data_s
_audit_creation_date               2024-04-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C29 H26 B N3 O)'
_chemical_formula_sum              'C58 H52 B2 N6 O2'
_chemical_formula_weight           886.67
_chemical_absolute_configuration   rmad
_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'
 'B' 'B' 0.0090 0.0039 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     9.0688(2)
_cell_length_b                     16.1207(4)
_cell_length_c                     32.3718(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4732.6(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9868
_cell_measurement_temperature      200.00
_cell_measurement_theta_max        68.150
_cell_measurement_theta_min        2.730
_shelx_estimated_absorpt_T_max     0.943
_shelx_estimated_absorpt_T_min     0.843
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6674
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8862.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.244
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1872
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0527
_diffrn_reflns_av_unetI/netI       0.0221
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              77954
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.283
_diffrn_reflns_theta_min           2.730
_diffrn_ambient_temperature        200.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             50.0
_diffrn_source_power               2.5
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.782
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  8006
_reflns_number_total               8660
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.137
_refine_diff_density_min           -0.135
_refine_diff_density_rms           0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 3327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.14(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       627
_refine_ls_number_reflns           8660
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0382
_refine_ls_R_factor_gt             0.0343
_refine_ls_restrained_S_all        1.053
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0449P)²+0.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0859
_refine_ls_wR_factor_ref           0.0893
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01H(H01X), C01I(H01I)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C014(H014),
 C015(H015), C017(H017), C019(H019), C01A(H01D), C01B(H01U), C01C(H01V),
 C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01W), C01J(H01J), C01L(H01M),
 C01M(H01N), C01O(H01Z), C01R(H01), C01U(H2), C01V(H3), C01W(H4)
2.c Idealised Me refined as rotating group:
 C013(H01R,H01S,H01T), C018(H01A,H01B,H01C), C01K(H01H,H01K,H01L), C01N(H01Y,H,
 HA), C01S(H1,HB,HC), C01T(H01O,H01P,H01Q)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O001 O 0.75828(19) 0.30666(10) 0.70668(5) 0.0457(4) Uani 1 1 d . . . . .
 O002 O -0.34449(19) 0.46590(11) 0.77167(5) 0.0471(4) Uani 1 1 d . . . . .
 N003 N 0.6027(2) 0.41256(12) 0.69005(6) 0.0379(4) Uani 1 1 d . . . . .
 N004 N -0.1330(2) 0.39000(12) 0.77755(6) 0.0375(4) Uani 1 1 d . . . . .
 N005 N -0.2630(2) 0.54208(11) 0.85365(5) 0.0355(4) Uani 1 1 d . . . . .
 N006 N 0.1825(2) 0.44264(11) 0.60679(6) 0.0374(4) Uani 1 1 d . . . . .
 N007 N 0.6810(2) 0.23362(11) 0.62360(6) 0.0381(4) Uani 1 1 d . . . . .
 N008 N 0.1830(2) 0.30146(11) 0.88497(6) 0.0388(4) Uani 1 1 d . . . . .
 C009 C 0.6696(3) 0.33857(14) 0.68162(7) 0.0370(5) Uani 1 1 d . . . . .
 C00A C -0.2315(2) 0.44802(13) 0.79167(7) 0.0353(5) Uani 1 1 d . . . . .
 C00B C 0.5263(2) 0.34451(13) 0.61683(6) 0.0337(4) Uani 1 1 d . . . . .
 C00C C -0.0608(2) 0.45803(13) 0.85105(7) 0.0342(4) Uani 1 1 d . . . . .
 C00D C 0.5035(2) 0.45429(14) 0.66514(7) 0.0367(5) Uani 1 1 d . . . . .
 C00E C -0.1881(2) 0.48325(13) 0.83051(6) 0.0338(4) Uani 1 1 d . . . . .
 C00F C 0.5122(2) 0.29309(13) 0.58044(7) 0.0351(5) Uani 1 1 d . . . . .
 C00G C -0.0595(3) 0.50291(13) 0.88979(7) 0.0363(5) Uani 1 1 d . . . . .
 C00H C 0.4272(3) 0.29725(14) 0.54429(7) 0.0399(5) Uani 1 1 d . . . . .
 H00H H 0.358596 0.341033 0.540275 0.048 Uiso 1 1 calc R U . . .
 C00I C 0.6115(3) 0.22636(14) 0.58581(7) 0.0374(5) Uani 1 1 d . . . . .
 C00J C 0.6293(2) 0.30539(13) 0.64216(7) 0.0342(4) Uani 1 1 d . . . . .
 C00K C -0.0035(3) 0.36595(14) 0.79646(7) 0.0378(5) Uani 1 1 d . . . . .
 C00L C 0.4584(2) 0.42158(13) 0.62813(6) 0.0343(5) Uani 1 1 d . . . . .
 C00M C 0.0378(3) 0.39785(13) 0.83394(7) 0.0372(5) Uani 1 1 d . . . . .
 C00N C 0.0729(3) 0.46780(14) 0.57884(7) 0.0400(5) Uani 1 1 d . . . . .
 C00O C 0.6282(3) 0.16481(15) 0.55575(8) 0.0450(6) Uani 1 1 d . . . . .
 H00O H 0.694605 0.119884 0.559615 0.054 Uiso 1 1 calc R U . . .
 C00P C 0.4505(3) 0.53529(15) 0.68122(7) 0.0414(5) Uani 1 1 d . . . . .
 C00Q C -0.1849(3) 0.55451(13) 0.88951(7) 0.0365(5) Uani 1 1 d . . . . .
 C00R C 0.5450(3) 0.17164(16) 0.52035(8) 0.0486(6) Uani 1 1 d . . . . .
