# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s4_a
_audit_block_doi                 10.5517/ccdc.csd.cc2d0r06
_database_code_depnum_ccdc_archive 'CCDC 2205247'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-6z2xs 2022
loop_
_audit_author_name
_audit_author_address
'Farshid Effaty'
;Concordia University, McGill University
Canada
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 N2 O3'
_chemical_formula_sum            'C15 H22 N2 O3'
_chemical_formula_weight         278.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   17.1295(4)
_cell_length_b                   17.2313(4)
_cell_length_c                   42.1825(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.099(2)
_cell_angle_gamma                90
_cell_volume                     12442.4(5)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    17385
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      72.394
_cell_measurement_theta_min      2.096
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.7287
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.1012 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            119759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.394
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '/w and /f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                17385
_reflns_number_total             24094
_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       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_extinction_coef       0.00247(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         24094
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1295P)²+7.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2434
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(4)
 0.3(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12F(H12A,H12B), C14F(H14A,H14B), C13F(H13A,H13B), C14C(H14C,H14D), C15C(H15A,
 H15B), C13C(H13C,H13D), C14J(H14E,H14F), C13J(H13E,H13F), C15J(H15C,H15D),
 C14G(H14G,H14H), C15G(H15E,H15F), C13G(H13G,H13H), C13D(H13I,H13J), C14D(H14I,
 H14J), C15D(H15G,H15H), C15A(H15I,H15J), C13A(H13K,H13L), C14A(H14K,H14L),
 C17E(H17S,H17T), C16E(H16D,H16E), C13E(H13M,H13N), C14B(H14M,H14N), C13B(H13O,
 H13P), C15B(H15K,H15L)
3.b Aromatic/amide H refined with riding coordinates:
 C3F(H3F), C5F(H5F), C01R(H01R), C2F(H2F), C5C(H5C), C2C(H2C), C3C(H3C),
 C6C(H6C), C2J(H2J), C3J(H3J), C6J(H6J), C5J(H5J), C3G(H3G), C2G(H2G), C6G(H6G),
  C5G(H5G), C3D(H3D), C2D(H2D), C6D(H6D), C5D(H5D), C5A(H5A), C3A(H3A),
 C2A(H2A), C6A(H6A), C2E(H2E), C6E(H6E), C3E(H3E), C5E(H5E), C5B(H5B), C6B(H6B),
  C3B(H3B), C2B(H2B)
3.c Idealised Me refined as rotating group:
 C19F(H19A,H19B,H19C), C16F(H16A,H16B,H16C), C17F(H17A,H17B,H17C), C18F(H18A,
 H18B,H18C), C17C(H17D,H17E,H17F), C20C(H20A,H20B,H20C), C18C(H18D,H18E,H18F),
 C19C(H19D,H19E,H19F), C21J(H21A,H21B,H21C), C18J(H18G,H18H,H18I), C19J(H19G,
 H19H,H19I), C17J(H17G,H17H,H17I), C19G(H19J,H19K,H19L), C21G(H21D,H21E,H21F),
 C18G(H18J,H18K,H18L), C17G(H17J,H17K,H17L), C20G(H20D,H20E,H20F), C20D(H20G,
 H20H,H20I), C19D(H19M,H19N,H19O), C17D(H17M,H17N,H17O), C19A(H19P,H19Q,H19R),
 C17A(H17P,H17Q,H17R), C18A(H18M,H18N,H18O), C20A(H20J,H20K,H20L), C21E(H21G,
 H21H,H21I), C20E(H20M,H20N,H20O), C19E(H19S,H19T,H19U), C22E(H22A,H22B,H22C),
 C18B(H18P,H18Q,H18R), C20B(H20P,H20Q,H20R), C16B(H16F,H16G,H16H), C19B(H19V,
 H19W,H19X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O9F O 0.3338(3) 0.7773(3) 0.54352(11) 0.0718(12) Uani 1 1 d . . . . .
O7F O 0.6343(5) 0.9490(5) 0.5957(2) 0.123(3) Uani 1 1 d . . . . .
O8F O 0.6416(5) 0.9684(5) 0.5464(2) 0.124(3) Uani 1 1 d . . . . .
N6F N 0.6091(4) 0.9419(4) 0.5686(2) 0.089(2) Uani 1 1 d . . . . .
N10F N 0.2975(3) 0.7376(3) 0.56991(12) 0.0567(11) Uani 1 1 d . . . . .
C4F C 0.4004(4) 0.8163(4) 0.55187(18) 0.0659(17) Uani 1 1 d . . . . .
C3F C 0.4421(5) 0.8424(5) 0.5267(2) 0.0696(18) Uani 1 1 d . . . . .
H3F H 0.424504 0.831683 0.506083 0.084 Uiso 1 1 calc R U . . .
C5F C 0.4279(5) 0.8297(5) 0.5833(2) 0.0733(19) Uani 1 1 d . . . . .
H5F H 0.401005 0.810306 0.600326 0.088 Uiso 1 1 calc R U . . .
C01R C 0.4941(5) 0.8715(5) 0.5882(2) 0.078(2) Uani 1 1 d . . . . .
H01R H 0.510932 0.882785 0.608880 0.093 Uiso 1 1 calc R U . . .
C11F C 0.3045(4) 0.6530(4) 0.56416(19) 0.0707(17) Uani 1 1 d . . . . .
C19F C 0.2305(7) 0.8566(5) 0.5831(3) 0.104(3) Uani 1 1 d . . . . .
H19A H 0.181464 0.878775 0.588744 0.156 Uiso 1 1 calc R U . . .
H19B H 0.251688 0.885939 0.566113 0.156 Uiso 1 1 calc R U . . .
H19C H 0.266225 0.857847 0.601182 0.156 Uiso 1 1 calc R U . . .
C2F C 0.5095(5) 0.8842(5) 0.5321(2) 0.078(2) Uani 1 1 d . . . . .
H2F H 0.536347 0.903262 0.514965 0.094 Uiso 1 1 calc R U . . .
C16F C 0.2725(6) 0.6256(6) 0.5316(2) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.297305 0.577737 0.526159 0.147 Uiso 1 1 calc R U . . .
H16B H 0.283022 0.664209 0.515954 0.147 Uiso 1 1 calc R U . . .
H16C H 0.217125 0.617705 0.532444 0.147 Uiso 1 1 calc R U . . .
C17F C 0.3916(6) 0.6347(6) 0.5669(3) 0.109(4) Uani 1 1 d . . . . .
H17A H 0.398789 0.579660 0.569003 0.163 Uiso 1 1 calc R U . . .
H17B H 0.414308 0.660281 0.585262 0.163 Uiso 1 1 calc R U . . .
H17C H 0.416491 0.652644 0.548273 0.163 Uiso 1 1 calc R U . . .
C12F C 0.2617(6) 0.6134(5) 0.5911(2) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.261374 0.557787 0.587558 0.101 Uiso 1 1 calc R U . . .
H12B H 0.290359 0.623079 0.611009 0.101 Uiso 1 1 calc R U . . .
C14F C 0.1796(5) 0.7266(5) 0.5993(2) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.207014 0.738323 0.619243 0.102 Uiso 1 1 calc R U . . .
H14B H 0.125890 0.743717 0.600929 0.102 Uiso 1 1 calc R U . . .
C15F C 0.2177(4) 0.7721(4) 0.5724(2) 0.0699(18) Uani 1 1 d . . . . .
C1F C 0.5381(4) 0.8984(4) 0.5631(2) 0.0697(17) Uani 1 1 d . . . . .
C13F C 0.1806(6) 0.6404(5) 0.5940(2) 0.090(2) Uani 1 1 d . . . . .
H13A H 0.156933 0.614286 0.611596 0.107 Uiso 1 1 calc R U . . .
H13B H 0.150383 0.627825 0.574757 0.107 Uiso 1 1 calc R U . . .
C18F C 0.1673(6) 0.7712(7) 0.5421(3) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.130533 0.813268 0.542402 0.164 Uiso 1 1 calc R U . . .
H18B H 0.139592 0.722885 0.540419 0.164 Uiso 1 1 calc R U . . .
H18C H 0.199840 0.777041 0.524169 0.164 Uiso 1 1 calc R U . . .
O8C O 0.5680(5) 0.5304(4) 0.54926(17) 0.114(2) Uani 1 1 d . . . . .
O9C O 0.5533(4) 0.5108(4) 0.59854(17) 0.1026(19) Uani 1 1 d . . . . .
O10C O 0.3779(3) 0.2239(3) 0.54031(10) 0.0691(11) Uani 1 1 d . . . . .
N11C N 0.3402(3) 0.1852(3) 0.56675(12) 0.0564(11) Uani 1 1 d . . . . .
N7C N 0.5433(4) 0.4942(4) 0.57072(17) 0.0758(16) Uani 1 1 d . . . . .
C4C C 0.4173(4) 0.2875(4) 0.54981(16) 0.0591(15) Uani 1 1 d . . . . .
C5C C 0.4404(5) 0.3359(5) 0.52516(19) 0.0697(18) Uani 1 1 d . . . . .
H5C H 0.426792 0.323337 0.504235 0.084 Uiso 1 1 calc R U . . .
C12C C 0.3724(4) 0.1060(4) 0.5688(2) 0.0679(17) Uani 1 1 d . . . . .
C2C C 0.4770(4) 0.3742(5) 0.58787(19) 0.0650(17) Uani 1 1 d . . . . .
H2C H 0.489675 0.387356 0.608808 0.078 Uiso 1 1 calc R U . . .
C17C C 0.4596(5) 0.1127(5) 0.5778(3) 0.099(3) Uani 1 1 d . . . . .
H17D H 0.482329 0.061850 0.578988 0.149 Uiso 1 1 calc R U . . .
H17E H 0.465998 0.137844 0.598073 0.149 Uiso 1 1 calc R U . . .
H17F H 0.485074 0.142749 0.562063 0.149 Uiso 1 1 calc R U . . .
C1C C 0.5002(4) 0.4227(4) 0.56292(18) 0.0660(16) Uani 1 1 d . . . . .
C14C C 0.2445(5) 0.0696(5) 0.5920(2) 0.085(2) Uani 1 1 d . . . . .
H14C H 0.221436 0.046293 0.610390 0.102 Uiso 1 1 calc R U . . .
H14D H 0.227629 0.039902 0.573476 0.102 Uiso 1 1 calc R U . . .
C3C C 0.4363(4) 0.3086(4) 0.58127(17) 0.0620(15) Uani 1 1 d . . . . .
H3C H 0.420666 0.277154 0.597786 0.074 Uiso 1 1 calc R U . . .
C16C C 0.2541(4) 0.1946(4) 0.56085(17) 0.0610(14) Uani 1 1 d . . . . .
C20C C 0.2199(5) 0.1686(5) 0.5289(2) 0.085(2) Uani 1 1 d . . . . .
H20A H 0.167896 0.188693 0.525942 0.127 Uiso 1 1 calc R U . . .
H20B H 0.218417 0.112891 0.528116 0.127 Uiso 1 1 calc R U . . .
H20C H 0.251814 0.187619 0.512314 0.127 Uiso 1 1 calc R U . . .
C15C C 0.2159(5) 0.1512(5) 0.5885(2) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.227083 0.179099 0.608073 0.098 Uiso 1 1 calc R U . . .
H15B H 0.159725 0.150672 0.584725 0.098 Uiso 1 1 calc R U . . .
C18C C 0.3652(6) 0.0561(5) 0.5385(3) 0.096(3) Uani 1 1 d . . . . .
H18D H 0.377754 0.003122 0.543569 0.144 Uiso 1 1 calc R U . . .
H18E H 0.400565 0.075143 0.523173 0.144 Uiso 1 1 calc R U . . .
H18F H 0.312615 0.058896 0.529821 0.144 Uiso 1 1 calc R U . . .
C19C C 0.2365(5) 0.2810(5) 0.5641(3) 0.092(3) Uani 1 1 d . . . . .
H19D H 0.180989 0.288668 0.564091 0.138 Uiso 1 1 calc R U . . .
H19E H 0.257570 0.308600 0.546547 0.138 Uiso 1 1 calc R U . . .
H19F H 0.259845 0.300137 0.583572 0.138 Uiso 1 1 calc R U . . .
C13C C 0.3311(5) 0.0657(5) 0.5958(2) 0.085(2) Uani 1 1 d . . . . .
H13C H 0.347036 0.011658 0.596663 0.102 Uiso 1 1 calc R U . . .
H13D H 0.347310 0.089692 0.615771 0.102 Uiso 1 1 calc R U . . .
C6C C 0.4836(4) 0.4030(4) 0.53185(18) 0.0661(17) Uani 1 1 d . . . . .
H6C H 0.501012 0.433960 0.515475 0.079 Uiso 1 1 calc R U . . .
O8J O 0.3637(5) 1.2201(5) 0.4568(2) 0.125(3) Uani 1 1 d . . . . .
O10J O 0.6675(3) 1.0226(3) 0.45986(11) 0.0689(12) Uani 1 1 d . . . . .
