# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

data_guocui_4-14-2_collect
_audit_creation_date               2018-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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 N2 O4), H2 O'
_chemical_formula_sum              'C58 H54 N4 O9'
_chemical_formula_weight           951.05
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 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                     14.30370(10)
_cell_length_b                     14.08450(10)
_cell_length_c                     23.7866(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.9220(10)
_cell_angle_gamma                  90
_cell_volume                       4789.36(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      17936
_cell_measurement_temperature      104(7)
_cell_measurement_theta_max        73.4570
_cell_measurement_theta_min        4.3970
_shelx_estimated_absorpt_T_max     0.951
_shelx_estimated_absorpt_T_min     0.869
_exptl_absorpt_coefficient_mu      0.725
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.80630
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear blackish black'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     blackish
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      1.319
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2008
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0386
_diffrn_reflns_av_unetI/netI       0.0376
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.986
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              33163
_diffrn_reflns_point_group_measured_fraction_full  0.900
_diffrn_reflns_point_group_measured_fraction_max  0.872
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.153
_diffrn_reflns_theta_min           3.719
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        104(7)
_diffrn_detector                   'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -44.00 -17.00   0.50    0.50    --    0.00 -77.00-150.00   54
  2  ω    -16.00  58.00   0.50    0.50    --    0.00  38.00 -30.00  148
  3  ω    -16.00  45.00   0.50    0.50    --    0.00  38.00-150.00  122
  4  ω     27.00  54.00   0.50    0.50    --    0.00  38.00  30.00   54
  5  ω    -10.00  19.00   0.50    0.50    --    0.00 -57.00  60.00   58
  6  ω      0.00  29.00   0.50    0.50    --    0.00 -77.00   0.00   58
  7  ω    -45.00 -12.00   0.50    0.50    --    0.00 -77.00   0.00   66
  8  ω      2.00  27.00   0.50    0.50    --    0.00 -77.00-150.00   50
  9  ω    -16.00  20.00   0.50    0.50    --    0.00  38.00 -90.00   72
 10  ω     48.00  77.00   0.50    0.50    --    0.00  38.00 -90.00   58
 11  ω     71.00  97.00   0.50    2.00    --   95.20  63.00 -20.59   52
 12  ω    154.00 183.00   0.50    2.00    --   95.20  55.00  15.56   58
 13  ω     68.00  94.00   0.50    2.00    --   95.20  71.00-113.05   52
 14  ω    139.00 166.00   0.50    2.00    --   95.20  71.00-113.05   54
 15  ω     73.00 100.00   0.50    2.00    --   95.20  55.00  15.56   54
 16  ω     70.00  96.00   0.50    2.00    --   95.20  66.00 -79.97   52
 17  ω     70.00  97.00   0.50    2.00    --   95.20  69.00 -15.52   54
 18  ω     69.00 122.00   0.50    2.00    --   95.20  69.00-105.53  106
 19  ω     72.00  99.00   0.50    2.00    --   95.20  71.00 -35.90   54
 20  ω     67.00  94.00   0.50    2.00    --   95.20  75.00  -6.61   54
 21  ω    131.00 158.00   0.50    2.00    --   95.20  71.00 -35.90   54
 22  ω      7.00  61.00   0.50    2.00    --   95.20 -61.00-180.00  108
 23  ω      7.00 127.00   0.50    2.00    --   95.20 -82.00 -60.00  240
 24  ω     14.00 118.00   0.50    2.00    --   95.20 -61.00 -60.00  208
 25  ω     73.00  98.00   0.50    2.00    --   95.20  61.00 -60.00   50
 26  ω    158.00 183.00   0.50    2.00    --   95.20  61.00 -60.00   50
 27  ω     73.00 116.00   0.50    2.00    --   95.20  61.00-120.00   86
 28  ω     60.00 104.00   0.50    2.00    --   95.20 -82.00-120.00   88
 29  ω     73.00 100.00   0.50    2.00    --   95.20  57.00 -42.62   54
 30  ω     68.00  94.00   0.50    2.00    --   95.20  71.00 -38.52   52
 31  ω     68.00  94.00   0.50    2.00    --   95.20  71.00  43.15   52
 32  ω     70.00  96.00   0.50    2.00    --   95.20  68.00  20.54   52
 33  ω    160.00 185.00   0.50    2.00    --   95.20  52.00  27.79   50
 34  ω     72.00 184.00   0.50    2.00    --   95.20  15.00 -60.00  224
 35  ω     77.00 143.00   0.50    2.00    --   95.20  45.00 -60.00  132
 36  ω     71.00  98.00   0.50    2.00    --   95.20  68.00 -52.69   54
 37  ω     73.00  98.00   0.50    2.00    --   95.20  61.00 -90.00   50
 38  ω     72.00  99.00   0.50    2.00    --   95.20  61.00 -30.00   54
 39  ω     74.00 101.00   0.50    2.00    --   95.20  61.00   0.00   54
 40  ω     68.00  94.00   0.50    2.00    --   95.20  71.00 -24.57   52
 41  ω     74.00 101.00   0.50    2.00    --   95.20  52.00  27.79   54
 42  ω     80.00 184.00   0.50    2.00    --   95.20  30.00   0.00  208
 43  ω     80.00 105.00   0.50    2.00    --   95.20  45.00 -30.00   50
 44  ω     76.00 165.00   0.50    2.00    --   95.20  45.00  30.00  178
 45  ω    132.00 157.00   0.50    2.00    --   95.20  69.00 -15.52   50
 46  ω    141.00 166.00   0.50    2.00    --   95.20  57.00  -4.11   50
 47  ω     78.00 107.00   0.50    2.00    --   95.20 -61.00-180.00   58
 48  ω     73.00 118.00   0.50    2.00    --   95.20  57.00  -4.11   90
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Pro: Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1065155000
_diffrn_orient_matrix_UB_12        -0.0107064000
_diffrn_orient_matrix_UB_13        -0.0095833000
_diffrn_orient_matrix_UB_21        0.0115702000
_diffrn_orient_matrix_UB_22        0.0085840000
_diffrn_orient_matrix_UB_23        -0.0639639000
_diffrn_orient_matrix_UB_31        0.0114165000
_diffrn_orient_matrix_UB_32        -0.1085139000
_diffrn_orient_matrix_UB_33        -0.0041734000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type               'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage           0.768
_reflns_Friedel_fraction_full      0.801
_reflns_Friedel_fraction_max       0.759
_reflns_number_gt                  8150
_reflns_number_total               8517
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.414
_refine_diff_density_min           -0.248
_refine_diff_density_rms           0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 3328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.10(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       667
_refine_ls_number_reflns           8517
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0433
_refine_ls_R_factor_gt             0.0414
_refine_ls_restrained_S_all        1.033
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0750P)²+1.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1125
_refine_ls_wR_factor_ref           0.1141
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C12A-H12B
 1.023 with sigma of 0.02
3.a Free rotating group:
 O0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 N1"(H1"), N1A"(H1A"), N1A'(H1A'), N1'(H1'), C2A'(H2A'), C2'(H2'), C5A'(H5A'),
 C6A'(H6A'), C7A'(H7A'), C4A"(H4A"), C4A'(H4A'), C5A"(H5A"), C4'(H4'),
 C7A"(H7A"), C4"(H4"), C7'(H7'), C5"(H5"), C7"(H7"), C5'(H5'), C6"(H6"),
 C6A"(H6A"), C11A(H11A), C6'(H6'), C11"(H11")
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C13"(H13D,H13E,H13F),
 C14A(H14A,H14B,H14C), C8A(H8AA,H8AB,H8AC), C13A(H13A,H13B,H13C), C14"(H14D,
 H14E,H14F)
;
_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
 O1A O 0.55818(16) 0.66563(15) 0.44138(9) 0.0351(5) Uani 1 1 d . . . . .