 H00R H 0.555793 0.131090 0.499269 0.058 Uiso 1 1 calc R U . . .
 C00S C 0.4454(3) 0.23635(14) 0.51458(7) 0.0450(6) Uani 1 1 d . . . . .
 H00S H 0.388961 0.238729 0.489873 0.054 Uiso 1 1 calc R U . . .
 C00T C 0.1116(3) 0.51813(14) 0.54477(7) 0.0420(5) Uani 1 1 d . . . . .
 C00U C 0.3060(3) 0.28368(15) 0.91016(7) 0.0411(5) Uani 1 1 d . . . . .
 C00V C -0.2186(3) 0.60765(15) 0.92226(7) 0.0432(5) Uani 1 1 d . . . . .
 H00V H -0.303364 0.642246 0.921628 0.052 Uiso 1 1 calc R U . . .
 C00W C -0.0004(3) 0.55622(16) 0.95675(7) 0.0482(6) Uani 1 1 d . . . . .
 H00W H 0.061466 0.556982 0.980418 0.058 Uiso 1 1 calc R U . . .
 C00X C 0.0336(3) 0.50418(15) 0.92435(7) 0.0432(5) Uani 1 1 d . . . . .
 H00X H 0.118548 0.469790 0.925420 0.052 Uiso 1 1 calc R U . . .
 C00Y C 0.3715(3) 0.51488(15) 0.56261(7) 0.0435(5) Uani 1 1 d . . . . .
 H00Y H 0.470960 0.529143 0.556720 0.052 Uiso 1 1 calc R U . . .
 C00Z C 0.4336(3) 0.33304(15) 0.90665(8) 0.0457(6) Uani 1 1 d . . . . .
 C010 C 0.3062(3) 0.21929(17) 0.93926(8) 0.0501(6) Uani 1 1 d . . . . .
 H010 H 0.220855 0.185783 0.942552 0.060 Uiso 1 1 calc R U . . .
 C011 C 0.2619(3) 0.54197(15) 0.53802(7) 0.0451(5) Uani 1 1 d . . . . .
 H011 H 0.284741 0.577801 0.515622 0.054 Uiso 1 1 calc R U . . .
 C012 C -0.1238(3) 0.60780(16) 0.95551(7) 0.0477(6) Uani 1 1 d . . . . .
 H012 H -0.142958 0.643841 0.978105 0.057 Uiso 1 1 calc R U . . .
 C013 C -0.3984(3) 0.58625(15) 0.84397(8) 0.0441(5) Uani 1 1 d . . . . .
 H01R H -0.376517 0.645207 0.839857 0.066 Uiso 1 1 calc R U . . .
 H01S H -0.468304 0.579995 0.866840 0.066 Uiso 1 1 calc R U . . .
 H01T H -0.441616 0.563316 0.818684 0.066 Uiso 1 1 calc R U . . .
 C014 C 0.5570(3) 0.25125(19) 0.95886(9) 0.0588(7) Uani 1 1 d . . . . .
 H014 H 0.641912 0.239518 0.975016 0.071 Uiso 1 1 calc R U . . .
 C015 C -0.0763(3) 0.44367(17) 0.58229(9) 0.0526(6) Uani 1 1 d . . . . .
 H015 H -0.105799 0.409614 0.604761 0.063 Uiso 1 1 calc R U . . .
 C016 C 0.0839(3) 0.30076(16) 0.77518(7) 0.0452(6) Uani 1 1 d . . . . .
 C017 C 0.5576(3) 0.31424(19) 0.93116(9) 0.0560(7) Uani 1 1 d . . . . .
 H017 H 0.644266 0.346760 0.928175 0.067 Uiso 1 1 calc R U . . .
 C018 C 0.7849(3) 0.17306(15) 0.64012(9) 0.0484(6) Uani 1 1 d . . . . .
 H01A H 0.735311 0.119456 0.643394 0.073 Uiso 1 1 calc R U . . .
 H01B H 0.821130 0.192058 0.667032 0.073 Uiso 1 1 calc R U . . .
 H01C H 0.868116 0.166988 0.621045 0.073 Uiso 1 1 calc R U . . .
 C019 C 0.0020(3) 0.54333(16) 0.51687(8) 0.0540(7) Uani 1 1 d . . . . .
 H019 H 0.028153 0.578434 0.494467 0.065 Uiso 1 1 calc R U . . .
 C01A C 0.3948(3) 0.54303(18) 0.72101(8) 0.0504(6) Uani 1 1 d . . . . .
 H01D H 0.389304 0.495948 0.738596 0.061 Uiso 1 1 calc R U . . .
 C01B C 0.4293(3) 0.20408(19) 0.96317(9) 0.0584(7) Uani 1 1 d . . . . .
 H01U H 0.426875 0.160574 0.982947 0.070 Uiso 1 1 calc R U . . .
 C01C C 0.4399(3) 0.40099(17) 0.87839(10) 0.0559(7) Uani 1 1 d . . . . .
 H01V H 0.528799 0.431698 0.875856 0.067 Uiso 1 1 calc R U . . .
 C01D C 0.4584(4) 0.60534(16) 0.65655(9) 0.0576(7) Uani 1 1 d . . . . .
 H01E H 0.496906 0.601103 0.629341 0.069 Uiso 1 1 calc R U . . .
 C01E C -0.1791(3) 0.4683(2) 0.55392(10) 0.0633(8) Uani 1 1 d . . . . .
 H01F H -0.278351 0.450440 0.556903 0.076 Uiso 1 1 calc R U . . .
 C01F C 0.3469(3) 0.6204(2) 0.73502(9) 0.0649(8) Uani 1 1 d . . . . .
