# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_sjg_ksg_11_1430_a_1h_autored
_database_code_depnum_ccdc_archive 'CCDC 2384243'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-09-15 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C14 H16 O3)'
_chemical_formula_sum            'C56 H64 O12'
_chemical_formula_weight         929.07
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0684(3)
_cell_length_b                   17.5734(5)
_cell_length_c                   26.7319(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.356(4)
_cell_angle_gamma                90
_cell_volume                     4700.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    105.00(10)
_cell_measurement_theta_max      24.8080
_cell_measurement_theta_min      2.4310
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     54.27 238.27   1.00    2.00   9.42 -12.98 -31.50    --   184
  2  φ   -111.92  72.08   1.00    2.00  16.12 -12.98 -59.25    --   184
  3  φ    -58.56 126.44   1.00    2.00  77.88 -12.98  31.50    --   185
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612122000
_diffrn_orient_matrix_UB_12      0.0190579000
_diffrn_orient_matrix_UB_13      -0.0021335000
_diffrn_orient_matrix_UB_21      0.0309741000
_diffrn_orient_matrix_UB_22      -0.0212474000
_diffrn_orient_matrix_UB_23      0.0206416000
_diffrn_orient_matrix_UB_31      0.0178442000
_diffrn_orient_matrix_UB_32      -0.0285357000
_diffrn_orient_matrix_UB_33      -0.0167972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4721
_reflns_number_total             8251
_reflns_odcompleteness_completeness 86.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.25
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.195
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.003
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00Q), C00H(H00H), C00I(H00I), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00M,H00N), C00O(H00R,H00S), C00Q(H00O,H00P), C00T(H00C,H00D), C00U(H00E,
 H00F), C00V(H00G,H00J), C00W(H00A,H00B), C00X(H00K,H00L), C00Z(H00T,H00U),
 C012(H01A,H01B), C013(H1,H), C016(H01I,H01J), C01A(H01P,H01Q), C01B(H2,HA),
 C01C(H3,HB), C01E(H01C,H01D), C01F(H01S,H01T), C01H(H01U,H01V), C01J(H01E,
 H01F), C01S(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C014(H014), C015(H015), C018(H018), C019(H019), C01D(H4),
 C01G(H01K), C01I(H01N), C01K(H5), C01L(H01L), C01M(H01M), C01N(H01O), C01O(H6),
  C01P(H01W), C01Q(H01X), C01R(H01R), C01T(H7), C01U(H01Y), C01V(H01Z),
 C01W(H01)
;
_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 0.11493(15) 0.17813(8) 0.60996(5) 0.0188(4) Uani 1 1 d . . . . .
O002 O 0.38811(15) 0.18102(8) 0.87887(5) 0.0180(4) Uani 1 1 d . . . . .
O003 O 0.60622(15) 0.57203(8) 0.61660(5) 0.0186(4) Uani 1 1 d . . . . .
O004 O 0.72913(14) 0.53467(8) 0.81573(5) 0.0180(4) Uani 1 1 d . . . . .
O005 O 0.23440(14) 0.21230(8) 0.81036(5) 0.0185(4) Uani 1 1 d . . . . .
O006 O 0.27005(15) 0.20908(8) 0.67844(5) 0.0187(4) Uani 1 1 d . . . . .
O007 O 0.88056(15) 0.56735(8) 0.88482(5) 0.0191(4) Uani 1 1 d . . . . .
O008 O 0.76333(15) 0.53841(8) 0.68383(5) 0.0189(4) Uani 1 1 d . . . . .
O009 O 0.61317(16) 0.42732(8) 0.80028(5) 0.0259(4) Uani 1 1 d . . . . .
O00A O 0.39320(17) 0.31473(8) 0.69033(6) 0.0281(4) Uani 1 1 d . . . . .
O00B O 0.11373(16) 0.31917(8) 0.79943(6) 0.0277(4) Uani 1 1 d . . . . .
O00C O 0.88717(17) 0.43278(9) 0.69219(6) 0.0293(4) Uani 1 1 d . . . . .
C00D C 0.7198(2) 0.45767(12) 0.81174(8) 0.0200(5) Uani 1 1 d . . . . .
C00E C 0.8359(2) 0.63170(11) 0.95969(8) 0.0188(5) Uani 1 1 d . . . . .
C00F C 0.2845(3) 0.28606(12) 0.67999(8) 0.0212(6) Uani 1 1 d . . . . .
