 1 d . . . 
N33 N 0.3898(3) 0.5065(2) 1.33345(19) 0.0713(14) Uani 1 1 d . . . 
H33 H 0.3601 0.5353 1.3370 0.086 Uiso 1 1 calc R . . 
C145 C 0.4725(4) 0.8087(3) 0.5471(2) 0.0751(17) Uani 1 1 d . . . 
H145 H 0.5121 0.7841 0.5433 0.090 Uiso 1 1 calc R . . 
C146 C 0.3231(5) 0.7467(3) 1.1932(2) 0.091(2) Uani 1 1 d . . . 
O32 O 0.5837(3) 0.6677(3) 1.2892(2) 0.1114(19) Uani 1 1 d . . . 
C148 C 0.3779(5) 0.9686(3) 0.6897(2) 0.093(2) Uani 1 1 d . . . 
H148 H 0.4219 0.9517 0.6863 0.112 Uiso 1 1 calc R . . 
C149 C 0.4544(3) 0.5188(3) 1.3169(2) 0.0755(18) Uani 1 1 d . . . 
C150 C 0.0745(3) 0.5365(3) 1.4494(3) 0.0782(18) Uani 1 1 d . . . 
H150 H 0.0300 0.5441 1.4617 0.094 Uiso 1 1 calc R . . 
C151 C 0.5213(4) 0.6543(4) 1.2974(3) 0.089(2) Uani 1 1 d . . . 
C152 C 0.5221(3) 0.6370(3) 1.4252(2) 0.0706(17) Uani 1 1 d . . . 
H152 H 0.5618 0.6126 1.4214 0.085 Uiso 1 1 calc R . . 
C153 C 0.2447(5) 1.0225(3) 0.6977(3) 0.096(2) Uani 1 1 d . . . 
C154 C 0.0046(4) 0.8543(3) 0.6715(2) 0.0763(18) Uani 1 1 d . . . 
H154 H -0.0169 0.8848 0.6861 0.092 Uiso 1 1 calc R . . 
C155 C 0.1757(4) 0.5049(3) 1.1044(3) 0.085(2) Uani 1 1 d . . . 
C156 C 0.3996(5) 0.4045(3) 1.4701(3) 0.100(3) Uani 1 1 d . . . 
C157 C -0.2373(4) 0.9497(3) 0.6429(3) 0.089(2) Uani 1 1 d . . . 
H15A H -0.2818 0.9646 0.6549 0.134 Uiso 1 1 calc R . . 
H15B H -0.2069 0.9702 0.6522 0.134 Uiso 1 1 calc R . . 
H15C H -0.2276 0.9109 0.6576 0.134 Uiso 1 1 calc R . . 
C158 C 0.0979(4) 0.4877(3) 1.4333(3) 0.0799(19) Uani 1 1 d . . . 
H158 H 0.0696 0.4616 1.4358 0.096 Uiso 1 1 calc R . . 
C159 C 0.2960(4) 0.4624(2) 1.3706(2) 0.0717(17) Uani 1 1 d . . . 
C160 C 0.1919(4) 0.5343(3) 1.2754(3) 0.0783(18) Uani 1 1 d . . . 
C161 C 0.0441(4) 0.7943(4) 0.7868(3) 0.096(2) Uani 1 1 d . . . 
H161 H 0.0209 0.7684 0.7795 0.115 Uiso 1 1 calc R . . 
C162 C 0.3982(4) 0.8469(3) 0.6802(2) 0.0788(19) Uani 1 1 d . . . 
C163 C 0.2860(4) 0.9095(3) 0.9494(3) 0.088(2) Uani 1 1 d . . . 
C164 C 0.1236(4) 0.7718(3) 1.3447(3) 0.0820(19) Uani 1 1 d . . . 
H164 H 0.1077 0.8070 1.3533 0.098 Uiso 1 1 calc R . . 
C165 C 0.1707(4) 0.6387(3) 1.0097(3) 0.085(2) Uani 1 1 d . . . 
C166 C 0.1430(4) 0.7672(3) 1.0634(3) 0.085(2) Uani 1 1 d . . . 
C167 C 0.3642(4) 0.4990(3) 1.2135(2) 0.083(2) Uani 1 1 d . . . 
C168 C 0.1311(4) 1.0169(3) 0.6998(2) 0.0804(19) Uani 1 1 d . . . 
H168 H 0.0865 1.0324 0.7038 0.096 Uiso 1 1 calc R . . 
C169 C 0.2298(4) 0.6115(3) 0.8335(3) 0.0815(19) Uani 1 1 d . . . 
H169 H 0.2565 0.5838 0.8176 0.098 Uiso 1 1 calc R . . 
O16 O 0.1326(3) 0.5676(3) 0.8400(2) 0.1141(19) Uani 1 1 d . . . 
C171 C 0.1243(4) 0.9551(3) 0.8357(3) 0.089(2) Uani 1 1 d . . . 
H171 H 0.1496 0.9806 0.8412 0.107 Uiso 1 1 calc R . . 
C172 C 0.0989(4) 0.6236(3) 0.5913(3) 0.0810(19) Uani 1 1 d . . . 
H17A H 0.1305 0.6074 0.6150 0.097 Uiso 1 1 calc R . . 
H17B H 0.1230 0.6291 0.5579 0.097 Uiso 1 1 calc R . . 
C173 C 0.1377(4) 0.6868(3) 1.0343(3) 0.087(2) Uani 1 1 d . . . 
C174 C 0.0131(3) 1.0722(2) 0.5945(2) 0.0699(16) Uani 1 1 d . . . 
H174 H -0.0028 1.1057 0.6062 0.084 Uiso 1 1 calc R . . 
C175 C 0.0580(3) 0.7644(3) 0.4799(3) 0.0763(17) Uani 1 1 d . . . 
H17C H 0.0215 0.7477 0.4747 0.114 Uiso 1 1 calc R . . 
H17D H 0.0849 0.7382 0.5023 0.114 Uiso 1 1 calc R . . 
H17E H 0.0841 0.7739 0.4483 0.114 Uiso 1 1 calc R . . 
C176 C 0.4249(4) 0.6774(3) 1.0599(2) 0.0794(19) Uani 1 1 d . . . 
C177 C 0.1178(3) 0.7369(3) 0.9069(2) 0.0760(18) Uani 1 1 d . . . 
C178 C 0.3442(5) 0.6078(3) 0.9524(3) 0.087(2) Uani 1 1 d . . . 
C179 C 0.3643(4) 0.8257(3) 0.9373(3) 0.0785(18) Uani 1 1 d . . . 
C180 C 0.1879(4) 0.8511(3) 0.9446(2) 0.0767(18) Uani 1 1 d . . . 
O17 O 0.0739(3) 0.8394(2) 0.95001(19) 0.0962(15) Uani 1 1 d . . . 
C182 C 0.3067(4) 0.8062(3) 1.0701(2) 0.085(2) Uani 1 1 d . . . 
C183 C 0.5344(3) 1.0364(3) 0.5811(3) 0.0741(17) Uani 1 1 d . . . 
H183 H 0.5683 1.0258 0.5541 0.089 Uiso 1 1 calc R . . 
C184 C 0.4290(5) 0.7313(3) 0.9295(2) 0.086(2) Uani 1 1 d . . . 
C185 C 0.1161(3) 0.5771(3) 1.4480(2) 0.0699(16) Uani 1 1 d . . . 
H185 H 0.0992 0.6108 1.4593 0.084 Uiso 1 1 calc R . . 
C186 C 0.3881(5) 0.7176(3) 1.1870(3) 0.087(2) Uani 1 1 d . . . 
C187 C 0.1697(4) 0.9066(3) 0.9538(3) 0.085(2) Uani 1 1 d . . . 
H187 H 0.1254 0.9228 0.9579 0.101 Uiso 1 1 calc R . . 
C188 C 0.1330(4) 0.8214(3) 0.9383(3) 0.0740(17) Uani 1 1 d . . . 
C189 C 0.4110(3) 0.7895(2) 0.5494(2) 0.0700(17) Uani 1 1 d . . . 
H189 H 0.4108 0.7526 0.5463 0.084 Uiso 1 1 calc R . . 
O26 O 0.0963(4) 0.7363(3) 1.2058(2) 0.1119(18) Uani 1 1 d . . . 
C191 C 0.4636(4) 0.6899(3) 1.3038(2) 0.0797(19) Uani 1 1 d . . . 
H191 H 0.4634 0.7280 1.3024 0.096 Uiso 1 1 calc R . . 
C192 C 0.0479(4) 0.8810(3) 0.8177(3) 0.084(2) Uani 1 1 d . . . 
C193 C 0.2695(4) 0.5501(3) 1.1005(3) 0.0791(19) Uani 1 1 d . . . 
C194 C 0.2196(5) 0.9367(3) 0.9565(3) 0.101(3) Uani 1 1 d . . . 
O9 O 0.1711(4) 1.1004(2) 0.7082(3) 0.124(2) Uani 1 1 d . . . 
C196 C 0.2604(4) 0.4174(3) 1.3734(3) 0.0817(19) Uani 1 1 d . . . 
H196 H 0.2796 0.3847 1.3611 0.098 Uiso 1 1 calc R . . 
C197 C 0.0913(4) 0.5957(3) 1.3085(3) 0.0799(19) Uani 1 1 d . . . 
H197 H 0.0650 0.5699 1.3052 0.096 Uiso 1 1 calc R . . 
C198 C 0.4008(4) 0.9009(3) 0.8065(3) 0.084(2) Uani 1 1 d . . . 
H198 H 0.3986 0.9387 0.8077 0.101 Uiso 1 1 calc R . . 
C199 C -0.2301(3) 0.9553(3) 0.5855(3) 0.0786(18) Uani 1 1 d . . . 
H199 H -0.2400 0.9950 0.5709 0.094 Uiso 1 1 calc R . . 
C200 C 0.2093(5) 0.7464(3) 1.1984(2) 0.087(2) Uani 1 1 d . . . 
N26 N 0.2706(4) 0.7193(3) 1.1913(2) 0.0913(18) Uani 1 1 d . . . 
C202 C 0.4217(4) 0.6189(3) 1.0631(3) 0.0809(19) Uani 1 1 d . . . 
O20 O 0.1394(3) 0.6017(2) 1.0048(2) 0.1087(19) Uani 1 1 d . . . 
C204 C 0.4303(5) 0.7887(4) 1.0566(3) 0.093(2) Uani 1 1 d . . . 
H204 H 0.4305 0.8266 1.0561 0.112 Uiso 1 1 calc R . . 
C205 C 0.0750(5) 0.7802(4) 1.0726(3) 0.101(2) Uani 1 1 d . . . 
C206 C 0.4890(4) 0.6951(3) 1.0511(3) 0.089(2) Uani 1 1 d . . . 
C207 C 0.4735(3) 0.8636(3) 0.5505(2) 0.0698(16) Uani 1 1 d . . . 
H207 H 0.5137 0.8759 0.5499 0.084 Uiso 1 1 calc R . . 
C208 C 0.2586(3) 0.7011(3) 0.7113(2) 0.0699(16) Uani 1 1 d . . . 
H20A H 0.2404 0.6985 0.6812 0.084 Uiso 1 1 calc R . . 
H20B H 0.2616 0.6645 0.7325 0.084 Uiso 1 1 calc R . . 
C209 C 0.1551(6) 0.8542(3) 1.0889(3) 0.103(3) Uani 1 1 d . . . 
H209 H 0.1808 0.8791 1.0948 0.124 Uiso 1 1 calc R . . 
C210 C 0.1795(5) 1.0478(3) 0.7026(3) 0.091(2) Uani 1 1 d . . . 
C211 C 0.1855(4) 0.8034(3) 1.0729(3) 0.085(2) Uani 1 1 d . . . 
C212 C 0.0566(4) 0.9667(4) 0.8437(3) 0.095(2) Uani 1 1 d . . . 
H212 H 0.0370 1.0001 0.8546 0.114 Uiso 1 1 calc R . . 
C213 C 0.4634(4) 0.6984(3) 0.8007(3) 0.0839(19) Uani 1 1 d . . . 
H213 H 0.4636 0.6607 0.8001 0.101 Uiso 1 1 calc R . . 
C214 C 0.1914(4) 0.7559(3) 1.3351(2) 0.0709(17) Uani 1 1 d . . . 
H214 H 0.2195 0.7810 1.3364 0.085 Uiso 1 1 calc R . . 
C215 C 0.3129(5) 0.8031(4) 1.2008(3) 0.101(3) Uani 1 1 d . . . 
C216 C 0.2464(5) 0.8291(3) 1.2092(3) 0.092(2) Uani 1 1 d . . . 
C217 C 0.1633(5) 0.6089(3) 0.8483(3) 0.092(2) Uani 1 1 d . . . 
C218 C 0.3064(4) 0.3083(3) 1.5331(4) 0.091(2) Uani 1 1 d . . . 
C219 C 0.0164(4) 0.9305(4) 0.8361(3) 0.099(2) Uani 1 1 d . . . 
H219 H -0.0295 0.9383 0.8428 0.118 Uiso 1 1 calc R . . 
C220 C 0.2010(4) 0.8919(3) 1.3851(3) 0.092(2) Uani 1 1 d . . . 
H22A H 0.1889 0.8988 1.3516 0.138 Uiso 1 1 calc R . . 
H22B H 0.2018 0.9270 1.3953 0.138 Uiso 1 1 calc R . . 
H22C H 0.1691 0.8724 1.4075 0.138 Uiso 1 1 calc R . . 
C221 C -0.0325(4) 0.8147(3) 0.6637(3) 0.0825(19) Uani 1 1 d . . . 
H221 H -0.0780 0.8198 0.6731 0.099 Uiso 1 1 calc R . . 
C222 C 0.4165(4) 0.8547(3) 0.9359(3) 0.092(2) Uani 1 1 d . . . 
H222 H 0.4600 0.8369 0.9306 0.111 Uiso 1 1 calc R . . 
C223 C 0.3014(6) 1.0510(3) 0.6993(3) 0.102(3) Uani 1 1 d . . . 
H223 H 0.2938 1.0886 0.7027 0.122 Uiso 1 1 calc R . . 
C224 C 0.0488(4) 0.5839(3) 0.5937(3) 0.0785(18) Uani 1 1 d . . . 
H224 H 0.0201 0.5991 0.5672 0.094 Uiso 1 1 calc R . . 
C225 C 0.2423(5) 0.5059(3) 1.0898(3) 0.088(2) Uani 1 1 d . . . 
H225 H 0.2683 0.4783 1.0734 0.106 Uiso 1 1 calc R . . 
C226 C 0.2943(4) 0.4881(3) 1.2311(3) 0.087(2) Uani 1 1 d . . . 
H22D H 0.2734 0.4850 1.2024 0.104 Uiso 1 1 calc R . . 
H22E H 0.2955 0.4527 1.2540 0.104 Uiso 1 1 calc R . . 
C227 C 0.4498(4) 0.7493(3) 0.6736(3) 0.087(2) Uani 1 1 d . . . 
H227 H 0.4909 0.7613 0.6663 0.104 Uiso 1 1 calc R . . 
C228 C 0.5221(4) 0.5960(4) 1.2995(2) 0.083(2) Uani 1 1 d . . . 
O18 O 0.2092(4) 0.9882(3) 0.9647(3) 0.135(2) Uani 1 1 d . . . 
C230 C 0.3221(3) 0.8857(3) 1.3456(3) 0.0798(18) Uani 1 1 d . . . 
H23A H 0.3074 0.8920 1.3129 0.120 Uiso 1 1 calc R . . 
H23B H 0.3641 0.8615 1.3453 0.120 Uiso 1 1 calc R . . 
H23C H 0.3266 0.9208 1.3541 0.120 Uiso 1 1 calc R . . 
O12 O -0.0556(3) 0.8529(3) 0.8183(3) 0.122(2) Uani 1 1 d . . . 
C232 C 0.4780(5) 0.5830(4) 1.0531(3) 0.102(2) Uani 1 1 d . . . 
H232 H 0.4760 0.5456 1.0526 0.122 Uiso 1 1 calc R . . 
O600 O 0.2745(3) 0.5655(3) 0.6871(3) 0.126(2) Uani 1 1 d . . . 
C234 C 0.4876(5) 0.7531(5) 1.0498(3) 0.105(3) Uani 1 1 d . . . 
C235 C 0.1367(4) 0.6307(3) 1.1649(3) 0.086(2) Uani 1 1 d . . . 
C236 C -0.1609(3) 0.9325(3) 0.5655(3) 0.0699(16) Uani 1 1 d . . . 
H23D H -0.1483 0.8946 0.5828 0.084 Uiso 1 1 calc R . . 
H23E H -0.1587 0.9315 0.5300 0.084 Uiso 1 1 calc R . . 
C237 C 0.1552(5) 0.7164(4) 1.1938(3) 0.089(2) Uani 1 1 d . . . 
C238 C 0.5109(4) 0.4808(4) 1.3081(3) 0.089(2) Uani 1 1 d . . . 
H238 H 0.5084 0.4431 1.3101 0.107 Uiso 1 1 calc R . . 
C239 C 0.1942(5) 0.8015(3) 1.2080(3) 0.099(3) Uani 1 1 d . . . 
H239 H 0.1506 0.8189 1.2133 0.119 Uiso 1 1 calc R . . 
C240 C 0.0117(4) 0.8414(4) 0.8076(3) 0.097(2) Uani 1 1 d . . . 
C241 C 0.2755(5) 0.5959(3) 0.9675(3) 0.091(2) Uani 1 1 d . . . 
O603 O 0.6831(4) 0.6402(3) 0.8017(4) 0.158(3) Uani 1 1 d . . . 
C243 C 0.4819(4) 0.4598(3) 1.4417(2) 0.0779(19) Uani 1 1 d . . . 
O21 O -0.0305(4) 0.7553(3) 1.0730(3) 0.141(2) Uani 1 1 d . . . 
C245 C 0.4406(5) 0.7460(3) 1.1845(3) 0.099(2) Uani 1 1 d . . . 
H245 H 0.4835 0.7276 1.1782 0.119 Uiso 1 1 calc R . . 
C246 C 0.1390(6) 0.3797(4) 1.0670(4) 0.133(4) Uani 1 1 d . . . 
H246 H 0.0975 0.3976 1.0535 0.159 Uiso 1 1 calc R . . 