 O3 O 0.30372(16) 0.16219(15) 0.63089(11) 0.0399(5) Uani 1 1 d . . . . .
 O3A O 0.45481(16) 0.81553(16) 0.48685(9) 0.0350(5) Uani 1 1 d . . . . .
 O4 O 0.55572(16) 0.42608(15) 0.55587(10) 0.0374(5) Uani 1 1 d . . . . .
 O4A O 0.38044(15) 0.66822(16) 0.27283(9) 0.0355(5) Uani 1 1 d . . . . .
 O1 O 0.25088(15) 0.33629(15) 0.61212(10) 0.0361(5) Uani 1 1 d . . . . .
 O2 O 0.60484(16) 0.25757(16) 0.57659(10) 0.0395(5) Uani 1 1 d . . . . .
 O2A O 0.28475(15) 0.81850(16) 0.31519(9) 0.0366(5) Uani 1 1 d . . . . .
 N1" N 0.31306(18) 0.64153(18) 0.56318(11) 0.0334(5) Uani 1 1 d . . . . .
 H1" H 0.3095 0.7007 0.5719 0.040 Uiso 1 1 calc R . . . .
 N1A" N 0.63138(18) 0.49087(18) 0.29014(11) 0.0334(5) Uani 1 1 d . . . . .
 H1A" H 0.6782 0.4722 0.2713 0.040 Uiso 1 1 calc R . . . .
 N1A' N 0.20104(18) 1.01270(18) 0.42676(11) 0.0320(5) Uani 1 1 d . . . . .
 H1A' H 0.1453 1.0357 0.4261 0.038 Uiso 1 1 calc R . . . .
 N1' N 0.60419(18) -0.01403(18) 0.63553(12) 0.0359(6) Uani 1 1 d . . . . .
 H1' H 0.6431 -0.0570 0.6256 0.043 Uiso 1 1 calc R . . . .
 C3A' C 0.3188(2) 0.9087(2) 0.41918(11) 0.0292(6) Uani 1 1 d . . . . .
 C8A" C 0.5661(2) 0.4323(2) 0.31275(12) 0.0318(6) Uani 1 1 d . . . . .
 C6 C 0.3711(2) 0.2224(2) 0.61534(13) 0.0313(6) Uani 1 1 d . . . . .
 C3 C 0.4856(2) 0.3723(2) 0.57344(12) 0.0298(6) Uani 1 1 d . . . . .
 C2" C 0.3581(2) 0.5731(2) 0.59561(13) 0.0304(6) Uani 1 1 d . . . . .
 C2A' C 0.2242(2) 0.9222(2) 0.41191(12) 0.0306(6) Uani 1 1 d . . . . .
 H2A' H 0.1820 0.8765 0.3988 0.037 Uiso 1 1 calc R . . . .
 C5A C 0.3711(2) 0.8245(2) 0.40162(12) 0.0276(6) Uani 1 1 d . . . . .
 C3" C 0.3504(2) 0.4870(2) 0.56749(12) 0.0286(6) Uani 1 1 d . . . . .
 C9A' C 0.3575(2) 0.9976(2) 0.43913(12) 0.0290(6) Uani 1 1 d . . . . .
 C8" C 0.2748(2) 0.6020(2) 0.51527(13) 0.0323(6) Uani 1 1 d . . . . .
 C1 C 0.3331(2) 0.3196(2) 0.60283(12) 0.0289(6) Uani 1 1 d . . . . .
 C4A C 0.3464(2) 0.7839(2) 0.34571(12) 0.0297(6) Uani 1 1 d . . . . .
 C8A' C 0.2807(2) 1.0610(2) 0.44280(12) 0.0294(6) Uani 1 1 d . . . . .
 C6A C 0.4421(2) 0.7852(2) 0.43312(12) 0.0283(6) Uani 1 1 d . . . . .
 C2A C 0.4777(2) 0.6681(2) 0.35377(12) 0.0280(6) Uani 1 1 d . . . . .
 C3A C 0.4017(2) 0.7018(2) 0.32507(12) 0.0293(6) Uani 1 1 d . . . . .
 C9" C 0.2946(2) 0.5037(2) 0.51669(13) 0.0293(6) Uani 1 1 d . . . . .
 C2' C 0.5744(2) 0.0610(2) 0.60312(14) 0.0342(6) Uani 1 1 d . . . . .
 H2' H 0.5950 0.0744 0.5673 0.041 Uiso 1 1 calc R . . . .
 C3' C 0.5099(2) 0.1138(2) 0.63088(13) 0.0299(6) Uani 1 1 d . . . . .
 C8' C 0.5618(2) -0.0096(2) 0.68665(14) 0.0333(6) Uani 1 1 d . . . . .
 C1A C 0.4980(2) 0.7045(2) 0.41112(12) 0.0280(6) Uani 1 1 d . . . . .
 C5A' C 0.4591(2) 1.1263(2) 0.46630(14) 0.0359(6) Uani 1 1 d . . . . .
 H5A' H 0.5190 1.1498 0.4738 0.043 Uiso 1 1 calc R . . . .
 C10" C 0.4022(2) 0.6011(2) 0.65217(13) 0.0346(6) Uani 1 1 d . . . . .
 C2 C 0.3944(2) 0.3944(2) 0.58069(12) 0.0290(6) Uani 1 1 d . . . . .