C00G C 0.8053(2) 0.62972(11) 0.90306(8) 0.0190(5) Uani 1 1 d . . . . .
H00Q H 0.707858 0.618839 0.894635 0.023 Uiso 1 1 calc R . . . .
C00H C 0.1875(2) 0.11449(11) 0.59149(8) 0.0196(5) Uani 1 1 d . . . . .
H00H H 0.285304 0.123361 0.600466 0.024 Uiso 1 1 calc R . . . .
C00I C 0.3120(2) 0.11823(11) 0.89702(8) 0.0178(5) Uani 1 1 d . . . . .
H00I H 0.214604 0.128290 0.887811 0.021 Uiso 1 1 calc R . . . .
C00J C 0.2222(2) 0.28955(12) 0.80867(8) 0.0202(5) Uani 1 1 d . . . . .
C00K C 0.8672(2) 0.55774(12) 0.83215(8) 0.0177(5) Uani 1 1 d . . . . .
C00L C 0.7787(2) 0.46148(12) 0.68385(8) 0.0202(6) Uani 1 1 d . . . . .
C00M C 0.5452(2) 0.48728(11) 0.67885(8) 0.0193(5) Uani 1 1 d . . . . .
H00M H 0.517137 0.487776 0.713186 0.023 Uiso 1 1 calc R . . . .
H00N H 0.465165 0.481749 0.654061 0.023 Uiso 1 1 calc R . . . .
C00N C 0.6229(2) 0.55917(12) 0.66887(8) 0.0177(5) Uani 1 1 d . . . . .
C00O C 0.8377(2) 0.70412(11) 0.87764(8) 0.0222(6) Uani 1 1 d . . . . .
H00R H 0.780514 0.745260 0.888731 0.027 Uiso 1 1 calc R . . . .
H00S H 0.932078 0.717940 0.887983 0.027 Uiso 1 1 calc R . . . .
C00P C 0.3408(2) 0.11818(11) 0.95358(8) 0.0183(5) Uani 1 1 d . . . . .
C00Q C 0.5928(2) 0.62862(11) 0.69867(8) 0.0208(5) Uani 1 1 d . . . . .
H00O H 0.618368 0.618639 0.734905 0.025 Uiso 1 1 calc R . . . .
H00P H 0.495463 0.638612 0.693783 0.025 Uiso 1 1 calc R . . . .
C00R C 0.1579(2) 0.11499(12) 0.53446(8) 0.0192(5) Uani 1 1 d . . . . .
C00S C 0.1298(2) 0.18845(12) 0.66239(8) 0.0178(5) Uani 1 1 d . . . . .
C00T C 0.4544(2) 0.26056(11) 0.81492(8) 0.0201(5) Uani 1 1 d . . . . .
H00C H 0.483201 0.257787 0.780732 0.024 Uiso 1 1 calc R . . . .
H00D H 0.534262 0.266118 0.839816 0.024 Uiso 1 1 calc R . . . .
C00U C 0.4025(2) 0.11898(11) 0.79814(8) 0.0199(5) Uani 1 1 d . . . . .
H00E H 0.499513 0.108167 0.803728 0.024 Uiso 1 1 calc R . . . .
H00F H 0.378306 0.127105 0.761626 0.024 Uiso 1 1 calc R . . . .
C00V C 0.3565(2) 0.32604(12) 0.81900(8) 0.0225(6) Uani 1 1 d . . . . .
H00G H 0.368342 0.348831 0.853068 0.027 Uiso 1 1 calc R . . . .
H00J H 0.368755 0.366103 0.793875 0.027 Uiso 1 1 calc R . . . .
C00W C 0.0516(2) 0.25977(11) 0.67306(8) 0.0207(5) Uani 1 1 d . . . . .
H00A H -0.028410 0.265666 0.648301 0.025 Uiso 1 1 calc R . . . .
H00B H 0.023442 0.258360 0.707374 0.025 Uiso 1 1 calc R . . . .
C00X C 0.3486(2) 0.04398(11) 0.87230(8) 0.0215(6) Uani 1 1 d . . . . .
H00K H 0.443667 0.031875 0.882738 0.026 Uiso 1 1 calc R . . . .
H00L H 0.293539 0.002022 0.883636 0.026 Uiso 1 1 calc R . . . .
C00Y C 0.6801(2) 0.63649(11) 0.59961(8) 0.0194(5) Uani 1 1 d . . . . .