 H01G H 0.307530 0.625629 0.762092 0.078 Uiso 1 1 calc R U . . .
 C01G C 0.3223(3) 0.42257(16) 0.85521(9) 0.0532(6) Uani 1 1 d . . . . .
 H01W H 0.327264 0.469242 0.837350 0.064 Uiso 1 1 calc R U . . .
 C01H C 0.0515(3) 0.24550(16) 0.88539(9) 0.0519(6) Uani 1 1 d . . . . .
 H01X H -0.014121 0.267818 0.863202 0.062 Uiso 1 1 calc R U . . .
 C01I C 0.1411(3) 0.39627(17) 0.64522(9) 0.0529(6) Uani 1 1 d . . . . .
 H01I H 0.235903 0.390340 0.660720 0.063 Uiso 1 1 calc R U . . .
 C01J C -0.1418(3) 0.51865(18) 0.52106(10) 0.0617(8) Uani 1 1 d . . . . .
 H01J H -0.214407 0.535854 0.501722 0.074 Uiso 1 1 calc R U . . .
 C01K C 0.0424(3) 0.4458(2) 0.67404(9) 0.0644(8) Uani 1 1 d . . . . .
 H01H H 0.087081 0.500109 0.679365 0.097 Uiso 1 1 calc R U . . .
 H01K H 0.030816 0.415803 0.700171 0.097 Uiso 1 1 calc R U . . .
 H01L H -0.054510 0.453462 0.661173 0.097 Uiso 1 1 calc R U . . .
 C01L C 0.3562(4) 0.6889(2) 0.70999(12) 0.0732(9) Uani 1 1 d . . . . .
 H01M H 0.324394 0.741460 0.719883 0.088 Uiso 1 1 calc R U . . .
 C01M C 0.4107(4) 0.68171(19) 0.67120(11) 0.0742(9) Uani 1 1 d . . . . .
 H01N H 0.416224 0.729209 0.653902 0.089 Uiso 1 1 calc R U . . .
 C01N C -0.0397(3) 0.2523(2) 0.92473(11) 0.0732(9) Uani 1 1 d . . . . .
 H01Y H 0.014776 0.227548 0.947785 0.110 Uiso 1 1 calc R U . . .
 H H -0.133339 0.222825 0.921014 0.110 Uiso 1 1 calc R U . . .
 HA H -0.059422 0.310839 0.930713 0.110 Uiso 1 1 calc R U . . .
 C01O C 0.0230(4) 0.22422(19) 0.76626(10) 0.0693(9) Uani 1 1 d . . . . .
 H01Z H -0.079265 0.215432 0.770820 0.083 Uiso 1 1 calc R U . . .
 B01P B 0.3350(3) 0.46140(15) 0.59980(8) 0.0362(5) Uani 1 1 d . . . . .
 B01Q B 0.1821(3) 0.37150(16) 0.85797(8) 0.0396(6) Uani 1 1 d . . . . .
 C01R C 0.2309(4) 0.3140(2) 0.76596(10) 0.0689(8) Uani 1 1 d . . . . .
 H01 H 0.274132 0.366772 0.770931 0.083 Uiso 1 1 calc R U . . .
 C01S C 0.0854(4) 0.15694(18) 0.87191(11) 0.0732(9) Uani 1 1 d . . . . .
 H1 H 0.148572 0.158027 0.847355 0.110 Uiso 1 1 calc R U . . .
 HB H -0.006870 0.128128 0.865410 0.110 Uiso 1 1 calc R U . . .
 HC H 0.136309 0.127724 0.894306 0.110 Uiso 1 1 calc R U . . .
 C01T C 0.0927(4) 0.3080(2) 0.63689(13) 0.0793(10) Uani 1 1 d . . . . .
 H01O H 0.001248 0.308439 0.620748 0.119 Uiso 1 1 calc R U . . .
 H01P H 0.075657 0.279374 0.663173 0.119 Uiso 1 1 calc R U . . .
 H01Q H 0.169740 0.278961 0.621350 0.119 Uiso 1 1 calc R U . . .
 C01U C 0.1085(5) 0.1601(2) 0.75079(13) 0.0907(12) Uani 1 1 d . . . . .
 H2 H 0.065033 0.107815 0.744823 0.109 Uiso 1 1 calc R U . . .
 C01V C 0.3157(4) 0.2500(3) 0.74936(13) 0.0922(12) Uani 1 1 d . . . . .
 H3 H 0.415241 0.259666 0.741618 0.111 Uiso 1 1 calc R U . . .
 C01W C 0.2537(6) 0.1723(3) 0.74425(12) 0.0901(12) Uani 1 1 d . . . . .
 H4 H 0.314146 0.127078 0.736053 0.108 Uiso 1 1 calc R U . . .
 H003 H 0.622(3) 0.4359(17) 0.7137(9) 0.045(7) Uiso 1 1 d . . . . .
 H004 H -0.155(3) 0.3644(18) 0.7534(9) 0.051(8) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C009 1.253(3) . ?
 O002 C00A 1.246(3) . ?
 N003 C009 1.366(3) . ?
 N003 C00D 1.383(3) . ?
 N003 H003 0.87(3) . ?
 N004 C00A 1.372(3) . ?
 N004 C00K 1.380(3) . ?
 N004 H004 0.91(3) . ?
 N005 C00E 1.386(3) . ?
 N005 C00Q 1.374(3) . ?
 N005 C013 1.454(3) . ?
 N006 C00N 1.404(3) . ?
 N006 C01I 1.499(3) . ?
 N006 B01P 1.434(3) . ?
 N007 C00I 1.381(3) . ?
 N007 C00J 1.385(3) . ?
 N007 C018 1.458(3) . ?
 N008 C00U 1.411(3) . ?
