####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_vk_sequence9
_audit_block_doi                 10.5517/ccdc.csd.cc2ddsqb
_database_code_depnum_ccdc_archive 'CCDC 2216832'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202311639 2023
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C85 H61 N14 O28 S), 0.5(C85 H61 Ca N14 O33 S), 3.25(O)'
_chemical_formula_sum            'C85 H61 Ca0.50 N14 O33.75 S'
_chemical_formula_weight         1870.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0200 0.0110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1820 0.2060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   48.390(10)
_cell_length_b                   21.957(4)
_cell_length_c                   41.0810(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.840(10)
_cell_angle_gamma                90
_cell_volume                     41058(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    54005
_cell_measurement_temperature    100.15(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      1.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15440
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            128613
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        28.549
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_min         1.362
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'EIGER2 X 9M (Dectris)'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9184
_diffrn_source                   'ESRF Grenoble, ID30B'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17018
_reflns_number_total             22650
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       MxCUBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2338
_refine_ls_number_reflns         22650
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1268
_refine_ls_restrained_S_all      1.892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3946
_refine_ls_wR_factor_ref         0.4216
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C90-C89
 1.54 with sigma of 0.02
 O91-C90
 1.23 with sigma of 0.02
 O92-C90
 1.43 with sigma of 0.02
 O21-C19
 1.43 with sigma of 0.02
 C20-C18
 1.54 with sigma of 0.02
 O22-C20
 1.23 with sigma of 0.02
 O23-C20
 1.43 with sigma of 0.02
 O22-C20 = O22-C19
 1.23 with sigma of 0.02
 C19-C18
 1.54 with sigma of 0.02
 C20-C18 \\sim C19-C18
 with sigma of 0.02
 O23-C20 \\sim O21-C19
 with sigma of 0.02
3. Restrained planarity
 C89, O92, C90, O91
 with sigma of 0.1
 C18, O22, O21, C19
 with sigma of 0.1
 C18, O22, O23, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(O22)
Uanis(C56) = Uanis(C57)
Uanis(C87) = Uanis(C89)
Uanis(C89) = Uanis(C90)
Uanis(O88) = Uanis(O92) = Uanis(O91)
Uanis(O55) = Uanis(O59) = Uanis(O58)
Uanis(C18) = Uanis(C20) = Uanis(C19)
Uanis(C47) = Uanis(C54)
5. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) O5(0.5) O23(0.5) C20(0.5)
 C19(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C289(H28A,H28B), C218(H21D,H21E), C255(H25A,H25B), C18(H18A,H18B), C18(H18C,
 H18D), C56(H56A,H56B), C89(H89A,H89B)
6.b Aromatic/amide H refined with riding coordinates:
 N43(H43), N62(H62), N26(H26), N77(H77), N204(H204), N95(H95), N110(H110),
 N278(H278), N261(H261), N241(H241), N310(H310), N224(H224), N295(H295), N4(H4),
  C29(H29), C28(H28), C64(H64), C45(H45), C46(H46), C53(H53), C104(H104),
 C37(H37), C71(H71), C99(H99), C235(H235), C79(H79), C80(H80), C81(H81),
 C86(H86), C65(H65), C112(H112), C272(H272), C97(H97), C252(H252), C113(H113),
 C264(H264), C243(H243), C244(H244), C98(H98), C206(H206), C263(H263),
 C229(H229), C286(H286), C114(H114), C230(H230), C280(H280), C207(H207),
 C15(H15), C312(H312), C119(H119), C215(H215), C297(H297), C6(H6), C062(H062),
 C299(H299), C304(H304), C7(H7), C298(H298), C281(H281), C319(H319), C313(H313),
  C314(H314)
6.c Naphthalene refined as free rotating group:
 C49(C44,C45,C46,C47,C48,N00O,C52,C53,C54), C78(C79,C80,C81,C82,C83,N84,C85,
 C86,C87)
6.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C249(H24A,H24B,H24C), C212(H21A,H21B,H21C), C12(H12A,
 H12B,H12C), C232(H23A,H23B,H23C), C269(H26A,H26B,H26C), C201(H20A,H20B,H20C),
 C51(H51A,H51B,H51C), C05S(H05A,H05B,H05C), C107(H10A,H10B,H10C), C40(H40A,H40B,
 H40C), C74(H74A,H74B,H74C), C1(H1A,H1B,H1C), C238(H23D,H23E,H23F), C275(H27A,
 H27B,H27C), C307(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S121 S 0.58534(6) 0.72600(14) 0.98917(9) 0.1557(9) Uani 1 1 d . . . . .
S321 S 0.56091(8) -0.08096(16) 0.71272(14) 0.1912(13) Uani 1 1 d . . . . .
O33 O 0.69426(8) 0.21428(18) 0.89085(9) 0.0840(10) Uani 1 1 d . . . . .
O004 O 0.73596(9) 0.51335(18) 0.93314(9) 0.0913(10) Uani 1 1 d . . . . .
O50 O 0.77619(8) 0.32351(18) 0.92787(9) 0.0901(10) Uani 1 1 d . . . . .
O231 O 0.66062(9) 0.5099(2) 0.84070(10) 0.1002(12) Uani 1 1 d . . . . .
O248 O 0.75230(9) 0.43776(19) 0.83603(10) 0.0948(11) Uani 1 1 d . . . . .
O268 O 0.74030(9) 0.2215(2) 0.81727(10) 0.0982(11) Uani 1 1 d . . . . .
O11 O 0.62179(10) 0.3452(2) 0.80573(11) 0.1056(12) Uani 1 1 d . . . . .
O211 O 0.62959(9) 0.35298(19) 0.89938(10) 0.0986(11) Uani 1 1 d . . . . .
O42 O 0.82432(10) 0.1286(2) 0.93638(11) 0.1041(12) Uani 1 1 d . . . . .
O39 O 0.74538(9) -0.03903(19) 0.90871(10) 0.0968(11) Uani 1 1 d . . . . .
O109 O 0.75856(10) 0.6657(2) 1.01438(11) 0.1032(12) Uani 1 1 d . . . . .
Ca00 Ca 0.54087(10) 0.2978(2) 0.58638(12) 0.2689(18) Uani 1 1 d . . . . .
O94 O 0.67502(11) 0.3252(2) 0.98038(12) 0.1111(13) Uani 1 1 d . . . . .
O277 O 0.66363(11) -0.0120(2) 0.80717(12) 0.1140(13) Uani 1 1 d . . . . .
N43 N 0.79608(11) 0.2139(2) 0.92778(12) 0.0898(13) Uani 1 1 d . . . . .
H43 H 0.777697 0.225741 0.922430 0.108 Uiso 1 1 calc R . . . .
O73 O 0.71574(10) 0.7837(2) 0.90790(11) 0.1090(13) Uani 1 1 d . . . . .
N35 N 0.74731(11) 0.1505(2) 0.91189(11) 0.0836(12) Uani 1 1 d . . . . .
O106 O 0.82527(10) 0.4805(2) 1.02468(11) 0.1101(13) Uani 1 1 d . . . . .
O240 O 0.77066(11) 0.6562(2) 0.83946(12) 0.1132(14) Uani 1 1 d . . . . .
N62 N 0.78862(11) 0.5376(2) 0.93479(11) 0.0917(13) Uani 1 1 d . . . . .
H62 H 0.780332 0.501357 0.931433 0.110 Uiso 1 1 calc R . . . .
O61 O 0.83353(10) 0.5838(2) 0.94929(12) 0.1157(14) Uani 1 1 d . . . . .
N26 N 0.64265(11) 0.1575(2) 0.87063(12) 0.0927(13) Uani 1 1 d . . . . .
H26 H 0.645388 0.196063 0.866676 0.111 Uiso 1 1 calc R . . . .
N270 N 0.71716(12) 0.1022(2) 0.81541(12) 0.0920(13) Uani 1 1 d . . . . .
O237 O 0.67762(13) 0.7770(2) 0.81963(13) 0.1252(15) Uani 1 1 d . . . . .
N284 N 0.64568(11) 0.1853(2) 0.75489(13) 0.0929(13) Uani 1 1 d . . . . .
N233 N 0.70181(14) 0.5938(2) 0.83498(12) 0.0978(14) Uani 1 1 d . . . . .
N69 N 0.69255(12) 0.6061(2) 0.92343(11) 0.0872(12) Uani 1 1 d . . . . .
O76 O 0.62355(12) 0.6757(2) 0.90884(14) 0.1277(16) Uani 1 1 d . . . . .
N77 N 0.63880(11) 0.5794(3) 0.92689(13) 0.0941(13) Uani 1 1 d . . . . .
H77 H 0.654093 0.554942 0.931995 0.113 Uiso 1 1 calc R . . . .
O274 O 0.77529(12) -0.0430(2) 0.83363(13) 0.1300(17) Uani 1 1 d . . . . .
N102 N 0.73648(10) 0.5116(2) 1.00553(11) 0.0862(12) Uani 1 1 d . . . . .
O294 O 0.66794(11) 0.3216(3) 0.72992(14) 0.1232(15) Uani 1 1 d . . . . .
N204 N 0.61275(11) 0.2610(3) 0.92554(13) 0.0987(14) Uani 1 1 d . . . . .
H204 H 0.630629 0.275864 0.930771 0.118 Uiso 1 1 calc R . . . .
O254 O 0.88392(11) 0.4504(2) 0.87037(13) 0.1241(15) Uani 1 1 d . . . . .
N250 N 0.80286(12) 0.3645(3) 0.84507(11) 0.0951(14) Uani 1 1 d . . . . .
N13 N 0.60325(10) 0.2365(3) 0.83286(12) 0.0935(13) Uani 1 1 d . . . . .
O223 O 0.56286(11) 0.5913(2) 0.82556(14) 0.1263(16) Uani 1 1 d . . . . .
N95 N 0.69725(12) 0.4193(2) 0.98925(12) 0.0937(14) Uani 1 1 d . . . . .
H95 H 0.693265 0.458104 0.990714 0.112 Uiso 1 1 calc R . . . .
N213 N 0.58825(11) 0.4464(2) 0.86136(13) 0.0975(14) Uani 1 1 d . . . . .
N110 N 0.71379(12) 0.6202(2) 1.00695(12) 0.0913(13) Uani 1 1 d . . . . .
H110 H 0.705685 0.583887 1.005233 0.110 Uiso 1 1 calc R . . . .
N278 N 0.65981(12) 0.0882(3) 0.79253(13) 0.0968(14) Uani 1 1 d . . . . .
