 
data_220902matsuo_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          '	C100 H66 N6 S4, 0.666(C6 H14), 0.668(C3 H6 O)'
_chemical_formula_sum
 'C106 H79.33 N6 O0.67 S4' 
_chemical_formula_weight          1576.01

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'
 'S'  'S'   0.1246   0.1234
 '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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    12.9137(5)
_cell_length_b                    15.6940(5)
_cell_length_c                    20.8461(7)
_cell_angle_alpha                 80.038(3)
_cell_angle_beta                  81.684(3)
_cell_angle_gamma                 85.216(3)
_cell_volume                      4110.0(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     143(2)
_cell_measurement_reflns_used   17649
_cell_measurement_theta_min     2.0570
_cell_measurement_theta_max     30.9870
 
_exptl_crystal_description        'Prism'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.273          
_exptl_crystal_F_000              1653
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.172
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_min                   0.65128
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       143(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Rotating Anode'
_diffrn_measurement_device_type   'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_reflns_number             33305
_diffrn_reflns_av_unetI/netI      0.1292
_diffrn_reflns_av_R_equivalents   0.1134
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          2.132
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.968
_diffrn_measured_fraction_theta_full  0.985
_diffrn_reflns_Laue_measured_fraction_max    0.968
_diffrn_reflns_Laue_measured_fraction_full   0.985
_diffrn_reflns_point_group_measured_fraction_max   0.968
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              18269
_reflns_number_gt                 12053
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          18269
_refine_ls_number_parameters      1118
_refine_ls_number_restraints      23
_refine_ls_R_factor_all           0.1230
_refine_ls_R_factor_gt            0.0914
_refine_ls_wR_factor_ref          0.2591
_refine_ls_wR_factor_gt           0.2234
_refine_ls_goodness_of_fit_ref    1.007
_refine_ls_restrained_S_all       1.007
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S001 S 0.29096(6) 0.69720(5) 0.15562(4) 0.0281(2) Uani 1 1 d . . . . .
S002 S 1.00397(6) 0.72354(5) 0.51961(4) 0.02685(19) Uani 1 1 d . . . . .
S003 S 0.46266(6) 0.52416(6) 0.09315(4) 0.0305(2) Uani 1 1 d . . . . .
S004 S 0.74554(7) 0.87969(5) 0.55362(4) 0.0343(2) Uani 1 1 d . . . . .
N005 N 0.50382(19) 0.59010(15) 0.33338(11) 0.0212(5) Uani 1 1 d . . . . .
H1 H 0.564857 0.608106 0.313562 0.025 Uiso 1 1 calc R U . . .
N006 N 0.5953(2) 0.60661(16) 0.45060(12) 0.0241(5) Uani 1 1 d . . . . .
H2 H 0.529029 0.596776 0.451333 0.029 Uiso 1 1 calc R U . . .
N007 N 0.7731(2) 0.88673(17) 0.13641(12) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.774395 0.832839 0.157041 0.031 Uiso 1 1 calc R U . . .
N008 N 0.88546(19) 0.77817(16) 0.31891(12) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.844811 0.759472 0.355444 0.029 Uiso 1 1 calc R U . . .
N009 N 0.59667(19) 0.68835(16) 0.18145(12) 0.0236(5) Uani 1 1 d . . . . .
H5 H 0.549174 0.686418 0.155502 0.028 Uiso 1 1 calc R U . . .
N00A N 0.5979(2) 0.85441(18) 0.04842(12) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.621193 0.898416 0.061984 0.037 Uiso 1 1 calc R U . . .
C00B C 0.5819(2) 0.73038(18) 0.23476(13) 0.0213(6) Uani 1 1 d . . . . .
C00C C 0.3994(2) 0.72932(19) 0.29900(14) 0.0220(6) Uani 1 1 d . . . . .
C00D C 0.4900(2) 0.51089(18) 0.37170(14) 0.0216(6) Uani 1 1 d . . . . .
C00E C 0.6732(2) 0.7185(2) 0.26210(14) 0.0243(6) Uani 1 1 d . . . . .
H7 H 0.685633 0.740032 0.299997 0.029 Uiso 1 1 calc R U . . .
C00F C 0.4793(2) 0.77398(19) 0.25659(13) 0.0214(6) Uani 1 1 d . . . . .
C00G C 1.0392(2) 0.6556(2) 0.40315(14) 0.0241(6) Uani 1 1 d . . . . .
C00H C 0.4101(2) 0.63809(19) 0.32978(14) 0.0215(6) Uani 1 1 d . . . . .
C00I C 0.6786(2) 0.55198(19) 0.43080(14) 0.0242(6) Uani 1 1 d . . . . .
C00J C 0.5800(2) 0.44821(19) 0.38430(14) 0.0245(6) Uani 1 1 d . . . . .
C00K C 0.7682(2) 0.59142(19) 0.43669(14) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.838272 0.569447 0.426224 0.030 Uiso 1 1 calc R U . . .
C00L C 0.6291(2) 0.67817(19) 0.46897(14) 0.0219(6) Uani 1 1 d . . . . .
C00M C 0.6682(3) 0.4690(2) 0.40977(16) 0.0279(7) Uani 1 1 d . . . . .
C00N C 1.0696(2) 0.57495(19) 0.43766(15) 0.0243(6) Uani 1 1 d . . . . .
H9 H 1.079897 0.570928 0.482317 0.029 Uiso 1 1 calc R U . . .
C00O C 0.6968(2) 0.64941(19) 0.17417(15) 0.0247(6) Uani 1 1 d . . . . .
C00P C 0.7460(2) 0.6685(2) 0.22411(15) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.816101 0.651183 0.231609 0.030 Uiso 1 1 calc R U . . .
C00Q C 1.0214(2) 0.6594(2) 0.33689(15) 0.0263(7) Uani 1 1 d . . . . .
C00R C 0.5711(2) 0.8061(2) 0.52836(14) 0.0259(7) Uani 1 1 d . . . . .
C00S C 0.7379(2) 0.6693(2) 0.46073(14) 0.0245(6) Uani 1 1 d . . . . .
H11 H 0.783658 0.708789 0.469745 0.029 Uiso 1 1 calc R U . . .
C00T C 0.4646(3) 0.8623(2) 0.23548(15) 0.0279(7) Uani 1 1 d . . . . .
H12 H 0.519085 0.891907 0.206964 0.033 Uiso 1 1 calc R U . . .
C00U C 1.0851(2) 0.5009(2) 0.40908(17) 0.0307(7) Uani 1 1 d . . . . .
H13 H 1.104845 0.446989 0.434068 0.037 Uiso 1 1 calc R U . . .
C00V C 0.5777(3) 0.3655(2) 0.36800(16) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.517730 0.351173 0.351487 0.033 Uiso 1 1 calc R U . . .
C00W C 0.7364(2) 0.5992(2) 0.12167(15) 0.0268(7) Uani 1 1 d . . . . .
C00X C 0.5532(2) 0.7496(2) 0.48581(14) 0.0249(6) Uani 1 1 d . . . . .
C00Y C 0.9802(2) 0.7393(2) 0.29806(15) 0.0261(7) Uani 1 1 d . . . . .
C00Z C 0.3341(2) 0.5855(2) 0.36648(16) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.260825 0.600155 0.372684 0.033 Uiso 1 1 calc R U . . .
C010 C 0.7645(2) 0.90337(19) 0.28763(14) 0.0237(6) Uani 1 1 d . . . . .
C011 C 0.8627(2) 0.8509(2) 0.27446(15) 0.0255(6) Uani 1 1 d . . . . .
C012 C 0.6638(3) 0.7953(2) 0.56422(15) 0.0265(7) Uani 1 1 d . . . . .