C247 C 0.5225(3) 0.6933(3) 1.4236(2) 0.0729(17) Uani 1 1 d . . . 
H247 H 0.5628 0.7064 1.4182 0.087 Uiso 1 1 calc R . . 
C248 C 0.5774(4) 0.5569(4) 1.2922(3) 0.096(2) Uani 1 1 d . . . 
H248 H 0.6189 0.5680 1.2845 0.115 Uiso 1 1 calc R . . 
C249 C 0.0475(5) 0.8305(5) 1.0889(3) 0.117(3) Uani 1 1 d . . . 
H249 H 0.0017 0.8394 1.0952 0.140 Uiso 1 1 calc R . . 
C250 C 0.5197(5) 0.9479(4) 0.7891(4) 0.124(3) Uani 1 1 d . . . 
H25A H 0.5044 0.9584 0.8218 0.149 Uiso 1 1 calc R . . 
H25B H 0.4907 0.9700 0.7652 0.149 Uiso 1 1 calc R . . 
C251 C 0.0693(5) 0.5496(4) 1.1444(3) 0.105(3) Uani 1 1 d . . . 
H251 H 0.0469 0.5230 1.1373 0.127 Uiso 1 1 calc R . . 
C252 C 0.0861(6) 0.8666(4) 1.0958(3) 0.116(3) Uani 1 1 d . . . 
H252 H 0.0662 0.9005 1.1054 0.139 Uiso 1 1 calc R . . 
C253 C 0.4445(4) 0.6936(4) 0.6762(3) 0.090(2) Uani 1 1 d . . . 
H253 H 0.4821 0.6674 0.6703 0.108 Uiso 1 1 calc R . . 
C254 C 0.1828(5) 0.3308(3) 1.3914(4) 0.126(3) Uani 1 1 d . . . 
H25C H 0.2229 0.3176 1.4074 0.152 Uiso 1 1 calc R . . 
H25D H 0.1942 0.3320 1.3555 0.152 Uiso 1 1 calc R . . 
C255 C 0.0539(5) 0.6528(4) 0.8875(3) 0.107(3) Uani 1 1 d . . . 
H255 H 0.0325 0.6242 0.8831 0.128 Uiso 1 1 calc R . . 
O602 O 0.2876(5) 0.4567(5) 0.9576(4) 0.089(3) Uani 0.50 1 d P A 1 
O542 O 0.2934(4) 0.2628(2) 1.5205(3) 0.145(3) Uani 1 1 d . . . 
C258 C 0.4785(5) 0.4674(3) 1.1900(3) 0.094(2) Uani 1 1 d . . . 
H258 H 0.5136 0.4384 1.1861 0.113 Uiso 1 1 calc R . . 
C259 C 0.3702(6) 0.8290(4) 1.1996(3) 0.097(2) Uani 1 1 d . . . 
H259 H 0.3644 0.8659 1.2049 0.117 Uiso 1 1 calc R . . 
C260 C 0.0504(4) 0.7385(4) 0.9204(3) 0.095(2) Uani 1 1 d . . . 
H260 H 0.0260 0.7667 0.9368 0.114 Uiso 1 1 calc R . . 
C261 C 0.4035(5) 0.9097(4) 0.9423(4) 0.107(3) Uani 1 1 d . . . 
H261 H 0.4390 0.9283 0.9422 0.128 Uiso 1 1 calc R . . 
C262 C 0.1825(5) 0.4200(4) 1.0697(4) 0.124(3) Uani 1 1 d . . . 
H26A H 0.1999 0.4361 1.0362 0.149 Uiso 1 1 calc R . . 
H26B H 0.2194 0.4013 1.0880 0.149 Uiso 1 1 calc R . . 
C263 C 0.5507(4) 0.9979(3) 0.6294(3) 0.091(2) Uani 1 1 d . . . 
H26C H 0.5940 1.0013 0.6360 0.137 Uiso 1 1 calc R . . 
H26D H 0.5499 0.9598 0.6262 0.137 Uiso 1 1 calc R . . 
H26E H 0.5186 1.0081 0.6566 0.137 Uiso 1 1 calc R . . 
C264 C 0.5899(5) 0.7253(5) 1.2854(4) 0.127(4) Uani 1 1 d . . . 
H26F H 0.5636 0.7408 1.3135 0.152 Uiso 1 1 calc R . . 
H26G H 0.5747 0.7469 1.2545 0.152 Uiso 1 1 calc R . . 
C265 C 0.5360(4) 1.0979(3) 0.5846(3) 0.101(2) Uani 1 1 d . . . 
H26H H 0.5266 1.1214 0.5534 0.152 Uiso 1 1 calc R . . 
H26I H 0.5791 1.1015 0.5916 0.152 Uiso 1 1 calc R . . 
H26J H 0.5033 1.1093 0.6111 0.152 Uiso 1 1 calc R . . 
C266 C 0.5715(5) 0.4999(5) 1.2963(3) 0.111(3) Uani 1 1 d . . . 
H266 H 0.6096 0.4741 1.2908 0.133 Uiso 1 1 calc R . . 
C267 C 0.4161(4) 0.4544(3) 1.2068(3) 0.088(2) Uani 1 1 d . . . 
H267 H 0.4084 0.4175 1.2133 0.106 Uiso 1 1 calc R . . 
C268 C 0.2972(5) 0.5616(4) 0.5552(3) 0.120(3) Uani 1 1 d . . . 
H26K H 0.2976 0.5309 0.5380 0.180 Uiso 1 1 calc R . . 
H26L H 0.3392 0.5746 0.5472 0.180 Uiso 1 1 calc R . . 
H26M H 0.2628 0.5915 0.5448 0.180 Uiso 1 1 calc R . . 
C269 C 0.0687(5) 0.6939(4) 1.0437(3) 0.097(2) Uani 1 1 d . . . 
H269 H 0.0451 0.6676 1.0375 0.117 Uiso 1 1 calc R . . 
C270 C 0.0049(5) 0.5792(3) 0.6452(3) 0.108(3) Uani 1 1 d . . . 
H27A H -0.0170 0.6159 0.6505 0.162 Uiso 1 1 calc R . . 
H27B H 0.0322 0.5632 0.6715 0.162 Uiso 1 1 calc R . . 
H27C H -0.0276 0.5557 0.6454 0.162 Uiso 1 1 calc R . . 
C271 C 0.5239(4) 0.7746(4) 0.7916(3) 0.095(2) Uani 1 1 d . . . 
H271 H 0.5638 0.7886 0.7858 0.114 Uiso 1 1 calc R . . 
C272 C -0.2780(3) 0.9234(3) 0.5692(3) 0.087(2) Uani 1 1 d . . . 
H27D H -0.3226 0.9378 0.5812 0.131 Uiso 1 1 calc R . . 
H27E H -0.2683 0.8843 0.5830 0.131 Uiso 1 1 calc R . . 
H27F H -0.2731 0.9279 0.5332 0.131 Uiso 1 1 calc R . . 
C273 C 0.2821(4) 0.5782(4) 0.6419(4) 0.105(2) Uani 1 1 d . . . 
H273 H 0.2862 0.6154 0.6288 0.126 Uiso 1 1 calc R . . 
C274 C 0.5418(5) 0.6030(5) 1.0432(4) 0.114(3) Uani 1 1 d . . . 
H274 H 0.5808 0.5783 1.0373 0.136 Uiso 1 1 calc R . . 
C275 C 0.5245(4) 0.7197(4) 0.7927(3) 0.101(2) Uani 1 1 d . . . 
H275 H 0.5644 0.6958 0.7883 0.121 Uiso 1 1 calc R . . 
C276 C 0.3419(5) 0.9380(4) 0.9487(4) 0.110(3) Uani 1 1 d . . . 
H276 H 0.3351 0.9754 0.9526 0.132 Uiso 1 1 calc R . . 
C277 C 0.0675(5) 0.6328(4) 1.1800(3) 0.101(2) Uani 1 1 d . . . 
H277 H 0.0440 0.6610 1.1969 0.121 Uiso 1 1 calc R . . 
C278 C 0.4908(5) 0.5225(4) 1.1788(3) 0.101(2) Uani 1 1 d . . . 
H278 H 0.5323 0.5316 1.1653 0.121 Uiso 1 1 calc R . . 
N101 N 0.3228(6) 0.4302(6) 0.8740(4) 0.170(4) Uani 1 1 d . A . 
C280 C 0.3835(4) 0.6776(3) 0.6876(3) 0.085(2) Uani 1 1 d . . . 
H280 H 0.3792 0.6403 0.6892 0.102 Uiso 1 1 calc R . . 
C281 C 0.4719(5) 0.6305(4) 0.9225(3) 0.107(3) Uani 1 1 d . . . 
H281 H 0.5141 0.6395 0.9118 0.128 Uiso 1 1 calc R . . 
C282 C 0.4590(7) 0.5761(4) 0.9281(3) 0.127(4) Uani 1 1 d . . . 
H282 H 0.4934 0.5475 0.9217 0.152 Uiso 1 1 calc R . . 
C283 C 0.5564(6) 0.8258(5) 1.0390(5) 0.157(5) Uani 1 1 d . . . 
H28A H 0.5326 0.8395 1.0687 0.189 Uiso 1 1 calc R . . 
H28B H 0.5392 0.8488 1.0094 0.189 Uiso 1 1 calc R . . 
C284 C 0.4451(7) 0.3579(3) 1.4568(3) 0.120(4) Uani 1 1 d . . . 
H284 H 0.4313 0.3232 1.4613 0.144 Uiso 1 1 calc R . . 
C285 C 0.4307(6) 0.8017(4) 1.1913(3) 0.105(3) Uani 1 1 d . . . 
H285 H 0.4669 0.8198 1.1899 0.126 Uiso 1 1 calc R . . 
C286 C 0.5436(5) 0.6557(4) 1.0426(3) 0.106(3) Uani 1 1 d . . . 
H286 H 0.5848 0.6675 1.0361 0.128 Uiso 1 1 calc R . . 
C287 C 0.3969(6) 0.5643(4) 0.9429(3) 0.105(3) Uani 1 1 d . . . 
H287 H 0.3888 0.5277 0.9468 0.126 Uiso 1 1 calc R . . 
C288 C 0.4486(6) 0.6234(4) 1.1809(3) 0.093(2) Uani 1 1 d . . . 
O289 O 0.1408(5) 0.6045(4) 0.7093(4) 0.185(4) Uani 1 1 d . . . 
C290 C 0.1100(7) 1.1269(6) 0.7134(5) 0.171(6) Uani 1 1 d . . . 
H29A H 0.0871 1.1188 0.6878 0.205 Uiso 1 1 calc R . . 
H29B H 0.1117 1.1668 0.7064 0.205 Uiso 1 1 calc R . . 
C291 C 0.1761(7) 0.9685(4) 1.2423(5) 0.158(5) Uani 1 1 d . . . 
H291 H 0.2076 0.9654 1.2665 0.190 Uiso 1 1 calc R . . 
C292 C 0.0190(4) 0.6970(4) 0.9089(3) 0.105(3) Uani 1 1 d . . . 
H292 H -0.0268 0.6997 0.9160 0.125 Uiso 1 1 calc R . . 
C293 C 0.0373(4) 0.7404(5) 1.0620(3) 0.107(3) Uani 1 1 d . . . 
C294 C 0.1331(6) 0.2922(4) 1.4113(7) 0.166(6) Uani 1 1 d . . . 
H294 H 0.0938 0.3058 1.3937 0.199 Uiso 1 1 calc R . . 
N100 N 0.6589(4) 0.6636(5) 0.8799(4) 0.141(3) Uani 1 1 d . . . 
C517 C 0.3589(5) 0.1930(4) 1.5744(5) 0.152(5) Uani 1 1 d . . . 
H51A H 0.3935 0.1890 1.5471 0.229 Uiso 1 1 calc R . . 
H51B H 0.3599 0.1582 1.5974 0.229 Uiso 1 1 calc R . . 
H51C H 0.3656 0.2218 1.5916 0.229 Uiso 1 1 calc R . . 
C297 C 0.3286(5) 0.4027(3) 1.4938(3) 0.101(3) Uani 1 1 d . . . 
H29C H 0.3246 0.4093 1.5281 0.121 Uiso 1 1 calc R . . 
H29D H 0.2996 0.4327 1.4755 0.121 Uiso 1 1 calc R . . 
C298 C -0.1167(5) 0.6516(6) 1.3568(7) 0.169(6) Uani 1 1 d . . . 
H298 H -0.1259 0.6919 1.3439 0.202 Uiso 1 1 calc R . . 
C299 C 0.3065(9) 0.4671(6) 0.9138(9) 0.198(8) Uani 1 1 d . . . 
H299 H 0.3121 0.5042 0.9023 0.237 Uiso 1 1 calc R A 1 
C300 C 0.0713(5) 1.1157(4) 0.7594(5) 0.131(3) Uani 1 1 d . . . 
C301 C 0.1728(5) 0.5235(4) 0.8157(4) 0.114(3) Uani 1 1 d . . . 
H30A H 0.2075 0.5040 0.8359 0.136 Uiso 1 1 calc R . . 
H30B H 0.1934 0.5392 0.7830 0.136 Uiso 1 1 calc R . . 
C302 C 0.6298(10) 0.8250(8) 1.0369(12) 0.37(2) Uani 1 1 d D . . 
H302 H 0.6496 0.8059 1.0672 0.441 Uiso 1 1 calc R . . 
C303 C 0.1759(7) 0.3345(6) 1.0399(7) 0.198(7) Uani 1 1 d . . . 
H30C H 0.1844 0.3494 1.0049 0.297 Uiso 1 1 calc R . . 
H30D H 0.1500 0.3049 1.0441 0.297 Uiso 1 1 calc R . . 
H30E H 0.2172 0.3202 1.0534 0.297 Uiso 1 1 calc R . . 
C304 C 0.1457(7) 1.0199(6) 0.9659(7) 0.168(5) Uani 1 1 d . . . 
H30F H 0.1496 1.0592 0.9547 0.202 Uiso 1 1 calc R . . 
H30G H 0.1214 1.0088 0.9426 0.202 Uiso 1 1 calc R . . 
N802 N 0.6131(8) 1.0156(7) 0.9247(5) 0.186(5) Uani 1 1 d D . . 
C306 C 0.1716(5) 0.9087(4) 1.2320(4) 0.116(3) Uani 1 1 d . . . 
H30H H 0.1516 0.8868 1.2618 0.140 Uiso 1 1 calc R . . 
H30I H 0.1448 0.9118 1.2050 0.140 Uiso 1 1 calc R . . 
C307 C 0.1130(8) 0.9954(5) 1.2607(5) 0.185(6) Uani 1 1 d . . . 
H30J H 0.1166 1.0321 1.2662 0.278 Uiso 1 1 calc R . . 
H30K H 0.0972 0.9737 1.2918 0.278 Uiso 1 1 calc R . . 
H30L H 0.0825 0.9987 1.2366 0.278 Uiso 1 1 calc R . . 
C308 C 0.3629(6) 1.0235(4) 0.6958(3) 0.097(2) Uani 1 1 d . . . 
H308 H 0.3973 1.0425 0.6977 0.116 Uiso 1 1 calc R . . 
O309 O 0.1435(14) 0.5087(8) 0.9583(6) 0.420(16) Uani 1 1 d . . . 
C310 C 0.1282(8) 0.4834(5) 0.8099(6) 0.170(5) Uani 1 1 d . . . 
H310 H 0.0875 0.5020 0.7956 0.203 Uiso 1 1 calc R . . 
S1 S 0.6477(7) 0.9127(6) 1.1565(5) 0.437(7) Uani 1 1 d D . . 
C313 C -0.0477(4) 0.6251(4) 1.3312(4) 0.127(3) Uani 1 1 d . . . 
H31A H -0.0344 0.5870 1.3478 0.153 Uiso 1 1 calc R . . 
H31B H -0.0495 0.6249 1.2960 0.153 Uiso 1 1 calc R . . 
C314 C 0.0350(5) 0.5919(4) 1.1691(3) 0.109(3) Uani 1 1 d . . . 
H314 H -0.0103 0.5933 1.1786 0.131 Uiso 1 1 calc R . . 
C316 C 0.1655(10) 0.4376(7) 0.7835(6) 0.232(9) Uani 1 1 d . . . 
H31C H 0.1361 0.4127 0.7805 0.348 Uiso 1 1 calc R . . 
H31D H 0.2005 0.4172 0.8024 0.348 Uiso 1 1 calc R . . 
H31E H 0.1840 0.4534 0.7507 0.348 Uiso 1 1 calc R . . 
C317 C 0.6638(6) 0.7227(6) 0.8654(6) 0.174(6) Uani 1 1 d . . . 
H31F H 0.6571 0.7399 0.8949 0.261 Uiso 1 1 calc R . . 
H31G H 0.6306 0.7405 0.8439 0.261 Uiso 1 1 calc R . . 
H31H H 0.7069 0.7269 0.8478 0.261 Uiso 1 1 calc R . . 
C601 C 0.6269(6) 0.8220(5) 0.6670(5) 0.163(5) Uani 1 1 d . . . 
H60A H 0.6342 0.8184 0.7015 0.244 Uiso 1 1 calc R . . 
H60B H 0.5823 0.8397 0.6629 0.244 Uiso 1 1 calc R . . 
H60C H 0.6572 0.8444 0.6460 0.244 Uiso 1 1 calc R . . 
C319 C 0.1048(11) 1.1366(11) 0.8001(10) 0.35(2) Uani 1 1 d . . . 
H31X H 0.0807 1.1280 0.8327 0.530 Uiso 1 1 calc R . . 
H31Y H 0.1041 1.1764 0.7915 0.530 Uiso 1 1 calc R . . 
H31Z H 0.1498 1.1181 0.8005 0.530 Uiso 1 1 calc R . . 
C320 C -0.1442(7) 0.7391(9) 1.0784(8) 0.202(7) Uani 1 1 d . . . 
H320 H -0.1718 0.7152 1.0689 0.242 Uiso 1 1 calc R . . 
C888 C 0.1446(9) 1.0375(11) 1.0433(13) 0.39(2) Uani 1 1 d . . . 
H88A H 0.1242 1.0294 1.0772 0.582 Uiso 1 1 calc R . . 
H88B H 0.1407 1.0773 1.0328 0.582 Uiso 1 1 calc R . . 
