# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_9746
_database_code_depnum_ccdc_archive 'CCDC 1996777'
loop_
_audit_author_name
_audit_author_address
'RAJU GEMBALI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "2,2'-isobutylcyanoacetic acid"
_chemical_formula_moiety         '0.8(C11 H19 N O2)'
_chemical_formula_sum            'C8.80 H15.20 N0.80 O1.60'
_chemical_formula_weight         157.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H19NO2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.4675(3)
_cell_length_b                   11.3902(5)
_cell_length_c                   16.6635(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1227.54(11)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.8970
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3643
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.938
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  50.00   1.00   41.10    --  -18.08  77.00-180.00   28
  2  ω      2.00  85.00   1.00   41.10    --   19.64  77.00  90.00   83
  3  ω     -9.00  25.00   1.00   41.10    --   19.64  77.00 -90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628787000
_diffrn_orient_matrix_UB_12      -0.0504744000
_diffrn_orient_matrix_UB_13      -0.0051384000
_diffrn_orient_matrix_UB_21      -0.0858506000
_diffrn_orient_matrix_UB_22      -0.0363917000
_diffrn_orient_matrix_UB_23      0.0091495000
_diffrn_orient_matrix_UB_31      -0.0267654000
_diffrn_orient_matrix_UB_32      -0.0018162000
_diffrn_orient_matrix_UB_33      -0.0412444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.672
_reflns_number_gt                1851
_reflns_number_total             2588
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.229
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.289
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O2 O 0.0637(5) 0.2374(2) 0.7165(2) 0.0603(10) Uani 1 1 d . . . . .
H2 H 0.023061 0.169745 0.722306 0.090 Uiso 1 1 calc GR . . . .
O1 O 0.3578(6) 0.1517(2) 0.6789(3) 0.0781(13) Uani 1 1 d . . . . .
N1 N 0.1256(6) 0.5232(3) 0.7580(3) 0.0631(11) Uani 1 1 d . . . . .
C2 C 0.3642(6) 0.3584(3) 0.7012(3) 0.0423(9) Uani 1 1 d . . . . .
C1 C 0.2615(7) 0.2368(3) 0.6983(3) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.2244(7) 0.4478(3) 0.7330(3) 0.0461(10) Uani 1 1 d . . . . .
C9 C 0.5309(9) 0.3518(5) 0.8450(3) 0.0675(14) Uani 1 1 d . . . . .
H9 H 0.461628 0.424975 0.860170 0.081 Uiso 1 1 calc R . . . .
C8 C 0.5605(6) 0.3547(4) 0.7544(3) 0.0526(11) Uani 1 1 d . . . . .
H8A H 0.639999 0.285973 0.739278 0.063 Uiso 1 1 calc R . . . .
H8B H 0.643821 0.422991 0.741560 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4274(8) 0.3921(4) 0.6139(3) 0.0585(12) Uani 1 1 d . . . . .
H4A H 0.471677 0.473488 0.614312 0.070 Uiso 1 1 calc R . . . .
H4B H 0.546542 0.345060 0.599282 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2635(10) 0.3781(5) 0.5470(3) 0.0755(15) Uani 1 1 d . . . . .
H5 H 0.225751 0.294807 0.545297 0.091 Uiso 1 1 calc R . . . .
C10 C 0.7428(11) 0.3532(7) 0.8838(4) 0.100(2) Uani 1 1 d . . . . .
H10A H 0.811463 0.279998 0.873614 0.151 Uiso 1 1 calc GR . . . .
H10B H 0.728216 0.364246 0.940626 0.151 Uiso 1 1 calc GR . . . .
H10C H 0.822993 0.416367 0.861707 0.151 Uiso 1 1 calc GR . . . .
C11 C 0.4015(11) 0.2535(6) 0.8757(4) 0.106(2) Uani 1 1 d . . . . .
H11A H 0.263589 0.260922 0.855020 0.160 Uiso 1 1 calc GR . . . .
H11B H 0.398027 0.256065 0.933232 0.160 Uiso 1 1 calc GR . . . .
H11C H 0.459537 0.180066 0.858518 0.160 Uiso 1 1 calc GR . . . .
C7 C 0.0707(12) 0.4446(8) 0.5568(4) 0.109(2) Uani 1 1 d . . . . .
H7A H 0.003068 0.420548 0.605319 0.164 Uiso 1 1 calc GR . . . .
H7B H -0.018459 0.429857 0.511828 0.164 Uiso 1 1 calc GR . . . .
H7C H 0.101563 0.526970 0.559518 0.164 Uiso 1 1 calc GR . . . .
C6 C 0.3618(14) 0.4075(6) 0.4663(4) 0.118(3) Uani 1 1 d . . . . .
H6A H 0.372513 0.491162 0.460707 0.177 Uiso 1 1 calc GR . . . .
H6B H 0.277611 0.376608 0.423791 0.177 Uiso 1 1 calc GR . . . .
H6C H 0.497242 0.373221 0.463525 0.177 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.315(5) . ?
O1 C1 1.197(5) . ?
N1 C3 1.149(5) . ?
C2 C1 1.537(5) . ?
C2 C3 1.461(5) . ?
C2 C8 1.549(6) . ?
C2 C4 1.560(6) . ?
C9 C8 1.522(7) . ?
C9 C10 1.515(8) . ?
C9 C11 1.488(8) . ?
C4 C5 1.547(8) . ?
C5 C7 1.468(10) . ?
C5 C6 1.525(9) . ?

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
C1 C2 C8 110.4(3) . . ?
C1 C2 C4 107.8(3) . . ?
C3 C2 C1 111.9(3) . . ?
C3 C2 C8 108.6(3) . . ?
C3 C2 C4 109.2(3) . . ?
C8 C2 C4 109.0(4) . . ?
O2 C1 C2 114.1(3) . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 120.9(4) . . ?
N1 C3 C2 175.4(4) . . ?
C10 C9 C8 108.0(5) . . ?
C11 C9 C8 115.3(5) . . ?
C11 C9 C10 111.8(5) . . ?
C9 C8 C2 117.7(4) . . ?
C5 C4 C2 117.9(4) . . ?
C7 C5 C4 116.6(5) . . ?
C7 C5 C6 109.8(6) . . ?
C6 C5 C4 109.1(5) . . ?

_olex2_date_sample_data_collection 2019-04-29
_olex2_exptl_crystal_mounting_method 'In a cryoloop with mineral oil'
_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 2.055
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# 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_mo_gscbsprbiph_0ma
_database_code_depnum_ccdc_archive 'CCDC 2043826'
loop_
_audit_author_name
_audit_author_address
Ramanababu
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        GSCBSPRBiPH
_chemical_formula_moiety         'C33 H39 N O6, C33 H38 N O6'
_chemical_formula_sum            'C66 H78 N2 O12'
_chemical_formula_weight         1091.30
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.296(3)
_cell_length_b                   16.996(6)
_cell_length_c                   18.442(7)
_cell_angle_alpha                90
_cell_angle_beta                 88.580(11)
_cell_angle_gamma                90
_cell_volume                     3226.0(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2713
_diffrn_reflns_av_unetI/netI     0.4819
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39443
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2406
_reflns_number_total             14240
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         14240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4511
_refine_ls_R_factor_gt           0.1126
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          1.456
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.4234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C01L(H01O,H01P), C01M(H01A,H01E), C01N(H01F,H01G), C01O(H01Q,H01R), C01P(H01S,
 H01T), C01T(H01L,H01M), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C016(H016), C019(H019), C01B(H01B),
 C01C(H01C), C01D(H01D), C01G(H01N), C01H(H01H), C16(H16)
2.d Idealised Me refined as rotating group:
 C01Q(H01U,H01V,H01W), C01R(H01I,H01J,H01K), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
  C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C15(H15A,H15B,H15C)
;
_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
O001 O 0.3549(7) 0.2147(3) 0.1592(3) 0.0909(16) Uani 1 1 d . . . . .
O002 O 0.3558(7) 0.2853(3) 0.6594(3) 0.0912(17) Uani 1 1 d . . . . .
O003 O 0.2675(6) -0.1580(4) 0.8789(3) 0.126(2) Uani 1 1 d . . . . .
O004 O 0.2687(6) 0.6585(4) 0.3789(3) 0.122(2) Uani 1 1 d . . . . .
C005 C 0.4029(8) 0.2748(5) 0.1112(5) 0.086(2) Uani 1 1 d . . . . .