C013 C 0.3064(3) 0.8754(2) 0.10189(16) 0.0316(7) Uani 1 1 d . . . . .
C014 C 0.7133(3) 0.95554(19) 0.23784(14) 0.0258(7) Uani 1 1 d . . . . .
C015 C 0.4985(3) 0.8750(2) 0.53725(16) 0.0301(7) Uani 1 1 d . . . . .
H16 H 0.511111 0.914039 0.565010 0.036 Uiso 1 1 calc R U . . .
C016 C 0.3052(2) 0.7763(2) 0.31687(15) 0.0284(7) Uani 1 1 d . . . . .
H17 H 0.249348 0.747021 0.344281 0.034 Uiso 1 1 calc R U . . .
C017 C 0.8221(3) 0.8256(2) 0.61089(15) 0.0283(7) Uani 1 1 d . . . . .
C018 C 0.2925(3) 0.8644(2) 0.29515(16) 0.0315(7) Uani 1 1 d . . . . .
H18 H 0.228429 0.895099 0.307921 0.038 Uiso 1 1 calc R U . . .
C019 C 0.4113(3) 0.8972(2) 0.08078(15) 0.0308(7) Uani 1 1 d . . . . .
C01A C 0.3842(2) 0.5066(2) 0.39295(15) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.351003 0.459159 0.420467 0.032 Uiso 1 1 calc R U . . .
C01B C 0.6758(3) 0.5417(2) 0.09962(15) 0.0286(7) Uani 1 1 d . . . . .
C01C C 0.6959(3) 0.7288(2) 0.60949(15) 0.0292(7) Uani 1 1 d . . . . .
H20 H 0.661847 0.675933 0.622047 0.035 Uiso 1 1 calc R U . . .
C01D C 0.7744(3) 0.7994(2) -0.00179(15) 0.0329(8) Uani 1 1 d . . . . .
C01E C 0.4348(3) 0.4799(2) 0.21785(15) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.403738 0.462253 0.261821 0.036 Uiso 1 1 calc R U . . .
C01F C 0.9459(2) 0.8578(2) 0.22488(15) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.952677 0.901918 0.187338 0.033 Uiso 1 1 calc R U . . .
C01G C 0.2679(3) 0.4799(2) 0.16692(15) 0.0294(7) Uani 1 1 d . . . . .
C01H C 1.0197(2) 0.8322(2) 0.51843(16) 0.0273(7) Uani 1 1 d . . . . .
C01I C 0.9149(3) 0.8660(2) 0.62414(17) 0.0321(7) Uani 1 1 d . . . . .
C01J C 0.7191(3) 0.9034(2) 0.35279(15) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.751131 0.867280 0.386836 0.034 Uiso 1 1 calc R U . . .
C01K C 0.4351(3) 0.9827(2) 0.08295(15) 0.0336(8) Uani 1 1 d . . . . .
H24 H 0.505136 0.999133 0.069548 0.040 Uiso 1 1 calc R U . . .
C01L C 0.3801(3) 0.4931(2) 0.16531(15) 0.0275(7) Uani 1 1 d . . . . .
C01M C 1.0318(2) 0.7336(2) 0.43476(15) 0.0250(6) Uani 1 1 d . . . . .
C01N C 0.5419(3) 0.4951(2) 0.20041(15) 0.0300(7) Uani 1 1 d . . . . .
H25 H 0.590083 0.488346 0.231606 0.036 Uiso 1 1 calc R U . . .
C01O C 0.3729(3) 0.9083(2) 0.25481(16) 0.0314(7) Uani 1 1 d . . . . .
H26 H 0.364987 0.969138 0.240715 0.038 Uiso 1 1 calc R U . . .
C01P C 0.4937(3) 0.8368(2) 0.05494(15) 0.0320(8) Uani 1 1 d . . . . .
C01Q C 1.0198(3) 0.7877(2) 0.23953(15) 0.0307(7) Uani 1 1 d . . . . .
H27 H 1.084663 0.776182 0.213689 0.037 Uiso 1 1 calc R U . . .
C01R C 0.2315(3) 0.9373(2) 0.12280(16) 0.0357(8) Uani 1 1 d . . . . .
H28 H 0.161133 0.922013 0.136647 0.043 Uiso 1 1 calc R U . . .
C01S C 0.2576(3) 1.0211(2) 0.12380(17) 0.0361(8) Uani 1 1 d . . . . .
H29 H 0.205582 1.062763 0.138014 0.043 Uiso 1 1 calc R U . . .
C01T C 1.0493(2) 0.8179(2) 0.40816(16) 0.0302(7) Uani 1 1 d . . . . .
H30 H 1.063149 0.837496 0.362191 0.036 Uiso 1 1 calc R U . . .
C01U C 0.7856(3) 0.7467(2) 0.63601(15) 0.0308(7) Uani 1 1 d . . . . .
H31 H 0.817046 0.706960 0.668423 0.037 Uiso 1 1 calc R U . . .
C01V C 0.1934(3) 0.5449(2) 0.14569(16) 0.0288(7) Uani 1 1 d . . . . .
C01W C 0.4613(3) 0.7640(2) 0.45620(16) 0.0336(8) Uani 1 1 d . . . . .
H32 H 0.447837 0.725765 0.428087 0.040 Uiso 1 1 calc R U . . .
C01X C 1.0080(3) 0.8693(2) 0.58036(17) 0.0318(8) Uani 1 1 d . . . . .
C01Y C 0.6252(3) 1.0082(2) 0.25615(17) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.593077 1.045658 0.222795 0.043 Uiso 1 1 calc R U . . .
C01Z C 0.8398(3) 0.6096(2) 0.09127(16) 0.0319(7) Uani 1 1 d . . . . .
H34 H 0.881618 0.647340 0.106014 0.038 Uiso 1 1 calc R U . . .
C020 C 0.3597(3) 1.0433(2) 0.10399(16) 0.0353(8) Uani 1 1 d . . . . .
H35 H 0.378257 1.100413 0.104780 0.042 Uiso 1 1 calc R U . . .
C021 C 1.0450(3) 0.8734(2) 0.45564(17) 0.0319(7) Uani 1 1 d . . . . .
H36 H 1.058365 0.933149 0.444760 0.038 Uiso 1 1 calc R U . . .
C022 C 0.2689(3) 0.7899(2) 0.09964(16) 0.0334(8) Uani 1 1 d . . . . .
C023 C 0.7459(3) 0.9589(2) 0.16630(15) 0.0291(7) Uani 1 1 d . . . . .
C024 C 0.2346(3) 0.3963(2) 0.19145(17) 0.0380(8) Uani 1 1 d . . . . .
H37 H 0.284614 0.352017 0.206178 0.046 Uiso 1 1 calc R U . . .
C025 C 0.5705(3) 0.5206(2) 0.13432(16) 0.0275(7) Uani 1 1 d . . . . .
C026 C 1.0394(3) 0.5844(2) 0.30909(16) 0.0338(8) Uani 1 1 d . . . . .
H38 H 1.029287 0.587193 0.264524 0.041 Uiso 1 1 calc R U . . .
C027 C 0.7189(3) 0.5020(2) 0.04615(16) 0.0335(8) Uani 1 1 d . . . . .
H39 H 0.677133 0.465991 0.029556 0.040 Uiso 1 1 calc R U . . .
C028 C 0.2185(3) 0.6361(2) 0.11943(16) 0.0330(8) Uani 1 1 d . . . . .
C029 C 0.8371(3) 0.8519(2) 0.02274(15) 0.0349(8) Uani 1 1 d . . . . .
C02A C 0.6299(3) 0.9538(2) 0.36959(16) 0.0358(8) Uani 1 1 d . . . . .