O9J O 0.3722(4) 1.1974(5) 0.4068(2) 0.112(2) Uani 1 1 d . . . . .
N11J N 0.7016(3) 0.9824(3) 0.43332(12) 0.0591(12) Uani 1 1 d . . . . .
N7J N 0.3957(4) 1.1908(4) 0.4341(2) 0.0856(19) Uani 1 1 d . . . . .
C1J C 0.4690(4) 1.1468(4) 0.44044(19) 0.0650(16) Uani 1 1 d . . . . .
C2J C 0.4926(5) 1.1333(4) 0.4712(2) 0.0714(19) Uani 1 1 d . . . . .
H2J H 0.463605 1.151794 0.487814 0.086 Uiso 1 1 calc R U . . .
C4J C 0.6007(4) 1.0628(4) 0.45126(17) 0.0612(15) Uani 1 1 d . . . . .
C21J C 0.6043(5) 0.8789(6) 0.4364(3) 0.092(3) Uani 1 1 d . . . . .
H21A H 0.597470 0.823984 0.439122 0.139 Uiso 1 1 calc R U . . .
H21B H 0.584020 0.894057 0.415856 0.139 Uiso 1 1 calc R U . . .
H21C H 0.576854 0.906079 0.452473 0.139 Uiso 1 1 calc R U . . .
C12J C 0.6910(4) 0.8987(4) 0.43944(17) 0.0668(16) Uani 1 1 d . . . . .
C18J C 0.8362(5) 1.0111(6) 0.4603(3) 0.097(3) Uani 1 1 d . . . . .
H18G H 0.886337 1.032116 0.455564 0.145 Uiso 1 1 calc R U . . .
H18H H 0.842295 0.958160 0.467118 0.145 Uiso 1 1 calc R U . . .
H18I H 0.813972 1.040936 0.476978 0.145 Uiso 1 1 calc R U . . .
C14J C 0.8149(5) 0.8831(5) 0.4079(2) 0.083(2) Uani 1 1 d . . . . .
H14E H 0.835222 0.857285 0.389459 0.099 Uiso 1 1 calc R U . . .
H14F H 0.847345 0.868825 0.426256 0.099 Uiso 1 1 calc R U . . .
C3J C 0.5597(5) 1.0922(5) 0.4771(2) 0.0695(18) Uani 1 1 d . . . . .
H3J H 0.578186 1.083707 0.497784 0.083 Uiso 1 1 calc R U . . .
C6J C 0.5069(5) 1.1222(5) 0.4151(2) 0.072(2) Uani 1 1 d . . . . .
H6J H 0.488075 1.132633 0.394630 0.087 Uiso 1 1 calc R U . . .
C13J C 0.7324(5) 0.8574(4) 0.4125(2) 0.0751(19) Uani 1 1 d . . . . .
H13E H 0.732556 0.802058 0.416668 0.090 Uiso 1 1 calc R U . . .
H13F H 0.702354 0.865861 0.392840 0.090 Uiso 1 1 calc R U . . .
C15J C 0.8175(5) 0.9698(5) 0.4032(2) 0.084(2) Uani 1 1 d . . . . .
H15C H 0.789844 0.982901 0.383437 0.101 Uiso 1 1 calc R U . . .
H15D H 0.871474 0.985895 0.401454 0.101 Uiso 1 1 calc R U . . .
C16J C 0.7814(5) 1.0143(5) 0.4303(2) 0.0731(18) Uani 1 1 d . . . . .
C5J C 0.5776(4) 1.0790(4) 0.42088(19) 0.0694(18) Uani 1 1 d . . . . .
H5J H 0.607024 1.062485 0.404073 0.083 Uiso 1 1 calc R U . . .
C19J C 0.7224(6) 0.8664(6) 0.4717(2) 0.090(2) Uani 1 1 d . . . . .
H19G H 0.725070 0.810829 0.470710 0.135 Uiso 1 1 calc R U . . .
H19H H 0.687904 0.881419 0.488107 0.135 Uiso 1 1 calc R U . . .
H19I H 0.773573 0.887017 0.476446 0.135 Uiso 1 1 calc R U . . .
C17J C 0.7752(6) 1.0989(5) 0.4205(3) 0.099(3) Uani 1 1 d . . . . .
H17G H 0.826646 1.120222 0.418824 0.148 Uiso 1 1 calc R U . . .
H17H H 0.747541 1.127194 0.436156 0.148 Uiso 1 1 calc R U . . .
H17I H 0.747515 1.102687 0.400365 0.148 Uiso 1 1 calc R U . . .
O9G O 0.1681(5) 0.6118(5) 0.3430(2) 0.124(3) Uani 1 1 d . . . . .
O10G O 0.4445(3) 0.8277(2) 0.31162(12) 0.0619(10) Uani 1 1 d . . . . .
O8G O 0.1021(4) 0.7144(5) 0.3305(2) 0.117(3) Uani 1 1 d . . . . .
N11G N 0.4433(3) 0.9083(3) 0.30213(12) 0.0549(11) Uani 1 1 d . . . . .
N7G N 0.1637(4) 0.6812(4) 0.33433(18) 0.0805(18) Uani 1 1 d . . . . .
C3G C 0.3735(4) 0.7198(4) 0.32607(16) 0.0615(14) Uani 1 1 d . . . . .
H3G H 0.420900 0.693748 0.328656 0.074 Uiso 1 1 calc R U . . .
C4G C 0.3724(4) 0.7958(4) 0.31633(15) 0.0574(13) Uani 1 1 d . . . . .
C1G C 0.2362(4) 0.7209(4) 0.32805(16) 0.0622(14) Uani 1 1 d . . . . .
C19G C 0.5636(5) 0.9246(5) 0.3391(2) 0.081(2) Uani 1 1 d . . . . .
H19J H 0.581400 0.952679 0.357697 0.122 Uiso 1 1 calc R U . . .
H19K H 0.599463 0.932540 0.322473 0.122 Uiso 1 1 calc R U . . .
H19L H 0.560959 0.870253 0.344028 0.122 Uiso 1 1 calc R U . . .
C2G C 0.3057(4) 0.6826(4) 0.33193(17) 0.0662(16) Uani 1 1 d . . . . .
H2G H 0.306619 0.631109 0.338586 0.079 Uiso 1 1 calc R U . . .
C14G C 0.5234(5) 1.0466(4) 0.2862(2) 0.082(2) Uani 1 1 d . . . . .
H14G H 0.522421 1.100756 0.279954 0.099 Uiso 1 1 calc R U . . .
H14H H 0.577506 1.030314 0.288518 0.099 Uiso 1 1 calc R U . . .
C6G C 0.2337(4) 0.7969(5) 0.31793(18) 0.0708(17) Uani 1 1 d . . . . .
H6G H 0.186003 0.822058 0.314869 0.085 Uiso 1 1 calc R U . . .
C16G C 0.4828(4) 0.9536(4) 0.32842(15) 0.0591(14) Uani 1 1 d . . . . .
C12G C 0.4782(5) 0.9115(4) 0.26974(17) 0.0709(17) Uani 1 1 d . . . . .
C15G C 0.4841(4) 1.0372(4) 0.31739(18) 0.0695(16) Uani 1 1 d . . . . .
H15E H 0.430858 1.056197 0.315158 0.083 Uiso 1 1 calc R U . . .
H15F H 0.511348 1.068483 0.333371 0.083 Uiso 1 1 calc R U . . .
C5G C 0.3034(4) 0.8361(4) 0.3123(2) 0.0678(18) Uani 1 1 d . . . . .
H5G H 0.303066 0.887842 0.306009 0.081 Uiso 1 1 calc R U . . .
C13G C 0.4817(5) 0.9983(5) 0.26107(19) 0.079(2) Uani 1 1 d . . . . .
H13G H 0.508251 1.003921 0.241279 0.095 Uiso 1 1 calc R U . . .
H13H H 0.428910 1.017737 0.257760 0.095 Uiso 1 1 calc R U . . .
C21G C 0.4286(5) 0.9484(5) 0.35658(18) 0.0747(18) Uani 1 1 d . . . . .
H21D H 0.441996 0.988365 0.371659 0.112 Uiso 1 1 calc R U . . .
H21E H 0.434559 0.898521 0.366536 0.112 Uiso 1 1 calc R U . . .
H21F H 0.375383 0.954944 0.349126 0.112 Uiso 1 1 calc R U . . .
C18G C 0.4192(7) 0.8702(6) 0.2476(2) 0.100(3) Uani 1 1 d . . . . .
H18J H 0.435967 0.873556 0.226187 0.150 Uiso 1 1 calc R U . . .
H18K H 0.368977 0.894319 0.249070 0.150 Uiso 1 1 calc R U . . .
H18L H 0.415618 0.816608 0.253666 0.150 Uiso 1 1 calc R U . . .
C17G C 0.5583(6) 0.8744(6) 0.2673(3) 0.097(3) Uani 1 1 d . . . . .
H17J H 0.570207 0.868711 0.245308 0.145 Uiso 1 1 calc R U . . .
H17K H 0.558401 0.824378 0.277230 0.145 Uiso 1 1 calc R U . . .
H17L H 0.596985 0.906887 0.277642 0.145 Uiso 1 1 calc R U . . .
O8D O 0.4367(5) 0.7685(4) 0.40055(18) 0.114(2) Uani 1 1 d . . . . .
O9D O 0.4254(5) 0.7898(4) 0.44962(18) 0.114(2) Uani 1 1 d . . . . .
O10D O 0.6132(3) 0.4802(3) 0.45818(10) 0.0654(11) Uani 1 1 d . . . . .
N7D N 0.4474(4) 0.7509(4) 0.42808(19) 0.0817(17) Uani 1 1 d . . . . .
N11D N 0.6508(3) 0.4408(3) 0.43240(12) 0.0549(11) Uani 1 1 d . . . . .
C12D C 0.7360(4) 0.4488(4) 0.43867(17) 0.0662(16) Uani 1 1 d . . . . .
C3D C 0.5560(5) 0.5656(5) 0.41772(19) 0.0717(19) Uani 1 1 d . . . . .
H3D H 0.571380 0.533574 0.401353 0.086 Uiso 1 1 calc R U . . .
C20G C 0.6184(5) 0.3141(5) 0.4607(2) 0.088(2) Uani 1 1 d . . . . .
H20D H 0.579002 0.274521 0.459566 0.132 Uiso 1 1 calc R U . . .
H20E H 0.609740 0.347346 0.478479 0.132 Uiso 1 1 calc R U . . .
H20F H 0.669004 0.290377 0.463198 0.132 Uiso 1 1 calc R U . . .
C2D C 0.5141(4) 0.6332(4) 0.4112(2) 0.0653(17) Uani 1 1 d . . . . .
H2D H 0.501832 0.647425 0.390312 0.078 Uiso 1 1 calc R U . . .
C16D C 0.6146(4) 0.3618(4) 0.43029(19) 0.0668(16) Uani 1 1 d . . . . .
C13D C 0.7749(5) 0.4040(5) 0.4124(2) 0.077(2) Uani 1 1 d . . . . .
H13I H 0.831013 0.404441 0.416440 0.093 Uiso 1 1 calc R U . . .
H13J H 0.764262 0.430351 0.392340 0.093 Uiso 1 1 calc R U . . .
C20D C 0.7579(6) 0.5347(6) 0.4355(3) 0.095(3) Uani 1 1 d . . . . .
H20G H 0.813466 0.539277 0.433740 0.142 Uiso 1 1 calc R U . . .
H20H H 0.741996 0.562460 0.453898 0.142 Uiso 1 1 calc R U . . .
H20I H 0.732101 0.555991 0.416899 0.142 Uiso 1 1 calc R U . . .
C4D C 0.5743(4) 0.5470(4) 0.44879(16) 0.0596(15) Uani 1 1 d . . . . .
C14D C 0.7472(5) 0.3199(5) 0.4094(2) 0.082(2) Uani 1 1 d . . . . .
H14I H 0.771714 0.294731 0.391755 0.099 Uiso 1 1 calc R U . . .
H14J H 0.761116 0.291450 0.428633 0.099 Uiso 1 1 calc R U . . .
C1D C 0.4913(4) 0.6781(4) 0.43565(16) 0.0612(14) Uani 1 1 d . . . . .
C6D C 0.5086(5) 0.6607(5) 0.46649(19) 0.077(2) Uani 1 1 d . . . . .
H6D H 0.493355 0.693378 0.482670 0.092 Uiso 1 1 calc R U . . .
C19D C 0.7665(5) 0.4195(5) 0.4718(2) 0.079(2) Uani 1 1 d . . . . .
H19M H 0.816067 0.443229 0.476985 0.119 Uiso 1 1 calc R U . . .
H19N H 0.772530 0.364169 0.471237 0.119 Uiso 1 1 calc R U . . .
H19O H 0.729804 0.433207 0.487490 0.119 Uiso 1 1 calc R U . . .
C17D C 0.5293(5) 0.3727(6) 0.4197(2) 0.089(2) Uani 1 1 d . . . . .
