data_d8v4065_0m1_a
_audit_creation_date               2019-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          TetH[10]
_chemical_formula_moiety           'C50 H58 N2 O4'
_chemical_formula_sum              'C50 H58 N2 O4'
_chemical_formula_weight           750.98
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     11.4260(14)
_cell_length_b                     14.3687(17)
_cell_length_c                     15.1478(18)
_cell_angle_alpha                  103.508(4)
_cell_angle_beta                   108.336(4)
_cell_angle_gamma                  109.432(4)
_cell_volume                       2061.1(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9965
_cell_measurement_temperature      122
_cell_measurement_theta_max        61.011
_cell_measurement_theta_min        5.361
_shelx_estimated_absorpt_T_max     0.999
_shelx_estimated_absorpt_T_min     0.999
_exptl_absorpt_coefficient_mu      0.076
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.6878
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9219.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic yellowish orange'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.210
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         rhombohedral
_exptl_crystal_F_000               808
_exptl_crystal_recrystallization_method  'from ether and ethanol'
_exptl_crystal_size_max            0.01
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0427
_diffrn_reflns_av_unetI/netI       0.0414
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              45231
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.575
_diffrn_reflns_theta_min           2.345
_diffrn_ambient_temperature        122
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8854
_reflns_number_total               11517
_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 V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.368
_refine_diff_density_min           -0.281
_refine_diff_density_rms           0.051
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.012
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       519
_refine_ls_number_reflns           11517
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0680
_refine_ls_R_factor_gt             0.0469
_refine_ls_restrained_S_all        1.012
_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)+(0.0570P)²+0.8305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1124
_refine_ls_wR_factor_ref           0.1234
_refine_special_details            ?
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C7(H7), C21(H21), C38(H38), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C30(H30), C44(H44)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_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 0.69251(10) 0.64032(7) 0.33145(7) 0.02050(19) Uani 1 1 d . . . . .
 O2 O 0.59344(9) 0.72058(7) 0.23792(6) 0.01920(19) Uani 1 1 d . . . . .
 O3 O 0.68069(9) 1.02378(7) 0.78982(6) 0.01666(18) Uani 1 1 d . . . . .
 O4 O 0.45811(9) 0.98272(7) 0.69303(6) 0.01802(18) Uani 1 1 d . . . . .
 N1 N 0.68979(11) 0.63723(8) 0.68810(8) 0.0156(2) Uani 1 1 d . . . . .
 N2 N 0.14787(10) 0.70961(8) 0.30488(7) 0.0166(2) Uani 1 1 d . . . . .
 C1 C 0.95506(17) 0.61178(18) 0.75427(13) 0.0433(4) Uani 1 1 d . . . . .
 H1A H 0.925899 0.537440 0.713328 0.065 Uiso 1 1 calc GR . . . .
 H1B H 1.052490 0.643929 0.800646 0.065 Uiso 1 1 calc GR . . . .
 H1C H 0.941247 0.651393 0.710425 0.065 Uiso 1 1 calc GR . . . .
 C2 C 0.87044(14) 0.61580(12) 0.81396(10) 0.0241(3) Uani 1 1 d . . . . .
 H2A H 0.905765 0.690408 0.859556 0.029 Uiso 1 1 calc R . . . .
 H2B H 0.881599 0.573020 0.855846 0.029 Uiso 1 1 calc R . . . .
 C3 C 0.71798(13) 0.57354(10) 0.74662(9) 0.0184(2) Uani 1 1 d . . . . .
 H3A H 0.683368 0.499444 0.700132 0.022 Uiso 1 1 calc R . . . .
 H3B H 0.667219 0.571893 0.788953 0.022 Uiso 1 1 calc R . . . .
 C4 C 0.66987(12) 0.61619(9) 0.58893(9) 0.0136(2) Uani 1 1 d . . . . .
 C5 C 0.64739(11) 0.69825(9) 0.56005(8) 0.0126(2) Uani 1 1 d . . . . .
 C6 C 0.64552(12) 0.69707(9) 0.46658(8) 0.0129(2) Uani 1 1 d . . . . .