H88C H 0.1906 1.0213 1.0414 0.582 Uiso 1 1 calc R . . 
C600 C 0.6667(12) 0.7261(11) 0.6951(7) 0.298(15) Uani 1 1 d . . . 
H60D H 0.6744 0.6896 0.6858 0.447 Uiso 1 1 calc R . . 
H60E H 0.6364 0.7261 0.7254 0.447 Uiso 1 1 calc R . . 
H60F H 0.7078 0.7356 0.7007 0.447 Uiso 1 1 calc R . . 
C323 C -0.0740(5) 0.7191(6) 1.0615(5) 0.154(4) Uani 1 1 d . . . 
H32A H -0.0614 0.6809 1.0781 0.185 Uiso 1 1 calc R . . 
H32B H -0.0685 0.7192 1.0256 0.185 Uiso 1 1 calc R . . 
C324 C -0.1181(8) 0.6416(6) 1.4146(8) 0.223(9) Uani 1 1 d . . . 
H32C H -0.0877 0.6624 1.4235 0.334 Uiso 1 1 calc R . . 
H32D H -0.1053 0.6023 1.4266 0.334 Uiso 1 1 calc R . . 
H32E H -0.1620 0.6537 1.4296 0.334 Uiso 1 1 calc R . . 
C509 C 0.2789(4) 0.4855(3) 0.6268(3) 0.093(2) Uani 1 1 d . . . 
H50A H 0.2822 0.4664 0.5988 0.139 Uiso 1 1 calc R . . 
H50B H 0.2367 0.4832 0.6465 0.139 Uiso 1 1 calc R . . 
H50C H 0.3137 0.4684 0.6471 0.139 Uiso 1 1 calc R . . 
C510 C 0.0861(4) 0.5271(3) 0.5839(3) 0.094(2) Uani 1 1 d . . . 
H51D H 0.0552 0.5020 0.5851 0.140 Uiso 1 1 calc R . . 
H51E H 0.1154 0.5121 0.6091 0.140 Uiso 1 1 calc R . . 
H51F H 0.1115 0.5314 0.5514 0.140 Uiso 1 1 calc R . . 
C505 C 0.5275(5) 0.4143(4) 1.4299(3) 0.104(3) Uani 1 1 d . . . 
H505 H 0.5705 0.4193 1.4167 0.125 Uiso 1 1 calc R . . 
C506 C 0.5047(4) 0.5161(3) 1.4320(2) 0.0722(17) Uani 1 1 d . . . 
N39 N 0.3074(5) 0.3499(3) 1.4938(3) 0.145(4) Uani 1 1 d . . . 
H39 H 0.2945 0.3450 1.4667 0.174 Uiso 1 1 calc R . . 
C504 C 0.5106(7) 0.3632(4) 1.4371(3) 0.125(4) Uani 1 1 d . . . 
H504 H 0.5411 0.3324 1.4294 0.150 Uiso 1 1 calc R . . 
C170 C 0.1634(6) 0.2340(4) 1.3989(7) 0.206(8) Uani 1 1 d . . . 
H17F H 0.1739 0.2364 1.3632 0.308 Uiso 1 1 calc R . . 
H17G H 0.1322 0.2085 1.4110 0.308 Uiso 1 1 calc R . . 
H17H H 0.2031 0.2207 1.4148 0.308 Uiso 1 1 calc R . . 
C507 C 0.2365(5) 0.2140(4) 1.5977(5) 0.156(5) Uani 1 1 d . . . 
H50W H 0.1954 0.2244 1.5834 0.234 Uiso 1 1 calc R . . 
H50X H 0.2418 0.2423 1.6160 0.234 Uiso 1 1 calc R . . 
H50Y H 0.2363 0.1788 1.6201 0.234 Uiso 1 1 calc R . . 
C502 C 0.5921(7) 0.9586(5) 0.7723(8) 0.204(8) Uani 1 1 d . . . 
H502 H 0.6106 0.9417 0.7424 0.245 Uiso 1 1 calc R . . 
N102 N 0.6374(12) 0.7690(17) 0.6534(8) 0.42(3) Uani 1 1 d . . . 
C516 C 0.2949(6) 0.2083(3) 1.5550(4) 0.125(3) Uani 1 1 d . . . 
C508 C 0.2851(10) 0.1697(5) 1.5185(6) 0.225(8) Uani 1 1 d . . . 
H50D H 0.2426 0.1820 1.5065 0.338 Uiso 1 1 calc R . . 
H50E H 0.2873 0.1318 1.5359 0.338 Uiso 1 1 calc R . . 
H50F H 0.3192 0.1716 1.4906 0.338 Uiso 1 1 calc R . . 
C501 C 0.6661(8) 0.7277(8) 1.2859(7) 0.213(8) Uani 1 1 d . . . 
H501 H 0.6823 0.7079 1.3175 0.256 Uiso 1 1 calc R . . 
C500 C 0.1134(8) 0.2919(6) 1.4647(9) 0.243(11) Uani 1 1 d . . . 
H50G H 0.0797 0.2687 1.4763 0.365 Uiso 1 1 calc R . . 
H50H H 0.0964 0.3295 1.4703 0.365 Uiso 1 1 calc R . . 
H50I H 0.1511 0.2774 1.4826 0.365 Uiso 1 1 calc R . . 
C503 C 0.5959(9) 1.0162(8) 0.7630(6) 0.239(9) Uani 1 1 d . . . 
H50J H 0.5810 1.0329 0.7310 0.359 Uiso 1 1 calc R . . 
H50K H 0.6409 1.0214 0.7626 0.359 Uiso 1 1 calc R . . 
H50L H 0.5684 1.0338 0.7889 0.359 Uiso 1 1 calc R . . 
C526 C -0.0962(5) 0.8141(6) 0.8083(5) 0.160(5) Uani 1 1 d . . . 
H52A H -0.0868 0.7783 0.8301 0.192 Uiso 1 1 calc R . . 
H52B H -0.0851 0.8081 0.7738 0.192 Uiso 1 1 calc R . . 
C523 C 0.3200(7) 0.3692(8) 0.8840(6) 0.218(9) Uani 1 1 d . . . 
H52C H 0.3324 0.3543 0.8533 0.327 Uiso 1 1 calc R A . 
H52D H 0.2758 0.3630 0.8974 0.327 Uiso 1 1 calc R . . 
H52E H 0.3501 0.3506 0.9078 0.327 Uiso 1 1 calc R . . 
C820 C -0.1758(9) 0.8372(7) 0.8768(10) 0.289(15) Uani 1 1 d . . . 
H82A H -0.2209 0.8508 0.8884 0.433 Uiso 1 1 calc R . . 
H82B H -0.1473 0.8610 0.8835 0.433 Uiso 1 1 calc R . . 
H82C H -0.1634 0.7997 0.8939 0.433 Uiso 1 1 calc R . . 
C524 C 0.6667(6) 0.6268(6) 0.8499(5) 0.145(4) Uani 1 1 d . . . 
H524 H 0.6604 0.5901 0.8632 0.174 Uiso 1 1 calc R . . 
C519 C 0.1120(8) 1.0140(8) 1.0107(6) 0.182(6) Uani 1 1 d . . . 
H519 H 0.1025 0.9759 1.0240 0.218 Uiso 1 1 calc R . . 
C522 C 0.6666(8) 0.7932(7) 1.2784(7) 0.239(10) Uani 1 1 d . . . 
H52W H 0.6441 0.8075 1.3078 0.358 Uiso 1 1 calc R . . 
H52X H 0.6446 0.8116 1.2497 0.358 Uiso 1 1 calc R . . 
H52L H 0.7116 0.8002 1.2731 0.358 Uiso 1 1 calc R . . 
C521 C 0.2021(12) 1.0030(8) 1.1898(8) 0.311(15) Uani 1 1 d . . . 
H52F H 0.2052 1.0403 1.1940 0.467 Uiso 1 1 calc R . . 
H52G H 0.1719 1.0048 1.1658 0.467 Uiso 1 1 calc R . . 
H52H H 0.2451 0.9847 1.1778 0.467 Uiso 1 1 calc R . . 
C520 C 0.0451(7) 1.0645(8) 1.0105(6) 0.220(8) Uani 1 1 d . . . 
H52I H 0.0175 1.0586 1.0419 0.329 Uiso 1 1 calc R . . 
H52J H 0.0205 1.0632 0.9836 0.329 Uiso 1 1 calc R . . 
H52K H 0.0591 1.1005 1.0058 0.329 Uiso 1 1 calc R . . 
C518 C 0.0037(8) 1.1467(8) 0.7651(6) 0.217(8) Uani 1 1 d . . . 
H51G H -0.0175 1.1349 0.7981 0.325 Uiso 1 1 calc R . . 
H51H H -0.0209 1.1394 0.7405 0.325 Uiso 1 1 calc R . . 
H51I H 0.0054 1.1861 0.7602 0.325 Uiso 1 1 calc R . . 
C534 C 0.6398(8) 0.6424(9) 0.9350(5) 0.224(9) Uani 1 1 d . . . 
H53A H 0.6362 0.6723 0.9537 0.337 Uiso 1 1 calc R . . 
H53B H 0.6730 0.6122 0.9470 0.337 Uiso 1 1 calc R . . 
H53C H 0.5979 0.6293 0.9392 0.337 Uiso 1 1 calc R . . 
C532 C -0.1687(7) 0.6252(6) 1.3500(7) 0.202(7) Uani 1 1 d . . . 
H53W H -0.1718 0.6288 1.3148 0.304 Uiso 1 1 calc R . . 
H53X H -0.2096 0.6424 1.3663 0.304 Uiso 1 1 calc R . . 
H53Y H -0.1603 0.5862 1.3644 0.304 Uiso 1 1 calc R . . 
C537 C 0.1288(11) 0.3505(10) 1.1194(8) 0.255(10) Uani 1 1 d . . . 
H53D H 0.0995 0.3237 1.1216 0.383 Uiso 1 1 calc R . . 
H53E H 0.1096 0.3774 1.1408 0.383 Uiso 1 1 calc R . . 
H53F H 0.1705 0.3315 1.1297 0.383 Uiso 1 1 calc R . . 
C530 C -0.1611(14) 0.7998(14) 1.0489(10) 0.41(2) Uani 1 1 d . . . 
H53G H -0.1537 0.7990 1.0135 0.615 Uiso 1 1 calc R . . 
H53H H -0.1332 0.8233 1.0570 0.615 Uiso 1 1 calc R . . 
H53I H -0.2067 0.8143 1.0581 0.615 Uiso 1 1 calc R . . 
O601 O 0.6378(10) 0.7126(8) 0.5951(7) 0.329(10) Uani 1 1 d . . . 
C536 C 0.1143(13) 0.4488(11) 0.8720(11) 0.324(15) Uani 1 1 d . . . 
H53J H 0.0851 0.4221 0.8736 0.485 Uiso 1 1 calc R . . 
H53K H 0.0946 0.4758 0.8932 0.485 Uiso 1 1 calc R . . 
H53L H 0.1557 0.4297 0.8830 0.485 Uiso 1 1 calc R . . 
C540 C 0.7248(10) 0.9111(9) 1.1446(12) 0.330(18) Uani 1 1 d . . . 
H54A H 0.7361 0.9458 1.1494 0.495 Uiso 1 1 calc R . . 
H54B H 0.7386 0.9058 1.1105 0.495 Uiso 1 1 calc R . . 
H54C H 0.7469 0.8806 1.1668 0.495 Uiso 1 1 calc R . . 
C531 C -0.1507(14) 0.7313(9) 1.1363(11) 0.40(2) Uani 1 1 d . . . 
H53M H -0.1960 0.7426 1.1491 0.606 Uiso 1 1 calc R . . 
H53N H -0.1232 0.7539 1.1462 0.606 Uiso 1 1 calc R . . 
H53O H -0.1371 0.6926 1.1497 0.606 Uiso 1 1 calc R . . 
C538 C 0.6322(7) 0.7630(6) 0.6095(16) 0.37(2) Uani 1 1 d . . . 
H538 H 0.6240 0.7950 0.5856 0.439 Uiso 1 1 calc R . . 
C533 C 0.7014(9) 0.7023(11) 1.2416(10) 0.289(13) Uani 1 1 d . . . 
H53P H 0.6985 0.6631 1.2473 0.434 Uiso 1 1 calc R . . 
H53Q H 0.7471 0.7072 1.2371 0.434 Uiso 1 1 calc R . . 
H53R H 0.6813 0.7206 1.2120 0.434 Uiso 1 1 calc R . . 
C544 C 0.6807(11) 1.0037(11) 0.9329(9) 0.286(13) Uani 1 1 d D . . 
H54D H 0.6901 0.9662 0.9509 0.428 Uiso 1 1 calc R . . 
H54E H 0.6897 1.0298 0.9521 0.428 Uiso 1 1 calc R . . 
H54F H 0.7080 1.0070 0.9012 0.428 Uiso 1 1 calc R . . 
C535 C 0.6274(12) 0.9260(9) 0.8196(12) 0.326(17) Uani 1 1 d . . . 
H53S H 0.6275 0.8865 0.8223 0.488 Uiso 1 1 calc R . . 
H53T H 0.6038 0.9386 0.8494 0.488 Uiso 1 1 calc R . . 
H53U H 0.6721 0.9333 0.8156 0.488 Uiso 1 1 calc R . . 
C675 C 0.0602(18) 0.460(3) 1.0018(17) 0.68(5) Uani 1 1 d . . . 
O691 O 0.5967(16) 0.9302(11) 1.1760(12) 1.76(6) Uani 1 1 d D . . 
C542 C 0.3410(9) 0.4546(11) 0.8200(7) 0.255(11) Uani 1 1 d . . . 
H54W H 0.3496 0.4254 0.8000 0.383 Uiso 1 1 calc R A . 
H54X H 0.3799 0.4718 0.8171 0.383 Uiso 1 1 calc R . . 
H54Y H 0.3051 0.4823 0.8084 0.383 Uiso 1 1 calc R . . 
C547 C -0.1687(7) 0.8374(10) 0.8174(10) 0.265(11) Uani 1 1 d . . . 
H547 H -0.1746 0.8766 0.8007 0.318 Uiso 1 1 calc R . . 
C541 C 0.6627(12) 0.8059(12) 0.9885(15) 0.60(5) Uani 1 1 d D . . 
H54Z H 0.6521 0.7697 0.9874 0.906 Uiso 1 1 calc R . . 
H54P H 0.7098 0.8035 0.9868 0.906 Uiso 1 1 calc R . . 
H54N H 0.6470 0.8323 0.9604 0.906 Uiso 1 1 calc R . . 
S2 S 0.9011(14) 0.6386(9) 0.7563(5) 0.73(2) Uani 1 1 d . . . 
C900 C 0.8487(10) 0.7141(15) 0.7172(9) 0.329(17) Uani 1 1 d . . . 
H90A H 0.8058 0.7077 0.7124 0.494 Uiso 1 1 calc R . . 
H90B H 0.8732 0.7248 0.6852 0.494 Uiso 1 1 calc R . . 
H90C H 0.8436 0.7436 0.7367 0.494 Uiso 1 1 calc R . . 
C821 C 0.9635(10) 0.6679(6) 0.7557(5) 0.227(9) Uani 1 1 d . . . 
H82D H 0.9969 0.6417 0.7724 0.341 Uiso 1 1 calc R . . 
H82E H 0.9506 0.6996 0.7726 0.341 Uiso 1 1 calc R . . 
H82F H 0.9810 0.6802 0.7216 0.341 Uiso 1 1 calc R . . 
O690 O 0.893(2) 0.5872(12) 0.7729(7) 0.67(4) Uani 1 1 d . . . 
C822 C 0.5785(19) 1.0670(8) 0.8996(12) 0.47(3) Uani 1 1 d D . . 
H82G H 0.5334 1.0630 0.8987 0.711 Uiso 1 1 calc R . . 
H82H H 0.5996 1.0755 0.8659 0.711 Uiso 1 1 calc R . . 
H82I H 0.5795 1.0970 0.9173 0.711 Uiso 1 1 calc R . . 
C771 C -0.2040(12) 0.7994(13) 0.783(3) 0.84(8) Uani 1 1 d . . . 
H77A H -0.1897 0.8095 0.7477 1.253 Uiso 1 1 calc R . . 
H77B H -0.2514 0.8079 0.7886 1.253 Uiso 1 1 calc R . . 
H77C H -0.1903 0.7600 0.7933 1.253 Uiso 1 1 calc R . . 
C770 C 0.628(2) 0.8555(13) 1.1471(10) 0.56(4) Uani 1 1 d D . . 
H77D H 0.5810 0.8579 1.1518 0.843 Uiso 1 1 calc R . . 
H77E H 0.6474 0.8247 1.1705 0.843 Uiso 1 1 calc R . . 
H77F H 0.6449 0.8498 1.1135 0.843 Uiso 1 1 calc R . . 
C980 C 0.596(5) 0.9651(10) 0.926(6) 1.4(3) Uani 1 1 d D . . 
C777 C 0.6435(11) 0.8844(9) 1.0178(11) 0.316(15) Uani 1 1 d D . . 
H77G H 0.6249 0.9075 1.0426 0.474 Uiso 1 1 calc R . . 
H77H H 0.6237 0.8990 0.9874 0.474 Uiso 1 1 calc R . . 
H77I H 0.6904 0.8842 1.0113 0.474 Uiso 1 1 calc R . . 
O80 O 0.5433(17) 0.978(2) 0.910(3) 1.03(10) Uani 1 1 d D . . 
C668 C 0.0079(18) 0.4426(12) 0.9733(11) 0.37(2) Uani 1 1 d . . . 
C667 C 0.023(3) 0.4990(14) 1.0343(17) 0.55(4) 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 
O2 C057 1.332(7) . ? 
O2 C175 1.430(7) . ? 
O36 C015 1.362(7) . ? 
O36 C125 1.439(7) . ? 
N36 C029 1.327(7) . ? 
N36 C034 1.378(7) . ? 
O5 C084 1.382(7) . ? 
O5 C100 1.447(7) . ? 
N5 C077 1.326(8) . ? 
N5 C056 1.378(9) . ? 
N3 C058 1.331(7) . ? 
N3 C020 1.353(8) . ? 
N1 C009 1.330(7) . ? 
N1 C026 1.378(7) . ? 
O3 C027 1.367(7) . ? 
O3 C236 1.459(7) . ? 