H17M H 0.507423 0.323509 0.413402 0.133 Uiso 1 1 calc R U . . .
H17N H 0.526042 0.407947 0.402087 0.133 Uiso 1 1 calc R U . . .
H17O H 0.500785 0.393410 0.436937 0.133 Uiso 1 1 calc R U . . .
C15D C 0.6587(5) 0.3206(5) 0.4039(2) 0.082(2) Uani 1 1 d . . . . .
H15G H 0.640342 0.267442 0.402225 0.098 Uiso 1 1 calc R U . . .
H15H H 0.646249 0.346121 0.383883 0.098 Uiso 1 1 calc R U . . .
C5D C 0.5492(5) 0.5936(5) 0.4732(2) 0.0705(19) Uani 1 1 d . . . . .
H5D H 0.559831 0.579368 0.494192 0.085 Uiso 1 1 calc R U . . .
O8A O 0.9783(5) 0.7130(4) 0.6576(2) 0.121(3) Uani 1 1 d . . . . .
O10A O 1.1947(2) 0.4336(2) 0.68999(12) 0.0632(11) Uani 1 1 d . . . . .
O9A O 1.0817(5) 0.7776(4) 0.6717(2) 0.117(2) Uani 1 1 d . . . . .
N11A N 1.2773(3) 0.4335(3) 0.69926(12) 0.0561(11) Uani 1 1 d . . . . .
N7A N 1.0453(5) 0.7153(4) 0.66696(17) 0.0800(18) Uani 1 1 d . . . . .
C21A C 1.2830(4) 0.3969(4) 0.73144(16) 0.0688(16) Uani 1 1 d . . . . .
C5A C 1.2040(4) 0.5742(4) 0.69002(19) 0.0648(17) Uani 1 1 d . . . . .
H5A H 1.256090 0.573558 0.697049 0.078 Uiso 1 1 calc R U . . .
C4A C 1.1633(4) 0.5068(4) 0.68500(15) 0.0583(13) Uani 1 1 d . . . . .
C19A C 1.2454(6) 0.4519(7) 0.7540(2) 0.098(3) Uani 1 1 d . . . . .
H19P H 1.258800 0.436941 0.775474 0.146 Uiso 1 1 calc R U . . .
H19Q H 1.189655 0.450240 0.750690 0.146 Uiso 1 1 calc R U . . .
H19R H 1.263661 0.503721 0.750384 0.146 Uiso 1 1 calc R U . . .
C3A C 1.0864(4) 0.5059(4) 0.67479(16) 0.0629(15) Uani 1 1 d . . . . .
H3A H 1.060541 0.458897 0.671691 0.075 Uiso 1 1 calc R U . . .
C17A C 1.2878(6) 0.3182(5) 0.6619(2) 0.083(2) Uani 1 1 d . . . . .
H17P H 1.311906 0.302320 0.642737 0.124 Uiso 1 1 calc R U . . .
H17Q H 1.232353 0.322315 0.658055 0.124 Uiso 1 1 calc R U . . .
H17R H 1.298524 0.280407 0.678197 0.124 Uiso 1 1 calc R U . . .
C18A C 1.3108(5) 0.4531(5) 0.64429(19) 0.080(2) Uani 1 1 d . . . . .
H18M H 1.342970 0.436315 0.627422 0.121 Uiso 1 1 calc R U . . .
H18N H 1.326368 0.504310 0.650931 0.121 Uiso 1 1 calc R U . . .
H18O H 1.257141 0.453916 0.636932 0.121 Uiso 1 1 calc R U . . .
C15A C 1.3703(5) 0.3923(5) 0.74018(19) 0.080(2) Uani 1 1 d . . . . .
H15I H 1.377220 0.364798 0.760141 0.096 Uiso 1 1 calc R U . . .
H15J H 1.390287 0.444545 0.743317 0.096 Uiso 1 1 calc R U . . .
C2A C 1.0478(4) 0.5746(4) 0.66915(18) 0.0655(15) Uani 1 1 d . . . . .
H2A H 0.995563 0.574775 0.662336 0.079 Uiso 1 1 calc R U . . .
C13A C 1.4051(4) 0.3943(5) 0.68392(18) 0.0702(17) Uani 1 1 d . . . . .
H13K H 1.424163 0.446989 0.686394 0.084 Uiso 1 1 calc R U . . .
H13L H 1.435498 0.369234 0.667885 0.084 Uiso 1 1 calc R U . . .
C12A C 1.3205(4) 0.3968(4) 0.67245(16) 0.0599(14) Uani 1 1 d . . . . .
C20A C 1.2442(6) 0.3163(7) 0.7338(3) 0.106(3) Uani 1 1 d . . . . .
H20J H 1.238091 0.303341 0.755696 0.159 Uiso 1 1 calc R U . . .
H20K H 1.276426 0.278128 0.724125 0.159 Uiso 1 1 calc R U . . .
H20L H 1.193821 0.317406 0.723016 0.159 Uiso 1 1 calc R U . . .
C1A C 1.0873(4) 0.6425(4) 0.67372(15) 0.0606(14) Uani 1 1 d . . . . .
C6A C 1.1643(5) 0.6450(4) 0.68417(18) 0.0714(17) Uani 1 1 d . . . . .
H6A H 1.189649 0.692243 0.687329 0.086 Uiso 1 1 calc R U . . .
C14A C 1.4182(5) 0.3516(5) 0.7151(2) 0.083(2) Uani 1 1 d . . . . .
H14K H 1.473258 0.352373 0.721405 0.100 Uiso 1 1 calc R U . . .
H14L H 1.401815 0.297926 0.712821 0.100 Uiso 1 1 calc R U . . .
O10E O -0.1971(2) 0.6852(2) 0.31142(12) 0.0625(10) Uani 1 1 d . . . . .
O8E O -0.0860(5) 1.0284(4) 0.3292(2) 0.120(3) Uani 1 1 d . . . . .
O9E O 0.0209(4) 0.9650(4) 0.34158(19) 0.108(2) Uani 1 1 d . . . . .
N11E N -0.2793(3) 0.6845(3) 0.30166(12) 0.0556(11) Uani 1 1 d . . . . .
N7E N -0.0497(5) 0.9682(4) 0.33334(18) 0.0819(18) Uani 1 1 d . . . . .
C2E C -0.0497(4) 0.8259(4) 0.33178(17) 0.0634(15) Uani 1 1 d . . . . .
H2E H 0.002621 0.826350 0.338496 0.076 Uiso 1 1 calc R U . . .
C4E C -0.1657(3) 0.7570(4) 0.31617(14) 0.0538(12) Uani 1 1 d . . . . .
C21E C -0.3129(5) 0.7030(5) 0.35644(17) 0.0758(18) Uani 1 1 d . . . . .
H21G H -0.346739 0.685431 0.372617 0.114 Uiso 1 1 calc R U . . .
H21H H -0.327935 0.754386 0.349885 0.114 Uiso 1 1 calc R U . . .
H21I H -0.259940 0.703629 0.364677 0.114 Uiso 1 1 calc R U . . .
C17E C -0.3725(4) 0.6439(5) 0.26073(18) 0.078(2) Uani 1 1 d . . . . .
H17S H -0.379601 0.615450 0.240991 0.093 Uiso 1 1 calc R U . . .
H17T H -0.392434 0.696003 0.257216 0.093 Uiso 1 1 calc R U . . .
C20E C -0.2486(5) 0.5693(6) 0.2667(2) 0.090(3) Uani 1 1 d . . . . .
H20M H -0.239158 0.558411 0.244853 0.136 Uiso 1 1 calc R U . . .
H20N H -0.283122 0.530677 0.274769 0.136 Uiso 1 1 calc R U . . .
H20O H -0.200047 0.568353 0.278793 0.136 Uiso 1 1 calc R U . . .
C16E C -0.4199(4) 0.6048(5) 0.2860(2) 0.082(2) Uani 1 1 d . . . . .
H16D H -0.474909 0.606449 0.279680 0.098 Uiso 1 1 calc R U . . .
H16E H -0.404477 0.550766 0.287904 0.098 Uiso 1 1 calc R U . . .
C13E C -0.4073(4) 0.6446(4) 0.31737(18) 0.0694(16) Uani 1 1 d . . . . .
H13M H -0.435991 0.617070 0.333288 0.083 Uiso 1 1 calc R U . . .
H13N H -0.427947 0.696932 0.315884 0.083 Uiso 1 1 calc R U . . .
C6E C -0.1678(4) 0.8965(4) 0.31768(18) 0.0672(16) Uani 1 1 d . . . . .
H6E H -0.194426 0.943239 0.315184 0.081 Uiso 1 1 calc R U . . .
C19E C -0.2466(7) 0.7070(7) 0.2473(2) 0.104(3) Uani 1 1 d . . . . .
H19S H -0.254899 0.690951 0.225643 0.156 Uiso 1 1 calc R U . . .
H19T H -0.191549 0.709031 0.252387 0.156 Uiso 1 1 calc R U . . .
H19U H -0.268976 0.757539 0.250105 0.156 Uiso 1 1 calc R U . . .
C1E C -0.0898(4) 0.8951(4) 0.32736(16) 0.0649(16) Uani 1 1 d . . . . .
C14E C -0.3196(4) 0.6482(4) 0.32803(16) 0.0585(14) Uani 1 1 d . . . . .
C3E C -0.0869(4) 0.7573(4) 0.32629(16) 0.0640(15) Uani 1 1 d . . . . .
H3E H -0.060107 0.710781 0.329229 0.077 Uiso 1 1 calc R U . . .
C18E C -0.2857(4) 0.6486(4) 0.26937(15) 0.0654(16) Uani 1 1 d . . . . .
C22E C -0.2922(5) 0.5691(5) 0.3384(2) 0.0786(19) Uani 1 1 d . . . . .
H22A H -0.317404 0.554704 0.357475 0.118 Uiso 1 1 calc R U . . .
H22B H -0.236645 0.569928 0.342292 0.118 Uiso 1 1 calc R U . . .
H22C H -0.305062 0.532051 0.322015 0.118 Uiso 1 1 calc R U . . .
C5E C -0.2050(5) 0.8268(5) 0.3118(2) 0.0694(18) Uani 1 1 d . . . . .
H5E H -0.257177 0.826556 0.304859 0.083 Uiso 1 1 calc R U . . .
O9B O 0.8309(4) 0.3610(4) 0.6608(2) 0.105(2) Uani 1 1 d . . . . .
O10B O 0.5528(2) 0.5762(2) 0.68990(12) 0.0619(10) Uani 1 1 d . . . . .
O8B O 0.8962(4) 0.4654(5) 0.6707(2) 0.127(3) Uani 1 1 d . . . . .
N11B N 0.5538(3) 0.6580(3) 0.69953(12) 0.0542(11) Uani 1 1 d . . . . .
N7B N 0.8339(4) 0.4280(5) 0.66767(17) 0.0796(18) Uani 1 1 d . . . . .
C5B C 0.6964(5) 0.5832(5) 0.6891(2) 0.0695(18) Uani 1 1 d . . . . .
H5B H 0.697640 0.634541 0.695878 0.083 Uiso 1 1 calc R U . . .
C6B C 0.7639(4) 0.5467(4) 0.68320(18) 0.0688(16) Uani 1 1 d . . . . .
H6B H 0.811437 0.572608 0.685306 0.083 Uiso 1 1 calc R U . . .
C3B C 0.6230(4) 0.4690(4) 0.67523(16) 0.0614(14) Uani 1 1 d . . . . .
H3B H 0.575502 0.443424 0.672186 0.074 Uiso 1 1 calc R U . . .
C4B C 0.6244(3) 0.5454(4) 0.68515(14) 0.0542(12) Uani 1 1 d . . . . .
C18B C 0.5667(5) 0.6961(5) 0.64443(17) 0.0754(18) Uani 1 1 d . . . . .
H18P H 0.547297 0.729993 0.627891 0.113 Uiso 1 1 calc R U . . .
H18Q H 0.566757 0.643611 0.636763 0.113 Uiso 1 1 calc R U . . .
H18R H 0.618933 0.711000 0.650771 0.113 Uiso 1 1 calc R U . . .
C12B C 0.5201(4) 0.6608(4) 0.73154(16) 0.0674(16) Uani 1 1 d . . . . .
C20B C 0.4408(6) 0.6226(6) 0.7346(3) 0.098(3) Uani 1 1 d . . . . .
H20P H 0.429174 0.618337 0.756586 0.148 Uiso 1 1 calc R U . . .
H20Q H 0.441718 0.571831 0.725239 0.148 Uiso 1 1 calc R U . . .
H20R H 0.401543 0.653562 0.723796 0.148 Uiso 1 1 calc R U . . .
C16B C 0.4322(5) 0.6721(5) 0.6628(2) 0.080(2) Uani 1 1 d . . . . .
H16F H 0.414824 0.697025 0.643447 0.120 Uiso 1 1 calc R U . . .
H16G H 0.396562 0.683928 0.679198 0.120 Uiso 1 1 calc R U . . .
H16H H 0.433842 0.616998 0.659634 0.120 Uiso 1 1 calc R U . . .