O006 O 0.3727(8) -0.1060(4) 0.9701(4) 0.160(3) Uani 1 1 d . . . . .
O007 O 0.3727(8) 0.6065(4) 0.4697(4) 0.162(3) Uani 1 1 d . . . . .
C008 C 0.4939(7) 0.3397(5) 0.2200(4) 0.077(2) Uani 1 1 d . . . . .
C009 C 0.5899(8) 0.2832(5) 0.3260(5) 0.090(2) Uani 1 1 d . . . . .
C00A C 0.5896(8) 0.2153(5) 0.8270(5) 0.090(2) Uani 1 1 d . . . . .
C00B C 0.4681(8) 0.1628(5) 0.6409(5) 0.084(2) Uani 1 1 d . . . . .
C00C C 0.4947(8) 0.1609(5) 0.7191(4) 0.083(2) Uani 1 1 d . . . . .
C00D C 0.5590(7) 0.2205(5) 0.7542(5) 0.086(2) Uani 1 1 d . . . . .
H00D H 0.582548 0.265489 0.728397 0.103 Uiso 1 1 calc R U . . .
C00E C 0.5590(7) 0.2794(5) 0.2527(4) 0.088(2) Uani 1 1 d . . . . .
H00E H 0.583080 0.235285 0.225707 0.105 Uiso 1 1 calc R U . . .
C00F C 0.4017(8) 0.2245(5) 0.6108(5) 0.088(2) Uani 1 1 d . . . . .
C00G C 0.4562(7) 0.4064(5) 0.2579(5) 0.088(2) Uani 1 1 d . . . . .
H00G H 0.414431 0.447279 0.234414 0.105 Uiso 1 1 calc R U . . .
C00H C 0.4836(8) 0.0871(5) 0.8312(5) 0.087(2) Uani 1 1 d . . . . .
C00I C 0.3383(12) -0.1022(6) 0.9093(6) 0.118(3) Uani 1 1 d . . . . .
C00J C 0.5517(8) 0.3503(6) 0.3629(5) 0.103(3) Uani 1 1 d . . . . .
H00J H 0.574030 0.354850 0.411249 0.123 Uiso 1 1 calc R U . . .
C00K C 0.4678(8) 0.3369(5) 0.1406(4) 0.082(2) Uani 1 1 d . . . . .
C00L C 0.4573(7) 0.0943(5) 0.7578(4) 0.090(2) Uani 1 1 d . . . . .
H00L H 0.414076 0.053929 0.734376 0.108 Uiso 1 1 calc R U . . .
C00M C 0.5503(8) 0.1487(6) 0.8638(4) 0.101(3) Uani 1 1 d . . . . .
H00M H 0.568940 0.144529 0.912704 0.121 Uiso 1 1 calc R U . . .
C00N C 0.6649(8) 0.2767(6) 0.8633(5) 0.104(3) Uani 1 1 d . . . . .
H00N H 0.685714 0.266291 0.911132 0.125 Uiso 1 1 calc R U . . .
C00O C 0.4816(8) 0.4119(5) 0.3322(5) 0.093(2) Uani 1 1 d . . . . .
C00P C 0.6634(9) 0.2239(6) 0.3627(5) 0.109(3) Uani 1 1 d . . . . .
H00P H 0.683813 0.235352 0.410369 0.130 Uiso 1 1 calc R U . . .
C00Q C 0.4389(10) 0.0189(6) 0.8775(4) 0.114(3) Uani 1 1 d . . . . .
H00Q H 0.463669 0.019058 0.925607 0.136 Uiso 1 1 calc R U . . .
C00R C 0.3397(12) 0.6024(6) 0.4091(7) 0.118(3) Uani 1 1 d . . . . .
C00S C 0.3032(12) 0.3880(5) 0.7634(6) 0.104(3) Uani 1 1 d . . . . .
C00T C 0.7049(9) 0.1568(6) 0.3384(5) 0.117(3) Uani 1 1 d . . . . .
H00T H 0.690334 0.144716 0.290054 0.141 Uiso 1 1 calc R U . . .
C00U C 0.5119(8) 0.1065(5) 0.5930(5) 0.097(3) Uani 1 1 d . . . . .
H00U H 0.557036 0.063436 0.610624 0.117 Uiso 1 1 calc R U . . .
C00V C 0.3684(10) -0.0405(6) 0.8565(5) 0.113(3) Uani 1 1 d . . . . .
H00V H 0.338505 -0.043337 0.809373 0.135 Uiso 1 1 calc R U . . .
O00W O 0.8002(8) 0.4636(5) 0.8467(5) 0.176(3) Uani 1 1 d . . . . .
C00X C 0.7057(9) 0.3429(7) 0.8377(5) 0.118(3) Uani 1 1 d . . . . .
H00X H 0.693902 0.354013 0.788937 0.142 Uiso 1 1 calc R U . . .
C00Y C 0.4388(9) 0.4809(6) 0.3758(4) 0.107(3) Uani 1 1 d . . . . .
H00Y H 0.466216 0.481566 0.423490 0.128 Uiso 1 1 calc R U . . .
C00Z C 0.3684(9) 0.5406(6) 0.3569(5) 0.108(3) Uani 1 1 d . . . . .
H00Z H 0.336619 0.543585 0.310208 0.129 Uiso 1 1 calc R U . . .
O010 O 0.1527(7) 0.2496(5) 0.6433(6) 0.216(5) Uani 1 1 d . . . . .
C011 C 0.2277(13) 0.2894(6) 0.6723(6) 0.117(3) Uani 1 1 d . . . . .
C012 C 0.2259(13) 0.2097(6) 0.1725(6) 0.119(3) Uani 1 1 d . . . . .
O014 O 0.8065(9) 0.3867(5) 0.9427(5) 0.194(4) Uani 1 1 d . . . . .
O015 O 0.8049(9) 0.1125(5) 0.4429(5) 0.199(4) Uani 1 1 d . . . . .
C016 C 0.4915(9) 0.1114(6) 0.5200(6) 0.119(3) Uani 1 1 d . . . . .
H016 H 0.521786 0.071577 0.489390 0.143 Uiso 1 1 calc R U . . .
C017 C 0.1855(12) 0.1462(6) 0.2272(6) 0.120(3) Uani 1 1 d . . . . .
C018 C 0.3038(13) 0.1131(6) 0.2622(6) 0.117(4) Uani 1 1 d . . . . .
C019 C 0.3841(9) 0.2312(6) 0.5365(5) 0.108(3) Uani 1 1 d . . . . .
H019 H 0.342600 0.275198 0.518132 0.129 Uiso 1 1 calc R U . . .
N01A N 0.3877(10) 0.4168(5) 0.7926(5) 0.146(4) Uani 1 1 d . . . . .
C01B C 0.5131(8) 0.3942(5) 0.0930(5) 0.100(3) Uani 1 1 d . . . . .
H01B H 0.558429 0.437138 0.110857 0.120 Uiso 1 1 calc R U . . .
C01C C 0.4922(10) 0.3887(6) 0.0198(6) 0.119(3) Uani 1 1 d . . . . .
H01C H 0.521987 0.428442 -0.010960 0.143 Uiso 1 1 calc R U . . .
C01D C 0.3833(9) 0.2684(6) 0.0362(5) 0.115(3) Uani 1 1 d . . . . .
H01D H 0.339810 0.225058 0.017832 0.137 Uiso 1 1 calc R U . . .
C01E C 0.1879(11) 0.3536(6) 0.7276(6) 0.115(3) Uani 1 1 d . . . . .
N01F N 0.3856(10) 0.0836(5) 0.2925(5) 0.157(4) Uani 1 1 d . . . . .
C01G C 0.4267(11) 0.1746(7) 0.4915(5) 0.129(4) Uani 1 1 d . . . . .
H01N H 0.412811 0.177969 0.441919 0.154 Uiso 1 1 calc R U . . .
C01H C 0.4276(10) 0.3251(7) -0.0086(5) 0.120(3) Uani 1 1 d . . . . .
H01H H 0.414894 0.321571 -0.058271 0.144 Uiso 1 1 calc R U . . .
O01I O 0.1527(7) 0.2493(5) 0.1442(5) 0.225(5) Uani 1 1 d . . . . .
C01J C 0.7718(12) 0.4028(9) 0.8841(9) 0.152(5) Uani 1 1 d . . . . .
C01K C 0.7730(13) 0.0990(10) 0.3818(8) 0.149(4) Uani 1 1 d . . . . .
