# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2293954'
loop_
_audit_author_name
_audit_author_address
'Yan Chen'
;Sun Yat sen University
China
;
_audit_update_record             
;
2023-09-09 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H51 N O9, C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C43 H54 N O10.50'
_chemical_formula_weight         752.87
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0538(3)
_cell_length_b                   12.9279(3)
_cell_length_c                   14.5732(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.0380(10)
_cell_angle_gamma                90
_cell_volume                     1956.48(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5793
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.9225.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28157
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                6733
_reflns_number_total             9629
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.057
_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)+(0.0420P)²+0.2579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1a(0.5)
3.a Free rotating group:
 O1(H1a)
3.b Ternary CH refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00Y(H00Y), C012(H012), C014(H014), C019(H019),
 C01G(H01s)
3.c Secondary CH2 refined with riding coordinates:
 C015(H01a,H01b), C01B(H01i,H01j), C01D(H01k,H01l)
3.d Aromatic/amide H refined with riding coordinates:
 N00B(H00B), C00F(H00F), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010),
 C013(H013), C017(H017)
3.e Idealised Me refined as rotating group:
 C00X(H00c,H00d,H00e), C016(H01c,H01d,H01e), C01A(H01f,H01g,H01h), C01C(H01z,H,
 Ha), C01E(H01m,H01n,H01o), C01F(H01p,H01q,H01r), C01H(H01t,H01u,H01v),
 C01I(H01w,H01x,H01y)
3.f Idealised tetrahedral OH refined as rotating group:
 O005(H005), O007(H007), O009(H009), O00A(H00A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.3612(2) 0.59344(18) 0.46035(18) 0.0294(6) Uani 1 1 d . . . . .
O002 O 0.3754(2) 0.53472(18) 0.19257(17) 0.0267(6) Uani 1 1 d . . . . .
O003 O 0.2873(3) 0.26568(18) 0.4199(2) 0.0326(6) Uani 1 1 d . . . . .
O004 O 0.6382(2) 0.31078(18) 0.69081(17) 0.0298(6) Uani 1 1 d . . . . .
O005 O 0.5199(3) 0.55750(18) 0.72899(19) 0.0358(6) Uani 1 1 d . . . . .
H005 H 0.5315 0.5630 0.7888 0.054 Uiso 1 1 calc GR . . . .
O006 O 0.4560(3) 0.31984(19) 0.79538(19) 0.0333(6) Uani 1 1 d . . . . .
O007 O 0.5495(3) 0.5778(2) 1.07585(19) 0.0411(7) Uani 1 1 d . . . . .
H007 H 0.4975 0.5650 1.1050 0.062 Uiso 1 1 calc GR . . . .
O008 O 0.2933(3) 0.4186(2) 0.7043(2) 0.0394(7) Uani 1 1 d . . . . .
O009 O 0.7448(2) 0.4409(2) 0.79754(19) 0.0377(6) Uani 1 1 d . . . . .
H009 H 0.7447 0.4917 0.7615 0.056 Uiso 1 1 calc GR . . . .
O00A O 0.5638(3) 0.4845(2) 0.9139(2) 0.0434(7) Uani 1 1 d . . . . .
H00A H 0.5568 0.5091 0.9652 0.065 Uiso 1 1 calc GR . . . .
N00B N 0.4884(3) 0.2733(2) 0.5359(2) 0.0282(7) Uani 1 1 d . . . . .
H00B H 0.5059 0.2069 0.5360 0.034 Uiso 1 1 calc R . . . .
C00C C 0.3727(4) 0.3125(3) 0.4828(3) 0.0254(8) Uani 1 1 d . . . . .
C00D C 0.4687(3) 0.4909(3) 0.2737(3) 0.0261(8) Uani 1 1 d . . . . .
C00E C 0.3134(3) 0.5078(2) 0.4417(3) 0.0229(7) Uani 1 1 d . . . . .
C00F C 0.5469(3) 0.5553(3) 0.3444(3) 0.0287(8) Uani 1 1 d . . . . .
H00F H 0.5453 0.6279 0.3342 0.034 Uiso 1 1 calc R . . . .