H278 H 0.670764 0.119888 0.791976 0.116 Uiso 1 1 calc R . . . .
O25 O 0.60668(10) 0.0918(2) 0.87177(15) 0.1263(16) Uani 1 1 d . . . . .
N261 N 0.79733(12) 0.2420(3) 0.84048(12) 0.1000(14) Uani 1 1 d . . . . .
H261 H 0.783168 0.269060 0.836539 0.120 Uiso 1 1 calc R . . . .
N302 N 0.71868(13) 0.1268(4) 0.73616(13) 0.1056(16) Uani 1 1 d . . . . .
N117 N 0.66306(12) 0.5965(3) 1.01476(13) 0.1004(14) Uani 1 1 d . . . . .
N241 N 0.75687(12) 0.5571(3) 0.84323(12) 0.0984(14) Uani 1 1 d . . . . .
H241 H 0.741528 0.535630 0.843331 0.118 Uiso 1 1 calc R . . . .
O326 O 0.61596(15) 0.1546(3) 0.67080(14) 0.1385(18) Uani 1 1 d . . . . .
O126 O 0.66123(13) 0.4867(2) 1.04113(13) 0.1247(15) Uani 1 1 d . . . . .
N310 N 0.68936(15) 0.0194(3) 0.72802(13) 0.1115(18) Uani 1 1 d . . . . .
H310 H 0.681219 0.054769 0.720181 0.134 Uiso 1 1 calc R . . . .
N317 N 0.63267(14) 0.0467(3) 0.70262(14) 0.1107(16) Uani 1 1 d . . . . .
N224 N 0.60725(13) 0.5422(2) 0.83775(13) 0.1029(15) Uani 1 1 d . . . . .
H224 H 0.615541 0.506335 0.843744 0.124 Uiso 1 1 calc R . . . .
O309 O 0.73330(12) -0.0316(3) 0.74647(13) 0.1357(18) Uani 1 1 d . . . . .
O288 O 0.55985(11) 0.2497(3) 0.71627(15) 0.1325(17) Uani 1 1 d . . . . .
O217 O 0.49967(11) 0.4133(2) 0.84267(15) 0.1357(18) Uani 1 1 d . . . . .
N295 N 0.68671(14) 0.2262(3) 0.73235(13) 0.1014(15) Uani 1 1 d . . . . .
H295 H 0.680692 0.188119 0.729821 0.122 Uiso 1 1 calc R . . . .
O260 O 0.84624(13) 0.2338(3) 0.85177(17) 0.1435(19) Uani 1 1 d . . . . .
O01P O 0.63284(14) 0.4189(3) 0.73824(15) 0.1423(18) Uani 1 1 d . . . . .
O55 O 0.90194(15) 0.4023(4) 0.9583(3) 0.221(2) Uani 1 1 d . . . . .
N4 N 0.58437(13) 0.4231(3) 0.76768(14) 0.1105(16) Uani 1 1 d . . . . .
H4 H 0.601223 0.417254 0.764384 0.133 Uiso 1 1 calc R . . . .
C103 C 0.75496(15) 0.5566(3) 1.01236(14) 0.0882(16) Uani 1 1 d . . . . .
C36 C 0.77168(13) 0.1186(3) 0.91950(13) 0.0831(15) Uani 1 1 d . . . . .
O88 O 0.5712(2) 0.3881(5) 0.9731(3) 0.251(3) Uani 1 1 d . . . . .
C32 C 0.69474(13) 0.1526(3) 0.89358(13) 0.0814(15) Uani 1 1 d . . . . .
C41 C 0.80016(15) 0.1543(3) 0.92878(14) 0.0928(17) Uani 1 1 d . . . . .
C27 C 0.66793(13) 0.1219(3) 0.88328(13) 0.0854(15) Uani 1 1 d . . . . .
C266 C 0.74705(14) 0.1108(3) 0.82565(13) 0.0869(16) Uani 1 1 d . . . . .
O17 O 0.51349(10) 0.2173(3) 0.81278(14) 0.1377(18) Uani 1 1 d . . . . .
C63 C 0.76932(15) 0.5866(3) 0.93055(14) 0.0896(16) Uani 1 1 d . . . . .
O327 O 0.56960(13) 0.1381(3) 0.66821(15) 0.1437(19) Uani 1 1 d . . . . .
O306 O 0.80947(14) 0.1359(4) 0.75824(14) 0.166(3) Uani 1 1 d . . . . .
C31 C 0.72163(13) 0.1192(3) 0.90346(12) 0.0805(15) Uani 1 1 d . . . . .
C108 C 0.74295(16) 0.6203(3) 1.01155(15) 0.0974(18) Uani 1 1 d . . . . .
C116 C 0.66664(15) 0.6548(3) 1.00573(15) 0.0931(17) Uani 1 1 d . . . . .
C30 C 0.72012(13) 0.0541(3) 0.90257(13) 0.0819(15) Uani 1 1 d . . . . .
C247 C 0.77989(14) 0.4621(3) 0.84319(14) 0.0921(17) Uani 1 1 d . . . . .
C68 C 0.74045(14) 0.5728(3) 0.92798(13) 0.0837(15) Uani 1 1 d . . . . .
C105 C 0.79632(16) 0.4943(4) 1.01822(15) 0.1006(19) Uani 1 1 d . . . . .
C262 C 0.78843(14) 0.1820(3) 0.83806(14) 0.0874(15) Uani 1 1 d . . . . .
C271 C 0.70762(14) 0.0470(3) 0.81418(15) 0.0925(16) Uani 1 1 d . . . . .
C29 C 0.69296(14) 0.0253(3) 0.89383(13) 0.0848(15) Uani 1 1 d . . . . .
H29 H 0.692201 -0.017840 0.894680 0.102 Uiso 1 1 calc R . . . .
C38 C 0.74665(14) 0.0226(3) 0.91019(14) 0.0869(16) Uani 1 1 d . . . . .
C67 C 0.71950(16) 0.6199(3) 0.92308(14) 0.0925(17) Uani 1 1 d . . . . .
C28 C 0.66753(14) 0.0575(3) 0.88412(14) 0.0887(16) Uani 1 1 d . . . . .
H28 H 0.649275 0.036626 0.877825 0.106 Uiso 1 1 calc R . . . .
C267 C 0.75819(16) 0.1711(3) 0.82751(15) 0.0948(17) Uani 1 1 d . . . . .
C226 C 0.65348(17) 0.5702(3) 0.83340(14) 0.0966(18) Uani 1 1 d . . . . .
C66 C 0.72865(17) 0.6807(3) 0.91881(14) 0.0952(18) Uani 1 1 d . . . . .
C64 C 0.77765(16) 0.6472(3) 0.92687(15) 0.0973(17) Uani 1 1 d . . . . .
H64 H 0.797231 0.656311 0.928332 0.117 Uiso 1 1 calc R . . . .
O127 O 0.61360(14) 0.4954(3) 1.03318(15) 0.1461(19) Uani 1 1 d . . . . .
C75 C 0.64281(15) 0.6355(4) 0.91743(16) 0.1007(18) Uani 1 1 d . . . . .
C60 C 0.81777(16) 0.5376(3) 0.94317(15) 0.0962(17) Uani 1 1 d . . . . .
C49 C 0.80545(6) 0.31922(14) 0.93317(8) 0.0879(16) Uani 1 1 d . . . . .
C44 C 0.81668(8) 0.26075(12) 0.93398(9) 0.0934(17) Uani 1 1 d G . . . .
C45 C 0.84659(8) 0.25229(12) 0.94083(10) 0.1034(18) Uani 1 1 d G . . . .
H45 H 0.854266 0.212335 0.941380 0.124 Uiso 1 1 calc R . . . .
C46 C 0.86527(6) 0.30230(14) 0.94687(10) 0.117(2) Uani 1 1 d G . . . .
H46 H 0.885715 0.296519 0.951556 0.140 Uiso 1 1 calc R . . . .
C47 C 0.85404(5) 0.36077(13) 0.94607(7) 0.1059(13) Uani 1 1 d G . . . .
C48 C 0.82413(5) 0.36922(12) 0.93921(5) 0.0906(16) Uani 1 1 d G . . . .
N00O N 0.81290(6) 0.42769(13) 0.93841(8) 0.0942(13) Uani 1 1 d G . . . .
C52 C 0.83158(8) 0.47770(12) 0.94445(9) 0.1000(18) Uani 1 1 d G . . . .
C53 C 0.86149(8) 0.46924(13) 0.95130(10) 0.111(2) Uani 1 1 d G . . . .
H53 H 0.874260 0.503418 0.955434 0.133 Uiso 1 1 calc R . . . .
C54 C 0.87272(5) 0.41078(15) 0.95211(10) 0.1059(13) Uani 1 1 d G . . . .
C246 C 0.80517(15) 0.4269(3) 0.84796(14) 0.0931(17) Uani 1 1 d . . . . .
C14 C 0.59219(15) 0.1881(3) 0.84410(16) 0.0976(17) Uani 1 1 d . . . . .
C9 C 0.58333(14) 0.2778(3) 0.81354(17) 0.0996(18) Uani 1 1 d . . . . .
C34 C 0.70311(14) 0.2472(3) 0.92286(14) 0.0930(16) Uani 1 1 d . . . . .
H34A H 0.700221 0.290944 0.918094 0.139 Uiso 1 1 calc GR . . . .
H34B H 0.723905 0.239231 0.935622 0.139 Uiso 1 1 calc GR . . . .
H34C H 0.691253 0.234061 0.936745 0.139 Uiso 1 1 calc GR . . . .
O3 O 0.54826(16) 0.4914(3) 0.76175(17) 0.155(2) Uani 1 1 d . . . . .
C104 C 0.78556(14) 0.5509(3) 1.01918(14) 0.0922(16) Uani 1 1 d . . . . .
H104 H 0.798075 0.585501 1.024250 0.111 Uiso 1 1 calc R . . . .
C209 C 0.57859(13) 0.3938(3) 0.87232(16) 0.0927(16) Uani 1 1 d . . . . .
C234 C 0.72071(17) 0.6372(4) 0.83380(15) 0.1038(19) Uani 1 1 d . . . . .
C37 C 0.77261(15) 0.0545(3) 0.91828(14) 0.0908(16) Uani 1 1 d . . . . .
H37 H 0.790768 0.033762 0.922947 0.109 Uiso 1 1 calc R . . . .
C236 C 0.6866(2) 0.7187(4) 0.82451(16) 0.108(2) Uani 1 1 d . . . . .