 C5 C 0.4636(2) 0.2016(2) 0.61158(12) 0.0299(6) Uani 1 1 d . . . . .
 C6A' C 0.3816(3) 1.1869(2) 0.47076(14) 0.0381(7) Uani 1 1 d . . . . .
 H6A' H 0.3913 1.2496 0.4818 0.046 Uiso 1 1 calc R . . . .
 C7A' C 0.2918(2) 1.1557(2) 0.45921(12) 0.0337(6) Uani 1 1 d . . . . .
 H7A' H 0.2407 1.1960 0.4622 0.040 Uiso 1 1 calc R . . . .
 C4 C 0.5239(2) 0.2744(2) 0.58693(12) 0.0299(6) Uani 1 1 d . . . . .
 C2A" C 0.6109(2) 0.5847(2) 0.30218(12) 0.0308(6) Uani 1 1 d . . . . .
 C9A" C 0.5017(2) 0.4903(2) 0.34027(12) 0.0294(6) Uani 1 1 d . . . . .
 C10A C 0.6668(2) 0.6638(2) 0.27589(14) 0.0349(6) Uani 1 1 d . . . . .
 C4A" C 0.4247(2) 0.4499(2) 0.36592(13) 0.0346(6) Uani 1 1 d . . . . .
 H4A" H 0.3818 0.4876 0.3842 0.042 Uiso 1 1 calc R . . . .
 C3A" C 0.5314(2) 0.5871(2) 0.33303(12) 0.0284(6) Uani 1 1 d . . . . .
 C4A' C 0.4477(2) 1.0320(2) 0.45092(13) 0.0327(6) Uani 1 1 d . . . . .
 H4A' H 0.4993 0.9922 0.4485 0.039 Uiso 1 1 calc R . . . .
 C9' C 0.5017(2) 0.0705(2) 0.68549(13) 0.0307(6) Uani 1 1 d . . . . .
 C5A" C 0.4141(3) 0.3522(2) 0.36335(16) 0.0427(8) Uani 1 1 d . . . . .
 H5A" H 0.3629 0.3239 0.3797 0.051 Uiso 1 1 calc R . . . .
 C4' C 0.4526(2) 0.0934(2) 0.73361(13) 0.0347(6) Uani 1 1 d . . . . .
 H4' H 0.4118 0.1449 0.7336 0.042 Uiso 1 1 calc R . . . .
 C7 C 0.3044(2) 0.0660(2) 0.61014(16) 0.0408(7) Uani 1 1 d . . . . .
 H7A H 0.3295 0.0651 0.5732 0.061 Uiso 1 1 calc GR . . . .
 H7B H 0.2416 0.0417 0.6084 0.061 Uiso 1 1 calc GR . . . .
 H7C H 0.3424 0.0273 0.6350 0.061 Uiso 1 1 calc GR . . . .
 C7A" C 0.5556(2) 0.3331(2) 0.31069(15) 0.0387(7) Uani 1 1 d . . . . .
 H7A" H 0.5984 0.2949 0.2927 0.046 Uiso 1 1 calc R . . . .
 C4" C 0.2612(2) 0.4459(2) 0.47254(14) 0.0343(6) Uani 1 1 d . . . . .
 H4" H 0.2732 0.3810 0.4729 0.041 Uiso 1 1 calc R . . . .
 C7' C 0.5718(2) -0.0676(2) 0.73393(16) 0.0426(8) Uani 1 1 d . . . . .
 H7' H 0.6089 -0.1218 0.7336 0.051 Uiso 1 1 calc R . . . .
 C5" C 0.2101(2) 0.4863(2) 0.42846(14) 0.0392(7) Uani 1 1 d . . . . .
 H5" H 0.1870 0.4481 0.3993 0.047 Uiso 1 1 calc R . . . .
 C7" C 0.2241(2) 0.6438(2) 0.47041(15) 0.0383(7) Uani 1 1 d . . . . .
 H7" H 0.2118 0.7086 0.4697 0.046 Uiso 1 1 calc R . . . .
 C7A C 0.5453(3) 0.8178(3) 0.51443(15) 0.0415(7) Uani 1 1 d . . . . .
 H7AA H 0.5917 0.8317 0.4874 0.062 Uiso 1 1 calc GR . . . .
 H7AB H 0.5583 0.7573 0.5314 0.062 Uiso 1 1 calc GR . . . .
 H7AC H 0.5464 0.8661 0.5429 0.062 Uiso 1 1 calc GR . . . .
 C5' C 0.4661(3) 0.0373(3) 0.78155(15) 0.0414(7) Uani 1 1 d . . . . .
 H5' H 0.4355 0.0530 0.8142 0.050 Uiso 1 1 calc R . . . .
 C6" C 0.1927(2) 0.5844(3) 0.42702(14) 0.0395(7) Uani 1 1 d . . . . .
 H6" H 0.1594 0.6102 0.3964 0.047 Uiso 1 1 calc R . . . .
 C6A" C 0.4796(3) 0.2951(2) 0.33629(16) 0.0443(8) Uani 1 1 d . . . . .
 H6A" H 0.4711 0.2297 0.3357 0.053 Uiso 1 1 calc R . . . .
 C11A C 0.7658(2) 0.6314(3) 0.26811(16) 0.0431(7) Uani 1 1 d . . . . .
 H11A H 0.8017 0.6179 0.3004 0.052 Uiso 1 1 calc R . . . .
 C6' C 0.5246(3) -0.0418(3) 0.78153(16) 0.0454(8) Uani 1 1 d . . . . .
 H6' H 0.5320 -0.0781 0.8141 0.054 Uiso 1 1 calc R . . . .
 C8 C 0.5411(2) 0.5139(2) 0.52705(15) 0.0389(7) Uani 1 1 d . . . . .
 H8A H 0.4969 0.5048 0.4962 0.058 Uiso 1 1 calc GR . . . .
 H8B H 0.5993 0.5360 0.5130 0.058 Uiso 1 1 calc GR . . . .
 H8C H 0.5172 0.5601 0.5525 0.058 Uiso 1 1 calc GR . . . .
 C13" C 0.4527(3) 0.5176(3) 0.68050(14) 0.0411(7) Uani 1 1 d . . . . .
 H13D H 0.4112 0.4641 0.6817 0.062 Uiso 1 1 calc GR . . . .
 H13E H 0.4723 0.5350 0.7181 0.062 Uiso 1 1 calc GR . . . .
 H13F H 0.5065 0.5010 0.6595 0.062 Uiso 1 1 calc GR . . . .