 C7 C 0.63482(12) 0.77271(9) 0.41259(9) 0.0139(2) Uani 1 1 d . . . . .
 H7 H 0.690376 0.849457 0.458381 0.017 Uiso 1 1 calc R . . . .
 C8 C 0.48953(12) 0.74748(9) 0.34358(9) 0.0143(2) Uani 1 1 d . . . . .
 C9 C 0.37683(12) 0.75025(9) 0.36137(9) 0.0140(2) Uani 1 1 d . . . . .
 C10 C 0.24912(12) 0.70319(9) 0.27565(9) 0.0156(2) Uani 1 1 d . . . . .
 C11 C 0.00903(13) 0.68241(11) 0.23541(10) 0.0212(3) Uani 1 1 d . . . . .
 H11A H -0.049537 0.676530 0.272011 0.025 Uiso 1 1 calc R . . . .
 H11B H -0.028214 0.611730 0.181920 0.025 Uiso 1 1 calc R . . . .
 C12 C 0.00016(15) 0.76320(13) 0.18662(11) 0.0298(3) Uani 1 1 d . . . . .
 H12A H 0.061171 0.771004 0.151952 0.036 Uiso 1 1 calc R . . . .
 H12B H -0.094990 0.735215 0.135221 0.036 Uiso 1 1 calc R . . . .
 C13 C 0.03986(16) 0.87184(13) 0.26055(12) 0.0322(3) Uani 1 1 d . . . . .
 H13A H -0.024531 0.865795 0.291418 0.048 Uiso 1 1 calc GR . . . .
 H13B H 0.036782 0.920735 0.225272 0.048 Uiso 1 1 calc GR . . . .
 H13C H 0.133045 0.899353 0.312845 0.048 Uiso 1 1 calc GR . . . .
 C14 C 0.67192(12) 0.62097(9) 0.41245(9) 0.0145(2) Uani 1 1 d . . . . .
 C15 C 0.68894(12) 0.53681(9) 0.43779(9) 0.0140(2) Uani 1 1 d . . . . .
 C16 C 0.72806(13) 0.46047(10) 0.37748(9) 0.0170(2) Uani 1 1 d . . . . .
 C17 C 0.72204(16) 0.36884(11) 0.41351(12) 0.0264(3) Uani 1 1 d . . . . .
 H17A H 0.789460 0.397331 0.483588 0.040 Uiso 1 1 calc GR . . . .
 H17B H 0.742975 0.319521 0.371617 0.040 Uiso 1 1 calc GR . . . .
 H17C H 0.629836 0.330918 0.408444 0.040 Uiso 1 1 calc GR . . . .
 C18 C 0.63271(15) 0.41181(11) 0.26460(10) 0.0256(3) Uani 1 1 d . . . . .
 H18A H 0.538135 0.371364 0.253969 0.038 Uiso 1 1 calc GR . . . .
 H18B H 0.661610 0.364103 0.228939 0.038 Uiso 1 1 calc GR . . . .
 H18C H 0.637601 0.468920 0.238909 0.038 Uiso 1 1 calc GR . . . .
 C19 C 0.87595(14) 0.52373(11) 0.39343(11) 0.0248(3) Uani 1 1 d . . . . .
 H19A H 0.880120 0.579937 0.366550 0.037 Uiso 1 1 calc GR . . . .
 H19B H 0.905080 0.475683 0.358511 0.037 Uiso 1 1 calc GR . . . .
 H19C H 0.937007 0.555957 0.465401 0.037 Uiso 1 1 calc GR . . . .
 C20 C 0.68354(12) 0.53506(9) 0.52800(9) 0.0146(2) Uani 1 1 d . . . . .
 H20 H 0.689210 0.478254 0.548140 0.018 Uiso 1 1 calc R . . . .
 C21 C 0.68822(13) 0.73866(10) 0.33332(9) 0.0162(2) Uani 1 1 d . . . . .
 H21 H 0.781208 0.794534 0.350755 0.019 Uiso 1 1 calc R . . . .
 C22 C 0.23425(13) 0.66398(10) 0.17739(9) 0.0181(2) Uani 1 1 d . . . . .
