data_cu_20220627_zh_wj_06_24_ome_0m
_audit_creation_date               2022-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_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           'C26 H33 N3 O8'
_chemical_formula_sum              'C26 H33 N3 O8'
_chemical_formula_weight           515.55
_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        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     8.3171(2)
_cell_length_b                     10.4531(3)
_cell_length_c                     16.3414(5)
_cell_angle_alpha                  84.815(2)
_cell_angle_beta                   83.036(2)
_cell_angle_gamma                  67.7400(10)
_cell_volume                       1303.61(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9898
_cell_measurement_temperature      198.00
_cell_measurement_theta_max        68.014
_cell_measurement_theta_min        2.728
_shelx_estimated_absorpt_T_max     0.923
_shelx_estimated_absorpt_T_min     0.888
_exptl_absorpt_coefficient_mu      0.815
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6616
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1161 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8785.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.313
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               548
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0767
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              28420
_diffrn_reflns_point_group_measured_fraction_full  0.972
_diffrn_reflns_point_group_measured_fraction_max  0.967
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.383
_diffrn_reflns_theta_min           2.727
_diffrn_ambient_temperature        198.00
_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 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.943
_reflns_Friedel_fraction_full      0.946
_reflns_Friedel_fraction_max       0.939
_reflns_number_gt                  24581
_reflns_number_total               28420
_reflns_special_details
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.251
_refine_diff_density_min           -0.252
_refine_diff_density_rms           0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 3567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.02(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       680
_refine_ls_number_reflns           28420
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0561
_refine_ls_R_factor_gt             0.0476
_refine_ls_restrained_S_all        1.039
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1180
_refine_ls_wR_factor_ref           0.1245
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.789(7)
 0.211(7)
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 Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C17(H17), C32(H32), C33(H33),
 C38(H38), C41(H41), C43(H43), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C19(H19A,H19B), C30(H30A,H30B), C45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C47(H47), C48(H48), C50(H50), C51(H51)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C52(H52A,
 H52B,H52C)
3.e :
 C16(H16), C40(H40)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.4211(4) 0.7807(3) -0.37489(18) 0.0320(7) Uani 1 1 d . . . . .
 O2 O 0.2505(4) 0.6546(3) -0.3634(2) 0.0372(7) Uani 1 1 d . . . . .
 O3 O 0.5988(4) 0.3486(3) -0.29313(18) 0.0333(7) Uani 1 1 d . . . . .
 O4 O 0.3946(4) 0.3175(3) -0.1962(2) 0.0408(7) Uani 1 1 d . . . . .
 O5 O 0.3851(4) 0.6807(3) -0.19845(16) 0.0307(6) Uani 1 1 d . . . . .
 O6 O 0.7207(4) 0.7953(3) -0.29518(19) 0.0390(7) Uani 1 1 d . . . . .
 O7 O 0.8743(4) 0.6481(3) -0.19128(19) 0.0368(7) Uani 1 1 d . . . . .
 O8 O -0.0701(5) 1.2492(4) -0.0390(2) 0.0548(9) Uani 1 1 d . . . . .
 N1 N 0.8225(5) 0.4811(4) -0.4033(2) 0.0398(9) Uani 1 1 d . . . . .
 N2 N 0.9242(5) 0.3845(4) -0.3654(3) 0.0418(9) Uani 1 1 d . . . . .
 N3 N 1.0232(6) 0.2876(5) -0.3363(3) 0.0618(13) Uani 1 1 d . . . . .
 C1 C 0.2532(5) 0.7883(5) -0.3908(3) 0.0328(9) Uani 1 1 d . . . . .
 C2 C 0.2266(6) 0.8150(6) -0.4817(3) 0.0434(11) Uani 1 1 d . . . . .
 H2A H 0.240763 0.901886 -0.501249 0.065 Uiso 1 1 calc R U . . .
 H2B H 0.108939 0.821580 -0.490006 0.065 Uiso 1 1 calc R U . . .
 H2C H 0.313001 0.738690 -0.512819 0.065 Uiso 1 1 calc R U . . .
 C3 C 0.1189(6) 0.8961(5) -0.3379(3) 0.0411(11) Uani 1 1 d . . . . .
 H3A H 0.002376 0.899102 -0.345351 0.062 Uiso 1 1 calc R U . . .
 H3B H 0.125505 0.986773 -0.354011 0.062 Uiso 1 1 calc R U . . .
 H3C H 0.141184 0.872970 -0.279850 0.062 Uiso 1 1 calc R U . . .
 C4 C 0.5362(5) 0.6453(5) -0.3960(3) 0.0307(9) Uani 1 1 d . . . . .
 H4 H 0.562364 0.642458 -0.457341 0.037 Uiso 1 1 calc R U . . .
 C5 C 0.4265(5) 0.5560(5) -0.3665(3) 0.0327(9) Uani 1 1 d . . . . .
 H5 H 0.444031 0.486977 -0.408573 0.039 Uiso 1 1 calc R U . . .
 C6 C 0.4609(5) 0.4815(4) -0.2817(3) 0.0315(9) Uani 1 1 d . . . . .
 C7 C 0.3089(6) 0.4432(5) -0.2419(3) 0.0375(10) Uani 1 1 d . . . . .
 H7A H 0.228756 0.515587 -0.205188 0.045 Uiso 1 1 calc R U . . .
 H7B H 0.242512 0.428528 -0.284154 0.045 Uiso 1 1 calc R U . . .
 C8 C 0.5486(6) 0.2433(5) -0.2468(3) 0.0399(10) Uani 1 1 d . . . . .
 C9 C 0.5111(8) 0.1574(6) -0.3058(4) 0.0615(16) Uani 1 1 d . . . . .