H40 H 0.600459 0.951408 0.414308 0.043 Uiso 1 1 calc R U . . .
C02B C 0.3899(3) 0.8318(2) 0.46655(18) 0.0374(8) Uani 1 1 d . . . . .
H41 H 0.327920 0.839652 0.446035 0.045 Uiso 1 1 calc R U . . .
C02C C 0.5941(3) 0.7355(2) 0.00602(16) 0.0361(8) Uani 1 1 d . . . . .
H42 H 0.614572 0.685863 -0.014205 0.043 Uiso 1 1 calc R U . . .
C02D C 0.7979(3) 0.9115(2) 0.06957(15) 0.0326(8) Uani 1 1 d . . . . .
C02E C 0.6608(3) 0.7938(2) 0.01778(15) 0.0328(8) Uani 1 1 d . . . . .
C02F C 0.4912(3) 0.7622(2) 0.02899(16) 0.0359(8) Uani 1 1 d . . . . .
H43 H 0.429970 0.733615 0.026998 0.043 Uiso 1 1 calc R U . . .
C02G C 0.4084(3) 0.8888(2) 0.50704(17) 0.0354(8) Uani 1 1 d . . . . .
H44 H 0.360187 0.936532 0.513921 0.042 Uiso 1 1 calc R U . . .
C02H C 0.8219(3) 0.7524(3) -0.05061(17) 0.0405(9) Uani 1 1 d . . . . .
H45 H 0.780209 0.717295 -0.068132 0.049 Uiso 1 1 calc R U . . .
C02I C 0.6599(3) 0.3046(2) 0.37526(19) 0.0394(9) Uani 1 1 d . . . . .
H46 H 0.656410 0.248862 0.364073 0.047 Uiso 1 1 calc R U . . .
C02J C 1.0716(3) 0.5058(2) 0.34397(17) 0.0349(8) Uani 1 1 d . . . . .
H47 H 1.084315 0.455795 0.323366 0.042 Uiso 1 1 calc R U . . .
C02K C 0.7508(3) 0.4057(2) 0.4165(2) 0.0422(9) Uani 1 1 d . . . . .
H48 H 0.810835 0.418644 0.433647 0.051 Uiso 1 1 calc R U . . .
C02L C 0.5836(3) 1.0079(2) 0.32028(18) 0.0421(9) Uani 1 1 d . . . . .
H49 H 0.523505 1.044512 0.331046 0.051 Uiso 1 1 calc R U . . .
C02M C 0.8825(3) 0.5659(2) 0.04006(18) 0.0387(9) Uani 1 1 d . . . . .
H50 H 0.953665 0.571853 0.021344 0.046 Uiso 1 1 calc R U . . .
C02N C 0.0884(3) 0.5236(3) 0.15034(17) 0.0370(8) Uani 1 1 d . . . . .
H51 H 0.037248 0.567621 0.136866 0.044 Uiso 1 1 calc R U . . .
C02O C 0.0581(3) 0.4416(3) 0.17362(18) 0.0416(9) Uani 1 1 d . . . . .
H52 H -0.013031 0.428991 0.175336 0.050 Uiso 1 1 calc R U . . .
C02P C 0.1313(3) 0.3759(3) 0.19499(18) 0.0433(9) Uani 1 1 d . . . . .
H53 H 0.110734 0.318684 0.211540 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.9268(3) 0.7552(3) -0.07403(19) 0.0498(11) Uani 1 1 d . . . . .
H54 H 0.956811 0.721384 -0.106430 0.060 Uiso 1 1 calc R U . . .
C02R C 0.9087(3) 0.9028(3) 0.68140(19) 0.0465(10) Uani 1 1 d . . . . .
H55 H 0.845701 0.900460 0.711312 0.056 Uiso 1 1 calc R U . . .
C02S C 0.7495(4) 1.0287(2) 0.11737(18) 0.0512(11) Uani 1 1 d . . . . .
H56 H 0.733072 1.087358 0.122908 0.061 Uiso 1 1 calc R U . . .
C02T C 0.8207(3) 0.5137(3) 0.01669(18) 0.0422(9) Uani 1 1 d . . . . .
H57 H 0.848201 0.485864 -0.019674 0.051 Uiso 1 1 calc R U . . .
C02U C 1.0930(3) 0.9096(2) 0.5945(2) 0.0458(10) Uani 1 1 d . . . . .
H58 H 1.156649 0.912072 0.565251 0.055 Uiso 1 1 calc R U . . .
C02V C 0.9890(3) 0.8074(3) -0.0504(2) 0.0561(12) Uani 1 1 d . . . . .
H59 H 1.061305 0.810766 -0.067022 0.067 Uiso 1 1 calc R U . . .
C02W C 0.7815(4) 0.9994(3) 0.05734(18) 0.0543(12) Uani 1 1 d . . . . .
H60 H 0.790194 1.034717 0.015292 0.065 Uiso 1 1 calc R U . . .
C02X C 0.9438(3) 0.8545(3) -0.00234(19) 0.0510(11) Uani 1 1 d . . . . .
H61 H 0.986321 0.889846 0.014303 0.061 Uiso 1 1 calc R U . . .
C02Y C 0.7478(3) 0.3251(3) 0.3990(2) 0.0503(11) Uani 1 1 d . . . . .
H62 H 0.805725 0.284033 0.403162 0.060 Uiso 1 1 calc R U . . .
C02Z C 0.2063(4) 0.7722(3) 0.0566(2) 0.0531(12) Uani 1 1 d . . . . .
H63 H 0.184184 0.814610 0.022150 0.064 Uiso 1 1 calc R U . . .
C030 C 0.1777(4) 0.6864(3) 0.0676(2) 0.0528(12) Uani 1 1 d . . . . .
H64 H 0.134066 0.665205 0.041668 0.063 Uiso 1 1 calc R U . . .
C031 C 1.0837(4) 0.9460(3) 0.6519(2) 0.0575(12) Uani 1 1 d . . . . .
H65 H 1.141217 0.973791 0.661082 0.069 Uiso 1 1 calc R U . . .
C032 C 0.9928(4) 0.9422(3) 0.6949(2) 0.0573(12) Uani 1 1 d . . . . .
