# Supplementary Information (SI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2026

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

data_590_a
_database_code_depnum_ccdc_archive 'CCDC 2386437'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_590_a               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.932 Why?
RESPONSE: Data collected on a very small crystal 
;
# Added during the CSD deposition process: Tuesday 24 September 2024 05:25 PM
# end Validation Reply Form

_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.11.24 svn.r209d9fb for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H48 N2 O8), 2(H2 O)'
_chemical_formula_sum            'C66 H100 N4 O18'
_chemical_formula_weight         1237.49
_chemical_absolute_configuration ad
_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 0.0181 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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.33196(14)
_cell_length_b                   8.56872(15)
_cell_length_c                   51.7069(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.7121(18)
_cell_angle_gamma                90.0
_cell_volume                     3241.70(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11535
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.6600
_cell_measurement_theta_min      1.7200
_cell_oxdiff_angle_alpha         89.8786(16)
_cell_oxdiff_angle_beta          93.697(2)
_cell_oxdiff_angle_gamma         90.0344(18)
_cell_oxdiff_length_a            7.33564(19)
_cell_oxdiff_length_b            8.56873(16)
_cell_oxdiff_length_c            51.6802(11)
_cell_oxdiff_measurement_reflns_used 8133
_cell_oxdiff_volume              3241.70(12)
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            15593
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.213
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  43.00   0.50    2.00    --  -45.07  46.00 150.00  198
  2  ω   -120.00 -64.00   0.50    2.00    --  -45.07  46.00 150.00  112
  3  ω      5.00  34.00   0.50    2.00    --  -46.73  55.00 -90.00   58
  4  ω   -117.00 -41.00   0.50    2.00    --  -46.73  55.00 -90.00  152
  5  ω   -197.00 -20.00   0.50    2.00    -- -109.10  28.00-150.00  354
  6  ω    -45.00 -20.00   0.50    2.00    -- -109.10  49.00-140.99   50
  7  ω   -118.00 -61.00   0.50    2.00    -- -109.10  37.00 -30.00  114
  8  ω   -195.00 -58.00   0.50    2.00    -- -109.10  49.00-140.99  274
  9  ω   -163.00-107.00   0.50    2.00    -- -109.10  55.00-138.82  112
 10  ω    -68.00 -34.00   0.50    2.00    -- -109.10   0.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1425075000
_diffrn_orient_matrix_UB_12      0.0205687000
_diffrn_orient_matrix_UB_13      -0.0229834000
_diffrn_orient_matrix_UB_21      -0.1132917000
_diffrn_orient_matrix_UB_22      0.1070865000
_diffrn_orient_matrix_UB_23      0.0166950000
_diffrn_orient_matrix_UB_31      0.1054162000
_diffrn_orient_matrix_UB_32      0.1429372000
_diffrn_orient_matrix_UB_33      -0.0092690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.565
_reflns_Friedel_fraction_max     0.500
_reflns_number_gt                9539
_reflns_number_total             9705
_reflns_odcompleteness_completeness 93.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         9705
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+5.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O00F(H00A,H00B), O00G(H00C,H00D)
2.b Ternary CH refined with riding coordinates:
 C00T(H00T), C00U(H00U), C016(H016), C01D(H4), C01U(H01Y), C01V(H01Z)
2.c Secondary CH2 refined with riding coordinates:
 C017(H1,H), C019(H2,HA), C01B(H3,HB), C01C(H01D,H01E), C01F(H5,HC), C01I(H01F,
 H01H), C01J(H01I,H01J), C01L(H01L,H01M), C01M(H01N,H01O), C01N(H01P,H01Q),
 C01O(H7,HD), C01Q(H01S,H01T), C01S(H01U,H01V), C01T(H01W,H01X), C01X(H01,HG),
 C01Y(H10,HH), C01Z(H11,HI), C020(H02P,H02Q), C021(H02R,H02S), C022(H02A,H02B),
 C023(H02T,H02U), C024(H02V,H02W), C025(H02C,H02D), C026(H02E,H02F), C027(H02G,
 H02H), C028(H02I,H02J), C029(H02X,H02Y), C02A(H02Z,HJ), C02B(H02,HK), C02C(H12,
 HL), C02D(H02K,H02L), C02E(H13,HM)
2.d Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00L(H00L), C00Q(H00Q), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C01G(H01G), C01H(H6), C01K(H01K),
 C01P(H01R), C01W(H9)
2.e Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01R(H8,HE,HF), C02F(H14,HN,HO), C02G(H02M,H02N,H02O)
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O -0.1777(5) 1.8361(4) 0.11445(7) 0.0273(8) Uani 1 1 d . . . . .
O002 O 0.0138(5) 2.0260(4) 0.08169(7) 0.0253(8) Uani 1 1 d . . . . .
O003 O -0.0525(5) 0.9628(4) 0.41989(6) 0.0240(7) Uani 1 1 d . . . . .
O004 O 0.2142(5) 0.9707(4) 0.47969(7) 0.0271(8) Uani 1 1 d . . . . .
O005 O 0.1859(5) 1.5046(4) 0.00884(7) 0.0268(8) Uani 1 1 d . . . . .
O006 O -0.2659(5) 1.1556(4) 0.38606(7) 0.0265(8) Uani 1 1 d . . . . .
O007 O -0.3737(4) 2.2474(4) 0.08531(7) 0.0222(7) Uani 1 1 d . . . . .
O008 O 0.1784(5) 1.4948(4) 0.49029(7) 0.0262(8) Uani 1 1 d . . . . .
O009 O -0.4480(4) 0.7482(4) 0.41435(7) 0.0234(7) Uani 1 1 d . . . . .
O00A O 0.2341(5) 2.0273(4) 0.02165(7) 0.0287(8) Uani 1 1 d . . . . .
O00B O -0.1161(5) 1.6495(5) 0.35125(7) 0.0335(9) Uani 1 1 d . . . . .
O00C O -0.3429(5) 1.6864(4) 0.32071(7) 0.0288(8) Uani 1 1 d . . . . .
O00D O -0.1449(5) 1.3309(5) 0.18133(8) 0.0368(10) Uani 1 1 d . . . . .
O00E O -0.2329(5) 1.2351(5) 0.34518(7) 0.0314(8) Uani 1 1 d . . . . .
O00F O -0.4478(5) 1.7698(5) -0.00252(9) 0.0362(10) Uani 1 1 d G . . . .
H00A H -0.393713 1.686680 -0.007942 0.054 Uiso 1 1 d G U . . .
H00B H -0.377181 1.846447 -0.006563 0.054 Uiso 1 1 d G U . . .
O00G O 0.4471(5) 1.7288(5) 0.49697(9) 0.0380(10) Uani 1 1 d G . . . .
H00C H 0.378644 1.648760 0.496995 0.057 Uiso 1 1 d G U . . .
H00D H 0.375049 1.803528 0.492733 0.057 Uiso 1 1 d G U . . .
N00H N 0.1890(5) 1.2333(5) 0.48509(7) 0.0207(8) Uani 1 1 d . . . . .
H00H H 0.285576 1.231395 0.496110 0.025 Uiso 1 1 calc R U . . .
N00I N -0.0258(5) 1.0996(5) 0.45843(8) 0.0203(8) Uani 1 1 d . . . . .
O00J O -0.1260(6) 1.7585(5) 0.15584(7) 0.0349(9) Uani 1 1 d . . . . .
N00K N 0.0146(6) 1.8967(5) 0.04259(8) 0.0208(9) Uani 1 1 d . . . . .
N00L N 0.2028(5) 1.7666(5) 0.01530(8) 0.0203(8) Uani 1 1 d . . . . .
H00L H 0.288665 1.770215 0.004186 0.024 Uiso 1 1 calc R U . . .
O00M O 0.0487(7) 1.3920(8) 0.15140(9) 0.0616(16) Uani 1 1 d . . . . .
C00N C -0.2689(7) 1.6228(6) 0.34274(10) 0.0240(10) Uani 1 1 d . . . . .
C00O C 0.1300(6) 1.0928(6) 0.47488(9) 0.0195(9) Uani 1 1 d . . . . .
C00P C -0.6846(6) 0.5662(6) 0.41800(9) 0.0229(10) Uani 1 1 d . . . . .
C00Q C -0.1033(6) 1.2418(6) 0.45120(9) 0.0194(9) Uani 1 1 d . . . . .
H00Q H -0.203457 1.241900 0.438597 0.023 Uiso 1 1 calc R U . . .
C00R C -0.0092(7) 1.6188(6) 0.03882(9) 0.0219(10) Uani 1 1 d . . . . .
C00S C -0.0451(7) 1.3789(6) 0.46093(9) 0.0204(10) Uani 1 1 d . . . . .
C00T C -0.0961(7) 0.9554(6) 0.44630(10) 0.0218(10) Uani 1 1 d . . . . .
H00T H -0.033040 0.863754 0.454858 0.026 Uiso 1 1 calc R U . . .
C00U C -0.3700(7) 0.8994(5) 0.41828(9) 0.0202(10) Uani 1 1 d . . . . .
H00U H -0.457978 0.981577 0.411669 0.024 Uiso 1 1 calc R U . . .
C00V C -0.6114(6) 2.4316(6) 0.08094(9) 0.0207(10) Uani 1 1 d . . . . .
C00W C 0.1114(7) 1.3765(6) 0.47973(9) 0.0214(10) Uani 1 1 d . . . . .
C00X C -0.1724(6) 1.7281(6) 0.13353(10) 0.0224(10) Uani 1 1 d . . . . .
C00Y C 0.1555(7) 1.9050(6) 0.02612(9) 0.0221(10) Uani 1 1 d . . . . .
C00Z C -0.8335(7) 0.3778(7) 0.38911(11) 0.0290(12) Uani 1 1 d . . . . .
H00Z H -0.907519 0.354817 0.373819 0.035 Uiso 1 1 calc R U . . .
C010 C -0.5566(7) 2.5531(6) 0.06544(10) 0.0254(11) Uani 1 1 d . . . . .
H010 H -0.495872 2.530662 0.050192 0.030 Uiso 1 1 calc R U . . .
C011 C 0.1291(6) 1.6203(6) 0.02002(9) 0.0201(10) Uani 1 1 d . . . . .
C012 C -0.0571(6) 1.7537(6) 0.04908(9) 0.0194(9) Uani 1 1 d . . . . .
H012 H -0.146110 1.751846 0.061645 0.023 Uiso 1 1 calc R U . . .
C013 C -0.7024(7) 2.4651(6) 0.10293(10) 0.0237(10) Uani 1 1 d . . . . .
H013 H -0.742087 2.382788 0.113518 0.028 Uiso 1 1 calc R U . . .
C014 C -0.6183(7) 0.4451(6) 0.43397(10) 0.0257(11) Uani 1 1 d . . . . .
H014 H -0.544989 0.467861 0.449332 0.031 Uiso 1 1 calc R U . . .