C17B C 0.5145(4) 0.7018(4) 0.67271(16) 0.0583(14) Uani 1 1 d . . . . .
C14B C 0.4746(5) 0.7957(5) 0.7156(2) 0.0782(19) Uani 1 1 d . . . . .
H14M H 0.420249 0.780152 0.713696 0.094 Uiso 1 1 calc R U . . .
H14N H 0.476630 0.849879 0.721834 0.094 Uiso 1 1 calc R U . . .
C19B C 0.5797(7) 0.6200(6) 0.7543(2) 0.100(3) Uani 1 1 d . . . . .
H19V H 0.565159 0.627954 0.775795 0.150 Uiso 1 1 calc R U . . .
H19W H 0.630793 0.641191 0.751423 0.150 Uiso 1 1 calc R U . . .
H19X H 0.580208 0.565385 0.749740 0.150 Uiso 1 1 calc R U . . .
C13B C 0.5173(5) 0.7463(5) 0.74073(18) 0.080(2) Uani 1 1 d . . . . .
H13O H 0.491169 0.751404 0.760644 0.096 Uiso 1 1 calc R U . . .
H13P H 0.570190 0.765572 0.743933 0.096 Uiso 1 1 calc R U . . .
C2B C 0.6921(4) 0.4305(4) 0.66983(17) 0.0631(15) Uani 1 1 d . . . . .
H2B H 0.691701 0.378839 0.663492 0.076 Uiso 1 1 calc R U . . .
C1B C 0.7607(4) 0.4698(4) 0.67396(16) 0.0626(15) Uani 1 1 d . . . . .
C15B C 0.5120(5) 0.7857(4) 0.68453(19) 0.0706(17) Uani 1 1 d . . . . .
H15K H 0.565065 0.805375 0.686395 0.085 Uiso 1 1 calc R U . . .
H15L H 0.483881 0.816947 0.668770 0.085 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
O9F N10F 1.465(7) . ?
O9F C4F 1.360(9) . ?
O7F N6F 1.214(11) . ?
O8F N6F 1.196(11) . ?
N6F C1F 1.440(10) . ?
N10F C11F 1.483(9) . ?
N10F C15F 1.497(9) . ?
C4F C3F 1.375(11) . ?
C4F C5F 1.409(11) . ?
C3F H3F 0.9300 . ?
C3F C2F 1.372(12) . ?
C5F H5F 0.9300 . ?
C5F C01R 1.353(13) . ?
C01R H01R 0.9300 . ?
C01R C1F 1.400(13) . ?
C11F C16F 1.533(12) . ?
C11F C17F 1.525(13) . ?
C11F C12F 1.536(12) . ?
C19F H19A 0.9600 . ?
C19F H19B 0.9600 . ?
C19F H19C 0.9600 . ?
C19F C15F 1.538(12) . ?
C2F H2F 0.9300 . ?
C2F C1F 1.402(12) . ?
C16F H16A 0.9600 . ?
C16F H16B 0.9600 . ?
C16F H16C 0.9600 . ?
C17F H17A 0.9600 . ?
C17F H17B 0.9600 . ?
C17F H17C 0.9600 . ?
C12F H12A 0.9700 . ?
C12F H12B 0.9700 . ?
C12F C13F 1.475(14) . ?
C14F H14A 0.9700 . ?
C14F H14B 0.9700 . ?
C14F C15F 1.542(12) . ?
C14F C13F 1.503(13) . ?
C15F C18F 1.519(13) . ?
C13F H13A 0.9700 . ?
C13F H13B 0.9700 . ?
C18F H18A 0.9600 . ?
C18F H18B 0.9600 . ?
C18F H18C 0.9600 . ?
O8C N7C 1.189(9) . ?
O9C N7C 1.214(9) . ?
O10C N11C 1.468(7) . ?
O10C C4C 1.341(8) . ?
N11C C12C 1.474(9) . ?
N11C C16C 1.495(8) . ?
N7C C1C 1.467(10) . ?
C4C C5C 1.402(10) . ?
C4C C3C 1.403(10) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.396(11) . ?
C12C C17C 1.531(11) . ?
C12C C18C 1.544(12) . ?
C12C C13C 1.529(11) . ?
C2C H2C 0.9300 . ?
C2C C1C 1.413(11) . ?
C2C C3C 1.351(11) . ?
C17C H17D 0.9600 . ?
C17C H17E 0.9600 . ?
C17C H17F 0.9600 . ?
C1C C6C 1.374(11) . ?
C14C H14C 0.9700 . ?
C14C H14D 0.9700 . ?
C14C C15C 1.494(14) . ?
C14C C13C 1.488(12) . ?
C3C H3C 0.9300 . ?
C16C C20C 1.519(10) . ?
C16C C15C 1.549(11) . ?
C16C C19C 1.526(10) . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C18C H18D 0.9600 . ?
C18C H18E 0.9600 . ?
C18C H18F 0.9600 . ?
C19C H19D 0.9600 . ?
C19C H19E 0.9600 . ?
C19C H19F 0.9600 . ?
C13C H13C 0.9700 . ?
C13C H13D 0.9700 . ?
C6C H6C 0.9300 . ?
O8J N7J 1.228(10) . ?
O10J N11J 1.456(6) . ?
O10J C4J 1.375(8) . ?
O9J N7J 1.209(10) . ?
N11J C12J 1.479(9) . ?
N11J C16J 1.483(10) . ?
N7J C1J 1.482(9) . ?
C1J C2J 1.365(12) . ?
C1J C6J 1.338(12) . ?
C2J H2J 0.9300 . ?
C2J C3J 1.366(11) . ?
C4J C3J 1.411(10) . ?
C4J C5J 1.357(11) . ?
C21J H21A 0.9600 . ?
C21J H21B 0.9600 . ?
C21J H21C 0.9600 . ?
C21J C12J 1.525(12) . ?
C12J C13J 1.536(11) . ?
C12J C19J 1.549(10) . ?
C18J H18G 0.9600 . ?
C18J H18H 0.9600 . ?
C18J H18I 0.9600 . ?
C18J C16J 1.553(12) . ?
C14J H14E 0.9700 . ?
C14J H14F 0.9700 . ?
C14J C13J 1.500(13) . ?
C14J C15J 1.508(13) . ?
C3J H3J 0.9300 . ?
C6J H6J 0.9300 . ?
C6J C5J 1.434(10) . ?
C13J H13E 0.9700 . ?
C13J H13F 0.9700 . ?
C15J H15C 0.9700 . ?
C15J H15D 0.9700 . ?
C15J C16J 1.526(12) . ?
C16J C17J 1.516(12) . ?
C5J H5J 0.9300 . ?
C19J H19G 0.9600 . ?
C19J H19H 0.9600 . ?
C19J H19I 0.9600 . ?
C17J H17G 0.9600 . ?
C17J H17H 0.9600 . ?
C17J H17I 0.9600 . ?
O9G N7G 1.253(10) . ?
O10G N11G 1.445(6) . ?
O10G C4G 1.374(8) . ?
O8G N7G 1.206(10) . ?
N11G C16G 1.497(8) . ?
N11G C12G 1.512(8) . ?
N7G C1G 1.450(9) . ?
C3G H3G 0.9300 . ?
C3G C4G 1.372(9) . ?
C3G C2G 1.358(10) . ?
C4G C5G 1.376(10) . ?
C1G C2G 1.366(10) . ?
C1G C6G 1.379(11) . ?
C19G H19J 0.9600 . ?
C19G H19K 0.9600 . ?
C19G H19L 0.9600 . ?
C19G C16G 1.525(10) . ?
C2G H2G 0.9300 . ?
C14G H14G 0.9700 . ?
C14G H14H 0.9700 . ?
C14G C15G 1.508(11) . ?
C14G C13G 1.507(13) . ?
C6G H6G 0.9300 . ?
C6G C5G 1.399(11) . ?
C16G C15G 1.513(9) . ?
C16G C21G 1.537(9) . ?
C12G C13G 1.541(10) . ?
C12G C18G 1.526(13) . ?
C12G C17G 1.521(12) . ?
C15G H15E 0.9700 . ?
C15G H15F 0.9700 . ?
C5G H5G 0.9300 . ?
C13G H13G 0.9700 . ?
C13G H13H 0.9700 . ?
C21G H21D 0.9600 . ?
C21G H21E 0.9600 . ?
C21G H21F 0.9600 . ?
C18G H18J 0.9600 . ?
C18G H18K 0.9600 . ?
C18G H18L 0.9600 . ?
C17G H17J 0.9600 . ?
C17G H17K 0.9600 . ?
C17G H17L 0.9600 . ?
O8D N7D 1.208(10) . ?
O9D N7D 1.201(9) . ?
O10D N11D 1.453(7) . ?
O10D C4D 1.381(8) . ?
N7D C1D 1.491(9) . ?
N11D C12D 1.479(8) . ?
N11D C16D 1.498(9) . ?
C12D C13D 1.524(11) . ?
C12D C20D 1.534(12) . ?
C12D C19D 1.557(10) . ?
C3D H3D 0.9300 . ?
C3D C2D 1.389(10) . ?
C3D C4D 1.374(11) . ?
C20G H20D 0.9600 . ?
C20G H20E 0.9600 . ?
C20G H20F 0.9600 . ?
C20G C16D 1.522(12) . ?
C2D H2D 0.9300 . ?
C2D C1D 1.360(11) . ?
C16D C17D 1.524(11) . ?
C16D C15D 1.540(12) . ?
C13D H13I 0.9700 . ?
C13D H13J 0.9700 . ?
C13D C14D 1.530(13) . ?
C20D H20G 0.9600 . ?
C20D H20H 0.9600 . ?
C20D H20I 0.9600 . ?
C4D C5D 1.387(11) . ?
C14D H14I 0.9700 . ?
C14D H14J 0.9700 . ?
C14D C15D 1.524(12) . ?
C1D C6D 1.357(11) . ?
C6D H6D 0.9300 . ?
C6D C5D 1.373(12) . ?
C19D H19M 0.9600 . ?
C19D H19N 0.9600 . ?
C19D H19O 0.9600 . ?
C17D H17M 0.9600 . ?
C17D H17N 0.9600 . ?
C17D H17O 0.9600 . ?
C15D H15G 0.9700 . ?
C15D H15H 0.9700 . ?
C5D H5D 0.9300 . ?
O8A N7A 1.201(10) . ?
O10A N11A 1.455(6) . ?
O10A C4A 1.384(8) . ?
O9A N7A 1.254(10) . ?
N11A C21A 1.496(8) . ?
N11A C12A 1.512(9) . ?
N7A C1A 1.468(9) . ?
C21A C19A 1.506(12) . ?
C21A C15A 1.529(10) . ?
C21A C20A 1.545(12) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.368(10) . ?
C5A C6A 1.414(11) . ?
C4A C3A 1.370(9) . ?
C19A H19P 0.9600 . ?
C19A H19Q 0.9600 . ?
C19A H19R 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.373(10) . ?
C17A H17P 0.9600 . ?
C17A H17Q 0.9600 . ?
C17A H17R 0.9600 . ?
C17A C12A 1.527(11) . ?
C18A H18M 0.9600 . ?
C18A H18N 0.9600 . ?
C18A H18O 0.9600 . ?
C18A C12A 1.538(10) . ?
C15A H15I 0.9700 . ?
C15A H15J 0.9700 . ?
C15A C14A 1.534(13) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.362(10) . ?
C13A H13K 0.9700 . ?
C13A H13L 0.9700 . ?
C13A C12A 1.511(9) . ?
C13A C14A 1.516(11) . ?
C20A H20J 0.9600 . ?
C20A H20K 0.9600 . ?
C20A H20L 0.9600 . ?
C1A C6A 1.375(10) . ?
C6A H6A 0.9300 . ?
C14A H14K 0.9700 . ?
C14A H14L 0.9700 . ?
O10E N11E 1.453(6) . ?
O10E C4E 1.361(8) . ?
O8E N7E 1.219(10) . ?
O9E N7E 1.248(10) . ?
N11E C14E 1.470(8) . ?
N11E C18E 1.496(8) . ?
N7E C1E 1.452(10) . ?
C2E H2E 0.9300 . ?
C2E C1E 1.386(10) . ?
C2E C3E 1.357(10) . ?
C4E C3E 1.401(9) . ?
C4E C5E 1.388(10) . ?
C21E H21G 0.9600 . ?
C21E H21H 0.9600 . ?
C21E H21I 0.9600 . ?
C21E C14E 1.527(10) . ?
C17E H17S 0.9700 . ?
C17E H17T 0.9700 . ?
C17E C16E 1.520(13) . ?
C17E C18E 1.520(9) . ?
C20E H20M 0.9600 . ?
C20E H20N 0.9600 . ?
C20E H20O 0.9600 . ?
C20E C18E 1.513(11) . ?
C16E H16D 0.9700 . ?
C16E H16E 0.9700 . ?
C16E C13E 1.501(12) . ?
C13E H13M 0.9700 . ?
