
data_CB2204

_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C48 H56 N6 O4, 2(C7 H4 N O3 S), 2(C H4 O)'
_chemical_formula_sum
 'C64 H72 N8 O12 S2'
_chemical_formula_weight          1209.41

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'

_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+1/2, -z'

_cell_length_a                    10.8225(8)
_cell_length_b                    28.4373(16)
_cell_length_c                    10.9044(6)
_cell_angle_alpha                 90
_cell_angle_beta                  110.772(7)
_cell_angle_gamma                 90
_cell_volume                      3137.8(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     3023
_cell_measurement_theta_min       4.3270
_cell_measurement_theta_max       67.2910

_exptl_crystal_description        needles
_exptl_crystal_colour             Colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.280
_exptl_crystal_F_000              1280
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.375
_exptl_crystal_size_mid           0.092
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     1.324
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.770
_exptl_absorpt_correction_T_max   0.955
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  10.4115
_diffrn_reflns_number             18643
_diffrn_reflns_av_unetI/netI      0.1040
_diffrn_reflns_av_R_equivalents   0.0816
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        33
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          4.336
_diffrn_reflns_theta_max          74.049
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.962
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.962
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.938
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              11971
_reflns_number_gt                 7940
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.909
_reflns_Friedel_fraction_max      0.913
_reflns_Friedel_fraction_full     0.971

_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _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        'CrysAlisPro, Rigaku OD'
_computing_cell_refinement        'CrysAlisPro, Rigaku OD'
_computing_data_reduction         'CrysAlisPro, Rigaku OD'
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 2350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -0.03(3)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          11971
_refine_ls_number_parameters      751
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1005
_refine_ls_R_factor_gt            0.0692
_refine_ls_wR_factor_ref          0.1890
_refine_ls_wR_factor_gt           0.1578
_refine_ls_goodness_of_fit_ref    0.995
_refine_ls_restrained_S_all       0.995
_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
N1 N 0.6181(6) 0.5179(2) 0.3662(5) 0.0435(14) Uani 1 1 d . . . . .
N2 N 0.6109(6) 0.4692(2) 0.3768(6) 0.0453(14) Uani 1 1 d . . . . .
C3 C 0.5157(7) 0.4464(3) 0.2883(7) 0.0416(16) Uani 1 1 d . . . . .
C4 C 0.4156(6) 0.4683(3) 0.1768(6) 0.0374(14) Uani 1 1 d . . . . .
C5 C 0.3104(8) 0.4430(3) 0.0849(7) 0.0523(19) Uani 1 1 d . . . . .
H5A H 0.301988 0.410055 0.093516 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2218(9) 0.4671(3) -0.0161(8) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.149929 0.450689 -0.077521 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2341(9) 0.5158(3) -0.0317(8) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.172812 0.531627 -0.104816 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3349(8) 0.5407(3) 0.0587(7) 0.0517(19) Uani 1 1 d . . . . .
H8A H 0.343592 0.573612 0.048826 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4249(7) 0.5164(3) 0.1665(7) 0.0402(15) Uani 1 1 d . . . . .
C10 C 0.5311(7) 0.5393(3) 0.2667(6) 0.0401(15) Uani 1 1 d . . . . .
O11 O 0.5060(5) 0.3994(2) 0.2937(5) 0.0449(12) Uani 1 1 d . . . . .
C12 C 0.6208(7) 0.3746(3) 0.3798(6) 0.0415(16) Uani 1 1 d . . . . .
H12A H 0.702590 0.392721 0.388183 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6120(7) 0.3676(3) 0.5146(6) 0.0424(15) Uani 1 1 d . . . . .
C14 C 0.4926(8) 0.3594(3) 0.5282(7) 0.0493(17) Uani 1 1 d . . . . .
H14A H 0.413759 0.360140 0.453131 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4858(9) 0.3501(3) 0.6527(8) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.401314 0.345095 0.658762 0.067 Uiso 1 1 calc R U . . .
N16 N 0.5917(7) 0.3478(3) 0.7619(6) 0.0507(15) Uani 1 1 d . . . . .