C015 C -0.7920(7) 0.5302(6) 0.39549(10) 0.0267(11) Uani 1 1 d . . . . .
H015 H -0.837005 0.612015 0.384435 0.032 Uiso 1 1 calc R U . . .
C016 C -0.0450(7) 2.0378(6) 0.05500(9) 0.0208(10) Uani 1 1 d . . . . .
H016 H 0.014651 2.130193 0.047279 0.025 Uiso 1 1 calc R U . . .
C017 C -0.6267(7) 0.7313(7) 0.42384(10) 0.0259(11) Uani 1 1 d . . . . .
H1 H -0.713330 0.805780 0.415039 0.031 Uiso 1 1 calc R U . . .
H H -0.622683 0.751160 0.442732 0.031 Uiso 1 1 calc R U . . .
C018 C -0.1017(8) 1.3914(6) 0.15893(10) 0.0254(11) Uani 1 1 d . . . . .
C019 C -0.3029(7) 0.9343(6) 0.44656(10) 0.0242(11) Uani 1 1 d . . . . .
H2 H -0.360890 1.030377 0.452775 0.029 Uiso 1 1 calc R U . . .
HA H -0.332523 0.846582 0.458021 0.029 Uiso 1 1 calc R U . . .
C01A C -0.0817(7) 1.4638(6) 0.04656(10) 0.0260(11) Uani 1 1 d . . . . .
H01A H -0.159691 1.420593 0.032197 0.039 Uiso 1 1 calc R U . . .
H01B H -0.153421 1.476684 0.061763 0.039 Uiso 1 1 calc R U . . .
H01C H 0.020453 1.392566 0.050779 0.039 Uiso 1 1 calc R U . . .
C01B C -0.3637(8) 1.8834(7) 0.28806(10) 0.0269(11) Uani 1 1 d . . . . .
H3 H -0.489686 1.890184 0.293798 0.032 Uiso 1 1 calc R U . . .
HB H -0.366475 1.814100 0.272716 0.032 Uiso 1 1 calc R U . . .
C01C C 0.0681(7) 1.0151(7) 0.22474(10) 0.0270(11) Uani 1 1 d . . . . .
H01D H 0.195084 1.013405 0.219282 0.032 Uiso 1 1 calc R U . . .
H01E H 0.066828 1.078798 0.240700 0.032 Uiso 1 1 calc R U . . .
C01D C -0.1980(7) 0.9025(6) 0.40309(9) 0.0215(10) Uani 1 1 d . . . . .
H4 H -0.167202 0.792921 0.398338 0.026 Uiso 1 1 calc R U . . .
C01E C -0.2730(6) 1.2619(6) 0.36682(10) 0.0232(10) Uani 1 1 d . . . . .
C01F C -0.3329(7) 1.4184(6) 0.37685(10) 0.0254(11) Uani 1 1 d . . . . .
H5 H -0.227184 1.469404 0.386285 0.030 Uiso 1 1 calc R U . . .
HC H -0.427853 1.401467 0.389321 0.030 Uiso 1 1 calc R U . . .
C01G C -0.5896(7) 2.7064(6) 0.07202(12) 0.0311(13) Uani 1 1 d . . . . .
H01G H -0.550750 2.788622 0.061348 0.037 Uiso 1 1 calc R U . . .
C01H C -0.7665(7) 0.2572(7) 0.40518(11) 0.0299(11) Uani 1 1 d . . . . .
H6 H -0.794758 0.151965 0.400739 0.036 Uiso 1 1 calc R U . . .
C01I C -0.5593(7) 2.2651(6) 0.07518(10) 0.0265(11) Uani 1 1 d . . . . .
H01F H -0.640122 2.191066 0.083677 0.032 Uiso 1 1 calc R U . . .
H01H H -0.569409 2.245503 0.056276 0.032 Uiso 1 1 calc R U . . .
C01J C -0.1199(7) 1.9915(6) 0.12214(10) 0.0238(10) Uani 1 1 d . . . . .
H01I H 0.003711 1.988277 0.131048 0.029 Uiso 1 1 calc R U . . .
H01J H -0.205532 2.036720 0.134133 0.029 Uiso 1 1 calc R U . . .
C01K C -0.7359(7) 2.6200(7) 0.10952(11) 0.0327(13) Uani 1 1 d . . . . .
H01K H -0.797893 2.642673 0.124649 0.039 Uiso 1 1 calc R U . . .
C01L C 0.3188(8) 0.0610(6) 0.33838(11) 0.0301(12) Uani 1 1 d . . . . .
H01L H 0.313899 0.127396 0.353987 0.036 Uiso 1 1 calc R U . . .
H01M H 0.445452 0.064808 0.332824 0.036 Uiso 1 1 calc R U . . .
C01M C -0.2269(7) 1.5720(6) 0.12313(10) 0.0243(10) Uani 1 1 d . . . . .
H01N H -0.127425 1.530544 0.113035 0.029 Uiso 1 1 calc R U . . .
H01O H -0.336825 1.583869 0.111123 0.029 Uiso 1 1 calc R U . . .
C01N C 0.2398(8) 0.2977(7) 0.31046(11) 0.0297(12) Uani 1 1 d . . . . .
H01P H 0.229916 0.362489 0.326155 0.036 Uiso 1 1 calc R U . . .
H01Q H 0.368729 0.301084 0.305879 0.036 Uiso 1 1 calc R U . . .
C01O C -0.6030(7) 2.8457(7) 0.17437(11) 0.0296(12) Uani 1 1 d . . . . .
H7 H -0.735324 2.849754 0.177081 0.036 Uiso 1 1 calc R U . . .
HD H -0.586728 2.784739 0.158412 0.036 Uiso 1 1 calc R U . . .
C01P C -0.6793(7) 2.7406(7) 0.09420(12) 0.0326(13) Uani 1 1 d . . . . .
H01R H -0.701656 2.845890 0.098787 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.0641(8) 0.6093(7) 0.25960(10) 0.0303(12) Uani 1 1 d . . . . .
H01S H -0.066286 0.610030 0.263537 0.036 Uiso 1 1 calc R U . . .
H01T H 0.075484 0.543289 0.244069 0.036 Uiso 1 1 calc R U . . .
C01R C -0.1253(7) 1.5313(6) 0.45273(10) 0.0252(11) Uani 1 1 d . . . . .
H8 H -0.164264 1.587407 0.467950 0.038 Uiso 1 1 calc R U . . .
HE H -0.231092 1.513995 0.440495 0.038 Uiso 1 1 calc R U . . .
HF H -0.033614 1.593346 0.444347 0.038 Uiso 1 1 calc R U . . .
C01S C 0.1227(8) 0.7772(6) 0.25333(10) 0.0287(11) Uani 1 1 d . . . . .
H01U H 0.111973 0.843074 0.268887 0.034 Uiso 1 1 calc R U . . .
H01V H 0.252801 0.776373 0.249275 0.034 Uiso 1 1 calc R U . . .
C01T C 0.1763(8) 0.5365(7) 0.28240(11) 0.0303(12) Uani 1 1 d . . . . .
H01W H 0.306856 0.537543 0.278559 0.036 Uiso 1 1 calc R U . . .
H01X H 0.163298 0.601766 0.297964 0.036 Uiso 1 1 calc R U . . .
C01U C -0.1181(6) 2.0891(6) 0.09767(9) 0.0221(10) Uani 1 1 d . . . . .
H01Y H -0.081338 2.198092 0.102564 0.026 Uiso 1 1 calc R U . . .
C01V C -0.3009(6) 2.0946(5) 0.08165(9) 0.0202(10) Uani 1 1 d . . . . .
H01Z H -0.386013 2.012932 0.087610 0.024 Uiso 1 1 calc R U . . .
C01W C -0.6598(8) 0.2895(6) 0.42739(11) 0.0288(11) Uani 1 1 d . . . . .
H9 H -0.614381 0.206894 0.438236 0.035 Uiso 1 1 calc R U . . .
C01X C -0.0554(8) 1.0916(7) 0.20348(10) 0.0299(12) Uani 1 1 d . . . . .
H01 H -0.051822 1.029309 0.187402 0.036 Uiso 1 1 calc R U . . .
HG H -0.182792 1.091168 0.208760 0.036 Uiso 1 1 calc R U . . .
C01Y C -0.5684(8) 2.5989(7) 0.20296(10) 0.0301(12) Uani 1 1 d . . . . .
H10 H -0.696896 2.602605 0.207750 0.036 Uiso 1 1 calc R U . . .
HH H -0.563844 2.534475 0.187122 0.036 Uiso 1 1 calc R U . . .
C01Z C -0.4504(8) 2.5235(6) 0.22490(11) 0.0299(12) Uani 1 1 d . . . . .
H11 H -0.321489 2.524781 0.220255 0.036 Uiso 1 1 calc R U . . .
HI H -0.458296 2.587415 0.240728 0.036 Uiso 1 1 calc R U . . .
C020 C -0.3026(8) 2.0449(6) 0.28021(10) 0.0272(11) Uani 1 1 d . . . . .
H02P H -0.178021 2.037713 0.273990 0.033 Uiso 1 1 calc R U . . .
H02Q H -0.296628 2.113531 0.295644 0.033 Uiso 1 1 calc R U . . .
C021 C -0.5035(8) 2.7646(6) 0.19728(10) 0.0285(11) Uani 1 1 d . . . . .
H02R H -0.516376 2.829285 0.212927 0.034 Uiso 1 1 calc R U . . .
H02S H -0.371734 2.760282 0.194176 0.034 Uiso 1 1 calc R U . . .
C022 C -0.2677(7) 1.4552(6) 0.14385(10) 0.0282(11) Uani 1 1 d . . . . .
H02A H -0.347652 1.505490 0.156121 0.034 Uiso 1 1 calc R U . . .
H02B H -0.336541 1.367000 0.135603 0.034 Uiso 1 1 calc R U . . .
C023 C -0.4288(8) 2.1185(7) 0.25914(10) 0.0287(12) Uani 1 1 d . . . . .
H02T H -0.427198 2.053756 0.243293 0.034 Uiso 1 1 calc R U . . .
H02U H -0.555186 2.117529 0.264829 0.034 Uiso 1 1 calc R U . . .
C024 C -0.2120(7) 1.0002(6) 0.37860(10) 0.0252(11) Uani 1 1 d . . . . .
H02V H -0.092670 1.003440 0.370682 0.030 Uiso 1 1 calc R U . . .
H02W H -0.304077 0.955305 0.365864 0.030 Uiso 1 1 calc R U . . .
C025 C -0.2514(7) 2.0624(6) 0.05364(9) 0.0231(10) Uani 1 1 d . . . . .
H02C H -0.315563 1.968113 0.046721 0.028 Uiso 1 1 calc R U . . .
H02D H -0.286158 2.152026 0.042289 0.028 Uiso 1 1 calc R U . . .
C026 C 0.0100(8) 0.8497(7) 0.23075(10) 0.0287(12) Uani 1 1 d . . . . .