C13E H13N 0.9700 . ?
C13E C14E 1.554(9) . ?
C6E H6E 0.9300 . ?
C6E C1E 1.383(10) . ?
C6E C5E 1.377(11) . ?
C19E H19S 0.9600 . ?
C19E H19T 0.9600 . ?
C19E H19U 0.9600 . ?
C19E C18E 1.542(13) . ?
C14E C22E 1.501(11) . ?
C3E H3E 0.9300 . ?
C22E H22A 0.9600 . ?
C22E H22B 0.9600 . ?
C22E H22C 0.9600 . ?
C5E H5E 0.9300 . ?
O9B N7B 1.191(10) . ?
O10B N11B 1.466(6) . ?
O10B C4B 1.358(7) . ?
O8B N7B 1.250(10) . ?
N11B C12B 1.488(8) . ?
N11B C17B 1.499(8) . ?
N7B C1B 1.479(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.347(11) . ?
C5B C4B 1.399(10) . ?
C6B H6B 0.9300 . ?
C6B C1B 1.382(10) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.380(9) . ?
C3B C2B 1.383(9) . ?
C18B H18P 0.9600 . ?
C18B H18Q 0.9600 . ?
C18B H18R 0.9600 . ?
C18B C17B 1.520(10) . ?
C12B C20B 1.519(12) . ?
C12B C19B 1.544(13) . ?
C12B C13B 1.525(10) . ?
C20B H20P 0.9600 . ?
C20B H20Q 0.9600 . ?
C20B H20R 0.9600 . ?
C16B H16F 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B C17B 1.543(10) . ?
C17B C15B 1.531(9) . ?
C14B H14M 0.9700 . ?
C14B H14N 0.9700 . ?
C14B C13B 1.524(13) . ?
C14B C15B 1.490(11) . ?
C19B H19V 0.9600 . ?
C19B H19W 0.9600 . ?
C19B H19X 0.9600 . ?
C13B H13O 0.9700 . ?
C13B H13P 0.9700 . ?
C2B H2B 0.9300 . ?
C2B C1B 1.362(10) . ?
C15B H15K 0.9700 . ?
C15B H15L 0.9700 . ?

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
C4F O9F N10F 114.2(5) . . ?
O7F N6F C1F 118.3(8) . . ?
O8F N6F O7F 122.5(8) . . ?
O8F N6F C1F 119.2(9) . . ?
O9F N10F C11F 107.2(5) . . ?
O9F N10F C15F 106.4(5) . . ?
C11F N10F C15F 118.8(5) . . ?
O9F C4F C3F 114.6(6) . . ?
O9F C4F C5F 125.0(7) . . ?
C3F C4F C5F 120.4(7) . . ?
C4F C3F H3F 119.9 . . ?
C2F C3F C4F 120.2(8) . . ?
C2F C3F H3F 119.9 . . ?
C4F C5F H5F 120.6 . . ?
C01R C5F C4F 118.7(8) . . ?
C01R C5F H5F 120.6 . . ?
C5F C01R H01R 118.9 . . ?
C5F C01R C1F 122.1(8) . . ?
C1F C01R H01R 118.9 . . ?
N10F C11F C16F 114.9(7) . . ?
N10F C11F C17F 106.0(7) . . ?
N10F C11F C12F 105.8(6) . . ?
C16F C11F C12F 111.2(7) . . ?
C17F C11F C16F 108.8(8) . . ?
C17F C11F C12F 110.1(8) . . ?
H19A C19F H19B 109.5 . . ?
H19A C19F H19C 109.5 . . ?
H19B C19F H19C 109.5 . . ?
C15F C19F H19A 109.5 . . ?
C15F C19F H19B 109.5 . . ?
C15F C19F H19C 109.5 . . ?
C3F C2F H2F 119.8 . . ?
C3F C2F C1F 120.5(8) . . ?
C1F C2F H2F 119.8 . . ?
C11F C16F H16A 109.5 . . ?
C11F C16F H16B 109.5 . . ?
C11F C16F H16C 109.5 . . ?
H16A C16F H16B 109.5 . . ?
H16A C16F H16C 109.5 . . ?
H16B C16F H16C 109.5 . . ?
C11F C17F H17A 109.5 . . ?
C11F C17F H17B 109.5 . . ?
C11F C17F H17C 109.5 . . ?
H17A C17F H17B 109.5 . . ?
H17A C17F H17C 109.5 . . ?
H17B C17F H17C 109.5 . . ?
C11F C12F H12A 108.9 . . ?
C11F C12F H12B 108.9 . . ?
H12A C12F H12B 107.7 . . ?
C13F C12F C11F 113.4(7) . . ?
C13F C12F H12A 108.9 . . ?
C13F C12F H12B 108.9 . . ?
H14A C14F H14B 107.8 . . ?
C15F C14F H14A 109.1 . . ?
C15F C14F H14B 109.1 . . ?
C13F C14F H14A 109.1 . . ?
C13F C14F H14B 109.1 . . ?
C13F C14F C15F 112.6(7) . . ?
N10F C15F C19F 106.1(7) . . ?
N10F C15F C14F 105.3(6) . . ?
N10F C15F C18F 115.4(7) . . ?
C19F C15F C14F 109.0(7) . . ?
C18F C15F C19F 109.0(8) . . ?
C18F C15F C14F 111.8(8) . . ?
C01R C1F N6F 121.6(8) . . ?
C01R C1F C2F 118.0(7) . . ?
C2F C1F N6F 120.4(8) . . ?
C12F C13F C14F 109.9(7) . . ?
C12F C13F H13A 109.7 . . ?
C12F C13F H13B 109.7 . . ?
C14F C13F H13A 109.7 . . ?
C14F C13F H13B 109.7 . . ?
H13A C13F H13B 108.2 . . ?
C15F C18F H18A 109.5 . . ?
C15F C18F H18B 109.5 . . ?
C15F C18F H18C 109.5 . . ?
H18A C18F H18B 109.5 . . ?
H18A C18F H18C 109.5 . . ?
H18B C18F H18C 109.5 . . ?
C4C O10C N11C 112.0(5) . . ?
O10C N11C C12C 106.9(5) . . ?
O10C N11C C16C 106.4(5) . . ?
C12C N11C C16C 118.3(5) . . ?
O8C N7C O9C 124.8(7) . . ?
O8C N7C C1C 117.3(7) . . ?
O9C N7C C1C 117.8(7) . . ?
O10C C4C C5C 114.7(6) . . ?
O10C C4C C3C 126.3(6) . . ?
C5C C4C C3C 119.0(6) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C C4C 120.3(7) . . ?
C6C C5C H5C 119.8 . . ?
N11C C12C C17C 107.7(6) . . ?
N11C C12C C18C 116.6(7) . . ?
N11C C12C C13C 106.4(6) . . ?
C17C C12C C18C 107.2(7) . . ?
C13C C12C C17C 108.9(7) . . ?
C13C C12C C18C 109.8(7) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C3C C2C C1C 119.9(7) . . ?
C12C C17C H17D 109.5 . . ?
C12C C17C H17E 109.5 . . ?
C12C C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C2C C1C N7C 118.9(7) . . ?
C6C C1C N7C 120.4(6) . . ?
C6C C1C C2C 120.7(7) . . ?
H14C C14C H14D 107.9 . . ?
C15C C14C H14C 109.2 . . ?
C15C C14C H14D 109.2 . . ?
C13C C14C H14C 109.2 . . ?
C13C C14C H14D 109.2 . . ?
C13C C14C C15C 112.1(7) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C C4C 120.8(7) . . ?
C2C C3C H3C 119.6 . . ?
N11C C16C C20C 117.5(6) . . ?
N11C C16C C15C 105.3(5) . . ?
N11C C16C C19C 106.7(6) . . ?
C20C C16C C15C 111.4(6) . . ?
C20C C16C C19C 107.2(7) . . ?
C19C C16C C15C 108.3(7) . . ?
C16C C20C H20A 109.5 . . ?
C16C C20C H20B 109.5 . . ?
C16C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C14C C15C C16C 112.6(7) . . ?
C14C C15C H15A 109.1 . . ?
C14C C15C H15B 109.1 . . ?
C16C C15C H15A 109.1 . . ?
C16C C15C H15B 109.1 . . ?
H15A C15C H15B 107.8 . . ?
C12C C18C H18D 109.5 . . ?
C12C C18C H18E 109.5 . . ?
C12C C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C16C C19C H19D 109.5 . . ?
C16C C19C H19E 109.5 . . ?
C16C C19C H19F 109.5 . . ?
H19D C19C H19E 109.5 . . ?
H19D C19C H19F 109.5 . . ?
H19E C19C H19F 109.5 . . ?
C12C C13C H13C 109.0 . . ?
C12C C13C H13D 109.0 . . ?
C14C C13C C12C 112.7(7) . . ?
C14C C13C H13C 109.0 . . ?
C14C C13C H13D 109.0 . . ?
H13C C13C H13D 107.8 . . ?
C5C C6C H6C 120.4 . . ?
C1C C6C C5C 119.1(7) . . ?
C1C C6C H6C 120.4 . . ?
C4J O10J N11J 113.0(5) . . ?
O10J N11J C12J 105.9(5) . . ?
O10J N11J C16J 106.7(5) . . ?
C12J N11J C16J 119.7(5) . . ?
O8J N7J C1J 117.9(8) . . ?
O9J N7J O8J 124.0(7) . . ?
O9J N7J C1J 118.0(7) . . ?
C2J C1J N7J 118.6(7) . . ?
C6J C1J N7J 116.8(7) . . ?
C6J C1J C2J 124.6(7) . . ?
C1J C2J H2J 120.7 . . ?
C1J C2J C3J 118.6(7) . . ?
C3J C2J H2J 120.7 . . ?
O10J C4J C3J 114.2(6) . . ?
C5J C4J O10J 124.4(6) . . ?
C5J C4J C3J 121.2(6) . . ?
H21A C21J H21B 109.5 . . ?
H21A C21J H21C 109.5 . . ?
H21B C21J H21C 109.5 . . ?
C12J C21J H21A 109.5 . . ?
C12J C21J H21B 109.5 . . ?
C12J C21J H21C 109.5 . . ?
N11J C12J C21J 109.2(6) . . ?
N11J C12J C13J 105.1(6) . . ?
N11J C12J C19J 117.6(7) . . ?
C21J C12J C13J 108.0(7) . . ?
C21J C12J C19J 107.3(7) . . ?
C13J C12J C19J 109.3(6) . . ?
H18G C18J H18H 109.5 . . ?
H18G C18J H18I 109.5 . . ?
H18H C18J H18I 109.5 . . ?
C16J C18J H18G 109.5 . . ?
C16J C18J H18H 109.5 . . ?
C16J C18J H18I 109.5 . . ?
H14E C14J H14F 108.2 . . ?
C13J C14J H14E 109.7 . . ?
C13J C14J H14F 109.7 . . ?
C13J C14J C15J 110.0(7) . . ?
C15J C14J H14E 109.7 . . ?
C15J C14J H14F 109.7 . . ?
C2J C3J C4J 119.1(8) . . ?
C2J C3J H3J 120.5 . . ?
C4J C3J H3J 120.5 . . ?
C1J C6J H6J 121.3 . . ?
C1J C6J C5J 117.5(8) . . ?
C5J C6J H6J 121.3 . . ?
C12J C13J H13E 108.5 . . ?
C12J C13J H13F 108.5 . . ?
C14J C13J C12J 114.9(6) . . ?
C14J C13J H13E 108.5 . . ?
C14J C13J H13F 108.5 . . ?
H13E C13J H13F 107.5 . . ?
C14J C15J H15C 109.1 . . ?
C14J C15J H15D 109.1 . . ?
C14J C15J C16J 112.7(7) . . ?
H15C C15J H15D 107.8 . . ?
C16J C15J H15C 109.1 . . ?
C16J C15J H15D 109.1 . . ?
N11J C16J C18J 116.6(8) . . ?
N11J C16J C15J 106.2(6) . . ?
N11J C16J C17J 108.9(6) . . ?
C15J C16J C18J 110.1(7) . . ?
C17J C16J C18J 106.9(7) . . ?
C17J C16J C15J 107.8(8) . . ?
C4J C5J C6J 118.8(7) . . ?
C4J C5J H5J 120.6 . . ?
C6J C5J H5J 120.6 . . ?
C12J C19J H19G 109.5 . . ?
C12J C19J H19H 109.5 . . ?
C12J C19J H19I 109.5 . . ?
H19G C19J H19H 109.5 . . ?
H19G C19J H19I 109.5 . . ?
H19H C19J H19I 109.5 . . ?
C16J C17J H17G 109.5 . . ?
C16J C17J H17H 109.5 . . ?
C16J C17J H17I 109.5 . . ?
H17G C17J H17H 109.5 . . ?
H17G C17J H17I 109.5 . . ?
H17H C17J H17I 109.5 . . ?
C4G O10G N11G 114.9(4) . . ?
O10G N11G C16G 107.1(4) . . ?
O10G N11G C12G 106.4(4) . . ?