C00G C 0.2457(3) 0.5020(3) 0.1839(3) 0.0254(7) Uani 1 1 d . . . . .
H00G H 0.2411 0.4249 0.1874 0.030 Uiso 1 1 calc R . . . .
C00H C 0.5813(4) 0.3469(3) 0.5923(3) 0.0266(8) Uani 1 1 d . . . . .
C00I C 0.1962(3) 0.4885(3) 0.3521(3) 0.0247(8) Uani 1 1 d . . . . .
H00I H 0.1936 0.4135 0.3348 0.030 Uiso 1 1 calc R . . . .
C00J C 0.6326(4) 0.4069(3) 0.4477(3) 0.0309(9) Uani 1 1 d . . . . .
C00K C 0.0298(3) 0.6726(3) 0.2721(3) 0.0305(8) Uani 1 1 d . . . . .
C00L C 0.2001(3) 0.5533(3) 0.2635(2) 0.0245(7) Uani 1 1 d . . . . .
H00L H 0.2599 0.6125 0.2909 0.029 Uiso 1 1 calc R . . . .
C00M C 0.1957(4) 0.5552(3) -0.0007(3) 0.0329(9) Uani 1 1 d . . . . .
H00M H 0.2659 0.6081 0.0162 0.039 Uiso 1 1 calc R . . . .
C00N C 0.0343(3) 0.6299(3) 0.3561(3) 0.0293(8) Uani 1 1 d . . . . .
C00O C 0.5111(3) 0.4520(3) 0.7030(3) 0.0264(8) Uani 1 1 d . . . . .
C00P C 0.4990(3) 0.4427(3) 0.5952(2) 0.0230(7) Uani 1 1 d . . . . .
H00P H 0.5374 0.5054 0.5758 0.028 Uiso 1 1 calc R . . . .
C00Q C 0.0674(4) 0.6013(3) 0.2045(3) 0.0285(8) Uani 1 1 d . . . . .
H00Q H 0.0030 0.5439 0.1857 0.034 Uiso 1 1 calc R . . . .
C00R C 0.3651(3) 0.4220(2) 0.5184(2) 0.0228(7) Uani 1 1 d . . . . .
H00R H 0.3041 0.4187 0.5556 0.027 Uiso 1 1 calc R . . . .
C00S C 0.6304(4) 0.3869(3) 0.7588(3) 0.0293(8) Uani 1 1 d . . . . .
C00T C 0.5647(4) 0.3426(3) 0.3696(3) 0.0333(9) Uani 1 1 d . . . . .
H00T H 0.5755 0.2698 0.3761 0.040 Uiso 1 1 calc R . . . .
C00U C 0.0113(4) 0.6805(3) 0.4423(3) 0.0368(9) Uani 1 1 d . . . . .
H00U H 0.0671 0.7432 0.4630 0.044 Uiso 1 1 calc R . . . .
C00V C 0.4056(4) 0.3977(3) 0.7317(3) 0.0299(8) Uani 1 1 d . . . . .
C00W C 0.0867(4) 0.5114(4) 0.4866(3) 0.0419(10) Uani 1 1 d . . . . .
H00W H 0.1164 0.4517 0.5260 0.050 Uiso 1 1 calc R . . . .
C00X C 0.2474(4) 0.4542(3) -0.0282(3) 0.0403(10) Uani 1 1 d . . . . .
H00C H 0.3229 0.4315 0.0264 0.060 Uiso 1 1 calc GR . . . .
H00D H 0.2719 0.4656 -0.0859 0.060 Uiso 1 1 calc GR . . . .
H00E H 0.1805 0.4008 -0.0425 0.060 Uiso 1 1 calc GR . . . .
C00Y C 0.1507(4) 0.5416(3) 0.0868(3) 0.0283(8) Uani 1 1 d . . . . .
H00Y H 0.0803 0.4889 0.0660 0.034 Uiso 1 1 calc R . . . .
C00Z C 0.4819(4) 0.3838(3) 0.2831(3) 0.0311(9) Uani 1 1 d . . . . .
H00Z H 0.4349 0.3397 0.2309 0.037 Uiso 1 1 calc R . . . .