 N008 C01H 1.495(3) . ?
 N008 B01Q 1.428(3) . ?
 C009 C00J 1.432(3) . ?
 C00A C00E 1.435(3) . ?
 C00B C00F 1.446(3) . ?
 C00B C00J 1.394(3) . ?
 C00B C00L 1.434(3) . ?
 C00C C00E 1.393(3) . ?
 C00C C00G 1.448(3) . ?
 C00C C00M 1.431(3) . ?
 C00D C00L 1.371(3) . ?
 C00D C00P 1.486(3) . ?
 C00F C00H 1.403(3) . ?
 C00F C00I 1.414(3) . ?
 C00G C00Q 1.409(3) . ?
 C00G C00X 1.401(3) . ?
 C00H H00H 0.9500 . ?
 C00H C00S 1.384(3) . ?
 C00I C00O 1.398(3) . ?
 C00K C00M 1.370(3) . ?
 C00K C016 1.486(3) . ?
 C00L B01P 1.583(3) . ?
 C00M B01Q 1.580(3) . ?
 C00N C00T 1.414(3) . ?
 C00N C015 1.412(4) . ?
 C00O H00O 0.9500 . ?
 C00O C00R 1.377(4) . ?
 C00P C01A 1.389(3) . ?
 C00P C01D 1.385(4) . ?
 C00Q C00V 1.397(3) . ?
 C00R H00R 0.9500 . ?
 C00R C00S 1.393(4) . ?
 C00S H00S 0.9500 . ?
 C00T C011 1.433(4) . ?
 C00T C019 1.403(4) . ?
 C00U C00Z 1.409(4) . ?
 C00U C010 1.402(4) . ?
 C00V H00V 0.9500 . ?
 C00V C012 1.377(4) . ?
 C00W H00W 0.9500 . ?
 C00W C00X 1.378(3) . ?
 C00W C012 1.395(4) . ?
 C00X H00X 0.9500 . ?
 C00Y H00Y 0.9500 . ?
 C00Y C011 1.346(4) . ?
 C00Y B01P 1.518(3) . ?
 C00Z C017 1.409(4) . ?
 C00Z C01C 1.428(4) . ?
 C010 H010 0.9500 . ?
 C010 C01B 1.380(4) . ?
 C011 H011 0.9500 . ?
 C012 H012 0.9500 . ?
 C013 H01R 0.9800 . ?
 C013 H01S 0.9800 . ?
 C013 H01T 0.9800 . ?
 C014 H014 0.9500 . ?
 C014 C017 1.355(4) . ?
 C014 C01B 1.392(4) . ?
 C015 H015 0.9500 . ?
 C015 C01E 1.368(4) . ?
 C016 C01O 1.382(4) . ?
 C016 C01R 1.382(4) . ?
 C017 H017 0.9500 . ?
 C018 H01A 0.9800 . ?
 C018 H01B 0.9800 . ?
 C018 H01C 0.9800 . ?
 C019 H019 0.9500 . ?
 C019 C01J 1.370(4) . ?
 C01A H01D 0.9500 . ?
 C01A C01F 1.396(4) . ?
 C01B H01U 0.9500 . ?
 C01C H01V 0.9500 . ?
 C01C C01G 1.349(4) . ?
 C01D H01E 0.9500 . ?
 C01D C01M 1.389(4) . ?
 C01E H01F 0.9500 . ?
 C01E C01J 1.380(5) . ?
 C01F H01G 0.9500 . ?
 C01F C01L 1.373(5) . ?
 C01G H01W 0.9500 . ?
 C01G B01Q 1.517(4) . ?
 C01H H01X 1.0000 . ?
 C01H C01N 1.523(4) . ?
 C01H C01S 1.524(4) . ?
 C01I H01I 1.0000 . ?
 C01I C01K 1.520(4) . ?
 C01I C01T 1.514(4) . ?
 C01J H01J 0.9500 . ?
 C01K H01H 0.9800 . ?
 C01K H01K 0.9800 . ?
 C01K H01L 0.9800 . ?
 C01L H01M 0.9500 . ?
 C01L C01M 1.354(5) . ?
 C01M H01N 0.9500 . ?
 C01N H01Y 0.9800 . ?
 C01N H 0.9800 . ?
 C01N HA 0.9800 . ?
 C01O H01Z 0.9500 . ?
 C01O C01U 1.386(5) . ?
 C01R H01 0.9500 . ?
 C01R C01V 1.395(5) . ?
 C01S H1 0.9800 . ?
 C01S HB 0.9800 . ?
 C01S HC 0.9800 . ?
 C01T H01O 0.9800 . ?
 C01T H01P 0.9800 . ?
 C01T H01Q 0.9800 . ?
 C01U H2 0.9500 . ?
 C01U C01W 1.349(6) . ?
 C01V H3 0.9500 . ?
 C01V C01W 1.382(6) . ?
 C01W H4 0.9500 . ?

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
 C009 N003 C00D 126.67(19) . . ?
 C009 N003 H003 117.5(18) . . ?
 C00D N003 H003 115.8(18) . . ?
 C00A N004 C00K 126.72(19) . . ?
 C00A N004 H004 116.9(18) . . ?
 C00K N004 H004 116.4(18) . . ?
 C00E N005 C013 129.22(19) . . ?
 C00Q N005 C00E 107.68(17) . . ?
 C00Q N005 C013 123.10(18) . . ?
 C00N N006 C01I 120.1(2) . . ?
 C00N N006 B01P 121.35(19) . . ?
 B01P N006 C01I 118.5(2) . . ?
 C00I N007 C00J 107.49(18) . . ?
 C00I N007 C018 124.25(19) . . ?