C009 C078 1.400(8) . ? 
C009 C057 1.501(8) . ? 
N12 C068 1.336(8) . ? 
N12 C095 1.348(8) . ? 
N32 C023 1.320(8) . ? 
N32 C136 1.348(9) . ? 
O1 C057 1.208(7) . ? 
N2 C107 1.380(7) . ? 
N2 C087 1.372(7) . ? 
N30 C082 1.320(7) . ? 
N30 C083 1.346(8) . ? 
C015 C072 1.408(8) . ? 
C015 C069 1.409(8) . ? 
C016 C207 1.404(9) . ? 
C016 C084 1.418(8) . ? 
C016 C020 1.431(9) . ? 
N7 C139 1.314(9) . ? 
N7 C140 1.392(9) . ? 
N10 C127 1.323(8) . ? 
N10 C105 1.388(8) . ? 
O31 C076 1.211(7) . ? 
C020 C053 1.437(8) . ? 
N31 C076 1.375(8) . ? 
N31 C066 1.385(8) . ? 
O4 C107 1.209(6) . ? 
C023 C191 1.424(9) . ? 
C023 C076 1.509(10) . ? 
C024 C071 1.408(10) . ? 
C024 C128 1.423(10) . ? 
C024 C056 1.429(8) . ? 
O35 C091 1.230(7) . ? 
C026 C041 1.424(8) . ? 
C026 C087 1.439(8) . ? 
C027 C078 1.366(8) . ? 
C027 C041 1.421(8) . ? 
N14 C074 1.321(9) . ? 
N14 C124 1.367(9) . ? 
C029 C069 1.401(8) . ? 
C029 C091 1.503(8) . ? 
N19 C165 1.328(10) . ? 
N19 C241 1.446(10) . ? 
O22 C182 1.239(9) . ? 
O29 C160 1.263(8) . ? 
C033 N34 1.377(8) . ? 
C033 C067 1.411(8) . ? 
C033 C093 1.444(8) . ? 
C034 C072 1.410(8) . ? 
C034 C115 1.422(8) . ? 
N22 C088 1.326(9) . ? 
N22 C176 1.346(10) . ? 
N24 C193 1.305(9) . ? 
N24 C126 1.356(10) . ? 
O37 C218 1.206(9) . ? 
N8 C162 1.354(9) . ? 
N8 C122 1.390(9) . ? 
N29 C160 1.347(9) . ? 
N29 C226 1.427(9) . ? 
N18 C178 1.342(9) . ? 
N18 C109 1.339(9) . ? 
C041 C102 1.395(8) . ? 
N20 C173 1.312(9) . ? 
N20 C166 1.368(10) . ? 
O10 C162 1.238(8) . ? 
N37 C243 1.351(9) . ? 
N37 C156 1.375(9) . ? 
O13 C110 1.223(8) . ? 
N35 C091 1.348(7) . ? 
N35 C067 1.417(7) . ? 
O7 C071 1.360(7) . ? 
O7 C172 1.437(8) . ? 
O6 C092 1.228(7) . ? 
C049 C138 1.396(11) . ? 
C049 C095 1.416(9) . ? 
C049 C271 1.427(11) . ? 
N4 C092 1.388(8) . ? 
N4 C053 1.405(8) . ? 
N11 C110 1.373(9) . ? 
N11 C085 1.387(9) . ? 
N900 C141 1.341(8) . ? 
N900 C106 1.358(8) . ? 
C053 C189 1.355(9) . ? 
N9 C119 1.341(9) . ? 
N9 C208 1.456(8) . ? 
N13 C135 1.409(8) . ? 
N13 C117 1.415(8) . ? 
C056 C061 1.443(9) . ? 
C058 C059 1.431(8) . ? 
C058 C107 1.487(9) . ? 
C059 C084 1.353(8) . ? 
N28 C111 1.341(10) . ? 
N28 C167 1.358(9) . ? 
C061 C154 1.359(10) . ? 
C061 N6 1.384(8) . ? 
C062 O33 1.237(8) . ? 
C062 N33 1.360(8) . ? 
C062 C159 1.525(10) . ? 
N40 C506 1.352(8) . ? 
N40 C115 1.410(7) . ? 
N17 C184 1.358(10) . ? 
N17 C179 1.411(9) . ? 
C065 C083 1.434(9) . ? 
C065 C108 1.433(10) . ? 
C065 C118 1.438(9) . ? 
C066 C214 1.382(9) . ? 
C066 C083 1.424(8) . ? 
C067 C185 1.388(9) . ? 
C068 C198 1.420(10) . ? 
C068 C110 1.481(10) . ? 
C070 C071 1.372(10) . ? 
C070 C077 1.404(8) . ? 
C072 C104 1.410(8) . ? 
N16 C180 1.305(9) . ? 
N16 C114 1.397(8) . ? 
C074 C169 1.404(9) . ? 
C074 C135 1.509(10) . ? 
N27 C288 1.331(11) . ? 
N27 C186 1.389(9) . ? 
C077 C092 1.480(9) . ? 
N21 C182 1.379(10) . ? 
N21 C211 1.380(10) . ? 
O19 C184 1.248(9) . ? 
O25 C155 1.365(8) . ? 
O25 C262 1.495(11) . ? 
C082 C197 1.431(10) . ? 
C082 C160 1.462(10) . ? 
C085 C171 1.412(10) . ? 
C085 C105 1.406(10) . ? 
N34 C159 1.285(8) . ? 
C087 C116 1.379(8) . ? 
C088 C204 1.417(11) . ? 
C088 C182 1.485(12) . ? 
O34 C113 1.364(8) . ? 
O34 C254 1.449(9) . ? 
N23 C130 1.362(9) . ? 
N23 C202 1.389(10) . ? 
C093 C113 1.398(10) . ? 
C093 C158 1.426(10) . ? 
O8 C099 1.250(9) . ? 
C095 C117 1.419(9) . ? 
O11 C119 1.225(8) . ? 
O14 C138 1.358(9) . ? 
O14 C250 1.460(11) . ? 
C098 C217 1.393(12) . ? 
C098 C124 1.428(10) . ? 
C098 C255 1.443(12) . ? 
C099 N6 1.358(8) . ? 
C099 C139 1.509(10) . ? 
C100 C183 1.522(9) . ? 
O30 C118 1.355(9) . ? 
O30 C313 1.460(10) . ? 
C102 C174 1.383(9) . ? 
C104 C247 1.362(9) . ? 
C105 C192 1.396(10) . ? 
C106 C227 1.371(10) . ? 
C106 C162 1.495(10) . ? 
C108 C164 1.346(10) . ? 
C109 C281 1.379(11) . ? 
C109 C184 1.533(11) . ? 
C111 C278 1.384(11) . ? 
C111 C288 1.522(11) . ? 
C112 C125 1.473(9) . ? 
C112 C220 1.513(10) . ? 
C112 C230 1.607(8) . ? 
C113 C196 1.392(11) . ? 
C114 C179 1.391(10) . ? 
C114 C163 1.400(10) . ? 
C115 C152 1.420(9) . ? 
C116 C174 1.384(9) . ? 
C117 C213 1.351(10) . ? 
C118 C197 1.362(10) . ? 
C119 C127 1.512(10) . ? 
O28 C288 1.231(10) . ? 
O27 C216 1.373(9) . ? 
O27 C306 1.407(11) . ? 
C122 C148 1.391(10) . ? 
C122 C140 1.436(11) . ? 
C123 C251 1.392(12) . ? 
C123 C155 1.409(11) . ? 
C123 C126 1.433(10) . ? 
C124 C177 1.424(10) . ? 
C126 C235 1.399(11) . ? 
C127 C161 1.409(11) . ? 
C128 C221 1.344(10) . ? 
N103 C273 1.354(11) . ? 
N103 C509 1.429(9) . ? 
N103 C268 1.446(10) . ? 
C130 O24 1.232(9) . ? 
C130 C193 1.505(11) . ? 
O131 C506 1.222(8) . ? 
N15 C188 1.349(9) . ? 
N15 C177 1.395(8) . ? 
N25 C237 1.327(10) . ? 
N25 C235 1.396(9) . ? 
C135 O15 1.187(8) . ? 
C136 C149 1.441(10) . ? 
C136 C228 1.466(11) . ? 
O23 C234 1.394(11) . ? 
O23 C283 1.476(13) . ? 
C138 C198 1.339(11) . ? 
C139 C168 1.384(9) . ? 
C140 C153 1.429(10) . ? 
C141 C280 1.394(10) . ? 
C141 C208 1.527(10) . ? 
N33 C149 1.411(9) . ? 
C145 C207 1.376(9) . ? 
C145 C189 1.422(9) . ? 
C146 N26 1.388(11) . ? 
C146 C186 1.407(12) . ? 
C146 C215 1.417(11) . ? 
O32 C151 1.366(9) . ? 
O32 C264 1.429(12) . ? 
C148 C308 1.368(11) . ? 
C149 C238 1.380(10) . ? 
C150 C158 1.341(9) . ? 
C150 C185 1.421(8) . ? 
C151 C191 1.355(11) . ? 
C151 C228 1.420(11) . ? 
C152 C247 1.377(9) . ? 
C153 C210 1.376(12) . ? 
C153 C223 1.478(12) . ? 
C154 C221 1.405(9) . ? 
C155 C225 1.378(11) . ? 
C156 C284 1.414(13) . ? 
C156 C297 1.518(14) . ? 
C157 C199 1.535(10) . ? 
C159 C196 1.420(9) . ? 
C161 C240 1.403(12) . ? 
C163 C194 1.419(12) . ? 
C163 C276 1.450(11) . ? 
C164 C214 1.385(10) . ? 
C165 O20 1.244(8) . ? 
C165 C173 1.481(12) . ? 
C166 C205 1.380(12) . ? 
C166 C211 1.437(11) . ? 
C167 C267 1.408(11) . ? 
C167 C226 1.508(11) . ? 
C168 C210 1.380(11) . ? 
C169 C217 1.384(11) . ? 
O16 C217 1.360(9) . ? 
O16 C301 1.448(11) . ? 
C171 C212 1.370(11) . ? 
C172 C224 1.533(9) . ? 
C173 C269 1.396(12) . ? 
C176 C202 1.438(10) . ? 
C176 C206 1.441(11) . ? 
C177 C260 1.384(10) . ? 
C178 C287 1.414(12) . ? 
C178 C241 1.483(12) . ? 
C179 C222 1.388(10) . ? 
C180 C187 1.409(10) . ? 
C180 C188 1.502(10) . ? 
O17 C188 1.239(8) . ? 
C183 C263 1.514(10) . ? 
C183 C265 1.542(10) . ? 
C186 C245 1.378(11) . ? 
C187 C194 1.390(11) . ? 
O26 C237 1.248(9) . ? 
C192 C219 1.417(11) . ? 
C192 C240 1.419(12) . ? 
C193 C225 1.404(10) . ? 
C194 O18 1.303(9) . ? 
O9 C210 1.311(9) . ? 
O9 C290 1.315(15) . ? 
C199 C236 1.501(9) . ? 
C199 C272 1.528(9) . ? 
C200 N26 1.327(10) . ? 
C200 C239 1.401(11) . ? 
C200 C237 1.478(12) . ? 
C202 C232 1.355(11) . ? 
C204 C234 1.353(13) . ? 
C205 C249 1.390(14) . ? 
C205 C293 1.449(13) . ? 
C206 C286 1.371(12) . ? 
C206 C234 1.417(13) . ? 
C209 C252 1.395(14) . ? 
C209 C211 1.411(11) . ? 
C212 C219 1.385(12) . ? 
C213 C275 1.425(11) . ? 
C215 C216 1.413(12) . ? 
C215 C259 1.434(13) . ? 
C216 C239 1.382(12) . ? 
C218 O542 1.315(9) . ? 
C218 N39 1.334(10) . ? 
C222 C261 1.373(11) . ? 
C223 C308 1.328(12) . ? 
C224 C510 1.519(10) . ? 
C224 C270 1.553(11) . ? 
C227 C253 1.383(11) . ? 
C228 C248 1.371(11) . ? 
O18 C304 1.400(14) . ? 
O12 C240 1.368(10) . ? 
O12 C526 1.462(14) . ? 
C232 C274 1.461(13) . ? 
O600 C273 1.206(11) . ? 
C235 C277 1.424(12) . ? 
C238 C266 1.388(12) . ? 
O603 C524 1.303(14) . ? 
C243 C505 1.383(10) . ? 
C243 C506 1.507(10) . ? 
O21 C293 1.386(11) . ? 
O21 C323 1.476(13) . ? 
C245 C285 1.391(12) . ? 
C246 C262 1.471(12) . ? 
C246 C303 1.485(17) . ? 
C246 C537 1.48(2) . ? 
C248 C266 1.412(13) . ? 
C249 C252 1.350(14) . ? 
C250 C502 1.553(16) . ? 
C251 C314 1.378(13) . ? 
C253 C280 1.363(11) . ? 
C254 C294 1.497(15) . ? 
C255 C292 1.371(13) . ? 
O602 C299 1.20(2) . ? 
O542 C516 1.484(10) . ? 
C258 C267 1.376(12) . ? 
C258 C278 1.393(12) . ? 
C259 C285 1.319(12) . ? 
C260 C292 1.407(12) . ? 
C261 C276 1.341(12) . ? 
C264 C501 1.587(17) . ? 
C269 C293 1.354(13) . ? 
C271 C275 1.343(11) . ? 
C274 C286 1.301(13) . ? 
C277 C314 1.403(12) . ? 
N101 C523 1.483(19) . ? 
N101 C542 1.50(2) . ? 
N101 C299 1.510(19) . ? 
C281 C282 1.386(14) . ? 
C282 C287 1.353(15) . ? 
C283 C302 1.51(2) . ? 
C284 C504 1.399(16) . ? 
C290 C300 1.394(16) . ? 
C291 C307 1.421(16) . ? 
C291 C306 1.569(14) . ? 
C291 C521 1.594(19) . ? 
C294 C500 1.45(2) . ? 
C294 C170 1.535(16) . ? 
N100 C524 1.306(14) . ? 
N100 C317 1.451(16) . ? 
N100 C534 1.515(18) . ? 
C517 C516 1.459(15) . ? 
C297 N39 1.443(9) . ? 
C298 C532 1.403(15) . ? 
C298 C324 1.55(2) . ? 
C298 C313 1.580(16) . ? 
C300 C518 1.468(17) . ? 
C300 C319 1.60(2) . ? 
C301 C310 1.510(13) . ? 
C302 C777 1.516(17) . ? 
C302 C541 1.513(19) . ? 
C304 C519 1.31(2) . ? 
N802 C980 1.345(19) . ? 
N802 C544 1.416(16) . ? 
N802 C822 1.440(18) . ? 
C310 C316 1.49(2) . ? 
C310 C536 1.75(3) . ? 
S1 O691 1.158(16) . ? 
S1 C540 1.57(2) . ? 
S1 C770 1.603(17) . ? 
C601 N102 1.39(3) . ? 
C320 C323 1.482(18) . ? 
C320 C531 1.55(3) . ? 
C320 C530 1.56(3) . ? 
C888 C519 1.45(2) . ? 
C600 N102 1.51(4) . ? 
C505 C504 1.335(14) . ? 
C507 C516 1.556(15) . ? 
C502 C503 1.41(2) . ? 
C502 C535 1.59(2) . ? 
N102 C538 1.26(5) . ? 
C516 C508 1.556(15) . ? 
C501 C533 1.50(3) . ? 
C501 C522 1.59(2) . ? 
C526 C547 1.51(2) . ? 
C820 C547 1.61(3) . ? 
C519 C520 1.69(2) . ? 
O601 C538 1.35(3) . ? 
C675 C667 1.47(5) . ? 
C675 C668 1.58(4) . ? 
C547 C771 1.76(6) . ? 
S2 O690 1.29(2) . ? 
S2 C821 1.58(2) . ? 
S2 C900 2.15(4) . ? 
C980 O80 1.21(2) . ? 
C668 C667 1.45(4) 2_567 ? 
C667 C668 1.45(4) 2_567 ? 
 
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 
C057 O2 C175 116.0(5) . . ? 
C015 O36 C125 119.4(4) . . ? 
C029 N36 C034 116.8(4) . . ? 
C084 O5 C100 116.4(5) . . ? 
C077 N5 C056 117.5(5) . . ? 
C058 N3 C020 117.6(5) . . ? 
C009 N1 C026 115.7(5) . . ? 
C027 O3 C236 117.8(4) . . ? 
N1 C009 C078 125.0(5) . . ? 
N1 C009 C057 114.5(5) . . ? 
C078 C009 C057 120.5(5) . . ? 
C068 N12 C095 118.1(6) . . ? 
C023 N32 C136 116.9(6) . . ? 
C107 N2 C087 127.3(5) . . ? 
C082 N30 C083 117.8(6) . . ? 
O36 C015 C072 116.2(5) . . ? 
O36 C015 C069 124.3(6) . . ? 
C072 C015 C069 119.5(5) . . ? 
C207 C016 C084 124.6(6) . . ? 
C207 C016 C020 120.8(5) . . ? 
C084 C016 C020 114.5(6) . . ? 
C139 N7 C140 116.6(6) . . ? 
C127 N10 C105 116.0(6) . . ? 
N3 C020 C016 124.9(5) . . ? 
N3 C020 C053 118.0(5) . . ? 
C016 C020 C053 117.0(6) . . ? 
C076 N31 C066 130.4(5) . . ? 
N32 C023 C191 125.1(7) . . ? 
N32 C023 C076 117.5(5) . . ? 
C191 C023 C076 117.4(6) . . ? 
C071 C024 C128 124.9(5) . . ? 
C071 C024 C056 116.1(6) . . ? 
C128 C024 C056 119.0(6) . . ? 
N1 C026 C041 123.8(5) . . ? 
N1 C026 C087 116.4(5) . . ? 
C041 C026 C087 119.8(5) . . ? 
C078 C027 O3 125.0(5) . . ? 
C078 C027 C041 119.1(5) . . ? 
O3 C027 C041 115.9(5) . . ? 
C074 N14 C124 118.0(5) . . ? 
N36 C029 C069 125.0(5) . . ? 
N36 C029 C091 117.2(5) . . ? 
C069 C029 C091 117.8(6) . . ? 
C165 N19 C241 124.6(6) . . ? 