C010 C 0.6278(3) 0.5127(3) 0.4306(3) 0.0306(8) Uani 1 1 d . . . . .
H010 H 0.6816 0.5572 0.4796 0.037 Uiso 1 1 calc R . . . .
C011 C 0.0713(3) 0.5152(3) 0.3793(3) 0.0305(8) Uani 1 1 d . . . . .
C012 C 0.0894(4) 0.6381(3) 0.1121(3) 0.0329(9) Uani 1 1 d . . . . .
H012 H 0.1546 0.6950 0.1296 0.040 Uiso 1 1 calc R . . . .
C013 C 0.5857(4) 0.3236(3) 1.0055(3) 0.0391(10) Uani 1 1 d . . . . .
H013 H 0.4966 0.3087 0.9887 0.047 Uiso 1 1 calc R . . . .
C014 C 0.6269(4) 0.3859(3) 0.9349(3) 0.0360(9) Uani 1 1 d . . . . .
H014 H 0.7221 0.3972 0.9628 0.043 Uiso 1 1 calc R . . . .
C015 C 0.0814(4) 0.5958(3) -0.0870(3) 0.0417(10) Uani 1 1 d . . . . .
H01A H 0.1120 0.6124 -0.1417 0.050 Uiso 1 1 calc R . . . .
H01B H 0.0165 0.5400 -0.1094 0.050 Uiso 1 1 calc R . . . .
C016 C -0.0360(4) 0.4377(3) 0.3266(3) 0.0434(11) Uani 1 1 d . . . . .
H01C H -0.0525 0.4404 0.2561 0.065 Uiso 1 1 calc GR . . . .
H01D H -0.1148 0.4558 0.3394 0.065 Uiso 1 1 calc GR . . . .
H01E H -0.0089 0.3677 0.3507 0.065 Uiso 1 1 calc GR . . . .
C017 C 0.6642(5) 0.2879(3) 1.0891(3) 0.0455(11) Uani 1 1 d . . . . .
H017 H 0.7518 0.3088 1.1091 0.055 Uiso 1 1 calc R . . . .
C018 C 0.0555(4) 0.5977(4) 0.5204(3) 0.0460(11) Uani 1 1 d . . . . .
C019 C 0.5952(4) 0.3304(3) 0.8380(3) 0.0320(9) Uani 1 1 d . . . . .
H019 H 0.6359 0.2603 0.8487 0.038 Uiso 1 1 calc R . . . .
C01A C -0.1290(4) 0.7097(3) 0.4217(3) 0.0428(11) Uani 1 1 d . . . . .
H01F H -0.1546 0.7630 0.3708 0.064 Uiso 1 1 calc GR . . . .
H01G H -0.1394 0.7366 0.4815 0.064 Uiso 1 1 calc GR . . . .
H01H H -0.1834 0.6485 0.3996 0.064 Uiso 1 1 calc GR . . . .
C01B C 0.6895(4) 0.3632(3) 0.5494(3) 0.0333(9) Uani 1 1 d . . . . .
H01I H 0.7547 0.4116 0.5912 0.040 Uiso 1 1 calc R . . . .
H01J H 0.7324 0.2965 0.5474 0.040 Uiso 1 1 calc R . . . .
C01C C 0.6740(4) 0.5952(4) 1.1455(3) 0.0550(13) Uani 1 1 d . . . . .
H01Z H 0.7355 0.6069 1.1115 0.082 Uiso 1 1 calc GR . . . .
H H 0.7006 0.5345 1.1880 0.082 Uiso 1 1 calc GR . . . .
HA H 0.6717 0.6560 1.1849 0.082 Uiso 1 1 calc GR . . . .
C01D C -0.0252(4) 0.6721(3) 0.0249(3) 0.0441(11) Uani 1 1 d . . . . .
H01K H -0.0624 0.7361 0.0413 0.053 Uiso 1 1 calc R . . . .
H01L H -0.0923 0.6177 0.0088 0.053 Uiso 1 1 calc R . . . .
C01E C -0.0008(4) 0.7850(3) 0.2469(3) 0.0394(10) Uani 1 1 d . . . . .