H02E H 0.021032 0.784118 0.215161 0.034 Uiso 1 1 calc R U . . .
H02F H -0.120164 0.850389 0.234768 0.034 Uiso 1 1 calc R U . . .
C027 C 0.1919(8) 0.1292(6) 0.31703(11) 0.0293(12) Uani 1 1 d . . . . .
H02G H 0.064939 0.125577 0.322455 0.035 Uiso 1 1 calc R U . . .
H02H H 0.197566 0.064171 0.301276 0.035 Uiso 1 1 calc R U . . .
C028 C 0.1217(8) 0.3698(6) 0.28850(11) 0.0295(12) Uani 1 1 d . . . . .
H02I H -0.007241 0.369006 0.293126 0.035 Uiso 1 1 calc R U . . .
H02J H 0.129980 0.305006 0.272769 0.035 Uiso 1 1 calc R U . . .
C029 C -0.2416(8) 1.8114(7) 0.30951(11) 0.0291(12) Uani 1 1 d . . . . .
H02X H -0.128845 1.770139 0.302474 0.035 Uiso 1 1 calc R U . . .
H02Y H -0.206786 1.890690 0.322853 0.035 Uiso 1 1 calc R U . . .
C02A C -0.3785(8) 2.2844(7) 0.25249(11) 0.0300(12) Uani 1 1 d . . . . .
H02Z H -0.251222 2.285449 0.247168 0.036 Uiso 1 1 calc R U . . .
HJ H -0.382521 2.349324 0.268271 0.036 Uiso 1 1 calc R U . . .
C02B C -0.4083(7) 1.5268(7) 0.35550(11) 0.0306(12) Uani 1 1 d . . . . .
H02 H -0.475602 1.463252 0.342038 0.037 Uiso 1 1 calc R U . . .
HK H -0.497362 1.598308 0.362883 0.037 Uiso 1 1 calc R U . . .
C02C C -0.5316(8) 3.0107(7) 0.17092(11) 0.0335(12) Uani 1 1 d . . . . .
H12 H -0.551894 3.071158 0.186788 0.040 Uiso 1 1 calc R U . . .
HL H -0.398071 3.005416 0.169184 0.040 Uiso 1 1 calc R U . . .
C02D C 0.0002(8) 1.2576(8) 0.19795(11) 0.0334(12) Uani 1 1 d . . . . .
H02K H 0.019103 1.316448 0.214385 0.040 Uiso 1 1 calc R U . . .
H02L H 0.116174 1.258152 0.189163 0.040 Uiso 1 1 calc R U . . .
C02E C -0.5022(8) 2.3582(7) 0.23096(11) 0.0313(12) Uani 1 1 d . . . . .
H13 H -0.497344 2.294277 0.215072 0.038 Uiso 1 1 calc R U . . .
HM H -0.629824 2.356764 0.236169 0.038 Uiso 1 1 calc R U . . .
C02F C -0.6181(8) 3.0976(8) 0.14786(13) 0.0400(15) Uani 1 1 d . . . . .
H14 H -0.591223 3.043108 0.131882 0.060 Uiso 1 1 calc R U . . .
HN H -0.568533 3.203738 0.147550 0.060 Uiso 1 1 calc R U . . .
HO H -0.750738 3.102353 0.149180 0.060 Uiso 1 1 calc R U . . .
C02G C 0.2750(8) -0.1075(7) 0.34576(12) 0.0357(13) Uani 1 1 d . . . . .
H02M H 0.304424 -0.177679 0.331662 0.054 Uiso 1 1 calc R U . . .
H02N H 0.144745 -0.116206 0.348732 0.054 Uiso 1 1 calc R U . . .
H02O H 0.347818 -0.136207 0.361606 0.054 Uiso 1 1 calc R U . . .


_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
O001 C00X 1.352(6) . ?
O001 C01J 1.445(6) . ?
O002 C016 1.422(6) . ?
O002 C01U 1.419(6) . ?
O003 C00T 1.424(6) . ?
O003 C01D 1.428(6) . ?
O004 C00O 1.232(6) . ?
O005 C011 1.233(6) . ?
O006 C01E 1.348(6) . ?
O006 C024 1.449(6) . ?
O007 C01I 1.434(6) . ?
O007 C01V 1.431(6) . ?
O008 C00W 1.238(6) . ?
O009 C00U 1.426(6) . ?
O009 C017 1.436(6) . ?
O00A C00Y 1.225(6) . ?
O00B C00N 1.199(6) . ?
O00C C00N 1.345(6) . ?
O00C C029 1.446(6) . ?
O00D C018 1.326(7) . ?
O00D C02D 1.465(6) . ?
O00E C01E 1.197(6) . ?
O00F H00A 0.8702 . ?
O00F H00B 0.8703 . ?
O00G H00C 0.8500 . ?
O00G H00D 0.8496 . ?
N00H H00H 0.8800 . ?
N00H C00O 1.374(6) . ?
N00H C00W 1.374(7) . ?
N00I C00O 1.381(6) . ?
N00I C00Q 1.386(6) . ?
N00I C00T 1.464(6) . ?
O00J C00X 1.210(6) . ?
N00K C00Y 1.383(7) . ?
N00K C012 1.383(6) . ?
N00K C016 1.450(6) . ?
N00L H00L 0.8800 . ?
N00L C00Y 1.365(7) . ?
N00L C011 1.393(6) . ?
O00M C018 1.193(7) . ?
C00N C02B 1.497(8) . ?
C00P C014 1.394(7) . ?
C00P C015 1.397(7) . ?
C00P C017 1.502(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.336(7) . ?
C00R C011 1.450(8) . ?
C00R C012 1.329(7) . ?
C00R C01A 1.494(7) . ?
C00S C00W 1.455(7) . ?
C00S C01R 1.483(7) . ?
C00T H00T 1.0000 . ?
C00T C019 1.528(7) . ?
C00U H00U 1.0000 . ?
C00U C019 1.541(6) . ?
C00U C01D 1.529(8) . ?
C00V C010 1.390(7) . ?
C00V C013 1.385(7) . ?
C00V C01I 1.511(7) . ?
C00X C01M 1.487(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.376(8) . ?
C00Z C01H 1.396(8) . ?
C010 H010 0.9500 . ?
C010 C01G 1.382(8) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01K 1.396(8) . ?
C014 H014 0.9500 . ?
C014 C01W 1.405(8) . ?
C015 H015 0.9500 . ?
C016 H016 1.0000 . ?
C016 C025 1.525(7) . ?
C017 H1 0.9900 . ?
C017 H 0.9900 . ?
C018 C022 1.505(7) . ?
C019 H2 0.9900 . ?
C019 HA 0.9900 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H3 0.9900 . ?
C01B HB 0.9900 . ?
C01B C020 1.518(7) . ?
C01B C029 1.511(7) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01C C01X 1.526(7) . ?
C01C C026 1.518(8) . ?
C01D H4 1.0000 . ?
C01D C024 1.516(7) . ?
C01E C01F 1.513(7) . ?
C01F H5 0.9900 . ?
C01F HC 0.9900 . ?
C01F C02B 1.519(7) . ?
C01G H01G 0.9500 . ?
C01G C01P 1.390(9) . ?
C01H H6 0.9500 . ?
C01H C01W 1.375(8) . ?
C01I H01F 0.9900 . ?
C01I H01H 0.9900 . ?
C01J H01I 0.9900 . ?
C01J H01J 0.9900 . ?
C01J C01U 1.518(7) . ?
C01K H01K 0.9500 . ?
C01K C01P 1.382(9) . ?
C01L H01L 0.9900 . ?
C01L H01M 0.9900 . ?
C01L C027 1.514(7) . ?
C01L C02G 1.532(8) . ?
C01M H01N 0.9900 . ?
C01M H01O 0.9900 . ?
C01M C022 1.510(7) . ?
C01N H01P 0.9900 . ?
C01N H01Q 0.9900 . ?
C01N C027 1.529(8) . ?
C01N C028 1.514(7) . ?
C01O H7 0.9900 . ?
C01O HD 0.9900 . ?
C01O C021 1.519(7) . ?
C01O C02C 1.522(8) . ?
C01P H01R 0.9500 . ?
C01Q H01S 0.9900 . ?
C01Q H01T 0.9900 . ?
C01Q C01S 1.542(8) . ?
C01Q C01T 1.527(7) . ?
C01R H8 0.9800 . ?
C01R HE 0.9800 . ?
C01R HF 0.9800 . ?
C01S H01U 0.9900 . ?
C01S H01V 0.9900 . ?
C01S C026 1.519(7) . ?
C01T H01W 0.9900 . ?
C01T H01X 0.9900 . ?
C01T C028 1.522(8) . ?
C01U H01Y 1.0000 . ?
C01U C01V 1.530(6) . ?
C01V H01Z 1.0000 . ?
C01V C025 1.540(7) . ?
C01W H9 0.9500 . ?
C01X H01 0.9900 . ?
C01X HG 0.9900 . ?
C01X C02D 1.512(8) . ?
C01Y H10 0.9900 . ?
C01Y HH 0.9900 . ?
C01Y C01Z 1.525(7) . ?
C01Y C021 1.532(8) . ?
C01Z H11 0.9900 . ?
C01Z HI 0.9900 . ?
C01Z C02E 1.505(8) . ?
C020 H02P 0.9900 . ?
C020 H02Q 0.9900 . ?
C020 C023 1.520(7) . ?
C021 H02R 0.9900 . ?
C021 H02S 0.9900 . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C023 H02T 0.9900 . ?
C023 H02U 0.9900 . ?
C023 C02A 1.514(8) . ?
C024 H02V 0.9900 . ?
C024 H02W 0.9900 . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C026 H02E 0.9900 . ?
C026 H02F 0.9900 . ?
C027 H02G 0.9900 . ?
C027 H02H 0.9900 . ?
C028 H02I 0.9900 . ?
C028 H02J 0.9900 . ?
C029 H02X 0.9900 . ?
C029 H02Y 0.9900 . ?
C02A H02Z 0.9900 . ?
C02A HJ 0.9900 . ?
C02A C02E 1.527(7) . ?
C02B H02 0.9900 . ?
C02B HK 0.9900 . ?
C02C H12 0.9900 . ?
C02C HL 0.9900 . ?
C02C C02F 1.510(8) . ?
C02D H02K 0.9900 . ?
C02D H02L 0.9900 . ?
C02E H13 0.9900 . ?
C02E HM 0.9900 . ?
C02F H14 0.9800 . ?
C02F HN 0.9800 . ?
C02F HO 0.9800 . ?
C02G H02M 0.9800 . ?
C02G H02N 0.9800 . ?
C02G H02O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00X O001 C01J 115.9(4) . . ?
C01U O002 C016 111.2(3) . . ?
C00T O003 C01D 111.2(4) . . ?
C01E O006 C024 115.1(4) . . ?
C01V O007 C01I 113.7(4) . . ?
