# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_OC1
_database_code_depnum_ccdc_archive 'CCDC 2144153'
loop_
_audit_author_name
_audit_author_address
'Lukman Alimi'
;KAUSt
Saudi Arabia
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C36 H40 N6 O6), 0.5(C36 H42 N6 O6), 1.75[CHCl3]'
_chemical_formula_sum            'C75.50 H85.50 Cl10.50 N12 O12'
_chemical_formula_weight         1725.28
_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'
Cl Cl 0.1484 0.1585 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.733(4)
_cell_length_b                   13.433(5)
_cell_length_c                   14.738(5)
_cell_angle_alpha                63.059(8)
_cell_angle_beta                 71.223(9)
_cell_angle_gamma                73.702(9)
_cell_volume                     2100.3(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.8352.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             897
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53661
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                9694
_reflns_number_total             14326
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.528
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 3054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.5(10)
_refine_ls_extinction_coef       0.021(3)
_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   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14326
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      0.971
_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)+(0.1281P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2226
_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
2.a Ternary CH refined with riding coordinates:
 C015(H015), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01V(H01V), C01Z(H01Z), C025(H025), C02E(H02F), C02M(H6)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00X(H00C,H00D), C017(H01A,H01B), C01G(H01C,H01D), C01X(H01E,
 H01F), C023(H02V,H02W), C024(H02X,H02Y), C026(H02A,H02B), C029(H02Z,H),
 C02B(H2,HA), C02D(H02D,H02E), C02F(H02G,H02H), C02H(H3,HB), C02I(H02J,H02K),
 C02K(H02L,H02M), C02L(H5,HC), C02O(H8,HD), C02P(H02N,H02O), C02Q(H9,HE),
 C02R(H02P,H02Q), C02S(H02R,H02S), C02T(H02T,H02U)
2.c Aromatic/amide H refined with riding coordinates:
 N00E(H00E), N00F(H00F), N00G(H00G), N00I(H00I), N00J(H00J), N00K(H00K),
 N00L(H00L), N00M(H00M), N00O(H00O), N00P(H00P), N00S(H00S), N00V(H00V),
 C00Z(H00Z), C010(H010), C018(H018), C1(H1), C01K(H01K), C01W(H01W), C020(H020),
  C027(H027), C028(H028), C02A(H02), C02C(H02C), C02G(H02I), C02J(H4), C02N(H7)
;
_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
O002 O -0.3447(5) -0.0457(5) -0.9414(4) 0.0343(13) Uani 1 1 d . . . . .
O003 O -0.3465(5) -1.1130(5) -0.1187(4) 0.0376(14) Uani 1 1 d . . . . .
O006 O -0.4172(5) -0.6700(5) -0.3686(4) 0.0389(15) Uani 1 1 d . . . . .
O007 O -0.6260(5) -0.1565(5) -0.8827(4) 0.0377(14) Uani 1 1 d . . . . .
O008 O -0.6295(5) -0.9119(5) -0.0590(4) 0.0330(13) Uani 1 1 d . . . . .
O009 O -0.2610(5) -0.3083(5) -0.6210(4) 0.0384(14) Uani 1 1 d . . . . .
O00A O -0.4181(6) -0.4692(5) -0.6628(5) 0.0402(15) Uani 1 1 d . . . . .
O00B O -0.5622(5) -0.0025(4) -0.6328(4) 0.0317(13) Uani 1 1 d . . . . .
O00C O -0.5579(5) -1.0913(5) -0.3391(4) 0.0366(14) Uani 1 1 d . . . . .
O00D O -0.7207(6) -0.2402(5) -0.5257(5) 0.0418(15) Uani 1 1 d . . . . .
N00E N -0.3443(6) -0.3969(6) -0.8693(5) 0.0348(16) Uani 1 1 d . . . . .
H00E H -0.336018 -0.459353 -0.813371 0.042 Uiso 1 1 calc R U . . .
N00F N -0.2072(7) -0.2349(6) -0.9328(6) 0.0405(18) Uani 1 1 d . . . . .
H00F H -0.219829 -0.165505 -0.979501 0.049 Uiso 1 1 calc R U . . .
N00G N -0.3988(6) -0.8538(6) -0.5974(5) 0.0331(16) Uani 1 1 d . . . . .
H00G H -0.328258 -0.847808 -0.608560 0.040 Uiso 1 1 calc R U . . .
O00H O -0.2629(6) -0.8847(6) -0.4786(5) 0.0476(16) Uani 1 1 d . . . . .
N00I N -0.7682(6) -0.0072(6) -0.8106(5) 0.0334(16) Uani 1 1 d . . . . .
H00I H -0.754687 -0.027031 -0.863071 0.040 Uiso 1 1 calc R U . . .
N00J N -0.7649(6) -1.0192(6) -0.0683(5) 0.0306(15) Uani 1 1 d . . . . .
H00J H -0.752774 -1.003422 -0.021039 0.037 Uiso 1 1 calc R U . . .
N00K N -0.6279(6) -1.1894(5) -0.1283(5) 0.0308(15) Uani 1 1 d . . . . .
H00K H -0.636569 -1.190409 -0.184742 0.037 Uiso 1 1 calc R U . . .
N00L N -0.3992(6) -0.2925(6) -0.4446(5) 0.0352(17) Uani 1 1 d . . . . .
H00L H -0.328583 -0.321343 -0.462940 0.042 Uiso 1 1 calc R U . . .
N00M N -0.2076(7) -0.9677(7) -0.1953(6) 0.046(2) Uani 1 1 d . . . . .
H00M H -0.219953 -1.033670 -0.144270 0.055 Uiso 1 1 calc R U . . .
O00N O -0.7191(5) -0.8025(5) -0.3785(4) 0.0387(14) Uani 1 1 d . . . . .
N00O N -0.5828(7) -0.6861(6) -0.5580(5) 0.0418(18) Uani 1 1 d . . . . .
H00O H -0.653271 -0.696235 -0.539051 0.050 Uiso 1 1 calc R U . . .
N00P N -0.6282(7) 0.1189(6) -0.8109(6) 0.0392(18) Uani 1 1 d . . . . .
H00P H -0.636442 0.124971 -0.751890 0.047 Uiso 1 1 calc R U . . .
C00Q C -0.3708(7) -1.0750(6) -0.2044(5) 0.0257(17) Uani 1 1 d . . . . .
C00R C -0.3697(7) -0.0811(6) -0.8435(6) 0.0274(17) Uani 1 1 d . . . . .
N00S N -0.3471(7) -0.7642(6) -0.1921(6) 0.0396(18) Uani 1 1 d . . . . .
H00S H -0.339538 -0.704022 -0.251299 0.048 Uiso 1 1 calc R U . . .
C00T C -0.6070(7) -0.2114(7) -0.7978(6) 0.0309(18) Uani 1 1 d . . . . .
C00U C -0.8843(8) -1.1520(8) 0.0730(7) 0.042(2) Uani 1 1 d . . . . .
H00A H -0.840783 -1.161908 0.122172 0.051 Uiso 1 1 calc R U . . .
H00B H -0.946960 -1.088557 0.072962 0.051 Uiso 1 1 calc R U . . .
N00V N -0.5816(7) -0.4015(6) -0.4064(5) 0.0337(16) Uani 1 1 d . . . . .
H00V H -0.651227 -0.366514 -0.396288 0.040 Uiso 1 1 calc R U . . .
C00W C -0.6600(8) -0.2607(8) -0.5993(7) 0.041(2) Uani 1 1 d . . . . .
C00X C -0.0341(8) -0.8596(9) -0.1002(7) 0.044(2) Uani 1 1 d . . . . .
H00C H 0.006227 -0.812063 -0.170155 0.053 Uiso 1 1 calc R U . . .