 H9A H 0.418377 0.217426 -0.339244 0.092 Uiso 1 1 calc R U . . .
 H9B H 0.473510 0.087464 -0.274500 0.092 Uiso 1 1 calc R U . . .
 H9C H 0.616941 0.111491 -0.342012 0.092 Uiso 1 1 calc R U . . .
 C10 C 0.6884(8) 0.1610(7) -0.1919(4) 0.0640(16) Uani 1 1 d . . . . .
 H10A H 0.798130 0.116055 -0.225813 0.096 Uiso 1 1 calc R U . . .
 H10B H 0.654041 0.090469 -0.159381 0.096 Uiso 1 1 calc R U . . .
 H10C H 0.704240 0.222896 -0.154706 0.096 Uiso 1 1 calc R U . . .
 C11 C 0.7053(5) 0.6041(5) -0.3560(3) 0.0304(9) Uani 1 1 d . . . . .
 C12 C 0.6884(5) 0.5797(4) -0.2612(3) 0.0285(9) Uani 1 1 d . . . . .
 H12 H 0.790070 0.494261 -0.247483 0.034 Uiso 1 1 calc R U . . .
 C13 C 0.5226(5) 0.5562(4) -0.2225(2) 0.0291(9) Uani 1 1 d . . . . .
 H13 H 0.553546 0.494463 -0.171737 0.035 Uiso 1 1 calc R U . . .
 C14 C 0.7898(6) 0.7145(5) -0.3666(3) 0.0367(10) Uani 1 1 d . . . . .
 H14 H 0.918823 0.666514 -0.365081 0.044 Uiso 1 1 calc R U . . .
 C15 C 0.7559(6) 0.8069(5) -0.4414(3) 0.0427(11) Uani 1 1 d . . . . .
 C16 C 0.7360(7) 0.8807(6) -0.5007(4) 0.0526(13) Uani 1 1 d . . . . .
 H16 H 0.719934 0.940571 -0.548923 0.063 Uiso 1 1 calc R U . . .
 C17 C 0.7164(5) 0.7016(4) -0.2275(3) 0.0316(9) Uani 1 1 d . . . . .
 H17 H 0.618228 0.748154 -0.185418 0.038 Uiso 1 1 calc R U . . .
 C18 C 0.9066(7) 0.7489(6) -0.1497(3) 0.0452(12) Uani 1 1 d . . . . .
 H18A H 0.920585 0.820346 -0.189887 0.068 Uiso 1 1 calc R U . . .
 H18B H 1.013332 0.704255 -0.121784 0.068 Uiso 1 1 calc R U . . .
 H18C H 0.807970 0.791550 -0.108883 0.068 Uiso 1 1 calc R U . . .
 C19 C 0.3582(6) 0.6974(5) -0.1113(3) 0.0346(10) Uani 1 1 d . . . . .
 H19A H 0.471658 0.674354 -0.088786 0.042 Uiso 1 1 calc R U . . .
 H19B H 0.302598 0.634109 -0.083891 0.042 Uiso 1 1 calc R U . . .
 C20 C 0.2431(5) 0.8444(5) -0.0949(3) 0.0313(9) Uani 1 1 d . . . . .
 C21 C 0.1212(6) 0.8757(5) -0.0259(3) 0.0389(10) Uani 1 1 d . . . . .
 H21 H 0.108697 0.802799 0.010086 0.047 Uiso 1 1 calc R U . . .
 C22 C 0.0190(7) 1.0105(6) -0.0093(3) 0.0429(11) Uani 1 1 d . . . . .
 H22 H -0.064490 1.030108 0.037634 0.051 Uiso 1 1 calc R U . . .
 C23 C 0.0374(6) 1.1176(5) -0.0607(3) 0.0392(11) Uani 1 1 d . . . . .
 C24 C 0.1581(6) 1.0890(5) -0.1296(3) 0.0387(10) Uani 1 1 d . . . . .
 H24 H 0.171863 1.162140 -0.164997 0.046 Uiso 1 1 calc R U . . .
 C25 C 0.2584(6) 0.9524(5) -0.1460(3) 0.0349(10) Uani 1 1 d . . . . .
 H25 H 0.339665 0.932670 -0.193667 0.042 Uiso 1 1 calc R U . . .
 C26 C -0.0469(10) 1.3607(6) -0.0888(4) 0.0712(19) Uani 1 1 d . . . . .
 H26A H -0.059195 1.350410 -0.146476 0.107 Uiso 1 1 calc R U . . .
 H26B H 0.069739 1.360327 -0.084285 0.107 Uiso 1 1 calc R U . . .
 H26C H -0.135201 1.448419 -0.069979 0.107 Uiso 1 1 calc R U . . .
 O9 O 0.3119(4) 0.6588(3) 0.29171(18) 0.0326(6) Uani 1 1 d . . . . .
 O10 O 0.1208(4) 0.6900(3) 0.1956(2) 0.0414(8) Uani 1 1 d . . . . .
 O11 O 0.5121(4) 0.2300(3) 0.37796(18) 0.0316(6) Uani 1 1 d . . . . .
 O12 O 0.2277(4) 0.3496(3) 0.3619(2) 0.0372(7) Uani 1 1 d . . . . .
 O13 O 0.8603(4) 0.2213(3) 0.3007(2) 0.0394(7) Uani 1 1 d . . . . .
 O14 O 0.9196(4) 0.3595(3) 0.19013(19) 0.0368(7) Uani 1 1 d . . . . .
 O15 O 0.4619(4) 0.3252(3) 0.19894(17) 0.0304(6) Uani 1 1 d . . . . .
 O16 O 0.6643(6) -0.2499(4) 0.0367(2) 0.0559(10) Uani 1 1 d . . . . .