H00Y H 0.777670 0.626743 0.608660 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.8945(2) 0.62925(11) 0.80407(8) 0.0202(5) Uani 1 1 d . . . . .
H00T H 0.871050 0.620731 0.767557 0.024 Uiso 1 1 calc R . . . .
H00U H 0.991166 0.641049 0.809790 0.024 Uiso 1 1 calc R . . . .
C010 C 0.3732(2) 0.19054(11) 0.82616(8) 0.0171(5) Uani 1 1 d . . . . .
C011 C 0.2373(2) 0.12772(12) 0.98318(8) 0.0242(6) Uani 1 1 d . . . . .
H011 H 0.148697 0.135358 0.967805 0.029 Uiso 1 1 calc R . . . .
C012 C 0.0982(2) 0.11797(11) 0.69080(8) 0.0209(5) Uani 1 1 d . . . . .
H01A H 0.000794 0.108225 0.685359 0.025 Uiso 1 1 calc R . . . .
H01B H 0.122931 0.126383 0.727255 0.025 Uiso 1 1 calc R . . . .
C013 C 0.9515(2) 0.48843(11) 0.82137(8) 0.0216(6) Uani 1 1 d . . . . .
H1 H 0.984272 0.492569 0.787893 0.026 Uiso 1 1 calc R . . . .
H H 1.028999 0.482735 0.847332 0.026 Uiso 1 1 calc R . . . .
C014 C 0.1048(2) 0.17905(12) 0.50924(8) 0.0230(6) Uani 1 1 d . . . . .
H014 H 0.083647 0.222634 0.527838 0.028 Uiso 1 1 calc R . . . .
C015 C 0.1109(2) 0.11657(12) 0.42949(8) 0.0247(6) Uani 1 1 d . . . . .
H015 H 0.093798 0.116869 0.393823 0.030 Uiso 1 1 calc R . . . .
C016 C 0.3255(2) 0.05050(11) 0.81512(8) 0.0207(5) Uani 1 1 d . . . . .
H01I H 0.228883 0.056814 0.804235 0.025 Uiso 1 1 calc R . . . .
H01J H 0.356293 0.003518 0.799534 0.025 Uiso 1 1 calc R . . . .
C017 C 0.6520(2) 0.63735(12) 0.54271(8) 0.0197(5) Uani 1 1 d . . . . .
C018 C 0.4699(2) 0.10846(12) 0.97674(8) 0.0271(6) Uani 1 1 d . . . . .
H018 H 0.541712 0.102829 0.956806 0.033 Uiso 1 1 calc R . . . .
C019 C 0.8881(2) 0.63998(12) 1.06433(8) 0.0251(6) Uani 1 1 d . . . . .
H019 H 0.905681 0.642735 1.099934 0.030 Uiso 1 1 calc R . . . .
C01A C 0.6453(2) 0.42380(12) 0.67313(8) 0.0234(6) Uani 1 1 d . . . . .
H01P H 0.635110 0.382252 0.697422 0.028 Uiso 1 1 calc R . . . .
H01Q H 0.633568 0.402650 0.638597 0.028 Uiso 1 1 calc R . . . .
C01B C 0.8545(2) 0.42173(12) 0.82296(8) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.869866 0.383031 0.797305 0.030 Uiso 1 1 calc R . . . .
HA H 0.864027 0.397415 0.856574 0.030 Uiso 1 1 calc R . . . .
C01C C 0.8151(2) 0.69709(11) 0.82065(8) 0.0214(6) Uani 1 1 d . . . . .
H3 H 0.844589 0.744273 0.804914 0.026 Uiso 1 1 calc R . . . .
HB H 0.718817 0.689734 0.809719 0.026 Uiso 1 1 calc R . . . .
C01D C 0.7477(2) 0.66814(13) 0.98806(8) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.668212 0.690111 0.971736 0.033 Uiso 1 1 calc R . . . .
C01E C 0.1514(2) 0.32370(12) 0.66803(9) 0.0244(6) Uani 1 1 d . . . . .
H01C H 0.141648 0.344652 0.633436 0.029 Uiso 1 1 calc R . . . .
H01D H 0.139461 0.365312 0.692087 0.029 Uiso 1 1 calc R . . . .
C01F C 0.6671(2) 0.69896(11) 0.68311(8) 0.0234(6) Uani 1 1 d . . . . .
H01S H 0.634926 0.744559 0.699891 0.028 Uiso 1 1 calc R . . . .