H66 H 0.987706 0.966636 0.733953 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4146(9) 0.1948(10) 0.2203(5) 0.065(3) Uani 0.666(7) 1 d D . P A 1
H79 H 0.354981 0.186262 0.198319 0.098 Uiso 0.666(7) 1 calc R U P A 1
H80 H 0.441329 0.138667 0.242283 0.098 Uiso 0.666(7) 1 calc R U P A 1
H81 H 0.391846 0.232943 0.252898 0.098 Uiso 0.666(7) 1 calc R U P A 1
C34 C 0.5015(7) 0.2362(6) 0.1693(4) 0.056(2) Uani 0.666(7) 1 d D . P A 1
H82 H 0.473057 0.292043 0.146585 0.068 Uiso 0.666(7) 1 calc R U P A 1
H83 H 0.522477 0.197887 0.135983 0.068 Uiso 0.666(7) 1 calc R U P A 1
C35 C 0.5993(5) 0.2526(4) 0.1984(3) 0.0536(19) Uani 0.666(7) 1 d D . P A 1
H84 H 0.579187 0.294104 0.229495 0.064 Uiso 0.666(7) 1 calc R U P A 1
H85 H 0.624881 0.197502 0.223721 0.064 Uiso 0.666(7) 1 calc R U P A 1
C36 C 0.8378(8) 0.2401(9) 0.2191(5) 0.091(4) Uani 0.666(7) 1 d D . P A 1
H86 H 0.895448 0.261383 0.236643 0.137 Uiso 0.666(7) 1 calc R U P A 1
H87 H 0.787425 0.214235 0.255571 0.137 Uiso 0.666(7) 1 calc R U P A 1
H88 H 0.865708 0.196402 0.191786 0.137 Uiso 0.666(7) 1 calc R U P A 1
C37 C 0.6889(6) 0.2884(4) 0.1470(3) 0.063(2) Uani 0.666(7) 1 d D . P A 1
H89 H 0.660890 0.338834 0.117721 0.076 Uiso 0.666(7) 1 calc R U P A 1
H90 H 0.715698 0.243422 0.119811 0.076 Uiso 0.666(7) 1 calc R U P A 1
C38 C 0.7822(10) 0.3168(7) 0.1769(7) 0.099(5) Uani 0.666(7) 1 d D . P A 1
H91 H 0.833885 0.343522 0.140805 0.118 Uiso 0.666(7) 1 calc R U P A 1
H92 H 0.755622 0.361352 0.204574 0.118 Uiso 0.666(7) 1 calc R U P A 1
O1 O 0.5378(10) 0.2404(7) 0.2583(5) 0.082(4) Uani 0.334(7) 1 d D . P A 2
C40 C 0.4939(15) 0.2314(11) 0.2117(9) 0.093(9) Uani 0.334(7) 1 d D . P A 2
C39 C 0.534(2) 0.2675(15) 0.1403(8) 0.094(8) Uani 0.334(7) 1 d D . P A 2
H67 H 0.487527 0.252864 0.111329 0.141 Uiso 0.334(7) 1 calc R U P A 2
H68 H 0.536409 0.330578 0.135146 0.141 Uiso 0.334(7) 1 calc R U P A 2
H69 H 0.605080 0.241989 0.128785 0.141 Uiso 0.334(7) 1 calc R U P A 2
C41 C 0.398(2) 0.179(2) 0.2225(15) 0.125(15) Uani 0.334(7) 1 d D . P A 2
H70 H 0.373600 0.178248 0.180229 0.187 Uiso 0.334(7) 1 calc R U P A 2
H71 H 0.416650 0.118915 0.242414 0.187 Uiso 0.334(7) 1 calc R U P A 2
H72 H 0.342665 0.204077 0.251822 0.187 Uiso 0.334(7) 1 calc R U P A 2
O2 O 0.7967(14) 0.2659(11) 0.1298(8) 0.148(8) Uani 0.334(7) 1 d D . P A 2
C43 C 0.7859(17) 0.3573(11) 0.2117(10) 0.116(10) Uani 0.334(7) 1 d D . P A 2
H73 H 0.796801 0.348846 0.257941 0.174 Uiso 0.334(7) 1 calc R U P A 2
H74 H 0.834534 0.398899 0.185766 0.174 Uiso 0.334(7) 1 calc R U P A 2
H75 H 0.713612 0.379653 0.207428 0.174 Uiso 0.334(7) 1 calc R U P A 2
C42 C 0.836(3) 0.1931(16) 0.2369(13) 0.25(3) Uani 0.334(7) 1 d D . P A 2
H76 H 0.838186 0.212584 0.278792 0.376 Uiso 0.334(7) 1 calc R U P A 2
H77 H 0.783470 0.149532 0.242967 0.376 Uiso 0.334(7) 1 calc R U P A 2
H78 H 0.904766 0.167526 0.221467 0.376 Uiso 0.334(7) 1 calc R U P A 2
C44 C 0.8059(17) 0.2701(13) 0.1862(8) 0.092(10) Uani 0.334(7) 1 d D . P A 2
 
 
_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
S001 C028 1.724(3) . ?
S001 C022 1.731(3) . ?
S002 C01H 1.729(3) . ?
S002 C01M 1.735(3) . ?
S003 C025 1.731(3) . ?
S003 C01L 1.734(3) . ?
S004 C017 1.724(3) . ?
S004 C012 1.726(3) . ?
N005 C00D 1.367(4) . ?
N005 C00H 1.376(3) . ?
N006 C00L 1.370(4) . ?
N006 C00I 1.379(4) . ?
N007 C02D 1.378(4) . ?
N007 C023 1.382(4) . ?
N008 C00Y 1.368(4) . ?
N008 C011 1.380(4) . ?
N009 C00B 1.370(4) . ?
N009 C00O 1.383(4) . ?
N00A C01P 1.378(5) . ?
N00A C02E 1.380(4) . ?
C00B C00E 1.368(4) . ?
C00B C00F 1.488(4) . ?
C00C C00F 1.406(4) . ?
C00C C016 1.406(4) . ?
C00C C00H 1.468(4) . ?
C00D C01A 1.377(4) . ?
C00D C00J 1.482(4) . ?
C00E C00P 1.415(4) . ?
C00F C00T 1.385(4) . ?
C00G C00N 1.399(4) . ?
C00G C00Q 1.423(4) . ?
C00G C01M 1.478(4) . ?
C00H C00Z 1.389(4) . ?
C00I C00K 1.387(4) . ?
C00I C00M 1.466(4) . ?
C00J C00V 1.401(4) . ?
C00J C00M 1.407(4) . ?
C00K C00S 1.405(4) . ?
C00L C00S 1.389(4) . ?
C00L C00X 1.481(4) . ?
C00M C02K 1.402(4) . ?
C00N C00U 1.383(4) . ?
C00O C00P 1.382(4) . ?
C00O C00W 1.466(4) . ?
C00Q C026 1.387(4) . ?
C00Q C00Y 1.474(4) . ?
C00R C015 1.391(4) . ?
C00R C00X 1.412(4) . ?
C00R C012 1.484(4) . ?
C00T C01O 1.381(4) . ?
C00U C02J 1.381(5) . ?
C00V C02I 1.375(4) . ?
C00W C01Z 1.403(5) . ?
C00W C01B 1.414(5) . ?
C00X C01W 1.400(4) . ?
C00Y C01Q 1.375(4) . ?
C00Z C01A 1.410(4) . ?
C010 C01J 1.399(4) . ?
C010 C014 1.413(4) . ?
C010 C011 1.472(4) . ?
C011 C01F 1.376(4) . ?
C012 C01C 1.361(4) . ?
C013 C01R 1.392(4) . ?
C013 C019 1.414(5) . ?
C013 C022 1.475(5) . ?
C014 C01Y 1.397(4) . ?
C014 C023 1.483(4) . ?
C015 C02G 1.385(4) . ?
C016 C018 1.383(4) . ?
C017 C01U 1.353(5) . ?
C017 C01I 1.483(5) . ?
C018 C01O 1.388(5) . ?
C019 C01K 1.412(5) . ?
C019 C01P 1.471(4) . ?
C01B C027 1.394(4) . ?
C01B C025 1.479(5) . ?
C01C C01U 1.421(5) . ?
C01D C02H 1.400(4) . ?
C01D C029 1.404(5) . ?
C01D C02E 1.471(5) . ?
C01E C01L 1.365(4) . ?
C01E C01N 1.408(5) . ?
C01F C01Q 1.417(4) . ?
C01G C024 1.402(5) . ?
C01G C01V 1.402(4) . ?
C01G C01L 1.476(5) . ?
C01H C021 1.363(5) . ?
C01H C01X 1.490(5) . ?
C01I C01X 1.399(5) . ?
C01I C02R 1.403(5) . ?
C01J C02A 1.380(4) . ?
C01K C020 1.383(5) . ?
C01M C01T 1.368(4) . ?
C01N C025 1.372(4) . ?
C01P C02F 1.377(5) . ?
C01R C01S 1.389(5) . ?
C01S C020 1.378(5) . ?
C01T C021 1.420(5) . ?