 N4 N 0.5949(5) 0.5415(4) 0.3997(2) 0.0350(8) Uani 1 1 d . . . . .
 N5 N 0.6357(5) 0.6327(4) 0.3615(2) 0.0391(9) Uani 1 1 d . . . . .
 N6 N 0.6652(7) 0.7250(5) 0.3324(3) 0.0630(13) Uani 1 1 d . . . . .
 C27 C 0.1830(6) 0.7638(5) 0.2452(3) 0.0373(10) Uani 1 1 d . . . . .
 C28 C 0.0393(7) 0.8521(6) 0.3056(4) 0.0550(14) Uani 1 1 d . . . . .
 H28A H -0.014394 0.793830 0.339456 0.082 Uiso 1 1 calc R U . . .
 H28B H -0.049352 0.924220 0.275164 0.082 Uiso 1 1 calc R U . . .
 H28C H 0.088750 0.895198 0.341400 0.082 Uiso 1 1 calc R U . . .
 C29 C 0.2724(8) 0.8436(6) 0.1887(4) 0.0569(14) Uani 1 1 d . . . . .
 H29A H 0.321857 0.890861 0.221684 0.085 Uiso 1 1 calc R U . . .
 H29B H 0.187478 0.912168 0.154696 0.085 Uiso 1 1 calc R U . . .
 H29C H 0.365988 0.779741 0.152880 0.085 Uiso 1 1 calc R U . . .
 C30 C 0.1358(6) 0.5631(5) 0.2416(3) 0.0368(10) Uani 1 1 d . . . . .
 H30A H 0.142445 0.490513 0.204943 0.044 Uiso 1 1 calc R U . . .
 H30B H 0.036296 0.576771 0.284276 0.044 Uiso 1 1 calc R U . . .
 C31 C 0.3055(5) 0.5263(4) 0.2804(3) 0.0309(9) Uani 1 1 d . . . . .
 C32 C 0.3021(5) 0.4519(5) 0.3658(3) 0.0323(9) Uani 1 1 d . . . . .
 H32 H 0.229798 0.520537 0.407344 0.039 Uiso 1 1 calc R U . . .
 C33 C 0.4831(5) 0.3681(4) 0.3965(3) 0.0302(9) Uani 1 1 d . . . . .
 H33 H 0.475726 0.374339 0.457678 0.036 Uiso 1 1 calc R U . . .
 C34 C 0.3453(5) 0.2192(5) 0.3925(3) 0.0323(9) Uani 1 1 d . . . . .
 C35 C 0.2967(7) 0.1983(6) 0.4841(3) 0.0451(12) Uani 1 1 d . . . . .
 H35A H 0.380656 0.110901 0.505244 0.068 Uiso 1 1 calc R U . . .
 H35B H 0.179344 0.195459 0.492226 0.068 Uiso 1 1 calc R U . . .
 H35C H 0.298598 0.275018 0.513726 0.068 Uiso 1 1 calc R U . . .
 C36 C 0.3432(7) 0.1063(5) 0.3423(3) 0.0425(11) Uani 1 1 d . . . . .
 H36A H 0.379214 0.123118 0.284298 0.064 Uiso 1 1 calc R U . . .
 H36B H 0.224980 0.105535 0.347216 0.064 Uiso 1 1 calc R U . . .
 H36C H 0.424024 0.016795 0.362722 0.064 Uiso 1 1 calc R U . . .
 C37 C 0.6285(5) 0.4130(4) 0.3556(3) 0.0288(9) Uani 1 1 d . . . . .
 C38 C 0.8151(6) 0.3092(5) 0.3686(3) 0.0352(10) Uani 1 1 d . . . . .
 H38 H 0.895406 0.361013 0.363979 0.042 Uiso 1 1 calc R U . . .
 C39 C 0.8334(6) 0.2281(5) 0.4468(3) 0.0417(11) Uani 1 1 d . . . . .
 C40 C 0.8472(7) 0.1675(7) 0.5115(4) 0.0580(15) Uani 1 1 d . . . . .
 H40 H 0.858353 0.118517 0.563660 0.070 Uiso 1 1 calc R U . . .
 C41 C 0.7976(5) 0.3072(5) 0.2306(3) 0.0322(9) Uani 1 1 d . . . . .
 H41 H 0.765221 0.254535 0.191566 0.039 Uiso 1 1 calc R U . . .
 C42 C 1.0695(6) 0.2563(6) 0.1521(3) 0.0495(13) Uani 1 1 d . . . . .
 H42A H 1.140501 0.300671 0.117568 0.074 Uiso 1 1 calc R U . . .
 H42B H 1.033108 0.201913 0.117722 0.074 Uiso 1 1 calc R U . . .
 H42C H 1.138444 0.195298 0.194717 0.074 Uiso 1 1 calc R U . . .
 C43 C 0.6356(5) 0.4308(4) 0.2603(3) 0.0290(9) Uani 1 1 d . . . . .
 H43 H 0.662689 0.515701 0.244524 0.035 Uiso 1 1 calc R U . . .
 C44 C 0.4660(5) 0.4520(4) 0.2219(3) 0.0299(9) Uani 1 1 d . . . . .
 H44 H 0.461649 0.512734 0.170606 0.036 Uiso 1 1 calc R U . . .
 C45 C 0.4968(6) 0.3063(5) 0.1119(3) 0.0358(10) Uani 1 1 d . . . . .
 H45A H 0.597329 0.332153 0.090090 0.043 Uiso 1 1 calc R U . . .
 H45B H 0.394085 0.366796 0.083486 0.043 Uiso 1 1 calc R U . . .
 C46 C 0.5366(5) 0.1584(5) 0.0960(3) 0.0310(9) Uani 1 1 d . . . . .