C01L C 0.0958(9) 0.3177(6) 0.7860(6) 0.140(4) Uani 1 1 d . . . . .
H01O H 0.056784 0.360324 0.813884 0.168 Uiso 1 1 calc R U . . .
H01P H 0.026375 0.290466 0.761777 0.168 Uiso 1 1 calc R U . . .
C01M C 0.2328(12) 0.7253(7) 0.4265(6) 0.160(4) Uani 1 1 d . . . . .
H01A H 0.176649 0.707245 0.466039 0.192 Uiso 1 1 calc R U . . .
H01E H 0.310365 0.747840 0.446958 0.192 Uiso 1 1 calc R U . . .
C01N C 0.0978(9) 0.1830(7) 0.2855(7) 0.138(3) Uani 1 1 d . . . . .
H01F H 0.056350 0.140783 0.312851 0.165 Uiso 1 1 calc R U . . .
H01G H 0.029683 0.211830 0.261614 0.165 Uiso 1 1 calc R U . . .
C01O C 0.2303(13) -0.2236(6) 0.9274(6) 0.166(5) Uani 1 1 d . . . . .
H01Q H 0.307110 -0.245490 0.949229 0.199 Uiso 1 1 calc R U . . .
H01R H 0.172569 -0.204751 0.965917 0.199 Uiso 1 1 calc R U . . .
C01P C 0.1054(12) 0.4164(7) 0.6872(7) 0.171(5) Uani 1 1 d . . . . .
H01S H 0.041568 0.388789 0.658948 0.205 Uiso 1 1 calc R U . . .
H01T H 0.058234 0.447205 0.723450 0.205 Uiso 1 1 calc R U . . .
C01Q C 0.1668(11) -0.2827(8) 0.8866(7) 0.195(6) Uani 1 1 d . . . . .
H01U H 0.228446 -0.307235 0.853860 0.293 Uiso 1 1 calc R U . . .
H01V H 0.098629 -0.259163 0.859414 0.293 Uiso 1 1 calc R U . . .
H01W H 0.130533 -0.321583 0.918971 0.293 Uiso 1 1 calc R U . . .
C01R C 0.1671(11) 0.7837(8) 0.3852(8) 0.212(6) Uani 1 1 d . . . . .
H01I H 0.213966 0.792544 0.340263 0.318 Uiso 1 1 calc R U . . .
H01J H 0.162277 0.831886 0.412246 0.318 Uiso 1 1 calc R U . . .
H01K H 0.080873 0.765787 0.375277 0.318 Uiso 1 1 calc R U . . .
C01T C 0.1067(12) 0.0820(7) 0.1850(8) 0.167(5) Uani 1 1 d . . . . .
H01L H 0.062966 0.048388 0.220419 0.201 Uiso 1 1 calc R U . . .
H01M H 0.040107 0.108479 0.157872 0.201 Uiso 1 1 calc R U . . .
C1 C 0.1603(14) 0.2589(14) 0.8399(13) 0.271(12) Uani 1 1 d . . . . .
H1 H 0.246771 0.277622 0.852645 0.325 Uiso 1 1 calc R U . . .
C4 C 0.1864(17) 0.0286(12) 0.1315(13) 0.241(8) Uani 1 1 d . . . . .
H4 H 0.273415 0.016003 0.148572 0.289 Uiso 1 1 calc R U . . .
C5 C 0.1613(16) 0.2389(14) 0.3397(14) 0.281(13) Uani 1 1 d . . . . .
H5 H 0.247078 0.219458 0.353043 0.337 Uiso 1 1 calc R U . . .
C6 C 0.074(2) 0.2461(10) 0.4048(9) 0.285(9) Uani 1 1 d . . . . .
H6A H 0.121289 0.268161 0.444065 0.427 Uiso 1 1 calc R U . . .
H6B H 0.041895 0.195010 0.418367 0.427 Uiso 1 1 calc R U . . .
H6C H 0.002180 0.279796 0.393828 0.427 Uiso 1 1 calc R U . . .
C7 C 0.076(2) 0.2536(10) 0.9045(9) 0.284(9) Uani 1 1 d . . . . .
H7A H -0.007700 0.234779 0.891340 0.426 Uiso 1 1 calc R U . . .
H7B H 0.067911 0.304612 0.926398 0.426 Uiso 1 1 calc R U . . .
H7C H 0.113852 0.217747 0.938418 0.426 Uiso 1 1 calc R U . . .
C8 C 0.099(2) -0.0443(11) 0.1241(11) 0.376(14) Uani 1 1 d . . . . .
H8A H 0.019756 -0.029511 0.101172 0.565 Uiso 1 1 calc R U . . .
H8B H 0.078833 -0.065453 0.171360 0.565 Uiso 1 1 calc R U . . .
H8C H 0.143190 -0.083355 0.095213 0.565 Uiso 1 1 calc R U . . .
C9 C 0.1808(15) 0.4747(11) 0.6355(11) 0.223(7) Uani 1 1 d . . . . .
H9 H 0.263621 0.491663 0.655327 0.267 Uiso 1 1 calc R U . . .
C10 C 0.090(2) 0.5437(11) 0.6206(11) 0.440(18) Uani 1 1 d . . . . .
H10A H 0.134390 0.580954 0.589514 0.660 Uiso 1 1 calc R U . . .
H10B H 0.065848 0.568701 0.665529 0.660 Uiso 1 1 calc R U . . .
H10C H 0.014031 0.524818 0.597296 0.660 Uiso 1 1 calc R U . . .
C11 C 0.197(3) 0.4379(12) 0.5656(12) 0.391(19) Uani 1 1 d . . . . .
H11A H 0.124099 0.404177 0.556997 0.586 Uiso 1 1 calc R U . . .
H11B H 0.275367 0.407335 0.564402 0.586 Uiso 1 1 calc R U . . .
H11C H 0.202100 0.477659 0.528623 0.586 Uiso 1 1 calc R U . . .
C12 C 0.168(3) 0.1811(14) 0.8118(17) 0.53(3) Uani 1 1 d . . . . .
H12A H 0.173043 0.144365 0.851120 0.802 Uiso 1 1 calc R U . . .
H12B H 0.243842 0.176259 0.780853 0.802 Uiso 1 1 calc R U . . .
H12C H 0.091881 0.170201 0.784367 0.802 Uiso 1 1 calc R U . . .
C13 C 0.188(3) 0.0655(13) 0.0618(11) 0.45(2) Uani 1 1 d . . . . .
H13A H 0.101459 0.081931 0.050532 0.670 Uiso 1 1 calc R U . . .
H13B H 0.218839 0.028786 0.025764 0.670 Uiso 1 1 calc R U . . .
H13C H 0.244196 0.110466 0.062284 0.670 Uiso 1 1 calc R U . . .
C14 C 0.170(3) 0.3165(13) 0.3122(17) 0.51(3) Uani 1 1 d . . . . .
H14A H 0.088373 0.343017 0.320815 0.762 Uiso 1 1 calc R U . . .
H14B H 0.188817 0.314826 0.261043 0.762 Uiso 1 1 calc R U . . .
H14C H 0.237428 0.344361 0.336193 0.762 Uiso 1 1 calc R U . . .
C16 C 0.8336(19) 0.5395(13) 0.9138(16) 0.286(12) Uani 1 1 d . . . . .
H16 H 0.791923 0.571416 0.948088 0.343 Uiso 1 1 calc R U . . .
C2 C 0.8365(18) -0.0379(14) 0.4071(17) 0.308(14) Uani 1 1 d . . . . .
H2A H 0.819019 -0.024762 0.457622 0.369 Uiso 1 1 calc R U . . .
H2B H 0.800942 -0.088851 0.394797 0.369 Uiso 1 1 calc R U . . .
C3 C 0.955(2) -0.0272(12) 0.3858(11) 0.294(12) Uani 1 1 d . . . . .
H3A H 0.963586 -0.039739 0.335117 0.441 Uiso 1 1 calc R U . . .
H3B H 1.010717 -0.060763 0.412941 0.441 Uiso 1 1 calc R U . . .
H3C H 0.978561 0.026714 0.393267 0.441 Uiso 1 1 calc R U . . .
O16 O 0.8014(9) 0.0354(5) 0.3475(5) 0.178(3) Uani 1 1 d . . . . .
C15 C 0.949(2) 0.5237(11) 0.8865(10) 0.281(11) Uani 1 1 d . . . . .
H15A H 0.961323 0.550755 0.841118 0.422 Uiso 1 1 calc R U . . .