 H22 H 0.146149 0.633296 0.122773 0.022 Uiso 1 1 calc R . . . .
 C23 C 0.34793(13) 0.66961(10) 0.15899(9) 0.0179(2) Uani 1 1 d . . . . .
 C24 C 0.33919(15) 0.63388(11) 0.05287(9) 0.0241(3) Uani 1 1 d . . . . .
 C25 C 0.43890(19) 0.72694(15) 0.04038(12) 0.0434(4) Uani 1 1 d . . . . .
 H25A H 0.415387 0.786931 0.052614 0.065 Uiso 1 1 calc GR . . . .
 H25B H 0.431881 0.704077 -0.028071 0.065 Uiso 1 1 calc GR . . . .
 H25C H 0.533004 0.749140 0.088615 0.065 Uiso 1 1 calc GR . . . .
 C26 C 0.37324(19) 0.53858(15) 0.03413(12) 0.0392(4) Uani 1 1 d . . . . .
 H26A H 0.466327 0.559393 0.083220 0.059 Uiso 1 1 calc GR . . . .
 H26B H 0.367755 0.515736 -0.033868 0.059 Uiso 1 1 calc GR . . . .
 H26C H 0.307429 0.479686 0.041062 0.059 Uiso 1 1 calc GR . . . .
 C27 C 0.19535(16) 0.59978(13) -0.02660(10) 0.0327(3) Uani 1 1 d . . . . .
 H27A H 0.128999 0.539510 -0.021600 0.049 Uiso 1 1 calc GR . . . .
 H27B H 0.193576 0.578435 -0.093546 0.049 Uiso 1 1 calc GR . . . .
 H27C H 0.171206 0.659525 -0.015643 0.049 Uiso 1 1 calc GR . . . .
 C28 C 0.47181(13) 0.71096(10) 0.24502(9) 0.0164(2) Uani 1 1 d . . . . .
 C29 C 0.20948(12) 0.76677(9) 0.40785(9) 0.0152(2) Uani 1 1 d . . . . .
 C30 C 0.14591(12) 0.79558(9) 0.46723(9) 0.0161(2) Uani 1 1 d . . . . .
 H30 H 0.048748 0.768283 0.439241 0.019 Uiso 1 1 calc R . . . .
 C31 C 0.22441(12) 0.86411(9) 0.56721(9) 0.0150(2) Uani 1 1 d . . . . .
 C32 C 0.16054(13) 0.89660(10) 0.63696(9) 0.0180(2) Uani 1 1 d . . . . .
 C33 C 0.21122(15) 0.87079(12) 0.73087(10) 0.0253(3) Uani 1 1 d . . . . .
 H33A H 0.183501 0.793997 0.710721 0.038 Uiso 1 1 calc GR . . . .
 H33B H 0.170893 0.892417 0.775564 0.038 Uiso 1 1 calc GR . . . .
 H33C H 0.311536 0.909530 0.766141 0.038 Uiso 1 1 calc GR . . . .
 C34 C 0.00335(14) 0.83723(12) 0.58607(11) 0.0282(3) Uani 1 1 d . . . . .
 H34A H -0.032041 0.854422 0.527271 0.042 Uiso 1 1 calc GR . . . .
 H34B H -0.033133 0.859049 0.633582 0.042 Uiso 1 1 calc GR . . . .
 H34C H -0.025272 0.760262 0.564807 0.042 Uiso 1 1 calc GR . . . .
 C35 C 0.20179(15) 1.01643(11) 0.66806(11) 0.0262(3) Uani 1 1 d . . . . .
 H35A H 0.302129 1.055933 0.700188 0.039 Uiso 1 1 calc GR . . . .
 H35B H 0.165025 1.038098 0.715426 0.039 Uiso 1 1 calc GR . . . .
 H35C H 0.164571 1.031877 0.608440 0.039 Uiso 1 1 calc GR . . . .
 C36 C 0.36752(12) 0.90244(9) 0.60040(9) 0.0145(2) Uani 1 1 d . . . . .
 C37 C 0.43257(12) 0.86762(9) 0.54611(9) 0.0133(2) Uani 1 1 d . . . . .