C225 C 0.62551(16) 0.5881(3) 0.83216(16) 0.0992(18) Uani 1 1 d . . . . .
C100 C 0.77710(15) 0.4427(3) 1.01067(14) 0.0947(17) Uani 1 1 d . . . . .
C71 C 0.67848(16) 0.7118(3) 0.91132(15) 0.0971(17) Uani 1 1 d . . . . .
H71 H 0.663319 0.741478 0.906244 0.117 Uiso 1 1 calc R . . . .
C93 C 0.67459(16) 0.3815(4) 0.98080(15) 0.0967(17) Uani 1 1 d . . . . .
C210 C 0.59997(14) 0.3494(3) 0.89124(15) 0.0912(16) Uani 1 1 d . . . . .
C276 C 0.67542(19) 0.0368(4) 0.80469(16) 0.106(2) Uani 1 1 d . . . . .
C10 C 0.59326(15) 0.3300(3) 0.80034(16) 0.1037(19) Uani 1 1 d . . . . .
C99 C 0.78656(17) 0.3825(4) 1.00699(16) 0.1012(18) Uani 1 1 d . . . . .
H99 H 0.806591 0.374711 1.009979 0.121 Uiso 1 1 calc R . . . .
C283 C 0.62272(15) 0.1566(3) 0.76078(17) 0.0986(18) Uani 1 1 d . . . . .
O203 O 0.58787(15) 0.1788(3) 0.9311(2) 0.181(3) Uani 1 1 d . . . . .
C293 C 0.66643(17) 0.2657(4) 0.73214(17) 0.1039(19) Uani 1 1 d . . . . .
C259 C 0.82517(16) 0.2656(4) 0.84817(17) 0.1022(19) Uani 1 1 d . . . . .
C235 C 0.7144(2) 0.6998(3) 0.82885(16) 0.108(2) Uani 1 1 d . . . . .
H235 H 0.729131 0.728132 0.828557 0.129 Uiso 1 1 calc R . . . .
C301 C 0.73278(17) 0.1788(5) 0.73922(16) 0.111(2) Uani 1 1 d . . . . .
C111 C 0.69467(14) 0.6694(3) 1.00454(14) 0.0901(16) Uani 1 1 d . . . . .
C101 C 0.74726(14) 0.4538(3) 1.00437(13) 0.0876(16) Uani 1 1 d . . . . .
C96 C 0.72670(16) 0.4046(3) 0.99609(14) 0.0918(17) Uani 1 1 d . . . . .
C125 C 0.63678(19) 0.5161(4) 1.03152(18) 0.1063(19) Uani 1 1 d . . . . .
C285 C 0.63947(14) 0.2355(4) 0.73729(18) 0.1034(19) Uani 1 1 d . . . . .
C72 C 0.70691(18) 0.7263(3) 0.91291(16) 0.1012(19) Uani 1 1 d . . . . .
O123 O 0.59223(16) 0.7706(4) 1.0155(2) 0.185(3) Uani 1 1 d . . . . .
C242 C 0.78144(16) 0.5240(3) 0.84706(15) 0.0981(18) Uani 1 1 d . . . . .
C251 C 0.82689(17) 0.3330(4) 0.84973(16) 0.1043(19) Uani 1 1 d . . . . .
O122 O 0.58226(14) 0.7555(4) 0.9563(2) 0.186(3) Uani 1 1 d . . . . .
C227 C 0.67455(17) 0.6137(3) 0.83098(15) 0.0963(17) Uani 1 1 d . . . . .
C118 C 0.63735(17) 0.5799(4) 1.01720(18) 0.109(2) Uani 1 1 d . . . . .
C78 C 0.61293(8) 0.55429(14) 0.92974(9) 0.0979(17) Uani 1 1 d . . . . .
C79 C 0.58569(10) 0.58293(17) 0.91851(10) 0.116(2) Uani 1 1 d G . . . .
H79 H 0.583599 0.621760 0.907739 0.139 Uiso 1 1 calc R . . . .
C80 C 0.56153(8) 0.5548(2) 0.92304(12) 0.139(3) Uani 1 1 d G . . . .
H80 H 0.542920 0.574335 0.915362 0.166 Uiso 1 1 calc R . . . .
C81 C 0.56460(6) 0.4979(2) 0.93880(12) 0.132(2) Uani 1 1 d G . . . .
H81 H 0.548083 0.478690 0.941890 0.159 Uiso 1 1 calc R . . . .
C82 C 0.59183(6) 0.46930(16) 0.95003(8) 0.115(2) Uani 1 1 d G . . . .
C83 C 0.61599(6) 0.49747(13) 0.94550(6) 0.0978(18) Uani 1 1 d G . . . .
N84 N 0.64322(6) 0.46883(15) 0.95673(8) 0.0951(14) Uani 1 1 d G . . . .
C85 C 0.64629(8) 0.41202(16) 0.97249(9) 0.1023(19) Uani 1 1 d G . . . .
C86 C 0.62213(11) 0.38384(15) 0.97701(11) 0.118(2) Uani 1 1 d G . . . .
H86 H 0.624226 0.345012 0.987784 0.142 Uiso 1 1 calc R . . . .
C87 C 0.59490(9) 0.41248(17) 0.96578(12) 0.182(3) Uani 1 1 d G . . . .
C115 C 0.64434(15) 0.6989(3) 0.99908(16) 0.1021(19) Uani 1 1 d . . . . .
C70 C 0.67366(16) 0.6513(3) 0.91762(15) 0.0960(17) Uani 1 1 d . . . . .
C273 C 0.75536(18) 0.0023(3) 0.82891(16) 0.1052(19) Uani 1 1 d . . . . .
C65 C 0.75773(17) 0.6916(3) 0.92131(16) 0.1008(18) Uani 1 1 d . . . . .
H65 H 0.763569 0.732176 0.918964 0.121 Uiso 1 1 calc R . . . .
C249 C 0.74044(14) 0.4000(3) 0.80511(16) 0.1049(18) Uani 1 1 d . . . . .
H24A H 0.743062 0.420885 0.785283 0.157 Uiso 1 1 calc GR . . . .
H24B H 0.719468 0.392841 0.800537 0.157 Uiso 1 1 calc GR . . . .
H24C H 0.750835 0.360914 0.808785 0.157 Uiso 1 1 calc GR . . . .
C214 C 0.56759(16) 0.4863(3) 0.84568(17) 0.1036(19) Uani 1 1 d . . . . .
C24 C 0.61425(14) 0.1398(4) 0.86365(18) 0.1015(18) Uani 1 1 d . . . . .
C239 C 0.75216(18) 0.6185(4) 0.83922(16) 0.1027(19) Uani 1 1 d . . . . .
C296 C 0.71637(17) 0.2339(4) 0.73590(15) 0.1037(19) Uani 1 1 d . . . . .
C245 C 0.83289(15) 0.4569(4) 0.85684(15) 0.0973(18) Uani 1 1 d . . . . .
C112 C 0.70135(15) 0.7295(3) 1.00017(15) 0.0986(18) Uani 1 1 d . . . . .
H112 H 0.720379 0.741002 1.000544 0.118 Uiso 1 1 calc R . . . .
O291 O 0.55329(16) 0.3474(4) 0.6450(2) 0.170(2) Uani 1 1 d . . . . .
C318 C 0.6048(2) 0.0615(4) 0.69177(18) 0.112(2) Uani 1 1 d . . . . .
C272 C 0.72601(19) -0.0064(3) 0.82129(16) 0.109(2) Uani 1 1 d . . . . .
H272 H 0.717966 -0.045995 0.820686 0.130 Uiso 1 1 calc R . . . .
C228 C 0.66461(19) 0.6750(3) 0.82514(16) 0.108(2) Uani 1 1 d . . . . .
C205 C 0.59085(15) 0.2985(3) 0.90521(16) 0.0953(17) Uani 1 1 d . . . . .
C97 C 0.73705(17) 0.3465(3) 0.99355(15) 0.1008(18) Uani 1 1 d . . . . .
H97 H 0.723714 0.313247 0.987893 0.121 Uiso 1 1 calc R . . . .
C252 C 0.85542(15) 0.3588(4) 0.85837(16) 0.1025(18) Uani 1 1 d . . . . .
H252 H 0.872124 0.333871 0.861312 0.123 Uiso 1 1 calc R . . . .
C303 C 0.73404(19) 0.0754(5) 0.74038(16) 0.120(3) Uani 1 1 d . . . . .
C212 C 0.64466(13) 0.3963(3) 0.88547(16) 0.0972(17) Uani 1 1 d . . . . .
H21A H 0.636378 0.395627 0.860145 0.146 Uiso 1 1 calc GR . . . .
H21B H 0.665576 0.385910 0.892887 0.146 Uiso 1 1 calc GR . . . .
H21C H 0.642345 0.437138 0.893860 0.146 Uiso 1 1 calc GR . . . .
C279 C 0.63006(17) 0.1005(3) 0.78084(17) 0.0997(18) Uani 1 1 d . . . . .
C222 C 0.57883(17) 0.5459(3) 0.83514(18) 0.109(2) Uani 1 1 d . . . . .
C113 C 0.6788(2) 0.7733(3) 0.99514(18) 0.113(2) Uani 1 1 d . . . . .
H113 H 0.683177 0.814814 0.992716 0.136 Uiso 1 1 calc R . . . .
C311 C 0.66980(17) -0.0286(4) 0.72816(18) 0.112(2) Uani 1 1 d . . . . .
C264 C 0.79668(17) 0.0757(4) 0.84271(17) 0.112(2) Uani 1 1 d . . . . .
H264 H 0.810239 0.042768 0.848052 0.134 Uiso 1 1 calc R . . . .
C282 C 0.59354(16) 0.1772(3) 0.74862(18) 0.1043(19) Uani 1 1 d . . . . .
C120 C 0.61610(17) 0.6782(4) 0.99963(19) 0.114(2) Uani 1 1 d . . . . .
C12 C 0.64485(14) 0.3017(3) 0.81327(19) 0.1076(19) Uani 1 1 d . . . . .
H12A H 0.637556 0.264342 0.800055 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.651791 0.292340 0.838069 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.661106 0.318243 0.806874 0.161 Uiso 1 1 calc GR . . . .
C243 C 0.81037(18) 0.5528(4) 0.85677(16) 0.110(2) Uani 1 1 d . . . . .
H243 H 0.812284 0.595564 0.860340 0.132 Uiso 1 1 calc R . . . .