C17 C 0.7098(8) 0.3558(3) 0.7508(7) 0.0476(17) Uani 1 1 d . . . . .
C18 C 0.8244(9) 0.3542(3) 0.8693(8) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.814349 0.346679 0.950046 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9447(9) 0.3633(4) 0.8672(7) 0.060(2) Uani 1 1 d . . . . .
H19A H 1.019053 0.361926 0.946472 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9632(8) 0.3750(3) 0.7484(8) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.8552(8) 0.3761(3) 0.6299(7) 0.0494(18) Uani 1 1 d . . . . .
H21A H 0.867863 0.383047 0.549998 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7285(7) 0.3669(3) 0.6308(6) 0.0440(16) Uani 1 1 d . . . . .
O23 O 1.0905(6) 0.3844(3) 0.7594(5) 0.0689(18) Uani 1 1 d . . . . .
C24 C 1.1117(10) 0.4014(6) 0.6462(10) 0.098(4) Uani 1 1 d . . . . .
H24A H 1.099035 0.375724 0.582884 0.147 Uiso 1 1 calc R U . . .
H24B H 1.202073 0.413516 0.670949 0.147 Uiso 1 1 calc R U . . .
H24C H 1.048735 0.426683 0.606399 0.147 Uiso 1 1 calc R U . . .
C25 C 0.6246(7) 0.3265(3) 0.3171(6) 0.0406(15) Uani 1 1 d . . . . .
H25A H 0.697116 0.308184 0.382720 0.049 Uiso 1 1 calc R U . . .
N26 N 0.6592(5) 0.32942(18) 0.1949(6) 0.0452(14) Uani 1 1 d D . . . .
H26 H 0.7192(6) 0.3516(2) 0.1971(19) 0.07(3) Uiso 1 1 d D . . . .
C27 C 0.7243(9) 0.2848(3) 0.1814(8) 0.0554(19) Uani 1 1 d . . . . .
H27A H 0.812874 0.282502 0.250634 0.066 Uiso 1 1 calc R U . . .
H27B H 0.734807 0.283484 0.094873 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6361(8) 0.2440(3) 0.1944(9) 0.0554(19) Uani 1 1 d . . . . .
H28A H 0.633492 0.218903 0.130716 0.066 Uiso 1 1 calc R U . . .
H28B H 0.672059 0.230548 0.283856 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4974(8) 0.2631(3) 0.1678(8) 0.0517(18) Uani 1 1 d . . . . .
H29A H 0.433824 0.236625 0.158686 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4995(8) 0.2958(3) 0.2811(7) 0.0456(17) Uani 1 1 d . . . . .
H30A H 0.500757 0.276917 0.357915 0.055 Uiso 1 1 calc R U . . .
H30B H 0.419600 0.315862 0.253772 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5389(8) 0.3371(3) 0.0714(7) 0.0514(18) Uani 1 1 d . . . . .
H31A H 0.484950 0.363252 0.085194 0.062 Uiso 1 1 calc R U . . .
H31B H 0.567535 0.345528 -0.002501 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4567(8) 0.2923(3) 0.0387(8) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.482599 0.274152 -0.027041 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3122(9) 0.3042(4) -0.0221(9) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.300861 0.329354 -0.087904 0.080 Uiso 1 1 calc R U . . .
H33B H 0.281242 0.316517 0.046806 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2249(10) 0.2615(4) -0.0896(11) 0.092(4) Uani 1 1 d . . . . .
H34A H 0.252806 0.249737 -0.160234 0.137 Uiso 1 1 calc R U . . .
H34B H 0.132201 0.271281 -0.126162 0.137 Uiso 1 1 calc R U . . .
H34C H 0.234783 0.236483 -0.024930 0.137 Uiso 1 1 calc R U . . .
O35 O 0.5350(5) 0.5868(2) 0.2559(4) 0.0420(11) Uani 1 1 d . . . . .
C36 C 0.6141(8) 0.6130(3) 0.3711(6) 0.0427(16) Uani 1 1 d . . . . .