 C47 C 0.4809(6) 0.1242(5) 0.0268(3) 0.0400(11) Uani 1 1 d . . . . .
 H47 H 0.411337 0.195837 -0.008507 0.048 Uiso 1 1 calc R U . . .
 C48 C 0.5254(7) -0.0121(5) 0.0090(3) 0.0446(12) Uani 1 1 d . . . . .
 H48 H 0.486085 -0.033607 -0.038311 0.054 Uiso 1 1 calc R U . . .
 C49 C 0.6266(7) -0.1174(5) 0.0595(3) 0.0394(11) Uani 1 1 d . . . . .
 C50 C 0.6829(6) -0.0867(5) 0.1289(3) 0.0385(10) Uani 1 1 d . . . . .
 H50 H 0.752431 -0.158676 0.164037 0.046 Uiso 1 1 calc R U . . .
 C51 C 0.6360(6) 0.0512(5) 0.1465(3) 0.0345(10) Uani 1 1 d . . . . .
 H51 H 0.673152 0.072386 0.194531 0.041 Uiso 1 1 calc R U . . .
 C52 C 0.7780(11) -0.3585(6) 0.0840(4) 0.074(2) Uani 1 1 d . . . . .
 H52A H 0.786830 -0.447475 0.065064 0.112 Uiso 1 1 calc R U . . .
 H52B H 0.732511 -0.350889 0.142256 0.112 Uiso 1 1 calc R U . . .
 H52C H 0.893801 -0.352722 0.077452 0.112 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
 O1 C1 1.423(5) . ?
 O1 C4 1.421(5) . ?
 O2 C1 1.436(5) . ?
 O2 C5 1.434(5) . ?
 O3 C6 1.438(5) . ?
 O3 C8 1.443(5) . ?
 O4 C7 1.427(6) . ?
 O4 C8 1.426(6) . ?
 O5 C13 1.419(5) . ?
 O5 C19 1.431(5) . ?
 O6 C14 1.433(6) . ?
 O6 C17 1.416(5) . ?
 O7 C17 1.401(5) . ?
 O7 C18 1.425(5) . ?
 O8 C23 1.377(6) . ?
 O8 C26 1.421(8) . ?
 N1 N2 1.219(6) . ?
 N1 C11 1.499(6) . ?
 N2 N3 1.142(6) . ?
 C1 C2 1.514(6) . ?
 C1 C3 1.501(7) . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C4 H4 1.0000 . ?
 C4 C5 1.547(6) . ?
 C4 C11 1.518(6) . ?
 C5 H5 1.0000 . ?
 C5 C6 1.531(6) . ?
 C6 C7 1.522(6) . ?
 C6 C13 1.539(6) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C8 C9 1.508(8) . ?
 C8 C10 1.500(8) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 C12 1.545(6) . ?
 C11 C14 1.550(6) . ?
 C12 H12 1.0000 . ?
 C12 C13 1.542(6) . ?
 C12 C17 1.537(6) . ?
 C13 H13 1.0000 . ?
 C14 H14 1.0000 . ?
 C14 C15 1.474(7) . ?
 C15 C16 1.171(7) . ?
 C16 H16 0.9500 . ?
 C17 H17 1.0000 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.499(7) . ?
 C20 C21 1.394(6) . ?
 C20 C25 1.379(6) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.374(7) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.383(7) . ?
 C23 C24 1.387(7) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.385(7) . ?
 C25 H25 0.9500 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 O9 C27 1.445(5) . ?
 O9 C31 1.436(5) . ?
 O10 C27 1.426(5) . ?
 O10 C30 1.434(6) . ?
 O11 C33 1.426(5) . ?
 O11 C34 1.423(5) . ?
 O12 C32 1.433(5) . ?
 O12 C34 1.432(5) . ?
 O13 C38 1.428(6) . ?
 O13 C41 1.412(5) . ?
 O14 C41 1.400(5) . ?
 O14 C42 1.421(6) . ?
 O15 C44 1.424(5) . ?
 O15 C45 1.432(5) . ?
 O16 C49 1.374(6) . ?
 O16 C52 1.409(8) . ?
 N4 N5 1.225(6) . ?
 N4 C37 1.498(5) . ?
 N5 N6 1.133(6) . ?
 C27 C28 1.516(7) . ?
 C27 C29 1.505(7) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.517(6) . ?
 C31 C32 1.537(6) . ?
 C31 C44 1.529(6) . ?
 C32 H32 1.0000 . ?
 C32 C33 1.546(6) . ?
 C33 H33 1.0000 . ?
 C33 C37 1.519(6) . ?
 C34 C35 1.520(7) . ?
 C34 C36 1.504(6) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 C38 1.548(6) . ?
 C37 C43 1.547(6) . ?
 C38 H38 1.0000 . ?
 C38 C39 1.458(7) . ?
 C39 C40 1.177(7) . ?
 C40 H40 0.9500 . ?
 C41 H41 1.0000 . ?
 C41 C43 1.535(6) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43 1.0000 . ?
 C43 C44 1.545(6) . ?
 C44 H44 1.0000 . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C46 1.494(6) . ?
 C46 C47 1.396(6) . ?
 C46 C51 1.385(6) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.379(7) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.380(7) . ?
 C49 C50 1.386(7) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.390(7) . ?
 C51 H51 0.9500 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?

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
 C4 O1 C1 105.0(3) . . ?
 C5 O2 C1 108.8(3) . . ?
 C6 O3 C8 109.4(3) . . ?
 C8 O4 C7 105.9(3) . . ?
 C13 O5 C19 113.9(3) . . ?
 C17 O6 C14 106.7(3) . . ?