O292 O 0.55430(17) 0.2470(3) 0.64694(17) 0.181(3) Uani 1 1 d . . . . .
C287 C 0.58843(15) 0.2319(4) 0.7293(2) 0.113(2) Uani 1 1 d . . . . .
C244 C 0.83366(18) 0.5192(4) 0.86053(18) 0.110(2) Uani 1 1 d . . . . .
H244 H 0.852139 0.539050 0.866124 0.132 Uiso 1 1 calc R . . . .
C5 C 0.57339(16) 0.3735(4) 0.78049(17) 0.108(2) Uani 1 1 d . . . . .
C305 C 0.77857(18) 0.1259(7) 0.75068(17) 0.130(3) Uani 1 1 d . . . . .
C232 C 0.66904(16) 0.4759(3) 0.81677(19) 0.111(2) Uani 1 1 d . . . . .
H23A H 0.662169 0.496303 0.794223 0.167 Uiso 1 1 calc GR . . . .
H23B H 0.660350 0.435133 0.814581 0.167 Uiso 1 1 calc GR . . . .
H23C H 0.690502 0.472457 0.824774 0.167 Uiso 1 1 calc GR . . . .
C98 C 0.7668(2) 0.3363(4) 0.99920(16) 0.107(2) Uani 1 1 d . . . . .
H98 H 0.773323 0.295977 0.997540 0.128 Uiso 1 1 calc R . . . .
C308 C 0.7184(2) 0.0175(4) 0.73829(18) 0.114(2) Uani 1 1 d . . . . .
C206 C 0.56122(16) 0.2892(3) 0.89910(19) 0.113(2) Uani 1 1 d . . . . .
H206 H 0.555232 0.253982 0.908410 0.136 Uiso 1 1 calc R . . . .
C263 C 0.80765(16) 0.1324(4) 0.84567(17) 0.1062(19) Uani 1 1 d . . . . .
H263 H 0.828273 0.138790 0.852879 0.127 Uiso 1 1 calc R . . . .
C202 C 0.61141(17) 0.2074(4) 0.93828(19) 0.1081(19) Uani 1 1 d . . . . .
C265 C 0.76725(15) 0.0618(3) 0.83250(15) 0.0957(17) Uani 1 1 d . . . . .
C208 C 0.54890(15) 0.3825(3) 0.86738(17) 0.1043(19) Uani 1 1 d . . . . .
O124 O 0.56125(14) 0.6866(4) 0.9893(2) 0.194(3) Uani 1 1 d . . . . .
C229 C 0.63563(18) 0.6920(3) 0.82184(19) 0.113(2) Uani 1 1 d . . . . .
H229 H 0.629148 0.732798 0.816379 0.136 Uiso 1 1 calc R . . . .
C300 C 0.76400(19) 0.1844(6) 0.74728(16) 0.123(3) Uani 1 1 d . . . . .
C286 C 0.61143(17) 0.2632(3) 0.72345(17) 0.109(2) Uani 1 1 d . . . . .
H286 H 0.608486 0.300540 0.711035 0.131 Uiso 1 1 calc R . . . .
C114 C 0.65114(18) 0.7587(4) 0.99361(18) 0.113(2) Uani 1 1 d . . . . .
H114 H 0.636430 0.789300 0.988789 0.135 Uiso 1 1 calc R . . . .
C2 C 0.5726(2) 0.4781(4) 0.7598(2) 0.123(2) Uani 1 1 d . . . . .
C316 C 0.63974(18) -0.0117(4) 0.71578(18) 0.113(2) Uani 1 1 d . . . . .
O258 O 0.93383(15) 0.5117(5) 0.8910(2) 0.190(3) Uani 1 1 d . . . . .
C230 C 0.61742(18) 0.6495(4) 0.8266(2) 0.120(2) Uani 1 1 d . . . . .
H230 H 0.598425 0.661399 0.826145 0.144 Uiso 1 1 calc R . . . .
C269 C 0.71912(14) 0.2332(3) 0.83339(17) 0.1003(17) Uani 1 1 d . . . . .
H26A H 0.715141 0.277026 0.832786 0.150 Uiso 1 1 calc GR . . . .
H26B H 0.726685 0.219335 0.857480 0.150 Uiso 1 1 calc GR . . . .
H26C H 0.700921 0.211347 0.821019 0.150 Uiso 1 1 calc GR . . . .
C325 C 0.5972(2) 0.1224(5) 0.6756(2) 0.131(3) Uani 1 1 d . . . . .
C280 C 0.60818(19) 0.0675(3) 0.7860(2) 0.116(2) Uani 1 1 d . . . . .
H280 H 0.612348 0.030046 0.798274 0.140 Uiso 1 1 calc R . . . .
C8 C 0.55270(14) 0.2709(4) 0.80637(19) 0.110(2) Uani 1 1 d . . . . .
C201 C 0.63970(16) 0.1784(4) 0.9611(2) 0.119(2) Uani 1 1 d . . . . .
H20A H 0.646447 0.148854 0.947526 0.179 Uiso 1 1 calc GR . . . .
H20B H 0.636305 0.157608 0.980476 0.179 Uiso 1 1 calc GR . . . .
H20C H 0.654690 0.209984 0.969968 0.179 Uiso 1 1 calc GR . . . .
C16 C 0.54291(16) 0.2196(4) 0.81992(19) 0.118(2) Uani 1 1 d . . . . .
C207 C 0.54000(16) 0.3299(3) 0.87970(19) 0.113(2) Uani 1 1 d . . . . .
H207 H 0.519725 0.321774 0.874959 0.135 Uiso 1 1 calc R . . . .
C51 C 0.75822(15) 0.3608(4) 0.9006(2) 0.122(2) Uani 1 1 d . . . . .
H51A H 0.768911 0.371129 0.884905 0.183 Uiso 1 1 calc GR . . . .
H51B H 0.753146 0.398224 0.910269 0.183 Uiso 1 1 calc GR . . . .
H51C H 0.740205 0.338709 0.887771 0.183 Uiso 1 1 calc GR . . . .
C15 C 0.56342(15) 0.1778(3) 0.83884(18) 0.1093(19) Uani 1 1 d . . . . .
H15 H 0.557435 0.142460 0.848002 0.131 Uiso 1 1 calc R . . . .
C312 C 0.6771(2) -0.0871(4) 0.73832(19) 0.122(2) Uani 1 1 d . . . . .
H312 H 0.697095 -0.099408 0.745200 0.146 Uiso 1 1 calc R . . . .
C05S C 0.70948(15) 0.4856(3) 0.9122(2) 0.121(2) Uani 1 1 d . . . . .
H05A H 0.703846 0.501912 0.888647 0.182 Uiso 1 1 calc GR . . . .
H05B H 0.693910 0.494162 0.921812 0.182 Uiso 1 1 calc GR . . . .
H05C H 0.712347 0.441463 0.911665 0.182 Uiso 1 1 calc GR . . . .
C253 C 0.85808(17) 0.4194(4) 0.86224(17) 0.109(2) Uani 1 1 d . . . . .
C119 C 0.61345(17) 0.6173(4) 1.0096(2) 0.124(2) Uani 1 1 d . . . . .
H119 H 0.595398 0.602859 1.011048 0.149 Uiso 1 1 calc R . . . .
C215 C 0.53789(15) 0.4806(3) 0.83877(19) 0.110(2) Uani 1 1 d . . . . .
H215 H 0.524683 0.512062 0.827359 0.132 Uiso 1 1 calc R . . . .
C107 C 0.84579(16) 0.5277(4) 1.0356(2) 0.130(3) Uani 1 1 d . . . . .
H10A H 0.844089 0.554794 1.016033 0.196 Uiso 1 1 calc GR . . . .
H10B H 0.865656 0.510577 1.044354 0.196 Uiso 1 1 calc GR . . . .
H10C H 0.841999 0.550899 1.054029 0.196 Uiso 1 1 calc GR . . . .
C297 C 0.7290(2) 0.2912(4) 0.73890(19) 0.125(2) Uani 1 1 d . . . . .
H297 H 0.717398 0.327089 0.735682 0.151 Uiso 1 1 calc R . . . .
C6 C 0.54293(16) 0.3643(4) 0.7744(2) 0.119(2) Uani 1 1 d . . . . .
H6 H 0.529225 0.393876 0.761550 0.143 Uiso 1 1 calc R . . . .
C062 C 0.57926(19) 0.0898(4) 0.7729(2) 0.120(2) Uani 1 1 d . . . . .
H062 H 0.564168 0.066282 0.776781 0.144 Uiso 1 1 calc R . . . .
C299 C 0.7763(2) 0.2406(7) 0.7506(2) 0.144(3) Uani 1 1 d . . . . .
H299 H 0.796873 0.243021 0.755492 0.173 Uiso 1 1 calc R . . . .
C304 C 0.7638(2) 0.0736(5) 0.74694(19) 0.124(2) Uani 1 1 d . . . . .
H304 H 0.773680 0.035766 0.748794 0.148 Uiso 1 1 calc R . . . .
C7 C 0.53325(17) 0.3163(4) 0.7861(2) 0.125(2) Uani 1 1 d . . . . .
H7 H 0.512700 0.311526 0.781017 0.151 Uiso 1 1 calc R . . . .
C298 C 0.7609(2) 0.2942(6) 0.74724(19) 0.130(3) Uani 1 1 d . . . . .
H298 H 0.770738 0.332315 0.750284 0.156 Uiso 1 1 calc R . . . .
C40 C 0.77221(16) -0.0714(3) 0.9146(2) 0.119(2) Uani 1 1 d . . . . .
H40A H 0.780642 -0.060272 0.896887 0.178 Uiso 1 1 calc GR . . . .
H40B H 0.768336 -0.115303 0.913565 0.178 Uiso 1 1 calc GR . . . .
H40C H 0.786077 -0.060885 0.937545 0.178 Uiso 1 1 calc GR . . . .
C216 C 0.52808(15) 0.4286(3) 0.8488(2) 0.111(2) Uani 1 1 d . . . . .
C281 C 0.57161(17) 0.1428(4) 0.7551(2) 0.122(2) Uani 1 1 d . . . . .
H281 H 0.551783 0.156379 0.747284 0.146 Uiso 1 1 calc R . . . .
C74 C 0.69539(19) 0.8338(3) 0.9042(2) 0.123(2) Uani 1 1 d . . . . .
H74A H 0.679790 0.831288 0.881557 0.185 Uiso 1 1 calc GR . . . .
H74B H 0.705902 0.872517 0.905956 0.185 Uiso 1 1 calc GR . . . .