N34 C033 C067 119.8(5) . . ? 
N34 C033 C093 121.8(5) . . ? 
C067 C033 C093 118.4(6) . . ? 
N36 C034 C072 123.4(5) . . ? 
N36 C034 C115 117.4(5) . . ? 
C072 C034 C115 119.2(5) . . ? 
C088 N22 C176 119.4(7) . . ? 
C193 N24 C126 117.0(6) . . ? 
C162 N8 C122 127.2(6) . . ? 
C160 N29 C226 126.4(6) . . ? 
C178 N18 C109 118.5(7) . . ? 
C102 C041 C027 123.5(6) . . ? 
C102 C041 C026 119.6(5) . . ? 
C027 C041 C026 116.9(5) . . ? 
C173 N20 C166 117.7(7) . . ? 
C243 N37 C156 116.7(7) . . ? 
C091 N35 C067 128.5(5) . . ? 
C071 O7 C172 117.1(5) . . ? 
C138 C049 C095 117.2(7) . . ? 
C138 C049 C271 123.6(7) . . ? 
C095 C049 C271 119.2(7) . . ? 
C092 N4 C053 129.8(6) . . ? 
C110 N11 C085 131.6(6) . . ? 
C141 N900 C106 117.6(6) . . ? 
C189 C053 N4 126.0(5) . . ? 
C189 C053 C020 120.8(6) . . ? 
N4 C053 C020 113.2(6) . . ? 
C119 N9 C208 124.7(5) . . ? 
C135 N13 C117 128.1(6) . . ? 
N5 C056 C024 123.2(6) . . ? 
N5 C056 C061 118.0(5) . . ? 
C024 C056 C061 118.8(6) . . ? 
O1 C057 O2 123.6(5) . . ? 
O1 C057 C009 125.2(5) . . ? 
O2 C057 C009 111.1(5) . . ? 
N3 C058 C059 122.3(6) . . ? 
N3 C058 C107 119.3(5) . . ? 
C059 C058 C107 118.3(5) . . ? 
C084 C059 C058 119.1(5) . . ? 
C111 N28 C167 117.4(7) . . ? 
C154 C061 N6 126.0(6) . . ? 
C154 C061 C056 118.9(5) . . ? 
N6 C061 C056 115.1(6) . . ? 
O33 C062 N33 125.5(7) . . ? 
O33 C062 C159 122.7(6) . . ? 
N33 C062 C159 111.9(6) . . ? 
C506 N40 C115 127.4(6) . . ? 
C184 N17 C179 128.2(6) . . ? 
C083 C065 C108 120.7(6) . . ? 
C083 C065 C118 115.9(6) . . ? 
C108 C065 C118 123.4(7) . . ? 
N31 C066 C214 125.7(6) . . ? 
N31 C066 C083 115.2(5) . . ? 
C214 C066 C083 119.1(6) . . ? 
C185 C067 C033 121.5(5) . . ? 
C185 C067 N35 124.6(5) . . ? 
C033 C067 N35 113.9(5) . . ? 
N12 C068 C198 120.9(7) . . ? 
N12 C068 C110 118.0(6) . . ? 
C198 C068 C110 121.1(6) . . ? 
C029 C069 C015 117.7(6) . . ? 
C071 C070 C077 119.3(6) . . ? 
O7 C071 C070 125.3(6) . . ? 
O7 C071 C024 114.3(6) . . ? 
C070 C071 C024 120.4(5) . . ? 
C015 C072 C034 117.5(5) . . ? 
C015 C072 C104 122.9(5) . . ? 
C034 C072 C104 119.6(6) . . ? 
C180 N16 C114 117.4(6) . . ? 
N14 C074 C169 123.4(6) . . ? 
N14 C074 C135 118.9(5) . . ? 
C169 C074 C135 117.7(7) . . ? 
C288 N27 C186 128.6(7) . . ? 
O31 C076 N31 124.9(7) . . ? 
O31 C076 C023 122.6(6) . . ? 
N31 C076 C023 112.5(5) . . ? 
N5 C077 C070 123.3(6) . . ? 
N5 C077 C092 117.0(5) . . ? 
C070 C077 C092 119.7(6) . . ? 
C027 C078 C009 119.5(5) . . ? 
C182 N21 C211 130.8(7) . . ? 
C155 O25 C262 116.0(7) . . ? 
N30 C082 C197 123.5(6) . . ? 
N30 C082 C160 116.7(6) . . ? 
C197 C082 C160 119.8(5) . . ? 
N30 C083 C066 118.0(6) . . ? 
N30 C083 C065 124.1(5) . . ? 
C066 C083 C065 117.9(6) . . ? 
C059 C084 O5 124.5(5) . . ? 
C059 C084 C016 121.5(5) . . ? 
O5 C084 C016 114.0(6) . . ? 
N11 C085 C171 125.0(7) . . ? 
N11 C085 C105 116.4(6) . . ? 
C171 C085 C105 118.7(7) . . ? 
C159 N34 C033 119.0(5) . . ? 
N2 C087 C116 127.0(5) . . ? 
N2 C087 C026 115.1(5) . . ? 
C116 C087 C026 117.9(6) . . ? 
N22 C088 C204 122.3(9) . . ? 
N22 C088 C182 119.1(7) . . ? 
C204 C088 C182 118.6(8) . . ? 
C113 O34 C254 117.5(7) . . ? 
C130 N23 C202 128.0(7) . . ? 
O35 C091 N35 124.0(5) . . ? 
O35 C091 C029 122.9(5) . . ? 
N35 C091 C029 113.0(6) . . ? 
O6 C092 N4 123.1(6) . . ? 
O6 C092 C077 123.8(5) . . ? 
N4 C092 C077 113.1(6) . . ? 
C113 C093 C158 126.2(6) . . ? 
C113 C093 C033 115.6(6) . . ? 
C158 C093 C033 118.2(5) . . ? 
N12 C095 C049 123.3(6) . . ? 
N12 C095 C117 118.7(6) . . ? 
C049 C095 C117 118.1(7) . . ? 
C138 O14 C250 119.1(8) . . ? 
C217 C098 C124 117.2(7) . . ? 
C217 C098 C255 124.1(7) . . ? 
C124 C098 C255 118.7(8) . . ? 
O8 C099 N6 123.1(6) . . ? 
O8 C099 C139 120.2(6) . . ? 
N6 C099 C139 116.7(7) . . ? 
O5 C100 C183 107.4(5) . . ? 
C118 O30 C313 117.3(7) . . ? 
C174 C102 C041 119.5(6) . . ? 
C247 C104 C072 120.3(6) . . ? 
N10 C105 C192 124.7(6) . . ? 
N10 C105 C085 115.9(6) . . ? 
C192 C105 C085 119.3(7) . . ? 
N900 C106 C227 123.2(7) . . ? 
N900 C106 C162 117.6(7) . . ? 
C227 C106 C162 119.2(7) . . ? 
O4 C107 N2 123.7(6) . . ? 
O4 C107 C058 121.9(5) . . ? 
N2 C107 C058 114.3(5) . . ? 
C164 C108 C065 118.2(7) . . ? 
N18 C109 C281 124.9(8) . . ? 
N18 C109 C184 116.0(7) . . ? 
C281 C109 C184 119.1(8) . . ? 
O13 C110 N11 123.5(7) . . ? 
O13 C110 C068 122.5(6) . . ? 
N11 C110 C068 114.0(6) . . ? 
N28 C111 C278 125.4(7) . . ? 
N28 C111 C288 116.9(8) . . ? 
C278 C111 C288 117.6(8) . . ? 
C125 C112 C220 111.1(6) . . ? 
C125 C112 C230 112.8(5) . . ? 
C220 C112 C230 110.6(5) . . ? 
O34 C113 C196 123.9(6) . . ? 
O34 C113 C093 113.8(7) . . ? 
C196 C113 C093 122.3(6) . . ? 
C179 C114 N16 118.3(6) . . ? 
C179 C114 C163 120.8(7) . . ? 
N16 C114 C163 121.0(7) . . ? 
N40 C115 C034 116.7(5) . . ? 
N40 C115 C152 124.0(6) . . ? 
C034 C115 C152 119.3(5) . . ? 
C087 C116 C174 121.5(6) . . ? 
C213 C117 N13 124.5(6) . . ? 
C213 C117 C095 121.0(6) . . ? 
N13 C117 C095 114.4(6) . . ? 
O30 C118 C197 126.4(6) . . ? 
O30 C118 C065 114.1(7) . . ? 
C197 C118 C065 119.5(7) . . ? 
O11 C119 N9 123.3(7) . . ? 
O11 C119 C127 122.3(7) . . ? 
N9 C119 C127 114.4(6) . . ? 
C216 O27 C306 118.5(8) . . ? 
C148 C122 N8 124.7(8) . . ? 
C148 C122 C140 118.4(7) . . ? 
N8 C122 C140 116.9(6) . . ? 
C251 C123 C155 124.1(7) . . ? 
C251 C123 C126 120.3(8) . . ? 
C155 C123 C126 115.6(7) . . ? 
N14 C124 C177 118.4(5) . . ? 
N14 C124 C098 122.6(7) . . ? 
C177 C124 C098 118.9(6) . . ? 
O36 C125 C112 112.0(5) . . ? 
N24 C126 C235 117.3(6) . . ? 
N24 C126 C123 123.9(7) . . ? 
C235 C126 C123 118.8(8) . . ? 
N10 C127 C161 125.6(7) . . ? 
N10 C127 C119 116.8(6) . . ? 
C161 C127 C119 117.6(6) . . ? 
C221 C128 C024 120.2(6) . . ? 
C273 N103 C509 119.7(7) . . ? 
C273 N103 C268 121.7(8) . . ? 
C509 N103 C268 118.5(7) . . ? 
O24 C130 N23 124.9(8) . . ? 
O24 C130 C193 121.0(6) . . ? 
N23 C130 C193 114.0(7) . . ? 
C099 N6 C061 127.6(6) . . ? 
C188 N15 C177 129.3(6) . . ? 
C237 N25 C235 132.8(8) . . ? 
O15 C135 N13 125.2(7) . . ? 
O15 C135 C074 123.8(6) . . ? 
N13 C135 C074 110.9(6) . . ? 
N32 C136 C149 118.4(6) . . ? 
N32 C136 C228 123.7(7) . . ? 
C149 C136 C228 118.0(7) . . ? 
C234 O23 C283 115.5(9) . . ? 
C198 C138 O14 124.9(8) . . ? 
C198 C138 C049 119.3(6) . . ? 
O14 C138 C049 115.8(8) . . ? 
N7 C139 C168 125.8(6) . . ? 
N7 C139 C099 118.4(6) . . ? 
C168 C139 C099 115.7(7) . . ? 
N7 C140 C122 119.1(6) . . ? 
N7 C140 C153 120.1(8) . . ? 
C122 C140 C153 120.8(7) . . ? 
N900 C141 C280 121.6(7) . . ? 
N900 C141 C208 116.3(6) . . ? 
C280 C141 C208 122.1(6) . . ? 
C062 N33 C149 130.5(6) . . ? 
C207 C145 C189 119.9(6) . . ? 
N26 C146 C186 119.0(7) . . ? 
N26 C146 C215 121.8(9) . . ? 
C186 C146 C215 119.2(9) . . ? 
C151 O32 C264 117.5(8) . . ? 
C308 C148 C122 121.2(9) . . ? 
C238 C149 N33 126.7(7) . . ? 
C238 C149 C136 121.2(7) . . ? 
N33 C149 C136 112.1(6) . . ? 
C158 C150 C185 121.6(6) . . ? 
C191 C151 O32 126.7(8) . . ? 
C191 C151 C228 121.4(7) . . ? 
O32 C151 C228 111.8(8) . . ? 
C247 C152 C115 119.6(6) . . ? 
C210 C153 C140 120.1(7) . . ? 
C210 C153 C223 124.1(8) . . ? 
C140 C153 C223 115.8(9) . . ? 
C061 C154 C221 121.6(6) . . ? 
O25 C155 C225 124.4(8) . . ? 
O25 C155 C123 115.0(7) . . ? 
C225 C155 C123 120.5(7) . . ? 
N37 C156 C284 119.8(10) . . ? 
N37 C156 C297 114.9(7) . . ? 
C284 C156 C297 125.3(8) . . ? 
C150 C158 C093 121.4(6) . . ? 
N34 C159 C196 125.1(7) . . ? 
N34 C159 C062 117.2(5) . . ? 
C196 C159 C062 117.6(6) . . ? 
O29 C160 N29 121.5(7) . . ? 
O29 C160 C082 121.7(7) . . ? 
N29 C160 C082 116.8(6) . . ? 
C127 C161 C240 116.6(7) . . ? 
O10 C162 N8 124.5(6) . . ? 
O10 C162 C106 121.2(8) . . ? 
N8 C162 C106 114.3(6) . . ? 
C114 C163 C194 120.1(7) . . ? 
C114 C163 C276 117.7(8) . . ? 
C194 C163 C276 122.1(7) . . ? 
C108 C164 C214 122.5(6) . . ? 
O20 C165 N19 123.2(8) . . ? 
O20 C165 C173 121.1(8) . . ? 
N19 C165 C173 115.7(6) . . ? 
N20 C166 C205 123.4(8) . . ? 
N20 C166 C211 115.6(7) . . ? 
C205 C166 C211 121.1(8) . . ? 
N28 C167 C267 121.8(7) . . ? 
N28 C167 C226 117.4(7) . . ? 
C267 C167 C226 120.7(6) . . ? 
C210 C168 C139 118.6(8) . . ? 
C217 C169 C074 118.9(7) . . ? 
C217 O16 C301 117.5(7) . . ? 
C212 C171 C085 120.6(8) . . ? 
O7 C172 C224 109.1(6) . . ? 
N20 C173 C269 124.5(8) . . ? 
N20 C173 C165 118.5(7) . . ? 
C269 C173 C165 117.0(7) . . ? 
C102 C174 C116 121.6(6) . . ? 
N22 C176 C202 118.5(7) . . ? 
N22 C176 C206 123.0(7) . . ? 
C202 C176 C206 118.5(8) . . ? 
C260 C177 N15 124.3(7) . . ? 
C260 C177 C124 121.0(6) . . ? 
N15 C177 C124 114.7(6) . . ? 
N18 C178 C287 119.8(8) . . ? 
N18 C178 C241 119.3(7) . . ? 
C287 C178 C241 120.8(7) . . ? 
C114 C179 C222 119.7(7) . . ? 
C114 C179 N17 116.1(6) . . ? 
C222 C179 N17 124.3(7) . . ? 
N16 C180 C187 125.4(7) . . ? 
N16 C180 C188 117.7(6) . . ? 
C187 C180 C188 116.8(7) . . ? 
O22 C182 N21 124.2(8) . . ? 
O22 C182 C088 123.1(8) . . ? 
N21 C182 C088 112.8(6) . . ? 
C263 C183 C100 113.0(5) . . ? 
C263 C183 C265 111.0(6) . . ? 
C100 C183 C265 108.9(6) . . ? 
O19 C184 N17 126.8(7) . . ? 
O19 C184 C109 119.4(8) . . ? 
N17 C184 C109 113.8(7) . . ? 
C067 C185 C150 118.6(6) . . ? 
C245 C186 N27 125.0(9) . . ? 
C245 C186 C146 119.2(8) . . ? 
N27 C186 C146 115.8(7) . . ? 
C194 C187 C180 118.4(7) . . ? 
O17 C188 N15 124.0(6) . . ? 
O17 C188 C180 122.4(7) . . ? 
N15 C188 C180 113.5(6) . . ? 
C053 C189 C145 121.0(5) . . ? 
C151 C191 C023 117.8(7) . . ? 
C105 C192 C219 121.7(7) . . ? 
C105 C192 C240 116.0(7) . . ? 
C219 C192 C240 122.3(8) . . ? 
N24 C193 C225 125.1(8) . . ? 
N24 C193 C130 117.7(6) . . ? 
C225 C193 C130 117.2(7) . . ? 
O18 C194 C187 124.2(8) . . ? 
O18 C194 C163 118.1(8) . . ? 
C187 C194 C163 117.6(7) . . ? 
C210 O9 C290 117.4(8) . . ? 
C113 C196 C159 116.0(6) . . ? 
C118 C197 C082 119.1(6) . . ? 
C138 C198 C068 121.0(7) . . ? 
C236 C199 C272 108.3(5) . . ? 
C236 C199 C157 110.9(6) . . ? 
C272 C199 C157 111.0(6) . . ? 
N26 C200 C239 123.7(8) . . ? 
N26 C200 C237 116.6(7) . . ? 
C239 C200 C237 119.7(9) . . ? 
C200 N26 C146 118.7(7) . . ? 
C232 C202 N23 125.1(7) . . ? 
C232 C202 C176 119.4(8) . . ? 
N23 C202 C176 115.5(7) . . ? 
C234 C204 C088 118.4(8) . . ? 
C249 C205 C166 119.1(9) . . ? 
C249 C205 C293 124.8(10) . . ? 
C166 C205 C293 116.1(9) . . ? 
C286 C206 C234 127.2(9) . . ? 
C286 C206 C176 118.0(8) . . ? 
C234 C206 C176 114.8(9) . . ? 
C145 C207 C016 120.0(6) . . ? 
N9 C208 C141 111.8(5) . . ? 
C252 C209 C211 119.3(9) . . ? 
O9 C210 C153 114.3(8) . . ? 
O9 C210 C168 127.1(9) . . ? 
C153 C210 C168 118.5(7) . . ? 
N21 C211 C209 127.6(8) . . ? 
N21 C211 C166 114.8(7) . . ? 
C209 C211 C166 117.6(8) . . ? 
C219 C212 C171 122.3(8) . . ? 
C117 C213 C275 121.0(7) . . ? 
C066 C214 C164 121.6(6) . . ? 
C216 C215 C146 116.4(9) . . ? 
C216 C215 C259 125.5(8) . . ? 
C146 C215 C259 118.0(10) . . ? 
O27 C216 C239 122.0(9) . . ? 
O27 C216 C215 116.4(8) . . ? 
C239 C216 C215 121.6(7) . . ? 
O16 C217 C169 123.4(8) . . ? 
O16 C217 C098 116.7(8) . . ? 
C169 C217 C098 119.9(6) . . ? 
O37 C218 O542 124.6(7) . . ? 
O37 C218 N39 124.0(7) . . ? 