H01M H -0.0880 0.7910 0.1992 0.059 Uiso 1 1 calc GR . . . .
H01N H 0.0612 0.8135 0.2190 0.059 Uiso 1 1 calc GR . . . .
H01O H 0.0047 0.8234 0.3061 0.059 Uiso 1 1 calc GR . . . .
C01F C 0.6251(6) 0.2165(4) 1.1554(3) 0.0608(15) Uani 1 1 d . . . . .
H01P H 0.5322 0.2036 1.1279 0.091 Uiso 1 1 calc GR . . . .
H01Q H 0.6461 0.2484 1.2200 0.091 Uiso 1 1 calc GR . . . .
H01R H 0.6716 0.1508 1.1615 0.091 Uiso 1 1 calc GR . . . .
C01G C 0.0165(5) 0.6916(4) -0.0634(3) 0.0509(12) Uani 1 1 d . . . . .
H01S H 0.0811 0.7490 -0.0463 0.061 Uiso 1 1 calc R . . . .
C01H C -0.0973(6) 0.7258(5) -0.1520(4) 0.081(2) Uani 1 1 d . . . . .
H01T H -0.0661 0.7475 -0.2043 0.122 Uiso 1 1 calc GR . . . .
H01U H -0.1413 0.7838 -0.1336 0.122 Uiso 1 1 calc GR . . . .
H01V H -0.1575 0.6680 -0.1748 0.122 Uiso 1 1 calc GR . . . .
C01I C 0.0569(6) 0.6160(5) 0.6228(4) 0.084(2) Uani 1 1 d . . . . .
H01W H 0.1103 0.6765 0.6504 0.126 Uiso 1 1 calc GR . . . .
H01X H 0.0926 0.5551 0.6631 0.126 Uiso 1 1 calc GR . . . .
H01Y H -0.0311 0.6281 0.6215 0.126 Uiso 1 1 calc GR . . . .
O1 O 0.7836(10) 0.5764(5) 0.6679(6) 0.085(3) Uani 0.5 1 d . . P . .
H1A H 0.8553 0.6111 0.6890 0.128 Uiso 0.5 1 d G . P . .
H1B H 0.7285 0.6144 0.6834 0.128 Uiso 0.5 1 d G . P . .


_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 C00E 1.217(4) . ?
O002 C00D 1.395(4) . ?
O002 C00G 1.459(4) . ?
O003 C00C 1.227(4) . ?
O004 C00H 1.434(4) . ?
O004 C00S 1.420(4) . ?
O005 H005 0.8400 . ?
O005 C00O 1.410(4) . ?
O006 C00V 1.353(4) . ?
O006 C019 1.455(5) . ?
O007 H007 0.8400 . ?
O007 C01C 1.420(5) . ?
O008 C00V 1.197(5) . ?
O009 H009 0.8400 . ?
O009 C00S 1.385(5) . ?
O00A H00A 0.8400 . ?
O00A C014 1.435(4) . ?
N00B H00B 0.8800 . ?
N00B C00C 1.347(5) . ?
N00B C00H 1.434(5) . ?
C00C C00R 1.521(5) . ?
C00D C00F 1.374(5) . ?
C00D C00Z 1.395(5) . ?
C00E C00I 1.513(5) . ?
C00E C00R 1.539(5) . ?
C00F H00F 0.9500 . ?
C00F C010 1.382(5) . ?
C00G H00G 1.0000 . ?
C00G C00L 1.562(5) . ?
C00G C00Y 1.532(5) . ?
C00H C00P 1.547(5) . ?
C00H C01B 1.541(5) . ?
C00I H00I 1.0000 . ?
C00I C00L 1.552(5) . ?
C00I C011 1.598(5) . ?
C00J C00T 1.401(6) . ?
C00J C010 1.389(5) . ?
C00J C01B 1.508(5) . ?
C00K C00N 1.329(5) . ?
C00K C00Q 1.507(5) . ?
C00K C01E 1.508(5) . ?
C00L H00L 1.0000 . ?
C00L C00Q 1.553(5) . ?