C01V C02N 1.410(5) . ?
C01V C028 1.486(5) . ?
C01W C02B 1.373(4) . ?
C01X C02U 1.401(5) . ?
C01Y C02L 1.366(5) . ?
C01Z C02M 1.391(4) . ?
C022 C02Z 1.367(5) . ?
C023 C02S 1.360(5) . ?
C024 C02P 1.386(5) . ?
C026 C02J 1.384(5) . ?
C027 C02T 1.382(5) . ?
C028 C030 1.367(5) . ?
C029 C02X 1.402(6) . ?
C029 C02D 1.475(4) . ?
C02A C02L 1.388(5) . ?
C02B C02G 1.388(5) . ?
C02C C02E 1.381(5) . ?
C02C C02F 1.402(5) . ?
C02D C02W 1.363(5) . ?
C02H C02Q 1.374(6) . ?
C02I C02Y 1.383(5) . ?
C02K C02Y 1.380(5) . ?
C02M C02T 1.380(6) . ?
C02N C02O 1.363(6) . ?
C02O C02P 1.398(5) . ?
C02Q C02V 1.386(6) . ?
C02R C032 1.380(6) . ?
C02S C02W 1.403(5) . ?
C02U C031 1.398(6) . ?
C02V C02X 1.381(5) . ?
C02Z C030 1.398(6) . ?
C031 C032 1.369(7) . ?
C33 C34 1.533(12) . ?
C34 C35 1.536(10) . ?
C35 C37 1.531(9) . ?
C36 C38 1.553(13) . ?
C37 C38 1.563(12) . ?
O1 C40 1.227(13) . ?
C40 C41 1.514(16) . ?
C40 C39 1.530(16) . ?
O2 C44 1.213(15) . ?
C43 C44 1.541(16) . ?
C42 C44 1.524(17) . ?
 
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
C028 S001 C022 92.80(16) . . ?
C01H S002 C01M 92.62(15) . . ?
C025 S003 C01L 92.56(15) . . ?
C017 S004 C012 92.81(15) . . ?
C00D N005 C00H 111.3(3) . . ?
C00L N006 C00I 111.3(2) . . ?
C02D N007 C023 110.1(3) . . ?
C00Y N008 C011 110.3(3) . . ?
C00B N009 C00O 110.4(2) . . ?
C01P N00A C02E 111.0(3) . . ?
C00E C00B N009 107.2(2) . . ?
C00E C00B C00F 130.5(3) . . ?
N009 C00B C00F 122.1(2) . . ?
C00F C00C C016 118.1(3) . . ?
C00F C00C C00H 124.5(3) . . ?
C016 C00C C00H 117.3(3) . . ?
N005 C00D C01A 107.0(2) . . ?
N005 C00D C00J 121.4(3) . . ?
C01A C00D C00J 131.7(3) . . ?
C00B C00E C00P 108.2(3) . . ?
C00T C00F C00C 119.8(3) . . ?
C00T C00F C00B 117.9(3) . . ?
C00C C00F C00B 122.3(3) . . ?
C00N C00G C00Q 117.7(3) . . ?
C00N C00G C01M 119.8(3) . . ?
C00Q C00G C01M 122.4(3) . . ?
N005 C00H C00Z 105.7(2) . . ?
N005 C00H C00C 124.7(3) . . ?
C00Z C00H C00C 129.2(3) . . ?
N006 C00I C00K 105.9(3) . . ?
N006 C00I C00M 124.5(3) . . ?
C00K C00I C00M 129.7(3) . . ?
C00V C00J C00M 119.1(3) . . ?
C00V C00J C00D 117.8(3) . . ?
C00M C00J C00D 123.0(3) . . ?
C00I C00K C00S 108.5(3) . . ?
N006 C00L C00S 106.5(3) . . ?
N006 C00L C00X 120.3(3) . . ?
C00S C00L C00X 132.8(3) . . ?
C02K C00M C00J 117.8(3) . . ?
C02K C00M C00I 117.8(3) . . ?
C00J C00M C00I 124.4(3) . . ?
C00U C00N C00G 122.3(3) . . ?
C00P C00O N009 106.5(3) . . ?
C00P C00O C00W 130.0(3) . . ?
N009 C00O C00W 123.5(3) . . ?
C00O C00P C00E 107.7(3) . . ?
C026 C00Q C00G 118.7(3) . . ?
C026 C00Q C00Y 119.2(3) . . ?
C00G C00Q C00Y 122.1(3) . . ?
C015 C00R C00X 118.6(3) . . ?
C015 C00R C012 118.4(3) . . ?
C00X C00R C012 123.1(3) . . ?
C00L C00S C00K 107.8(3) . . ?
C01O C00T C00F 121.7(3) . . ?
C02J C00U C00N 119.6(3) . . ?
C02I C00V C00J 121.8(3) . . ?
C01Z C00W C01B 118.4(3) . . ?
C01Z C00W C00O 117.9(3) . . ?
C01B C00W C00O 123.7(3) . . ?
C01W C00X C00R 118.3(3) . . ?
C01W C00X C00L 118.6(3) . . ?
C00R C00X C00L 123.0(3) . . ?
N008 C00Y C01Q 107.6(3) . . ?
N008 C00Y C00Q 120.7(3) . . ?
C01Q C00Y C00Q 131.8(3) . . ?
C00H C00Z C01A 108.3(3) . . ?
C01J C010 C014 117.5(3) . . ?
C01J C010 C011 119.0(3) . . ?
C014 C010 C011 123.6(3) . . ?
C01F C011 N008 106.7(3) . . ?
C01F C011 C010 133.9(3) . . ?
N008 C011 C010 119.4(3) . . ?
C01C C012 C00R 130.5(3) . . ?
C01C C012 S004 110.3(2) . . ?
C00R C012 S004 119.1(2) . . ?
C01R C013 C019 120.2(3) . . ?
C01R C013 C022 116.7(3) . . ?
C019 C013 C022 123.1(3) . . ?
C01Y C014 C010 118.7(3) . . ?
C01Y C014 C023 116.4(3) . . ?
C010 C014 C023 124.9(3) . . ?
C02G C015 C00R 122.3(3) . . ?
C018 C016 C00C 121.0(3) . . ?
C01U C017 C01I 129.8(3) . . ?
C01U C017 S004 110.1(2) . . ?
C01I C017 S004 120.1(2) . . ?
C016 C018 C01O 120.4(3) . . ?
C01K C019 C013 117.0(3) . . ?
C01K C019 C01P 119.5(3) . . ?
C013 C019 C01P 123.5(3) . . ?
C00D C01A C00Z 107.7(3) . . ?
C027 C01B C00W 118.8(3) . . ?
C027 C01B C025 120.2(3) . . ?
C00W C01B C025 120.9(3) . . ?
C012 C01C C01U 112.9(3) . . ?
C02H C01D C029 118.0(3) . . ?
C02H C01D C02E 117.4(3) . . ?
C029 C01D C02E 124.5(3) . . ?
C01L C01E C01N 113.3(3) . . ?
C011 C01F C01Q 108.1(3) . . ?
C024 C01G C01V 118.4(3) . . ?
C024 C01G C01L 117.2(3) . . ?
C01V C01G C01L 124.5(3) . . ?
C021 C01H C01X 128.1(3) . . ?
C021 C01H S002 110.6(2) . . ?
C01X C01H S002 121.3(2) . . ?
C01X C01I C02R 119.3(3) . . ?
C01X C01I C017 121.5(3) . . ?
C02R C01I C017 119.2(3) . . ?
C02A C01J C010 122.7(3) . . ?
C020 C01K C019 122.0(3) . . ?
C01E C01L C01G 126.5(3) . . ?