C00U O009 C017 114.2(4) . . ?
C00N O00C C029 116.8(4) . . ?
C018 O00D C02D 118.4(4) . . ?
H00A O00F H00B 104.5 . . ?
H00C O00G H00D 104.6 . . ?
C00O N00H H00H 116.9 . . ?
C00O N00H C00W 126.2(4) . . ?
C00W N00H H00H 116.9 . . ?
C00O N00I C00Q 120.8(4) . . ?
C00O N00I C00T 118.9(4) . . ?
C00Q N00I C00T 120.0(4) . . ?
C00Y N00K C012 120.4(4) . . ?
C00Y N00K C016 119.2(4) . . ?
C012 N00K C016 120.1(4) . . ?
C00Y N00L H00L 116.6 . . ?
C00Y N00L C011 126.8(4) . . ?
C011 N00L H00L 116.6 . . ?
O00B C00N O00C 123.3(5) . . ?
O00B C00N C02B 126.2(5) . . ?
O00C C00N C02B 110.3(4) . . ?
O004 C00O N00H 121.7(4) . . ?
O004 C00O N00I 123.0(4) . . ?
N00H C00O N00I 115.3(4) . . ?
C014 C00P C015 119.0(5) . . ?
C014 C00P C017 119.9(4) . . ?
C015 C00P C017 120.8(5) . . ?
N00I C00Q H00Q 118.1 . . ?
C00S C00Q N00I 123.8(4) . . ?
C00S C00Q H00Q 118.1 . . ?
C011 C00R C01A 117.6(4) . . ?
C012 C00R C011 118.3(5) . . ?
C012 C00R C01A 124.0(5) . . ?
C00Q C00S C00W 117.2(4) . . ?
C00Q C00S C01R 123.8(4) . . ?
C00W C00S C01R 118.9(4) . . ?
O003 C00T N00I 106.2(4) . . ?
O003 C00T H00T 109.5 . . ?
O003 C00T C019 107.3(4) . . ?
N00I C00T H00T 109.5 . . ?
N00I C00T C019 114.7(4) . . ?
C019 C00T H00T 109.5 . . ?
O009 C00U H00U 110.3 . . ?
O009 C00U C019 114.3(4) . . ?
O009 C00U C01D 106.2(4) . . ?
C019 C00U H00U 110.3 . . ?
C01D C00U H00U 110.3 . . ?
C01D C00U C019 105.1(4) . . ?
C010 C00V C01I 120.5(5) . . ?
C013 C00V C010 119.4(5) . . ?
C013 C00V C01I 119.9(5) . . ?
O008 C00W N00H 119.7(4) . . ?
O008 C00W C00S 123.8(5) . . ?
N00H C00W C00S 116.4(4) . . ?
O001 C00X C01M 111.0(4) . . ?
O00J C00X O001 122.8(5) . . ?
O00J C00X C01M 126.2(5) . . ?
O00A C00Y N00K 122.6(5) . . ?
O00A C00Y N00L 122.1(5) . . ?
N00L C00Y N00K 115.3(4) . . ?
C015 C00Z H00Z 120.1 . . ?
C015 C00Z C01H 119.7(5) . . ?
C01H C00Z H00Z 120.1 . . ?
C00V C010 H010 119.7 . . ?
C01G C010 C00V 120.6(5) . . ?
C01G C010 H010 119.7 . . ?
O005 C011 N00L 119.6(4) . . ?
O005 C011 C00R 125.4(5) . . ?
N00L C011 C00R 114.9(4) . . ?
N00K C012 H012 118.0 . . ?
C00R C012 N00K 124.0(4) . . ?
C00R C012 H012 118.0 . . ?
C00V C013 H013 120.0 . . ?
C00V C013 C01K 120.0(5) . . ?
C01K C013 H013 120.0 . . ?
C00P C014 H014 120.0 . . ?
C00P C014 C01W 120.1(5) . . ?
C01W C014 H014 120.0 . . ?
C00P C015 H015 119.6 . . ?
C00Z C015 C00P 120.9(5) . . ?
C00Z C015 H015 119.6 . . ?
O002 C016 N00K 106.8(4) . . ?
O002 C016 H016 109.3 . . ?
O002 C016 C025 107.0(4) . . ?
N00K C016 H016 109.3 . . ?
N00K C016 C025 114.9(4) . . ?
C025 C016 H016 109.3 . . ?
O009 C017 C00P 106.2(4) . . ?
O009 C017 H1 110.5 . . ?
O009 C017 H 110.5 . . ?
C00P C017 H1 110.5 . . ?
C00P C017 H 110.5 . . ?
H1 C017 H 108.7 . . ?
O00D C018 C022 111.4(5) . . ?
O00M C018 O00D 124.4(5) . . ?
O00M C018 C022 124.3(5) . . ?
C00T C019 C00U 105.7(4) . . ?
C00T C019 H2 110.6 . . ?
C00T C019 HA 110.6 . . ?
C00U C019 H2 110.6 . . ?
C00U C019 HA 110.6 . . ?
H2 C019 HA 108.7 . . ?
C00R C01A H01A 109.5 . . ?
C00R C01A H01B 109.5 . . ?
C00R C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
H3 C01B HB 107.7 . . ?
C020 C01B H3 108.9 . . ?
C020 C01B HB 108.9 . . ?
C029 C01B H3 108.9 . . ?
C029 C01B HB 108.9 . . ?
C029 C01B C020 113.4(4) . . ?
H01D C01C H01E 107.8 . . ?
C01X C01C H01D 109.0 . . ?
C01X C01C H01E 109.0 . . ?
C026 C01C H01D 109.0 . . ?
C026 C01C H01E 109.0 . . ?
C026 C01C C01X 112.8(4) . . ?
O003 C01D C00U 107.6(4) . . ?
O003 C01D H4 108.5 . . ?
O003 C01D C024 108.4(4) . . ?
C00U C01D H4 108.5 . . ?
C024 C01D C00U 115.2(4) . . ?
C024 C01D H4 108.5 . . ?
O006 C01E C01F 110.2(4) . . ?
O00E C01E O006 124.0(5) . . ?
O00E C01E C01F 125.8(5) . . ?
C01E C01F H5 109.0 . . ?
C01E C01F HC 109.0 . . ?
C01E C01F C02B 113.1(5) . . ?
H5 C01F HC 107.8 . . ?
C02B C01F H5 109.0 . . ?
C02B C01F HC 109.0 . . ?
C010 C01G H01G 119.9 . . ?
C010 C01G C01P 120.2(5) . . ?
C01P C01G H01G 119.9 . . ?
C00Z C01H H6 119.7 . . ?
C01W C01H C00Z 120.5(5) . . ?
C01W C01H H6 119.7 . . ?
O007 C01I C00V 105.9(4) . . ?
O007 C01I H01F 110.6 . . ?
O007 C01I H01H 110.6 . . ?
C00V C01I H01F 110.6 . . ?
C00V C01I H01H 110.6 . . ?
H01F C01I H01H 108.7 . . ?
O001 C01J H01I 110.3 . . ?
O001 C01J H01J 110.3 . . ?
O001 C01J C01U 107.3(4) . . ?
H01I C01J H01J 108.5 . . ?
C01U C01J H01I 110.3 . . ?
C01U C01J H01J 110.3 . . ?
C013 C01K H01K 119.8 . . ?
C01P C01K C013 120.5(5) . . ?
C01P C01K H01K 119.8 . . ?
H01L C01L H01M 107.6 . . ?
C027 C01L H01L 108.6 . . ?
C027 C01L H01M 108.6 . . ?
C027 C01L C02G 114.6(5) . . ?
C02G C01L H01L 108.6 . . ?
C02G C01L H01M 108.6 . . ?
C00X C01M H01N 108.8 . . ?
C00X C01M H01O 108.8 . . ?
C00X C01M C022 113.6(4) . . ?
H01N C01M H01O 107.7 . . ?
C022 C01M H01N 108.8 . . ?
C022 C01M H01O 108.8 . . ?
H01P C01N H01Q 107.5 . . ?
C027 C01N H01P 108.5 . . ?
C027 C01N H01Q 108.5 . . ?
C028 C01N H01P 108.5 . . ?
C028 C01N H01Q 108.5 . . ?
C028 C01N C027 115.1(5) . . ?
H7 C01O HD 108.0 . . ?
C021 C01O H7 109.4 . . ?
C021 C01O HD 109.4 . . ?
C021 C01O C02C 111.4(4) . . ?
C02C C01O H7 109.4 . . ?
C02C C01O HD 109.4 . . ?
C01G C01P H01R 120.3 . . ?
C01K C01P C01G 119.4(5) . . ?
C01K C01P H01R 120.3 . . ?
H01S C01Q H01T 107.7 . . ?
C01S C01Q H01S 108.9 . . ?
C01S C01Q H01T 108.9 . . ?
C01T C01Q H01S 108.9 . . ?
C01T C01Q H01T 108.9 . . ?
C01T C01Q C01S 113.6(4) . . ?
C00S C01R H8 109.5 . . ?
C00S C01R HE 109.5 . . ?
C00S C01R HF 109.5 . . ?
H8 C01R HE 109.5 . . ?
H8 C01R HF 109.5 . . ?
HE C01R HF 109.5 . . ?
C01Q C01S H01U 108.9 . . ?
C01Q C01S H01V 108.9 . . ?
H01U C01S H01V 107.7 . . ?
C026 C01S C01Q 113.5(4) . . ?
C026 C01S H01U 108.9 . . ?
C026 C01S H01V 108.9 . . ?
C01Q C01T H01W 108.7 . . ?
C01Q C01T H01X 108.7 . . ?
H01W C01T H01X 107.6 . . ?
C028 C01T C01Q 114.1(4) . . ?
C028 C01T H01W 108.7 . . ?
C028 C01T H01X 108.7 . . ?
O002 C01U C01J 108.5(4) . . ?
O002 C01U H01Y 108.7 . . ?
O002 C01U C01V 107.6(4) . . ?
C01J C01U H01Y 108.7 . . ?
C01J C01U C01V 114.5(4) . . ?
C01V C01U H01Y 108.7 . . ?
O007 C01V C01U 106.1(4) . . ?
O007 C01V H01Z 110.7 . . ?
O007 C01V C025 113.7(4) . . ?
C01U C01V H01Z 110.7 . . ?
C01U C01V C025 104.6(4) . . ?
C025 C01V H01Z 110.7 . . ?
C014 C01W H9 120.1 . . ?
C01H C01W C014 119.7(5) . . ?
C01H C01W H9 120.1 . . ?
C01C C01X H01 109.1 . . ?
C01C C01X HG 109.1 . . ?
H01 C01X HG 107.8 . . ?
C02D C01X C01C 112.7(4) . . ?
C02D C01X H01 109.1 . . ?
C02D C01X HG 109.1 . . ?
H10 C01Y HH 108.0 . . ?
C01Z C01Y H10 109.3 . . ?
C01Z C01Y HH 109.3 . . ?