 C11" C 0.4684(3) 0.6839(3) 0.64355(15) 0.0451(8) Uani 1 1 d . . . . .
 H11" H 0.4421 0.7392 0.6286 0.054 Uiso 1 1 calc R . . . .
 C14A C 0.6160(3) 0.6909(3) 0.22011(15) 0.0436(8) Uani 1 1 d . . . . .
 H14A H 0.6156 0.6374 0.1951 0.065 Uiso 1 1 calc GR . . . .
 H14B H 0.6480 0.7430 0.2032 0.065 Uiso 1 1 calc GR . . . .
 H14C H 0.5529 0.7091 0.2273 0.065 Uiso 1 1 calc GR . . . .
 C8A C 0.2860(3) 0.6406(4) 0.26095(18) 0.0580(11) Uani 1 1 d . . . . .
 H8AA H 0.2850 0.5849 0.2377 0.087 Uiso 1 1 calc GR . . . .
 H8AB H 0.2534 0.6912 0.2416 0.087 Uiso 1 1 calc GR . . . .
 H8AC H 0.2559 0.6270 0.2955 0.087 Uiso 1 1 calc GR . . . .
 C13A C 0.6703(3) 0.7525(2) 0.31431(16) 0.0441(8) Uani 1 1 d . . . . .
 H13A H 0.6082 0.7775 0.3177 0.066 Uiso 1 1 calc GR . . . .
 H13B H 0.7095 0.7999 0.2982 0.066 Uiso 1 1 calc GR . . . .
 H13C H 0.6951 0.7352 0.3509 0.066 Uiso 1 1 calc GR . . . .
 C14" C 0.3232(3) 0.6330(3) 0.69020(16) 0.0485(8) Uani 1 1 d . . . . .
 H14D H 0.2922 0.6873 0.6738 0.073 Uiso 1 1 calc GR . . . .
 H14E H 0.3492 0.6494 0.7267 0.073 Uiso 1 1 calc GR . . . .
 H14F H 0.2791 0.5822 0.6938 0.073 Uiso 1 1 calc GR . . . .
 C12" C 0.5597(3) 0.6854(4) 0.65518(17) 0.0544(10) Uani 1 1 d . . . . .
 C12A C 0.8063(3) 0.6204(3) 0.21909(17) 0.0489(9) Uani 1 1 d D . . . .
 H12C H 0.603(4) 0.745(4) 0.647(2) 0.081(17) Uiso 1 1 d . . . . .
 H12D H 0.594(3) 0.626(4) 0.671(2) 0.058(12) Uiso 1 1 d . . . . .
 H12A H 0.873(4) 0.595(3) 0.224(2) 0.058(12) Uiso 1 1 d . . . . .
 H12B H 0.760(3) 0.642(4) 0.1839(18) 0.084(17) Uiso 1 1 d D . . . .
 O0AA O 0.28229(18) 0.84668(17) 0.56532(11) 0.0430(5) Uani 1 1 d . . . . .
 H0AA H 0.3047 0.8765 0.5378 0.064 Uiso 1 1 d G . . . .
 H0AB H 0.2234 0.8534 0.5611 0.064 Uiso 1 1 d G . . . .


_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
 O1A C1A 1.231(4) . ?
 O3 C6 1.345(4) . ?
 O3 C7 1.442(4) . ?
 O3A C6A 1.354(3) . ?
 O3A C7A 1.431(4) . ?
 O4 C3 1.335(4) . ?
 O4 C8 1.427(4) . ?
 O4A C3A 1.355(3) . ?
 O4A C8A 1.426(4) . ?
 O1 C1 1.227(4) . ?
 O2 C4 1.214(4) . ?
 O2A C4A 1.225(4) . ?
 N1" H1" 0.8600 . ?
 N1" C2" 1.380(4) . ?
 N1" C8" 1.366(4) . ?
 N1A" H1A" 0.8600 . ?
 N1A" C8A" 1.370(4) . ?
 N1A" C2A" 1.385(4) . ?
 N1A' H1A' 0.8600 . ?
 N1A' C2A' 1.366(4) . ?
 N1A' C8A' 1.371(4) . ?
 N1' H1' 0.8600 . ?
 N1' C2' 1.368(4) . ?
 N1' C8' 1.379(4) . ?
 C3A' C2A' 1.372(4) . ?
 C3A' C5A 1.470(4) . ?
 C3A' C9A' 1.443(4) . ?
 C8A" C9A" 1.409(4) . ?
 C8A" C7A" 1.404(4) . ?
 C6 C1 1.499(4) . ?
 C6 C5 1.362(4) . ?
 C3 C2 1.358(4) . ?
 C3 C4 1.515(4) . ?
 C2" C3" 1.388(4) . ?
 C2" C10" 1.518(4) . ?
 C2A' H2A' 0.9300 . ?
 C5A C4A 1.480(4) . ?
 C5A C6A 1.359(4) . ?
 C3" C9" 1.445(4) . ?
 C3" C2 1.477(4) . ?
 C9A' C8A' 1.420(4) . ?
 C9A' C4A' 1.398(4) . ?
 C8" C9" 1.414(4) . ?
 C8" C7" 1.400(4) . ?
 C1 C2 1.479(4) . ?
 C4A C3A 1.493(4) . ?
 C8A' C7A' 1.397(4) . ?
 C6A C1A 1.495(4) . ?
 C2A C3A 1.350(4) . ?
 C2A C1A 1.477(4) . ?
 C2A C3A" 1.470(4) . ?
 C9" C4" 1.400(4) . ?
 C2' H2' 0.9300 . ?
 C2' C3' 1.371(4) . ?
 C3' C5 1.469(4) . ?
 C3' C9' 1.443(4) . ?
 C8' C9' 1.418(4) . ?
 C8' C7' 1.394(5) . ?
 C5A' H5A' 0.9300 . ?
 C5A' C6A' 1.405(5) . ?
 C5A' C4A' 1.385(5) . ?
 C10" C13" 1.526(5) . ?
 C10" C11" 1.521(5) . ?
 C10" C14" 1.537(5) . ?
 C5 C4 1.474(4) . ?
 C6A' H6A' 0.9300 . ?
 C6A' C7A' 1.377(5) . ?
 C7A' H7A' 0.9300 . ?
 C2A" C10A 1.519(4) . ?
 C2A" C3A" 1.374(4) . ?
 C9A" C4A" 1.398(4) . ?
 C9A" C3A" 1.439(4) . ?
 C10A C11A 1.504(5) . ?
 C10A C14A 1.539(5) . ?
 C10A C13A 1.548(5) . ?