H15B H 0.957231 0.468006 0.878662 0.422 Uiso 1 1 calc R U . . .
H15C H 1.014105 0.540630 0.919578 0.422 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 C005 1.431(8) . ?
O001 C012 1.348(10) . ?
O002 C00F 1.440(9) . ?
O002 C011 1.337(11) . ?
O003 C00I 1.328(11) . ?
O003 C01O 1.474(10) . ?
O004 C00R 1.331(10) . ?
O004 C01M 1.478(10) . ?
C005 C00K 1.368(9) . ?
C005 C01D 1.407(10) . ?
O006 C00I 1.186(10) . ?
O007 C00R 1.179(10) . ?
C008 C00E 1.373(9) . ?
C008 C00G 1.383(9) . ?
C008 C00K 1.495(9) . ?
C009 C00E 1.398(9) . ?
C009 C00J 1.379(10) . ?
C009 C00P 1.439(11) . ?
C00A C00D 1.389(9) . ?
C00A C00M 1.376(10) . ?
C00A C00N 1.470(11) . ?
C00B C00C 1.474(10) . ?
C00B C00F 1.377(10) . ?
C00B C00U 1.371(10) . ?
C00C C00D 1.380(9) . ?
C00C C00L 1.387(9) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C019 1.390(10) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.404(9) . ?
C00H C00L 1.392(9) . ?
C00H C00M 1.396(10) . ?
C00H C00Q 1.505(11) . ?
C00I C00V 1.460(12) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.399(10) . ?
C00K C01B 1.384(9) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00X 1.286(10) . ?
C00O C00Y 1.483(10) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.293(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.307(10) . ?
C00R C00Z 1.451(12) . ?
C00S N01A 1.144(11) . ?
C00S C01E 1.492(13) . ?
C00T H00T 0.9300 . ?
C00T C01K 1.459(14) . ?
C00U H00U 0.9300 . ?
C00U C016 1.370(10) . ?
C00V H00V 0.9300 . ?
O00W C01J 1.271(12) . ?
O00W C16 1.83(3) . ?
C00X H00X 0.9300 . ?
C00X C01J 1.504(14) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.299(10) . ?
C00Z H00Z 0.9300 . ?
O010 C011 1.166(10) . ?
C011 C01E 1.542(13) . ?
C012 C017 1.528(12) . ?
C012 O01I 1.145(9) . ?
O014 C01J 1.179(11) . ?
O015 C01K 1.204(12) . ?
C016 H016 0.9300 . ?
C016 C01G 1.376(11) . ?
C017 C018 1.503(14) . ?
C017 C01N 1.522(12) . ?
C017 C01T 1.576(13) . ?
C018 N01F 1.138(12) . ?
C019 H019 0.9300 . ?
C019 C01G 1.337(11) . ?
C01B H01B 0.9300 . ?
C01B C01C 1.376(10) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.379(11) . ?
C01D H01D 0.9300 . ?
C01D C01H 1.343(11) . ?
C01E C01L 1.542(12) . ?
C01E C01P 1.564(11) . ?
C01G H01N 0.9300 . ?
C01H H01H 0.9300 . ?
C01K O16 1.283(13) . ?
C01L H01O 0.9700 . ?
C01L H01P 0.9700 . ?
C01L C1 1.568(15) . ?
C01M H01A 0.9700 . ?
C01M H01E 0.9700 . ?
C01M C01R 1.431(13) . ?
C01N H01F 0.9700 . ?
C01N H01G 0.9700 . ?
C01N C5 1.536(17) . ?
C01O H01Q 0.9700 . ?
C01O H01R 0.9700 . ?
C01O C01Q 1.423(13) . ?
C01P H01S 0.9700 . ?
C01P H01T 0.9700 . ?
C01P C9 1.568(17) . ?
C01Q H01U 0.9600 . ?
C01Q H01V 0.9600 . ?
C01Q H01W 0.9600 . ?
C01R H01I 0.9600 . ?
C01R H01J 0.9600 . ?
C01R H01K 0.9600 . ?
C01T H01L 0.9700 . ?
C01T H01M 0.9700 . ?
C01T C4 1.559(18) . ?
C1 H1 0.9800 . ?
C1 C7 1.46(2) . ?
C1 C12 1.42(3) . ?
C4 H4 0.9800 . ?
C4 C8 1.541(18) . ?
C4 C13 1.43(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.49(2) . ?
C5 C14 1.42(3) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9601 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9607 . ?
C8 H8B 0.9608 . ?
C8 H8C 0.9607 . ?
C9 H9 0.9800 . ?
C9 C10 1.527(17) . ?
C9 C11 1.439(19) . ?
C10 H10A 0.9712 . ?
C10 H10B 0.9712 . ?
C10 H10C 0.9714 . ?
C11 H11A 0.9679 . ?
C11 H11B 0.9678 . ?
C11 H11C 0.9684 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C13 H13A 0.9613 . ?
C13 H13B 0.9613 . ?
C13 H13C 0.9612 . ?
C14 H14A 0.9648 . ?
C14 H14B 0.9646 . ?
C14 H14C 0.9649 . ?
C16 H16 0.9300 . ?
C16 C15 1.31(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.28(2) . ?
C2 O16 1.71(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C012 O001 C005 118.8(7) . . ?
C011 O002 C00F 117.1(7) . . ?
C00I O003 C01O 114.9(8) . . ?
C00R O004 C01M 115.7(9) . . ?
C00K C005 O001 118.0(8) . . ?
C00K C005 C01D 122.2(8) . . ?
C01D C005 O001 119.8(9) . . ?
C00E C008 C00G 121.6(8) . . ?
C00E C008 C00K 120.6(8) . . ?
C00G C008 C00K 117.8(7) . . ?
C00E C009 C00P 123.8(9) . . ?
C00J C009 C00E 116.5(8) . . ?
C00J C009 C00P 119.6(9) . . ?
C00D C00A C00N 122.0(9) . . ?
C00M C00A C00D 117.2(9) . . ?
C00M C00A C00N 120.8(9) . . ?
C00F C00B C00C 121.2(8) . . ?
C00U C00B C00C 123.4(8) . . ?
C00U C00B C00F 115.4(8) . . ?
C00D C00C C00B 123.1(8) . . ?
C00D C00C C00L 119.2(8) . . ?
C00L C00C C00B 117.7(8) . . ?
C00A C00D H00D 119.0 . . ?
C00C C00D C00A 122.0(8) . . ?
C00C C00D H00D 119.0 . . ?
C008 C00E C009 121.1(8) . . ?
C008 C00E H00E 119.5 . . ?
C009 C00E H00E 119.5 . . ?
C00B C00F O002 117.0(8) . . ?
C00B C00F C019 122.6(9) . . ?
C019 C00F O002 120.4(9) . . ?
C008 C00G H00G 120.3 . . ?
C008 C00G C00O 119.4(8) . . ?
C00O C00G H00G 120.3 . . ?
C00L C00H C00M 117.5(8) . . ?
C00L C00H C00Q 123.7(9) . . ?
C00M C00H C00Q 118.7(9) . . ?
O003 C00I C00V 109.9(10) . . ?
O006 C00I O003 122.7(10) . . ?
O006 C00I C00V 127.3(12) . . ?
C009 C00J H00J 117.9 . . ?
C009 C00J C00O 124.3(8) . . ?
C00O C00J H00J 117.9 . . ?
C005 C00K C008 120.9(8) . . ?
C005 C00K C01B 116.9(8) . . ?
C01B C00K C008 122.1(8) . . ?
C00C C00L C00H 120.9(8) . . ?
C00C C00L H00L 119.6 . . ?
C00H C00L H00L 119.6 . . ?
C00A C00M C00H 123.1(8) . . ?
C00A C00M H00M 118.5 . . ?
C00H C00M H00M 118.4 . . ?
C00A C00N H00N 115.7 . . ?
C00X C00N C00A 128.6(9) . . ?
C00X C00N H00N 115.7 . . ?
C00G C00O C00Y 121.4(8) . . ?
C00J C00O C00G 117.1(8) . . ?
C00J C00O C00Y 121.5(9) . . ?
C009 C00P H00P 115.5 . . ?
C00T C00P C009 128.8(10) . . ?
C00T C00P H00P 115.6 . . ?
C00H C00Q H00Q 116.8 . . ?
C00V C00Q C00H 126.2(9) . . ?
C00V C00Q H00Q 116.9 . . ?