C01Z C01Y C021 111.5(4) . . ?
C021 C01Y H10 109.3 . . ?
C021 C01Y HH 109.3 . . ?
C01Y C01Z H11 108.6 . . ?
C01Y C01Z HI 108.6 . . ?
H11 C01Z HI 107.6 . . ?
C02E C01Z C01Y 114.5(5) . . ?
C02E C01Z H11 108.6 . . ?
C02E C01Z HI 108.6 . . ?
C01B C020 H02P 108.9 . . ?
C01B C020 H02Q 108.9 . . ?
C01B C020 C023 113.2(4) . . ?
H02P C020 H02Q 107.8 . . ?
C023 C020 H02P 108.9 . . ?
C023 C020 H02Q 108.9 . . ?
C01O C021 C01Y 115.7(4) . . ?
C01O C021 H02R 108.4 . . ?
C01O C021 H02S 108.4 . . ?
C01Y C021 H02R 108.4 . . ?
C01Y C021 H02S 108.4 . . ?
H02R C021 H02S 107.4 . . ?
C018 C022 C01M 114.7(4) . . ?
C018 C022 H02A 108.6 . . ?
C018 C022 H02B 108.6 . . ?
C01M C022 H02A 108.6 . . ?
C01M C022 H02B 108.6 . . ?
H02A C022 H02B 107.6 . . ?
C020 C023 H02T 108.8 . . ?
C020 C023 H02U 108.8 . . ?
H02T C023 H02U 107.7 . . ?
C02A C023 C020 114.0(4) . . ?
C02A C023 H02T 108.8 . . ?
C02A C023 H02U 108.8 . . ?
O006 C024 C01D 106.9(4) . . ?
O006 C024 H02V 110.3 . . ?
O006 C024 H02W 110.3 . . ?
C01D C024 H02V 110.3 . . ?
C01D C024 H02W 110.3 . . ?
H02V C024 H02W 108.6 . . ?
C016 C025 C01V 105.9(4) . . ?
C016 C025 H02C 110.5 . . ?
C016 C025 H02D 110.5 . . ?
C01V C025 H02C 110.5 . . ?
C01V C025 H02D 110.5 . . ?
H02C C025 H02D 108.7 . . ?
C01C C026 C01S 113.2(4) . . ?
C01C C026 H02E 108.9 . . ?
C01C C026 H02F 108.9 . . ?
C01S C026 H02E 108.9 . . ?
C01S C026 H02F 108.9 . . ?
H02E C026 H02F 107.8 . . ?
C01L C027 C01N 112.8(4) . . ?
C01L C027 H02G 109.0 . . ?
C01L C027 H02H 109.0 . . ?
C01N C027 H02G 109.0 . . ?
C01N C027 H02H 109.0 . . ?
H02G C027 H02H 107.8 . . ?
C01N C028 C01T 113.1(4) . . ?
C01N C028 H02I 108.9 . . ?
C01N C028 H02J 108.9 . . ?
C01T C028 H02I 108.9 . . ?
C01T C028 H02J 108.9 . . ?
H02I C028 H02J 107.8 . . ?
O00C C029 C01B 107.5(4) . . ?
O00C C029 H02X 110.2 . . ?
O00C C029 H02Y 110.2 . . ?
C01B C029 H02X 110.2 . . ?
C01B C029 H02Y 110.2 . . ?
H02X C029 H02Y 108.5 . . ?
C023 C02A H02Z 108.7 . . ?
C023 C02A HJ 108.7 . . ?
C023 C02A C02E 114.4(5) . . ?
H02Z C02A HJ 107.6 . . ?
C02E C02A H02Z 108.7 . . ?
C02E C02A HJ 108.7 . . ?
C00N C02B C01F 115.4(4) . . ?
C00N C02B H02 108.4 . . ?
C00N C02B HK 108.4 . . ?
C01F C02B H02 108.4 . . ?
C01F C02B HK 108.4 . . ?
H02 C02B HK 107.5 . . ?
C01O C02C H12 108.5 . . ?
C01O C02C HL 108.5 . . ?
H12 C02C HL 107.5 . . ?
C02F C02C C01O 114.9(5) . . ?
C02F C02C H12 108.5 . . ?
C02F C02C HL 108.5 . . ?
O00D C02D C01X 108.7(4) . . ?
O00D C02D H02K 110.0 . . ?
O00D C02D H02L 110.0 . . ?
C01X C02D H02K 110.0 . . ?
C01X C02D H02L 110.0 . . ?
H02K C02D H02L 108.3 . . ?
C01Z C02E C02A 113.3(5) . . ?
C01Z C02E H13 108.9 . . ?
C01Z C02E HM 108.9 . . ?
C02A C02E H13 108.9 . . ?
C02A C02E HM 108.9 . . ?
H13 C02E HM 107.7 . . ?
C02C C02F H14 109.5 . . ?
C02C C02F HN 109.5 . . ?
C02C C02F HO 109.5 . . ?
H14 C02F HN 109.5 . . ?
H14 C02F HO 109.5 . . ?
HN C02F HO 109.5 . . ?
C01L C02G H02M 109.5 . . ?
C01L C02G H02N 109.5 . . ?
C01L C02G H02O 109.5 . . ?
H02M C02G H02N 109.5 . . ?
H02M C02G H02O 109.5 . . ?
H02N C02G H02O 109.5 . . ?

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
O001 C00X C01M C022 -166.2(4) . . . . ?
O001 C01J C01U O002 -63.3(5) . . . . ?
O001 C01J C01U C01V 56.9(5) . . . . ?
O002 C016 C025 C01V 10.4(5) . . . . ?
O002 C01U C01V O007 -132.3(4) . . . . ?
O002 C01U C01V C025 -11.8(5) . . . . ?
O003 C00T C019 C00U 10.3(5) . . . . ?
O003 C01D C024 O006 -65.3(5) . . . . ?
O006 C01E C01F C02B -159.6(4) . . . . ?
O007 C01V C025 C016 116.1(4) . . . . ?
O009 C00U C019 C00T 116.0(4) . . . . ?
O009 C00U C01D O003 -131.6(4) . . . . ?
O009 C00U C01D C024 107.4(5) . . . . ?
O00B C00N C02B C01F -18.4(8) . . . . ?
O00C C00N C02B C01F 166.1(5) . . . . ?
O00D C018 C022 C01M 160.2(5) . . . . ?
O00E C01E C01F C02B 22.1(7) . . . . ?
N00I C00Q C00S C00W 1.5(7) . . . . ?
N00I C00Q C00S C01R 178.5(5) . . . . ?
N00I C00T C019 C00U 128.0(4) . . . . ?
O00J C00X C01M C022 14.8(8) . . . . ?
N00K C016 C025 C01V 128.8(4) . . . . ?
O00M C018 C022 C01M -21.4(8) . . . . ?
C00N O00C C029 C01B -170.1(5) . . . . ?
C00O N00H C00W O008 -179.9(5) . . . . ?
C00O N00H C00W C00S -1.7(7) . . . . ?
C00O N00I C00Q C00S -5.8(7) . . . . ?
C00O N00I C00T O003 -105.9(5) . . . . ?
C00O N00I C00T C019 135.8(5) . . . . ?
C00P C014 C01W C01H -0.2(8) . . . . ?
C00Q N00I C00O O004 -172.2(5) . . . . ?
C00Q N00I C00O N00H 6.0(7) . . . . ?
C00Q N00I C00T O003 67.1(5) . . . . ?
C00Q N00I C00T C019 -51.3(6) . . . . ?
C00Q C00S C00W O008 -179.7(5) . . . . ?
C00Q C00S C00W N00H 2.2(7) . . . . ?
C00T O003 C01D C00U 17.6(5) . . . . ?
C00T O003 C01D C024 142.8(4) . . . . ?
C00T N00I C00O O004 0.7(7) . . . . ?
C00T N00I C00O N00H 178.8(4) . . . . ?
C00T N00I C00Q C00S -178.6(5) . . . . ?
C00U O009 C017 C00P -179.9(4) . . . . ?
C00U C01D C024 O006 55.3(5) . . . . ?
C00V C010 C01G C01P -0.4(7) . . . . ?
C00V C013 C01K C01P 0.2(7) . . . . ?
C00W N00H C00O O004 175.9(5) . . . . ?
C00W N00H C00O N00I -2.3(7) . . . . ?
C00X O001 C01J C01U 174.4(4) . . . . ?
C00X C01M C022 C018 -74.9(6) . . . . ?
C00Y N00K C012 C00R -5.6(7) . . . . ?
C00Y N00K C016 O002 -108.7(5) . . . . ?
C00Y N00K C016 C025 132.8(5) . . . . ?
C00Y N00L C011 O005 -179.7(4) . . . . ?
C00Y N00L C011 C00R -1.2(7) . . . . ?
C00Z C01H C01W C014 0.1(8) . . . . ?
C010 C00V C013 C01K -0.9(7) . . . . ?
C010 C00V C01I O007 79.4(5) . . . . ?
C010 C01G C01P C01K -0.3(7) . . . . ?
C011 N00L C00Y O00A 176.6(4) . . . . ?
C011 N00L C00Y N00K -2.8(7) . . . . ?
C011 C00R C012 N00K 1.2(7) . . . . ?
C012 N00K C00Y O00A -173.4(4) . . . . ?
C012 N00K C00Y N00L 6.0(6) . . . . ?
C012 N00K C016 O002 65.2(5) . . . . ?
C012 N00K C016 C025 -53.2(6) . . . . ?
C012 C00R C011 O005 -179.5(4) . . . . ?
C012 C00R C011 N00L 2.1(6) . . . . ?
C013 C00V C010 C01G 1.0(7) . . . . ?
C013 C00V C01I O007 -95.6(5) . . . . ?
C013 C01K C01P C01G 0.4(7) . . . . ?
C014 C00P C015 C00Z 0.4(8) . . . . ?
C014 C00P C017 O009 79.5(6) . . . . ?
C015 C00P C014 C01W -0.1(8) . . . . ?
C015 C00P C017 O009 -95.0(5) . . . . ?
C015 C00Z C01H C01W 0.2(8) . . . . ?
C016 O002 C01U C01J 143.9(4) . . . . ?
C016 O002 C01U C01V 19.6(5) . . . . ?
C016 N00K C00Y O00A 0.6(7) . . . . ?
C016 N00K C00Y N00L 180.0(4) . . . . ?
C016 N00K C012 C00R -179.5(4) . . . . ?
C017 O009 C00U C019 73.9(5) . . . . ?
C017 O009 C00U C01D -170.7(4) . . . . ?
C017 C00P C014 C01W -174.7(5) . . . . ?
C017 C00P C015 C00Z 175.0(5) . . . . ?
C018 O00D C02D C01X -123.8(5) . . . . ?
C019 C00U C01D O003 -10.1(5) . . . . ?
C019 C00U C01D C024 -131.1(4) . . . . ?