H01T H 0.763921 0.693311 0.693700 0.028 Uiso 1 1 calc R . . . .
C01G C 0.3915(3) 0.11534(12) 1.05829(9) 0.0263(6) Uani 1 1 d . . . . .
H01K H 0.408539 0.113752 1.093947 0.032 Uiso 1 1 calc R . . . .
C01H C 0.6433(2) 0.70876(12) 0.62625(8) 0.0251(6) Uani 1 1 d . . . . .
H01U H 0.548058 0.720980 0.616270 0.030 Uiso 1 1 calc R . . . .
H01V H 0.697840 0.751673 0.615919 0.030 Uiso 1 1 calc R . . . .
C01I C 0.4948(3) 0.10689(13) 1.02892(8) 0.0300(6) Uani 1 1 d . . . . .
H01N H 0.583529 0.099960 1.044430 0.036 Uiso 1 1 calc R . . . .
C01J C 0.1489(3) 0.04120(12) 0.61683(8) 0.0260(6) Uani 1 1 d . . . . .
H01E H 0.202543 -0.001569 0.605747 0.031 Uiso 1 1 calc R . . . .
H01F H 0.053405 0.029888 0.606578 0.031 Uiso 1 1 calc R . . . .
C01K C 0.7742(3) 0.67286(13) 1.04002(9) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.713727 0.698821 1.058935 0.035 Uiso 1 1 calc R . . . .
C01L C 0.1874(2) 0.05178(13) 0.50636(8) 0.0265(6) Uani 1 1 d . . . . .
H01L H 0.223573 0.007418 0.523007 0.032 Uiso 1 1 calc R . . . .
C01M C 0.0824(2) 0.17989(13) 0.45703(8) 0.0264(6) Uani 1 1 d . . . . .
H01M H 0.047214 0.224287 0.440148 0.032 Uiso 1 1 calc R . . . .
C01N C 0.2632(3) 0.12612(12) 1.03544(9) 0.0292(6) Uani 1 1 d . . . . .
H01O H 0.191895 0.132505 1.055531 0.035 Uiso 1 1 calc R . . . .
C01O C 0.9505(2) 0.59964(13) 0.98413(8) 0.0260(6) Uani 1 1 d . . . . .
H6 H 1.012448 0.575064 0.965142 0.031 Uiso 1 1 calc R . . . .
C01P C 0.6404(2) 0.70461(13) 0.51543(9) 0.0295(6) Uani 1 1 d . . . . .
H01W H 0.646194 0.751981 0.532650 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.6421(2) 0.56886(13) 0.51607(8) 0.0273(6) Uani 1 1 d . . . . .
H01X H 0.650863 0.522092 0.533948 0.033 Uiso 1 1 calc R . . . .
C01R C 0.1645(2) 0.05300(13) 0.45427(9) 0.0289(6) Uani 1 1 d . . . . .
H01R H 0.185813 0.009644 0.435500 0.035 Uiso 1 1 calc R . . . .
C01S C 0.1726(3) 0.04853(12) 0.67408(8) 0.0260(6) Uani 1 1 d . . . . .
H01G H 0.140489 0.002159 0.689991 0.031 Uiso 1 1 calc R . . . .
H01H H 0.269455 0.053959 0.684820 0.031 Uiso 1 1 calc R . . . .
C01T C 0.9762(3) 0.60306(13) 1.03650(8) 0.0300(6) Uani 1 1 d . . . . .
H7 H 1.054335 0.579946 1.053017 0.036 Uiso 1 1 calc R . . . .
C01U C 0.6087(2) 0.63575(13) 0.43733(9) 0.0288(6) Uani 1 1 d . . . . .
H01Y H 0.593476 0.635371 0.401615 0.035 Uiso 1 1 calc R . . . .
C01V C 0.6202(3) 0.70341(13) 0.46317(9) 0.0326(7) Uani 1 1 d . . . . .
H01Z H 0.614358 0.750023 0.445063 0.039 Uiso 1 1 calc R . . . .
C01W C 0.6197(3) 0.56799(13) 0.46408(8) 0.0307(6) Uani 1 1 d . . . . .
H01 H 0.611714 0.520829 0.446639 0.037 Uiso 1 1 calc R . . . .


_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 C00H 1.452(2) . ?
O001 C00S 1.405(2) . ?
O002 C00I 1.457(2) . ?