H36A H 0.623229 0.594389 0.451625 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7504(7) 0.6230(3) 0.3664(7) 0.0424(15) Uani 1 1 d . . . . .
C38 C 0.7656(8) 0.6358(3) 0.2519(7) 0.0489(18) Uani 1 1 d . . . . .
H38A H 0.690793 0.636790 0.172988 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8913(9) 0.6474(4) 0.2501(8) 0.061(2) Uani 1 1 d . . . . .
H39A H 0.897588 0.656238 0.168520 0.074 Uiso 1 1 calc R U . . .
N40 N 1.0005(7) 0.6470(3) 0.3537(7) 0.066(2) Uani 1 1 d . . . . .
C41 C 0.9877(7) 0.6335(3) 0.4702(8) 0.0514(19) Uani 1 1 d . . . . .
C42 C 1.1058(8) 0.6328(3) 0.5832(8) 0.057(2) Uani 1 1 d . . . . .
H42A H 1.187329 0.642024 0.575951 0.068 Uiso 1 1 calc R U . . .
C43 C 1.1020(8) 0.6190(4) 0.7005(8) 0.062(2) Uani 1 1 d . . . . .
H43A H 1.181276 0.618392 0.775000 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9839(9) 0.6057(4) 0.7135(8) 0.059(2) Uani 1 1 d . . . . .
C45 C 0.8680(8) 0.6064(3) 0.6070(8) 0.0521(19) Uani 1 1 d . . . . .
H45A H 0.787672 0.596942 0.616580 0.063 Uiso 1 1 calc R U . . .
C46 C 0.8680(7) 0.6211(3) 0.4830(7) 0.0459(16) Uani 1 1 d . . . . .
O47 O 0.9953(6) 0.5913(3) 0.8366(6) 0.0756(19) Uani 1 1 d . . . . .
C48 C 0.8795(11) 0.5774(5) 0.8582(9) 0.091(4) Uani 1 1 d . . . . .
H48A H 0.836473 0.551895 0.797762 0.137 Uiso 1 1 calc R U . . .
H48B H 0.819070 0.604229 0.843128 0.137 Uiso 1 1 calc R U . . .
H48C H 0.902615 0.566451 0.948835 0.137 Uiso 1 1 calc R U . . .
C49 C 0.5409(7) 0.6593(3) 0.3726(6) 0.0403(15) Uani 1 1 d . . . . .
H49A H 0.603110 0.679071 0.443635 0.048 Uiso 1 1 calc R U . . .
N50 N 0.4210(6) 0.65207(2) 0.4088(4) 0.0424(13) Uani 1 1 d D . . . .
H50 H 0.4189(17) 0.6281(2) 0.4619(7) 0.05(2) Uiso 1 1 d D . . . .
C51 C 0.3942(9) 0.6965(3) 0.4688(8) 0.0540(19) Uani 1 1 d . . . . .
H51A H 0.461874 0.700972 0.557049 0.065 Uiso 1 1 calc R U . . .
H51B H 0.306394 0.694713 0.477747 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3978(9) 0.7380(3) 0.3784(7) 0.0542(19) Uani 1 1 d . . . . .
H52A H 0.328184 0.761235 0.374257 0.065 Uiso 1 1 calc R U . . .
H52B H 0.484652 0.753984 0.412256 0.065 Uiso 1 1 calc R U . . .
C53 C 0.3740(9) 0.7175(3) 0.2419(8) 0.0516(19) Uani 1 1 d . . . . .
H53A H 0.356335 0.743382 0.175850 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4970(8) 0.6899(3) 0.2462(7) 0.0464(17) Uani 1 1 d . . . . .
H54A H 0.568657 0.711761 0.247817 0.056 Uiso 1 1 calc R U . . .
H54B H 0.476316 0.669580 0.167694 0.056 Uiso 1 1 calc R U . . .
C55 C 0.2996(7) 0.6405(3) 0.2913(7) 0.0486(17) Uani 1 1 d . . . . .
H55A H 0.228169 0.629167 0.320657 0.058 Uiso 1 1 calc R U . . .