 C4A" H4A" 0.9300 . ?
 C4A" C5A" 1.386(5) . ?
 C4A' H4A' 0.9300 . ?
 C9' C4' 1.400(4) . ?
 C5A" H5A" 0.9300 . ?
 C5A" C6A" 1.407(5) . ?
 C4' H4' 0.9300 . ?
 C4' C5' 1.396(5) . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C7A" H7A" 0.9300 . ?
 C7A" C6A" 1.373(5) . ?
 C4" H4" 0.9300 . ?
 C4" C5" 1.381(5) . ?
 C7' H7' 0.9300 . ?
 C7' C6' 1.386(6) . ?
 C5" H5" 0.9300 . ?
 C5" C6" 1.404(5) . ?
 C7" H7" 0.9300 . ?
 C7" C6" 1.391(5) . ?
 C7A H7AA 0.9600 . ?
 C7A H7AB 0.9600 . ?
 C7A H7AC 0.9600 . ?
 C5' H5' 0.9300 . ?
 C5' C6' 1.393(5) . ?
 C6" H6" 0.9300 . ?
 C6A" H6A" 0.9300 . ?
 C11A H11A 0.9300 . ?
 C11A C12A 1.329(5) . ?
 C6' H6' 0.9300 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C13" H13D 0.9600 . ?
 C13" H13E 0.9600 . ?
 C13" H13F 0.9600 . ?
 C11" H11" 0.9300 . ?
 C11" C12" 1.326(6) . ?
 C14A H14A 0.9600 . ?
 C14A H14B 0.9600 . ?
 C14A H14C 0.9600 . ?
 C8A H8AA 0.9600 . ?
 C8A H8AB 0.9600 . ?
 C8A H8AC 0.9600 . ?
 C13A H13A 0.9600 . ?
 C13A H13B 0.9600 . ?
 C13A H13C 0.9600 . ?
 C14" H14D 0.9600 . ?
 C14" H14E 0.9600 . ?
 C14" H14F 0.9600 . ?
 C12" H12C 1.07(6) . ?
 C12" H12D 1.04(5) . ?
 C12A H12A 1.02(5) . ?
 C12A H12B 1.09(3) . ?
 O0AA H0AA 0.8501 . ?
 O0AA H0AB 0.8499 . ?

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
 C6 O3 C7 119.0(3) . . ?
 C6A O3A C7A 122.0(2) . . ?
 C3 O4 C8 122.9(3) . . ?
 C3A O4A C8A 117.4(3) . . ?
 C2" N1" H1" 124.8 . . ?
 C8" N1" H1" 124.8 . . ?
 C8" N1" C2" 110.4(3) . . ?
 C8A" N1A" H1A" 125.0 . . ?
 C8A" N1A" C2A" 110.0(2) . . ?
 C2A" N1A" H1A" 125.0 . . ?
 C2A' N1A' H1A' 125.4 . . ?
 C2A' N1A' C8A' 109.2(3) . . ?
 C8A' N1A' H1A' 125.4 . . ?
 C2' N1' H1' 125.6 . . ?
 C2' N1' C8' 108.9(3) . . ?
 C8' N1' H1' 125.6 . . ?
 C2A' C3A' C5A 125.9(3) . . ?
 C2A' C3A' C9A' 106.6(2) . . ?
 C9A' C3A' C5A 126.9(3) . . ?
 N1A" C8A" C9A" 107.3(3) . . ?
 N1A" C8A" C7A" 131.2(3) . . ?
 C7A" C8A" C9A" 121.5(3) . . ?
 O3 C6 C1 111.9(3) . . ?
 O3 C6 C5 126.1(3) . . ?
 C5 C6 C1 122.0(3) . . ?
 O4 C3 C2 130.1(3) . . ?
 O4 C3 C4 108.2(2) . . ?
 C2 C3 C4 121.6(3) . . ?
 N1" C2" C3" 108.2(3) . . ?
 N1" C2" C10" 119.1(3) . . ?
 C3" C2" C10" 132.7(3) . . ?
 N1A' C2A' C3A' 110.1(3) . . ?
 N1A' C2A' H2A' 124.9 . . ?
 C3A' C2A' H2A' 124.9 . . ?
 C3A' C5A C4A 117.3(2) . . ?
 C6A C5A C3A' 123.3(3) . . ?
 C6A C5A C4A 119.3(3) . . ?
 C2" C3" C9" 107.1(2) . . ?
 C2" C3" C2 130.0(3) . . ?
 C9" C3" C2 122.7(3) . . ?
 C8A' C9A' C3A' 106.1(3) . . ?
 C4A' C9A' C3A' 135.1(3) . . ?
 C4A' C9A' C8A' 118.7(3) . . ?
 N1" C8" C9" 107.8(3) . . ?
 N1" C8" C7" 130.3(3) . . ?
 C7" C8" C9" 121.9(3) . . ?
 O1 C1 C6 118.8(3) . . ?
 O1 C1 C2 120.7(3) . . ?
 C2 C1 C6 120.4(3) . . ?
 O2A C4A C5A 121.6(3) . . ?
 O2A C4A C3A 119.5(3) . . ?
 C5A C4A C3A 118.8(2) . . ?
 N1A' C8A' C9A' 107.9(3) . . ?
 N1A' C8A' C7A' 129.6(3) . . ?
 C7A' C8A' C9A' 122.4(3) . . ?
 O3A C6A C5A 117.8(3) . . ?
 O3A C6A C1A 120.9(2) . . ?
 C5A C6A C1A 121.0(2) . . ?
 C3A C2A C1A 118.4(3) . . ?
 C3A C2A C3A" 121.6(3) . . ?
 C3A" C2A C1A 119.3(3) . . ?
 O4A C3A C4A 117.8(2) . . ?
 C2A C3A O4A 119.6(3) . . ?
 C2A C3A C4A 122.2(3) . . ?
 C8" C9" C3" 106.4(3) . . ?
 C4" C9" C3" 134.3(3) . . ?
 C4" C9" C8" 119.3(3) . . ?
 N1' C2' H2' 124.8 . . ?
 N1' C2' C3' 110.4(3) . . ?
 C3' C2' H2' 124.8 . . ?
 C2' C3' C5 127.5(3) . . ?
 C2' C3' C9' 106.4(3) . . ?
 C9' C3' C5 125.9(3) . . ?
 N1' C8' C9' 107.7(3) . . ?
 N1' C8' C7' 130.5(3) . . ?
 C7' C8' C9' 121.9(3) . . ?
 O1A C1A C6A 120.3(2) . . ?