 C17 O7 C18 113.1(4) . . ?
 C23 O8 C26 116.8(4) . . ?
 N2 N1 C11 117.8(4) . . ?
 N3 N2 N1 173.8(5) . . ?
 O1 C1 O2 104.3(3) . . ?
 O1 C1 C2 111.9(4) . . ?
 O1 C1 C3 108.1(3) . . ?
 O2 C1 C2 110.0(4) . . ?
 O2 C1 C3 109.2(4) . . ?
 C3 C1 C2 113.0(4) . . ?
 C1 C2 H2A 109.5 . . ?
 C1 C2 H2B 109.5 . . ?
 C1 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 C1 C3 H3A 109.5 . . ?
 C1 C3 H3B 109.5 . . ?
 C1 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 O1 C4 H4 109.4 . . ?
 O1 C4 C5 103.0(3) . . ?
 O1 C4 C11 110.8(3) . . ?
 C5 C4 H4 109.4 . . ?
 C11 C4 H4 109.4 . . ?
 C11 C4 C5 114.6(4) . . ?
 O2 C5 C4 103.2(3) . . ?
 O2 C5 H5 109.5 . . ?
 O2 C5 C6 109.4(3) . . ?
 C4 C5 H5 109.5 . . ?
 C6 C5 C4 115.4(3) . . ?
 C6 C5 H5 109.5 . . ?
 O3 C6 C5 108.2(3) . . ?
 O3 C6 C7 102.7(3) . . ?
 O3 C6 C13 106.2(3) . . ?
 C5 C6 C13 114.1(3) . . ?
 C7 C6 C5 112.6(3) . . ?
 C7 C6 C13 112.1(4) . . ?
 O4 C7 C6 102.5(3) . . ?
 O4 C7 H7A 111.3 . . ?
 O4 C7 H7B 111.3 . . ?
 C6 C7 H7A 111.3 . . ?
 C6 C7 H7B 111.3 . . ?
 H7A C7 H7B 109.2 . . ?
 O3 C8 C9 109.2(4) . . ?
 O3 C8 C10 109.0(4) . . ?
 O4 C8 O3 104.9(3) . . ?
 O4 C8 C9 110.9(4) . . ?
 O4 C8 C10 108.5(4) . . ?
 C10 C8 C9 113.9(5) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 N1 C11 C4 102.0(3) . . ?
 N1 C11 C12 115.5(3) . . ?
 N1 C11 C14 108.2(3) . . ?
 C4 C11 C12 115.0(3) . . ?
 C4 C11 C14 114.6(4) . . ?
 C12 C11 C14 101.8(3) . . ?
 C11 C12 H12 106.8 . . ?
 C13 C12 C11 116.5(3) . . ?
 C13 C12 H12 106.8 . . ?
 C17 C12 C11 104.7(3) . . ?
 C17 C12 H12 106.8 . . ?
 C17 C12 C13 114.6(3) . . ?
 O5 C13 C6 110.3(3) . . ?
 O5 C13 C12 112.7(3) . . ?
 O5 C13 H13 107.6 . . ?
 C6 C13 C12 110.8(3) . . ?
 C6 C13 H13 107.6 . . ?
 C12 C13 H13 107.6 . . ?
 O6 C14 C11 104.7(3) . . ?
 O6 C14 H14 108.7 . . ?
 O6 C14 C15 109.2(4) . . ?
 C11 C14 H14 108.7 . . ?
 C15 C14 C11 116.6(4) . . ?
 C15 C14 H14 108.7 . . ?
 C16 C15 C14 177.0(5) . . ?
 C15 C16 H16 180.0 . . ?
 O6 C17 C12 107.2(3) . . ?
 O6 C17 H17 110.0 . . ?
 O7 C17 O6 111.9(3) . . ?
 O7 C17 C12 107.6(3) . . ?
 O7 C17 H17 110.0 . . ?
 C12 C17 H17 110.0 . . ?
 O7 C18 H18A 109.5 . . ?
 O7 C18 H18B 109.5 . . ?
 O7 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 O5 C19 H19A 109.9 . . ?
 O5 C19 H19B 109.9 . . ?
 O5 C19 C20 109.1(3) . . ?
 H19A C19 H19B 108.3 . . ?
 C20 C19 H19A 109.9 . . ?
 C20 C19 H19B 109.9 . . ?
 C21 C20 C19 120.7(4) . . ?
 C25 C20 C19 121.1(4) . . ?
 C25 C20 C21 118.2(4) . . ?
 C20 C21 H21 119.5 . . ?
 C22 C21 C20 121.0(4) . . ?
 C22 C21 H21 119.5 . . ?
 C21 C22 H22 120.0 . . ?
 C21 C22 C23 120.0(4) . . ?
 C23 C22 H22 120.0 . . ?
 O8 C23 C22 116.0(4) . . ?
 O8 C23 C24 124.0(4) . . ?
 C22 C23 C24 120.0(4) . . ?
 C23 C24 H24 120.5 . . ?
 C25 C24 C23 119.1(4) . . ?
 C25 C24 H24 120.4 . . ?
 C20 C25 C24 121.7(4) . . ?
 C20 C25 H25 119.2 . . ?
 C24 C25 H25 119.2 . . ?
 O8 C26 H26A 109.5 . . ?
 O8 C26 H26B 109.5 . . ?
 O8 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C31 O9 C27 109.0(3) . . ?
 C27 O10 C30 105.8(3) . . ?
 C34 O11 C33 105.3(3) . . ?
 C34 O12 C32 108.6(3) . . ?
 C41 O13 C38 106.8(3) . . ?
 C41 O14 C42 113.4(4) . . ?
 C44 O15 C45 113.4(3) . . ?
 C49 O16 C52 117.0(4) . . ?