C16G N11G C12G 117.9(5) . . ?
O9G N7G C1G 117.4(7) . . ?
O8G N7G O9G 122.3(7) . . ?
O8G N7G C1G 120.2(8) . . ?
C4G C3G H3G 119.9 . . ?
C2G C3G H3G 119.9 . . ?
C2G C3G C4G 120.2(6) . . ?
O10G C4G C5G 123.6(6) . . ?
C3G C4G O10G 115.0(5) . . ?
C3G C4G C5G 121.4(6) . . ?
C2G C1G N7G 119.9(7) . . ?
C2G C1G C6G 120.9(6) . . ?
C6G C1G N7G 119.2(6) . . ?
H19J C19G H19K 109.5 . . ?
H19J C19G H19L 109.5 . . ?
H19K C19G H19L 109.5 . . ?
C16G C19G H19J 109.5 . . ?
C16G C19G H19K 109.5 . . ?
C16G C19G H19L 109.5 . . ?
C3G C2G C1G 119.9(7) . . ?
C3G C2G H2G 120.1 . . ?
C1G C2G H2G 120.1 . . ?
H14G C14G H14H 108.2 . . ?
C15G C14G H14G 109.7 . . ?
C15G C14G H14H 109.7 . . ?
C13G C14G H14G 109.7 . . ?
C13G C14G H14H 109.7 . . ?
C13G C14G C15G 109.8(6) . . ?
C1G C6G H6G 120.2 . . ?
C1G C6G C5G 119.7(6) . . ?
C5G C6G H6G 120.2 . . ?
N11G C16G C19G 115.4(6) . . ?
N11G C16G C15G 106.2(5) . . ?
N11G C16G C21G 105.8(5) . . ?
C19G C16G C21G 108.6(6) . . ?
C15G C16G C19G 112.3(6) . . ?
C15G C16G C21G 108.0(6) . . ?
N11G C12G C13G 105.6(5) . . ?
N11G C12G C18G 105.2(7) . . ?
N11G C12G C17G 115.8(7) . . ?
C18G C12G C13G 109.8(7) . . ?
C17G C12G C13G 110.3(7) . . ?
C17G C12G C18G 109.9(8) . . ?
C14G C15G C16G 112.5(6) . . ?
C14G C15G H15E 109.1 . . ?
C14G C15G H15F 109.1 . . ?
C16G C15G H15E 109.1 . . ?
C16G C15G H15F 109.1 . . ?
H15E C15G H15F 107.8 . . ?
C4G C5G C6G 118.0(7) . . ?
C4G C5G H5G 121.0 . . ?
C6G C5G H5G 121.0 . . ?
C14G C13G C12G 113.0(6) . . ?
C14G C13G H13G 109.0 . . ?
C14G C13G H13H 109.0 . . ?
C12G C13G H13G 109.0 . . ?
C12G C13G H13H 109.0 . . ?
H13G C13G H13H 107.8 . . ?
C16G C21G H21D 109.5 . . ?
C16G C21G H21E 109.5 . . ?
C16G C21G H21F 109.5 . . ?
H21D C21G H21E 109.5 . . ?
H21D C21G H21F 109.5 . . ?
H21E C21G H21F 109.5 . . ?
C12G C18G H18J 109.5 . . ?
C12G C18G H18K 109.5 . . ?
C12G C18G H18L 109.5 . . ?
H18J C18G H18K 109.5 . . ?
H18J C18G H18L 109.5 . . ?
H18K C18G H18L 109.5 . . ?
C12G C17G H17J 109.5 . . ?
C12G C17G H17K 109.5 . . ?
C12G C17G H17L 109.5 . . ?
H17J C17G H17K 109.5 . . ?
H17J C17G H17L 109.5 . . ?
H17K C17G H17L 109.5 . . ?
C4D O10D N11D 113.4(4) . . ?
O8D N7D C1D 118.4(7) . . ?
O9D N7D O8D 123.1(7) . . ?
O9D N7D C1D 118.5(7) . . ?
O10D N11D C12D 106.6(5) . . ?
O10D N11D C16D 106.0(5) . . ?
C12D N11D C16D 119.9(5) . . ?
N11D C12D C13D 106.1(6) . . ?
N11D C12D C20D 108.5(6) . . ?
N11D C12D C19D 115.3(6) . . ?
C13D C12D C20D 108.0(7) . . ?
C13D C12D C19D 110.4(6) . . ?
C20D C12D C19D 108.3(7) . . ?
C2D C3D H3D 120.5 . . ?
C4D C3D H3D 120.5 . . ?
C4D C3D C2D 118.9(7) . . ?
H20D C20G H20E 109.5 . . ?
H20D C20G H20F 109.5 . . ?
H20E C20G H20F 109.5 . . ?
C16D C20G H20D 109.5 . . ?
C16D C20G H20E 109.5 . . ?
C16D C20G H20F 109.5 . . ?
C3D C2D H2D 120.4 . . ?
C1D C2D C3D 119.1(7) . . ?
C1D C2D H2D 120.4 . . ?
N11D C16D C20G 115.8(7) . . ?
N11D C16D C17D 107.2(6) . . ?
N11D C16D C15D 104.4(6) . . ?
C20G C16D C17D 108.9(7) . . ?
C20G C16D C15D 110.6(7) . . ?
C17D C16D C15D 109.6(7) . . ?
C12D C13D H13I 108.9 . . ?
C12D C13D H13J 108.9 . . ?
C12D C13D C14D 113.3(6) . . ?
H13I C13D H13J 107.7 . . ?
C14D C13D H13I 108.9 . . ?
C14D C13D H13J 108.9 . . ?
C12D C20D H20G 109.5 . . ?
C12D C20D H20H 109.5 . . ?
C12D C20D H20I 109.5 . . ?
H20G C20D H20H 109.5 . . ?
H20G C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
O10D C4D C5D 115.4(6) . . ?
C3D C4D O10D 124.0(6) . . ?
C3D C4D C5D 120.5(6) . . ?
C13D C14D H14I 110.1 . . ?
C13D C14D H14J 110.1 . . ?
H14I C14D H14J 108.4 . . ?
C15D C14D C13D 108.0(6) . . ?
C15D C14D H14I 110.1 . . ?
C15D C14D H14J 110.1 . . ?
C2D C1D N7D 118.2(6) . . ?
C6D C1D N7D 118.8(6) . . ?
C6D C1D C2D 122.9(6) . . ?
C1D C6D H6D 120.8 . . ?
C1D C6D C5D 118.4(7) . . ?
C5D C6D H6D 120.8 . . ?
C12D C19D H19M 109.5 . . ?
C12D C19D H19N 109.5 . . ?
C12D C19D H19O 109.5 . . ?
H19M C19D H19N 109.5 . . ?
H19M C19D H19O 109.5 . . ?
H19N C19D H19O 109.5 . . ?
C16D C17D H17M 109.5 . . ?
C16D C17D H17N 109.5 . . ?
C16D C17D H17O 109.5 . . ?
H17M C17D H17N 109.5 . . ?
H17M C17D H17O 109.5 . . ?
H17N C17D H17O 109.5 . . ?
C16D C15D H15G 108.8 . . ?
C16D C15D H15H 108.8 . . ?
C14D C15D C16D 113.9(7) . . ?
C14D C15D H15G 108.8 . . ?
C14D C15D H15H 108.8 . . ?
H15G C15D H15H 107.7 . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D C4D 120.2(7) . . ?
C6D C5D H5D 119.9 . . ?
C4A O10A N11A 114.2(4) . . ?
O10A N11A C21A 105.9(4) . . ?
O10A N11A C12A 107.3(4) . . ?
C21A N11A C12A 119.0(5) . . ?
O8A N7A O9A 123.0(7) . . ?
O8A N7A C1A 119.5(7) . . ?
O9A N7A C1A 117.5(7) . . ?
N11A C21A C19A 107.1(6) . . ?
N11A C21A C15A 105.7(5) . . ?
N11A C21A C20A 115.0(6) . . ?
C19A C21A C15A 108.5(7) . . ?
C19A C21A C20A 109.3(8) . . ?
C15A C21A C20A 110.9(7) . . ?
C4A C5A H5A 121.1 . . ?
C4A C5A C6A 117.8(6) . . ?
C6A C5A H5A 121.1 . . ?
C5A C4A O10A 123.9(6) . . ?
C5A C4A C3A 122.5(6) . . ?
C3A C4A O10A 113.6(6) . . ?
C21A C19A H19P 109.5 . . ?
C21A C19A H19Q 109.5 . . ?
C21A C19A H19R 109.5 . . ?
H19P C19A H19Q 109.5 . . ?
H19P C19A H19R 109.5 . . ?
H19Q C19A H19R 109.5 . . ?
C4A C3A H3A 120.1 . . ?
C4A C3A C2A 119.7(7) . . ?
C2A C3A H3A 120.1 . . ?
H17P C17A H17Q 109.5 . . ?
H17P C17A H17R 109.5 . . ?
H17Q C17A H17R 109.5 . . ?
C12A C17A H17P 109.5 . . ?
C12A C17A H17Q 109.5 . . ?
C12A C17A H17R 109.5 . . ?
H18M C18A H18N 109.5 . . ?
H18M C18A H18O 109.5 . . ?
H18N C18A H18O 109.5 . . ?
C12A C18A H18M 109.5 . . ?
C12A C18A H18N 109.5 . . ?
C12A C18A H18O 109.5 . . ?
C21A C15A H15I 108.8 . . ?
C21A C15A H15J 108.8 . . ?
C21A C15A C14A 113.7(6) . . ?
H15I C15A H15J 107.7 . . ?
C14A C15A H15I 108.8 . . ?
C14A C15A H15J 108.8 . . ?
C3A C2A H2A 120.6 . . ?
C1A C2A C3A 118.9(7) . . ?
C1A C2A H2A 120.6 . . ?
H13K C13A H13L 107.7 . . ?
C12A C13A H13K 108.8 . . ?
C12A C13A H13L 108.8 . . ?
C12A C13A C14A 113.7(6) . . ?
C14A C13A H13K 108.8 . . ?
C14A C13A H13L 108.8 . . ?
N11A C12A C17A 113.9(6) . . ?
N11A C12A C18A 105.8(6) . . ?
C17A C12A C18A 107.8(6) . . ?
C13A C12A N11A 105.2(5) . . ?
C13A C12A C17A 113.9(6) . . ?
C13A C12A C18A 109.9(6) . . ?
C21A C20A H20J 109.5 . . ?
C21A C20A H20K 109.5 . . ?
C21A C20A H20L 109.5 . . ?
H20J C20A H20K 109.5 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
C2A C1A N7A 117.9(7) . . ?
C2A C1A C6A 122.5(6) . . ?
C6A C1A N7A 119.5(7) . . ?
C5A C6A H6A 120.7 . . ?
C1A C6A C5A 118.6(7) . . ?
C1A C6A H6A 120.7 . . ?
C15A C14A H14K 110.1 . . ?
C15A C14A H14L 110.1 . . ?
C13A C14A C15A 108.0(6) . . ?
C13A C14A H14K 110.1 . . ?
C13A C14A H14L 110.1 . . ?
H14K C14A H14L 108.4 . . ?
C4E O10E N11E 115.1(4) . . ?
O10E N11E C14E 105.4(4) . . ?
O10E N11E C18E 107.4(4) . . ?
C14E N11E C18E 119.5(5) . . ?
O8E N7E O9E 124.2(7) . . ?
O8E N7E C1E 118.6(8) . . ?
O9E N7E C1E 117.2(7) . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C3E C2E C1E 119.9(6) . . ?
O10E C4E C3E 114.9(5) . . ?
O10E C4E C5E 125.5(6) . . ?
C5E C4E C3E 119.6(6) . . ?
H21G C21E H21H 109.5 . . ?
H21G C21E H21I 109.5 . . ?
H21H C21E H21I 109.5 . . ?
C14E C21E H21G 109.5 . . ?
C14E C21E H21H 109.5 . . ?
C14E C21E H21I 109.5 . . ?
H17S C17E H17T 107.7 . . ?
C16E C17E H17S 108.9 . . ?
C16E C17E H17T 108.9 . . ?
C18E C17E H17S 108.9 . . ?
C18E C17E H17T 108.9 . . ?
C18E C17E C16E 113.5(6) . . ?
H20M C20E H20N 109.5 . . ?
H20M C20E H20O 109.5 . . ?
H20N C20E H20O 109.5 . . ?
C18E C20E H20M 109.5 . . ?
C18E C20E H20N 109.5 . . ?
C18E C20E H20O 109.5 . . ?
C17E C16E H16D 109.5 . . ?
C17E C16E H16E 109.5 . . ?
H16D C16E H16E 108.1 . . ?
C13E C16E C17E 110.6(6) . . ?
C13E C16E H16D 109.5 . . ?
C13E C16E H16E 109.5 . . ?
C16E C13E H13M 109.1 . . ?
C16E C13E H13N 109.1 . . ?
C16E C13E C14E 112.3(6) . . ?
H13M C13E H13N 107.9 . . ?