H55B H 0.320376 0.615270 0.238983 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2544(9) 0.6847(3) 0.2072(7) 0.0540(19) Uani 1 1 d . . . . .
H56A H 0.185003 0.700514 0.233475 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1911(10) 0.6709(4) 0.0586(8) 0.068(2) Uani 1 1 d . . . . .
H57A H 0.262049 0.666205 0.022206 0.082 Uiso 1 1 calc R U . . .
H57B H 0.142550 0.640919 0.050373 0.082 Uiso 1 1 calc R U . . .
C58 C 0.0973(11) 0.7087(5) -0.0195(10) 0.085(3) Uani 1 1 d . . . . .
H58A H 0.079708 0.703979 -0.113233 0.128 Uiso 1 1 calc R U . . .
H58B H 0.137362 0.739688 0.007081 0.128 Uiso 1 1 calc R U . . .
H58C H 0.014211 0.706779 -0.002904 0.128 Uiso 1 1 calc R U . . .
S60 S 1.12077(19) 0.36458(15) 0.29492(19) 0.0507(4) Uani 1 1 d . . . . .
N61 N 0.9616(6) 0.3613(3) 0.2376(6) 0.0536(15) Uani 1 1 d . . . . .
C62 C 0.9092(7) 0.4035(3) 0.2426(7) 0.0454(17) Uani 1 1 d . . . . .
O62 O 0.7872(5) 0.4099(2) 0.2080(6) 0.0573(14) Uani 1 1 d . . . . .
C63 C 1.0052(8) 0.4421(3) 0.3000(8) 0.0516(18) Uani 1 1 d . . . . .
C64 C 0.9832(10) 0.4877(4) 0.3217(11) 0.074(3) Uani 1 1 d . . . . .
H64A H 0.896073 0.499528 0.300929 0.089 Uiso 1 1 calc R U . . .
C65 C 1.0922(12) 0.5165(4) 0.3752(13) 0.097(4) Uani 1 1 d . . . . .
H65A H 1.078855 0.548841 0.388294 0.116 Uiso 1 1 calc R U . . .
C66 C 1.2199(11) 0.4997(4) 0.4103(11) 0.082(3) Uani 1 1 d . . . . .
H66A H 1.292681 0.520287 0.448163 0.098 Uiso 1 1 calc R U . . .
C67 C 1.2412(9) 0.4534(4) 0.3904(9) 0.063(2) Uani 1 1 d . . . . .
H67A H 1.328442 0.441276 0.414510 0.075 Uiso 1 1 calc R U . . .
C68 C 1.1337(8) 0.4249(3) 0.3348(7) 0.0495(18) Uani 1 1 d . . . . .
O69 O 1.1761(6) 0.3544(3) 0.1963(6) 0.0679(16) Uani 1 1 d . . . . .
O70 O 1.1734(6) 0.3366(3) 0.4126(6) 0.0644(16) Uani 1 1 d . . . . .
S80 S 0.5459(2) 0.62397(15) 0.88034(17) 0.0532(5) Uani 1 1 d . . . . .
N81 N 0.4872(7) 0.6260(3) 0.7223(5) 0.0475(15) Uani 1 1 d . . . . .
C82 C 0.4868(8) 0.5833(3) 0.6735(7) 0.0456(17) Uani 1 1 d . . . . .
O82 O 0.4488(6) 0.5750(2) 0.5511(5) 0.0579(14) Uani 1 1 d . . . . .
C83 C 0.5392(8) 0.5452(3) 0.7706(7) 0.0457(17) Uani 1 1 d . . . . .
C84 C 0.5532(11) 0.4980(3) 0.7520(9) 0.073(3) Uani 1 1 d . . . . .
H84A H 0.526230 0.485278 0.665942 0.088 Uiso 1 1 calc R U . . .
C85 C 0.6075(12) 0.4692(3) 0.8614(10) 0.083(3) Uani 1 1 d . . . . .
H85A H 0.614770 0.436268 0.850417 0.099 Uiso 1 1 calc R U . . .