 N5 N4 C37 117.4(4) . . ?
 N6 N5 N4 173.3(5) . . ?
 O9 C27 C28 108.3(4) . . ?
 O9 C27 C29 108.6(4) . . ?
 O10 C27 O9 105.4(3) . . ?
 O10 C27 C28 111.9(4) . . ?
 O10 C27 C29 108.3(4) . . ?
 C29 C27 C28 114.0(4) . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 O10 C30 H30A 111.3 . . ?
 O10 C30 H30B 111.3 . . ?
 O10 C30 C31 102.5(3) . . ?
 H30A C30 H30B 109.2 . . ?
 C31 C30 H30A 111.3 . . ?
 C31 C30 H30B 111.3 . . ?
 O9 C31 C30 103.3(3) . . ?
 O9 C31 C32 108.0(3) . . ?
 O9 C31 C44 106.0(3) . . ?
 C30 C31 C32 112.1(4) . . ?
 C30 C31 C44 112.7(3) . . ?
 C44 C31 C32 114.0(3) . . ?
 O12 C32 C31 109.0(3) . . ?
 O12 C32 H32 109.6 . . ?
 O12 C32 C33 103.7(3) . . ?
 C31 C32 H32 109.6 . . ?
 C31 C32 C33 115.2(3) . . ?
 C33 C32 H32 109.6 . . ?
 O11 C33 C32 102.8(3) . . ?
 O11 C33 H33 109.4 . . ?
 O11 C33 C37 111.4(3) . . ?
 C32 C33 H33 109.4 . . ?
 C37 C33 C32 114.3(3) . . ?
 C37 C33 H33 109.4 . . ?
 O11 C34 O12 104.2(3) . . ?
 O11 C34 C35 111.5(3) . . ?
 O11 C34 C36 109.2(4) . . ?
 O12 C34 C35 109.8(4) . . ?
 O12 C34 C36 109.0(3) . . ?
 C36 C34 C35 112.8(4) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 N4 C37 C33 101.5(3) . . ?
 N4 C37 C38 108.9(3) . . ?
 N4 C37 C43 115.5(3) . . ?
 C33 C37 C38 114.7(3) . . ?
 C33 C37 C43 114.8(3) . . ?
 C43 C37 C38 101.9(3) . . ?
 O13 C38 C37 104.2(3) . . ?
 O13 C38 H38 108.7 . . ?
 O13 C38 C39 110.8(4) . . ?
 C37 C38 H38 108.7 . . ?
 C39 C38 C37 115.5(4) . . ?
 C39 C38 H38 108.7 . . ?
 C40 C39 C38 177.3(6) . . ?
 C39 C40 H40 180.0 . . ?
 O13 C41 H41 109.8 . . ?
 O13 C41 C43 107.6(3) . . ?
 O14 C41 O13 112.2(3) . . ?
 O14 C41 H41 109.8 . . ?
 O14 C41 C43 107.6(3) . . ?
 C43 C41 H41 109.8 . . ?
 O14 C42 H42A 109.5 . . ?
 O14 C42 H42B 109.5 . . ?
 O14 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C37 C43 H43 106.6 . . ?
 C41 C43 C37 104.0(3) . . ?
 C41 C43 H43 106.6 . . ?
 C41 C43 C44 115.8(3) . . ?
 C44 C43 C37 116.4(3) . . ?
 C44 C43 H43 106.6 . . ?
 O15 C44 C31 110.6(3) . . ?
 O15 C44 C43 112.2(3) . . ?
 O15 C44 H44 107.7 . . ?
 C31 C44 C43 110.8(3) . . ?
 C31 C44 H44 107.7 . . ?
 C43 C44 H44 107.7 . . ?
 O15 C45 H45A 109.8 . . ?
 O15 C45 H45B 109.8 . . ?
 O15 C45 C46 109.5(4) . . ?
 H45A C45 H45B 108.2 . . ?
 C46 C45 H45A 109.8 . . ?
 C46 C45 H45B 109.8 . . ?
 C47 C46 C45 120.4(4) . . ?
 C51 C46 C45 121.6(4) . . ?
 C51 C46 C47 117.9(4) . . ?
 C46 C47 H47 119.6 . . ?
 C48 C47 C46 120.9(4) . . ?
 C48 C47 H47 119.6 . . ?
 C47 C48 H48 119.8 . . ?
 C47 C48 C49 120.4(4) . . ?
 C49 C48 H48 119.8 . . ?
 O16 C49 C48 116.2(4) . . ?
 O16 C49 C50 123.8(4) . . ?
 C48 C49 C50 120.1(4) . . ?
 C49 C50 H50 120.5 . . ?
 C49 C50 C51 119.0(4) . . ?
 C51 C50 H50 120.5 . . ?
 C46 C51 C50 121.9(4) . . ?
 C46 C51 H51 119.1 . . ?
 C50 C51 H51 119.1 . . ?
 O16 C52 H52A 109.5 . . ?
 O16 C52 H52B 109.5 . . ?
 O16 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?

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
 O1 C4 C5 O2 21.8(4) . . . . ?
 O1 C4 C5 C6 -97.4(4) . . . . ?
 O1 C4 C11 N1 -164.9(3) . . . . ?
 O1 C4 C11 C12 69.3(5) . . . . ?
 O1 C4 C11 C14 -48.2(5) . . . . ?
 O2 C5 C6 O3 154.8(3) . . . . ?
 O2 C5 C6 C7 42.1(5) . . . . ?
 O2 C5 C6 C13 -87.2(4) . . . . ?
 O3 C6 C7 O4 31.3(4) . . . . ?
 O3 C6 C13 O5 -172.0(3) . . . . ?