C01E C01L S003 110.4(3) . . ?
C01G C01L S003 123.1(2) . . ?
C01T C01M C00G 130.3(3) . . ?
C01T C01M S002 109.9(2) . . ?
C00G C01M S002 119.7(2) . . ?
C025 C01N C01E 113.9(3) . . ?
C00T C01O C018 118.9(3) . . ?
C02F C01P N00A 106.2(3) . . ?
C02F C01P C019 133.0(3) . . ?
N00A C01P C019 120.7(3) . . ?
C00Y C01Q C01F 107.3(3) . . ?
C01S C01R C013 121.2(4) . . ?
C020 C01S C01R 119.4(3) . . ?
C01M C01T C021 113.7(3) . . ?
C017 C01U C01C 113.9(3) . . ?
C01G C01V C02N 118.7(3) . . ?
C01G C01V C028 123.6(3) . . ?
C02N C01V C028 117.7(3) . . ?
C02B C01W C00X 122.0(3) . . ?
C01I C01X C02U 119.3(3) . . ?
C01I C01X C01H 122.1(3) . . ?
C02U C01X C01H 118.6(3) . . ?
C02L C01Y C014 122.4(3) . . ?
C02M C01Z C00W 121.6(3) . . ?
C01S C020 C01K 120.2(3) . . ?
C01H C021 C01T 113.1(3) . . ?
C02Z C022 C013 126.0(3) . . ?
C02Z C022 S001 109.4(3) . . ?
C013 C022 S001 124.4(2) . . ?
C02S C023 N007 106.6(3) . . ?
C02S C023 C014 129.2(3) . . ?
N007 C023 C014 124.2(3) . . ?
C02P C024 C01G 122.4(3) . . ?
C01N C025 C01B 128.0(3) . . ?
C01N C025 S003 109.8(3) . . ?
C01B C025 S003 122.2(2) . . ?
C02J C026 C00Q 122.3(3) . . ?
C02T C027 C01B 121.7(3) . . ?
C030 C028 C01V 124.8(3) . . ?
C030 C028 S001 110.1(3) . . ?
C01V C028 S001 124.7(2) . . ?
C02X C029 C01D 118.8(3) . . ?
C02X C029 C02D 116.0(3) . . ?
C01D C029 C02D 124.9(3) . . ?
C01J C02A C02L 119.1(3) . . ?
C01W C02B C02G 119.9(3) . . ?
C02E C02C C02F 108.4(3) . . ?
C02W C02D N007 106.5(3) . . ?
C02W C02D C029 128.6(3) . . ?
N007 C02D C029 124.9(3) . . ?
N00A C02E C02C 106.0(3) . . ?
N00A C02E C01D 123.9(3) . . ?
C02C C02E C01D 129.9(3) . . ?
C01P C02F C02C 108.4(3) . . ?
C015 C02G C02B 118.9(3) . . ?
C02Q C02H C01D 122.2(4) . . ?
C00V C02I C02Y 119.5(3) . . ?
C00U C02J C026 119.2(3) . . ?
C02Y C02K C00M 122.2(3) . . ?
C01Y C02L C02A 119.5(3) . . ?
C02T C02M C01Z 119.4(3) . . ?
C02O C02N C01V 121.8(3) . . ?
C02N C02O C02P 120.3(4) . . ?
C024 C02P C02O 118.4(4) . . ?
C02H C02Q C02V 120.1(4) . . ?
C032 C02R C01I 120.9(4) . . ?
C023 C02S C02W 108.4(3) . . ?
C02M C02T C027 120.0(3) . . ?
C031 C02U C01X 119.8(4) . . ?
C02X C02V C02Q 118.7(4) . . ?
C02D C02W C02S 108.4(3) . . ?
C02V C02X C029 122.2(4) . . ?
C02K C02Y C02I 119.6(3) . . ?
C022 C02Z C030 114.2(3) . . ?
C028 C030 C02Z 113.4(3) . . ?
C032 C031 C02U 120.8(4) . . ?
C031 C032 C02R 119.8(4) . . ?
C33 C34 C35 114.0(8) . . ?
C37 C35 C34 114.0(6) . . ?
C35 C37 C38 114.0(7) . . ?
C36 C38 C37 112.7(8) . . ?
O1 C40 C41 120.4(17) . . ?
O1 C40 C39 123.2(15) . . ?
C41 C40 C39 116.3(13) . . ?
O2 C44 C42 124.6(16) . . ?
O2 C44 C43 120.4(16) . . ?
C42 C44 C43 115.1(14) . . ?
 
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
C00O N009 C00B C00E 0.0(3) . . . . ?
C00O N009 C00B C00F -176.5(3) . . . . ?
C00H N005 C00D C01A 0.8(3) . . . . ?
C00H N005 C00D C00J -178.6(3) . . . . ?
N009 C00B C00E C00P 0.5(3) . . . . ?
C00F C00B C00E C00P 176.7(3) . . . . ?
C016 C00C C00F C00T 2.0(4) . . . . ?
C00H C00C C00F C00T -173.5(3) . . . . ?
C016 C00C C00F C00B 180.0(3) . . . . ?
C00H C00C C00F C00B 4.4(4) . . . . ?
C00E C00B C00F C00T 88.1(4) . . . . ?
N009 C00B C00F C00T -96.2(3) . . . . ?
C00E C00B C00F C00C -89.9(4) . . . . ?
N009 C00B C00F C00C 85.8(4) . . . . ?
C00D N005 C00H C00Z -1.3(3) . . . . ?
C00D N005 C00H C00C 172.5(3) . . . . ?
C00F C00C C00H N005 15.2(5) . . . . ?
C016 C00C C00H N005 -160.4(3) . . . . ?
C00F C00C C00H C00Z -172.5(3) . . . . ?
C016 C00C C00H C00Z 11.9(5) . . . . ?
C00L N006 C00I C00K -0.4(3) . . . . ?
C00L N006 C00I C00M 178.5(3) . . . . ?
N005 C00D C00J C00V -123.8(3) . . . . ?
C01A C00D C00J C00V 57.1(5) . . . . ?
N005 C00D C00J C00M 54.2(4) . . . . ?
C01A C00D C00J C00M -125.0(4) . . . . ?
N006 C00I C00K C00S 0.6(3) . . . . ?
C00M C00I C00K C00S -178.1(3) . . . . ?
C00I N006 C00L C00S 0.0(3) . . . . ?
C00I N006 C00L C00X 174.0(3) . . . . ?
C00V C00J C00M C02K 1.1(5) . . . . ?
C00D C00J C00M C02K -176.8(3) . . . . ?
C00V C00J C00M C00I -177.8(3) . . . . ?
C00D C00J C00M C00I 4.3(5) . . . . ?
N006 C00I C00M C02K -154.7(3) . . . . ?
C00K C00I C00M C02K 23.8(5) . . . . ?
N006 C00I C00M C00J 24.2(5) . . . . ?
C00K C00I C00M C00J -157.3(3) . . . . ?
C00Q C00G C00N C00U 1.7(4) . . . . ?
C01M C00G C00N C00U -175.3(3) . . . . ?
C00B N009 C00O C00P -0.6(3) . . . . ?
C00B N009 C00O C00W 179.8(3) . . . . ?
N009 C00O C00P C00E 0.9(3) . . . . ?
C00W C00O C00P C00E -179.5(3) . . . . ?
C00B C00E C00P C00O -0.9(4) . . . . ?
C00N C00G C00Q C026 -2.8(4) . . . . ?
C01M C00G C00Q C026 174.1(3) . . . . ?
C00N C00G C00Q C00Y 174.4(3) . . . . ?
C01M C00G C00Q C00Y -8.7(5) . . . . ?