C01A C00R C011 O005 3.8(7) . . . . ?
C01A C00R C011 N00L -174.6(4) . . . . ?
C01A C00R C012 N00K 177.7(4) . . . . ?
C01B C020 C023 C02A 175.6(5) . . . . ?
C01C C01X C02D O00D -168.9(5) . . . . ?
C01D O003 C00T N00I -140.7(4) . . . . ?
C01D O003 C00T C019 -17.6(5) . . . . ?
C01D C00U C019 C00T -0.1(5) . . . . ?
C01E O006 C024 C01D 175.7(4) . . . . ?
C01E C01F C02B C00N -86.3(6) . . . . ?
C01H C00Z C015 C00P -0.5(8) . . . . ?
C01I O007 C01V C01U -170.1(4) . . . . ?
C01I O007 C01V C025 75.5(5) . . . . ?
C01I C00V C010 C01G -174.0(4) . . . . ?
C01I C00V C013 C01K 174.2(4) . . . . ?
C01J O001 C00X O00J 1.5(7) . . . . ?
C01J O001 C00X C01M -177.5(4) . . . . ?
C01J C01U C01V O007 107.0(5) . . . . ?
C01J C01U C01V C025 -132.5(4) . . . . ?
C01Q C01S C026 C01C 179.8(5) . . . . ?
C01Q C01T C028 C01N 177.7(5) . . . . ?
C01R C00S C00W O008 3.1(8) . . . . ?
C01R C00S C00W N00H -175.1(4) . . . . ?
C01S C01Q C01T C028 -179.1(5) . . . . ?
C01T C01Q C01S C026 -179.6(5) . . . . ?
C01U O002 C016 N00K -142.4(4) . . . . ?
C01U O002 C016 C025 -18.9(5) . . . . ?
C01U C01V C025 C016 0.8(5) . . . . ?
C01V O007 C01I C00V 179.7(4) . . . . ?
C01X C01C C026 C01S -175.4(5) . . . . ?
C01Y C01Z C02E C02A 178.4(5) . . . . ?
C01Z C01Y C021 C01O 175.5(5) . . . . ?
C020 C01B C029 O00C 161.8(4) . . . . ?
C020 C023 C02A C02E 178.9(5) . . . . ?
C021 C01O C02C C02F 177.7(5) . . . . ?
C021 C01Y C01Z C02E -178.0(5) . . . . ?
C023 C02A C02E C01Z 179.5(5) . . . . ?
C024 O006 C01E O00E -2.4(7) . . . . ?
C024 O006 C01E C01F 179.3(4) . . . . ?
C026 C01C C01X C02D 178.7(5) . . . . ?
C027 C01N C028 C01T -179.1(5) . . . . ?
C028 C01N C027 C01L 177.7(5) . . . . ?
C029 O00C C00N O00B -10.4(8) . . . . ?
C029 O00C C00N C02B 165.3(5) . . . . ?
C029 C01B C020 C023 -178.4(5) . . . . ?
C02C C01O C021 C01Y 178.4(5) . . . . ?
C02D O00D C018 O00M -0.9(9) . . . . ?
C02D O00D C018 C022 177.5(5) . . . . ?
C02G C01L C027 C01N 179.5(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ncl_s_a
_database_code_depnum_ccdc_archive 'CCDC 2386438'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.11.24 svn.r209d9fb for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ncl_s
_chemical_formula_moiety         'C33 H48 N2 O7 S, H2 O'
_chemical_formula_sum            'C33 H50 N2 O8 S'
_chemical_formula_weight         634.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 O8 S'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.29762(14)
_cell_length_b                   8.58952(16)
_cell_length_c                   52.5689(9)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3295.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13666
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.7390
_cell_measurement_theta_min      2.5730
_cell_oxdiff_angle_alpha         89.8817(16)
_cell_oxdiff_angle_beta          89.9406(17)
_cell_oxdiff_angle_gamma         90.090(2)
_cell_oxdiff_length_a            7.30511(18)
_cell_oxdiff_length_b            8.5816(2)
_cell_oxdiff_length_c            52.5634(8)
_cell_oxdiff_measurement_reflns_used 13653
_cell_oxdiff_volume              3295.18(12)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            17600
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.215
_diffrn_reflns_theta_min         3.363
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -48.00   0.50    1.00    --  -45.07  37.00-150.00  154
  2  ω    -16.00  12.00   0.50    1.00    --  -45.07  37.00-150.00   56
  3  ω   -136.00  43.00   0.50    1.00    --  -46.73  28.00 150.00  358
  4  ω   -115.00 -85.00   0.50    2.00    -- -109.10  46.00-180.00   60
  5  ω   -192.00 -53.00   0.50    2.00    -- -109.10  18.00  90.00  278
  6  ω   -197.00 -78.00   0.50    2.00    -- -109.10  46.00 -90.00  238
  7  ω    -84.00 -35.00   0.50    2.00    -- -109.10  28.00 -60.00   98
  8  ω   -198.00-141.00   0.50    2.00    -- -109.10  28.00 -60.00  114
  9  ω   -161.00 -25.00   0.50    2.00    -- -109.10   9.00  30.00  272
 10  ω   -145.00-118.00   0.50    2.00    -- -109.10  46.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1055711000
_diffrn_orient_matrix_UB_12      0.0948397000
_diffrn_orient_matrix_UB_13      0.0200641000
_diffrn_orient_matrix_UB_21      -0.1570782000
_diffrn_orient_matrix_UB_22      0.0249438000
_diffrn_orient_matrix_UB_23      -0.0191059000
_diffrn_orient_matrix_UB_31      -0.0930412000
_diffrn_orient_matrix_UB_32      -0.1503707000
_diffrn_orient_matrix_UB_33      0.0095573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                6437
_reflns_number_total             6687
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O009(H1,H)
2.b Ternary CH refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00Q(H00Q)
2.c Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00D), C00L(H00E,H00F), C00P(H00G,H00H), C00R(H00I,H00K), C00S(H00L,
 H00P), C00T(H00R,H00S), C00V(H00T,H00V), C00W(H00W,H00X), C00X(H00Y,HA),
 C00Y(H00Z,HB), C00Z(H00,HC), C010(H01A,H01B), C011(H01C,H01D), C013(H01H,H01I),
  C014(H01J,H01K), C015(H01L,H01M)
2.d Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00C(H00C), C00J(H00J), C00M(H00M), C00U(H00U), C017(H017),
 C018(H018)
2.e Idealised Me refined as rotating group:
 C012(H01E,H01F,H01G), C016(H01N,H01O,H01P)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.76141(8) 0.60687(7) 0.56313(2) 0.02986(13) Uani 1 1 d . . . . .
O002 O 0.9125(2) 1.53399(16) 0.66642(3) 0.0199(3) Uani 1 1 d . . . . .
O003 O 0.7227(2) 1.12983(17) 0.63760(3) 0.0240(3) Uani 1 1 d . . . . .
O004 O 0.2769(2) 1.30834(17) 0.72972(3) 0.0256(3) Uani 1 1 d . . . . .
O005 O 0.5205(2) 1.31433(18) 0.67110(3) 0.0224(3) Uani 1 1 d . . . . .
O006 O 0.3184(2) 0.78597(17) 0.74027(3) 0.0243(3) Uani 1 1 d . . . . .
O007 O 0.5699(2) 0.6159(2) 0.60546(3) 0.0295(4) Uani 1 1 d . . . . .
O008 O 0.6800(3) 1.0572(2) 0.59699(3) 0.0318(4) Uani 1 1 d . . . . .
O009 O 1.0541(2) 0.55166(19) 0.74740(4) 0.0344(4) Uani 1 1 d G . . . .
H1 H 1.120663 0.631910 0.745338 0.052 Uiso 1 1 d G U . . .
H H 1.114659 0.470749 0.743402 0.052 Uiso 1 1 d G U . . .
N00A N 0.3049(2) 1.0472(2) 0.73499(3) 0.0189(3) Uani 1 1 d . . . . .
H00A H 0.214505 1.049274 0.745479 0.023 Uiso 1 1 calc R U . . .
N00B N 0.5094(2) 1.1812(2) 0.70928(3) 0.0177(3) Uani 1 1 d . . . . .
C00C C 0.5853(3) 1.0400(2) 0.70245(4) 0.0184(4) Uani 1 1 d . . . . .
H00C H 0.679721 1.040251 0.690566 0.022 Uiso 1 1 calc R U . . .
C00D C 0.3584(3) 1.1875(2) 0.72499(4) 0.0190(4) Uani 1 1 d . . . . .
C00E C 0.7238(3) 1.0257(2) 0.61844(4) 0.0222(4) Uani 1 1 d . . . . .
C00F C 0.3808(3) 0.9029(2) 0.73002(4) 0.0188(4) Uani 1 1 d . . . . .
C00G C 1.1540(3) 1.7136(3) 0.66907(4) 0.0211(4) Uani 1 1 d . . . . .
C00H C 0.5310(3) 0.9029(2) 0.71191(4) 0.0183(4) Uani 1 1 d . . . . .
C00I C 0.7026(3) 0.6635(2) 0.59435(4) 0.0225(4) Uani 1 1 d . . . . .
C00J C 1.0987(3) 1.8384(3) 0.68408(4) 0.0258(5) Uani 1 1 d . . . . .
H00J H 1.034476 1.820436 0.699071 0.031 Uiso 1 1 calc R U . . .
C00K C 0.7005(3) -0.3706(3) 0.45077(4) 0.0280(5) Uani 1 1 d . . . . .
H00B H 0.832633 -0.381252 0.451810 0.034 Uiso 1 1 calc R U . . .
H00D H 0.672604 -0.304393 0.436337 0.034 Uiso 1 1 calc R U . . .
C00L C 0.6997(3) -0.1293(3) 0.47926(4) 0.0271(5) Uani 1 1 d . . . . .
H00E H 0.669377 -0.066294 0.464534 0.033 Uiso 1 1 calc R U . . .
H00F H 0.832117 -0.131778 0.480773 0.033 Uiso 1 1 calc R U . . .
C00M C 1.2521(3) 1.7424(3) 0.64700(4) 0.0268(5) Uani 1 1 d . . . . .
H00M H 1.290711 1.659478 0.636978 0.032 Uiso 1 1 calc R U . . .
C00N C 0.8375(3) 1.3832(2) 0.67029(4) 0.0181(4) Uani 1 1 d . . . . .
H00N H 0.922234 1.303210 0.664075 0.022 Uiso 1 1 calc R U . . .
C00O C 0.5731(3) 1.3239(2) 0.69718(4) 0.0201(4) Uani 1 1 d . . . . .
H00O H 0.512205 1.413373 0.705079 0.024 Uiso 1 1 calc R U . . .
C00P C 0.5936(4) -0.7762(3) 0.42043(4) 0.0295(5) Uani 1 1 d . . . . .
H00G H 0.624270 -0.836383 0.435447 0.035 Uiso 1 1 calc R U . . .