O002 C010 1.410(2) . ?
O003 C00N 1.407(2) . ?
O003 C00Y 1.455(2) . ?
O004 C00D 1.360(2) . ?
O004 C00K 1.468(3) . ?
O005 C00J 1.363(3) . ?
O005 C010 1.465(3) . ?
O006 C00F 1.361(3) . ?
O006 C00S 1.475(3) . ?
O007 C00G 1.448(2) . ?
O007 C00K 1.410(2) . ?
O008 C00L 1.361(2) . ?
O008 C00N 1.472(3) . ?
O009 C00D 1.208(3) . ?
O00A C00F 1.209(3) . ?
O00B C00J 1.211(3) . ?
O00C C00L 1.201(3) . ?
C00D C01B 1.496(3) . ?
C00E C00G 1.512(3) . ?
C00E C01D 1.387(3) . ?
C00E C01O 1.382(3) . ?
C00F C01E 1.496(3) . ?
C00G C00O 1.526(3) . ?
C00H C00R 1.521(3) . ?
C00H C01J 1.526(3) . ?
C00I C00P 1.508(3) . ?
C00I C00X 1.526(3) . ?
C00J C00V 1.494(3) . ?
C00K C00Z 1.505(3) . ?
C00K C013 1.530(3) . ?
C00L C01A 1.496(3) . ?
C00M C00N 1.525(3) . ?
C00M C01A 1.522(3) . ?
C00N C00Q 1.507(3) . ?
C00O C01C 1.520(3) . ?
C00P C011 1.386(3) . ?
C00P C018 1.386(3) . ?
C00Q C01F 1.526(3) . ?
C00R C014 1.389(3) . ?
C00R C01L 1.391(3) . ?
C00S C00W 1.524(3) . ?
C00S C012 1.505(3) . ?
C00T C00V 1.527(3) . ?
C00T C010 1.526(3) . ?
C00U C010 1.509(3) . ?
C00U C016 1.528(3) . ?
C00W C01E 1.523(3) . ?
C00X C016 1.525(3) . ?
C00Y C017 1.516(3) . ?
C00Y C01H 1.522(3) . ?
C00Z C01C 1.528(3) . ?
C011 C01N 1.393(3) . ?
C012 C01S 1.525(3) . ?
C013 C01B 1.529(3) . ?
C014 C01M 1.389(3) . ?
C015 C01M 1.382(3) . ?
C015 C01R 1.378(3) . ?
C017 C01P 1.387(3) . ?
C017 C01Q 1.396(3) . ?
C018 C01I 1.390(3) . ?
C019 C01K 1.380(3) . ?
C019 C01T 1.381(3) . ?
C01D C01K 1.387(3) . ?
C01F C01H 1.522(3) . ?
C01G C01I 1.379(3) . ?
C01G C01N 1.379(3) . ?
C01J C01S 1.528(3) . ?
C01L C01R 1.386(3) . ?
C01O C01T 1.397(3) . ?
C01P C01V 1.389(3) . ?
C01Q C01W 1.383(3) . ?
C01U C01V 1.373(3) . ?
C01U C01W 1.387(3) . ?

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
C00S O001 C00H 115.90(16) . . ?
C010 O002 C00I 114.89(15) . . ?
C00N O003 C00Y 115.21(16) . . ?
C00D O004 C00K 110.67(16) . . ?
C00J O005 C010 110.40(16) . . ?
C00F O006 C00S 110.41(17) . . ?
C00K O007 C00G 115.57(16) . . ?
C00L O008 C00N 110.61(17) . . ?
O004 C00D C01B 110.56(19) . . ?
O009 C00D O004 120.7(2) . . ?
O009 C00D C01B 128.7(2) . . ?
C01D C00E C00G 119.1(2) . . ?
C01O C00E C00G 122.1(2) . . ?
C01O C00E C01D 118.8(2) . . ?
O006 C00F C01E 110.06(19) . . ?
O00A C00F O006 120.8(2) . . ?
O00A C00F C01E 129.1(2) . . ?
O007 C00G C00E 107.35(17) . . ?
O007 C00G C00O 110.66(17) . . ?
C00E C00G C00O 113.35(17) . . ?
O001 C00H C00R 106.66(17) . . ?
O001 C00H C01J 109.69(17) . . ?
C00R C00H C01J 114.77(18) . . ?
O002 C00I C00P 106.53(17) . . ?
O002 C00I C00X 110.01(17) . . ?