N006 C00L C00S C00K 0.4(3) . . . . ?
C00X C00L C00S C00K -172.6(3) . . . . ?
C00I C00K C00S C00L -0.6(3) . . . . ?
C00C C00F C00T C01O -0.2(4) . . . . ?
C00B C00F C00T C01O -178.2(3) . . . . ?
C00G C00N C00U C02J 0.8(5) . . . . ?
C00M C00J C00V C02I -1.0(5) . . . . ?
C00D C00J C00V C02I 177.0(3) . . . . ?
C00P C00O C00W C01Z -40.1(5) . . . . ?
N009 C00O C00W C01Z 139.5(3) . . . . ?
C00P C00O C00W C01B 140.6(3) . . . . ?
N009 C00O C00W C01B -39.8(5) . . . . ?
C015 C00R C00X C01W -2.0(5) . . . . ?
C012 C00R C00X C01W 177.9(3) . . . . ?
C015 C00R C00X C00L 175.3(3) . . . . ?
C012 C00R C00X C00L -4.8(5) . . . . ?
N006 C00L C00X C01W -28.6(4) . . . . ?
C00S C00L C00X C01W 143.6(3) . . . . ?
N006 C00L C00X C00R 154.0(3) . . . . ?
C00S C00L C00X C00R -33.7(5) . . . . ?
C011 N008 C00Y C01Q 0.4(4) . . . . ?
C011 N008 C00Y C00Q -179.2(3) . . . . ?
C026 C00Q C00Y N008 118.6(3) . . . . ?
C00G C00Q C00Y N008 -58.6(4) . . . . ?
C026 C00Q C00Y C01Q -60.8(5) . . . . ?
C00G C00Q C00Y C01Q 121.9(4) . . . . ?
N005 C00H C00Z C01A 1.2(3) . . . . ?
C00C C00H C00Z C01A -172.2(3) . . . . ?
C00Y N008 C011 C01F -0.5(3) . . . . ?
C00Y N008 C011 C010 -179.3(3) . . . . ?
C01J C010 C011 C01F -151.6(4) . . . . ?
C014 C010 C011 C01F 27.3(6) . . . . ?
C01J C010 C011 N008 26.9(4) . . . . ?
C014 C010 C011 N008 -154.1(3) . . . . ?
C015 C00R C012 C01C 119.0(4) . . . . ?
C00X C00R C012 C01C -60.9(5) . . . . ?
C015 C00R C012 S004 -56.9(4) . . . . ?
C00X C00R C012 S004 123.2(3) . . . . ?
C017 S004 C012 C01C -0.6(3) . . . . ?
C017 S004 C012 C00R 176.1(2) . . . . ?
C01J C010 C014 C01Y 4.2(5) . . . . ?
C011 C010 C014 C01Y -174.8(3) . . . . ?
C01J C010 C014 C023 -175.7(3) . . . . ?
C011 C010 C014 C023 5.4(5) . . . . ?
C00X C00R C015 C02G 1.5(5) . . . . ?
C012 C00R C015 C02G -178.4(3) . . . . ?
C00F C00C C016 C018 -2.1(4) . . . . ?
C00H C00C C016 C018 173.8(3) . . . . ?
C012 S004 C017 C01U 0.3(3) . . . . ?
C012 S004 C017 C01I 178.2(3) . . . . ?
C00C C016 C018 C01O 0.3(5) . . . . ?
C01R C013 C019 C01K 0.8(4) . . . . ?
C022 C013 C019 C01K 177.2(3) . . . . ?
C01R C013 C019 C01P -176.9(3) . . . . ?
C022 C013 C019 C01P -0.4(5) . . . . ?
N005 C00D C01A C00Z 0.0(3) . . . . ?
C00J C00D C01A C00Z 179.3(3) . . . . ?
C00H C00Z C01A C00D -0.8(4) . . . . ?
C01Z C00W C01B C027 -3.9(4) . . . . ?
C00O C00W C01B C027 175.4(3) . . . . ?
C01Z C00W C01B C025 173.2(3) . . . . ?
C00O C00W C01B C025 -7.5(4) . . . . ?
C00R C012 C01C C01U -175.4(3) . . . . ?
S004 C012 C01C C01U 0.7(3) . . . . ?
N008 C011 C01F C01Q 0.4(4) . . . . ?
C010 C011 C01F C01Q 179.0(3) . . . . ?
C01M S002 C01H C021 0.0(3) . . . . ?
C01M S002 C01H C01X -178.7(3) . . . . ?
C01U C017 C01I C01X 101.6(4) . . . . ?
S004 C017 C01I C01X -75.8(4) . . . . ?
C01U C017 C01I C02R -79.3(5) . . . . ?
S004 C017 C01I C02R 103.3(3) . . . . ?
C014 C010 C01J C02A -2.0(5) . . . . ?
C011 C010 C01J C02A 177.0(3) . . . . ?
C013 C019 C01K C020 -0.7(4) . . . . ?
C01P C019 C01K C020 177.1(3) . . . . ?
C01N C01E C01L C01G 177.8(3) . . . . ?
C01N C01E C01L S003 0.4(4) . . . . ?
C024 C01G C01L C01E -59.5(4) . . . . ?
C01V C01G C01L C01E 120.5(4) . . . . ?
C024 C01G C01L S003 117.6(3) . . . . ?
C01V C01G C01L S003 -62.4(4) . . . . ?
C025 S003 C01L C01E -0.7(3) . . . . ?
C025 S003 C01L C01G -178.2(3) . . . . ?
C00N C00G C01M C01T 147.9(3) . . . . ?
C00Q C00G C01M C01T -28.9(5) . . . . ?
C00N C00G C01M S002 -27.9(4) . . . . ?
C00Q C00G C01M S002 155.2(2) . . . . ?
C01H S002 C01M C01T -1.5(2) . . . . ?
C01H S002 C01M C00G 175.1(2) . . . . ?
C01L C01E C01N C025 0.3(4) . . . . ?
C00F C00T C01O C018 -1.6(5) . . . . ?
C016 C018 C01O C00T 1.5(5) . . . . ?
C02E N00A C01P C02F 1.3(3) . . . . ?
C02E N00A C01P C019 -174.4(3) . . . . ?
C01K C019 C01P C02F -157.9(3) . . . . ?
C013 C019 C01P C02F 19.7(5) . . . . ?
C01K C019 C01P N00A 16.4(4) . . . . ?
C013 C019 C01P N00A -166.0(3) . . . . ?
N008 C00Y C01Q C01F -0.1(4) . . . . ?
C00Q C00Y C01Q C01F 179.4(3) . . . . ?
C011 C01F C01Q C00Y -0.2(4) . . . . ?
C019 C013 C01R C01S -0.3(5) . . . . ?
C022 C013 C01R C01S -177.0(3) . . . . ?
C013 C01R C01S C020 -0.3(5) . . . . ?
C00G C01M C01T C021 -173.6(3) . . . . ?
S002 C01M C01T C021 2.6(3) . . . . ?
C01I C017 C01U C01C -177.5(3) . . . . ?
S004 C017 C01U C01C 0.1(4) . . . . ?
C012 C01C C01U C017 -0.5(4) . . . . ?
C024 C01G C01V C02N 0.4(5) . . . . ?
C01L C01G C01V C02N -179.6(3) . . . . ?
C024 C01G C01V C028 179.3(3) . . . . ?
C01L C01G C01V C028 -0.7(5) . . . . ?
C00R C00X C01W C02B 1.1(5) . . . . ?
C00L C00X C01W C02B -176.4(3) . . . . ?
C02R C01I C01X C02U -0.2(5) . . . . ?
C017 C01I C01X C02U 178.9(3) . . . . ?