 O1A C1A C2A 119.9(3) . . ?
 C2A C1A C6A 119.7(2) . . ?
 C6A' C5A' H5A' 119.5 . . ?
 C4A' C5A' H5A' 119.5 . . ?
 C4A' C5A' C6A' 121.1(3) . . ?
 C2" C10" C13" 111.6(3) . . ?
 C2" C10" C11" 108.7(3) . . ?
 C2" C10" C14" 107.8(3) . . ?
 C13" C10" C14" 108.2(3) . . ?
 C11" C10" C13" 111.3(3) . . ?
 C11" C10" C14" 109.2(3) . . ?
 C3 C2 C3" 125.5(3) . . ?
 C3 C2 C1 117.7(3) . . ?
 C3" C2 C1 116.8(3) . . ?
 C6 C5 C3' 126.1(3) . . ?
 C6 C5 C4 117.4(3) . . ?
 C3' C5 C4 116.5(3) . . ?
 C5A' C6A' H6A' 119.2 . . ?
 C7A' C6A' C5A' 121.6(3) . . ?
 C7A' C6A' H6A' 119.2 . . ?
 C8A' C7A' H7A' 121.4 . . ?
 C6A' C7A' C8A' 117.2(3) . . ?
 C6A' C7A' H7A' 121.4 . . ?
 O2 C4 C3 118.3(3) . . ?
 O2 C4 C5 121.3(3) . . ?
 C5 C4 C3 120.3(2) . . ?
 N1A" C2A" C10A 119.8(3) . . ?
 C3A" C2A" N1A" 108.6(3) . . ?
 C3A" C2A" C10A 131.2(3) . . ?
 C8A" C9A" C3A" 107.1(3) . . ?
 C4A" C9A" C8A" 120.2(3) . . ?
 C4A" C9A" C3A" 132.6(3) . . ?
 C2A" C10A C14A 107.3(3) . . ?
 C2A" C10A C13A 110.9(3) . . ?
 C11A C10A C2A" 109.8(3) . . ?
 C11A C10A C14A 112.8(3) . . ?
 C11A C10A C13A 107.8(3) . . ?
 C14A C10A C13A 108.3(3) . . ?
 C9A" C4A" H4A" 120.9 . . ?
 C5A" C4A" C9A" 118.2(3) . . ?
 C5A" C4A" H4A" 120.9 . . ?
 C2A" C3A" C2A 130.5(3) . . ?
 C2A" C3A" C9A" 107.0(3) . . ?
 C9A" C3A" C2A 122.4(3) . . ?
 C9A' C4A' H4A' 120.5 . . ?
 C5A' C4A' C9A' 119.0(3) . . ?
 C5A' C4A' H4A' 120.5 . . ?
 C8' C9' C3' 106.6(3) . . ?
 C4' C9' C3' 134.2(3) . . ?
 C4' C9' C8' 119.2(3) . . ?
 C4A" C5A" H5A" 119.6 . . ?
 C4A" C5A" C6A" 120.9(3) . . ?
 C6A" C5A" H5A" 119.6 . . ?
 C9' C4' H4' 120.7 . . ?
 C5' C4' C9' 118.5(3) . . ?
 C5' C4' H4' 120.7 . . ?
 O3 C7 H7A 109.5 . . ?
 O3 C7 H7B 109.5 . . ?
 O3 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C8A" C7A" H7A" 121.4 . . ?
 C6A" C7A" C8A" 117.2(3) . . ?
 C6A" C7A" H7A" 121.4 . . ?
 C9" C4" H4" 120.4 . . ?
 C5" C4" C9" 119.2(3) . . ?
 C5" C4" H4" 120.4 . . ?
 C8' C7' H7' 121.1 . . ?
 C6' C7' C8' 117.8(3) . . ?
 C6' C7' H7' 121.1 . . ?
 C4" C5" H5" 119.5 . . ?
 C4" C5" C6" 120.9(3) . . ?
 C6" C5" H5" 119.5 . . ?
 C8" C7" H7" 121.3 . . ?
 C6" C7" C8" 117.3(3) . . ?
 C6" C7" H7" 121.3 . . ?
 O3A C7A H7AA 109.5 . . ?
 O3A C7A H7AB 109.5 . . ?
 O3A C7A H7AC 109.5 . . ?
 H7AA C7A H7AB 109.5 . . ?
 H7AA C7A H7AC 109.5 . . ?
 H7AB C7A H7AC 109.5 . . ?
 C4' C5' H5' 119.3 . . ?
 C6' C5' C4' 121.3(3) . . ?
 C6' C5' H5' 119.3 . . ?
 C5" C6" H6" 119.3 . . ?
 C7" C6" C5" 121.4(3) . . ?
 C7" C6" H6" 119.3 . . ?
 C5A" C6A" H6A" 119.0 . . ?
 C7A" C6A" C5A" 122.0(3) . . ?
 C7A" C6A" H6A" 119.0 . . ?
 C10A C11A H11A 117.2 . . ?
 C12A C11A C10A 125.7(4) . . ?
 C12A C11A H11A 117.2 . . ?
 C7' C6' C5' 121.2(3) . . ?
 C7' C6' H6' 119.4 . . ?
 C5' C6' H6' 119.4 . . ?
 O4 C8 H8A 109.5 . . ?
 O4 C8 H8B 109.5 . . ?
 O4 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C10" C13" H13D 109.5 . . ?
 C10" C13" H13E 109.5 . . ?
 C10" C13" H13F 109.5 . . ?
 H13D C13" H13E 109.5 . . ?
 H13D C13" H13F 109.5 . . ?
 H13E C13" H13F 109.5 . . ?
 C10" C11" H11" 116.6 . . ?
 C12" C11" C10" 126.7(4) . . ?
 C12" C11" H11" 116.6 . . ?
 C10A C14A H14A 109.5 . . ?
 C10A C14A H14B 109.5 . . ?
 C10A C14A H14C 109.5 . . ?
 H14A C14A H14B 109.5 . . ?
 H14A C14A H14C 109.5 . . ?
 H14B C14A H14C 109.5 . . ?
 O4A C8A H8AA 109.5 . . ?
 O4A C8A H8AB 109.5 . . ?
 O4A C8A H8AC 109.5 . . ?
 H8AA C8A H8AB 109.5 . . ?
 H8AA C8A H8AC 109.5 . . ?
 H8AB C8A H8AC 109.5 . . ?
 C10A C13A H13A 109.5 . . ?
 C10A C13A H13B 109.5 . . ?
 C10A C13A H13C 109.5 . . ?
 H13A C13A H13B 109.5 . . ?