O004 C00R C00Z 110.2(11) . . ?
O007 C00R O004 122.0(11) . . ?
O007 C00R C00Z 127.8(11) . . ?
N01A C00S C01E 176.8(12) . . ?
C00P C00T H00T 117.9 . . ?
C00P C00T C01K 124.2(11) . . ?
C01K C00T H00T 117.9 . . ?
C00B C00U H00U 118.8 . . ?
C016 C00U C00B 122.4(9) . . ?
C016 C00U H00U 118.8 . . ?
C00I C00V H00V 121.1 . . ?
C00Q C00V C00I 117.9(10) . . ?
C00Q C00V H00V 121.0 . . ?
C01J O00W C16 104.6(12) . . ?
C00N C00X H00X 118.9 . . ?
C00N C00X C01J 122.2(10) . . ?
C01J C00X H00X 118.9 . . ?
C00O C00Y H00Y 115.4 . . ?
C00Z C00Y C00O 129.2(9) . . ?
C00Z C00Y H00Y 115.4 . . ?
C00R C00Z H00Z 120.2 . . ?
C00Y C00Z C00R 119.6(9) . . ?
C00Y C00Z H00Z 120.2 . . ?
O002 C011 C01E 113.6(10) . . ?
O010 C011 O002 123.4(11) . . ?
O010 C011 C01E 123.0(12) . . ?
O001 C012 C017 114.6(10) . . ?
O01I C012 O001 122.4(10) . . ?
O01I C012 C017 123.0(12) . . ?
C00U C016 H016 119.6 . . ?
C00U C016 C01G 120.7(10) . . ?
C01G C016 H016 119.7 . . ?
C012 C017 C01T 107.4(9) . . ?
C018 C017 C012 109.8(9) . . ?
C018 C017 C01N 108.8(9) . . ?
C018 C017 C01T 112.6(9) . . ?
C01N C017 C012 108.9(9) . . ?
C01N C017 C01T 109.3(11) . . ?
N01F C018 C017 173.5(11) . . ?
C00F C019 H019 119.9 . . ?
C01G C019 C00F 120.3(9) . . ?
C01G C019 H019 119.8 . . ?
C00K C01B H01B 119.5 . . ?
C01C C01B C00K 121.0(9) . . ?
C01C C01B H01B 119.5 . . ?
C01B C01C H01C 119.5 . . ?
C01B C01C C01H 121.1(9) . . ?
C01H C01C H01C 119.5 . . ?
C005 C01D H01D 120.2 . . ?
C01H C01D C005 119.7(9) . . ?
C01H C01D H01D 120.2 . . ?
C00S C01E C011 111.7(9) . . ?
C00S C01E C01L 109.2(9) . . ?
C00S C01E C01P 112.9(9) . . ?
C011 C01E C01P 107.8(9) . . ?
C01L C01E C011 109.3(9) . . ?
C01L C01E C01P 105.7(10) . . ?
C016 C01G H01N 120.7 . . ?
C019 C01G C016 118.6(10) . . ?
C019 C01G H01N 120.7 . . ?
C01C C01H H01H 120.4 . . ?
C01D C01H C01C 119.2(10) . . ?
C01D C01H H01H 120.4 . . ?
O00W C01J C00X 110.1(12) . . ?
O014 C01J O00W 127.9(14) . . ?
O014 C01J C00X 121.0(13) . . ?
O015 C01K C00T 122.2(14) . . ?
O015 C01K O16 124.0(13) . . ?
O16 C01K C00T 113.8(12) . . ?
C01E C01L H01O 108.5 . . ?
C01E C01L H01P 108.3 . . ?
H01O C01L H01P 107.5 . . ?
C1 C01L C01E 115.6(9) . . ?
C1 C01L H01O 108.3 . . ?
C1 C01L H01P 108.5 . . ?
O004 C01M H01A 109.8 . . ?
O004 C01M H01E 109.8 . . ?
H01A C01M H01E 108.2 . . ?
C01R C01M O004 109.4(10) . . ?
C01R C01M H01A 109.8 . . ?
C01R C01M H01E 109.8 . . ?
C017 C01N H01F 107.9 . . ?
C017 C01N H01G 107.9 . . ?
C017 C01N C5 117.3(10) . . ?
H01F C01N H01G 107.2 . . ?
C5 C01N H01F 108.2 . . ?
C5 C01N H01G 107.8 . . ?
O003 C01O H01Q 109.8 . . ?
O003 C01O H01R 109.9 . . ?
H01Q C01O H01R 108.3 . . ?
C01Q C01O O003 109.2(10) . . ?
C01Q C01O H01Q 109.8 . . ?
C01Q C01O H01R 109.9 . . ?
C01E C01P H01S 107.9 . . ?
C01E C01P H01T 108.2 . . ?
H01S C01P H01T 107.3 . . ?
C9 C01P C01E 117.1(10) . . ?
C9 C01P H01S 108.0 . . ?
C9 C01P H01T 108.1 . . ?
C01O C01Q H01U 109.5 . . ?
C01O C01Q H01V 109.5 . . ?
C01O C01Q H01W 109.4 . . ?
H01U C01Q H01V 109.5 . . ?
H01U C01Q H01W 109.5 . . ?
H01V C01Q H01W 109.5 . . ?
C01M C01R H01I 109.4 . . ?
C01M C01R H01J 109.5 . . ?
C01M C01R H01K 109.5 . . ?
H01I C01R H01J 109.5 . . ?
H01I C01R H01K 109.5 . . ?
H01J C01R H01K 109.5 . . ?
C017 C01T H01L 108.1 . . ?
C017 C01T H01M 108.2 . . ?
H01L C01T H01M 107.3 . . ?
C4 C01T C017 116.5(11) . . ?
C4 C01T H01L 108.3 . . ?
C4 C01T H01M 108.0 . . ?
C01L C1 H1 110.1 . . ?
C7 C1 C01L 107.9(16) . . ?
C7 C1 H1 110.2 . . ?
C12 C1 C01L 112(2) . . ?
C12 C1 H1 110.6 . . ?
C12 C1 C7 105.4(15) . . ?
C01T C4 H4 113.2 . . ?
C8 C4 C01T 102.9(15) . . ?
C8 C4 H4 113.1 . . ?
C13 C4 C01T 107.9(19) . . ?
C13 C4 H4 113.5 . . ?
C13 C4 C8 105.4(16) . . ?
C01N C5 H5 110.9 . . ?
C6 C5 C01N 108.5(18) . . ?
C6 C5 H5 110.7 . . ?
C14 C5 C01N 111(2) . . ?
C14 C5 H5 111.0 . . ?
C14 C5 C6 104.0(15) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 H6C 109.2 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.6 . . ?
C1 C7 H7B 109.4 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.4 . . ?
C4 C8 H8B 109.7 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.4 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C01P C9 H9 112.3 . . ?
C10 C9 C01P 107.5(13) . . ?
C10 C9 H9 112.4 . . ?
C11 C9 C01P 108.4(19) . . ?
C11 C9 H9 112.5 . . ?
C11 C9 C10 103.3(15) . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
C9 C10 H10C 110.7 . . ?
H10A C10 H10B 108.3 . . ?
H10A C10 H10C 108.4 . . ?
H10B C10 H10C 108.3 . . ?
C9 C11 H11A 110.2 . . ?
C9 C11 H11B 110.0 . . ?
C9 C11 H11C 110.8 . . ?
H11A C11 H11B 108.6 . . ?
H11A C11 H11C 108.7 . . ?
H11B C11 H11C 108.5 . . ?
C1 C12 H12A 109.2 . . ?
C1 C12 H12B 109.2 . . ?
C1 C12 H12C 110.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13A 109.8 . . ?
C4 C13 H13B 109.6 . . ?
C4 C13 H13C 109.4 . . ?
H13A C13 H13B 109.3 . . ?
H13A C13 H13C 109.3 . . ?
H13B C13 H13C 109.4 . . ?
C5 C14 H14A 110.1 . . ?
C5 C14 H14B 109.7 . . ?
C5 C14 H14C 110.2 . . ?
H14A C14 H14B 109.0 . . ?
H14A C14 H14C 109.0 . . ?
H14B C14 H14C 108.9 . . ?
O00W C16 H16 141.3 . . ?
C15 C16 O00W 77.2(18) . . ?
C15 C16 H16 141.5 . . ?
H2A C2 H2B 111.6 . . ?
C3 C2 H2A 114.4 . . ?
C3 C2 H2B 114.6 . . ?