H00D H 0.019960 -0.897181 -0.054379 0.053 Uiso 1 1 calc R U . . .
C00Y C -0.5686(7) -0.7365(6) -0.3795(6) 0.0282(17) Uani 1 1 d . . . . .
C00Z C -0.4362(7) -0.3160(7) -0.8682(6) 0.0329(19) Uani 1 1 d . . . . .
H00Z H -0.447763 -0.258029 -0.933578 0.039 Uiso 1 1 calc R U . . .
C010 C -0.5390(7) -1.1596(7) -0.1329(6) 0.0299(18) Uani 1 1 d . . . . .
H010 H -0.523565 -1.178218 -0.067650 0.036 Uiso 1 1 calc R U . . .
C011 C -0.5136(7) -0.7973(7) -0.2132(6) 0.0312(18) Uani 1 1 d . . . . .
C012 C -0.4789(7) -0.0557(7) -0.6797(6) 0.0314(18) Uani 1 1 d . . . . .
C013 C -0.4784(7) -1.0644(7) -0.3260(6) 0.0302(18) Uani 1 1 d . . . . .
C014 C -0.3028(8) -0.9961(7) -0.2926(7) 0.039(2) Uani 1 1 d . . . . .
C015 C -0.7160(8) -1.2222(8) -0.0322(7) 0.039(2) Uani 1 1 d . . . . .
H015 H -0.682125 -1.240033 0.027008 0.047 Uiso 1 1 calc R U . . .
C016 C -0.6096(7) -0.8612(6) -0.1556(6) 0.0285(17) Uani 1 1 d . . . . .
C017 C -0.9306(8) -1.2553(8) 0.1096(7) 0.039(2) Uani 1 1 d . . . . .
H01A H -0.975393 -1.272239 0.182173 0.047 Uiso 1 1 calc R U . . .
H01B H -0.982379 -1.241002 0.065813 0.047 Uiso 1 1 calc R U . . .
C018 C -0.4434(8) -0.9304(7) -0.5101(7) 0.041(2) Uani 1 1 d . . . . .
H018 H -0.506878 -0.953254 -0.511393 0.049 Uiso 1 1 calc R U . . .
C019 C -0.4117(7) -0.9829(7) -0.4160(6) 0.0303(18) Uani 1 1 d . . . . .
C1 C -0.4384(8) -0.8110(7) -0.1566(6) 0.035(2) Uani 1 1 d . . . . .
H1 H -0.454209 -0.859427 -0.084525 0.042 Uiso 1 1 calc R U . . .
C01C C -0.3243(7) -0.2247(7) -0.6716(6) 0.0291(18) Uani 1 1 d . . . . .
C01D C -0.4969(7) -0.7307(7) -0.3264(6) 0.0303(18) Uani 1 1 d . . . . .
C01E C -0.4606(8) -1.1025(7) -0.2223(6) 0.0328(19) Uani 1 1 d . . . . .
C01F C -0.4983(7) -0.3858(7) -0.6740(6) 0.0314(19) Uani 1 1 d . . . . .
C01G C -0.0406(8) -0.3960(7) -1.1074(7) 0.037(2) Uani 1 1 d . . . . .
H01C H 0.005980 -0.369084 -1.179560 0.044 Uiso 1 1 calc R U . . .
H01D H 0.008798 -0.454760 -1.061888 0.044 Uiso 1 1 calc R U . . .
C01H C -0.3035(8) -0.1820(7) -0.7865(6) 0.0350(19) Uani 1 1 d . . . . .
C01J C -0.5151(7) -0.3113(6) -0.7785(6) 0.0265(17) Uani 1 1 d . . . . .
C01K C -0.5354(8) -0.6893(7) -0.4903(6) 0.037(2) Uani 1 1 d . . . . .
H01K H -0.469535 -0.655285 -0.518999 0.044 Uiso 1 1 calc R U . . .
C01L C -0.6769(7) -0.1911(7) -0.7075(6) 0.0291(17) Uani 1 1 d . . . . .
C01M C -0.7168(8) 0.1763(7) -0.8713(6) 0.0325(19) Uani 1 1 d . . . . .
H01M H -0.683467 0.182536 -0.944715 0.039 Uiso 1 1 calc R U . . .
C01N C -0.6757(8) -0.8679(7) -0.2133(7) 0.036(2) Uani 1 1 d . . . . .
C01O C -0.4628(8) -0.0202(7) -0.7905(6) 0.035(2) Uani 1 1 d . . . . .
C01P C -0.2584(7) -0.8112(7) -0.1341(6) 0.0320(18) Uani 1 1 d . . . . .
H01P H -0.292345 -0.860518 -0.061056 0.038 Uiso 1 1 calc R U . . .
C01Q C -0.8083(8) -1.1219(8) -0.0368(7) 0.042(2) Uani 1 1 d . . . . .
H01Q H -0.852517 -1.109726 -0.087065 0.051 Uiso 1 1 calc R U . . .
C01R C -0.8114(9) 0.1146(8) -0.8275(7) 0.044(2) Uani 1 1 d . . . . .
H01R H -0.851701 0.118515 -0.758411 0.053 Uiso 1 1 calc R U . . .
C01S C -0.1633(8) -0.8876(8) -0.1791(7) 0.043(2) Uani 1 1 d . . . . .
H01S H -0.124022 -0.837432 -0.249355 0.052 Uiso 1 1 calc R U . . .
C01T C -0.4105(7) -0.1569(6) -0.6218(5) 0.0249(16) Uani 1 1 d . . . . .
C01U C -0.2555(7) -0.3746(7) -0.9726(6) 0.0341(19) Uani 1 1 d . . . . .
H01U H -0.290018 -0.313851 -1.030740 0.041 Uiso 1 1 calc R U . . .
C01V C -0.5180(9) -0.6654(8) -0.6677(7) 0.047(2) Uani 1 1 d . . . . .
H01V H -0.458495 -0.619874 -0.685787 0.057 Uiso 1 1 calc R U . . .
C01W C -0.5384(8) -0.4158(7) -0.4953(6) 0.039(2) Uani 1 1 d . . . . .
H01W H -0.478036 -0.476896 -0.492972 0.047 Uiso 1 1 calc R U . . .
C01X C -0.5957(10) -0.4833(9) -0.2171(8) 0.053(3) Uani 1 1 d . . . . .
H01E H -0.631568 -0.543884 -0.209898 0.064 Uiso 1 1 calc R U . . .
H01F H -0.655766 -0.421298 -0.207374 0.064 Uiso 1 1 calc R U . . .
C01Y C -0.6599(8) -0.8015(8) -0.3240(7) 0.040(2) Uani 1 1 d . . . . .
C01Z C -0.1612(8) -0.3334(7) -0.9643(7) 0.039(2) Uani 1 1 d . . . . .
H01Z H -0.119591 -0.396072 -0.912482 0.047 Uiso 1 1 calc R U . . .
C020 C -0.2285(7) -0.2568(7) -0.8301(6) 0.0316(18) Uani 1 1 d . . . . .
H020 H -0.191662 -0.325164 -0.785708 0.038 Uiso 1 1 calc R U . . .
C021 C -0.5665(7) -0.3579(7) -0.5866(6) 0.0301(18) Uani 1 1 d . . . . .
C022 C -0.3231(8) -0.9491(7) -0.4002(6) 0.0313(18) Uani 1 1 d . . . . .
C023 C -0.8929(9) 0.1642(8) -0.8975(7) 0.041(2) Uani 1 1 d . . . . .
H02V H -0.956494 0.121296 -0.866248 0.049 Uiso 1 1 calc R U . . .
H02W H -0.855220 0.161729 -0.966800 0.049 Uiso 1 1 calc R U . . .
C024 C -0.0820(8) -0.2920(8) -1.0719(7) 0.040(2) Uani 1 1 d . . . . .