 H13A C13A H13C 109.5 . . ?
 H13B C13A H13C 109.5 . . ?
 C10" C14" H14D 109.5 . . ?
 C10" C14" H14E 109.5 . . ?
 C10" C14" H14F 109.5 . . ?
 H14D C14" H14E 109.5 . . ?
 H14D C14" H14F 109.5 . . ?
 H14E C14" H14F 109.5 . . ?
 C11" C12" H12C 123(3) . . ?
 C11" C12" H12D 121(3) . . ?
 H12C C12" H12D 116(4) . . ?
 C11A C12A H12A 112(3) . . ?
 C11A C12A H12B 112(3) . . ?
 H12A C12A H12B 136(4) . . ?
 H0AA O0AA H0AB 104.5 . . ?

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
 O3 C6 C1 O1 5.9(4) . . . . ?
 O3 C6 C1 C2 -175.2(3) . . . . ?
 O3 C6 C5 C3' -8.8(5) . . . . ?
 O3 C6 C5 C4 172.6(3) . . . . ?
 O3A C6A C1A O1A -1.6(4) . . . . ?
 O3A C6A C1A C2A 175.3(3) . . . . ?
 O4 C3 C2 C3" 3.0(5) . . . . ?
 O4 C3 C2 C1 -178.0(3) . . . . ?
 O4 C3 C4 O2 -5.2(4) . . . . ?
 O4 C3 C4 C5 175.3(2) . . . . ?
 O1 C1 C2 C3 177.5(3) . . . . ?
 O1 C1 C2 C3" -3.5(4) . . . . ?
 O2A C4A C3A O4A -0.6(4) . . . . ?
 O2A C4A C3A C2A 171.8(3) . . . . ?
 N1" C2" C3" C9" -2.4(3) . . . . ?
 N1" C2" C3" C2 172.6(3) . . . . ?
 N1" C2" C10" C13" -177.2(3) . . . . ?
 N1" C2" C10" C11" -54.1(4) . . . . ?
 N1" C2" C10" C14" 64.2(4) . . . . ?
 N1" C8" C9" C3" -2.2(3) . . . . ?
 N1" C8" C9" C4" 178.8(3) . . . . ?
 N1" C8" C7" C6" -179.3(3) . . . . ?
 N1A" C8A" C9A" C4A" 177.9(3) . . . . ?
 N1A" C8A" C9A" C3A" 0.1(3) . . . . ?
 N1A" C8A" C7A" C6A" -177.6(3) . . . . ?
 N1A" C2A" C10A C11A -32.4(4) . . . . ?
 N1A" C2A" C10A C14A 90.5(3) . . . . ?
 N1A" C2A" C10A C13A -151.4(3) . . . . ?
 N1A" C2A" C3A" C2A -176.4(3) . . . . ?
 N1A" C2A" C3A" C9A" 0.0(3) . . . . ?
 N1A' C8A' C7A' C6A' -177.1(3) . . . . ?
 N1' C2' C3' C5 177.7(3) . . . . ?
 N1' C2' C3' C9' 2.4(4) . . . . ?
 N1' C8' C9' C3' 0.2(3) . . . . ?
 N1' C8' C9' C4' -177.5(3) . . . . ?
 N1' C8' C7' C6' 175.4(3) . . . . ?
 C3A' C5A C4A O2A -0.2(4) . . . . ?
 C3A' C5A C4A C3A 176.5(3) . . . . ?
 C3A' C5A C6A O3A 11.1(4) . . . . ?
 C3A' C5A C6A C1A -174.9(3) . . . . ?
 C3A' C9A' C8A' N1A' 0.7(3) . . . . ?
 C3A' C9A' C8A' C7A' -178.0(3) . . . . ?
 C3A' C9A' C4A' C5A' 175.6(3) . . . . ?
 C8A" N1A" C2A" C10A -173.0(3) . . . . ?
 C8A" N1A" C2A" C3A" 0.1(3) . . . . ?
 C8A" C9A" C4A" C5A" 0.0(5) . . . . ?
 C8A" C9A" C3A" C2A 176.7(3) . . . . ?
 C8A" C9A" C3A" C2A" -0.1(3) . . . . ?
 C8A" C7A" C6A" C5A" 0.3(5) . . . . ?
 C6 C1 C2 C3 -1.4(4) . . . . ?
 C6 C1 C2 C3" 177.7(3) . . . . ?
 C6 C5 C4 O2 -172.0(3) . . . . ?
 C6 C5 C4 C3 7.5(4) . . . . ?
 C2" N1" C8" C9" 0.8(3) . . . . ?
 C2" N1" C8" C7" -179.4(3) . . . . ?
 C2" C3" C9" C8" 2.9(3) . . . . ?
 C2" C3" C9" C4" -178.3(3) . . . . ?
 C2" C3" C2 C3 -74.0(4) . . . . ?
 C2" C3" C2 C1 107.0(4) . . . . ?
 C2" C10" C11" C12" -119.5(4) . . . . ?
 C2A' N1A' C8A' C9A' -1.3(3) . . . . ?
 C2A' N1A' C8A' C7A' 177.3(3) . . . . ?
 C2A' C3A' C5A C4A 42.2(4) . . . . ?
 C2A' C3A' C5A C6A -140.1(3) . . . . ?
 C2A' C3A' C9A' C8A' 0.2(3) . . . . ?
 C2A' C3A' C9A' C4A' -175.2(3) . . . . ?
 C5A C3A' C2A' N1A' -172.5(3) . . . . ?
 C5A C3A' C9A' C8A' 171.5(3) . . . . ?
 C5A C3A' C9A' C4A' -3.9(5) . . . . ?
 C5A C4A C3A O4A -177.3(3) . . . . ?
 C5A C4A C3A C2A -5.0(4) . . . . ?
 C5A C6A C1A O1A -175.4(3) . . . . ?
 C5A C6A C1A C2A 1.5(4) . . . . ?
 C3" C2" C10" C13" 4.8(5) . . . . ?
 C3" C2" C10" C11" 127.9(4) . . . . ?
 C3" C2" C10" C14" -113.9(4) . . . . ?
 C3" C9" C4" C5" -178.4(3) . . . . ?
 C9A' C3A' C2A' N1A' -1.0(3) . . . . ?
 C9A' C3A' C5A C4A -127.5(3) . . . . ?
 C9A' C3A' C5A C6A 50.1(5) . . . . ?
 C9A' C8A' C7A' C6A' 1.4(4) . . . . ?
 C8" N1" C2" C3" 1.1(3) . . . . ?