 C00J N007 C018 128.22(19) . . ?
 C00U N008 C01H 120.17(19) . . ?
 C00U N008 B01Q 121.3(2) . . ?
 B01Q N008 C01H 118.5(2) . . ?
 O001 C009 N003 120.9(2) . . ?
 O001 C009 C00J 126.0(2) . . ?
 N003 C009 C00J 113.03(19) . . ?
 O002 C00A N004 121.3(2) . . ?
 O002 C00A C00E 126.1(2) . . ?
 N004 C00A C00E 112.55(19) . . ?
 C00J C00B C00F 106.21(19) . . ?
 C00J C00B C00L 122.0(2) . . ?
 C00L C00B C00F 131.8(2) . . ?
 C00E C00C C00G 105.95(19) . . ?
 C00E C00C C00M 122.1(2) . . ?
 C00M C00C C00G 132.0(2) . . ?
 N003 C00D C00P 115.69(19) . . ?
 C00L C00D N003 121.1(2) . . ?
 C00L C00D C00P 123.2(2) . . ?
 N005 C00E C00A 127.6(2) . . ?
 N005 C00E C00C 110.34(18) . . ?
 C00C C00E C00A 122.0(2) . . ?
 C00H C00F C00B 134.5(2) . . ?
 C00H C00F C00I 119.3(2) . . ?
 C00I C00F C00B 106.25(19) . . ?
 C00Q C00G C00C 106.40(19) . . ?
 C00X C00G C00C 134.7(2) . . ?
 C00X C00G C00Q 118.9(2) . . ?
 C00F C00H H00H 120.6 . . ?
 C00S C00H C00F 118.7(2) . . ?
 C00S C00H H00H 120.6 . . ?
 N007 C00I C00F 109.57(19) . . ?
 N007 C00I C00O 128.9(2) . . ?
 C00O C00I C00F 121.6(2) . . ?
 N007 C00J C009 127.8(2) . . ?
 N007 C00J C00B 110.45(19) . . ?
 C00B C00J C009 121.78(19) . . ?
 N004 C00K C016 116.6(2) . . ?
 C00M C00K N004 121.3(2) . . ?
 C00M C00K C016 122.0(2) . . ?
 C00B C00L B01P 120.47(19) . . ?
 C00D C00L C00B 115.3(2) . . ?
 C00D C00L B01P 124.13(19) . . ?
 C00C C00M B01Q 120.6(2) . . ?
 C00K C00M C00C 115.2(2) . . ?
 C00K C00M B01Q 124.2(2) . . ?
 N006 C00N C00T 119.5(2) . . ?
 N006 C00N C015 123.2(2) . . ?
 C015 C00N C00T 117.2(2) . . ?
 C00I C00O H00O 121.2 . . ?
 C00R C00O C00I 117.6(2) . . ?
 C00R C00O H00O 121.2 . . ?
 C01A C00P C00D 121.4(2) . . ?
 C01D C00P C00D 119.9(2) . . ?
 C01D C00P C01A 118.7(2) . . ?
 N005 C00Q C00G 109.60(18) . . ?
 N005 C00Q C00V 128.1(2) . . ?
 C00V C00Q C00G 122.3(2) . . ?
 C00O C00R H00R 119.1 . . ?
 C00O C00R C00S 121.8(2) . . ?
 C00S C00R H00R 119.1 . . ?
 C00H C00S C00R 121.0(2) . . ?
 C00H C00S H00S 119.5 . . ?
 C00R C00S H00S 119.5 . . ?
 C00N C00T C011 120.6(2) . . ?
 C019 C00T C00N 119.5(2) . . ?
 C019 C00T C011 119.9(2) . . ?
 C00Z C00U N008 119.2(2) . . ?
 C010 C00U N008 122.7(2) . . ?
 C010 C00U C00Z 118.1(2) . . ?
 C00Q C00V H00V 121.4 . . ?
 C012 C00V C00Q 117.2(2) . . ?
 C012 C00V H00V 121.4 . . ?
 C00X C00W H00W 119.3 . . ?
 C00X C00W C012 121.4(2) . . ?
 C012 C00W H00W 119.3 . . ?
 C00G C00X H00X 120.6 . . ?
 C00W C00X C00G 118.8(2) . . ?
 C00W C00X H00X 120.6 . . ?
 C011 C00Y H00Y 120.3 . . ?
 C011 C00Y B01P 119.5(2) . . ?
 B01P C00Y H00Y 120.3 . . ?
 C00U C00Z C01C 121.1(2) . . ?
 C017 C00Z C00U 119.2(2) . . ?
 C017 C00Z C01C 119.6(2) . . ?
 C00U C010 H010 119.7 . . ?
 C01B C010 C00U 120.6(3) . . ?
 C01B C010 H010 119.7 . . ?
 C00T C011 H011 119.2 . . ?
 C00Y C011 C00T 121.7(2) . . ?
 C00Y C011 H011 119.2 . . ?
 C00V C012 C00W 121.5(2) . . ?
 C00V C012 H012 119.3 . . ?
 C00W C012 H012 119.3 . . ?
 N005 C013 H01R 109.5 . . ?
 N005 C013 H01S 109.5 . . ?
 N005 C013 H01T 109.5 . . ?
 H01R C013 H01S 109.5 . . ?
 H01R C013 H01T 109.5 . . ?
 H01S C013 H01T 109.5 . . ?
 C017 C014 H014 120.7 . . ?
 C017 C014 C01B 118.6(3) . . ?
 C01B C014 H014 120.7 . . ?
 C00N C015 H015 119.3 . . ?
 C01E C015 C00N 121.3(3) . . ?
 C01E C015 H015 119.3 . . ?