O542 C218 N39 111.2(8) . . ? 
C212 C219 C192 117.3(7) . . ? 
C128 C221 C154 121.3(7) . . ? 
C261 C222 C179 119.6(9) . . ? 
C308 C223 C153 120.9(8) . . ? 
C510 C224 C172 108.8(6) . . ? 
C510 C224 C270 111.8(6) . . ? 
C172 C224 C270 110.6(5) . . ? 
C155 C225 C193 117.8(8) . . ? 
N29 C226 C167 112.0(5) . . ? 
C106 C227 C253 118.6(7) . . ? 
C248 C228 C151 125.9(8) . . ? 
C248 C228 C136 119.2(8) . . ? 
C151 C228 C136 115.0(7) . . ? 
C194 O18 C304 121.2(8) . . ? 
C240 O12 C526 118.8(8) . . ? 
C202 C232 C274 119.9(9) . . ? 
C204 C234 O23 127.3(9) . . ? 
C204 C234 C206 122.1(8) . . ? 
O23 C234 C206 110.6(10) . . ? 
N25 C235 C126 117.0(7) . . ? 
N25 C235 C277 122.8(8) . . ? 
C126 C235 C277 120.2(7) . . ? 
O3 C236 C199 108.7(5) . . ? 
O26 C237 N25 123.1(8) . . ? 
O26 C237 C200 120.3(8) . . ? 
N25 C237 C200 116.6(8) . . ? 
C149 C238 C266 118.9(8) . . ? 
C216 C239 C200 117.7(9) . . ? 
O12 C240 C161 123.3(9) . . ? 
O12 C240 C192 115.8(8) . . ? 
C161 C240 C192 120.9(7) . . ? 
N19 C241 C178 112.3(6) . . ? 
N37 C243 C505 123.9(8) . . ? 
N37 C243 C506 118.3(6) . . ? 
C505 C243 C506 117.7(8) . . ? 
C293 O21 C323 117.8(9) . . ? 
C186 C245 C285 121.6(10) . . ? 
C262 C246 C303 110.3(10) . . ? 
C262 C246 C537 103.3(10) . . ? 
C303 C246 C537 103.0(14) . . ? 
C104 C247 C152 122.0(6) . . ? 
C228 C248 C266 120.2(8) . . ? 
C252 C249 C205 121.2(10) . . ? 
O14 C250 C502 107.6(10) . . ? 
C314 C251 C123 120.5(8) . . ? 
C249 C252 C209 121.7(9) . . ? 
C280 C253 C227 119.0(8) . . ? 
O34 C254 C294 108.1(9) . . ? 
C292 C255 C098 119.7(7) . . ? 
C218 O542 C516 123.5(8) . . ? 
C267 C258 C278 122.1(8) . . ? 
C285 C259 C215 121.6(8) . . ? 
C177 C260 C292 119.4(8) . . ? 
C276 C261 C222 122.9(8) . . ? 
C246 C262 O25 107.8(9) . . ? 
O32 C264 C501 107.0(11) . . ? 
C238 C266 C248 122.4(8) . . ? 
C258 C267 C167 117.7(7) . . ? 
C293 C269 C173 117.8(8) . . ? 
C275 C271 C049 121.3(7) . . ? 
O600 C273 N103 125.7(9) . . ? 
C286 C274 C232 119.3(10) . . ? 
C271 C275 C213 119.3(8) . . ? 
C261 C276 C163 119.1(8) . . ? 
C314 C277 C235 119.2(8) . . ? 
C111 C278 C258 115.3(9) . . ? 
C523 N101 C542 115.4(14) . . ? 
C523 N101 C299 123.9(14) . . ? 
C542 N101 C299 120.6(16) . . ? 
C253 C280 C141 120.0(7) . . ? 
C282 C281 C109 116.1(9) . . ? 
C287 C282 C281 120.7(9) . . ? 
O23 C283 C302 102.9(11) . . ? 
C504 C284 C156 121.2(8) . . ? 
C259 C285 C245 120.3(9) . . ? 
C274 C286 C206 124.6(9) . . ? 
C282 C287 C178 120.0(9) . . ? 
O28 C288 N27 125.9(8) . . ? 
O28 C288 C111 119.4(9) . . ? 
N27 C288 C111 114.7(8) . . ? 
O9 C290 C300 118.5(15) . . ? 
C307 C291 C306 110.8(11) . . ? 
C307 C291 C521 110.1(12) . . ? 
C306 C291 C521 106.2(12) . . ? 
C255 C292 C260 121.9(8) . . ? 
C269 C293 O21 126.5(9) . . ? 
C269 C293 C205 120.3(8) . . ? 
O21 C293 C205 113.1(10) . . ? 
C500 C294 C254 110.7(11) . . ? 
C500 C294 C170 113.1(14) . . ? 
C254 C294 C170 107.9(11) . . ? 
C524 N100 C317 126.6(12) . . ? 
C524 N100 C534 116.1(13) . . ? 
C317 N100 C534 117.2(11) . . ? 
N39 C297 C156 112.7(8) . . ? 
C532 C298 C324 102.9(14) . . ? 
C532 C298 C313 112.2(12) . . ? 
C324 C298 C313 110.8(11) . . ? 
O602 C299 N101 131.0(17) . . ? 
C290 C300 C518 117.8(13) . . ? 
C290 C300 C319 107.0(11) . . ? 
C518 C300 C319 101.7(13) . . ? 
O16 C301 C310 107.8(9) . . ? 
C283 C302 C777 107.8(17) . . ? 
C283 C302 C541 107.8(17) . . ? 
C777 C302 C541 92(2) . . ? 
C519 C304 O18 112.9(15) . . ? 
C980 N802 C544 104(3) . . ? 
C980 N802 C822 123(2) . . ? 
C544 N802 C822 127.5(19) . . ? 
O27 C306 C291 107.0(8) . . ? 
C223 C308 C148 122.8(8) . . ? 
C316 C310 C301 111.2(12) . . ? 
C316 C310 C536 102.6(13) . . ? 
C301 C310 C536 101.1(10) . . ? 
O691 S1 C540 151(2) . . ? 
O691 S1 C770 97(2) . . ? 
C540 S1 C770 110(2) . . ? 
O30 C313 C298 104.1(9) . . ? 
C251 C314 C277 121.0(9) . . ? 
C323 C320 C531 106.6(17) . . ? 
C323 C320 C530 106.3(16) . . ? 
C531 C320 C530 118(2) . . ? 
O21 C323 C320 110.7(13) . . ? 
C504 C505 C243 121.0(10) . . ? 
O131 C506 N40 125.2(7) . . ? 
O131 C506 C243 120.8(6) . . ? 
N40 C506 C243 113.9(6) . . ? 
C218 N39 C297 124.5(6) . . ? 
C505 C504 C284 117.2(8) . . ? 
C503 C502 C250 111.3(14) . . ? 
C503 C502 C535 112.6(14) . . ? 
C250 C502 C535 101.2(13) . . ? 
C538 N102 C601 121(4) . . ? 
C538 N102 C600 129(3) . . ? 
C601 N102 C600 109.2(14) . . ? 
C517 C516 O542 109.1(7) . . ? 
C517 C516 C508 113.1(11) . . ? 
O542 C516 C508 100.5(9) . . ? 
C517 C516 C507 112.0(10) . . ? 
O542 C516 C507 108.5(8) . . ? 
C508 C516 C507 113.0(10) . . ? 
C533 C501 C264 105.4(13) . . ? 
C533 C501 C522 112.4(14) . . ? 
C264 C501 C522 101.9(14) . . ? 
O12 C526 C547 110.5(13) . . ? 
O603 C524 N100 121.5(14) . . ? 
C304 C519 C888 108.0(19) . . ? 
C304 C519 C520 108.2(14) . . ? 
C888 C519 C520 94.4(15) . . ? 
N102 C538 O601 124(3) . . ? 
C667 C675 C668 106(4) . . ? 
C526 C547 C820 99.9(17) . . ? 
C526 C547 C771 102(2) . . ? 
C820 C547 C771 131(2) . . ? 
O690 S2 C821 129(3) . . ? 
O690 S2 C900 139(3) . . ? 
C821 S2 C900 91.7(11) . . ? 
O80 C980 N802 101(4) . . ? 
C667 C668 C675 88(3) 2_567 . ? 
C668 C667 C675 135(5) 2_567 . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C026 N1 C009 C078 -2.7(8) . . . . ? 
C026 N1 C009 C057 177.1(4) . . . . ? 
C125 O36 C015 C072 168.1(5) . . . . ? 
C125 O36 C015 C069 -10.3(8) . . . . ? 
C058 N3 C020 C016 1.5(8) . . . . ? 
C058 N3 C020 C053 178.9(5) . . . . ? 
C207 C016 C020 N3 -179.3(5) . . . . ? 
C084 C016 C020 N3 0.0(8) . . . . ? 
C207 C016 C020 C053 3.3(8) . . . . ? 
C084 C016 C020 C053 -177.4(5) . . . . ? 
C136 N32 C023 C191 -0.6(9) . . . . ? 
C136 N32 C023 C076 178.1(5) . . . . ? 
C009 N1 C026 C041 2.4(8) . . . . ? 
C009 N1 C026 C087 -178.6(5) . . . . ? 
C236 O3 C027 C078 1.3(8) . . . . ? 
C236 O3 C027 C041 -179.4(5) . . . . ? 
C034 N36 C029 C069 -2.0(8) . . . . ? 
C034 N36 C029 C091 178.8(5) . . . . ? 
C029 N36 C034 C072 -1.7(8) . . . . ? 
C029 N36 C034 C115 -179.8(5) . . . . ? 
C078 C027 C041 C102 176.1(5) . . . . ? 
O3 C027 C041 C102 -3.4(8) . . . . ? 
C078 C027 C041 C026 -2.3(8) . . . . ? 
O3 C027 C041 C026 178.3(5) . . . . ? 
N1 C026 C041 C102 -178.4(5) . . . . ? 
C087 C026 C041 C102 2.6(8) . . . . ? 
N1 C026 C041 C027 0.0(8) . . . . ? 
C087 C026 C041 C027 -179.0(5) . . . . ? 
C092 N4 C053 C189 11.6(10) . . . . ? 
C092 N4 C053 C020 -166.1(5) . . . . ? 
N3 C020 C053 C189 176.1(5) . . . . ? 
C016 C020 C053 C189 -6.3(8) . . . . ? 
N3 C020 C053 N4 -6.1(7) . . . . ? 
C016 C020 C053 N4 171.6(5) . . . . ? 
C077 N5 C056 C024 -1.1(9) . . . . ? 
C077 N5 C056 C061 178.5(5) . . . . ? 
C071 C024 C056 N5 3.5(9) . . . . ? 
C128 C024 C056 N5 -175.9(6) . . . . ? 
C071 C024 C056 C061 -176.0(5) . . . . ? 
C128 C024 C056 C061 4.6(8) . . . . ? 
C175 O2 C057 O1 0.3(8) . . . . ? 
C175 O2 C057 C009 180.0(5) . . . . ? 
N1 C009 C057 O1 0.6(8) . . . . ? 
C078 C009 C057 O1 -179.5(5) . . . . ? 
N1 C009 C057 O2 -179.0(4) . . . . ? 
C078 C009 C057 O2 0.8(7) . . . . ? 
C020 N3 C058 C059 -2.1(8) . . . . ? 
C020 N3 C058 C107 -179.3(5) . . . . ? 
N3 C058 C059 C084 1.2(9) . . . . ? 
C107 C058 C059 C084 178.4(5) . . . . ? 
N5 C056 C061 C154 175.6(5) . . . . ? 
C024 C056 C061 C154 -4.9(9) . . . . ? 
N5 C056 C061 N6 -4.8(8) . . . . ? 
C024 C056 C061 N6 174.7(5) . . . . ? 
C076 N31 C066 C214 -0.4(10) . . . . ? 
C076 N31 C066 C083 178.8(5) . . . . ? 
N34 C033 C067 C185 175.5(5) . . . . ? 
C093 C033 C067 C185 -6.4(9) . . . . ? 
N34 C033 C067 N35 -4.6(8) . . . . ? 
C093 C033 C067 N35 173.5(5) . . . . ? 
C091 N35 C067 C185 4.0(10) . . . . ? 
C091 N35 C067 C033 -175.8(6) . . . . ? 
C095 N12 C068 C198 -1.0(9) . . . . ? 
C095 N12 C068 C110 179.2(5) . . . . ? 
N36 C029 C069 C015 3.8(8) . . . . ? 
C091 C029 C069 C015 -177.0(5) . . . . ? 
O36 C015 C069 C029 176.3(5) . . . . ? 
C072 C015 C069 C029 -2.0(8) . . . . ? 
C172 O7 C071 C070 12.6(9) . . . . ? 
C172 O7 C071 C024 -168.0(5) . . . . ? 
C077 C070 C071 O7 178.6(6) . . . . ? 
C077 C070 C071 C024 -0.7(9) . . . . ? 
C128 C024 C071 O7 -2.5(9) . . . . ? 
C056 C024 C071 O7 178.1(5) . . . . ? 
C128 C024 C071 C070 176.9(6) . . . . ? 
C056 C024 C071 C070 -2.5(9) . . . . ? 
O36 C015 C072 C034 -179.7(5) . . . . ? 
C069 C015 C072 C034 -1.2(8) . . . . ? 
O36 C015 C072 C104 -0.5(8) . . . . ? 
C069 C015 C072 C104 178.0(5) . . . . ? 
N36 C034 C072 C015 3.2(8) . . . . ? 
C115 C034 C072 C015 -178.6(5) . . . . ? 
N36 C034 C072 C104 -176.0(5) . . . . ? 
C115 C034 C072 C104 2.1(8) . . . . ? 
C124 N14 C074 C169 -2.2(9) . . . . ? 
C124 N14 C074 C135 178.4(5) . . . . ? 
C066 N31 C076 O31 -7.5(10) . . . . ? 
C066 N31 C076 C023 173.0(5) . . . . ? 
N32 C023 C076 O31 169.6(5) . . . . ? 
C191 C023 C076 O31 -11.6(9) . . . . ? 
N32 C023 C076 N31 -10.9(8) . . . . ? 
C191 C023 C076 N31 167.9(5) . . . . ? 
C056 N5 C077 C070 -2.5(9) . . . . ? 
C056 N5 C077 C092 177.3(5) . . . . ? 
C071 C070 C077 N5 3.4(9) . . . . ? 
C071 C070 C077 C092 -176.4(6) . . . . ? 
O3 C027 C078 C009 -178.5(5) . . . . ? 
C041 C027 C078 C009 2.1(8) . . . . ? 
N1 C009 C078 C027 0.5(9) . . . . ? 
C057 C009 C078 C027 -179.3(5) . . . . ? 
C083 N30 C082 C197 -2.7(9) . . . . ? 
C083 N30 C082 C160 175.6(5) . . . . ? 
C082 N30 C083 C066 -179.3(5) . . . . ? 
C082 N30 C083 C065 -0.4(9) . . . . ? 
N31 C066 C083 N30 -5.7(8) . . . . ? 
C214 C066 C083 N30 173.6(5) . . . . ? 
N31 C066 C083 C065 175.4(5) . . . . ? 
C214 C066 C083 C065 -5.3(8) . . . . ? 
C108 C065 C083 N30 -175.0(6) . . . . ? 
C118 C065 C083 N30 3.5(9) . . . . ? 
C108 C065 C083 C066 3.9(9) . . . . ? 
C118 C065 C083 C066 -177.7(5) . . . . ? 
C058 C059 C084 O5 -176.3(5) . . . . ? 
C058 C059 C084 C016 0.5(9) . . . . ? 
C100 O5 C084 C059 2.3(8) . . . . ? 
C100 O5 C084 C016 -174.7(5) . . . . ? 
C207 C016 C084 C059 178.3(6) . . . . ? 
C020 C016 C084 C059 -1.0(8) . . . . ? 
C207 C016 C084 O5 -4.6(8) . . . . ? 
C020 C016 C084 O5 176.1(5) . . . . ? 
C110 N11 C085 C171 -3.5(11) . . . . ? 
C110 N11 C085 C105 177.5(6) . . . . ? 
C067 C033 N34 C159 178.7(5) . . . . ? 
C093 C033 N34 C159 0.7(9) . . . . ? 
C107 N2 C087 C116 0.8(9) . . . . ? 
C107 N2 C087 C026 -178.9(5) . . . . ? 
N1 C026 C087 N2 -3.2(7) . . . . ? 
C041 C026 C087 N2 175.8(5) . . . . ? 
N1 C026 C087 C116 177.0(5) . . . . ? 
C041 C026 C087 C116 -4.0(8) . . . . ? 
C176 N22 C088 C204 -0.6(10) . . . . ? 
C176 N22 C088 C182 178.4(6) . . . . ? 
C067 N35 C091 O35 -4.3(10) . . . . ? 
C067 N35 C091 C029 174.5(5) . . . . ? 
N36 C029 C091 O35 156.7(6) . . . . ? 
C069 C029 C091 O35 -22.5(9) . . . . ? 
N36 C029 C091 N35 -22.1(7) . . . . ? 
C069 C029 C091 N35 158.7(5) . . . . ? 
C053 N4 C092 O6 -15.2(9) . . . . ? 
C053 N4 C092 C077 164.5(5) . . . . ? 
N5 C077 C092 O6 154.8(6) . . . . ? 
C070 C077 C092 O6 -25.3(9) . . . . ? 
N5 C077 C092 N4 -24.8(8) . . . . ? 
C070 C077 C092 N4 155.0(5) . . . . ? 
N34 C033 C093 C113 3.5(9) . . . . ? 
C067 C033 C093 C113 -174.6(6) . . . . ? 
N34 C033 C093 C158 -178.0(6) . . . . ? 
C067 C033 C093 C158 4.0(9) . . . . ? 
C068 N12 C095 C049 -2.5(9) . . . . ? 
C068 N12 C095 C117 179.6(5) . . . . ? 
C138 C049 C095 N12 3.6(10) . . . . ? 
C271 C049 C095 N12 -177.5(6) . . . . ? 
C138 C049 C095 C117 -178.5(6) . . . . ? 
C271 C049 C095 C117 0.4(9) . . . . ? 
C084 O5 C100 C183 165.5(5) . . . . ? 
C027 C041 C102 C174 -179.1(5) . . . . ? 