C00P C00I C00X 113.88(17) . . ?
O005 C00J C00V 110.19(19) . . ?
O00B C00J O005 120.7(2) . . ?
O00B C00J C00V 129.1(2) . . ?
O004 C00K C00Z 107.50(17) . . ?
O004 C00K C013 104.52(16) . . ?
O007 C00K O004 108.31(16) . . ?
O007 C00K C00Z 113.31(17) . . ?
O007 C00K C013 106.86(17) . . ?
C00Z C00K C013 115.79(18) . . ?
O008 C00L C01A 109.89(19) . . ?
O00C C00L O008 121.2(2) . . ?
O00C C00L C01A 128.9(2) . . ?
C01A C00M C00N 103.39(17) . . ?
O003 C00N O008 108.37(16) . . ?
O003 C00N C00M 107.44(17) . . ?
O003 C00N C00Q 112.71(17) . . ?
O008 C00N C00M 104.06(16) . . ?
O008 C00N C00Q 107.49(17) . . ?
C00Q C00N C00M 116.20(18) . . ?
C01C C00O C00G 111.17(17) . . ?
C011 C00P C00I 119.9(2) . . ?
C011 C00P C018 119.1(2) . . ?
C018 C00P C00I 121.0(2) . . ?
C00N C00Q C01F 112.26(18) . . ?
C014 C00R C00H 120.89(19) . . ?
C014 C00R C01L 118.6(2) . . ?
C01L C00R C00H 120.5(2) . . ?
O001 C00S O006 108.35(16) . . ?
O001 C00S C00W 107.04(17) . . ?
O001 C00S C012 113.08(17) . . ?
O006 C00S C00W 103.95(16) . . ?
O006 C00S C012 107.73(17) . . ?
C012 C00S C00W 116.10(18) . . ?
C010 C00T C00V 103.26(18) . . ?
C010 C00U C016 112.05(17) . . ?
C00J C00V C00T 103.97(17) . . ?
C01E C00W C00S 103.34(18) . . ?
C016 C00X C00I 110.64(17) . . ?
O003 C00Y C017 106.01(17) . . ?
O003 C00Y C01H 110.14(17) . . ?
C017 C00Y C01H 115.66(18) . . ?
C00K C00Z C01C 112.12(17) . . ?
O002 C010 O005 108.15(16) . . ?
O002 C010 C00T 107.01(17) . . ?
O002 C010 C00U 113.07(16) . . ?
O005 C010 C00T 104.34(16) . . ?
O005 C010 C00U 107.87(18) . . ?
C00U C010 C00T 115.83(18) . . ?
C00P C011 C01N 120.1(2) . . ?
C00S C012 C01S 111.87(18) . . ?
C01B C013 C00K 103.63(18) . . ?
C01M C014 C00R 120.5(2) . . ?
C01R C015 C01M 119.3(2) . . ?
C00X C016 C00U 109.31(18) . . ?
C01P C017 C00Y 122.1(2) . . ?
C01P C017 C01Q 118.0(2) . . ?
C01Q C017 C00Y 119.87(19) . . ?
C00P C018 C01I 120.5(2) . . ?
C01T C019 C01K 119.5(2) . . ?
C00L C01A C00M 104.27(17) . . ?
C00D C01B C013 103.79(17) . . ?
C00O C01C C00Z 109.22(18) . . ?
C01K C01D C00E 120.7(2) . . ?
C00F C01E C00W 103.81(17) . . ?
C01H C01F C00Q 109.65(18) . . ?
C01N C01G C01I 119.4(2) . . ?
C00Y C01H C01F 110.69(18) . . ?
C01G C01I C018 120.4(2) . . ?
C00H C01J C01S 110.74(18) . . ?
C019 C01K C01D 120.3(2) . . ?
C01R C01L C00R 120.5(2) . . ?
C015 C01M C014 120.4(2) . . ?
C01G C01N C011 120.6(2) . . ?
C00E C01O C01T 120.5(2) . . ?
C01V C01P C017 120.7(2) . . ?
C01W C01Q C017 121.1(2) . . ?
C015 C01R C01L 120.6(2) . . ?
C012 C01S C01J 109.48(19) . . ?
C019 C01T C01O 120.1(2) . . ?
C01V C01U C01W 119.1(2) . . ?
C01U C01V C01P 120.9(2) . . ?
C01Q C01W C01U 120.2(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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.757