C14E C13E H13M 109.1 . . ?
C14E C13E H13N 109.1 . . ?
C1E C6E H6E 120.9 . . ?
C5E C6E H6E 120.9 . . ?
C5E C6E C1E 118.3(6) . . ?
H19S C19E H19T 109.5 . . ?
H19S C19E H19U 109.5 . . ?
H19T C19E H19U 109.5 . . ?
C18E C19E H19S 109.5 . . ?
C18E C19E H19T 109.5 . . ?
C18E C19E H19U 109.5 . . ?
C2E C1E N7E 119.6(7) . . ?
C6E C1E N7E 118.8(7) . . ?
C6E C1E C2E 121.6(6) . . ?
N11E C14E C21E 107.9(5) . . ?
N11E C14E C13E 105.9(5) . . ?
N11E C14E C22E 117.2(6) . . ?
C21E C14E C13E 107.2(6) . . ?
C22E C14E C21E 108.7(6) . . ?
C22E C14E C13E 109.7(6) . . ?
C2E C3E C4E 119.8(6) . . ?
C2E C3E H3E 120.1 . . ?
C4E C3E H3E 120.1 . . ?
N11E C18E C17E 106.2(5) . . ?
N11E C18E C20E 115.1(6) . . ?
N11E C18E C19E 105.1(6) . . ?
C17E C18E C19E 109.4(7) . . ?
C20E C18E C17E 110.1(7) . . ?
C20E C18E C19E 110.6(7) . . ?
C14E C22E H22A 109.5 . . ?
C14E C22E H22B 109.5 . . ?
C14E C22E H22C 109.5 . . ?
H22A C22E H22B 109.5 . . ?
H22A C22E H22C 109.5 . . ?
H22B C22E H22C 109.5 . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E C4E 120.8(7) . . ?
C6E C5E H5E 119.6 . . ?
C4B O10B N11B 114.5(4) . . ?
O10B N11B C12B 106.4(4) . . ?
O10B N11B C17B 105.9(4) . . ?
C12B N11B C17B 119.3(5) . . ?
O9B N7B O8B 123.6(7) . . ?
O9B N7B C1B 119.1(7) . . ?
O8B N7B C1B 117.2(8) . . ?
C6B C5B H5B 119.4 . . ?
C6B C5B C4B 121.3(7) . . ?
C4B C5B H5B 119.4 . . ?
C5B C6B H6B 120.9 . . ?
C5B C6B C1B 118.3(7) . . ?
C1B C6B H6B 120.9 . . ?
C4B C3B H3B 120.0 . . ?
C4B C3B C2B 120.1(6) . . ?
C2B C3B H3B 120.0 . . ?
O10B C4B C5B 126.6(6) . . ?
O10B C4B C3B 114.3(5) . . ?
C3B C4B C5B 119.0(6) . . ?
H18P C18B H18Q 109.5 . . ?
H18P C18B H18R 109.5 . . ?
H18Q C18B H18R 109.5 . . ?
C17B C18B H18P 109.5 . . ?
C17B C18B H18Q 109.5 . . ?
C17B C18B H18R 109.5 . . ?
N11B C12B C20B 116.0(6) . . ?
N11B C12B C19B 106.2(6) . . ?
N11B C12B C13B 106.2(5) . . ?
C20B C12B C19B 108.8(7) . . ?
C20B C12B C13B 111.1(7) . . ?
C13B C12B C19B 108.0(7) . . ?
C12B C20B H20P 109.5 . . ?
C12B C20B H20Q 109.5 . . ?
C12B C20B H20R 109.5 . . ?
H20P C20B H20Q 109.5 . . ?
H20P C20B H20R 109.5 . . ?
H20Q C20B H20R 109.5 . . ?
H16F C16B H16G 109.5 . . ?
H16F C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C17B C16B H16F 109.5 . . ?
C17B C16B H16G 109.5 . . ?
C17B C16B H16H 109.5 . . ?
N11B C17B C18B 107.4(5) . . ?
N11B C17B C16B 114.7(6) . . ?
N11B C17B C15B 104.3(5) . . ?
C18B C17B C16B 108.9(6) . . ?
C18B C17B C15B 109.9(6) . . ?
C15B C17B C16B 111.4(6) . . ?
H14M C14B H14N 108.2 . . ?
C13B C14B H14M 109.7 . . ?
C13B C14B H14N 109.7 . . ?
C15B C14B H14M 109.7 . . ?
C15B C14B H14N 109.7 . . ?
C15B C14B C13B 109.7(6) . . ?
C12B C19B H19V 109.5 . . ?
C12B C19B H19W 109.5 . . ?
C12B C19B H19X 109.5 . . ?
H19V C19B H19W 109.5 . . ?
H19V C19B H19X 109.5 . . ?
H19W C19B H19X 109.5 . . ?
C12B C13B H13O 109.1 . . ?
C12B C13B H13P 109.1 . . ?
C14B C13B C12B 112.4(6) . . ?
C14B C13B H13O 109.1 . . ?
C14B C13B H13P 109.1 . . ?
H13O C13B H13P 107.8 . . ?
C3B C2B H2B 120.6 . . ?
C1B C2B C3B 118.7(6) . . ?
C1B C2B H2B 120.6 . . ?
C6B C1B N7B 119.5(7) . . ?
C2B C1B N7B 117.9(7) . . ?
C2B C1B C6B 122.6(6) . . ?
C17B C15B H15K 108.7 . . ?
C17B C15B H15L 108.7 . . ?
C14B C15B C17B 114.4(6) . . ?
C14B C15B H15K 108.7 . . ?
C14B C15B H15L 108.7 . . ?
H15K C15B H15L 107.6 . . ?

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
O9F N10F C11F C16F -53.7(8) . . . . ?
O9F N10F C11F C17F 66.4(8) . . . . ?
O9F N10F C11F C12F -176.8(6) . . . . ?
O9F N10F C15F C19F -67.2(7) . . . . ?
O9F N10F C15F C14F 177.4(6) . . . . ?
O9F N10F C15F C18F 53.7(8) . . . . ?
O9F C4F C3F C2F 178.4(7) . . . . ?
O9F C4F C5F C01R -178.0(8) . . . . ?
O7F N6F C1F C01R 6.7(11) . . . . ?
O7F N6F C1F C2F -175.7(8) . . . . ?
O8F N6F C1F C01R -174.7(8) . . . . ?
O8F N6F C1F C2F 2.9(11) . . . . ?
N10F O9F C4F C3F 169.3(6) . . . . ?
N10F O9F C4F C5F -10.0(10) . . . . ?
N10F C11F C12F C13F 54.5(9) . . . . ?
C4F O9F N10F C11F -112.5(6) . . . . ?
C4F O9F N10F C15F 119.4(6) . . . . ?
C4F C3F C2F C1F 2.3(13) . . . . ?
C4F C5F C01R C1F -3.2(13) . . . . ?
C3F C4F C5F C01R 2.7(12) . . . . ?
C3F C2F C1F N6F 179.6(7) . . . . ?
C3F C2F C1F C01R -2.7(12) . . . . ?
C5F C4F C3F C2F -2.2(12) . . . . ?
C5F C01R C1F N6F -179.1(8) . . . . ?
C5F C01R C1F C2F 3.2(12) . . . . ?
C11F N10F C15F C19F 172.0(7) . . . . ?
C11F N10F C15F C14F 56.5(8) . . . . ?
C11F N10F C15F C18F -67.2(9) . . . . ?
C11F C12F C13F C14F -58.2(10) . . . . ?
C16F C11F C12F C13F -70.9(9) . . . . ?
C17F C11F C12F C13F 168.6(8) . . . . ?
C15F N10F C11F C16F 66.8(9) . . . . ?
C15F N10F C11F C17F -173.1(8) . . . . ?
C15F N10F C11F C12F -56.3(8) . . . . ?
C15F C14F C13F C12F 58.3(10) . . . . ?
C13F C14F C15F N10F -54.3(9) . . . . ?
C13F C14F C15F C19F -167.7(8) . . . . ?
C13F C14F C15F C18F 71.7(10) . . . . ?
O8C N7C C1C C2C 173.6(8) . . . . ?
O8C N7C C1C C6C -5.6(11) . . . . ?
O9C N7C C1C C2C -4.1(10) . . . . ?
O9C N7C C1C C6C 176.7(7) . . . . ?
O10C N11C C12C C17C 64.9(8) . . . . ?
O10C N11C C12C C18C -55.6(7) . . . . ?
O10C N11C C12C C13C -178.4(5) . . . . ?
O10C N11C C16C C20C 53.6(7) . . . . ?
O10C N11C C16C C15C 178.3(5) . . . . ?
O10C N11C C16C C19C -66.8(7) . . . . ?
O10C C4C C5C C6C -178.3(7) . . . . ?
O10C C4C C3C C2C 179.4(7) . . . . ?
N11C O10C C4C C5C -167.0(6) . . . . ?
N11C O10C C4C C3C 12.9(9) . . . . ?
N11C C12C C13C C14C 53.4(9) . . . . ?
N11C C16C C15C C14C -52.9(8) . . . . ?
N7C C1C C6C C5C -178.0(7) . . . . ?
C4C O10C N11C C12C -120.3(6) . . . . ?
C4C O10C N11C C16C 112.3(6) . . . . ?
C4C C5C C6C C1C -2.9(12) . . . . ?
C5C C4C C3C C2C -0.7(11) . . . . ?
C12C N11C C16C C20C -66.7(8) . . . . ?
C12C N11C C16C C15C 58.0(8) . . . . ?
C12C N11C C16C C19C 172.9(7) . . . . ?
C2C C1C C6C C5C 2.9(11) . . . . ?
C17C C12C C13C C14C 169.2(8) . . . . ?
C1C C2C C3C C4C 0.6(11) . . . . ?
C3C C4C C5C C6C 1.9(12) . . . . ?
C3C C2C C1C N7C 179.1(7) . . . . ?
C3C C2C C1C C6C -1.7(11) . . . . ?
C16C N11C C12C C17C -175.1(7) . . . . ?
C16C N11C C12C C18C 64.4(8) . . . . ?
C16C N11C C12C C13C -58.4(8) . . . . ?
C20C C16C C15C C14C 75.5(9) . . . . ?
C15C C14C C13C C12C -55.1(10) . . . . ?
C18C C12C C13C C14C -73.7(10) . . . . ?
C19C C16C C15C C14C -166.8(7) . . . . ?
C13C C14C C15C C16C 55.2(10) . . . . ?
O8J N7J C1J C2J 7.5(11) . . . . ?
O8J N7J C1J C6J -173.4(8) . . . . ?
O10J N11J C12J C21J 68.2(7) . . . . ?
O10J N11J C12J C13J -176.1(5) . . . . ?
O10J N11J C12J C19J -54.3(8) . . . . ?
O10J N11J C16J C18J 54.9(8) . . . . ?
O10J N11J C16J C15J 178.0(6) . . . . ?
O10J N11J C16J C17J -66.1(8) . . . . ?
O10J C4J C3J C2J 179.8(7) . . . . ?
O10J C4J C5J C6J -179.4(7) . . . . ?
O9J N7J C1J C2J -174.6(8) . . . . ?
O9J N7J C1J C6J 4.6(11) . . . . ?
N11J O10J C4J C3J 170.7(6) . . . . ?
N11J O10J C4J C5J -14.2(10) . . . . ?
N11J C12J C13J C14J 51.8(8) . . . . ?
N7J C1J C2J C3J 179.4(7) . . . . ?
N7J C1J C6J C5J -179.5(7) . . . . ?
C1J C2J C3J C4J -2.2(12) . . . . ?
C1J C6J C5J C4J 2.6(12) . . . . ?
C2J C1J C6J C5J -0.4(12) . . . . ?
C4J O10J N11J C12J -111.6(6) . . . . ?
C4J O10J N11J C16J 119.8(6) . . . . ?
C21J C12J C13J C14J 168.2(7) . . . . ?
C12J N11J C16J C18J -65.2(9) . . . . ?
C12J N11J C16J C15J 57.9(8) . . . . ?
C12J N11J C16J C17J 173.8(7) . . . . ?
C14J C15J C16J N11J -54.2(9) . . . . ?
C14J C15J C16J C18J 72.9(10) . . . . ?
C14J C15J C16J C17J -170.8(8) . . . . ?
C3J C4J C5J C6J -4.6(12) . . . . ?
C6J C1J C2J C3J 0.3(12) . . . . ?
C13J C14J C15J C16J 55.5(10) . . . . ?
C15J C14J C13J C12J -54.9(10) . . . . ?
C16J N11J C12J C21J -171.3(7) . . . . ?
C16J N11J C12J C13J -55.6(8) . . . . ?
C16J N11J C12J C19J 66.2(9) . . . . ?
C5J C4J C3J C2J 4.5(12) . . . . ?
C19J C12J C13J C14J -75.3(9) . . . . ?
O9G N7G C1G C2G -0.5(11) . . . . ?
O9G N7G C1G C6G 178.9(8) . . . . ?