C026 C041 C102 C174 -0.8(9) . . . . ? 
C015 C072 C104 C247 -179.3(6) . . . . ? 
C034 C072 C104 C247 -0.1(9) . . . . ? 
C127 N10 C105 C192 -1.2(9) . . . . ? 
C127 N10 C105 C085 -179.3(5) . . . . ? 
N11 C085 C105 N10 -6.7(8) . . . . ? 
C171 C085 C105 N10 174.3(6) . . . . ? 
N11 C085 C105 C192 175.1(6) . . . . ? 
C171 C085 C105 C192 -3.9(9) . . . . ? 
C141 N900 C106 C227 -0.4(9) . . . . ? 
C141 N900 C106 C162 -177.6(5) . . . . ? 
C087 N2 C107 O4 -9.5(9) . . . . ? 
C087 N2 C107 C058 171.0(5) . . . . ? 
N3 C058 C107 O4 169.6(5) . . . . ? 
C059 C058 C107 O4 -7.7(8) . . . . ? 
N3 C058 C107 N2 -10.9(8) . . . . ? 
C059 C058 C107 N2 171.8(5) . . . . ? 
C083 C065 C108 C164 -1.3(10) . . . . ? 
C118 C065 C108 C164 -179.7(6) . . . . ? 
C178 N18 C109 C281 0.6(10) . . . . ? 
C178 N18 C109 C184 -179.4(5) . . . . ? 
C085 N11 C110 O13 -6.0(11) . . . . ? 
C085 N11 C110 C068 174.4(6) . . . . ? 
N12 C068 C110 O13 167.2(6) . . . . ? 
C198 C068 C110 O13 -12.5(10) . . . . ? 
N12 C068 C110 N11 -13.2(8) . . . . ? 
C198 C068 C110 N11 167.0(6) . . . . ? 
C167 N28 C111 C278 5.4(10) . . . . ? 
C167 N28 C111 C288 -177.6(5) . . . . ? 
C254 O34 C113 C196 9.1(11) . . . . ? 
C254 O34 C113 C093 -172.3(7) . . . . ? 
C158 C093 C113 O34 -1.9(11) . . . . ? 
C033 C093 C113 O34 176.5(6) . . . . ? 
C158 C093 C113 C196 176.8(7) . . . . ? 
C033 C093 C113 C196 -4.8(10) . . . . ? 
C180 N16 C114 C179 178.9(6) . . . . ? 
C180 N16 C114 C163 -1.5(9) . . . . ? 
C506 N40 C115 C034 177.2(5) . . . . ? 
C506 N40 C115 C152 -3.8(9) . . . . ? 
N36 C034 C115 N40 -5.5(7) . . . . ? 
C072 C034 C115 N40 176.2(5) . . . . ? 
N36 C034 C115 C152 175.5(5) . . . . ? 
C072 C034 C115 C152 -2.8(8) . . . . ? 
N2 C087 C116 C174 -176.1(5) . . . . ? 
C026 C087 C116 C174 3.6(8) . . . . ? 
C135 N13 C117 C213 -3.1(10) . . . . ? 
C135 N13 C117 C095 179.0(6) . . . . ? 
N12 C095 C117 C213 175.9(6) . . . . ? 
C049 C095 C117 C213 -2.1(9) . . . . ? 
N12 C095 C117 N13 -6.1(8) . . . . ? 
C049 C095 C117 N13 175.9(5) . . . . ? 
C313 O30 C118 C197 -1.5(11) . . . . ? 
C313 O30 C118 C065 176.7(7) . . . . ? 
C083 C065 C118 O30 178.1(5) . . . . ? 
C108 C065 C118 O30 -3.5(9) . . . . ? 
C083 C065 C118 C197 -3.5(9) . . . . ? 
C108 C065 C118 C197 174.9(7) . . . . ? 
C208 N9 C119 O11 1.3(10) . . . . ? 
C208 N9 C119 C127 -178.1(5) . . . . ? 
C162 N8 C122 C148 -1.4(10) . . . . ? 
C162 N8 C122 C140 178.1(6) . . . . ? 
C074 N14 C124 C177 179.0(5) . . . . ? 
C074 N14 C124 C098 0.8(9) . . . . ? 
C217 C098 C124 N14 1.0(10) . . . . ? 
C255 C098 C124 N14 -178.6(7) . . . . ? 
C217 C098 C124 C177 -177.3(6) . . . . ? 
C255 C098 C124 C177 3.2(10) . . . . ? 
C015 O36 C125 C112 -74.9(6) . . . . ? 
C220 C112 C125 O36 169.8(5) . . . . ? 
C230 C112 C125 O36 -65.3(6) . . . . ? 
C193 N24 C126 C235 -180.0(6) . . . . ? 
C193 N24 C126 C123 -1.0(9) . . . . ? 
C251 C123 C126 N24 -176.5(7) . . . . ? 
C155 C123 C126 N24 1.5(9) . . . . ? 
C251 C123 C126 C235 2.4(10) . . . . ? 
C155 C123 C126 C235 -179.5(6) . . . . ? 
C105 N10 C127 C161 -1.7(9) . . . . ? 
C105 N10 C127 C119 176.2(5) . . . . ? 
O11 C119 C127 N10 172.8(6) . . . . ? 
N9 C119 C127 N10 -7.8(9) . . . . ? 
O11 C119 C127 C161 -9.1(10) . . . . ? 
N9 C119 C127 C161 170.3(6) . . . . ? 
C071 C024 C128 C221 178.9(6) . . . . ? 
C056 C024 C128 C221 -1.8(9) . . . . ? 
C202 N23 C130 O24 -5.0(11) . . . . ? 
C202 N23 C130 C193 177.3(6) . . . . ? 
O8 C099 N6 C061 -2.0(10) . . . . ? 
C139 C099 N6 C061 179.3(5) . . . . ? 
C154 C061 N6 C099 -4.2(10) . . . . ? 
C056 C061 N6 C099 176.3(6) . . . . ? 
C117 N13 C135 O15 -7.6(11) . . . . ? 
C117 N13 C135 C074 176.3(6) . . . . ? 
N14 C074 C135 O15 163.5(6) . . . . ? 
C169 C074 C135 O15 -15.8(10) . . . . ? 
N14 C074 C135 N13 -20.4(8) . . . . ? 
C169 C074 C135 N13 160.2(5) . . . . ? 
C023 N32 C136 C149 177.4(5) . . . . ? 
C023 N32 C136 C228 -2.2(9) . . . . ? 
C250 O14 C138 C198 -2.1(12) . . . . ? 
C250 O14 C138 C049 177.9(7) . . . . ? 
C095 C049 C138 C198 -1.1(10) . . . . ? 
C271 C049 C138 C198 -179.9(7) . . . . ? 
C095 C049 C138 O14 178.9(6) . . . . ? 
C271 C049 C138 O14 0.1(11) . . . . ? 
C140 N7 C139 C168 -0.6(9) . . . . ? 
C140 N7 C139 C099 179.6(5) . . . . ? 
O8 C099 C139 N7 167.0(6) . . . . ? 
N6 C099 C139 N7 -14.3(9) . . . . ? 
O8 C099 C139 C168 -12.9(9) . . . . ? 
N6 C099 C139 C168 165.9(6) . . . . ? 
C139 N7 C140 C122 177.8(6) . . . . ? 
C139 N7 C140 C153 -2.8(9) . . . . ? 
C148 C122 C140 N7 175.8(5) . . . . ? 
N8 C122 C140 N7 -3.7(9) . . . . ? 
C148 C122 C140 C153 -3.7(10) . . . . ? 
N8 C122 C140 C153 176.8(6) . . . . ? 
C106 N900 C141 C280 -1.3(9) . . . . ? 
C106 N900 C141 C208 178.7(5) . . . . ? 
O33 C062 N33 C149 -10.2(11) . . . . ? 
C159 C062 N33 C149 169.1(6) . . . . ? 
N8 C122 C148 C308 -177.2(6) . . . . ? 
C140 C122 C148 C308 3.3(10) . . . . ? 
C062 N33 C149 C238 0.2(11) . . . . ? 
C062 N33 C149 C136 -178.1(6) . . . . ? 
N32 C136 C149 C238 175.2(6) . . . . ? 
C228 C136 C149 C238 -5.2(9) . . . . ? 
N32 C136 C149 N33 -6.4(8) . . . . ? 
C228 C136 C149 N33 173.2(5) . . . . ? 
C264 O32 C151 C191 -2.0(10) . . . . ? 
C264 O32 C151 C228 178.9(6) . . . . ? 
N40 C115 C152 C247 -177.5(5) . . . . ? 
C034 C115 C152 C247 1.4(8) . . . . ? 
N7 C140 C153 C210 3.8(10) . . . . ? 
C122 C140 C153 C210 -176.7(7) . . . . ? 
N7 C140 C153 C223 -176.7(6) . . . . ? 
C122 C140 C153 C223 2.8(10) . . . . ? 
N6 C061 C154 C221 -177.2(6) . . . . ? 
C056 C061 C154 C221 2.4(9) . . . . ? 
C262 O25 C155 C225 0.2(10) . . . . ? 
C262 O25 C155 C123 -179.3(7) . . . . ? 
C251 C123 C155 O25 -2.9(10) . . . . ? 
C126 C123 C155 O25 179.2(5) . . . . ? 
C251 C123 C155 C225 177.6(7) . . . . ? 
C126 C123 C155 C225 -0.4(10) . . . . ? 
C243 N37 C156 C284 -5.4(9) . . . . ? 
C243 N37 C156 C297 176.5(6) . . . . ? 
C185 C150 C158 C093 -2.3(11) . . . . ? 
C113 C093 C158 C150 178.6(7) . . . . ? 
C033 C093 C158 C150 0.3(10) . . . . ? 
C033 N34 C159 C196 -3.8(9) . . . . ? 
C033 N34 C159 C062 176.4(5) . . . . ? 
O33 C062 C159 N34 164.1(6) . . . . ? 
N33 C062 C159 N34 -15.2(8) . . . . ? 
O33 C062 C159 C196 -15.8(9) . . . . ? 
N33 C062 C159 C196 164.9(5) . . . . ? 
C226 N29 C160 O29 3.0(11) . . . . ? 
C226 N29 C160 C082 -176.8(6) . . . . ? 
N30 C082 C160 O29 169.1(6) . . . . ? 
C197 C082 C160 O29 -12.5(10) . . . . ? 
N30 C082 C160 N29 -11.2(9) . . . . ? 
C197 C082 C160 N29 167.2(6) . . . . ? 
N10 C127 C161 C240 1.7(11) . . . . ? 
C119 C127 C161 C240 -176.2(6) . . . . ? 
C122 N8 C162 O10 -6.6(10) . . . . ? 
C122 N8 C162 C106 174.1(6) . . . . ? 
N900 C106 C162 O10 172.5(6) . . . . ? 
C227 C106 C162 O10 -4.8(9) . . . . ? 
N900 C106 C162 N8 -8.2(8) . . . . ? 
C227 C106 C162 N8 174.5(6) . . . . ? 
C179 C114 C163 C194 -177.2(7) . . . . ? 
N16 C114 C163 C194 3.1(11) . . . . ? 
C179 C114 C163 C276 3.7(11) . . . . ? 
N16 C114 C163 C276 -176.0(7) . . . . ? 
C065 C108 C164 C214 0.2(10) . . . . ? 
C241 N19 C165 O20 3.2(11) . . . . ? 
C241 N19 C165 C173 -177.4(6) . . . . ? 
C173 N20 C166 C205 0.9(10) . . . . ? 
C173 N20 C166 C211 -178.5(6) . . . . ? 
C111 N28 C167 C267 -1.7(9) . . . . ? 
C111 N28 C167 C226 179.0(6) . . . . ? 
N7 C139 C168 C210 3.0(10) . . . . ? 
C099 C139 C168 C210 -177.2(6) . . . . ? 
N14 C074 C169 C217 1.8(10) . . . . ? 
C135 C074 C169 C217 -178.8(6) . . . . ? 
N11 C085 C171 C212 -175.8(6) . . . . ? 
C105 C085 C171 C212 3.2(10) . . . . ? 
C071 O7 C172 C224 175.0(5) . . . . ? 
C166 N20 C173 C269 -3.6(10) . . . . ? 
C166 N20 C173 C165 174.6(6) . . . . ? 
O20 C165 C173 N20 170.9(6) . . . . ? 
N19 C165 C173 N20 -8.5(10) . . . . ? 
O20 C165 C173 C269 -10.7(10) . . . . ? 
N19 C165 C173 C269 169.9(6) . . . . ? 
C041 C102 C174 C116 0.4(9) . . . . ? 
C087 C116 C174 C102 -1.9(9) . . . . ? 
C088 N22 C176 C202 178.5(6) . . . . ? 
C088 N22 C176 C206 -0.1(9) . . . . ? 
C188 N15 C177 C260 -5.5(11) . . . . ? 
C188 N15 C177 C124 174.9(6) . . . . ? 
N14 C124 C177 C260 176.9(6) . . . . ? 
C098 C124 C177 C260 -4.8(10) . . . . ? 
N14 C124 C177 N15 -3.6(9) . . . . ? 
C098 C124 C177 N15 174.8(5) . . . . ? 
C109 N18 C178 C287 1.0(10) . . . . ? 
C109 N18 C178 C241 -179.1(6) . . . . ? 
N16 C114 C179 C222 174.7(6) . . . . ? 
C163 C114 C179 C222 -4.9(10) . . . . ? 
N16 C114 C179 N17 -6.5(9) . . . . ? 
C163 C114 C179 N17 173.8(6) . . . . ? 
C184 N17 C179 C114 178.5(6) . . . . ? 
C184 N17 C179 C222 -2.8(10) . . . . ? 
C114 N16 C180 C187 -0.8(10) . . . . ? 
C114 N16 C180 C188 176.4(5) . . . . ? 
C211 N21 C182 O22 -3.6(11) . . . . ? 
C211 N21 C182 C088 175.9(6) . . . . ? 
N22 C088 C182 O22 167.6(6) . . . . ? 
C204 C088 C182 O22 -13.4(10) . . . . ? 
N22 C088 C182 N21 -11.9(9) . . . . ? 
C204 C088 C182 N21 167.1(6) . . . . ? 
O5 C100 C183 C263 -61.2(7) . . . . ? 
O5 C100 C183 C265 175.0(5) . . . . ? 
C179 N17 C184 O19 -4.9(11) . . . . ? 
C179 N17 C184 C109 174.8(6) . . . . ? 
N18 C109 C184 O19 172.0(6) . . . . ? 
C281 C109 C184 O19 -8.0(10) . . . . ? 
N18 C109 C184 N17 -7.8(8) . . . . ? 
C281 C109 C184 N17 172.2(6) . . . . ? 
C033 C067 C185 C150 4.5(9) . . . . ? 
N35 C067 C185 C150 -175.4(6) . . . . ? 
C158 C150 C185 C067 0.0(10) . . . . ? 
C288 N27 C186 C245 -2.9(11) . . . . ? 
C288 N27 C186 C146 180.0(6) . . . . ? 
N26 C146 C186 C245 174.5(6) . . . . ? 
C215 C146 C186 C245 -5.1(10) . . . . ? 
N26 C146 C186 N27 -8.3(9) . . . . ? 
C215 C146 C186 N27 172.2(6) . . . . ? 
N16 C180 C187 C194 1.3(11) . . . . ? 
C188 C180 C187 C194 -175.9(7) . . . . ? 
C177 N15 C188 O17 -3.1(11) . . . . ? 
C177 N15 C188 C180 179.0(6) . . . . ? 
N16 C180 C188 O17 169.0(6) . . . . ? 
C187 C180 C188 O17 -13.6(10) . . . . ? 
N16 C180 C188 N15 -13.1(9) . . . . ? 
C187 C180 C188 N15 164.3(6) . . . . ? 
N4 C053 C189 C145 -172.1(5) . . . . ? 
C020 C053 C189 C145 5.5(9) . . . . ? 
C207 C145 C189 C053 -1.4(9) . . . . ? 
O32 C151 C191 C023 -179.0(6) . . . . ? 
C228 C151 C191 C023 0.0(10) . . . . ? 
N32 C023 C191 C151 1.7(10) . . . . ? 
C076 C023 C191 C151 -177.0(6) . . . . ? 
N10 C105 C192 C219 -176.3(6) . . . . ? 
C085 C105 C192 C219 1.7(10) . . . . ? 
N10 C105 C192 C240 3.8(10) . . . . ? 
C085 C105 C192 C240 -178.2(6) . . . . ? 
C126 N24 C193 C225 -0.7(9) . . . . ? 
C126 N24 C193 C130 178.7(5) . . . . ? 
O24 C130 C193 N24 160.0(6) . . . . ? 
N23 C130 C193 N24 -22.2(9) . . . . ? 
O24 C130 C193 C225 -20.6(9) . . . . ? 
N23 C130 C193 C225 157.2(6) . . . . ? 
C180 C187 C194 O18 179.9(8) . . . . ? 
C180 C187 C194 C163 0.4(12) . . . . ? 
C114 C163 C194 O18 177.9(8) . . . . ? 
C276 C163 C194 O18 -3.0(13) . . . . ? 
C114 C163 C194 C187 -2.5(12) . . . . ? 
C276 C163 C194 C187 176.5(8) . . . . ? 
O34 C113 C196 C159 -179.3(6) . . . . ? 
C093 C113 C196 C159 2.2(10) . . . . ? 
N34 C159 C196 C113 2.4(10) . . . . ? 
C062 C159 C196 C113 -177.7(6) . . . . ? 
O30 C118 C197 C082 178.9(6) . . . . ? 
C065 C118 C197 C082 0.8(10) . . . . ? 
N30 C082 C197 C118 2.5(10) . . . . ? 
C160 C082 C197 C118 -175.7(6) . . . . ? 
O14 C138 C198 C068 177.7(6) . . . . ? 
C049 C138 C198 C068 -2.3(11) . . . . ? 
N12 C068 C198 C138 3.5(10) . . . . ? 
C110 C068 C198 C138 -176.7(6) . . . . ? 
C239 C200 N26 C146 -0.4(10) . . . . ? 
C237 C200 N26 C146 177.4(6) . . . . ? 
C186 C146 N26 C200 178.4(6) . . . . ? 
C215 C146 N26 C200 -2.1(10) . . . . ? 