H74C H 0.686715 0.831597 0.922518 0.185 Uiso 1 1 calc GR . . . .
C1 C 0.58814(19) 0.5247(4) 0.7458(2) 0.129(2) Uani 1 1 d . . . . .
H1A H 0.608884 0.513419 0.751945 0.193 Uiso 1 1 calc GR . . . .
H1B H 0.586634 0.564628 0.755723 0.193 Uiso 1 1 calc GR . . . .
H1C H 0.579114 0.526585 0.720551 0.193 Uiso 1 1 calc GR . . . .
C290 C 0.55386(19) 0.2998(6) 0.6603(4) 0.157(4) Uani 1 1 d . . . . .
O220 O 0.4906(2) 0.4913(5) 0.8872(3) 0.215(4) Uani 1 1 d . . . . .
C315 C 0.6188(2) -0.0548(4) 0.7181(2) 0.127(2) Uani 1 1 d . . . . .
C319 C 0.5823(2) 0.0241(4) 0.6943(2) 0.135(3) Uani 1 1 d . . . . .
H319 H 0.562644 0.038856 0.687137 0.162 Uiso 1 1 calc R . . . .
C313 C 0.6557(3) -0.1293(4) 0.7388(2) 0.137(3) Uani 1 1 d . . . . .
H313 H 0.661594 -0.169871 0.745906 0.165 Uiso 1 1 calc R . . . .
C238 C 0.6991(2) 0.8224(3) 0.8224(2) 0.126(2) Uani 1 1 d . . . . .
H23D H 0.707754 0.816240 0.804264 0.189 Uiso 1 1 calc GR . . . .
H23E H 0.714453 0.819846 0.845136 0.189 Uiso 1 1 calc GR . . . .
H23F H 0.689806 0.862706 0.819567 0.189 Uiso 1 1 calc GR . . . .
O322 O 0.56059(19) -0.1336(4) 0.6916(3) 0.236(4) Uani 1 1 d . . . . .
C289 C 0.55364(18) 0.3030(4) 0.6968(3) 0.132(3) Uani 1 1 d . . . . .
H28A H 0.568072 0.334291 0.709331 0.159 Uiso 1 1 calc R . . . .
H28B H 0.534010 0.317441 0.695888 0.159 Uiso 1 1 calc R . . . .
C320 C 0.5884(2) -0.0344(5) 0.7074(2) 0.139(3) Uani 1 1 d . . . . .
C314 C 0.6278(3) -0.1150(4) 0.7298(2) 0.141(3) Uani 1 1 d . . . . .
H314 H 0.613811 -0.144404 0.730980 0.170 Uiso 1 1 calc R . . . .
C275 C 0.7642(2) -0.1036(4) 0.8265(3) 0.161(4) Uani 1 1 d . . . . .
H27A H 0.752970 -0.107485 0.801742 0.242 Uiso 1 1 calc GR . . . .
H27B H 0.751457 -0.112443 0.839967 0.242 Uiso 1 1 calc GR . . . .
H27C H 0.780673 -0.132376 0.832776 0.242 Uiso 1 1 calc GR . . . .
C218 C 0.47808(18) 0.4589(5) 0.8291(3) 0.156(3) Uani 1 1 d . . . . .
H21D H 0.458530 0.439531 0.819097 0.188 Uiso 1 1 calc R . . . .
H21E H 0.482344 0.481212 0.810465 0.188 Uiso 1 1 calc R . . . .
C255 C 0.90957(16) 0.4160(4) 0.8748(2) 0.134(3) Uani 1 1 d . . . . .
H25A H 0.908133 0.396457 0.852533 0.160 Uiso 1 1 calc R . . . .
H25B H 0.911204 0.383462 0.891974 0.160 Uiso 1 1 calc R . . . .
O324 O 0.53438(18) -0.0450(4) 0.7015(3) 0.234(4) Uani 1 1 d . . . . .
O257 O 0.95985(18) 0.4310(5) 0.8893(3) 0.230(4) Uani 1 1 d . . . . .
O06T O 0.5961(2) 0.4464(5) 0.6721(2) 0.236(4) Uani 1 1 d . . . . .
C18 C 0.5032(2) 0.1653(7) 0.8236(4) 0.219(3) Uani 1 1 d D . . . .
H18A H 0.481941 0.174314 0.816901 0.263 Uiso 0.5 1 calc R . . A -1
H18B H 0.510869 0.170298 0.849021 0.263 Uiso 0.5 1 calc R . . A -1
H18C H 0.483707 0.169597 0.826251 0.263 Uiso 0.5 1 calc R . . B 1
H18D H 0.517499 0.144881 0.843799 0.263 Uiso 0.5 1 calc R . . B 1
C219 C 0.4777(3) 0.5026(9) 0.8570(6) 0.233(8) Uani 1 1 d . . . . .
C56 C 0.92162(19) 0.4548(5) 0.9679(4) 0.195(4) Uani 1 1 d . . . . .
H56A H 0.915692 0.485253 0.949033 0.234 Uiso 1 1 calc R . . . .
H56B H 0.919993 0.473898 0.988982 0.234 Uiso 1 1 calc R . . . .
O06X O 0.6055(3) -0.2073(5) 0.8965(5) 0.351(9) Uani 1 1 d . . . . .
O06Y O 0.5073(2) 0.3781(7) 0.5783(3) 0.275(5) Uani 1 1 d . . . . .
C89 C 0.5773(3) 0.3318(5) 0.9953(3) 0.182(3) Uani 1 1 d D . . . .
H89A H 0.584069 0.298604 0.983500 0.219 Uiso 1 1 calc R . . . .
H89B H 0.593045 0.340230 1.017598 0.219 Uiso 1 1 calc R . . . .
C307 C 0.8267(2) 0.0818(7) 0.7636(3) 0.192(5) Uani 1 1 d . . . . .
H30A H 0.820994 0.057948 0.742219 0.288 Uiso 1 1 calc GR . . . .
H30B H 0.823495 0.057620 0.782076 0.288 Uiso 1 1 calc GR . . . .
H30C H 0.847556 0.092684 0.770351 0.288 Uiso 1 1 calc GR . . . .
O59 O 0.97085(15) 0.4781(4) 0.9824(3) 0.221(2) Uani 1 1 d . . . . .
C57 C 0.9511(2) 0.4372(6) 0.9741(4) 0.195(4) Uani 1 1 d . . . . .
O074 O 0.5050(2) 0.2232(8) 0.5826(3) 0.317(8) Uani 1 1 d . . . . .
O075 O 0.6293(3) -0.0980(6) 0.8215(4) 0.308(7) Uani 1 1 d . . . . .
O221 O 0.4644(3) 0.5525(7) 0.8426(4) 0.372(11) Uani 1 1 d . . . . .
O078 O 0.6268(4) -0.0963(6) 0.8823(4) 0.326(7) Uani 1 1 d . . . . .
O323 O 0.5701(2) -0.0969(5) 0.7493(4) 0.236(4) Uani 1 1 d . . . . .
C256 C 0.9363(3) 0.4549(7) 0.8866(3) 0.168(4) Uani 1 1 d . . . . .
O58 O 0.95886(15) 0.3839(5) 0.9734(3) 0.221(2) Uani 1 1 d . . . . .
O6AA O 0.5694(3) 0.3711(10) 0.5767(4) 0.346(9) Uani 1 1 d . . . . .
O0AA O 0.5724(4) 0.2349(9) 0.5776(5) 0.385(10) Uani 1 1 d . . . . .
O4 O 0.5243(5) 0.2929(9) 0.5238(6) 0.436(13) Uani 1 1 d . . . . .
O22 O 0.50349(15) 0.0830(5) 0.7919(3) 0.219(3) Uani 1 1 d D . . . .
O5 O 0.5207(5) 0.5967(9) 0.7401(6) 0.274(11) Uani 0.5 1 d . . . C -1
O20 O 0.5267(4) 0.6717(9) 0.8420(5) 0.410(11) Uani 1 1 d . . . . .
O92 O 0.5285(2) 0.3570(5) 0.9943(3) 0.251(3) Uani 1 1 d D . . . .
C90 C 0.5519(3) 0.3139(5) 1.0013(3) 0.182(3) Uani 1 1 d D . . . .
O91 O 0.5514(2) 0.2597(5) 1.0111(3) 0.251(3) Uani 1 1 d D . . . .
O23 O 0.5020(4) 0.0611(11) 0.8484(6) 0.270(11) Uani 0.5 1 d D . . D -1
C20 C 0.5029(4) 0.0959(10) 0.8200(5) 0.219(3) Uani 0.5 1 d D . . D -1
O21 O 0.500000 0.1515(8) 0.750000 0.272(8) Uani 1 2 d DS T P D 1
C19 C 0.5023(4) 0.1394(10) 0.7870(4) 0.219(3) Uani 0.5 1 d D . . D 1


_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
S121 O123 1.413(7) . ?
S121 O122 1.460(8) . ?
S121 C120 1.752(8) . ?
S121 O124 1.454(8) . ?
S321 O322 1.441(10) . ?
S321 C320 1.752(10) . ?
S321 O324 1.442(9) . ?
S321 O323 1.457(12) . ?
O33 C32 1.359(6) . ?
O33 C34 1.433(7) . ?
O004 C68 1.352(7) . ?
O004 C05S 1.416(7) . ?
O50 C49 1.361(4) . ?
O50 C51 1.422(8) . ?
O231 C226 1.374(7) . ?
O231 C232 1.401(8) . ?
O248 C247 1.374(7) . ?
O248 C249 1.461(7) . ?
O268 C267 1.379(7) . ?
O268 C269 1.420(7) . ?
O11 C10 1.364(8) . ?
O11 C12 1.422(8) . ?
O211 C210 1.359(7) . ?
O211 C212 1.431(7) . ?
O42 C41 1.239(7) . ?
O39 C38 1.355(7) . ?
O39 C40 1.427(8) . ?
O109 C108 1.233(8) . ?
Ca00 O291 2.524(9) . ?
Ca00 O292 2.600(9) . ?
Ca00 C290 2.886(15) . ?
Ca00 O06Y 2.343(14) . ?
Ca00 O074 2.354(16) . ?
Ca00 O6AA 2.243(18) . ?
Ca00 O0AA 2.176(16) . ?
Ca00 O4 2.42(2) . ?
O94 C93 1.236(8) . ?
O277 C276 1.235(8) . ?
N43 C41 1.322(8) . ?
N43 C44 1.394(6) . ?
O73 C72 1.368(8) . ?