C86 C 0.6512(10) 0.4887(4) 0.9868(9) 0.071(3) Uani 1 1 d . . . . .
H86A H 0.689952 0.468769 1.060442 0.085 Uiso 1 1 calc R U . . .
C87 C 0.6398(9) 0.5354(3) 1.0066(8) 0.0542(19) Uani 1 1 d . . . . .
H87A H 0.670912 0.548386 1.092435 0.065 Uiso 1 1 calc R U . . .
C88 C 0.5804(8) 0.5640(3) 0.8959(7) 0.0491(18) Uani 1 1 d . . . . .
O89 O 0.4473(7) 0.6353(3) 0.9337(6) 0.0724(18) Uani 1 1 d . . . . .
O90 O 0.6652(7) 0.6513(2) 0.9285(6) 0.0708(18) 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
N1 C10 1.307(9) . ?
N1 N2 1.396(8) . ?
N2 C3 1.306(9) . ?
C3 O11 1.345(8) . ?
C3 C4 1.451(9) . ?
C4 C9 1.379(9) . ?
C4 C5 1.417(10) . ?
C5 C6 1.361(11) . ?
C6 C7 1.408(11) . ?
C7 C8 1.378(11) . ?
C8 C9 1.413(10) . ?
C9 C10 1.430(9) . ?
C10 O35 1.360(8) . ?
O11 C12 1.447(8) . ?
C12 C13 1.519(10) . ?
C12 C25 1.537(9) . ?
C13 C14 1.372(11) . ?
C13 C22 1.436(10) . ?
C14 C15 1.411(11) . ?
C15 N16 1.330(10) . ?
N16 C17 1.345(10) . ?
C17 C22 1.430(10) . ?
C17 C18 1.440(11) . ?
C18 C19 1.335(12) . ?
C19 C20 1.418(12) . ?
C20 O23 1.367(11) . ?
C20 C21 1.402(11) . ?
C21 C22 1.399(11) . ?
O23 C24 1.419(12) . ?
C25 N26 1.509(9) . ?
C25 C30 1.541(10) . ?
N26 C27 1.485(10) . ?
N26 C31 1.521(9) . ?
C27 C28 1.540(12) . ?
C28 C29 1.524(11) . ?
C29 C30 1.540(10) . ?
C29 C32 1.558(12) . ?
C31 C32 1.521(11) . ?
C32 C33 1.505(13) . ?
C33 C34 1.554(13) . ?
O35 C36 1.450(8) . ?
C36 C37 1.521(10) . ?
C36 C49 1.540(10) . ?
C37 C38 1.364(10) . ?
C37 C46 1.446(10) . ?
C38 C39 1.407(12) . ?
C39 N40 1.314(11) . ?
N40 C41 1.381(10) . ?
C41 C46 1.395(11) . ?
C41 C42 1.426(11) . ?
C42 C43 1.353(12) . ?
C43 C44 1.387(12) . ?
C44 O47 1.367(9) . ?
C44 C45 1.375(11) . ?
C45 C46 1.416(10) . ?
O47 C48 1.411(12) . ?
C49 N50 1.498(9) . ?
C49 C54 1.555(9) . ?
N50 C51 1.496(9) . ?
N50 C55 1.511(9) . ?
C51 C52 1.549(11) . ?
C52 C53 1.533(11) . ?
C53 C56 1.530(12) . ?
C53 C54 1.532(11) . ?
C55 C56 1.531(10) . ?
C56 C57 1.569(11) . ?
C57 C58 1.515(13) . ?
S60 O69 1.433(6) . ?
S60 O70 1.445(6) . ?
S60 N61 1.613(7) . ?
S60 C68 1.763(8) . ?
N61 C62 1.336(10) . ?
C62 O62 1.251(9) . ?
C62 C63 1.488(10) . ?
C63 C64 1.355(12) . ?
C63 C68 1.393(11) . ?
C64 C65 1.383(14) . ?
C65 C66 1.381(15) . ?
C66 C67 1.368(14) . ?
C67 C68 1.371(11) . ?