 O3 C6 C13 C12 62.6(4) . . . . ?
 O5 C19 C20 C21 144.3(4) . . . . ?
 O5 C19 C20 C25 -37.6(5) . . . . ?
 O8 C23 C24 C25 -179.3(4) . . . . ?
 N1 C11 C12 C13 -100.6(4) . . . . ?
 N1 C11 C12 C17 131.6(4) . . . . ?
 N1 C11 C14 O6 -155.0(3) . . . . ?
 N1 C11 C14 C15 84.3(5) . . . . ?
 N2 N1 C11 C4 -142.0(4) . . . . ?
 N2 N1 C11 C12 -16.6(6) . . . . ?
 N2 N1 C11 C14 96.8(5) . . . . ?
 C1 O1 C4 C5 -37.6(4) . . . . ?
 C1 O1 C4 C11 -160.6(3) . . . . ?
 C1 O2 C5 C4 1.7(4) . . . . ?
 C1 O2 C5 C6 125.1(4) . . . . ?
 C4 O1 C1 O2 39.4(4) . . . . ?
 C4 O1 C1 C2 -79.5(4) . . . . ?
 C4 O1 C1 C3 155.5(3) . . . . ?
 C4 C5 C6 O3 -89.4(4) . . . . ?
 C4 C5 C6 C7 157.9(4) . . . . ?
 C4 C5 C6 C13 28.6(5) . . . . ?
 C4 C11 C12 C13 17.9(5) . . . . ?
 C4 C11 C12 C17 -109.9(4) . . . . ?
 C4 C11 C14 O6 91.9(4) . . . . ?
 C4 C11 C14 C15 -28.8(6) . . . . ?
 C5 O2 C1 O1 -24.8(4) . . . . ?
 C5 O2 C1 C2 95.4(4) . . . . ?
 C5 O2 C1 C3 -140.1(3) . . . . ?
 C5 C4 C11 N1 79.1(4) . . . . ?
 C5 C4 C11 C12 -46.7(5) . . . . ?
 C5 C4 C11 C14 -164.2(4) . . . . ?
 C5 C6 C7 O4 147.4(4) . . . . ?
 C5 C6 C13 O5 69.0(4) . . . . ?
 C5 C6 C13 C12 -56.5(4) . . . . ?
 C6 O3 C8 O4 -10.4(4) . . . . ?
 C6 O3 C8 C9 108.6(4) . . . . ?
 C6 O3 C8 C10 -126.4(4) . . . . ?
 C7 O4 C8 O3 31.3(4) . . . . ?
 C7 O4 C8 C9 -86.5(5) . . . . ?
 C7 O4 C8 C10 147.7(4) . . . . ?
 C7 C6 C13 O5 -60.5(4) . . . . ?
 C7 C6 C13 C12 174.0(3) . . . . ?
 C8 O3 C6 C5 -132.1(4) . . . . ?
 C8 O3 C6 C7 -12.9(4) . . . . ?
 C8 O3 C6 C13 105.0(4) . . . . ?
 C8 O4 C7 C6 -39.0(4) . . . . ?
 C11 C4 C5 O2 142.2(3) . . . . ?
 C11 C4 C5 C6 23.0(5) . . . . ?
 C11 C12 C13 O5 -91.7(4) . . . . ?
 C11 C12 C13 C6 32.4(5) . . . . ?
 C11 C12 C17 O6 8.2(4) . . . . ?
 C11 C12 C17 O7 -112.3(4) . . . . ?
 C12 C11 C14 O6 -32.9(4) . . . . ?
 C12 C11 C14 C15 -153.6(4) . . . . ?
 C13 O5 C19 C20 166.2(3) . . . . ?
 C13 C6 C7 O4 -82.3(4) . . . . ?
 C13 C12 C17 O6 -120.7(4) . . . . ?
 C13 C12 C17 O7 118.8(4) . . . . ?
 C14 O6 C17 O7 87.5(4) . . . . ?
 C14 O6 C17 C12 -30.2(4) . . . . ?
 C14 C11 C12 C13 142.4(4) . . . . ?
 C14 C11 C12 C17 14.7(4) . . . . ?
 C17 O6 C14 C11 40.0(4) . . . . ?
 C17 O6 C14 C15 165.5(3) . . . . ?
 C17 C12 C13 O5 31.0(5) . . . . ?
 C17 C12 C13 C6 155.2(3) . . . . ?
 C18 O7 C17 O6 68.8(5) . . . . ?
 C18 O7 C17 C12 -173.6(4) . . . . ?
 C19 O5 C13 C6 130.8(4) . . . . ?
 C19 O5 C13 C12 -104.7(4) . . . . ?
 C19 C20 C21 C22 178.1(4) . . . . ?
 C19 C20 C25 C24 -177.2(4) . . . . ?
 C20 C21 C22 C23 -0.7(7) . . . . ?
 C21 C20 C25 C24 0.9(6) . . . . ?
 C21 C22 C23 O8 -179.8(4) . . . . ?
 C21 C22 C23 C24 0.5(7) . . . . ?
 C22 C23 C24 C25 0.3(7) . . . . ?
 C23 C24 C25 C20 -1.1(7) . . . . ?
 C25 C20 C21 C22 0.0(7) . . . . ?
 C26 O8 C23 C22 176.9(5) . . . . ?
 C26 O8 C23 C24 -3.4(7) . . . . ?
 O9 C31 C32 O12 157.2(3) . . . . ?
 O9 C31 C32 C33 -86.7(4) . . . . ?
 O9 C31 C44 O15 -173.4(3) . . . . ?
 O9 C31 C44 C43 61.6(4) . . . . ?
 O10 C30 C31 O9 31.0(4) . . . . ?