H02X H -0.017099 -0.268224 -1.068380 0.048 Uiso 1 1 calc R U . . .
H02Y H -0.121795 -0.226788 -1.122381 0.048 Uiso 1 1 calc R U . . .
C025 C -0.4651(9) -0.3481(7) -0.3381(7) 0.040(2) Uani 1 1 d . . . . .
H025 H -0.525365 -0.288897 -0.320911 0.048 Uiso 1 1 calc R U . . .
C026 C -0.1312(10) -0.7828(9) -0.0550(8) 0.054(3) Uani 1 1 d . . . . .
H02A H -0.170442 -0.829058 0.016087 0.065 Uiso 1 1 calc R U . . .
H02B H -0.100582 -0.725767 -0.050056 0.065 Uiso 1 1 calc R U . . .
C027 C -0.4456(8) -0.1992(7) -0.5130(6) 0.035(2) Uani 1 1 d . . . . .
H027 H -0.509772 -0.156514 -0.484872 0.042 Uiso 1 1 calc R U . . .
C028 C -0.9347(10) 0.2865(9) -0.9082(9) 0.057(3) Uani 1 1 d . . . . .
H028 H -1.012416 0.316160 -0.893739 0.069 Uiso 1 1 calc R U . . .
C029 C -0.2131(8) -0.4781(7) -0.9946(6) 0.0345(19) Uani 1 1 d . . . . .
H02Z H -0.276294 -0.505828 -0.996481 0.041 Uiso 1 1 calc R U . . .
H H -0.176454 -0.538286 -0.938812 0.041 Uiso 1 1 calc R U . . .
C02A C -0.7500(8) -0.0841(8) -0.7214(7) 0.040(2) Uani 1 1 d . . . . .
H02 H -0.787545 -0.068844 -0.660850 0.048 Uiso 1 1 calc R U . . .
C02B C -0.4574(9) -0.4435(8) -0.1489(7) 0.047(2) Uani 1 1 d . . . . .
H2 H -0.509218 -0.380501 -0.132529 0.057 Uiso 1 1 calc R U . . .
HA H -0.407035 -0.480092 -0.099609 0.057 Uiso 1 1 calc R U . . .
C02C C -0.2274(7) -0.9410(6) -0.2820(6) 0.0267(17) Uani 1 1 d . . . . .
H02C H -0.192213 -0.883380 -0.342080 0.032 Uiso 1 1 calc R U . . .
C02D C -0.5200(9) -0.5751(8) -0.8506(7) 0.046(2) Uani 1 1 d . . . . .
H02D H -0.466047 -0.527292 -0.862767 0.055 Uiso 1 1 calc R U . . .
H02E H -0.567191 -0.531364 -0.902400 0.055 Uiso 1 1 calc R U . . .
C02E C -0.4620(9) -0.7767(8) -0.6783(7) 0.044(2) Uani 1 1 d . . . . .
H02F H -0.522534 -0.815517 -0.670999 0.053 Uiso 1 1 calc R U . . .
C02F C -0.7655(9) -1.3250(8) -0.0066(8) 0.048(2) Uani 1 1 d . . . . .
H02G H -0.704828 -1.389797 -0.007416 0.057 Uiso 1 1 calc R U . . .
H02H H -0.808074 -1.308240 -0.058803 0.057 Uiso 1 1 calc R U . . .
C02G C -0.7433(7) -0.9489(7) -0.1687(7) 0.036(2) Uani 1 1 d . . . . .
H02I H -0.778052 -0.955664 -0.213363 0.043 Uiso 1 1 calc R U . . .
C02H C -0.1246(9) -0.4479(8) -1.1050(7) 0.045(2) Uani 1 1 d . . . . .
H3 H -0.089221 -0.517826 -1.117078 0.054 Uiso 1 1 calc R U . . .
HB H -0.164041 -0.396049 -1.161569 0.054 Uiso 1 1 calc R U . . .
C02I C -0.2138(9) -0.7235(8) -0.1269(8) 0.045(2) Uani 1 1 d . . . . .
H02J H -0.276578 -0.674768 -0.098671 0.054 Uiso 1 1 calc R U . . .
H02K H -0.175208 -0.675198 -0.197327 0.054 Uiso 1 1 calc R U . . .
C02J C -0.5389(8) 0.0601(7) -0.8453(6) 0.036(2) Uani 1 1 d . . . . .
H4 H -0.524039 0.074128 -0.917107 0.043 Uiso 1 1 calc R U . . .
C02K C -0.5953(10) -0.5997(9) -0.7409(7) 0.053(3) Uani 1 1 d . . . . .
H02L H -0.634053 -0.528362 -0.732445 0.064 Uiso 1 1 calc R U . . .
H02M H -0.652486 -0.644575 -0.727592 0.064 Uiso 1 1 calc R U . . .
C02L C -0.3880(8) -0.3966(8) -0.2584(6) 0.038(2) Uani 1 1 d . . . . .
H5 H -0.328455 -0.457054 -0.272134 0.045 Uiso 1 1 calc R U . . .
HC H -0.351544 -0.335878 -0.266897 0.045 Uiso 1 1 calc R U . . .
C02M C -0.5208(8) -0.4402(8) -0.3234(7) 0.039(2) Uani 1 1 d . . . . .
H6 H -0.460477 -0.504393 -0.330119 0.047 Uiso 1 1 calc R U . . .
C02N C -0.8390(12) 0.3610(10) -0.9454(9) 0.068(3) Uani 1 1 d . . . . .
H7 H -0.833091 0.432069 -1.003026 0.082 Uiso 1 1 calc R U . . .
C02O C -0.5265(9) -0.5305(8) -0.1325(7) 0.041(2) Uani 1 1 d . . . . .
H8 H -0.578114 -0.550537 -0.062499 0.049 Uiso 1 1 calc R U . . .
HD H -0.475050 -0.600260 -0.135099 0.049 Uiso 1 1 calc R U . . .
C02P C -0.0752(9) -0.9476(8) -0.1094(7) 0.043(2) Uani 1 1 d . . . . .
H02N H -0.110315 -0.999518 -0.039229 0.052 Uiso 1 1 calc R U . . .
H02O H -0.011503 -0.992428 -0.141384 0.052 Uiso 1 1 calc R U . . .
C02Q C -0.7593(10) 0.2986(9) -0.8730(8) 0.056(3) Uani 1 1 d . . . . .
H9 H -0.798429 0.294311 -0.801678 0.067 Uiso 1 1 calc R U . . .
HE H -0.694888 0.339080 -0.897841 0.067 Uiso 1 1 calc R U . . .
C02R C -0.3865(10) -0.7564(9) -0.7837(7) 0.050(3) Uani 1 1 d . . . . .
H02P H -0.351990 -0.829678 -0.789716 0.060 Uiso 1 1 calc R U . . .
H02Q H -0.325425 -0.717888 -0.793451 0.060 Uiso 1 1 calc R U . . .
C02S C -0.4536(8) -0.6827(7) -0.8689(6) 0.036(2) Uani 1 1 d . . . . .
H02R H -0.506266 -0.726207 -0.866680 0.043 Uiso 1 1 calc R U . . .
H02S H -0.401510 -0.661080 -0.938723 0.043 Uiso 1 1 calc R U . . .
C02T C -0.8474(11) -1.3547(11) 0.1077(9) 0.066(3) Uani 1 1 d . . . . .
H02T H -0.885753 -1.417944 0.125205 0.079 Uiso 1 1 calc R U . . .
H02U H -0.803124 -1.378408 0.160442 0.079 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
O002 C00R 1.256(9) . ?
O003 C00Q 1.237(9) . ?
O006 C01D 1.296(11) . ?
O007 C00T 1.194(10) . ?
O008 C016 1.241(9) . ?
O009 C01C 1.259(10) . ?