S80 O89 1.422(7) . ?
S80 O90 1.437(7) . ?
S80 N81 1.612(5) . ?
S80 C88 1.741(8) . ?
N81 C82 1.324(10) . ?
C82 O82 1.272(9) . ?
C82 C83 1.479(10) . ?
C83 C84 1.374(11) . ?
C83 C88 1.385(10) . ?
C84 C85 1.395(13) . ?
C85 C86 1.394(14) . ?
C86 C87 1.359(12) . ?
C87 C88 1.407(10) . ?

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
C10 N1 N2 119.0(6) . . ?
C3 N2 N1 118.9(6) . . ?
N2 C3 O11 120.8(6) . . ?
N2 C3 C4 124.5(6) . . ?
O11 C3 C4 114.6(6) . . ?
C9 C4 C5 120.6(6) . . ?
C9 C4 C3 116.0(6) . . ?
C5 C4 C3 123.3(6) . . ?
C6 C5 C4 118.4(7) . . ?
C5 C6 C7 121.5(8) . . ?
C8 C7 C6 120.3(8) . . ?
C7 C8 C9 118.8(7) . . ?
C4 C9 C8 120.3(7) . . ?
C4 C9 C10 116.8(6) . . ?
C8 C9 C10 122.9(6) . . ?
N1 C10 O35 119.9(6) . . ?
N1 C10 C9 124.8(6) . . ?
O35 C10 C9 115.3(6) . . ?
C3 O11 C12 116.8(5) . . ?
O11 C12 C13 111.0(6) . . ?
O11 C12 C25 107.3(5) . . ?
C13 C12 C25 109.5(5) . . ?
C14 C13 C22 117.9(7) . . ?
C14 C13 C12 120.7(6) . . ?
C22 C13 C12 121.3(7) . . ?
C13 C14 C15 120.6(7) . . ?
N16 C15 C14 123.3(8) . . ?
C15 N16 C17 117.1(7) . . ?
N16 C17 C22 124.6(7) . . ?
N16 C17 C18 117.3(7) . . ?
C22 C17 C18 118.1(8) . . ?
C19 C18 C17 121.0(8) . . ?
C18 C19 C20 121.0(7) . . ?
O23 C20 C21 124.2(8) . . ?
O23 C20 C19 115.5(7) . . ?
C21 C20 C19 120.4(8) . . ?
C22 C21 C20 119.2(7) . . ?
C21 C22 C17 120.3(6) . . ?
C21 C22 C13 123.2(7) . . ?
C17 C22 C13 116.5(7) . . ?
C20 O23 C24 117.4(7) . . ?
N26 C25 C12 113.4(5) . . ?
N26 C25 C30 106.1(5) . . ?
C12 C25 C30 117.3(6) . . ?
C27 N26 C25 108.4(5) . . ?
C27 N26 C31 108.8(6) . . ?
C25 N26 C31 112.8(5) . . ?
N26 C27 C28 107.6(6) . . ?
C29 C28 C27 108.4(6) . . ?
C28 C29 C30 109.2(6) . . ?
C28 C29 C32 107.8(7) . . ?
C30 C29 C32 108.8(6) . . ?
C29 C30 C25 107.9(6) . . ?
C32 C31 N26 109.5(6) . . ?
C33 C32 C31 110.2(7) . . ?
C33 C32 C29 115.7(7) . . ?
C31 C32 C29 106.3(6) . . ?
C32 C33 C34 113.3(8) . . ?
C10 O35 C36 117.6(5) . . ?
O35 C36 C37 110.4(6) . . ?
O35 C36 C49 107.5(6) . . ?
C37 C36 C49 110.5(6) . . ?
C38 C37 C46 117.4(7) . . ?
C38 C37 C36 120.9(6) . . ?
C46 C37 C36 121.7(6) . . ?
C37 C38 C39 120.4(7) . . ?
N40 C39 C38 124.4(8) . . ?
C39 N40 C41 116.1(7) . . ?
N40 C41 C46 124.1(7) . . ?