C00M H00M 1.0000 . ?
C00M C00X 1.533(5) . ?
C00M C00Y 1.530(5) . ?
C00M C015 1.537(5) . ?
C00N C00U 1.513(5) . ?
C00N C011 1.543(5) . ?
C00O C00P 1.534(5) . ?
C00O C00S 1.541(5) . ?
C00O C00V 1.537(5) . ?
C00P H00P 1.0000 . ?
C00P C00R 1.542(5) . ?
C00Q H00Q 1.0000 . ?
C00Q C012 1.525(5) . ?
C00R H00R 1.0000 . ?
C00S C019 1.524(5) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.386(6) . ?
C00U H00U 1.0000 . ?
C00U C018 1.516(6) . ?
C00U C01A 1.523(5) . ?
C00W H00W 0.9500 . ?
C00W C011 1.515(6) . ?
C00W C018 1.313(6) . ?
C00X H00C 0.9800 . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00Y H00Y 1.0000 . ?
C00Y C012 1.524(5) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C016 1.542(5) . ?
C012 H012 1.0000 . ?
C012 C01D 1.520(6) . ?
C013 H013 0.9500 . ?
C013 C014 1.496(5) . ?
C013 C017 1.313(6) . ?
C014 H014 1.0000 . ?
C014 C019 1.514(5) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01G 1.529(6) . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H017 0.9500 . ?
C017 C01F 1.503(6) . ?
C018 C01I 1.505(6) . ?
C019 H019 1.0000 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01B H01I 0.9900 . ?
C01B H01J 0.9900 . ?
C01C H01Z 0.9800 . ?
C01C H 0.9800 . ?
C01C HA 0.9800 . ?
C01D H01K 0.9900 . ?
C01D H01L 0.9900 . ?
C01D C01G 1.529(6) . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01G H01S 1.0000 . ?
C01G C01H 1.526(6) . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01I H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8700 . ?

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
C00D O002 C00G 112.0(2) . . ?
C00S O004 C00H 111.3(3) . . ?
C00O O005 H005 109.5 . . ?
C00V O006 C019 110.5(3) . . ?
C01C O007 H007 109.5 . . ?
C00S O009 H009 109.5 . . ?
C014 O00A H00A 109.5 . . ?
C00C N00B H00B 122.2 . . ?
C00C N00B C00H 115.7(3) . . ?
C00H N00B H00B 122.2 . . ?
O003 C00C N00B 125.5(3) . . ?
O003 C00C C00R 126.6(3) . . ?
N00B C00C C00R 107.8(3) . . ?
C00F C00D O002 118.8(3) . . ?
C00F C00D C00Z 120.7(4) . . ?
C00Z C00D O002 120.5(3) . . ?
O001 C00E C00I 121.3(3) . . ?
O001 C00E C00R 118.0(3) . . ?
C00I C00E C00R 120.3(3) . . ?
C00D C00F H00F 120.5 . . ?
C00D C00F C010 119.0(4) . . ?
C010 C00F H00F 120.5 . . ?
O002 C00G H00G 110.5 . . ?
O002 C00G C00L 111.7(3) . . ?
O002 C00G C00Y 109.0(3) . . ?
C00L C00G H00G 110.5 . . ?
C00Y C00G H00G 110.5 . . ?
C00Y C00G C00L 104.5(3) . . ?
O004 C00H N00B 109.9(3) . . ?
O004 C00H C00P 107.0(3) . . ?
O004 C00H C01B 108.4(3) . . ?
N00B C00H C00P 103.5(3) . . ?
N00B C00H C01B 111.2(3) . . ?
C01B C00H C00P 116.6(3) . . ?
C00E C00I H00I 108.6 . . ?
C00E C00I C00L 111.7(3) . . ?
C00E C00I C011 107.9(3) . . ?
C00L C00I H00I 108.6 . . ?
C00L C00I C011 111.2(3) . . ?
C011 C00I H00I 108.6 . . ?
C00T C00J C01B 120.2(3) . . ?
C010 C00J C00T 117.5(4) . . ?
C010 C00J C01B 121.5(4) . . ?