C02R C01I C01X C01H -179.6(3) . . . . ?
C017 C01I C01X C01H -0.5(5) . . . . ?
C021 C01H C01X C01I 122.2(4) . . . . ?
S002 C01H C01X C01I -59.3(4) . . . . ?
C021 C01H C01X C02U -57.1(5) . . . . ?
S002 C01H C01X C02U 121.4(3) . . . . ?
C010 C014 C01Y C02L -3.4(5) . . . . ?
C023 C014 C01Y C02L 176.5(4) . . . . ?
C01B C00W C01Z C02M 0.8(5) . . . . ?
C00O C00W C01Z C02M -178.5(3) . . . . ?
C01R C01S C020 C01K 0.4(5) . . . . ?
C019 C01K C020 C01S 0.1(5) . . . . ?
C01X C01H C021 C01T -180.0(3) . . . . ?
S002 C01H C021 C01T 1.4(4) . . . . ?
C01M C01T C021 C01H -2.6(4) . . . . ?
C01R C013 C022 C02Z 69.4(5) . . . . ?
C019 C013 C022 C02Z -107.1(4) . . . . ?
C01R C013 C022 S001 -105.9(3) . . . . ?
C019 C013 C022 S001 77.5(4) . . . . ?
C028 S001 C022 C02Z 1.2(3) . . . . ?
C028 S001 C022 C013 177.2(3) . . . . ?
C02D N007 C023 C02S 2.6(4) . . . . ?
C02D N007 C023 C014 179.1(3) . . . . ?
C01Y C014 C023 C02S 41.1(6) . . . . ?
C010 C014 C023 C02S -139.0(4) . . . . ?
C01Y C014 C023 N007 -134.5(3) . . . . ?
C010 C014 C023 N007 45.4(5) . . . . ?
C01V C01G C024 C02P 0.4(5) . . . . ?
C01L C01G C024 C02P -179.6(3) . . . . ?
C01E C01N C025 C01B 179.9(3) . . . . ?
C01E C01N C025 S003 -0.9(4) . . . . ?
C027 C01B C025 C01N 127.9(4) . . . . ?
C00W C01B C025 C01N -49.1(5) . . . . ?
C027 C01B C025 S003 -51.2(4) . . . . ?
C00W C01B C025 S003 131.7(3) . . . . ?
C01L S003 C025 C01N 0.9(3) . . . . ?
C01L S003 C025 C01B -179.8(3) . . . . ?
C00G C00Q C026 C02J 1.6(5) . . . . ?
C00Y C00Q C026 C02J -175.8(3) . . . . ?
C00W C01B C027 C02T 3.6(5) . . . . ?
C025 C01B C027 C02T -173.6(3) . . . . ?
C01G C01V C028 C030 140.4(4) . . . . ?
C02N C01V C028 C030 -40.6(5) . . . . ?
C01G C01V C028 S001 -47.4(4) . . . . ?
C02N C01V C028 S001 131.5(3) . . . . ?
C022 S001 C028 C030 -1.4(3) . . . . ?
C022 S001 C028 C01V -174.5(3) . . . . ?
C02H C01D C029 C02X -0.3(5) . . . . ?
C02E C01D C029 C02X -177.0(3) . . . . ?
C02H C01D C029 C02D 174.2(3) . . . . ?
C02E C01D C029 C02D -2.5(5) . . . . ?
C010 C01J C02A C02L -1.1(5) . . . . ?
C00X C01W C02B C02G 0.5(6) . . . . ?
C023 N007 C02D C02W -2.7(4) . . . . ?
C023 N007 C02D C029 175.8(3) . . . . ?
C02X C029 C02D C02W 71.9(5) . . . . ?
C01D C029 C02D C02W -102.7(5) . . . . ?
C02X C029 C02D N007 -106.3(4) . . . . ?
C01D C029 C02D N007 79.1(4) . . . . ?
C01P N00A C02E C02C -1.2(3) . . . . ?
C01P N00A C02E C01D 174.0(3) . . . . ?
C02F C02C C02E N00A 0.7(4) . . . . ?
C02F C02C C02E C01D -174.2(3) . . . . ?
C02H C01D C02E N00A -158.9(3) . . . . ?
C029 C01D C02E N00A 17.7(5) . . . . ?
C02H C01D C02E C02C 15.2(5) . . . . ?
C029 C01D C02E C02C -168.2(3) . . . . ?
N00A C01P C02F C02C -0.8(3) . . . . ?
C019 C01P C02F C02C 174.2(3) . . . . ?
C02E C02C C02F C01P 0.0(4) . . . . ?
C00R C015 C02G C02B 0.1(6) . . . . ?
C01W C02B C02G C015 -1.1(6) . . . . ?
C029 C01D C02H C02Q 1.0(5) . . . . ?
C02E C01D C02H C02Q 177.9(3) . . . . ?
C00J C00V C02I C02Y -0.3(6) . . . . ?
C00N C00U C02J C026 -2.1(5) . . . . ?
C00Q C026 C02J C00U 1.0(5) . . . . ?
C00J C00M C02K C02Y 0.1(6) . . . . ?
C00I C00M C02K C02Y 179.1(4) . . . . ?
C014 C01Y C02L C02A 0.1(6) . . . . ?
C01J C02A C02L C01Y 2.1(6) . . . . ?
C00W C01Z C02M C02T 2.7(5) . . . . ?
C01G C01V C02N C02O -1.3(5) . . . . ?
C028 C01V C02N C02O 179.8(3) . . . . ?
C01V C02N C02O C02P 1.3(5) . . . . ?
C01G C024 C02P C02O -0.4(5) . . . . ?
C02N C02O C02P C024 -0.4(5) . . . . ?
C01D C02H C02Q C02V -1.5(6) . . . . ?
C01X C01I C02R C032 0.2(6) . . . . ?
C017 C01I C02R C032 -178.9(4) . . . . ?
N007 C023 C02S C02W -1.4(5) . . . . ?
C014 C023 C02S C02W -177.6(4) . . . . ?
C01Z C02M C02T C027 -3.1(5) . . . . ?
C01B C027 C02T C02M 0.0(5) . . . . ?
C01I C01X C02U C031 -0.2(5) . . . . ?
C01H C01X C02U C031 179.2(3) . . . . ?
C02H C02Q C02V C02X 1.3(7) . . . . ?
N007 C02D C02W C02S 1.8(5) . . . . ?
C029 C02D C02W C02S -176.7(4) . . . . ?
C023 C02S C02W C02D -0.2(5) . . . . ?
C02Q C02V C02X C029 -0.7(7) . . . . ?
C01D C029 C02X C02V 0.2(6) . . . . ?
C02D C029 C02X C02V -174.7(4) . . . . ?
C00M C02K C02Y C02I -1.4(7) . . . . ?
C00V C02I C02Y C02K 1.5(7) . . . . ?
C013 C022 C02Z C030 -176.6(4) . . . . ?
S001 C022 C02Z C030 -0.7(5) . . . . ?
C01V C028 C030 C02Z 174.4(4) . . . . ?
S001 C028 C030 C02Z 1.3(5) . . . . ?
C022 C02Z C030 C028 -0.4(6) . . . . ?
C01X C02U C031 C032 0.7(6) . . . . ?
C02U C031 C032 C02R -0.7(7) . . . . ?
C01I C02R C032 C031 0.3(7) . . . . ?
C33 C34 C35 C37 176.2(8) . . . . ?
C34 C35 C37 C38 172.1(7) . . . . ?
C35 C37 C38 C36 63.4(11) . . . . ?
 
_refine_diff_density_max    0.658
_refine_diff_density_min   -0.523
_refine_diff_density_rms    0.109