O00A C01F 1.275(11) . ?
O00B C012 1.289(10) . ?
O00C C013 1.259(10) . ?
O00D C00W 1.209(11) . ?
N00E H00E 0.8800 . ?
N00E C00Z 1.357(11) . ?
N00E C01U 1.534(11) . ?
N00F H00F 0.8800 . ?
N00F C01Z 1.502(11) . ?
N00F C020 1.352(10) . ?
N00G H00G 0.8800 . ?
N00G C018 1.302(11) . ?
N00G C02E 1.473(11) . ?
O00H C022 1.252(11) . ?
N00I H00I 0.8800 . ?
N00I C01R 1.502(11) . ?
N00I C02A 1.296(11) . ?
N00J H00J 0.8800 . ?
N00J C01Q 1.451(12) . ?
N00J C02G 1.332(11) . ?
N00K H00K 0.8800 . ?
N00K C010 1.276(11) . ?
N00K C015 1.466(12) . ?
N00L H00L 0.8800 . ?
N00L C025 1.472(12) . ?
N00L C027 1.327(11) . ?
N00M H00M 0.8800 . ?
N00M C01S 1.480(12) . ?
N00M C02C 1.251(10) . ?
O00N C01Y 1.273(11) . ?
N00O H00O 0.8800 . ?
N00O C01K 1.302(11) . ?
N00O C01V 1.495(12) . ?
N00P H00P 0.8800 . ?
N00P C01M 1.482(10) . ?
N00P C02J 1.288(12) . ?
C00Q C014 1.451(12) . ?
C00Q C01E 1.426(12) . ?
C00R C01H 1.426(11) . ?
C00R C01O 1.457(12) . ?
N00S H00S 0.8800 . ?
N00S C1 1.319(12) . ?
N00S C01P 1.462(11) . ?
C00T C01J 1.496(11) . ?
C00T C01L 1.437(11) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C017 1.462(13) . ?
C00U C01Q 1.529(13) . ?
N00V H00V 0.8800 . ?
N00V C01W 1.327(11) . ?
N00V C02M 1.473(10) . ?
C00W C01L 1.491(11) . ?
C00W C021 1.486(13) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C026 1.555(15) . ?
C00X C02P 1.492(13) . ?
C00Y C01D 1.417(11) . ?
C00Y C01K 1.419(11) . ?
C00Y C01Y 1.446(13) . ?
C00Z H00Z 0.9500 . ?
C00Z C01J 1.395(11) . ?
C010 H010 0.9500 . ?
C010 C01E 1.409(12) . ?
C011 C016 1.487(12) . ?
C011 C1 1.386(11) . ?
C011 C01D 1.469(11) . ?
C012 C01O 1.440(11) . ?
C012 C01T 1.448(11) . ?
C013 C019 1.469(12) . ?
C013 C01E 1.448(10) . ?
C014 C022 1.498(11) . ?
C014 C02C 1.447(12) . ?
C015 H015 1.0000 . ?
C015 C01Q 1.510(13) . ?
C015 C02F 1.519(13) . ?
C016 C01N 1.418(11) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C02T 1.458(16) . ?
C018 H018 0.9500 . ?
C018 C019 1.378(11) . ?
C019 C022 1.445(12) . ?
C1 H1 0.9500 . ?
C01C C01H 1.477(10) . ?
C01C C01T 1.450(11) . ?
C01F C01J 1.454(10) . ?
C01F C021 1.445(11) . ?
C01G H01C 0.9900 . ?
C01G H01D 0.9900 . ?
C01G C024 1.604(11) . ?
C01G C02H 1.415(14) . ?
C01H C020 1.410(12) . ?
C01K H01K 0.9500 . ?
C01L C02A 1.443(12) . ?
C01M H01M 1.0000 . ?
C01M C01R 1.459(13) . ?
C01M C02Q 1.570(13) . ?
C01N C01Y 1.439(12) . ?
C01N C02G 1.368(13) . ?
C01O C02J 1.372(12) . ?
C01P H01P 1.0000 . ?
C01P C01S 1.537(12) . ?
C01P C02I 1.499(12) . ?
C01Q H01Q 1.0000 . ?
C01R H01R 1.0000 . ?
C01R C023 1.505(12) . ?
C01S H01S 1.0000 . ?
C01S C02P 1.565(12) . ?
C01T C027 1.396(11) . ?
C01U H01U 1.0000 . ?
C01U C01Z 1.515(12) . ?
C01U C029 1.484(11) . ?
C01V H01V 1.0000 . ?
C01V C02E 1.520(13) . ?
C01V C02K 1.499(14) . ?
C01W H01W 0.9500 . ?
C01W C021 1.323(11) . ?
C01X H01E 0.9900 . ?
C01X H01F 0.9900 . ?
C01X C02M 1.491(14) . ?
C01X C02O 1.553(13) . ?
C01Z H01Z 1.0000 . ?
C01Z C024 1.525(13) . ?
C020 H020 0.9500 . ?
C023 H02V 0.9900 . ?
C023 H02W 0.9900 . ?
C023 C028 1.529(14) . ?
C024 H02X 0.9900 . ?
C024 H02Y 0.9900 . ?
C025 H025 1.0000 . ?
C025 C02L 1.568(11) . ?
C025 C02M 1.494(13) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02I 1.532(13) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02N 1.596(18) . ?
C029 H02Z 0.9900 . ?
C029 H 0.9900 . ?
C029 C02H 1.600(12) . ?
C02A H02 0.9500 . ?
C02B H2 0.9900 . ?
C02B HA 0.9900 . ?
C02B C02L 1.501(13) . ?
C02B C02O 1.543(13) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9900 . ?
C02D H02E 0.9900 . ?
C02D C02K 1.528(14) . ?
C02D C02S 1.550(13) . ?
C02E H02F 1.0000 . ?
C02E C02R 1.488(13) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02F C02T 1.606(15) . ?
C02G H02I 0.9500 . ?
C02H H3 0.9900 . ?
C02H HB 0.9900 . ?
C02I H02J 0.9900 . ?
C02I H02K 0.9900 . ?
C02J H4 0.9500 . ?
C02K H02L 0.9900 . ?
C02K H02M 0.9900 . ?
C02L H5 0.9900 . ?
C02L HC 0.9900 . ?
C02M H6 1.0000 . ?
C02N H7 0.9500 . ?
C02N C02Q 1.510(15) . ?
C02O H8 0.9900 . ?
C02O HD 0.9900 . ?
C02P H02N 0.9900 . ?
C02P H02O 0.9900 . ?
C02Q H9 0.9900 . ?
C02Q HE 0.9900 . ?
C02R H02P 0.9900 . ?
C02R H02Q 0.9900 . ?
C02R C02S 1.542(13) . ?
C02S H02R 0.9900 . ?
C02S H02S 0.9900 . ?
C02T H02T 0.9900 . ?
C02T H02U 0.9900 . ?

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
C00Z N00E H00E 121.5 . . ?
C00Z N00E C01U 116.9(7) . . ?
C01U N00E H00E 121.5 . . ?
C01Z N00F H00F 121.2 . . ?
C020 N00F H00F 121.2 . . ?
C020 N00F C01Z 117.5(7) . . ?
C018 N00G H00G 118.7 . . ?
C018 N00G C02E 122.5(8) . . ?
C02E N00G H00G 118.7 . . ?
C01R N00I H00I 118.9 . . ?
C02A N00I H00I 118.9 . . ?
C02A N00I C01R 122.3(7) . . ?
C01Q N00J H00J 120.0 . . ?
C02G N00J H00J 120.0 . . ?
C02G N00J C01Q 120.0(7) . . ?
C010 N00K H00K 118.9 . . ?
C010 N00K C015 122.3(7) . . ?
C015 N00K H00K 118.9 . . ?