C00N C00K C00Q 114.6(3) . . ?
C00N C00K C01E 124.0(3) . . ?
C00Q C00K C01E 121.2(3) . . ?
C00G C00L H00L 106.5 . . ?
C00I C00L C00G 119.8(3) . . ?
C00I C00L H00L 106.5 . . ?
C00I C00L C00Q 112.7(3) . . ?
C00Q C00L C00G 104.0(3) . . ?
C00Q C00L H00L 106.5 . . ?
C00X C00M H00M 108.6 . . ?
C00X C00M C015 110.6(3) . . ?
C00Y C00M H00M 108.6 . . ?
C00Y C00M C00X 112.1(3) . . ?
C00Y C00M C015 108.1(3) . . ?
C015 C00M H00M 108.6 . . ?
C00K C00N C00U 128.4(4) . . ?
C00K C00N C011 121.6(3) . . ?
C00U C00N C011 110.0(3) . . ?
O005 C00O C00P 108.9(3) . . ?
O005 C00O C00S 114.7(3) . . ?
O005 C00O C00V 111.0(3) . . ?
C00P C00O C00S 104.8(3) . . ?
C00P C00O C00V 115.8(3) . . ?
C00V C00O C00S 101.5(3) . . ?
C00H C00P H00P 109.3 . . ?
C00O C00P C00H 104.2(3) . . ?
C00O C00P H00P 109.3 . . ?
C00O C00P C00R 118.8(3) . . ?
C00R C00P C00H 105.6(3) . . ?
C00R C00P H00P 109.3 . . ?
C00K C00Q C00L 107.6(3) . . ?
C00K C00Q H00Q 107.7 . . ?
C00K C00Q C012 123.4(3) . . ?
C00L C00Q H00Q 107.7 . . ?
C012 C00Q C00L 102.0(3) . . ?
C012 C00Q H00Q 107.7 . . ?
C00C C00R C00E 118.2(3) . . ?
C00C C00R C00P 105.0(3) . . ?
C00C C00R H00R 105.8 . . ?
C00E C00R C00P 115.3(3) . . ?
C00E C00R H00R 105.8 . . ?
C00P C00R H00R 105.8 . . ?
O004 C00S C00O 104.8(3) . . ?
O004 C00S C019 106.8(3) . . ?
O009 C00S O004 111.6(3) . . ?
O009 C00S C00O 115.9(3) . . ?
O009 C00S C019 111.5(3) . . ?
C019 C00S C00O 105.5(3) . . ?
C00J C00T H00T 119.5 . . ?
C00Z C00T C00J 121.0(3) . . ?
C00Z C00T H00T 119.5 . . ?
C00N C00U H00U 109.8 . . ?
C00N C00U C018 102.4(3) . . ?
C00N C00U C01A 113.1(3) . . ?
C018 C00U H00U 109.8 . . ?
C018 C00U C01A 111.6(3) . . ?
C01A C00U H00U 109.8 . . ?
O006 C00V C00O 110.7(3) . . ?
O008 C00V O006 122.2(3) . . ?
O008 C00V C00O 127.1(3) . . ?
C011 C00W H00W 122.9 . . ?
C018 C00W H00W 122.9 . . ?
C018 C00W C011 114.1(4) . . ?
C00M C00X H00C 109.5 . . ?
C00M C00X H00D 109.5 . . ?
C00M C00X H00E 109.5 . . ?
H00C C00X H00D 109.5 . . ?
H00C C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
C00G C00Y H00Y 105.5 . . ?
C00M C00Y C00G 119.5(3) . . ?
C00M C00Y H00Y 105.5 . . ?
C012 C00Y C00G 105.7(3) . . ?
C012 C00Y C00M 114.0(3) . . ?
C012 C00Y H00Y 105.5 . . ?
C00D C00Z H00Z 120.5 . . ?
C00T C00Z C00D 119.0(4) . . ?
C00T C00Z H00Z 120.5 . . ?
C00F C010 C00J 121.8(4) . . ?
C00F C010 H010 119.1 . . ?
C00J C010 H010 119.1 . . ?
C00N C011 C00I 109.9(3) . . ?