O10G N11G C16G C19G 52.4(7) . . . . ?
O10G N11G C16G C15G 177.6(5) . . . . ?
O10G N11G C16G C21G -67.8(6) . . . . ?
O10G N11G C12G C13G -176.2(6) . . . . ?
O10G N11G C12G C18G 67.8(7) . . . . ?
O10G N11G C12G C17G -53.8(8) . . . . ?
O10G C4G C5G C6G -179.8(7) . . . . ?
O8G N7G C1G C2G -178.9(8) . . . . ?
O8G N7G C1G C6G 0.5(11) . . . . ?
N11G O10G C4G C3G -178.5(5) . . . . ?
N11G O10G C4G C5G 0.4(9) . . . . ?
N11G C16G C15G C14G -56.3(8) . . . . ?
N11G C12G C13G C14G 53.4(9) . . . . ?
N7G C1G C2G C3G -179.9(7) . . . . ?
N7G C1G C6G C5G 179.0(7) . . . . ?
C3G C4G C5G C6G -1.0(11) . . . . ?
C4G O10G N11G C16G 114.7(6) . . . . ?
C4G O10G N11G C12G -118.3(6) . . . . ?
C4G C3G C2G C1G 0.2(10) . . . . ?
C1G C6G C5G C4G 1.7(11) . . . . ?
C19G C16G C15G C14G 70.8(8) . . . . ?
C2G C3G C4G O10G 179.0(6) . . . . ?
C2G C3G C4G C5G 0.1(10) . . . . ?
C2G C1G C6G C5G -1.6(11) . . . . ?
C6G C1G C2G C3G 0.6(10) . . . . ?
C16G N11G C12G C13G -55.9(8) . . . . ?
C16G N11G C12G C18G -172.0(6) . . . . ?
C16G N11G C12G C17G 66.4(9) . . . . ?
C12G N11G C16G C19G -67.5(8) . . . . ?
C12G N11G C16G C15G 57.7(7) . . . . ?
C12G N11G C16G C21G 172.4(6) . . . . ?
C15G C14G C13G C12G -57.4(9) . . . . ?
C13G C14G C15G C16G 58.8(9) . . . . ?
C21G C16G C15G C14G -169.4(7) . . . . ?
C18G C12G C13G C14G 166.3(7) . . . . ?
C17G C12G C13G C14G -72.4(9) . . . . ?
O8D N7D C1D C2D -2.9(11) . . . . ?
O8D N7D C1D C6D 175.3(8) . . . . ?
O9D N7D C1D C2D 178.1(8) . . . . ?
O9D N7D C1D C6D -3.7(11) . . . . ?
O10D N11D C12D C13D 177.4(5) . . . . ?
O10D N11D C12D C20D -66.7(7) . . . . ?
O10D N11D C12D C19D 54.9(7) . . . . ?
O10D N11D C16D C20G -55.4(7) . . . . ?
O10D N11D C16D C17D 66.5(7) . . . . ?
O10D N11D C16D C15D -177.3(5) . . . . ?
O10D C4D C5D C6D -178.7(7) . . . . ?
N7D C1D C6D C5D -179.8(7) . . . . ?
N11D O10D C4D C3D 15.1(10) . . . . ?
N11D O10D C4D C5D -169.3(6) . . . . ?
N11D C12D C13D C14D -54.4(8) . . . . ?
N11D C16D C15D C14D 54.8(9) . . . . ?
C12D N11D C16D C20G 65.1(8) . . . . ?
C12D N11D C16D C17D -173.1(6) . . . . ?
C12D N11D C16D C15D -56.9(8) . . . . ?
C12D C13D C14D C15D 57.1(9) . . . . ?
C3D C2D C1D N7D 179.1(7) . . . . ?
C3D C2D C1D C6D 1.0(12) . . . . ?
C3D C4D C5D C6D -2.9(12) . . . . ?
C20G C16D C15D C14D -70.4(9) . . . . ?
C2D C3D C4D O10D 177.6(7) . . . . ?
C2D C3D C4D C5D 2.1(12) . . . . ?
C2D C1D C6D C5D -1.8(12) . . . . ?
C16D N11D C12D C13D 57.3(8) . . . . ?
C16D N11D C12D C20D 173.1(7) . . . . ?
C16D N11D C12D C19D -65.2(8) . . . . ?
C13D C14D C15D C16D -57.9(9) . . . . ?
C20D C12D C13D C14D -170.6(7) . . . . ?
C4D O10D N11D C12D 111.5(6) . . . . ?
C4D O10D N11D C16D -119.8(6) . . . . ?
C4D C3D C2D C1D -1.2(12) . . . . ?
C1D C6D C5D C4D 2.7(13) . . . . ?
C19D C12D C13D C14D 71.2(8) . . . . ?
C17D C16D C15D C14D 169.4(7) . . . . ?
O8A N7A C1A C2A -0.3(11) . . . . ?
O8A N7A C1A C6A 179.4(8) . . . . ?
O10A N11A C21A C19A -67.9(7) . . . . ?
O10A N11A C21A C15A 176.6(5) . . . . ?
O10A N11A C21A C20A 53.8(8) . . . . ?
O10A N11A C12A C17A -51.7(7) . . . . ?
O10A N11A C12A C18A 66.6(6) . . . . ?
O10A N11A C12A C13A -177.1(5) . . . . ?
O10A C4A C3A C2A 179.5(6) . . . . ?
O9A N7A C1A C2A 178.9(7) . . . . ?
O9A N7A C1A C6A -1.4(10) . . . . ?
N11A O10A C4A C5A -3.7(9) . . . . ?
N11A O10A C4A C3A 177.0(5) . . . . ?
N11A C21A C15A C14A -53.6(8) . . . . ?
N7A C1A C6A C5A -178.9(7) . . . . ?
C21A N11A C12A C17A 68.4(7) . . . . ?
C21A N11A C12A C18A -173.4(6) . . . . ?
C21A N11A C12A C13A -57.1(7) . . . . ?
C21A C15A C14A C13A 57.2(9) . . . . ?
C5A C4A C3A C2A 0.2(11) . . . . ?
C4A O10A N11A C21A 118.7(6) . . . . ?
C4A O10A N11A C12A -113.2(6) . . . . ?
C4A C5A C6A C1A -0.2(11) . . . . ?
C4A C3A C2A C1A 0.4(10) . . . . ?
C19A C21A C15A C14A -168.2(7) . . . . ?
C3A C2A C1A N7A 178.9(6) . . . . ?
C3A C2A C1A C6A -0.9(11) . . . . ?
C2A C1A C6A C5A 0.8(11) . . . . ?
C12A N11A C21A C19A 171.3(7) . . . . ?
C12A N11A C21A C15A 55.8(7) . . . . ?
C12A N11A C21A C20A -67.0(9) . . . . ?
C12A C13A C14A C15A -59.0(9) . . . . ?
C20A C21A C15A C14A 71.7(9) . . . . ?
C6A C5A C4A O10A -179.5(6) . . . . ?
C6A C5A C4A C3A -0.3(11) . . . . ?
C14A C13A C12A N11A 56.4(8) . . . . ?
C14A C13A C12A C17A -69.1(9) . . . . ?
C14A C13A C12A C18A 169.8(7) . . . . ?
O10E N11E C14E C21E 67.4(6) . . . . ?
O10E N11E C14E C13E -178.2(5) . . . . ?
O10E N11E C14E C22E -55.6(7) . . . . ?
O10E N11E C18E C17E 176.5(5) . . . . ?
O10E N11E C18E C20E 54.4(8) . . . . ?
O10E N11E C18E C19E -67.6(7) . . . . ?
O10E C4E C3E C2E -179.9(6) . . . . ?
O10E C4E C5E C6E 179.3(7) . . . . ?
O8E N7E C1E C2E 179.7(8) . . . . ?
O8E N7E C1E C6E -1.1(11) . . . . ?
O9E N7E C1E C2E 1.8(11) . . . . ?
O9E N7E C1E C6E -178.9(7) . . . . ?
N11E O10E C4E C3E 178.6(5) . . . . ?
N11E O10E C4E C5E -1.4(9) . . . . ?
C4E O10E N11E C14E -114.1(5) . . . . ?
C4E O10E N11E C18E 117.4(6) . . . . ?
C17E C16E C13E C14E -56.0(9) . . . . ?
C16E C17E C18E N11E -52.0(8) . . . . ?
C16E C17E C18E C20E 73.2(9) . . . . ?
C16E C17E C18E C19E -165.0(7) . . . . ?
C16E C13E C14E N11E 54.1(8) . . . . ?
C16E C13E C14E C21E 169.1(7) . . . . ?
C16E C13E C14E C22E -73.1(8) . . . . ?
C1E C2E C3E C4E 0.0(10) . . . . ?
C1E C6E C5E C4E 1.3(12) . . . . ?
C14E N11E C18E C17E 56.6(8) . . . . ?
C14E N11E C18E C20E -65.5(8) . . . . ?
C14E N11E C18E C19E 172.5(7) . . . . ?
C3E C2E C1E N7E 179.9(7) . . . . ?
C3E C2E C1E C6E 0.6(10) . . . . ?
C3E C4E C5E C6E -0.8(11) . . . . ?
C18E N11E C14E C21E -171.8(6) . . . . ?
C18E N11E C14E C13E -57.3(7) . . . . ?
C18E N11E C14E C22E 65.3(8) . . . . ?
C18E C17E C16E C13E 55.7(9) . . . . ?
C5E C4E C3E C2E 0.1(10) . . . . ?
C5E C6E C1E N7E 179.5(7) . . . . ?
C5E C6E C1E C2E -1.3(11) . . . . ?
O9B N7B C1B C6B 177.3(8) . . . . ?
O9B N7B C1B C2B -3.7(10) . . . . ?
O10B N11B C12B C20B -53.0(8) . . . . ?
O10B N11B C12B C19B 68.1(7) . . . . ?
O10B N11B C12B C13B -177.1(6) . . . . ?
O10B N11B C17B C18B -66.9(6) . . . . ?
O10B N11B C17B C16B 54.3(7) . . . . ?
O10B N11B C17B C15B 176.5(5) . . . . ?
O8B N7B C1B C6B -0.8(11) . . . . ?
O8B N7B C1B C2B 178.1(8) . . . . ?
N11B O10B C4B C5B 1.2(9) . . . . ?
N11B O10B C4B C3B -178.3(5) . . . . ?
N11B C12B C13B C14B 53.5(8) . . . . ?
N11B C17B C15B C14B -54.5(8) . . . . ?
C5B C6B C1B N7B -179.4(7) . . . . ?
C5B C6B C1B C2B 1.7(11) . . . . ?
C6B C5B C4B O10B -179.1(7) . . . . ?
C6B C5B C4B C3B 0.4(12) . . . . ?
C3B C2B C1B N7B -179.2(6) . . . . ?
C3B C2B C1B C6B -0.3(11) . . . . ?
C4B O10B N11B C12B -118.1(6) . . . . ?
C4B O10B N11B C17B 113.9(6) . . . . ?
C4B C5B C6B C1B -1.7(12) . . . . ?
C4B C3B C2B C1B -1.1(10) . . . . ?
C18B C17B C15B C14B -169.4(7) . . . . ?
C12B N11B C17B C18B 173.3(6) . . . . ?
C12B N11B C17B C16B -65.5(8) . . . . ?
C12B N11B C17B C15B 56.7(7) . . . . ?
C20B C12B C13B C14B -73.5(9) . . . . ?
C16B C17B C15B C14B 69.8(8) . . . . ?
C17B N11B C12B C20B 66.6(8) . . . . ?
C17B N11B C12B C19B -172.4(6) . . . . ?
C17B N11B C12B C13B -57.5(8) . . . . ?
C19B C12B C13B C14B 167.1(7) . . . . ?
C13B C14B C15B C17B 57.7(9) . . . . ?
C2B C3B C4B O10B -179.4(6) . . . . ?
C2B C3B C4B C5B 1.1(10) . . . . ?
C15B C14B C13B C12B -56.3(9) . . . . ?

_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 0.048 0.211 0.557 13.8 0.6 ?
2 -0.053 0.463 0.453 17.6 0.2 ?
3 -0.053 0.537 0.953 17.6 0.2 ?
4 0.048 0.789 0.057 13.8 0.6 ?
5 0.180 0.192 0.444 13.2 0.2 ?
6 0.180 0.808 0.944 13.2 0.2 ?
7 0.314 0.445 0.552 20.9 0.6 ?
8 0.314 0.555 0.052 20.9 0.6 ?
9 0.447 0.037 0.953 17.6 0.2 ?
10 0.447 0.963 0.453 17.6 0.2 ?
11 0.548 0.289 0.057 13.8 0.6 ?
12 0.548 0.711 0.557 13.8 0.6 ?
13 0.680 0.308 0.944 13.2 0.2 ?
14 0.680 0.692 0.444 13.2 0.2 ?
15 0.814 0.055 0.052 20.9 0.6 ?
16 0.814 0.945 0.552 20.9 0.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7(4)
2 0.3(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexanes'