C025 N00L H00L 119.8 . . ?
C027 N00L H00L 119.8 . . ?
C027 N00L C025 120.4(8) . . ?
C01S N00M H00M 120.2 . . ?
C02C N00M H00M 120.2 . . ?
C02C N00M C01S 119.6(8) . . ?
C01K N00O H00O 119.9 . . ?
C01K N00O C01V 120.3(9) . . ?
C01V N00O H00O 119.9 . . ?
C01M N00P H00P 120.2 . . ?
C02J N00P H00P 120.2 . . ?
C02J N00P C01M 119.6(7) . . ?
O003 C00Q C014 117.1(7) . . ?
O003 C00Q C01E 124.9(8) . . ?
C01E C00Q C014 118.1(7) . . ?
O002 C00R C01H 117.8(7) . . ?
O002 C00R C01O 120.7(7) . . ?
C01H C00R C01O 121.4(7) . . ?
C1 N00S H00S 119.6 . . ?
C1 N00S C01P 120.7(7) . . ?
C01P N00S H00S 119.6 . . ?
O007 C00T C01J 121.5(7) . . ?
O007 C00T C01L 121.8(8) . . ?
C01L C00T C01J 116.4(7) . . ?
H00A C00U H00B 107.8 . . ?
C017 C00U H00A 109.1 . . ?
C017 C00U H00B 109.1 . . ?
C017 C00U C01Q 112.5(8) . . ?
C01Q C00U H00A 109.1 . . ?
C01Q C00U H00B 109.1 . . ?
C01W N00V H00V 117.8 . . ?
C01W N00V C02M 124.5(8) . . ?
C02M N00V H00V 117.8 . . ?
O00D C00W C01L 121.6(8) . . ?
O00D C00W C021 122.0(8) . . ?
C021 C00W C01L 116.4(7) . . ?
H00C C00X H00D 107.9 . . ?
C026 C00X H00C 109.1 . . ?
C026 C00X H00D 109.1 . . ?
C02P C00X H00C 109.1 . . ?
C02P C00X H00D 109.1 . . ?
C02P C00X C026 112.4(8) . . ?
C01D C00Y C01K 115.8(8) . . ?
C01D C00Y C01Y 121.5(7) . . ?
C01K C00Y C01Y 122.0(7) . . ?
N00E C00Z H00Z 117.5 . . ?
N00E C00Z C01J 125.0(7) . . ?
C01J C00Z H00Z 117.5 . . ?
N00K C010 H010 115.8 . . ?
N00K C010 C01E 128.4(7) . . ?
C01E C010 H010 115.8 . . ?
C1 C011 C016 117.0(7) . . ?
C1 C011 C01D 122.8(8) . . ?
C01D C011 C016 120.1(7) . . ?
O00B C012 C01O 118.4(7) . . ?
O00B C012 C01T 121.4(7) . . ?
C01O C012 C01T 119.8(7) . . ?
O00C C013 C019 119.0(7) . . ?
O00C C013 C01E 120.8(8) . . ?
C01E C013 C019 119.9(7) . . ?
C00Q C014 C022 120.9(8) . . ?
C02C C014 C00Q 123.5(7) . . ?
C02C C014 C022 114.6(8) . . ?
N00K C015 H015 107.2 . . ?
N00K C015 C01Q 108.9(7) . . ?
N00K C015 C02F 116.0(7) . . ?
C01Q C015 H015 107.2 . . ?
C01Q C015 C02F 110.0(8) . . ?
C02F C015 H015 107.2 . . ?
O008 C016 C011 121.0(7) . . ?
O008 C016 C01N 120.0(8) . . ?
C01N C016 C011 118.9(7) . . ?
C00U C017 H01A 108.5 . . ?
C00U C017 H01B 108.5 . . ?
H01A C017 H01B 107.5 . . ?
C02T C017 C00U 115.1(9) . . ?
C02T C017 H01A 108.5 . . ?
C02T C017 H01B 108.5 . . ?
N00G C018 H018 115.4 . . ?
N00G C018 C019 129.2(9) . . ?
C019 C018 H018 115.4 . . ?
C018 C019 C013 119.4(8) . . ?
C018 C019 C022 121.2(8) . . ?
C022 C019 C013 118.9(7) . . ?
N00S C1 C011 127.1(8) . . ?
N00S C1 H1 116.5 . . ?
C011 C1 H1 116.5 . . ?
O009 C01C C01H 121.4(8) . . ?
O009 C01C C01T 121.2(7) . . ?
C01T C01C C01H 116.8(7) . . ?
O006 C01D C00Y 125.8(7) . . ?
O006 C01D C011 115.9(7) . . ?
C00Y C01D C011 118.3(8) . . ?
C00Q C01E C013 122.5(8) . . ?
C010 C01E C00Q 116.5(7) . . ?
C010 C01E C013 120.7(8) . . ?
O00A C01F C01J 119.1(7) . . ?
O00A C01F C021 121.5(7) . . ?
C021 C01F C01J 119.2(8) . . ?
H01C C01G H01D 107.3 . . ?
C024 C01G H01C 108.0 . . ?
C024 C01G H01D 108.0 . . ?
C02H C01G H01C 108.0 . . ?
C02H C01G H01D 108.0 . . ?
C02H C01G C024 117.1(8) . . ?
C00R C01H C01C 120.6(7) . . ?
C020 C01H C00R 123.9(7) . . ?
C020 C01H C01C 114.7(7) . . ?
C00Z C01J C00T 114.7(7) . . ?
C00Z C01J C01F 122.2(7) . . ?
C01F C01J C00T 122.2(7) . . ?
N00O C01K C00Y 128.9(9) . . ?
N00O C01K H01K 115.5 . . ?
C00Y C01K H01K 115.5 . . ?
C00T C01L C00W 123.9(7) . . ?
C00T C01L C02A 119.5(7) . . ?
C02A C01L C00W 114.9(7) . . ?
N00P C01M H01M 108.7 . . ?
N00P C01M C02Q 109.0(7) . . ?
C01R C01M N00P 112.3(7) . . ?
C01R C01M H01M 108.7 . . ?
C01R C01M C02Q 109.5(8) . . ?
C02Q C01M H01M 108.7 . . ?
C016 C01N C01Y 120.4(8) . . ?
C02G C01N C016 120.8(8) . . ?
C02G C01N C01Y 118.2(8) . . ?
C012 C01O C00R 118.5(7) . . ?
C02J C01O C00R 119.0(7) . . ?
C02J C01O C012 122.1(8) . . ?
N00S C01P H01P 106.9 . . ?
N00S C01P C01S 110.6(6) . . ?
N00S C01P C02I 113.7(7) . . ?
C01S C01P H01P 106.9 . . ?
C02I C01P H01P 106.9 . . ?
C02I C01P C01S 111.4(8) . . ?
N00J C01Q C00U 109.8(7) . . ?
N00J C01Q C015 112.3(8) . . ?
N00J C01Q H01Q 109.3 . . ?
C00U C01Q H01Q 109.3 . . ?
C015 C01Q C00U 106.6(7) . . ?
C015 C01Q H01Q 109.3 . . ?
N00I C01R H01R 108.6 . . ?
N00I C01R C023 109.7(7) . . ?
C01M C01R N00I 109.3(8) . . ?
C01M C01R H01R 108.6 . . ?
C01M C01R C023 111.8(8) . . ?
C023 C01R H01R 108.6 . . ?
N00M C01S C01P 111.7(8) . . ?
N00M C01S H01S 107.2 . . ?
N00M C01S C02P 113.1(7) . . ?
C01P C01S H01S 107.2 . . ?
C01P C01S C02P 110.2(7) . . ?
C02P C01S H01S 107.2 . . ?
C012 C01T C01C 122.3(6) . . ?