C3 C2 O16 85(2) . . ?
O16 C2 H2A 114.5 . . ?
O16 C2 H2B 114.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01K O16 C2 110.3(13) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.9 . . ?
C16 C15 H15C 109.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 C005 C00K C008 3.2(11) . . . . ?
O001 C005 C00K C01B -179.9(7) . . . . ?
O001 C005 C01D C01H 179.5(8) . . . . ?
O001 C012 C017 C018 9.2(13) . . . . ?
O001 C012 C017 C01N 128.3(10) . . . . ?
O001 C012 C017 C01T -113.5(10) . . . . ?
O002 C00F C019 C01G -179.9(8) . . . . ?
O002 C011 C01E C00S -9.3(12) . . . . ?
O002 C011 C01E C01L -130.2(9) . . . . ?
O002 C011 C01E C01P 115.4(10) . . . . ?
O003 C00I C00V C00Q -179.4(9) . . . . ?
O004 C00R C00Z C00Y 178.9(8) . . . . ?
C005 O001 C012 C017 -177.2(8) . . . . ?
C005 O001 C012 O01I 3.8(15) . . . . ?
C005 C00K C01B C01C 0.6(12) . . . . ?
C005 C01D C01H C01C 0.2(14) . . . . ?
O006 C00I C00V C00Q -1.7(17) . . . . ?
O007 C00R C00Z C00Y -0.2(17) . . . . ?
C008 C00G C00O C00J 3.8(11) . . . . ?
C008 C00G C00O C00Y -177.7(7) . . . . ?
C008 C00K C01B C01C 177.4(8) . . . . ?
C009 C00J C00O C00G -4.1(12) . . . . ?
C009 C00J C00O C00Y 177.4(8) . . . . ?
C009 C00P C00T C01K -176.5(9) . . . . ?
C00A C00N C00X C01J 174.5(9) . . . . ?
C00B C00C C00D C00A -176.1(7) . . . . ?
C00B C00C C00L C00H 177.5(7) . . . . ?
C00B C00F C019 C01G 3.3(14) . . . . ?
C00B C00U C016 C01G 0.9(14) . . . . ?
C00C C00B C00F O002 -2.1(11) . . . . ?
C00C C00B C00F C019 174.7(8) . . . . ?
C00C C00B C00U C016 -176.7(8) . . . . ?
C00D C00A C00M C00H 0.8(12) . . . . ?
C00D C00A C00N C00X 4.3(14) . . . . ?
C00D C00C C00L C00H 0.1(11) . . . . ?
C00E C008 C00G C00O -1.9(11) . . . . ?
C00E C008 C00K C005 56.0(10) . . . . ?
C00E C008 C00K C01B -120.8(8) . . . . ?
C00E C009 C00J C00O 2.3(12) . . . . ?
C00E C009 C00P C00T -5.3(15) . . . . ?
C00F O002 C011 O010 -4.4(15) . . . . ?
C00F O002 C011 C01E 177.3(7) . . . . ?
C00F C00B C00C C00D -55.8(11) . . . . ?
C00F C00B C00C C00L 126.9(8) . . . . ?
C00F C00B C00U C016 0.3(12) . . . . ?
C00F C019 C01G C016 -2.1(15) . . . . ?
C00G C008 C00E C009 0.0(11) . . . . ?
C00G C008 C00K C005 -127.3(8) . . . . ?
C00G C008 C00K C01B 56.0(11) . . . . ?
C00G C00O C00Y C00Z 5.2(14) . . . . ?
C00H C00Q C00V C00I 178.2(8) . . . . ?
C00I O003 C01O C01Q -174.2(10) . . . . ?
C00J C009 C00E C008 -0.2(11) . . . . ?
C00J C009 C00P C00T 178.1(10) . . . . ?
C00J C00O C00Y C00Z -176.3(9) . . . . ?
C00K C005 C01D C01H -0.9(13) . . . . ?
C00K C008 C00E C009 176.6(7) . . . . ?
C00K C008 C00G C00O -178.6(7) . . . . ?
C00K C01B C01C C01H -1.3(14) . . . . ?
C00L C00C C00D C00A 1.2(12) . . . . ?
C00L C00H C00M C00A 0.4(12) . . . . ?
C00L C00H C00Q C00V -1.7(14) . . . . ?
C00M C00A C00D C00C -1.6(12) . . . . ?
C00M C00A C00N C00X -177.8(10) . . . . ?
C00M C00H C00L C00C -0.9(11) . . . . ?
C00M C00H C00Q C00V 175.2(10) . . . . ?
C00N C00A C00D C00C 176.3(7) . . . . ?
C00N C00A C00M C00H -177.1(7) . . . . ?
C00N C00X C01J O00W -178.6(11) . . . . ?
C00N C00X C01J O014 12(2) . . . . ?
C00O C00Y C00Z C00R -179.2(8) . . . . ?
C00P C009 C00E C008 -176.9(7) . . . . ?
C00P C009 C00J C00O 179.1(8) . . . . ?
C00P C00T C01K O015 -6(2) . . . . ?
C00P C00T C01K O16 177.7(11) . . . . ?
C00Q C00H C00L C00C 176.1(7) . . . . ?
C00Q C00H C00M C00A -176.8(8) . . . . ?
C00R O004 C01M C01R 175.0(10) . . . . ?
C00S C01E C01L C1 -51.9(16) . . . . ?
C00S C01E C01P C9 48.5(16) . . . . ?
C00T C01K O16 C2 -162.5(10) . . . . ?
C00U C00B C00C C00D 121.0(9) . . . . ?
C00U C00B C00C C00L -56.3(11) . . . . ?
C00U C00B C00F O002 -179.2(7) . . . . ?
C00U C00B C00F C019 -2.3(12) . . . . ?
C00U C016 C01G C019 0.0(15) . . . . ?
O010 C011 C01E C00S 172.4(11) . . . . ?
O010 C011 C01E C01L 51.5(15) . . . . ?
O010 C011 C01E C01P -62.9(15) . . . . ?
C011 O002 C00F C00B -109.1(8) . . . . ?
C011 O002 C00F C019 74.0(10) . . . . ?
C011 C01E C01L C1 70.5(16) . . . . ?
C011 C01E C01P C9 -75.3(15) . . . . ?
C012 O001 C005 C00K 108.0(9) . . . . ?
C012 O001 C005 C01D -72.4(10) . . . . ?
C012 C017 C01N C5 -71.4(17) . . . . ?
C012 C017 C01T C4 71.6(15) . . . . ?
O015 C01K O16 C2 21(2) . . . . ?
C017 C01N C5 C6 -160.8(13) . . . . ?
C017 C01N C5 C14 85.3(17) . . . . ?
C017 C01T C4 C8 158.3(13) . . . . ?
C017 C01T C4 C13 -90.6(17) . . . . ?
C018 C017 C01N C5 48.3(16) . . . . ?
C018 C017 C01T C4 -49.4(16) . . . . ?
C01B C01C C01H C01D 0.8(15) . . . . ?
C01D C005 C00K C008 -176.4(7) . . . . ?
C01D C005 C00K C01B 0.5(12) . . . . ?
C01E C01L C1 C7 159.6(14) . . . . ?
C01E C01L C1 C12 -84.5(17) . . . . ?
C01E C01P C9 C10 -163.4(14) . . . . ?
C01E C01P C9 C11 85.6(17) . . . . ?
O01I C012 C017 C018 -171.8(11) . . . . ?
O01I C012 C017 C01N -52.7(15) . . . . ?
O01I C012 C017 C01T 65.5(15) . . . . ?
C01J O00W C16 C15 108.0(18) . . . . ?
C01L C01E C01P C9 167.8(12) . . . . ?
C01M O004 C00R O007 -0.7(15) . . . . ?
C01M O004 C00R C00Z -179.9(8) . . . . ?
C01N C017 C01T C4 -170.5(13) . . . . ?
C01O O003 C00I O006 2.5(15) . . . . ?
C01O O003 C00I C00V -179.7(8) . . . . ?
C01P C01E C01L C1 -173.7(14) . . . . ?
C01T C017 C01N C5 171.7(14) . . . . ?
C16 O00W C01J C00X 163.8(10) . . . . ?
C16 O00W C01J O014 -27(2) . . . . ?
C3 C2 O16 C01K -107(2) . . . . ?

_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 -0.210 0.453 0.168 52.7 5.8 ?
2 0.210 0.547 0.832 52.7 5.8 ?