 C8" N1" C2" C10" -177.4(3) . . . . ?
 C8" C9" C4" C5" 0.3(5) . . . . ?
 C8" C7" C6" C5" 0.8(5) . . . . ?
 C1 C6 C5 C3' 170.2(3) . . . . ?
 C1 C6 C5 C4 -8.5(4) . . . . ?
 C4A C5A C6A O3A -171.3(3) . . . . ?
 C4A C5A C6A C1A 2.7(4) . . . . ?
 C8A' N1A' C2A' C3A' 1.5(3) . . . . ?
 C8A' C9A' C4A' C5A' 0.6(4) . . . . ?
 C6A C5A C4A O2A -177.9(3) . . . . ?
 C6A C5A C4A C3A -1.2(4) . . . . ?
 C3A C2A C1A O1A 169.4(3) . . . . ?
 C3A C2A C1A C6A -7.5(4) . . . . ?
 C3A C2A C3A" C2A" 95.7(4) . . . . ?
 C3A C2A C3A" C9A" -80.2(4) . . . . ?
 C9" C3" C2 C3 100.4(4) . . . . ?
 C9" C3" C2 C1 -78.6(4) . . . . ?
 C9" C8" C7" C6" 0.5(5) . . . . ?
 C9" C4" C5" C6" 1.0(5) . . . . ?
 C2' N1' C8' C9' 1.2(3) . . . . ?
 C2' N1' C8' C7' -177.7(3) . . . . ?
 C2' C3' C5 C6 136.0(4) . . . . ?
 C2' C3' C5 C4 -45.4(4) . . . . ?
 C2' C3' C9' C8' -1.6(3) . . . . ?
 C2' C3' C9' C4' 175.6(3) . . . . ?
 C3' C5 C4 O2 9.2(4) . . . . ?
 C3' C5 C4 C3 -171.3(3) . . . . ?
 C3' C9' C4' C5' -175.7(3) . . . . ?
 C8' N1' C2' C3' -2.3(4) . . . . ?
 C8' C9' C4' C5' 1.2(4) . . . . ?
 C8' C7' C6' C5' 2.4(5) . . . . ?
 C1A C2A C3A O4A -178.7(3) . . . . ?
 C1A C2A C3A C4A 9.1(4) . . . . ?
 C1A C2A C3A" C2A" -93.7(4) . . . . ?
 C1A C2A C3A" C9A" 90.4(4) . . . . ?
 C5A' C6A' C7A' C8A' 0.0(5) . . . . ?
 C10" C2" C3" C9" 175.8(3) . . . . ?
 C10" C2" C3" C2 -9.2(5) . . . . ?
 C2 C3 C4 O2 176.0(3) . . . . ?
 C2 C3 C4 C5 -3.5(4) . . . . ?
 C2 C3" C9" C8" -172.6(3) . . . . ?
 C2 C3" C9" C4" 6.2(5) . . . . ?
 C5 C6 C1 O1 -173.1(3) . . . . ?
 C5 C6 C1 C2 5.7(4) . . . . ?
 C5 C3' C9' C8' -176.9(3) . . . . ?
 C5 C3' C9' C4' 0.3(6) . . . . ?
 C6A' C5A' C4A' C9A' 0.7(5) . . . . ?
 C4 C3 C2 C3" -178.5(3) . . . . ?
 C4 C3 C2 C1 0.5(4) . . . . ?
 C2A" N1A" C8A" C9A" -0.1(3) . . . . ?
 C2A" N1A" C8A" C7A" 178.2(3) . . . . ?
 C2A" C10A C11A C12A 115.6(4) . . . . ?
 C9A" C8A" C7A" C6A" 0.5(5) . . . . ?
 C9A" C4A" C5A" C6A" 0.8(5) . . . . ?
 C10A C2A" C3A" C2A -4.4(5) . . . . ?
 C10A C2A" C3A" C9A" 172.0(3) . . . . ?
 C4A" C9A" C3A" C2A -0.7(5) . . . . ?
 C4A" C9A" C3A" C2A" -177.4(3) . . . . ?
 C4A" C5A" C6A" C7A" -1.0(6) . . . . ?
 C3A" C2A C3A O4A -8.0(4) . . . . ?
 C3A" C2A C3A C4A 179.8(3) . . . . ?
 C3A" C2A C1A O1A -1.5(4) . . . . ?
 C3A" C2A C1A C6A -178.4(3) . . . . ?
 C3A" C2A" C10A C11A 156.4(3) . . . . ?
 C3A" C2A" C10A C14A -80.7(4) . . . . ?
 C3A" C2A" C10A C13A 37.3(4) . . . . ?
 C3A" C9A" C4A" C5A" 177.0(3) . . . . ?
 C4A' C9A' C8A' N1A' 177.0(3) . . . . ?
 C4A' C9A' C8A' C7A' -1.8(4) . . . . ?
 C4A' C5A' C6A' C7A' -1.1(5) . . . . ?
 C9' C3' C5 C6 -49.6(5) . . . . ?
 C9' C3' C5 C4 129.0(3) . . . . ?
 C9' C8' C7' C6' -3.3(5) . . . . ?
 C9' C4' C5' C6' -2.1(5) . . . . ?
 C4' C5' C6' C7' 0.3(6) . . . . ?
 C7 O3 C6 C1 139.4(3) . . . . ?
 C7 O3 C6 C5 -41.6(5) . . . . ?
 C7A" C8A" C9A" C4A" -0.6(5) . . . . ?
 C7A" C8A" C9A" C3A" -178.4(3) . . . . ?
 C4" C5" C6" C7" -1.6(5) . . . . ?
 C7' C8' C9' C3' 179.2(3) . . . . ?
 C7' C8' C9' C4' 1.5(5) . . . . ?
 C7" C8" C9" C3" 177.9(3) . . . . ?
 C7" C8" C9" C4" -1.1(5) . . . . ?
 C7A O3A C6A C5A -149.0(3) . . . . ?
 C7A O3A C6A C1A 37.0(4) . . . . ?
 C8 O4 C3 C2 -17.0(5) . . . . ?
 C8 O4 C3 C4 164.3(3) . . . . ?
 C13" C10" C11" C12" 3.8(5) . . . . ?
 C14A C10A C11A C12A -4.0(5) . . . . ?
 C8A O4A C3A C4A -55.3(4) . . . . ?
 C8A O4A C3A C2A 132.2(4) . . . . ?
 C13A C10A C11A C12A -123.6(4) . . . . ?
 C14" C10" C11" C12" 123.1(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.568
_oxdiff_exptl_absorpt_empirical_full_min  0.593