C027 C01T C012 116.5(7) . . ?
C027 C01T C01C 120.0(7) . . ?
N00E C01U H01U 109.0 . . ?
C01Z C01U N00E 107.7(6) . . ?
C01Z C01U H01U 109.0 . . ?
C029 C01U N00E 111.2(7) . . ?
C029 C01U H01U 109.0 . . ?
C029 C01U C01Z 111.0(7) . . ?
N00O C01V H01V 108.8 . . ?
N00O C01V C02E 110.5(8) . . ?
N00O C01V C02K 109.5(9) . . ?
C02E C01V H01V 108.8 . . ?
C02K C01V H01V 108.8 . . ?
C02K C01V C02E 110.4(8) . . ?
N00V C01W H01W 115.1 . . ?
C021 C01W N00V 129.9(9) . . ?
C021 C01W H01W 115.1 . . ?
H01E C01X H01F 108.2 . . ?
C02M C01X H01E 109.7 . . ?
C02M C01X H01F 109.7 . . ?
C02M C01X C02O 110.0(9) . . ?
C02O C01X H01E 109.7 . . ?
C02O C01X H01F 109.7 . . ?
O00N C01Y C00Y 117.0(7) . . ?
O00N C01Y C01N 122.6(9) . . ?
C01N C01Y C00Y 120.3(8) . . ?
N00F C01Z C01U 110.2(7) . . ?
N00F C01Z H01Z 110.2 . . ?
N00F C01Z C024 107.6(7) . . ?
C01U C01Z H01Z 110.2 . . ?
C01U C01Z C024 108.4(7) . . ?
C024 C01Z H01Z 110.2 . . ?
N00F C020 C01H 122.4(8) . . ?
N00F C020 H020 118.8 . . ?
C01H C020 H020 118.8 . . ?
C01F C021 C00W 121.7(7) . . ?
C01W C021 C00W 119.8(8) . . ?
C01W C021 C01F 118.3(8) . . ?
O00H C022 C014 122.5(8) . . ?
O00H C022 C019 118.1(7) . . ?
C019 C022 C014 119.4(8) . . ?
C01R C023 H02V 110.5 . . ?
C01R C023 H02W 110.5 . . ?
C01R C023 C028 106.3(7) . . ?
H02V C023 H02W 108.7 . . ?
C028 C023 H02V 110.5 . . ?
C028 C023 H02W 110.5 . . ?
C01G C024 H02X 110.4 . . ?
C01G C024 H02Y 110.4 . . ?
C01Z C024 C01G 106.7(7) . . ?
C01Z C024 H02X 110.4 . . ?
C01Z C024 H02Y 110.4 . . ?
H02X C024 H02Y 108.6 . . ?
N00L C025 H025 107.6 . . ?
N00L C025 C02L 109.5(8) . . ?
N00L C025 C02M 115.0(7) . . ?
C02L C025 H025 107.6 . . ?
C02M C025 H025 107.6 . . ?
C02M C025 C02L 109.1(7) . . ?
C00X C026 H02A 109.9 . . ?
C00X C026 H02B 109.9 . . ?
H02A C026 H02B 108.3 . . ?
C02I C026 C00X 109.0(8) . . ?
C02I C026 H02A 109.9 . . ?
C02I C026 H02B 109.9 . . ?
N00L C027 C01T 127.1(8) . . ?
N00L C027 H027 116.4 . . ?
C01T C027 H027 116.4 . . ?
C023 C028 H028 122.3 . . ?
C023 C028 C02N 115.4(10) . . ?
C02N C028 H028 122.3 . . ?
C01U C029 H02Z 110.0 . . ?
C01U C029 H 110.0 . . ?
C01U C029 C02H 108.6(7) . . ?
H02Z C029 H 108.3 . . ?
C02H C029 H02Z 110.0 . . ?
C02H C029 H 110.0 . . ?
N00I C02A C01L 124.6(8) . . ?
N00I C02A H02 117.7 . . ?
C01L C02A H02 117.7 . . ?
H2 C02B HA 107.8 . . ?
C02L C02B H2 109.0 . . ?
C02L C02B HA 109.0 . . ?
C02L C02B C02O 112.9(8) . . ?
C02O C02B H2 109.0 . . ?
C02O C02B HA 109.0 . . ?
N00M C02C C014 121.4(8) . . ?
N00M C02C H02C 119.3 . . ?
C014 C02C H02C 119.3 . . ?
H02D C02D H02E 107.7 . . ?
C02K C02D H02D 108.8 . . ?
C02K C02D H02E 108.8 . . ?
C02K C02D C02S 113.8(8) . . ?
C02S C02D H02D 108.8 . . ?
C02S C02D H02E 108.8 . . ?
N00G C02E C01V 113.4(7) . . ?
N00G C02E H02F 107.6 . . ?
N00G C02E C02R 109.6(8) . . ?
C01V C02E H02F 107.6 . . ?
C02R C02E C01V 110.7(8) . . ?
C02R C02E H02F 107.6 . . ?
C015 C02F H02G 110.2 . . ?
C015 C02F H02H 110.2 . . ?
C015 C02F C02T 107.3(8) . . ?
H02G C02F H02H 108.5 . . ?
C02T C02F H02G 110.2 . . ?
C02T C02F H02H 110.2 . . ?
N00J C02G C01N 126.0(8) . . ?
N00J C02G H02I 117.0 . . ?
C01N C02G H02I 117.0 . . ?
C01G C02H C029 110.5(7) . . ?
C01G C02H H3 109.5 . . ?
C01G C02H HB 109.5 . . ?
C029 C02H H3 109.5 . . ?
C029 C02H HB 109.5 . . ?
H3 C02H HB 108.1 . . ?
C01P C02I C026 109.1(8) . . ?
C01P C02I H02J 109.9 . . ?
C01P C02I H02K 109.9 . . ?
C026 C02I H02J 109.9 . . ?
C026 C02I H02K 109.9 . . ?
H02J C02I H02K 108.3 . . ?
N00P C02J C01O 127.8(8) . . ?
N00P C02J H4 116.1 . . ?
C01O C02J H4 116.1 . . ?
C01V C02K C02D 105.4(9) . . ?
C01V C02K H02L 110.7 . . ?
C01V C02K H02M 110.7 . . ?
C02D C02K H02L 110.7 . . ?
C02D C02K H02M 110.7 . . ?
H02L C02K H02M 108.8 . . ?
C025 C02L H5 109.7 . . ?
C025 C02L HC 109.7 . . ?
C02B C02L C025 109.7(8) . . ?
C02B C02L H5 109.7 . . ?
C02B C02L HC 109.7 . . ?
H5 C02L HC 108.2 . . ?
N00V C02M C01X 111.9(8) . . ?
N00V C02M C025 110.4(7) . . ?
N00V C02M H6 107.6 . . ?
C01X C02M C025 111.6(7) . . ?
C01X C02M H6 107.6 . . ?
C025 C02M H6 107.6 . . ?
C028 C02N H7 126.0 . . ?
C02Q C02N C028 107.9(9) . . ?
C02Q C02N H7 126.0 . . ?
C01X C02O H8 109.3 . . ?
C01X C02O HD 109.3 . . ?
C02B C02O C01X 111.5(8) . . ?
C02B C02O H8 109.3 . . ?
C02B C02O HD 109.3 . . ?
H8 C02O HD 108.0 . . ?
C00X C02P C01S 108.8(8) . . ?
C00X C02P H02N 109.9 . . ?
C00X C02P H02O 109.9 . . ?
C01S C02P H02N 109.9 . . ?
C01S C02P H02O 109.9 . . ?
H02N C02P H02O 108.3 . . ?
C01M C02Q H9 110.0 . . ?
C01M C02Q HE 110.0 . . ?
C02N C02Q C01M 108.4(8) . . ?