O73 C74 1.451(8) . ?
N35 C36 1.314(7) . ?
N35 C31 1.357(7) . ?
O106 C105 1.368(8) . ?
O106 C107 1.401(9) . ?
O240 C239 1.217(8) . ?
N62 C63 1.397(8) . ?
N62 C60 1.334(8) . ?
O61 C60 1.243(8) . ?
N26 C27 1.395(7) . ?
N26 C24 1.362(8) . ?
N270 C266 1.375(8) . ?
N270 C271 1.293(8) . ?
O237 C236 1.344(8) . ?
O237 C238 1.417(9) . ?
N284 C283 1.368(8) . ?
N284 C285 1.298(9) . ?
N233 C234 1.333(9) . ?
N233 C227 1.346(9) . ?
N69 C67 1.344(8) . ?
N69 C70 1.316(8) . ?
O76 C75 1.245(8) . ?
N77 C75 1.326(9) . ?
N77 C78 1.408(6) . ?
O274 C273 1.352(8) . ?
O274 C275 1.427(10) . ?
N102 C103 1.298(7) . ?
N102 C101 1.379(8) . ?
O294 C293 1.233(8) . ?
N204 C205 1.378(8) . ?
N204 C202 1.299(8) . ?
O254 C253 1.362(8) . ?
O254 C255 1.411(9) . ?
N250 C246 1.375(8) . ?
N250 C251 1.310(9) . ?
N13 C14 1.340(8) . ?
N13 C9 1.364(8) . ?
O223 C222 1.240(8) . ?
N95 C93 1.325(8) . ?
N95 C96 1.394(8) . ?
N213 C209 1.378(8) . ?
N213 C214 1.320(8) . ?
N110 C108 1.359(8) . ?
N110 C111 1.405(8) . ?
N278 C276 1.355(9) . ?
N278 C279 1.381(9) . ?
O25 C24 1.201(8) . ?
N261 C262 1.378(8) . ?
N261 C259 1.376(8) . ?
N302 C301 1.314(10) . ?
N302 C303 1.330(10) . ?
N117 C116 1.361(8) . ?
N117 C118 1.332(9) . ?
N241 C242 1.356(9) . ?
N241 C239 1.369(9) . ?
O326 C325 1.220(11) . ?
O126 C125 1.287(9) . ?
N310 C311 1.419(10) . ?
N310 C308 1.323(10) . ?
N317 C318 1.309(9) . ?
N317 C316 1.390(10) . ?
N224 C225 1.410(9) . ?
N224 C222 1.345(9) . ?
O309 C308 1.278(9) . ?
O288 C287 1.360(8) . ?
O288 C289 1.391(10) . ?
O217 C216 1.353(8) . ?
O217 C218 1.417(10) . ?
N295 C293 1.308(9) . ?
N295 C296 1.403(9) . ?
O260 C259 1.202(8) . ?
O55 C54 1.362(7) . ?
O55 C56 1.461(12) . ?
N4 C5 1.390(9) . ?
N4 C2 1.329(10) . ?
C103 C108 1.510(9) . ?
C103 C104 1.416(9) . ?
C36 C41 1.517(9) . ?
C36 C37 1.410(8) . ?
O88 C87 1.389(9) . ?
O88 C89 1.504(15) . ?
C32 C27 1.393(8) . ?
C32 C31 1.426(8) . ?
C27 C28 1.415(8) . ?
C266 C267 1.423(9) . ?
C266 C265 1.416(9) . ?
O17 C16 1.353(9) . ?
O17 C18 1.379(15) . ?
C63 C68 1.398(9) . ?
C63 C64 1.414(9) . ?
O327 C325 1.310(10) . ?
O306 C305 1.437(11) . ?
O306 C307 1.425(14) . ?
C31 C30 1.433(8) . ?
C116 C111 1.411(9) . ?
C116 C115 1.406(9) . ?
C30 C29 1.390(8) . ?
C30 C38 1.396(8) . ?
C247 C246 1.404(9) . ?
C247 C242 1.368(9) . ?
C68 C67 1.414(9) . ?
C105 C104 1.352(9) . ?
C105 C100 1.432(10) . ?
C262 C267 1.399(9) . ?
C262 C263 1.396(9) . ?
C271 C276 1.489(10) . ?
C271 C272 1.440(10) . ?
C29 C28 1.356(8) . ?
C38 C37 1.377(8) . ?
C67 C66 1.436(9) . ?
C226 C225 1.394(10) . ?
C226 C227 1.425(9) . ?
C66 C72 1.412(9) . ?
C66 C65 1.397(10) . ?
C64 C65 1.334(9) . ?
O127 C125 1.234(8) . ?
C75 C70 1.530(10) . ?
C60 C52 1.468(8) . ?
C49 C44 1.3900 . ?
C49 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C54 1.3900 . ?
C48 N00O 1.3900 . ?
N00O C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C246 C245 1.427(9) . ?
C14 C24 1.525(10) . ?
C14 C15 1.354(9) . ?
C9 C10 1.419(10) . ?
C9 C8 1.418(9) . ?
O3 C2 1.241(10) . ?
C209 C210 1.442(9) . ?
C209 C208 1.404(9) . ?
C234 C235 1.409(10) . ?
C234 C239 1.518(10) . ?
C236 C235 1.357(10) . ?
C236 C228 1.441(10) . ?
C225 C230 1.400(10) . ?
C100 C99 1.425(9) . ?
C100 C101 1.399(9) . ?
C71 C72 1.392(9) . ?
C71 C70 1.388(9) . ?
C93 C85 1.457(7) . ?
C210 C205 1.394(9) . ?
C10 C5 1.405(10) . ?
C99 C98 1.356(10) . ?
C283 C279 1.458(10) . ?
C283 C282 1.402(10) . ?
O203 C202 1.245(9) . ?
C293 C285 1.541(10) . ?
C259 C251 1.483(10) . ?
C301 C296 1.429(11) . ?
C301 C300 1.438(11) . ?
C111 C112 1.385(9) . ?
C101 C96 1.430(9) . ?
C96 C97 1.386(9) . ?
C125 C118 1.523(11) . ?
C285 C286 1.418(10) . ?
C242 C243 1.462(10) . ?
C251 C252 1.422(10) . ?
C227 C228 1.422(10) . ?
C118 C119 1.366(10) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 N84 1.3900 . ?
N84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C115 C120 1.448(11) . ?
C115 C114 1.389(10) . ?
C273 C272 1.360(10) . ?
C273 C265 1.415(9) . ?
C214 C222 1.535(10) . ?
C214 C215 1.373(9) . ?
C296 C297 1.385(10) . ?
C245 C244 1.375(10) . ?
C245 C253 1.424(10) . ?
C112 C113 1.417(10) . ?
O291 C290 1.216(12) . ?
C318 C325 1.482(13) . ?
C318 C319 1.399(11) . ?
C228 C229 1.413(10) . ?
C205 C206 1.384(9) . ?
C97 C98 1.396(10) . ?
C252 C253 1.341(10) . ?
C303 C308 1.468(12) . ?
C303 C304 1.371(11) . ?
C279 C280 1.357(9) . ?
C113 C114 1.354(10) . ?
C311 C316 1.418(10) . ?
C311 C312 1.359(11) . ?
C264 C263 1.344(10) . ?
C264 C265 1.376(10) . ?
C282 C287 1.416(10) . ?
C282 C281 1.400(10) . ?
C120 C119 1.416(11) . ?
C243 C244 1.312(10) . ?
O292 C290 1.287(12) . ?
C287 C286 1.396(10) . ?
C5 C6 1.424(10) . ?
C305 C300 1.449(13) . ?
C305 C304 1.333(13) . ?
C206 C207 1.390(10) . ?
C202 C201 1.512(10) . ?
C208 C207 1.387(10) . ?
C208 C216 1.450(10) . ?
C229 C230 1.343(10) . ?
C300 C299 1.355(13) . ?
C2 C1 1.497(12) . ?
C316 C315 1.413(11) . ?
O258 C256 1.272(13) . ?
C280 C062 1.405(11) . ?
C8 C16 1.408(10) . ?
C8 C7 1.428(10) . ?
C16 C15 1.381(10) . ?
C312 C313 1.393(12) . ?
C215 C216 1.353(10) . ?
C297 C298 1.466(12) . ?
C6 C7 1.309(11) . ?
C062 C281 1.359(11) . ?
C299 C298 1.375(13) . ?
C290 C289 1.504(15) . ?
O220 C219 1.21(2) . ?
C315 C320 1.454(12) . ?
C315 C314 1.421(12) . ?
C319 C320 1.384(13) . ?
C313 C314 1.312(12) . ?
C218 C219 1.50(2) . ?
C255 C256 1.489(14) . ?
O257 C256 1.224(14) . ?
C18 C20 1.529(15) . ?
C18 C19 1.593(14) . ?
C219 O221 1.30(2) . ?
C56 C57 1.414(15) . ?
C89 C90 1.391(12) . ?
O59 C57 1.272(11) . ?
C57 O58 1.233(13) . ?
O22 C20 1.199(13) . ?
O22 C19 1.253(17) . ?
O92 C90 1.429(12) . ?
C90 O91 1.260(12) . ?
O23 C20 1.405(15) . ?
C20 C19 1.65(3) . ?
O21 C19 1.509(14) 2_656 ?
O21 C19 1.509(14) . ?

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
O123 S121 O122 109.1(6) . . ?
O123 S121 C120 105.5(4) . . ?
O123 S121 O124 112.9(5) . . ?
O122 S121 C120 107.7(4) . . ?
O124 S121 O122 116.0(5) . . ?
O124 S121 C120 104.9(5) . . ?
O322 S321 C320 104.2(5) . . ?
O322 S321 O324 114.8(7) . . ?
O322 S321 O323 111.4(7) . . ?
O324 S321 C320 105.8(5) . . ?
O324 S321 O323 112.8(7) . . ?
O323 S321 C320 106.9(5) . . ?
C32 O33 C34 115.9(4) . . ?
C68 O004 C05S 118.7(5) . . ?
C49 O50 C51 119.4(4) . . ?
C226 O231 C232 118.1(5) . . ?
C247 O248 C249 118.3(5) . . ?
C267 O268 C269 118.8(5) . . ?
C10 O11 C12 123.1(5) . . ?
C210 O211 C212 125.3(5) . . ?
C38 O39 C40 117.7(5) . . ?
O291 Ca00 O292 51.0(3) . . ?
O291 Ca00 C290 24.8(2) . . ?