C00W C011 C00I 116.6(3) . . ?
C00W C011 C00N 100.6(3) . . ?
C00W C011 C016 106.7(3) . . ?
C016 C011 C00I 108.6(3) . . ?
C016 C011 C00N 114.5(3) . . ?
C00Q C012 H012 108.8 . . ?
C00Y C012 C00Q 100.2(3) . . ?
C00Y C012 H012 108.8 . . ?
C01D C012 C00Q 119.3(3) . . ?
C01D C012 C00Y 110.3(3) . . ?
C01D C012 H012 108.8 . . ?
C014 C013 H013 117.7 . . ?
C017 C013 H013 117.7 . . ?
C017 C013 C014 124.6(4) . . ?
O00A C014 C013 112.6(3) . . ?
O00A C014 H014 108.9 . . ?
O00A C014 C019 106.4(3) . . ?
C013 C014 H014 108.9 . . ?
C013 C014 C019 111.0(3) . . ?
C019 C014 H014 108.9 . . ?
C00M C015 H01A 108.7 . . ?
C00M C015 H01B 108.7 . . ?
H01A C015 H01B 107.6 . . ?
C01G C015 C00M 114.2(4) . . ?
C01G C015 H01A 108.7 . . ?
C01G C015 H01B 108.7 . . ?
C011 C016 H01C 109.5 . . ?
C011 C016 H01D 109.5 . . ?
C011 C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C013 C017 H017 117.7 . . ?
C013 C017 C01F 124.6(5) . . ?
C01F C017 H017 117.7 . . ?
C00W C018 C00U 112.1(4) . . ?
C00W C018 C01I 126.2(4) . . ?
C01I C018 C00U 121.6(4) . . ?
O006 C019 C00S 103.2(3) . . ?
O006 C019 C014 108.4(3) . . ?
O006 C019 H019 109.6 . . ?
C00S C019 H019 109.6 . . ?
C014 C019 C00S 116.2(3) . . ?
C014 C019 H019 109.6 . . ?
C00U C01A H01F 109.5 . . ?
C00U C01A H01G 109.5 . . ?
C00U C01A H01H 109.5 . . ?
H01F C01A H01G 109.5 . . ?
H01F C01A H01H 109.5 . . ?
H01G C01A H01H 109.5 . . ?
C00H C01B H01I 109.8 . . ?
C00H C01B H01J 109.8 . . ?
C00J C01B C00H 109.2(3) . . ?
C00J C01B H01I 109.8 . . ?
C00J C01B H01J 109.8 . . ?
H01I C01B H01J 108.3 . . ?
O007 C01C H01Z 109.5 . . ?
O007 C01C H 109.5 . . ?
O007 C01C HA 109.5 . . ?
H01Z C01C H 109.5 . . ?
H01Z C01C HA 109.5 . . ?
H C01C HA 109.5 . . ?
C012 C01D H01K 109.6 . . ?
C012 C01D H01L 109.6 . . ?
C012 C01D C01G 110.3(3) . . ?
H01K C01D H01L 108.1 . . ?
C01G C01D H01K 109.6 . . ?
C01G C01D H01L 109.6 . . ?
C00K C01E H01M 109.5 . . ?
C00K C01E H01N 109.5 . . ?
C00K C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C017 C01F H01P 109.5 . . ?
C017 C01F H01Q 109.5 . . ?
C017 C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C015 C01G H01S 107.9 . . ?
C01D C01G C015 110.8(3) . . ?
C01D C01G H01S 107.9 . . ?
C01H C01G C015 111.0(4) . . ?
C01H C01G C01D 111.1(4) . . ?
C01H C01G H01S 107.9 . . ?
C01G C01H H01T 109.5 . . ?
C01G C01H H01U 109.5 . . ?
C01G C01H H01V 109.5 . . ?
H01T C01H H01U 109.5 . . ?
H01T C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C018 C01I H01W 109.5 . . ?
C018 C01I H01X 109.5 . . ?
C018 C01I H01Y 109.5 . . ?
H01W C01I H01X 109.5 . . ?
H01W C01I H01Y 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H1A O1 H1B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