C02N C02Q H9 110.0 . . ?
C02N C02Q HE 110.0 . . ?
H9 C02Q HE 108.4 . . ?
C02E C02R H02P 109.6 . . ?
C02E C02R H02Q 109.6 . . ?
C02E C02R C02S 110.1(9) . . ?
H02P C02R H02Q 108.2 . . ?
C02S C02R H02P 109.6 . . ?
C02S C02R H02Q 109.6 . . ?
C02D C02S H02R 109.8 . . ?
C02D C02S H02S 109.8 . . ?
C02R C02S C02D 109.5(7) . . ?
C02R C02S H02R 109.8 . . ?
C02R C02S H02S 109.8 . . ?
H02R C02S H02S 108.2 . . ?
C017 C02T C02F 109.4(9) . . ?
C017 C02T H02T 109.8 . . ?
C017 C02T H02U 109.8 . . ?
C02F C02T H02T 109.8 . . ?
C02F C02T H02U 109.8 . . ?
H02T C02T H02U 108.2 . . ?

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
O002 C00R C01H C01C 176.5(7) . . . . ?
O002 C00R C01H C020 -14.0(12) . . . . ?
O002 C00R C01O C012 -172.0(7) . . . . ?
O002 C00R C01O C02J 15.1(12) . . . . ?
O003 C00Q C014 C022 177.6(7) . . . . ?
O003 C00Q C014 C02C -14.5(12) . . . . ?
O003 C00Q C01E C010 12.5(12) . . . . ?
O003 C00Q C01E C013 -173.7(8) . . . . ?
O007 C00T C01J C00Z 16.9(11) . . . . ?
O007 C00T C01J C01F -173.6(8) . . . . ?
O007 C00T C01L C00W 177.0(8) . . . . ?
O007 C00T C01L C02A -18.8(12) . . . . ?
O008 C016 C01N C01Y 174.4(8) . . . . ?
O008 C016 C01N C02G -15.4(12) . . . . ?
O009 C01C C01H C00R -174.2(8) . . . . ?
O009 C01C C01H C020 15.5(12) . . . . ?
O009 C01C C01T C012 175.4(8) . . . . ?
O009 C01C C01T C027 -17.4(12) . . . . ?
O00A C01F C01J C00T -179.7(7) . . . . ?
O00A C01F C01J C00Z -10.9(12) . . . . ?
O00A C01F C021 C00W 179.9(8) . . . . ?
O00A C01F C021 C01W 5.2(12) . . . . ?
O00B C012 C01O C00R -179.2(7) . . . . ?
O00B C012 C01O C02J -6.5(12) . . . . ?
O00B C012 C01T C01C 173.3(7) . . . . ?
O00B C012 C01T C027 5.7(11) . . . . ?
O00C C013 C019 C018 5.6(12) . . . . ?
O00C C013 C019 C022 177.8(7) . . . . ?
O00C C013 C01E C00Q 179.3(7) . . . . ?
O00C C013 C01E C010 -7.2(12) . . . . ?
O00D C00W C01L C00T 179.8(8) . . . . ?
O00D C00W C01L C02A 14.9(12) . . . . ?
O00D C00W C021 C01F 176.4(8) . . . . ?
O00D C00W C021 C01W -9.0(13) . . . . ?
N00E C00Z C01J C00T 178.1(7) . . . . ?
N00E C00Z C01J C01F 8.6(13) . . . . ?
N00E C01U C01Z N00F -53.1(9) . . . . ?
N00E C01U C01Z C024 -170.6(7) . . . . ?
N00E C01U C029 C02H 177.9(7) . . . . ?
N00F C01Z C024 C01G -176.2(7) . . . . ?
N00G C018 C019 C013 177.6(8) . . . . ?
N00G C018 C019 C022 5.6(14) . . . . ?
N00G C02E C02R C02S 176.0(7) . . . . ?
N00I C01R C023 C028 178.6(8) . . . . ?
N00K C010 C01E C00Q 177.2(8) . . . . ?
N00K C010 C01E C013 3.3(13) . . . . ?
N00K C015 C01Q N00J -47.7(9) . . . . ?
N00K C015 C01Q C00U -168.1(7) . . . . ?
N00K C015 C02F C02T 172.8(8) . . . . ?
N00L C025 C02L C02B 174.6(7) . . . . ?
N00L C025 C02M N00V -48.8(11) . . . . ?
N00L C025 C02M C01X -173.8(8) . . . . ?
N00M C01S C02P C00X 178.6(8) . . . . ?
N00O C01V C02E N00G -49.5(11) . . . . ?
N00O C01V C02E C02R -173.3(8) . . . . ?
N00O C01V C02K C02D 175.7(8) . . . . ?
N00P C01M C01R N00I -50.1(9) . . . . ?
N00P C01M C01R C023 -171.9(7) . . . . ?
N00P C01M C02Q C02N 173.2(9) . . . . ?
C00Q C014 C022 O00H -176.9(8) . . . . ?
C00Q C014 C022 C019 0.1(12) . . . . ?
C00Q C014 C02C N00M 7.6(13) . . . . ?
C00R C01H C020 N00F 4.6(13) . . . . ?
C00R C01O C02J N00P 177.1(8) . . . . ?
N00S C01P C01S N00M -47.4(10) . . . . ?
N00S C01P C01S C02P -174.0(8) . . . . ?
N00S C01P C02I C026 173.9(8) . . . . ?
C00T C01L C02A N00I 8.3(13) . . . . ?
C00U C017 C02T C02F -52.5(12) . . . . ?
N00V C01W C021 C00W -0.2(15) . . . . ?
N00V C01W C021 C01F 174.6(9) . . . . ?
C00W C01L C02A N00I 173.9(8) . . . . ?
C00X C026 C02I C01P 59.0(11) . . . . ?
C00Z N00E C01U C01Z 100.2(8) . . . . ?
C00Z N00E C01U C029 -137.9(7) . . . . ?
C010 N00K C015 C01Q 97.8(9) . . . . ?
C010 N00K C015 C02F -137.5(8) . . . . ?
C011 C016 C01N C01Y -8.4(12) . . . . ?
C011 C016 C01N C02G 161.9(8) . . . . ?
C012 C01O C02J N00P 4.5(14) . . . . ?
C012 C01T C027 N00L 177.1(8) . . . . ?
C013 C019 C022 O00H 175.9(7) . . . . ?
C013 C019 C022 C014 -1.1(11) . . . . ?
C014 C00Q C01E C010 -167.0(7) . . . . ?
C014 C00Q C01E C013 6.7(11) . . . . ?
C015 N00K C010 C01E -164.2(8) . . . . ?
C015 C02F C02T C017 55.3(11) . . . . ?
C016 C011 C1 N00S 178.9(8) . . . . ?
C016 C011 C01D O006 174.3(7) . . . . ?
C016 C011 C01D C00Y -4.9(11) . . . . ?
C016 C01N C01Y O00N -178.1(8) . . . . ?
C016 C01N C01Y C00Y 6.6(13) . . . . ?
C016 C01N C02G N00J 7.9(14) . . . . ?
C017 C00U C01Q N00J -179.7(7) . . . . ?
C017 C00U C01Q C015 -57.8(10) . . . . ?
C018 N00G C02E C01V 92.5(10) . . . . ?
C018 N00G C02E C02R -143.2(8) . . . . ?
C018 C019 C022 O00H -12.0(12) . . . . ?
C018 C019 C022 C014 170.9(8) . . . . ?
C019 C013 C01E C00Q -7.9(12) . . . . ?
C019 C013 C01E C010 165.6(7) . . . . ?
C1 N00S C01P C01S 97.9(9) . . . . ?
C1 N00S C01P C02I -135.9(8) . . . . ?
C1 C011 C016 O008 9.5(11) . . . . ?