O292 Ca00 C290 26.5(2) . . ?
O06Y Ca00 O291 74.9(4) . . ?
O06Y Ca00 O292 113.3(3) . . ?
O06Y Ca00 C290 91.8(4) . . ?
O06Y Ca00 O4 85.3(5) . . ?
O074 Ca00 O291 107.2(4) . . ?
O074 Ca00 O292 72.8(4) . . ?
O074 Ca00 C290 88.5(4) . . ?
O074 Ca00 O06Y 93.1(5) . . ?
O074 Ca00 O4 85.8(6) . . ?
O6AA Ca00 O291 84.1(5) . . ?
O6AA Ca00 O292 120.6(5) . . ?
O6AA Ca00 C290 104.4(5) . . ?
O6AA Ca00 O06Y 82.7(6) . . ?
O6AA Ca00 O074 166.6(6) . . ?
O6AA Ca00 O4 81.2(6) . . ?
O0AA Ca00 O291 118.6(5) . . ?
O0AA Ca00 O292 85.7(6) . . ?
O0AA Ca00 C290 105.6(5) . . ?
O0AA Ca00 O06Y 160.9(6) . . ?
O0AA Ca00 O074 95.1(7) . . ?
O0AA Ca00 O6AA 85.3(8) . . ?
O0AA Ca00 O4 78.1(6) . . ?
O4 Ca00 O291 156.7(6) . . ?
O4 Ca00 O292 151.9(6) . . ?
O4 Ca00 C290 173.4(5) . . ?
C41 N43 C44 129.4(5) . . ?
C72 O73 C74 118.6(6) . . ?
C36 N35 C31 117.5(5) . . ?
C105 O106 C107 117.7(6) . . ?
C60 N62 C63 129.5(6) . . ?
C24 N26 C27 127.9(6) . . ?
C271 N270 C266 117.7(6) . . ?
C236 O237 C238 117.8(7) . . ?
C285 N284 C283 116.2(6) . . ?
C234 N233 C227 114.8(6) . . ?
C70 N69 C67 116.4(6) . . ?
C75 N77 C78 127.6(5) . . ?
C273 O274 C275 117.1(6) . . ?
C103 N102 C101 117.8(5) . . ?
C202 N204 C205 130.7(6) . . ?
C253 O254 C255 117.3(6) . . ?
C251 N250 C246 118.1(6) . . ?
C14 N13 C9 116.2(5) . . ?
C93 N95 C96 127.3(6) . . ?
C214 N213 C209 115.5(5) . . ?
C108 N110 C111 129.5(6) . . ?
C276 N278 C279 132.5(6) . . ?
C259 N261 C262 129.3(6) . . ?
C301 N302 C303 118.4(8) . . ?
C118 N117 C116 119.1(6) . . ?
C242 N241 C239 130.1(6) . . ?
C308 N310 C311 127.7(7) . . ?
C318 N317 C316 116.8(7) . . ?
C222 N224 C225 128.6(6) . . ?
C287 O288 C289 117.4(7) . . ?
C216 O217 C218 117.7(6) . . ?
C293 N295 C296 131.3(7) . . ?
C54 O55 C56 118.9(8) . . ?
C2 N4 C5 128.0(7) . . ?
N102 C103 C108 117.9(6) . . ?
N102 C103 C104 124.9(6) . . ?
C104 C103 C108 117.1(6) . . ?
N35 C36 C41 116.8(6) . . ?
N35 C36 C37 124.0(5) . . ?
C37 C36 C41 119.2(6) . . ?
C87 O88 C89 116.2(10) . . ?
O33 C32 C27 117.9(5) . . ?
O33 C32 C31 121.6(5) . . ?
C27 C32 C31 120.3(5) . . ?
O42 C41 N43 125.3(6) . . ?
O42 C41 C36 121.8(6) . . ?
N43 C41 C36 113.0(6) . . ?
N26 C27 C28 123.5(6) . . ?
C32 C27 N26 116.8(5) . . ?
C32 C27 C28 119.6(5) . . ?
N270 C266 C267 118.9(6) . . ?
N270 C266 C265 122.7(6) . . ?
C265 C266 C267 118.3(6) . . ?
C16 O17 C18 115.5(7) . . ?
N62 C63 C68 116.8(5) . . ?
N62 C63 C64 122.4(6) . . ?
C68 C63 C64 120.7(6) . . ?
C305 O306 C307 114.7(10) . . ?
N35 C31 C32 118.8(5) . . ?
N35 C31 C30 123.1(5) . . ?
C30 C31 C32 118.1(5) . . ?
O109 C108 N110 126.0(6) . . ?
O109 C108 C103 121.9(6) . . ?
N110 C108 C103 112.1(6) . . ?
N117 C116 C111 115.9(6) . . ?
N117 C116 C115 122.8(6) . . ?
C115 C116 C111 121.3(6) . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 C38 123.4(6) . . ?
C38 C30 C31 117.0(6) . . ?
O248 C247 C246 123.5(6) . . ?
C242 C247 O248 115.0(6) . . ?
C242 C247 C246 121.4(6) . . ?
O004 C68 C63 114.1(5) . . ?
O004 C68 C67 125.6(6) . . ?
C67 C68 C63 120.1(6) . . ?
O106 C105 C100 114.4(6) . . ?
C104 C105 O106 125.3(7) . . ?
C104 C105 C100 120.3(6) . . ?
N261 C262 C267 117.0(6) . . ?
N261 C262 C263 124.1(6) . . ?
C263 C262 C267 118.9(6) . . ?
N270 C271 C276 118.6(6) . . ?
N270 C271 C272 124.6(6) . . ?
C272 C271 C276 116.8(7) . . ?
C28 C29 C30 121.6(6) . . ?
O39 C38 C30 117.4(6) . . ?
O39 C38 C37 122.9(5) . . ?
C37 C38 C30 119.8(6) . . ?
N69 C67 C68 119.0(6) . . ?
N69 C67 C66 123.5(6) . . ?
C68 C67 C66 117.5(7) . . ?
C29 C28 C27 120.6(6) . . ?
O268 C267 C266 122.9(6) . . ?
O268 C267 C262 116.1(6) . . ?
C262 C267 C266 120.9(6) . . ?
O231 C226 C225 116.7(6) . . ?
O231 C226 C227 121.9(7) . . ?
C225 C226 C227 121.1(6) . . ?
C72 C66 C67 116.0(7) . . ?
C65 C66 C67 119.6(7) . . ?
C65 C66 C72 124.4(6) . . ?
C65 C64 C63 119.3(7) . . ?
O76 C75 N77 124.9(7) . . ?
O76 C75 C70 118.4(7) . . ?
N77 C75 C70 116.7(6) . . ?
N62 C60 C52 115.9(6) . . ?
O61 C60 N62 125.1(7) . . ?
O61 C60 C52 118.9(6) . . ?
O50 C49 C44 116.4(2) . . ?
O50 C49 C48 123.5(2) . . ?
C44 C49 C48 120.0 . . ?
C49 C44 N43 115.3(3) . . ?
C49 C44 C45 120.0 . . ?
C45 C44 N43 124.7(3) . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
N00O C48 C49 120.0 . . ?
N00O C48 C47 120.0 . . ?
C48 N00O C52 120.0 . . ?
N00O C52 C60 116.2(4) . . ?
C53 C52 C60 123.8(4) . . ?
C53 C52 N00O 120.0 . . ?
C52 C53 C54 120.0 . . ?
O55 C54 C47 119.8(4) . . ?
O55 C54 C53 120.2(4) . . ?
C53 C54 C47 120.0 . . ?
N250 C246 C247 119.7(6) . . ?
N250 C246 C245 121.6(7) . . ?
C247 C246 C245 118.6(7) . . ?
N13 C14 C24 116.3(6) . . ?
N13 C14 C15 125.9(6) . . ?
C15 C14 C24 117.8(7) . . ?
N13 C9 C10 119.6(6) . . ?
N13 C9 C8 122.2(7) . . ?
C8 C9 C10 118.2(6) . . ?
C105 C104 C103 117.6(6) . . ?
N213 C209 C210 118.8(5) . . ?
N213 C209 C208 123.1(6) . . ?
C208 C209 C210 118.0(6) . . ?
N233 C234 C235 125.8(7) . . ?
N233 C234 C239 117.9(7) . . ?
C235 C234 C239 116.3(7) . . ?
C38 C37 C36 118.6(5) . . ?
O237 C236 C228 115.6(8) . . ?
C235 C236 O237 124.5(7) . . ?
C235 C236 C228 119.9(7) . . ?
C226 C225 N224 116.5(6) . . ?
C226 C225 C230 119.5(7) . . ?
C230 C225 N224 124.0(7) . . ?
C99 C100 C105 123.3(7) . . ?
C101 C100 C105 117.1(6) . . ?
C101 C100 C99 119.4(7) . . ?
C70 C71 C72 115.9(6) . . ?
O94 C93 N95 127.9(6) . . ?
O94 C93 C85 118.4(6) . . ?
N95 C93 C85 113.6(6) . . ?
O211 C210 C209 126.7(6) . . ?
O211 C210 C205 113.6(5) . . ?
C205 C210 C209 119.6(6) . . ?
O277 C276 N278 122.6(7) . . ?
O277 C276 C271 125.4(7) . . ?
N278 C276 C271 112.0(6) . . ?
O11 C10 C9 126.3(6) . . ?
O11 C10 C5 112.5(7) . . ?
C5 C10 C9 121.2(7) . . ?
C98 C99 C100 119.5(7) . . ?
N284 C283 C279 115.6(6) . . ?
N284 C283 C282 124.7(7) . . ?
C282 C283 C279 119.7(7) . . ?
O294 C293 N295 126.7(7) . . ?
O294 C293 C285 120.8(7) . . ?
N295 C293 C285 112.5(7) . . ?
N261 C259 C251 115.0(6) . . ?
O260 C259 N261 122.2(7) . . ?
O260 C259 C251 122.7(7) . . ?
C236 C235 C234 118.3(7) . . ?
N302 C301 C296 118.2(7) . . ?
N302 C301 C300 124.6(10) . . ?
C296 C301 C300 117.1(10) . . ?
N110 C111 C116 116.1(6) . . ?
C112 C111 N110 124.5(6) . . ?
C112 C111 C116 119.4(6) . . ?
N102 C101 C100 122.2(6) . . ?
N102 C101 C96 117.6(6) . . ?
C100 C101 C96 120.2(6) . . ?
N95 C96 C101 117.0(5) . . ?