 C01O C016 C00K 121.0(3) . . ?
 C01R C016 C00K 120.3(3) . . ?
 C01R C016 C01O 118.6(3) . . ?
 C00Z C017 H017 119.0 . . ?
 C014 C017 C00Z 122.1(3) . . ?
 C014 C017 H017 119.0 . . ?
 N007 C018 H01A 109.5 . . ?
 N007 C018 H01B 109.5 . . ?
 N007 C018 H01C 109.5 . . ?
 H01A C018 H01B 109.5 . . ?
 H01A C018 H01C 109.5 . . ?
 H01B C018 H01C 109.5 . . ?
 C00T C019 H019 119.1 . . ?
 C01J C019 C00T 121.8(3) . . ?
 C01J C019 H019 119.1 . . ?
 C00P C01A H01D 120.2 . . ?
 C00P C01A C01F 119.6(3) . . ?
 C01F C01A H01D 120.2 . . ?
 C010 C01B C014 121.3(3) . . ?
 C010 C01B H01U 119.4 . . ?
 C014 C01B H01U 119.4 . . ?
 C00Z C01C H01V 119.2 . . ?
 C01G C01C C00Z 121.5(2) . . ?
 C01G C01C H01V 119.2 . . ?
 C00P C01D H01E 119.7 . . ?
 C00P C01D C01M 120.7(3) . . ?
 C01M C01D H01E 119.7 . . ?
 C015 C01E H01F 119.3 . . ?
 C015 C01E C01J 121.4(3) . . ?
 C01J C01E H01F 119.3 . . ?
 C01A C01F H01G 119.7 . . ?
 C01L C01F C01A 120.5(3) . . ?
 C01L C01F H01G 119.7 . . ?
 C01C C01G H01W 120.3 . . ?
 C01C C01G B01Q 119.3(2) . . ?
 B01Q C01G H01W 120.3 . . ?
 N008 C01H H01X 104.6 . . ?
 N008 C01H C01N 113.4(2) . . ?
 N008 C01H C01S 113.7(2) . . ?
 C01N C01H H01X 104.6 . . ?
 C01N C01H C01S 114.6(3) . . ?
 C01S C01H H01X 104.6 . . ?
 N006 C01I H01I 104.4 . . ?
 N006 C01I C01K 113.3(2) . . ?
 N006 C01I C01T 113.2(3) . . ?
 C01K C01I H01I 104.4 . . ?
 C01T C01I H01I 104.4 . . ?
 C01T C01I C01K 115.6(3) . . ?
 C019 C01J C01E 118.7(3) . . ?
 C019 C01J H01J 120.6 . . ?
 C01E C01J H01J 120.6 . . ?
 C01I C01K H01H 109.5 . . ?
 C01I C01K H01K 109.5 . . ?
 C01I C01K H01L 109.5 . . ?
 H01H C01K H01K 109.5 . . ?
 H01H C01K H01L 109.5 . . ?
 H01K C01K H01L 109.5 . . ?
 C01F C01L H01M 120.0 . . ?
 C01M C01L C01F 120.0(3) . . ?
 C01M C01L H01M 120.0 . . ?
 C01D C01M H01N 119.8 . . ?
 C01L C01M C01D 120.4(3) . . ?
 C01L C01M H01N 119.8 . . ?
 C01H C01N H01Y 109.5 . . ?
 C01H C01N H 109.5 . . ?
 C01H C01N HA 109.5 . . ?
 H01Y C01N H 109.5 . . ?
 H01Y C01N HA 109.5 . . ?
 H C01N HA 109.5 . . ?
 C016 C01O H01Z 119.4 . . ?
 C016 C01O C01U 121.2(4) . . ?
 C01U C01O H01Z 119.4 . . ?
 N006 B01P C00L 120.3(2) . . ?
 N006 B01P C00Y 117.1(2) . . ?
 C00Y B01P C00L 122.4(2) . . ?
 N008 B01Q C00M 121.3(2) . . ?
 N008 B01Q C01G 117.4(2) . . ?
 C01G B01Q C00M 121.3(2) . . ?
 C016 C01R H01 120.0 . . ?
 C016 C01R C01V 120.0(4) . . ?
 C01V C01R H01 120.0 . . ?
 C01H C01S H1 109.5 . . ?
 C01H C01S HB 109.5 . . ?
 C01H C01S HC 109.5 . . ?
 H1 C01S HB 109.5 . . ?
 H1 C01S HC 109.5 . . ?
 HB C01S HC 109.5 . . ?
 C01I C01T H01O 109.5 . . ?
 C01I C01T H01P 109.5 . . ?
 C01I C01T H01Q 109.5 . . ?
 H01O C01T H01P 109.5 . . ?
 H01O C01T H01Q 109.5 . . ?
 H01P C01T H01Q 109.5 . . ?
 C01O C01U H2 120.2 . . ?
 C01W C01U C01O 119.6(4) . . ?
 C01W C01U H2 120.2 . . ?
 C01R C01V H3 120.2 . . ?
 C01W C01V C01R 119.5(4) . . ?
 C01W C01V H3 120.2 . . ?
 C01U C01W C01V 120.7(4) . . ?
 C01U C01W H4 119.6 . . ?
 C01V C01W H4 119.6 . . ?

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
 O001 C009 C00J N007 -1.3(4) . . . . ?
 O001 C009 C00J C00B 178.3(2) . . . . ?
 O002 C00A C00E N005 1.3(4) . . . . ?
 O002 C00A C00E C00C 178.6(2) . . . . ?
 N003 C009 C00J N007 177.4(2) . . . . ?
 N003 C009 C00J C00B -3.0(3) . . . . ?
 N003 C00D C00L C00B -2.8(3) . . . . ?