N40 C41 C42 116.5(7) . . ?
C46 C41 C42 119.4(7) . . ?
C43 C42 C41 120.1(8) . . ?
C42 C43 C44 121.0(8) . . ?
O47 C44 C45 124.8(8) . . ?
O47 C44 C43 114.7(7) . . ?
C45 C44 C43 120.5(8) . . ?
C44 C45 C46 120.1(8) . . ?
C41 C46 C45 119.0(7) . . ?
C41 C46 C37 117.5(7) . . ?
C45 C46 C37 123.5(7) . . ?
C44 O47 C48 118.2(7) . . ?
N50 C49 C36 112.5(5) . . ?
N50 C49 C54 106.8(5) . . ?
C36 C49 C54 117.7(6) . . ?
C51 N50 C49 108.7(5) . . ?
C51 N50 C55 108.0(6) . . ?
C49 N50 C55 112.3(5) . . ?
N50 C51 C52 108.3(6) . . ?
C53 C52 C51 107.0(6) . . ?
C56 C53 C54 110.2(6) . . ?
C56 C53 C52 107.9(7) . . ?
C54 C53 C52 108.7(7) . . ?
C53 C54 C49 107.6(6) . . ?
N50 C55 C56 109.0(6) . . ?
C53 C56 C55 106.8(6) . . ?
C53 C56 C57 115.4(7) . . ?
C55 C56 C57 110.1(7) . . ?
C58 C57 C56 111.3(8) . . ?
O69 S60 O70 114.6(4) . . ?
O69 S60 N61 111.8(4) . . ?
O70 S60 N61 110.1(4) . . ?
O69 S60 C68 111.3(4) . . ?
O70 S60 C68 110.2(4) . . ?
N61 S60 C68 97.6(4) . . ?
C62 N61 S60 110.1(5) . . ?
O62 C62 N61 122.4(7) . . ?
O62 C62 C63 121.7(7) . . ?
N61 C62 C63 115.8(7) . . ?
C64 C63 C68 120.6(8) . . ?
C64 C63 C62 129.8(8) . . ?
C68 C63 C62 109.6(7) . . ?
C63 C64 C65 117.6(9) . . ?
C66 C65 C64 122.2(10) . . ?
C67 C66 C65 119.8(10) . . ?
C66 C67 C68 118.3(9) . . ?
C67 C68 C63 121.4(8) . . ?
C67 C68 S60 131.7(7) . . ?
C63 C68 S60 106.9(6) . . ?
O89 S80 O90 115.8(4) . . ?
O89 S80 N81 111.2(4) . . ?
O90 S80 N81 109.5(4) . . ?
O89 S80 C88 110.4(4) . . ?
O90 S80 C88 111.1(4) . . ?
N81 S80 C88 97.4(3) . . ?
C82 N81 S80 110.0(5) . . ?
O82 C82 N81 123.0(7) . . ?
O82 C82 C83 121.0(7) . . ?
N81 C82 C83 115.9(6) . . ?
C84 C83 C88 120.6(7) . . ?
C84 C83 C82 130.0(7) . . ?
C88 C83 C82 109.4(6) . . ?
C83 C84 C85 118.9(8) . . ?
C86 C85 C84 119.9(9) . . ?
C87 C86 C85 121.8(8) . . ?
C86 C87 C88 117.9(8) . . ?
C83 C88 C87 120.8(7) . . ?
C83 C88 S80 107.3(5) . . ?
C87 C88 S80 131.8(6) . . ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
 _geom_hbond_publ_flag
N26 H26 N61  0.9000(2) 2.516(9) 3.266(8) 141.2(7) . yes
N26 H26 O62  0.9000(2) 1.799(8) 2.652(7) 157.2(11) . yes
N50 H50 N81  0.9000(2) 2.669(8) 3.319(7) 129.9(7) . yes
N50 H50 O82  0.9000(2) 1.762(8) 2.640(7) 164.2(15) . yes

_refine_diff_density_max    0.328
_refine_diff_density_min   -0.336
_refine_diff_density_rms    0.053




#===END