H00H H 0.461398 -0.764790 0.419978 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.6584(3) 1.3793(2) 0.65507(4) 0.0191(4) Uani 1 1 d . . . . .
H00Q H 0.623692 1.486418 0.650853 0.023 Uiso 1 1 calc R U . . .
C00R C 0.7847(3) 0.8694(3) 0.62776(4) 0.0259(5) Uani 1 1 d . . . . .
H00I H 0.683759 0.819462 0.636568 0.031 Uiso 1 1 calc R U . . .
H00K H 0.883757 0.883047 0.639859 0.031 Uiso 1 1 calc R U . . .
C00S C 0.6851(3) 0.3549(3) 0.53391(4) 0.0282(5) Uani 1 1 d . . . . .
H00L H 0.653768 0.417261 0.519153 0.034 Uiso 1 1 calc R U . . .
H00P H 0.817664 0.347746 0.534677 0.034 Uiso 1 1 calc R U . . .
C00T C 0.6071(3) 0.1930(3) 0.53043(4) 0.0281(5) Uani 1 1 d . . . . .
H00R H 0.474902 0.199741 0.528836 0.034 Uiso 1 1 calc R U . . .
H00S H 0.634514 0.130909 0.545365 0.034 Uiso 1 1 calc R U . . .
C00U C 1.2932(3) 1.8934(3) 0.63970(5) 0.0363(6) Uani 1 1 d . . . . .
H00U H 1.359076 1.911341 0.624836 0.044 Uiso 1 1 calc R U . . .
C00V C 0.6164(3) 0.4378(3) 0.55781(4) 0.0270(5) Uani 1 1 d . . . . .
H00T H 0.622511 0.368288 0.572323 0.032 Uiso 1 1 calc R U . . .
H00V H 0.490038 0.470105 0.555547 0.032 Uiso 1 1 calc R U . . .
C00W C 0.6299(3) -0.2942(3) 0.47497(4) 0.0271(5) Uani 1 1 d . . . . .
H00W H 0.665317 -0.357924 0.489395 0.032 Uiso 1 1 calc R U . . .
H00X H 0.497100 -0.291961 0.474381 0.032 Uiso 1 1 calc R U . . .
C00X C 0.7808(3) 1.3485(2) 0.69790(4) 0.0208(4) Uani 1 1 d . . . . .
H00Y H 0.842198 1.255816 0.704108 0.025 Uiso 1 1 calc R U . . .
HA H 0.811892 1.435183 0.708918 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.6645(3) 1.2856(2) 0.63086(4) 0.0220(4) Uani 1 1 d . . . . .
H00Z H 0.544275 1.282827 0.623000 0.026 Uiso 1 1 calc R U . . .
HB H 0.750171 1.331790 0.618936 0.026 Uiso 1 1 calc R U . . .
C00Z C 0.6196(3) -0.0528(3) 0.50296(4) 0.0275(5) Uani 1 1 d . . . . .
H00 H 0.487028 -0.052507 0.501631 0.033 Uiso 1 1 calc R U . . .
HC H 0.652376 -0.114441 0.517734 0.033 Uiso 1 1 calc R U . . .
C010 C 0.6151(3) -0.5305(3) 0.44658(4) 0.0286(5) Uani 1 1 d . . . . .
H01A H 0.641907 -0.594981 0.461271 0.034 Uiso 1 1 calc R U . . .
H01B H 0.483142 -0.518471 0.445658 0.034 Uiso 1 1 calc R U . . .
C011 C 0.6857(3) 0.1128(3) 0.50689(4) 0.0275(5) Uani 1 1 d . . . . .
H01C H 0.653658 0.173684 0.491999 0.033 Uiso 1 1 calc R U . . .
H01D H 0.818239 0.111876 0.508208 0.033 Uiso 1 1 calc R U . . .
C012 C 0.6097(3) 0.7502(2) 0.70384(4) 0.0237(5) Uani 1 1 d . . . . .
H01E H 0.693061 0.766199 0.689961 0.036 Uiso 1 1 calc R U . . .
H01F H 0.512605 0.682166 0.698519 0.036 Uiso 1 1 calc R U . . .
H01G H 0.674046 0.703930 0.717869 0.036 Uiso 1 1 calc R U . . .
C013 C 0.6797(3) -0.6156(3) 0.42281(4) 0.0278(5) Uani 1 1 d . . . . .
H01H H 0.648466 -0.554284 0.407928 0.033 Uiso 1 1 calc R U . . .
H01I H 0.811963 -0.626087 0.423338 0.033 Uiso 1 1 calc R U . . .
C014 C 0.8494(3) 0.7642(3) 0.60630(5) 0.0325(5) Uani 1 1 d . . . . .
H01J H 0.903122 0.828686 0.593119 0.039 Uiso 1 1 calc R U . . .
H01K H 0.945251 0.696911 0.612808 0.039 Uiso 1 1 calc R U . . .
C015 C 1.0959(3) 1.5512(3) 0.67581(4) 0.0239(4) Uani 1 1 d . . . . .
H01L H 1.176524 1.475519 0.667911 0.029 Uiso 1 1 calc R U . . .
H01M H 1.099150 1.536196 0.694090 0.029 Uiso 1 1 calc R U . . .
C016 C 0.6540(4) -0.8657(3) 0.39711(5) 0.0378(6) Uani 1 1 d . . . . .
H01N H 0.625003 -0.806880 0.382112 0.057 Uiso 1 1 calc R U . . .
H01O H 0.591489 -0.964017 0.396550 0.057 Uiso 1 1 calc R U . . .
H01P H 0.783834 -0.883137 0.397857 0.057 Uiso 1 1 calc R U . . .
C017 C 1.1393(4) 1.9900(3) 0.67671(5) 0.0350(6) Uani 1 1 d . . . . .
H017 H 1.101242 2.073280 0.686711 0.042 Uiso 1 1 calc R U . . .
C018 C 1.2363(4) 2.0173(3) 0.65452(5) 0.0394(6) Uani 1 1 d . . . . .
H018 H 1.263164 2.118783 0.649588 0.047 Uiso 1 1 calc R U . . .


_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 C00I 1.765(2) . ?
S001 C00V 1.818(2) . ?
O002 C00N 1.421(2) . ?
O002 C015 1.434(3) . ?
O003 C00E 1.347(2) . ?
O003 C00Y 1.448(2) . ?
O004 C00D 1.222(3) . ?
O005 C00O 1.427(2) . ?
O005 C00Q 1.426(2) . ?
O006 C00F 1.227(3) . ?
O007 C00I 1.202(3) . ?
O008 C00E 1.203(3) . ?
O009 H1 0.8503 . ?
O009 H 0.8501 . ?
N00A H00A 0.8600 . ?
N00A C00D 1.371(3) . ?
N00A C00F 1.383(3) . ?
N00B C00C 1.381(3) . ?
N00B C00D 1.378(3) . ?
N00B C00O 1.457(3) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.339(3) . ?
C00E C00R 1.497(3) . ?
C00F C00H 1.452(3) . ?
C00G C00J 1.391(3) . ?
C00G C00M 1.385(3) . ?
C00G C015 1.501(3) . ?
C00H C012 1.493(3) . ?
C00I C014 1.513(3) . ?
C00J H00J 0.9300 . ?
C00J C017 1.391(3) . ?
C00K H00B 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00W 1.522(3) . ?
C00K C010 1.524(3) . ?
C00L H00E 0.9700 . ?
C00L H00F 0.9700 . ?
C00L C00W 1.522(3) . ?
C00L C00Z 1.525(3) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.385(3) . ?
C00N H00N 0.9800 . ?
C00N C00Q 1.533(3) . ?
C00N C00X 1.538(3) . ?
C00O H00O 0.9800 . ?
C00O C00X 1.531(3) . ?
C00P H00G 0.9700 . ?
C00P H00H 0.9700 . ?
C00P C013 1.521(3) . ?
C00P C016 1.513(3) . ?
C00Q H00Q 0.9800 . ?
C00Q C00Y 1.506(3) . ?
C00R H00I 0.9700 . ?
C00R H00K 0.9700 . ?
C00R C014 1.520(3) . ?
C00S H00L 0.9700 . ?
C00S H00P 0.9700 . ?
C00S C00T 1.514(3) . ?
C00S C00V 1.529(3) . ?
C00T H00R 0.9700 . ?
C00T H00S 0.9700 . ?
C00T C011 1.528(3) . ?
C00U H00U 0.9300 . ?
C00U C018 1.383(4) . ?
C00V H00T 0.9700 . ?
C00V H00V 0.9700 . ?
C00W H00W 0.9700 . ?
C00W H00X 0.9700 . ?
C00X H00Y 0.9700 . ?
C00X HA 0.9700 . ?
C00Y H00Z 0.9700 . ?
C00Y HB 0.9700 . ?
C00Z H00 0.9700 . ?
C00Z HC 0.9700 . ?
C00Z C011 1.516(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C013 1.522(3) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C013 H01H 0.9700 . ?
C013 H01I 0.9700 . ?
C014 H01J 0.9700 . ?
C014 H01K 0.9700 . ?
C015 H01L 0.9700 . ?
C015 H01M 0.9700 . ?
C016 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.385(4) . ?
C018 H018 0.9300 . ?

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
C00I S001 C00V 102.78(11) . . ?
C00N O002 C015 113.82(16) . . ?
C00E O003 C00Y 115.60(16) . . ?
C00O O005 C00Q 110.82(15) . . ?
H1 O009 H 109.5 . . ?
C00D N00A H00A 116.5 . . ?
C00D N00A C00F 126.96(17) . . ?
C00F N00A H00A 116.5 . . ?
C00C N00B C00O 119.83(16) . . ?
C00D N00B C00C 120.71(17) . . ?
C00D N00B C00O 118.94(17) . . ?
N00B C00C H00C 118.0 . . ?
C00H C00C N00B 123.91(18) . . ?
C00H C00C H00C 118.0 . . ?
O004 C00D N00A 121.99(18) . . ?
O004 C00D N00B 122.97(19) . . ?
N00A C00D N00B 115.04(18) . . ?
O003 C00E C00R 110.65(17) . . ?
O008 C00E O003 123.4(2) . . ?
O008 C00E C00R 125.94(19) . . ?
O006 C00F N00A 120.15(18) . . ?
O006 C00F C00H 124.60(19) . . ?
N00A C00F C00H 115.24(18) . . ?
C00J C00G C015 120.03(19) . . ?
C00M C00G C00J 119.2(2) . . ?
C00M C00G C015 120.6(2) . . ?
C00C C00H C00F 117.81(19) . . ?
C00C C00H C012 123.64(19) . . ?
C00F C00H C012 118.47(18) . . ?
O007 C00I S001 123.65(17) . . ?
O007 C00I C014 124.2(2) . . ?
C014 C00I S001 111.80(17) . . ?
C00G C00J H00J 119.9 . . ?
C017 C00J C00G 120.1(2) . . ?