C130 N23 C202 C232 -1.3(11) . . . . ? 
C130 N23 C202 C176 179.2(6) . . . . ? 
N22 C176 C202 C232 175.0(6) . . . . ? 
C206 C176 C202 C232 -6.3(10) . . . . ? 
N22 C176 C202 N23 -5.5(9) . . . . ? 
C206 C176 C202 N23 173.2(6) . . . . ? 
N22 C088 C204 C234 1.1(11) . . . . ? 
C182 C088 C204 C234 -177.9(7) . . . . ? 
N20 C166 C205 C249 -176.2(7) . . . . ? 
C211 C166 C205 C249 3.1(11) . . . . ? 
N20 C166 C205 C293 1.1(11) . . . . ? 
C211 C166 C205 C293 -179.6(7) . . . . ? 
N22 C176 C206 C286 -176.8(7) . . . . ? 
C202 C176 C206 C286 4.6(10) . . . . ? 
N22 C176 C206 C234 0.3(10) . . . . ? 
C202 C176 C206 C234 -178.3(6) . . . . ? 
C189 C145 C207 C016 -1.6(9) . . . . ? 
C084 C016 C207 C145 -178.7(6) . . . . ? 
C020 C016 C207 C145 0.6(9) . . . . ? 
C119 N9 C208 C141 175.9(6) . . . . ? 
N900 C141 C208 N9 -22.7(8) . . . . ? 
C280 C141 C208 N9 157.3(6) . . . . ? 
C290 O9 C210 C153 -179.6(10) . . . . ? 
C290 O9 C210 C168 2.4(14) . . . . ? 
C140 C153 C210 O9 -179.6(7) . . . . ? 
C223 C153 C210 O9 0.9(11) . . . . ? 
C140 C153 C210 C168 -1.5(11) . . . . ? 
C223 C153 C210 C168 179.1(6) . . . . ? 
C139 C168 C210 O9 176.2(7) . . . . ? 
C139 C168 C210 C153 -1.8(10) . . . . ? 
C182 N21 C211 C209 -6.5(11) . . . . ? 
C182 N21 C211 C166 176.2(6) . . . . ? 
C252 C209 C211 N21 -175.9(7) . . . . ? 
C252 C209 C211 C166 1.3(10) . . . . ? 
N20 C166 C211 N21 -6.9(9) . . . . ? 
C205 C166 C211 N21 173.8(6) . . . . ? 
N20 C166 C211 C209 175.6(6) . . . . ? 
C205 C166 C211 C209 -3.8(10) . . . . ? 
C085 C171 C212 C219 -0.1(11) . . . . ? 
N13 C117 C213 C275 -174.5(7) . . . . ? 
C095 C117 C213 C275 3.2(11) . . . . ? 
N31 C066 C214 C164 -176.5(6) . . . . ? 
C083 C066 C214 C164 4.3(9) . . . . ? 
C108 C164 C214 C066 -1.7(10) . . . . ? 
N26 C146 C215 C216 3.5(10) . . . . ? 
C186 C146 C215 C216 -177.0(6) . . . . ? 
N26 C146 C215 C259 -176.9(6) . . . . ? 
C186 C146 C215 C259 2.6(10) . . . . ? 
C306 O27 C216 C239 6.3(11) . . . . ? 
C306 O27 C216 C215 -173.9(7) . . . . ? 
C146 C215 C216 O27 177.5(6) . . . . ? 
C259 C215 C216 O27 -2.1(11) . . . . ? 
C146 C215 C216 C239 -2.7(11) . . . . ? 
C259 C215 C216 C239 177.8(7) . . . . ? 
C301 O16 C217 C169 2.0(11) . . . . ? 
C301 O16 C217 C098 -179.6(7) . . . . ? 
C074 C169 C217 O16 178.5(6) . . . . ? 
C074 C169 C217 C098 0.1(10) . . . . ? 
C124 C098 C217 O16 -179.9(6) . . . . ? 
C255 C098 C217 O16 -0.3(11) . . . . ? 
C124 C098 C217 C169 -1.4(10) . . . . ? 
C255 C098 C217 C169 178.2(7) . . . . ? 
C171 C212 C219 C192 -2.2(11) . . . . ? 
C105 C192 C219 C212 1.3(11) . . . . ? 
C240 C192 C219 C212 -178.8(7) . . . . ? 
C024 C128 C221 C154 -0.8(10) . . . . ? 
C061 C154 C221 C128 0.5(10) . . . . ? 
C114 C179 C222 C261 3.9(11) . . . . ? 
N17 C179 C222 C261 -174.7(7) . . . . ? 
C210 C153 C223 C308 177.9(8) . . . . ? 
C140 C153 C223 C308 -1.6(11) . . . . ? 
O7 C172 C224 C510 -177.0(5) . . . . ? 
O7 C172 C224 C270 -53.8(8) . . . . ? 
O25 C155 C225 C193 179.4(6) . . . . ? 
C123 C155 C225 C193 -1.1(10) . . . . ? 
N24 C193 C225 C155 1.7(10) . . . . ? 
C130 C193 C225 C155 -177.6(6) . . . . ? 
C160 N29 C226 C167 179.9(6) . . . . ? 
N28 C167 C226 N29 -25.7(9) . . . . ? 
C267 C167 C226 N29 155.0(6) . . . . ? 
N900 C106 C227 C253 1.4(10) . . . . ? 
C162 C106 C227 C253 178.7(6) . . . . ? 
C191 C151 C228 C248 178.2(7) . . . . ? 
O32 C151 C228 C248 -2.7(10) . . . . ? 
C191 C151 C228 C136 -2.3(10) . . . . ? 
O32 C151 C228 C136 176.8(5) . . . . ? 
N32 C136 C228 C248 -176.9(6) . . . . ? 
C149 C136 C228 C248 3.5(9) . . . . ? 
N32 C136 C228 C151 3.6(9) . . . . ? 
C149 C136 C228 C151 -176.0(5) . . . . ? 
C187 C194 O18 C304 -7.5(16) . . . . ? 
C163 C194 O18 C304 172.0(11) . . . . ? 
N23 C202 C232 C274 -174.5(7) . . . . ? 
C176 C202 C232 C274 4.9(11) . . . . ? 
C088 C204 C234 O23 179.3(7) . . . . ? 
C088 C204 C234 C206 -0.9(12) . . . . ? 
C283 O23 C234 C204 0.0(12) . . . . ? 
C283 O23 C234 C206 -179.9(7) . . . . ? 
C286 C206 C234 C204 177.0(8) . . . . ? 
C176 C206 C234 C204 0.2(11) . . . . ? 
C286 C206 C234 O23 -3.1(11) . . . . ? 
C176 C206 C234 O23 -179.9(6) . . . . ? 
C237 N25 C235 C126 172.4(7) . . . . ? 
C237 N25 C235 C277 -8.7(12) . . . . ? 
N24 C126 C235 N25 -3.6(9) . . . . ? 
C123 C126 C235 N25 177.4(6) . . . . ? 
N24 C126 C235 C277 177.4(6) . . . . ? 
C123 C126 C235 C277 -1.6(10) . . . . ? 
C027 O3 C236 C199 174.8(5) . . . . ? 
C272 C199 C236 O3 170.6(5) . . . . ? 
C157 C199 C236 O3 -67.4(7) . . . . ? 
C235 N25 C237 O26 -0.9(13) . . . . ? 
C235 N25 C237 C200 -179.0(7) . . . . ? 
N26 C200 C237 O26 171.3(6) . . . . ? 
C239 C200 C237 O26 -10.8(10) . . . . ? 
N26 C200 C237 N25 -10.6(10) . . . . ? 
C239 C200 C237 N25 167.3(6) . . . . ? 
N33 C149 C238 C266 -174.2(6) . . . . ? 
C136 C149 C238 C266 3.9(10) . . . . ? 
O27 C216 C239 C200 -179.8(6) . . . . ? 
C215 C216 C239 C200 0.4(11) . . . . ? 
N26 C200 C239 C216 1.3(10) . . . . ? 
C237 C200 C239 C216 -176.5(6) . . . . ? 
C526 O12 C240 C161 0.9(12) . . . . ? 
C526 O12 C240 C192 179.4(8) . . . . ? 
C127 C161 C240 O12 179.6(6) . . . . ? 
C127 C161 C240 C192 1.2(11) . . . . ? 
C105 C192 C240 O12 177.8(6) . . . . ? 
C219 C192 C240 O12 -2.1(11) . . . . ? 
C105 C192 C240 C161 -3.6(10) . . . . ? 
C219 C192 C240 C161 176.4(7) . . . . ? 
C165 N19 C241 C178 176.6(6) . . . . ? 
N18 C178 C241 N19 -22.9(9) . . . . ? 
C287 C178 C241 N19 157.0(6) . . . . ? 
C156 N37 C243 C505 3.7(9) . . . . ? 
C156 N37 C243 C506 -178.0(5) . . . . ? 
N27 C186 C245 C285 -172.7(7) . . . . ? 
C146 C186 C245 C285 4.3(11) . . . . ? 
C072 C104 C247 C152 -1.4(9) . . . . ? 
C115 C152 C247 C104 0.7(9) . . . . ? 
C151 C228 C248 C266 178.7(7) . . . . ? 
C136 C228 C248 C266 -0.7(10) . . . . ? 
C166 C205 C249 C252 0.1(13) . . . . ? 
C293 C205 C249 C252 -177.0(8) . . . . ? 
C138 O14 C250 C502 -171.9(9) . . . . ? 
C155 C123 C251 C314 -179.7(7) . . . . ? 
C126 C123 C251 C314 -1.8(12) . . . . ? 
C205 C249 C252 C209 -2.6(14) . . . . ? 
C211 C209 C252 C249 1.9(12) . . . . ? 
C106 C227 C253 C280 -0.9(10) . . . . ? 
C113 O34 C254 C294 167.8(9) . . . . ? 
C217 C098 C255 C292 -177.6(8) . . . . ? 
C124 C098 C255 C292 2.0(12) . . . . ? 
O37 C218 O542 C516 -10.9(15) . . . . ? 
N39 C218 O542 C516 174.4(9) . . . . ? 
C216 C215 C259 C285 -179.7(8) . . . . ? 
C146 C215 C259 C285 0.7(11) . . . . ? 
N15 C177 C260 C292 -178.3(7) . . . . ? 
C124 C177 C260 C292 1.2(11) . . . . ? 
C179 C222 C261 C276 -1.8(13) . . . . ? 
C303 C246 C262 O25 178.8(10) . . . . ? 
C537 C246 C262 O25 -71.7(14) . . . . ? 
C155 O25 C262 C246 177.0(8) . . . . ? 
C151 O32 C264 C501 170.0(8) . . . . ? 
C149 C238 C266 C248 -0.9(11) . . . . ? 
C228 C248 C266 C238 -0.7(12) . . . . ? 
C278 C258 C267 C167 -1.5(11) . . . . ? 
N28 C167 C267 C258 -0.1(10) . . . . ? 
C226 C167 C267 C258 179.2(7) . . . . ? 
N20 C173 C269 C293 4.0(12) . . . . ? 
C165 C173 C269 C293 -174.2(7) . . . . ? 
C138 C049 C271 C275 178.9(8) . . . . ? 
C095 C049 C271 C275 0.1(11) . . . . ? 
C509 N103 C273 O600 0.3(13) . . . . ? 
C268 N103 C273 O600 -177.4(8) . . . . ? 
C202 C232 C274 C286 -1.9(13) . . . . ? 
C049 C271 C275 C213 1.0(13) . . . . ? 
C117 C213 C275 C271 -2.7(12) . . . . ? 
C222 C261 C276 C163 0.6(15) . . . . ? 
C114 C163 C276 C261 -1.5(13) . . . . ? 
C194 C163 C276 C261 179.4(9) . . . . ? 
N25 C235 C277 C314 -178.7(7) . . . . ? 
C126 C235 C277 C314 0.2(11) . . . . ? 
N28 C111 C278 C258 -6.8(11) . . . . ? 
C288 C111 C278 C258 176.3(6) . . . . ? 
C267 C258 C278 C111 4.6(11) . . . . ? 
C227 C253 C280 C141 -0.7(10) . . . . ? 
N900 C141 C280 C253 1.8(10) . . . . ? 
C208 C141 C280 C253 -178.2(6) . . . . ? 
N18 C109 C281 C282 -1.6(12) . . . . ? 
C184 C109 C281 C282 178.4(7) . . . . ? 
C109 C281 C282 C287 1.0(13) . . . . ? 
C234 O23 C283 C302 172.1(14) . . . . ? 
N37 C156 C284 C504 4.9(12) . . . . ? 
C297 C156 C284 C504 -177.2(8) . . . . ? 
C215 C259 C285 C245 -1.7(12) . . . . ? 
C186 C245 C285 C259 -0.9(12) . . . . ? 
C232 C274 C286 C206 0.3(14) . . . . ? 
C234 C206 C286 C274 -178.4(8) . . . . ? 
C176 C206 C286 C274 -1.7(13) . . . . ? 
C281 C282 C287 C178 0.4(14) . . . . ? 
N18 C178 C287 C282 -1.5(12) . . . . ? 
C241 C178 C287 C282 178.6(8) . . . . ? 
C186 N27 C288 O28 -4.8(12) . . . . ? 
C186 N27 C288 C111 171.4(6) . . . . ? 
N28 C111 C288 O28 172.1(6) . . . . ? 
C278 C111 C288 O28 -10.7(10) . . . . ? 
N28 C111 C288 N27 -4.3(9) . . . . ? 
C278 C111 C288 N27 172.9(6) . . . . ? 
C210 O9 C290 C300 75.6(12) . . . . ? 
C098 C255 C292 C260 -5.8(13) . . . . ? 
C177 C260 C292 C255 4.2(12) . . . . ? 
C173 C269 C293 O21 179.1(7) . . . . ? 
C173 C269 C293 C205 -1.7(12) . . . . ? 
C323 O21 C293 C269 -3.6(13) . . . . ? 
C323 O21 C293 C205 177.2(8) . . . . ? 
C249 C205 C293 C269 176.5(8) . . . . ? 
C166 C205 C293 C269 -0.6(12) . . . . ? 
C249 C205 C293 O21 -4.3(12) . . . . ? 
C166 C205 C293 O21 178.6(7) . . . . ? 
O34 C254 C294 C500 -57.2(14) . . . . ? 
O34 C254 C294 C170 178.6(10) . . . . ? 
N37 C156 C297 N39 167.8(6) . . . . ? 
C284 C156 C297 N39 -10.1(10) . . . . ? 
C523 N101 C299 O602 -2(2) . . . . ? 
C542 N101 C299 O602 175.3(16) . . . . ? 
O9 C290 C300 C518 178.4(12) . . . . ? 
O9 C290 C300 C319 64.8(16) . . . . ? 
C217 O16 C301 C310 -179.2(8) . . . . ? 
O23 C283 C302 C777 161.8(18) . . . . ? 
O23 C283 C302 C541 64(2) . . . . ? 
C194 O18 C304 C519 88.7(15) . . . . ? 
C216 O27 C306 C291 177.8(8) . . . . ? 
C307 C291 C306 O27 -174.5(10) . . . . ? 
C521 C291 C306 O27 65.9(15) . . . . ? 
C153 C223 C308 C148 1.4(12) . . . . ? 
C122 C148 C308 C223 -2.3(11) . . . . ? 
O16 C301 C310 C316 178.1(11) . . . . ? 
O16 C301 C310 C536 -73.6(14) . . . . ? 
C118 O30 C313 C298 170.8(9) . . . . ? 
C532 C298 C313 O30 173.8(13) . . . . ? 
C324 C298 C313 O30 -71.8(12) . . . . ? 
C123 C251 C314 C277 0.3(13) . . . . ? 
C235 C277 C314 C251 0.5(12) . . . . ? 
C293 O21 C323 C320 176.6(11) . . . . ? 
C531 C320 C323 O21 -65.5(18) . . . . ? 
C530 C320 C323 O21 61(2) . . . . ? 
N37 C243 C505 C504 -1.1(11) . . . . ? 
C506 C243 C505 C504 -179.4(7) . . . . ? 
C115 N40 C506 O131 -2.2(10) . . . . ? 
C115 N40 C506 C243 176.6(5) . . . . ? 
N37 C243 C506 O131 170.6(6) . . . . ? 
C505 C243 C506 O131 -11.0(9) . . . . ? 
N37 C243 C506 N40 -8.2(8) . . . . ? 
C505 C243 C506 N40 170.2(6) . . . . ? 
O37 C218 N39 C297 13.8(17) . . . . ? 
O542 C218 N39 C297 -171.5(10) . . . . ? 
C156 C297 N39 C218 98.4(11) . . . . ? 
C243 C505 C504 C284 0.3(13) . . . . ? 
C156 C284 C504 C505 -2.2(13) . . . . ? 
O14 C250 C502 C503 172.6(12) . . . . ? 
O14 C250 C502 C535 -67.7(16) . . . . ? 
C218 O542 C516 C517 -54.0(13) . . . . ? 
C218 O542 C516 C508 -173.0(11) . . . . ? 
C218 O542 C516 C507 68.2(13) . . . . ? 
O32 C264 C501 C533 59.3(16) . . . . ? 
O32 C264 C501 C522 176.8(10) . . . . ? 
C240 O12 C526 C547 -174.0(13) . . . . ? 
C317 N100 C524 O603 3.0(19) . . . . ? 
C534 N100 C524 O603 179.9(12) . . . . ? 
O18 C304 C519 C888 66(2) . . . . ? 
O18 C304 C519 C520 167.0(11) . . . . ? 
C601 N102 C538 O601 -175.9(16) . . . . ? 
C600 N102 C538 O601 17(3) . . . . ? 
O12 C526 C547 C820 -64.9(15) . . . . ? 
O12 C526 C547 C771 160(2) . . . . ? 
C544 N802 C980 O80 -167(10) . . . . ? 
C822 N802 C980 O80 -10(17) . . . . ? 
C667 C675 C668 C667 43(5) . . . 2_567 ? 
C668 C675 C667 C668 -76(6) . . . 2_567 ? 
 
_diffrn_measured_fraction_theta_max    0.883 
_diffrn_reflns_theta_full              25.90 
_diffrn_measured_fraction_theta_full   0.883 
_refine_diff_density_max    0.827 
_refine_diff_density_min   -0.741 
_refine_diff_density_rms    0.112 