 N003 C00D C00L B01P 174.3(2) . . . . ?
 N003 C00D C00P C01A -50.8(3) . . . . ?
 N003 C00D C00P C01D 128.2(3) . . . . ?
 N004 C00A C00E N005 -178.8(2) . . . . ?
 N004 C00A C00E C00C -1.5(3) . . . . ?
 N004 C00K C00M C00C -1.2(3) . . . . ?
 N004 C00K C00M B01Q 178.3(2) . . . . ?
 N004 C00K C016 C01O -57.5(3) . . . . ?
 N004 C00K C016 C01R 126.2(3) . . . . ?
 N005 C00Q C00V C012 178.6(2) . . . . ?
 N006 C00N C00T C011 1.5(3) . . . . ?
 N006 C00N C00T C019 -179.9(2) . . . . ?
 N006 C00N C015 C01E -178.7(2) . . . . ?
 N007 C00I C00O C00R 179.8(2) . . . . ?
 N008 C00U C00Z C017 -178.7(2) . . . . ?
 N008 C00U C00Z C01C 0.6(4) . . . . ?
 N008 C00U C010 C01B 179.8(2) . . . . ?
 C009 N003 C00D C00L 1.9(3) . . . . ?
 C009 N003 C00D C00P -178.2(2) . . . . ?
 C00A N004 C00K C00M 2.4(3) . . . . ?
 C00A N004 C00K C016 179.3(2) . . . . ?
 C00B C00F C00H C00S 178.3(2) . . . . ?
 C00B C00F C00I N007 1.6(2) . . . . ?
 C00B C00F C00I C00O -178.9(2) . . . . ?
 C00B C00L B01P N006 91.2(3) . . . . ?
 C00B C00L B01P C00Y -84.1(3) . . . . ?
 C00C C00G C00Q N005 1.4(2) . . . . ?
 C00C C00G C00Q C00V -179.6(2) . . . . ?
 C00C C00G C00X C00W -179.8(2) . . . . ?
 C00C C00M B01Q N008 93.0(3) . . . . ?
 C00C C00M B01Q C01G -83.3(3) . . . . ?
 C00D N003 C009 O001 179.9(2) . . . . ?
 C00D N003 C009 C00J 1.1(3) . . . . ?
 C00D C00L B01P N006 -85.8(3) . . . . ?
 C00D C00L B01P C00Y 99.0(3) . . . . ?
 C00D C00P C01A C01F 179.7(2) . . . . ?
 C00D C00P C01D C01M -179.4(3) . . . . ?
 C00E N005 C00Q C00G -0.6(2) . . . . ?
 C00E N005 C00Q C00V -179.5(2) . . . . ?
 C00E C00C C00G C00Q -1.7(2) . . . . ?
 C00E C00C C00G C00X 177.8(2) . . . . ?
 C00E C00C C00M C00K -1.2(3) . . . . ?
 C00E C00C C00M B01Q 179.3(2) . . . . ?
 C00F C00B C00J N007 0.7(2) . . . . ?
 C00F C00B C00J C009 -179.0(2) . . . . ?
 C00F C00B C00L C00D -177.6(2) . . . . ?
 C00F C00B C00L B01P 5.2(4) . . . . ?
 C00F C00H C00S C00R 0.5(4) . . . . ?
 C00F C00I C00O C00R 0.5(3) . . . . ?
 C00G C00C C00E N005 1.4(2) . . . . ?
 C00G C00C C00E C00A -176.33(19) . . . . ?
 C00G C00C C00M C00K 177.4(2) . . . . ?
 C00G C00C C00M B01Q -2.0(4) . . . . ?
 C00G C00Q C00V C012 -0.2(3) . . . . ?
 C00H C00F C00I N007 -178.82(19) . . . . ?
 C00H C00F C00I C00O 0.6(3) . . . . ?
 C00I N007 C00J C009 180.0(2) . . . . ?
 C00I N007 C00J C00B 0.3(2) . . . . ?
 C00I C00F C00H C00S -1.1(3) . . . . ?
 C00I C00O C00R C00S -1.1(4) . . . . ?
 C00J N007 C00I C00F -1.2(2) . . . . ?
 C00J N007 C00I C00O 179.4(2) . . . . ?
 C00J C00B C00F C00H 179.2(2) . . . . ?
 C00J C00B C00F C00I -1.4(2) . . . . ?
 C00J C00B C00L C00D 0.9(3) . . . . ?
 C00J C00B C00L B01P -176.4(2) . . . . ?
 C00K N004 C00A O002 178.9(2) . . . . ?
 C00K N004 C00A C00E -1.0(3) . . . . ?
 C00K C00M B01Q N008 -86.4(3) . . . . ?
 C00K C00M B01Q C01G 97.2(3) . . . . ?
 C00K C016 C01O C01U -172.5(3) . . . . ?
 C00K C016 C01R C01V 174.3(3) . . . . ?
 C00L C00B C00F C00H -2.2(4) . . . . ?
 C00L C00B C00F C00I 177.3(2) . . . . ?
 C00L C00B C00J N007 -178.16(19) . . . . ?
 C00L C00B C00J C009 2.2(3) . . . . ?
 C00L C00D C00P C01A 129.1(3) . . . . ?
 C00L C00D C00P C01D -51.9(3) . . . . ?
 C00M C00C C00E N005 -179.64(19) . . . . ?
 C00M C00C C00E C00A 2.6(3) . . . . ?
 C00M C00C C00G C00Q 179.5(2) . . . . ?
 C00M C00C C00G C00X -1.0(4) . . . . ?
 C00M C00K C016 C01O 119.3(3) . . . . ?
 C00M C00K C016 C01R -57.0(3) . . . . ?