C1 C011 C016 C01N -167.7(8) . . . . ?
C1 C011 C01D O006 -10.7(11) . . . . ?
C1 C011 C01D C00Y 170.1(8) . . . . ?
C01C C01H C020 N00F 174.6(8) . . . . ?
C01C C01T C027 N00L 9.2(13) . . . . ?
C01D C00Y C01K N00O 177.7(8) . . . . ?
C01D C00Y C01Y O00N -179.4(8) . . . . ?
C01D C00Y C01Y C01N -3.8(12) . . . . ?
C01D C011 C016 O008 -175.2(7) . . . . ?
C01D C011 C016 C01N 7.6(11) . . . . ?
C01D C011 C1 N00S 3.7(13) . . . . ?
C01E C00Q C014 C022 -2.7(11) . . . . ?
C01E C00Q C014 C02C 165.1(8) . . . . ?
C01E C013 C019 C018 -167.3(8) . . . . ?
C01E C013 C019 C022 4.9(11) . . . . ?
C01H C00R C01O C012 7.6(12) . . . . ?
C01H C00R C01O C02J -165.3(8) . . . . ?
C01H C01C C01T C012 3.9(11) . . . . ?
C01H C01C C01T C027 171.1(7) . . . . ?
C01J C00T C01L C00W 2.1(11) . . . . ?
C01J C00T C01L C02A 166.3(7) . . . . ?
C01J C01F C021 C00W 5.4(11) . . . . ?
C01J C01F C021 C01W -169.3(8) . . . . ?
C01K N00O C01V C02E 91.7(10) . . . . ?
C01K N00O C01V C02K -146.5(8) . . . . ?
C01K C00Y C01D O006 12.9(12) . . . . ?
C01K C00Y C01D C011 -168.0(7) . . . . ?
C01K C00Y C01Y O00N -8.9(12) . . . . ?
C01K C00Y C01Y C01N 166.6(8) . . . . ?
C01L C00T C01J C00Z -168.1(7) . . . . ?
C01L C00T C01J C01F 1.4(11) . . . . ?
C01L C00W C021 C01F -2.1(12) . . . . ?
C01L C00W C021 C01W 172.5(8) . . . . ?
C01M N00P C02J C01O -162.2(8) . . . . ?
C01M C01R C023 C028 -59.9(10) . . . . ?
C01O C00R C01H C01C -3.1(12) . . . . ?
C01O C00R C01H C020 166.4(8) . . . . ?
C01O C012 C01T C01C 0.6(12) . . . . ?
C01O C012 C01T C027 -167.0(8) . . . . ?
C01P N00S C1 C011 -161.1(8) . . . . ?
C01P C01S C02P C00X -55.6(10) . . . . ?
C01Q N00J C02G C01N -161.1(9) . . . . ?
C01Q C00U C017 C02T 55.2(11) . . . . ?
C01Q C015 C02F C02T -63.1(10) . . . . ?
C01R N00I C02A C01L -158.9(8) . . . . ?
C01R C01M C02Q C02N -63.7(11) . . . . ?
C01R C023 C028 C02N 53.4(11) . . . . ?
C01S N00M C02C C014 -159.4(8) . . . . ?
C01S C01P C02I C026 -60.3(10) . . . . ?
C01T C012 C01O C00R -6.3(12) . . . . ?
C01T C012 C01O C02J 166.4(8) . . . . ?
C01T C01C C01H C00R -2.6(11) . . . . ?
C01T C01C C01H C020 -173.0(7) . . . . ?
C01U N00E C00Z C01J -167.9(8) . . . . ?
C01U C01Z C024 C01G -57.0(9) . . . . ?
C01U C029 C02H C01G 52.9(10) . . . . ?
C01V N00O C01K C00Y -161.1(8) . . . . ?
C01V C02E C02R C02S -58.1(10) . . . . ?
C01W N00V C02M C01X -142.4(9) . . . . ?
C01W N00V C02M C025 92.7(10) . . . . ?
C01Y C00Y C01D O006 -176.1(8) . . . . ?
C01Y C00Y C01D C011 3.1(11) . . . . ?
C01Y C00Y C01K N00O 6.7(14) . . . . ?
C01Y C01N C02G N00J 178.4(8) . . . . ?
C01Z N00F C020 C01H -158.7(8) . . . . ?
C01Z C01U C029 C02H -62.2(9) . . . . ?
C020 N00F C01Z C01U 95.6(9) . . . . ?
C020 N00F C01Z C024 -146.5(8) . . . . ?
C021 C00W C01L C00T -1.7(12) . . . . ?
C021 C00W C01L C02A -166.6(8) . . . . ?
C021 C01F C01J C00T -5.0(11) . . . . ?
C021 C01F C01J C00Z 163.7(8) . . . . ?
C022 C014 C02C N00M 176.2(8) . . . . ?
C023 C028 C02N C02Q -53.6(12) . . . . ?
C024 C01G C02H C029 -50.0(11) . . . . ?
C025 N00L C027 C01T -158.0(8) . . . . ?
C026 C00X C02P C01S 57.1(11) . . . . ?
C027 N00L C025 C02L -143.2(7) . . . . ?
C027 N00L C025 C02M 93.5(10) . . . . ?
C028 C02N C02Q C01M 54.4(12) . . . . ?
C029 C01U C01Z N00F -175.0(7) . . . . ?
C029 C01U C01Z C024 67.5(9) . . . . ?
C02A N00I C01R C01M 94.9(9) . . . . ?
C02A N00I C01R C023 -142.1(9) . . . . ?
C02C N00M C01S C01P 92.2(10) . . . . ?
C02C N00M C01S C02P -142.7(9) . . . . ?
C02C C014 C022 O00H 14.2(12) . . . . ?
C02C C014 C022 C019 -168.8(7) . . . . ?
C02E N00G C018 C019 -157.4(9) . . . . ?
C02E C01V C02K C02D -62.4(10) . . . . ?
C02E C02R C02S C02D 52.0(10) . . . . ?
C02F C015 C01Q N00J -175.9(7) . . . . ?
C02F C015 C01Q C00U 63.7(9) . . . . ?
C02G N00J C01Q C00U -148.6(8) . . . . ?
C02G N00J C01Q C015 92.9(9) . . . . ?
C02G C01N C01Y O00N 11.4(14) . . . . ?
C02G C01N C01Y C00Y -163.9(8) . . . . ?
C02H C01G C024 C01Z 53.3(10) . . . . ?
C02I C01P C01S N00M -174.9(7) . . . . ?
C02I C01P C01S C02P 58.5(10) . . . . ?
C02J N00P C01M C01R 101.3(9) . . . . ?
C02J N00P C01M C02Q -137.2(9) . . . . ?
C02K C01V C02E N00G -170.8(9) . . . . ?
C02K C01V C02E C02R 65.4(11) . . . . ?
C02K C02D C02S C02R -54.3(11) . . . . ?
C02L C025 C02M N00V -172.3(7) . . . . ?
C02L C025 C02M C01X 62.7(10) . . . . ?
C02L C02B C02O C01X -51.2(11) . . . . ?
C02M N00V C01W C021 -156.1(9) . . . . ?
C02M C01X C02O C02B 52.4(11) . . . . ?
C02M C025 C02L C02B -58.6(10) . . . . ?
C02O C01X C02M N00V 176.2(7) . . . . ?
C02O C01X C02M C025 -59.6(10) . . . . ?
C02O C02B C02L C025 53.7(10) . . . . ?
C02P C00X C026 C02I -59.6(11) . . . . ?
C02Q C01M C01R N00I -171.3(7) . . . . ?
C02Q C01M C01R C023 67.0(9) . . . . ?
C02S C02D C02K C01V 58.6(10) . . . . ?

_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 0.011 -0.848 0.501 690.8 214.7 '3.5 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