3 0.215 0.958 0.335 50.1 4.5 ?
4 0.785 0.042 0.665 50.1 4.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'In a cryoloop with mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_gsprcbscry1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2042436'
loop_
_audit_author_name
_audit_author_address
Sreenivasulu
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CBSMetaPJ1
_chemical_formula_moiety         'C31 H43 N O6'
_chemical_formula_sum            'C31 H43 N O6'
_chemical_formula_weight         525.66
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6770(9)
_cell_length_b                   30.033(4)
_cell_length_c                   14.1867(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.70
_cell_angle_gamma                90
_cell_volume                     3148.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48118
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3546
_reflns_number_total             6039
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1216
_refine_ls_restrained_S_all      1.238
_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          0.3345
_refine_ls_wR_factor_ref         0.3729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C14(H14A,H14B), C24(H24A,H24B), C13(H13A,H13B),
 C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C20(H20), C21(H21), C22(H22), C27(H27), C26(H26)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C),
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C30(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
O2 O 0.4467(3) 0.55337(7) 0.13573(17) 0.0596(7) Uani 1 1 d . . . . .
O1 O 0.3353(5) 0.59004(11) 0.2449(2) 0.0843(9) Uani 1 1 d . . . . .
O4 O 0.8675(7) 0.63339(12) 0.6178(3) 0.1055(12) Uani 1 1 d . . . . .
C1 C 0.4082(4) 0.58981(11) 0.1791(2) 0.0551(8) Uani 1 1 d . . . . .
N1 N 0.5915(6) 0.62113(14) -0.0157(3) 0.0890(12) Uani 1 1 d . . . . .
C18 C 0.7087(5) 0.44122(13) 0.5094(3) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.706013 0.432860 0.572119 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2919(5) 0.66335(12) 0.1008(3) 0.0613(9) Uani 1 1 d . . . . .
H4A H 0.230866 0.663952 0.152360 0.074 Uiso 1 1 calc R U . . .
H4B H 0.335128 0.693309 0.095031 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7412(5) 0.49705(13) 0.3933(3) 0.0665(10) Uani 1 1 d . . . . .
H16 H 0.759891 0.526625 0.379235 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5369(5) 0.62420(11) 0.0522(3) 0.0609(9) Uani 1 1 d . . . . .
O6 O 0.5708(7) 0.27913(11) 0.6137(3) 0.1102(14) Uani 1 1 d . . . . .
C17 C 0.7405(5) 0.48526(12) 0.4908(3) 0.0607(9) Uani 1 1 d . . . . .
C20 C 0.6827(6) 0.42213(13) 0.3423(3) 0.0735(11) Uani 1 1 d . . . . .
H20 H 0.661723 0.400817 0.292917 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7723(6) 0.51869(15) 0.5684(3) 0.0702(10) Uani 1 1 d . . . . .
H21 H 0.772061 0.508279 0.630085 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4618(4) 0.63255(11) 0.1360(2) 0.0533(8) Uani 1 1 d . . . . .
C15 C 0.7153(6) 0.46634(13) 0.3207(3) 0.0718(11) Uani 1 1 d . . . . .
C19 C 0.6811(5) 0.40956(13) 0.4367(3) 0.0679(10) Uani 1 1 d . . . . .
C12 C 0.3895(7) 0.50970(13) 0.1674(3) 0.0777(13) Uani 1 1 d . . . . .
H12 H 0.401184 0.510703 0.237853 0.093 Uiso 1 1 calc R U . . .
C8 C 0.6010(5) 0.65757(13) 0.2198(3) 0.0664(9) Uani 1 1 d . . . . .
H8A H 0.653713 0.681546 0.190810 0.080 Uiso 1 1 calc R U . . .
H8B H 0.536046 0.671023 0.262409 0.080 Uiso 1 1 calc R U . . .
O3 O 0.8360(9) 0.58253(16) 0.7262(3) 0.136(2) Uani 1 1 d . . . . .
O5 O 0.5825(12) 0.27031(14) 0.4614(4) 0.172(3) Uani 1 1 d . . . . .
C22 C 0.8008(6) 0.56100(15) 0.5623(3) 0.0742(11) Uani 1 1 d . . . . .
H22 H 0.800599 0.572463 0.501348 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6267(6) 0.34244(13) 0.5321(3) 0.0734(10) Uani 1 1 d . . . . .
H27 H 0.634700 0.358899 0.588631 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8334(7) 0.59202(17) 0.6452(3) 0.0823(12) Uani 1 1 d . . . . .
C26 C 0.6461(7) 0.36209(14) 0.4522(4) 0.0791(11) Uani 1 1 d . . . . .
H26 H 0.636451 0.343557 0.398520 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5921(9) 0.29418(16) 0.5305(4) 0.0979(16) Uani 1 1 d . . . . .
C14 C 0.7064(9) 0.47871(17) 0.2161(3) 0.0940(17) Uani 1 1 d . . . . .
H14A H 0.751279 0.508843 0.215097 0.113 Uiso 1 1 calc R U . . .
H14B H 0.785766 0.459063 0.192599 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1499(7) 0.65245(19) 0.0049(5) 0.0995(17) Uani 1 1 d . . . . .
H5 H 0.211650 0.657380 -0.046322 0.119 Uiso 1 1 calc R U . . .
C9 C 0.7528(6) 0.6297(2) 0.2818(4) 0.0900(14) Uani 1 1 d . . . . .
H9 H 0.697757 0.605105 0.308803 0.108 Uiso 1 1 calc R U . . .
C6 C 0.0030(8) 0.6880(2) -0.0131(6) 0.118(2) Uani 1 1 d . . . . .
H6A H -0.047210 0.689289 0.041939 0.177 Uiso 1 1 calc R U . . .
H6B H -0.090727 0.680810 -0.071085 0.177 Uiso 1 1 calc R U . . .
H6C H 0.054366 0.716430 -0.021352 0.177 Uiso 1 1 calc R U . . .
C7 C 0.0710(9) 0.6088(2) -0.0150(5) 0.117(2) Uani 1 1 d . . . . .
H7A H 0.165072 0.587156 -0.010488 0.175 Uiso 1 1 calc R U . . .
H7B H -0.010143 0.608167 -0.079738 0.175 Uiso 1 1 calc R U . . .
H7C H 0.005401 0.601819 0.031922 0.175 Uiso 1 1 calc R U . . .
C11 C 0.8821(9) 0.6109(4) 0.2367(7) 0.147(3) Uani 1 1 d . . . . .
H11A H 0.823110 0.589461 0.188372 0.221 Uiso 1 1 calc R U . . .
H11B H 0.976572 0.596545 0.285637 0.221 Uiso 1 1 calc R U . . .
H11C H 0.933101 0.634088 0.205915 0.221 Uiso 1 1 calc R U . . .
C10 C 0.8554(10) 0.6596(3) 0.3694(6) 0.145(3) Uani 1 1 d . . . . .
H10A H 0.906459 0.684837 0.344991 0.217 Uiso 1 1 calc R U . . .
H10B H 0.950401 0.642645 0.412325 0.217 Uiso 1 1 calc R U . . .
H10C H 0.772419 0.669665 0.404757 0.217 Uiso 1 1 calc R U . . .
C24 C 0.9022(14) 0.6673(2) 0.6933(5) 0.135(3) Uani 1 1 d . . . . .
H24A H 1.008109 0.659519 0.745747 0.162 Uiso 1 1 calc R U . . .
H24B H 0.799617 0.669986 0.720573 0.162 Uiso 1 1 calc R U . . .
C25 C 0.9323(18) 0.7093(3) 0.6480(8) 0.189(5) Uani 1 1 d . . . . .
H25A H 0.984810 0.703350 0.595053 0.283 Uiso 1 1 calc R U . . .
H25B H 1.012995 0.727686 0.695829 0.283 Uiso 1 1 calc R U . . .
H25C H 0.818992 0.724434 0.623277 0.283 Uiso 1 1 calc R U . . .
C13 C 0.5206(11) 0.47598(14) 0.1479(3) 0.104(2) Uani 1 1 d . . . . .
H13A H 0.472743 0.446404 0.152307 0.124 Uiso 1 1 calc R U . . .
H13B H 0.529124 0.479962 0.081393 0.124 Uiso 1 1 calc R U . . .
C31 C 0.1945(10) 0.5024(2) 0.1135(5) 0.149(4) Uani 1 1 d . . . . .
H31A H 0.121286 0.524651 0.132830 0.223 Uiso 1 1 calc R U . . .