 C00N N006 C01I C01K -62.1(3) . . . . ?
 C00N N006 C01I C01T 72.0(3) . . . . ?
 C00N N006 B01P C00L -171.16(19) . . . . ?
 C00N N006 B01P C00Y 4.3(3) . . . . ?
 C00N C00T C011 C00Y 2.7(4) . . . . ?
 C00N C00T C019 C01J -1.8(4) . . . . ?
 C00N C015 C01E C01J -0.8(4) . . . . ?
 C00O C00R C00S C00H 0.7(4) . . . . ?
 C00P C00D C00L C00B 177.3(2) . . . . ?
 C00P C00D C00L B01P -5.6(3) . . . . ?
 C00P C01A C01F C01L -0.8(5) . . . . ?
 C00P C01D C01M C01L 0.3(5) . . . . ?
 C00Q N005 C00E C00A 177.0(2) . . . . ?
 C00Q N005 C00E C00C -0.6(2) . . . . ?
 C00Q C00G C00X C00W -0.4(3) . . . . ?
 C00Q C00V C012 C00W -0.9(4) . . . . ?
 C00T C00N C015 C01E -0.3(4) . . . . ?
 C00T C019 C01J C01E 0.6(4) . . . . ?
 C00U N008 C01H C01N 72.5(3) . . . . ?
 C00U N008 C01H C01S -60.8(3) . . . . ?
 C00U N008 B01Q C00M -172.3(2) . . . . ?
 C00U N008 B01Q C01G 4.2(3) . . . . ?
 C00U C00Z C017 C014 -1.6(4) . . . . ?
 C00U C00Z C01C C01G 2.6(4) . . . . ?
 C00U C010 C01B C014 -0.8(4) . . . . ?
 C00X C00G C00Q N005 -178.2(2) . . . . ?
 C00X C00G C00Q C00V 0.8(3) . . . . ?
 C00X C00W C012 C00V 1.4(4) . . . . ?
 C00Z C00U C010 C01B -1.1(4) . . . . ?
 C00Z C01C C01G B01Q -2.4(4) . . . . ?
 C010 C00U C00Z C017 2.3(4) . . . . ?
 C010 C00U C00Z C01C -178.4(2) . . . . ?
 C011 C00T C019 C01J 176.8(2) . . . . ?
 C011 C00Y B01P N006 -0.2(3) . . . . ?
 C011 C00Y B01P C00L 175.2(2) . . . . ?
 C012 C00W C00X C00G -0.7(4) . . . . ?
 C013 N005 C00E C00A -3.7(4) . . . . ?
 C013 N005 C00E C00C 178.7(2) . . . . ?
 C013 N005 C00Q C00G -179.9(2) . . . . ?
 C013 N005 C00Q C00V 1.1(4) . . . . ?
 C015 C00N C00T C011 -177.0(2) . . . . ?
 C015 C00N C00T C019 1.6(3) . . . . ?
 C015 C01E C01J C019 0.7(4) . . . . ?
 C016 C00K C00M C00C -177.8(2) . . . . ?
 C016 C00K C00M B01Q 1.6(4) . . . . ?
 C016 C01O C01U C01W 0.0(6) . . . . ?
 C016 C01R C01V C01W -3.3(6) . . . . ?
 C017 C00Z C01C C01G -178.1(3) . . . . ?
 C017 C014 C01B C010 1.4(4) . . . . ?
 C018 N007 C00I C00F 176.7(2) . . . . ?
 C018 N007 C00I C00O -2.7(4) . . . . ?
 C018 N007 C00J C009 2.2(4) . . . . ?
 C018 N007 C00J C00B -177.4(2) . . . . ?
 C019 C00T C011 C00Y -175.8(2) . . . . ?
 C01A C00P C01D C01M -0.4(4) . . . . ?
 C01A C01F C01L C01M 0.7(5) . . . . ?
 C01B C014 C017 C00Z -0.2(4) . . . . ?
 C01C C00Z C017 C014 179.1(3) . . . . ?
 C01C C01G B01Q N008 -0.9(4) . . . . ?
 C01C C01G B01Q C00M 175.6(2) . . . . ?
 C01D C00P C01A C01F 0.7(4) . . . . ?
 C01F C01L C01M C01D -0.5(6) . . . . ?
 C01H N008 C00U C00Z 174.5(2) . . . . ?
 C01H N008 C00U C010 -6.5(3) . . . . ?
 C01H N008 B01Q C00M 9.1(3) . . . . ?
 C01H N008 B01Q C01G -174.4(2) . . . . ?
 C01I N006 C00N C00T 174.1(2) . . . . ?
 C01I N006 C00N C015 -7.5(3) . . . . ?
 C01I N006 B01P C00L 9.8(3) . . . . ?
 C01I N006 B01P C00Y -174.7(2) . . . . ?
 C01O C016 C01R C01V -2.2(5) . . . . ?
 C01O C01U C01W C01V -5.7(7) . . . . ?
 B01P N006 C00N C00T -5.0(3) . . . . ?
 B01P N006 C00N C015 173.4(2) . . . . ?
 B01P N006 C01I C01K 117.0(3) . . . . ?
 B01P N006 C01I C01T -108.9(3) . . . . ?
 B01P C00Y C011 C00T -3.3(4) . . . . ?
 B01Q N008 C00U C00Z -4.0(3) . . . . ?
 B01Q N008 C00U C010 175.0(2) . . . . ?
 B01Q N008 C01H C01N -109.0(3) . . . . ?
 B01Q N008 C01H C01S 117.8(3) . . . . ?
 C01R C016 C01O C01U 3.9(5) . . . . ?
 C01R C01V C01W C01U 7.4(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