C017 C00J H00J 119.9 . . ?
H00B C00K H00D 107.9 . . ?
C00W C00K H00B 109.3 . . ?
C00W C00K H00D 109.3 . . ?
C00W C00K C010 111.78(19) . . ?
C010 C00K H00B 109.3 . . ?
C010 C00K H00D 109.3 . . ?
H00E C00L H00F 107.8 . . ?
C00W C00L H00E 108.9 . . ?
C00W C00L H00F 108.9 . . ?
C00W C00L C00Z 113.19(19) . . ?
C00Z C00L H00E 108.9 . . ?
C00Z C00L H00F 108.9 . . ?
C00G C00M H00M 119.6 . . ?
C00U C00M C00G 120.8(2) . . ?
C00U C00M H00M 119.6 . . ?
O002 C00N H00N 110.4 . . ?
O002 C00N C00Q 105.87(16) . . ?
O002 C00N C00X 114.51(16) . . ?
C00Q C00N H00N 110.4 . . ?
C00Q C00N C00X 105.02(16) . . ?
C00X C00N H00N 110.4 . . ?
O005 C00O N00B 106.57(16) . . ?
O005 C00O H00O 109.3 . . ?
O005 C00O C00X 107.35(16) . . ?
N00B C00O H00O 109.3 . . ?
N00B C00O C00X 114.91(18) . . ?
C00X C00O H00O 109.3 . . ?
H00G C00P H00H 107.6 . . ?
C013 C00P H00G 108.7 . . ?
C013 C00P H00H 108.7 . . ?
C016 C00P H00G 108.7 . . ?
C016 C00P H00H 108.7 . . ?
C016 C00P C013 114.0(2) . . ?
O005 C00Q C00N 107.57(15) . . ?
O005 C00Q H00Q 108.5 . . ?
O005 C00Q C00Y 108.12(17) . . ?
C00N C00Q H00Q 108.5 . . ?
C00Y C00Q C00N 115.33(18) . . ?
C00Y C00Q H00Q 108.5 . . ?
C00E C00R H00I 109.1 . . ?
C00E C00R H00K 109.1 . . ?
C00E C00R C014 112.5(2) . . ?
H00I C00R H00K 107.8 . . ?
C014 C00R H00I 109.1 . . ?
C014 C00R H00K 109.1 . . ?
H00L C00S H00P 107.7 . . ?
C00T C00S H00L 108.8 . . ?
C00T C00S H00P 108.8 . . ?
C00T C00S C00V 113.81(19) . . ?
C00V C00S H00L 108.8 . . ?
C00V C00S H00P 108.8 . . ?
C00S C00T H00R 109.3 . . ?
C00S C00T H00S 109.3 . . ?
C00S C00T C011 111.77(19) . . ?
H00R C00T H00S 107.9 . . ?
C011 C00T H00R 109.3 . . ?
C011 C00T H00S 109.3 . . ?
C00M C00U H00U 120.0 . . ?
C018 C00U C00M 119.9(2) . . ?
C018 C00U H00U 120.0 . . ?
S001 C00V H00T 110.1 . . ?
S001 C00V H00V 110.1 . . ?
C00S C00V S001 107.90(16) . . ?
C00S C00V H00T 110.1 . . ?
C00S C00V H00V 110.1 . . ?
H00T C00V H00V 108.4 . . ?
C00K C00W C00L 114.34(19) . . ?
C00K C00W H00W 108.7 . . ?
C00K C00W H00X 108.7 . . ?
C00L C00W H00W 108.7 . . ?
C00L C00W H00X 108.7 . . ?
H00W C00W H00X 107.6 . . ?
C00N C00X H00Y 110.6 . . ?
C00N C00X HA 110.6 . . ?
C00O C00X C00N 105.64(16) . . ?
C00O C00X H00Y 110.6 . . ?
C00O C00X HA 110.6 . . ?
H00Y C00X HA 108.7 . . ?
O003 C00Y C00Q 107.17(16) . . ?
O003 C00Y H00Z 110.3 . . ?
O003 C00Y HB 110.3 . . ?
C00Q C00Y H00Z 110.3 . . ?
C00Q C00Y HB 110.3 . . ?
H00Z C00Y HB 108.5 . . ?
C00L C00Z H00 108.9 . . ?
C00L C00Z HC 108.9 . . ?
H00 C00Z HC 107.8 . . ?
C011 C00Z C00L 113.18(19) . . ?
C011 C00Z H00 108.9 . . ?
C011 C00Z HC 108.9 . . ?
C00K C010 H01A 108.5 . . ?
C00K C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
C013 C010 C00K 115.1(2) . . ?
C013 C010 H01A 108.5 . . ?
C013 C010 H01B 108.5 . . ?
C00T C011 H01C 108.6 . . ?
C00T C011 H01D 108.6 . . ?
C00Z C011 C00T 114.47(19) . . ?
C00Z C011 H01C 108.6 . . ?
C00Z C011 H01D 108.6 . . ?
H01C C011 H01D 107.6 . . ?
C00H C012 H01E 109.5 . . ?
C00H C012 H01F 109.5 . . ?
C00H C012 H01G 109.5 . . ?
H01E C012 H01F 109.5 . . ?
H01E C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
C00P C013 C010 112.03(19) . . ?
C00P C013 H01H 109.2 . . ?
C00P C013 H01I 109.2 . . ?
C010 C013 H01H 109.2 . . ?
C010 C013 H01I 109.2 . . ?
H01H C013 H01I 107.9 . . ?
C00I C014 C00R 115.3(2) . . ?
C00I C014 H01J 108.4 . . ?
C00I C014 H01K 108.4 . . ?
C00R C014 H01J 108.4 . . ?
C00R C014 H01K 108.4 . . ?
H01J C014 H01K 107.5 . . ?
O002 C015 C00G 106.17(17) . . ?
O002 C015 H01L 110.5 . . ?
O002 C015 H01M 110.5 . . ?
C00G C015 H01L 110.5 . . ?
C00G C015 H01M 110.5 . . ?
H01L C015 H01M 108.7 . . ?
C00P C016 H01N 109.5 . . ?
C00P C016 H01O 109.5 . . ?
C00P C016 H01P 109.5 . . ?
H01N C016 H01O 109.5 . . ?
H01N C016 H01P 109.5 . . ?
H01O C016 H01P 109.5 . . ?
C00J C017 H017 119.9 . . ?
C018 C017 C00J 120.1(2) . . ?
C018 C017 H017 119.9 . . ?
C00U C018 C017 119.9(2) . . ?
C00U C018 H018 120.1 . . ?
C017 C018 H018 120.1 . . ?

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
S001 C00I C014 C00R 156.63(18) . . . . ?
O002 C00N C00Q O005 -133.41(16) . . . . ?
O002 C00N C00Q C00Y 105.88(19) . . . . ?
O002 C00N C00X C00O 116.55(18) . . . . ?
O003 C00E C00R C014 -160.75(19) . . . . ?
O005 C00O C00X C00N 10.4(2) . . . . ?
O005 C00Q C00Y O003 -64.5(2) . . . . ?
O006 C00F C00H C00C -179.5(2) . . . . ?
O006 C00F C00H C012 3.7(3) . . . . ?
O007 C00I C014 C00R -29.6(3) . . . . ?
O008 C00E C00R C014 19.7(3) . . . . ?
N00A C00F C00H C00C 2.0(3) . . . . ?
N00A C00F C00H C012 -174.84(18) . . . . ?
N00B C00C C00H C00F 1.4(3) . . . . ?
N00B C00C C00H C012 178.0(2) . . . . ?
N00B C00O C00X C00N 128.75(18) . . . . ?
C00C N00B C00D O004 -173.3(2) . . . . ?
C00C N00B C00D N00A 6.5(3) . . . . ?
C00C N00B C00O O005 66.3(2) . . . . ?
C00C N00B C00O C00X -52.5(3) . . . . ?
C00D N00A C00F O006 -179.6(2) . . . . ?
C00D N00A C00F C00H -1.0(3) . . . . ?
C00D N00B C00C C00H -6.0(3) . . . . ?
C00D N00B C00O O005 -105.6(2) . . . . ?
C00D N00B C00O C00X 135.68(19) . . . . ?
C00E O003 C00Y C00Q 175.52(18) . . . . ?
C00E C00R C014 C00I -90.2(3) . . . . ?
C00F N00A C00D O004 176.6(2) . . . . ?
C00F N00A C00D N00B -3.2(3) . . . . ?
C00G C00J C017 C018 -0.6(4) . . . . ?
C00G C00M C00U C018 0.0(4) . . . . ?
C00I S001 C00V C00S -167.04(16) . . . . ?
C00J C00G C00M C00U -0.7(3) . . . . ?
C00J C00G C015 O002 80.6(2) . . . . ?
C00J C017 C018 C00U -0.1(4) . . . . ?
C00K C010 C013 C00P 178.0(2) . . . . ?
C00L C00Z C011 C00T 179.71(19) . . . . ?
C00M C00G C00J C017 1.0(3) . . . . ?
C00M C00G C015 O002 -94.9(2) . . . . ?
C00M C00U C018 C017 0.4(4) . . . . ?
C00N O002 C015 C00G 177.57(16) . . . . ?
C00N C00Q C00Y O003 55.9(2) . . . . ?
C00O O005 C00Q C00N 19.5(2) . . . . ?
C00O O005 C00Q C00Y 144.66(17) . . . . ?
C00O N00B C00C C00H -177.6(2) . . . . ?
C00O N00B C00D O004 -1.6(3) . . . . ?
C00O N00B C00D N00A 178.26(17) . . . . ?
C00Q O005 C00O N00B -142.48(17) . . . . ?
C00Q O005 C00O C00X -18.9(2) . . . . ?
C00Q C00N C00X C00O 0.9(2) . . . . ?
C00S C00T C011 C00Z 177.36(19) . . . . ?
C00T C00S C00V S001 166.62(17) . . . . ?
C00V S001 C00I O007 -13.9(2) . . . . ?
C00V S001 C00I C014 159.86(17) . . . . ?
C00V C00S C00T C011 -177.75(19) . . . . ?
C00W C00K C010 C013 -179.58(19) . . . . ?
C00W C00L C00Z C011 -178.66(19) . . . . ?
C00X C00N C00Q O005 -11.9(2) . . . . ?
C00X C00N C00Q C00Y -132.61(18) . . . . ?
C00Y O003 C00E O008 0.0(3) . . . . ?
C00Y O003 C00E C00R -179.55(18) . . . . ?
C00Z C00L C00W C00K 177.22(19) . . . . ?
C010 C00K C00W C00L -175.85(19) . . . . ?
C015 O002 C00N C00Q -170.22(16) . . . . ?
C015 O002 C00N C00X 74.6(2) . . . . ?
C015 C00G C00J C017 -174.6(2) . . . . ?
C015 C00G C00M C00U 174.8(2) . . . . ?
C016 C00P C013 C010 -179.8(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.634