H31B H 0.157387 0.473396 0.128955 0.223 Uiso 1 1 calc R U . . .
H31C H 0.180255 0.504461 0.044302 0.223 Uiso 1 1 calc R U . . .
C29 C 0.5298(16) 0.2318(2) 0.6173(6) 0.161(4) Uani 1 1 d . . . . .
H29A H 0.420621 0.225208 0.566004 0.193 Uiso 1 1 calc R U . . .
H29B H 0.627721 0.214684 0.604074 0.193 Uiso 1 1 calc R U . . .
C30 C 0.507(2) 0.2190(3) 0.7024(7) 0.186(5) Uani 1 1 d . . . . .
H30A H 0.494491 0.187216 0.702908 0.279 Uiso 1 1 calc R U . . .
H30B H 0.399719 0.232660 0.711800 0.279 Uiso 1 1 calc R U . . .
H30C H 0.609757 0.227900 0.754240 0.279 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
O2 C1 1.327(4) . ?
O2 C12 1.490(4) . ?
O1 C1 1.212(4) . ?
O4 C23 1.348(6) . ?
O4 C24 1.449(7) . ?
C1 C2 1.525(5) . ?
N1 C3 1.153(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(5) . ?
C18 C19 1.376(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.566(5) . ?
C4 C5 1.532(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.429(5) . ?
C16 C15 1.357(6) . ?
C3 C2 1.477(5) . ?
O6 C28 1.315(7) . ?
O6 C29 1.460(7) . ?
C17 C21 1.461(6) . ?
C20 H20 0.9300 . ?
C20 C15 1.401(6) . ?
C20 C19 1.395(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.296(6) . ?
C2 C8 1.559(5) . ?
C15 C14 1.512(6) . ?
C19 C26 1.478(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.505(9) . ?
C12 C31 1.501(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.508(7) . ?
O3 C23 1.179(6) . ?
O5 C28 1.201(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.468(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.321(6) . ?
C27 C28 1.473(6) . ?
C26 H26 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.494(9) . ?
C5 H5 0.9800 . ?
C5 C6 1.524(7) . ?
C5 C7 1.441(9) . ?
C9 H9 0.9800 . ?
C9 C11 1.435(9) . ?
C9 C10 1.562(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.463(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.324(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C1 O2 C12 117.7(3) . . ?
C23 O4 C24 116.5(5) . . ?
O2 C1 C2 113.0(3) . . ?
O1 C1 O2 124.7(3) . . ?
O1 C1 C2 122.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.1(3) . . ?
H4A C4 H4B 107.0 . . ?
C2 C4 H4A 107.5 . . ?
C2 C4 H4B 107.5 . . ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
C5 C4 C2 119.3(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(4) . . ?
N1 C3 C2 174.5(4) . . ?
C28 O6 C29 116.5(5) . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C21 121.0(3) . . ?
C16 C17 C21 121.0(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C15 121.0(4) . . ?
C17 C21 H21 115.8 . . ?
C22 C21 C17 128.3(4) . . ?
C22 C21 H21 115.8 . . ?
C1 C2 C4 109.5(3) . . ?
C1 C2 C8 107.7(3) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 C4 108.4(3) . . ?
C3 C2 C8 111.0(3) . . ?
C8 C2 C4 107.4(3) . . ?
C16 C15 C20 118.4(4) . . ?
C16 C15 C14 122.4(4) . . ?
C20 C15 C14 119.0(4) . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 C26 123.5(4) . . ?
C20 C19 C26 116.9(4) . . ?
O2 C12 H12 109.1 . . ?
O2 C12 C13 105.7(4) . . ?
O2 C12 C31 108.0(4) . . ?
C13 C12 H12 109.1 . . ?
C31 C12 H12 109.1 . . ?
C31 C12 C13 115.6(5) . . ?
C2 C8 H8A 108.3 . . ?
C2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 C2 116.1(4) . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C21 C22 H22 117.8 . . ?
C21 C22 C23 124.3(4) . . ?
C23 C22 H22 117.8 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
O4 C23 C22 111.0(4) . . ?
O3 C23 O4 123.4(5) . . ?
O3 C23 C22 125.6(5) . . ?
C19 C26 H26 115.6 . . ?
C27 C26 C19 128.7(4) . . ?
C27 C26 H26 115.6 . . ?
O6 C28 C27 113.0(5) . . ?
O5 C28 O6 122.2(5) . . ?
O5 C28 C27 124.8(5) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 C15 113.9(5) . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C4 C5 H5 104.8 . . ?
C6 C5 C4 108.4(4) . . ?
C6 C5 H5 104.8 . . ?
C7 C5 C4 121.9(5) . . ?
C7 C5 H5 104.8 . . ?
C7 C5 C6 110.7(5) . . ?
C8 C9 H9 107.5 . . ?
C8 C9 C10 106.8(5) . . ?
C11 C9 C8 118.5(5) . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 108.7(6) . . ?
C10 C9 H9 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
O4 C24 C25 107.5(6) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 C12 114.4(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C12 C31 H31A 109.5 . . ?
C12 C31 H31B 109.5 . . ?
C12 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C29 H29A 108.9 . . ?
O6 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 O6 113.4(6) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O2 C1 C2 C4 123.5(3) . . . . ?
O2 C1 C2 C3 2.7(4) . . . . ?
O2 C1 C2 C8 -120.1(3) . . . . ?
O2 C12 C13 C14 71.9(4) . . . . ?
O1 C1 C2 C4 -55.2(4) . . . . ?
O1 C1 C2 C3 -176.0(4) . . . . ?
O1 C1 C2 C8 61.2(4) . . . . ?
C1 O2 C12 C13 -152.8(3) . . . . ?
C1 O2 C12 C31 82.9(5) . . . . ?
C1 C2 C8 C9 46.9(4) . . . . ?
C18 C17 C21 C22 -178.8(4) . . . . ?
C18 C19 C26 C27 3.5(8) . . . . ?
C4 C2 C8 C9 164.8(4) . . . . ?
C16 C17 C21 C22 1.2(7) . . . . ?
C16 C15 C14 C13 -107.4(5) . . . . ?
C3 C2 C8 C9 -76.9(4) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C26 -179.8(4) . . . . ?
C17 C16 C15 C20 1.6(6) . . . . ?
C17 C16 C15 C14 176.9(4) . . . . ?
C17 C21 C22 C23 -179.4(4) . . . . ?
C20 C15 C14 C13 67.8(5) . . . . ?
C20 C19 C26 C27 -175.4(5) . . . . ?
C21 C22 C23 O4 176.9(5) . . . . ?
C21 C22 C23 O3 -0.7(9) . . . . ?
C2 C4 C5 C6 -178.6(4) . . . . ?
C2 C4 C5 C7 51.1(7) . . . . ?
C2 C8 C9 C11 65.7(7) . . . . ?
C2 C8 C9 C10 -171.3(5) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C15 C16 C17 C21 178.7(4) . . . . ?
C15 C20 C19 C18 1.2(6) . . . . ?
C15 C20 C19 C26 -179.8(4) . . . . ?
C15 C14 C13 C12 66.9(5) . . . . ?
C19 C18 C17 C16 0.9(5) . . . . ?
C19 C18 C17 C21 -179.1(4) . . . . ?
C19 C20 C15 C16 -1.6(6) . . . . ?
C19 C20 C15 C14 -177.0(4) . . . . ?
C12 O2 C1 O1 2.6(5) . . . . ?
C12 O2 C1 C2 -176.1(3) . . . . ?
C23 O4 C24 C25 -179.0(8) . . . . ?
C26 C27 C28 O6 -178.3(5) . . . . ?
C26 C27 C28 O5 1.2(10) . . . . ?
C28 O6 C29 C30 -178.9(9) . . . . ?
C28 C27 C26 C19 180.0(5) . . . . ?
C5 C4 C2 C1 -76.5(5) . . . . ?
C5 C4 C2 C3 46.8(5) . . . . ?
C5 C4 C2 C8 166.8(4) . . . . ?
C24 O4 C23 O3 -2.2(9) . . . . ?
C24 O4 C23 C22 -179.9(6) . . . . ?
C31 C12 C13 C14 -168.6(4) . . . . ?
C29 O6 C28 O5 -1.6(11) . . . . ?
C29 O6 C28 C27 178.0(7) . . . . ?

_olex2_submission_original_sample_id CBSMetaPJ1
_olex2_submission_special_instructions 'No special instructions were received'