C97 C96 N95 124.7(6) . . ?
C97 C96 C101 118.2(6) . . ?
O126 C125 C118 116.4(7) . . ?
O127 C125 O126 123.8(8) . . ?
O127 C125 C118 119.8(8) . . ?
N284 C285 C293 113.3(6) . . ?
N284 C285 C286 126.7(7) . . ?
C286 C285 C293 120.0(7) . . ?
O73 C72 C66 115.2(7) . . ?
O73 C72 C71 123.9(6) . . ?
C71 C72 C66 120.8(6) . . ?
N241 C242 C247 120.4(6) . . ?
N241 C242 C243 121.4(7) . . ?
C247 C242 C243 118.1(7) . . ?
N250 C251 C259 119.2(6) . . ?
N250 C251 C252 124.3(7) . . ?
C252 C251 C259 116.4(7) . . ?
N233 C227 C226 118.0(6) . . ?
N233 C227 C228 126.1(7) . . ?
C228 C227 C226 116.0(7) . . ?
N117 C118 C125 114.9(7) . . ?
N117 C118 C119 123.9(8) . . ?
C119 C118 C125 121.1(8) . . ?
C79 C78 N77 124.4(3) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 N77 115.6(3) . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 N84 120.0 . . ?
N84 C83 C78 120.0 . . ?
C85 N84 C83 120.0 . . ?
N84 C85 C93 117.7(4) . . ?
N84 C85 C86 120.0 . . ?
C86 C85 C93 122.0(4) . . ?
C87 C86 C85 120.0 . . ?
C82 C87 O88 118.8(6) . . ?
C86 C87 O88 120.9(6) . . ?
C86 C87 C82 120.0 . . ?
C116 C115 C120 116.5(7) . . ?
C114 C115 C116 118.3(7) . . ?
C114 C115 C120 125.2(7) . . ?
N69 C70 C75 116.4(6) . . ?
N69 C70 C71 127.3(7) . . ?
C71 C70 C75 116.2(7) . . ?
O274 C273 C272 124.7(7) . . ?
O274 C273 C265 114.7(7) . . ?
C272 C273 C265 120.6(7) . . ?
C64 C65 C66 122.6(6) . . ?
N213 C214 C222 114.9(6) . . ?
N213 C214 C215 127.3(6) . . ?
C215 C214 C222 117.8(7) . . ?
N26 C24 C14 112.9(7) . . ?
O25 C24 N26 125.0(6) . . ?
O25 C24 C14 122.2(6) . . ?
O240 C239 N241 125.3(7) . . ?
O240 C239 C234 121.0(7) . . ?
N241 C239 C234 113.7(7) . . ?
N295 C296 C301 115.1(7) . . ?
C297 C296 N295 121.5(8) . . ?
C297 C296 C301 123.2(8) . . ?
C246 C245 C253 116.9(7) . . ?
C244 C245 C246 118.5(7) . . ?
C244 C245 C253 124.6(7) . . ?
C111 C112 C113 117.6(7) . . ?
C290 O291 Ca00 94.5(8) . . ?
N317 C318 C325 116.6(8) . . ?
N317 C318 C319 124.6(8) . . ?
C319 C318 C325 118.8(9) . . ?
C273 C272 C271 117.3(6) . . ?
C227 C228 C236 115.1(8) . . ?
C227 C228 C229 122.3(7) . . ?
C229 C228 C236 122.6(7) . . ?
N204 C205 C210 116.3(6) . . ?
N204 C205 C206 123.9(6) . . ?
C210 C205 C206 119.8(6) . . ?
C96 C97 C98 120.9(7) . . ?
C253 C252 C251 118.1(7) . . ?
N302 C303 C308 118.2(8) . . ?
N302 C303 C304 123.5(10) . . ?
C304 C303 C308 118.3(9) . . ?
N278 C279 C283 112.8(6) . . ?
C280 C279 N278 128.2(7) . . ?
C280 C279 C283 119.0(7) . . ?
O223 C222 N224 125.8(7) . . ?
O223 C222 C214 122.1(7) . . ?
N224 C222 C214 112.1(7) . . ?
C114 C113 C112 123.1(7) . . ?
N310 C311 C316 114.1(8) . . ?
C312 C311 N310 126.8(8) . . ?
C312 C311 C316 119.0(8) . . ?
C263 C264 C265 124.7(7) . . ?
C283 C282 C287 115.9(7) . . ?
C281 C282 C283 119.7(8) . . ?
C281 C282 C287 124.4(7) . . ?
C115 C120 S121 122.3(6) . . ?
C119 C120 S121 118.9(7) . . ?
C119 C120 C115 118.7(7) . . ?
C244 C243 C242 119.6(8) . . ?
C290 O292 Ca00 89.3(7) . . ?
O288 C287 C282 115.2(7) . . ?
O288 C287 C286 123.7(8) . . ?
C286 C287 C282 121.1(6) . . ?
C243 C244 C245 123.8(7) . . ?
N4 C5 C6 123.5(7) . . ?
C10 C5 N4 118.6(7) . . ?
C10 C5 C6 117.9(7) . . ?
O306 C305 C300 108.8(10) . . ?
C304 C305 O306 129.4(11) . . ?
C304 C305 C300 121.8(8) . . ?
C99 C98 C97 121.6(7) . . ?
N310 C308 C303 117.5(8) . . ?
O309 C308 N310 123.7(9) . . ?
O309 C308 C303 118.8(8) . . ?
C207 C206 C205 121.8(7) . . ?
C264 C263 C262 119.4(7) . . ?
N204 C202 C201 118.2(7) . . ?
O203 C202 N204 121.9(7) . . ?
O203 C202 C201 119.8(7) . . ?
C273 C265 C266 116.9(6) . . ?
C264 C265 C266 117.7(6) . . ?
C264 C265 C273 125.4(7) . . ?
C209 C208 C216 116.5(6) . . ?
C207 C208 C209 121.7(6) . . ?
C207 C208 C216 121.9(7) . . ?
C230 C229 C228 118.7(7) . . ?
C301 C300 C305 112.7(10) . . ?
C299 C300 C301 119.4(11) . . ?
C299 C300 C305 127.9(10) . . ?
C287 C286 C285 115.5(7) . . ?
C113 C114 C115 120.0(7) . . ?
N4 C2 C1 119.0(8) . . ?
O3 C2 N4 122.6(8) . . ?
O3 C2 C1 118.4(8) . . ?
N317 C316 C311 117.9(8) . . ?
N317 C316 C315 123.9(7) . . ?
C311 C316 C315 118.2(8) . . ?
C229 C230 C225 122.2(8) . . ?
O326 C325 O327 124.4(10) . . ?
O326 C325 C318 120.6(9) . . ?
O327 C325 C318 114.9(10) . . ?
C279 C280 C062 118.9(8) . . ?
C9 C8 C16 118.1(6) . . ?
C9 C8 C7 118.9(7) . . ?
C16 C8 C7 123.0(7) . . ?
O17 C16 C8 114.5(7) . . ?
O17 C16 C15 126.8(8) . . ?
C15 C16 C8 118.7(7) . . ?
C206 C207 C208 119.0(7) . . ?
C14 C15 C16 118.9(7) . . ?
C311 C312 C313 121.0(8) . . ?
O254 C253 C245 114.5(7) . . ?
C252 C253 O254 124.6(8) . . ?
C252 C253 C245 120.8(7) . . ?
C118 C119 C120 118.8(8) . . ?
C216 C215 C214 117.7(7) . . ?
C296 C297 C298 117.3(9) . . ?
C7 C6 C5 121.9(7) . . ?
C281 C062 C280 123.9(7) . . ?
C300 C299 C298 124.5(10) . . ?
C305 C304 C303 119.0(9) . . ?
C6 C7 C8 121.9(7) . . ?
C299 C298 C297 118.4(9) . . ?
O217 C216 C208 113.9(6) . . ?
O217 C216 C215 126.3(6) . . ?
C215 C216 C208 119.8(6) . . ?
C062 C281 C282 118.6(8) . . ?
O291 C290 Ca00 60.6(7) . . ?
O291 C290 O292 123.7(13) . . ?
O291 C290 C289 117.9(10) . . ?
O292 C290 Ca00 64.2(7) . . ?
O292 C290 C289 118.4(11) . . ?
C289 C290 Ca00 167.7(6) . . ?
C316 C315 C320 116.5(8) . . ?
C314 C315 C316 120.0(9) . . ?
C314 C315 C320 123.5(10) . . ?
C320 C319 C318 120.1(8) . . ?
C314 C313 C312 122.3(9) . . ?
O288 C289 C290 117.4(8) . . ?
C315 C320 S321 121.0(8) . . ?
C319 C320 S321 121.1(8) . . ?
C319 C320 C315 117.9(9) . . ?
C313 C314 C315 119.1(10) . . ?
O217 C218 C219 110.6(11) . . ?
O254 C255 C256 111.4(9) . . ?
O17 C18 C20 141.9(13) . . ?
O17 C18 C19 83.6(12) . . ?
C20 C18 C19 63.9(12) . . ?
O220 C219 C218 120.9(16) . . ?
O220 C219 O221 129.8(19) . . ?
O221 C219 C218 109.0(18) . . ?
C57 C56 O55 111.0(9) . . ?
C90 C89 O88 109.6(10) . . ?
O59 C57 C56 118.4(11) . . ?
O58 C57 C56 123.5(9) . . ?
O58 C57 O59 118.0(11) . . ?
O258 C256 C255 119.6(11) . . ?
O257 C256 O258 122.6(12) . . ?
O257 C256 C255 117.6(13) . . ?
C20 O22 C19 84.7(17) . . ?
C89 C90 O92 117.8(10) . . ?
O91 C90 C89 115.9(11) . . ?
O91 C90 O92 126.2(11) . . ?
C18 C20 C19 60.0(9) . . ?
O22 C20 C18 108.9(17) . . ?
O22 C20 O23 133(2) . . ?
O22 C20 C19 49.1(11) . . ?
O23 C20 C18 117.6(18) . . ?
O23 C20 C19 176.4(18) . . ?
C19 O21 C19 160(2) 2_656 . ?
C18 C19 C20 56.2(7) . . ?
O22 C19 C18 102.4(13) . . ?
O22 C19 C20 46.3(9) . . ?
O22 C19 O21 108.6(16) . . ?
O21 C19 C18 149.0(18) . . ?
O21 C19 C20 154.6(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.832 -0.803 4848.6 1676.6 ?
2 0.500 -0.042 -0.588 4848.6 1676.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