 O10 C30 C31 C32 147.0(4) . . . . ?
 O10 C30 C31 C44 -82.9(4) . . . . ?
 O11 C33 C37 N4 -166.5(3) . . . . ?
 O11 C33 C37 C38 -49.3(5) . . . . ?
 O11 C33 C37 C43 68.2(4) . . . . ?
 O12 C32 C33 O11 19.8(4) . . . . ?
 O12 C32 C33 C37 140.7(3) . . . . ?
 O13 C41 C43 C37 6.5(4) . . . . ?
 O13 C41 C43 C44 -122.5(4) . . . . ?
 O14 C41 C43 C37 -114.6(3) . . . . ?
 O14 C41 C43 C44 116.4(4) . . . . ?
 O15 C45 C46 C47 143.6(4) . . . . ?
 O15 C45 C46 C51 -39.5(6) . . . . ?
 O16 C49 C50 C51 -179.5(4) . . . . ?
 N4 C37 C38 O13 -156.9(3) . . . . ?
 N4 C37 C38 C39 81.3(5) . . . . ?
 N4 C37 C43 C41 134.4(4) . . . . ?
 N4 C37 C43 C44 -96.9(4) . . . . ?
 N5 N4 C37 C33 -149.8(4) . . . . ?
 N5 N4 C37 C38 88.9(5) . . . . ?
 N5 N4 C37 C43 -25.0(5) . . . . ?
 C27 O9 C31 C30 -13.4(4) . . . . ?
 C27 O9 C31 C32 -132.3(4) . . . . ?
 C27 O9 C31 C44 105.2(4) . . . . ?
 C27 O10 C30 C31 -37.9(4) . . . . ?
 C30 O10 C27 O9 30.0(4) . . . . ?
 C30 O10 C27 C28 -87.5(4) . . . . ?
 C30 O10 C27 C29 146.1(4) . . . . ?
 C30 C31 C32 O12 44.1(5) . . . . ?
 C30 C31 C32 C33 160.2(4) . . . . ?
 C30 C31 C44 O15 -61.1(4) . . . . ?
 C30 C31 C44 C43 173.8(4) . . . . ?
 C31 O9 C27 O10 -9.4(4) . . . . ?
 C31 O9 C27 C28 110.5(4) . . . . ?
 C31 O9 C27 C29 -125.2(4) . . . . ?
 C31 C32 C33 O11 -99.2(4) . . . . ?
 C31 C32 C33 C37 21.6(5) . . . . ?
 C32 O12 C34 O11 -26.1(4) . . . . ?
 C32 O12 C34 C35 93.4(4) . . . . ?
 C32 O12 C34 C36 -142.6(4) . . . . ?
 C32 C31 C44 O15 68.0(4) . . . . ?
 C32 C31 C44 C43 -57.0(4) . . . . ?
 C32 C33 C37 N4 77.6(4) . . . . ?
 C32 C33 C37 C38 -165.3(3) . . . . ?
 C32 C33 C37 C43 -47.7(5) . . . . ?
 C33 O11 C34 O12 39.5(4) . . . . ?
 C33 O11 C34 C35 -78.9(4) . . . . ?
 C33 O11 C34 C36 155.8(3) . . . . ?
 C33 C37 C38 O13 90.2(4) . . . . ?
 C33 C37 C38 C39 -31.5(5) . . . . ?
 C33 C37 C43 C41 -108.0(4) . . . . ?
 C33 C37 C43 C44 20.7(5) . . . . ?
 C34 O11 C33 C32 -36.4(4) . . . . ?
 C34 O11 C33 C37 -159.2(3) . . . . ?
 C34 O12 C32 C31 126.9(4) . . . . ?
 C34 O12 C32 C33 3.7(4) . . . . ?
 C37 C43 C44 O15 -93.7(4) . . . . ?
 C37 C43 C44 C31 30.5(5) . . . . ?
 C38 O13 C41 O14 88.5(4) . . . . ?
 C38 O13 C41 C43 -29.6(4) . . . . ?
 C38 C37 C43 C41 16.6(4) . . . . ?
 C38 C37 C43 C44 145.3(3) . . . . ?
 C41 O13 C38 C37 40.5(4) . . . . ?
 C41 O13 C38 C39 165.3(3) . . . . ?
 C41 C43 C44 O15 29.1(5) . . . . ?
 C41 C43 C44 C31 153.2(4) . . . . ?
 C42 O14 C41 O13 67.9(5) . . . . ?
 C42 O14 C41 C43 -174.0(4) . . . . ?
 C43 C37 C38 O13 -34.5(4) . . . . ?
 C43 C37 C38 C39 -156.2(4) . . . . ?
 C44 O15 C45 C46 165.1(3) . . . . ?
 C44 C31 C32 O12 -85.3(4) . . . . ?
 C44 C31 C32 C33 30.8(5) . . . . ?
 C45 O15 C44 C31 132.1(4) . . . . ?
 C45 O15 C44 C43 -103.6(4) . . . . ?
 C45 C46 C47 C48 176.3(4) . . . . ?
 C45 C46 C51 C50 -175.7(4) . . . . ?
 C46 C47 C48 C49 -0.2(8) . . . . ?
 C47 C46 C51 C50 1.3(7) . . . . ?
 C47 C48 C49 O16 -180.0(5) . . . . ?
 C47 C48 C49 C50 0.6(7) . . . . ?
 C48 C49 C50 C51 -0.1(7) . . . . ?
 C49 C50 C51 C46 -0.8(7) . . . . ?
 C51 C46 C47 C48 -0.8(7) . . . . ?
 C52 O16 C49 C48 175.5(5) . . . . ?
 C52 O16 C49 C50 -5.1(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.789(7)
 2 0.211(7)