 C38 C 0.58638(12) 0.92637(9) 0.61163(8) 0.0134(2) Uani 1 1 d . . . . .
 H38 H 0.640807 0.953864 0.575265 0.016 Uiso 1 1 calc R . . . .
 C39 C 0.59369(12) 1.01656(9) 0.69688(9) 0.0153(2) Uani 1 1 d . . . . .
 H39 H 0.625333 1.086200 0.688193 0.018 Uiso 1 1 calc R . . . .
 C40 C 0.68289(12) 0.92482(9) 0.77354(9) 0.0145(2) Uani 1 1 d . . . . .
 C41 C 0.64459(11) 0.86889(9) 0.67334(8) 0.0131(2) Uani 1 1 d . . . . .
 C42 C 0.65585(11) 0.77303(9) 0.64739(8) 0.0130(2) Uani 1 1 d . . . . .
 C43 C 0.68988(12) 0.73454(9) 0.72580(9) 0.0148(2) Uani 1 1 d . . . . .
 C44 C 0.71929(12) 0.79005(10) 0.82503(9) 0.0161(2) Uani 1 1 d . . . . .
 H44 H 0.740047 0.759902 0.874024 0.019 Uiso 1 1 calc R . . . .
 C45 C 0.71841(12) 0.88908(10) 0.85264(9) 0.0155(2) Uani 1 1 d . . . . .
 C46 C 0.74269(13) 0.95124(11) 0.95889(9) 0.0182(2) Uani 1 1 d . . . . .
 C47 C 0.86081(14) 1.06430(11) 1.00231(10) 0.0252(3) Uani 1 1 d . . . . .
 H47A H 0.946348 1.059436 1.008386 0.038 Uiso 1 1 calc GR . . . .
 H47B H 0.871269 1.103722 1.068726 0.038 Uiso 1 1 calc GR . . . .
 H47C H 0.839904 1.101621 0.957417 0.038 Uiso 1 1 calc GR . . . .
 C48 C 0.77849(15) 0.89494(12) 1.03044(10) 0.0255(3) Uani 1 1 d . . . . .
 H48A H 0.703333 0.823492 1.005050 0.038 Uiso 1 1 calc GR . . . .
 H48B H 0.792031 0.936179 1.097276 0.038 Uiso 1 1 calc GR . . . .
 H48C H 0.863013 0.889123 1.034749 0.038 Uiso 1 1 calc GR . . . .
 C49 C 0.61019(14) 0.95933(12) 0.95467(10) 0.0252(3) Uani 1 1 d . . . . .
 H49A H 0.586929 0.997561 0.911283 0.038 Uiso 1 1 calc GR . . . .
 H49B H 0.624232 0.998010 1.022498 0.038 Uiso 1 1 calc GR . . . .
 H49C H 0.535051 0.887556 0.927557 0.038 Uiso 1 1 calc GR . . . .
 C50 C 0.35249(12) 0.79570(9) 0.44608(9) 0.0135(2) Uani 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
 O1 C14 1.3913(14) . ?
 O1 C21 1.4241(15) . ?
 O2 C21 1.4076(14) . ?
 O2 C28 1.3912(15) . ?
 O3 C39 1.4013(14) . ?
 O3 C40 1.3953(14) . ?
 O4 C36 1.3807(14) . ?
 O4 C39 1.4382(15) . ?
 N1 C3 1.4570(15) . ?
 N1 C4 1.3880(15) . ?
 N1 C43 1.3808(15) . ?
 N2 C10 1.3847(16) . ?
 N2 C11 1.4566(16) . ?
 N2 C29 1.3889(15) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C1 C2 1.523(2) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.5273(18) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C4 C5 1.4211(16) . ?
 C4 C20 1.3945(16) . ?
 C5 C6 1.4053(16) . ?
 C5 C42 1.4494(16) . ?
 C6 C7 1.5184(15) . ?
 C6 C14 1.3840(16) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.5201(16) . ?
 C7 C21 1.5616(16) . ?
 C8 C9 1.4070(17) . ?
 C8 C28 1.3850(16) . ?
 C9 C10 1.4191(16) . ?
 C9 C50 1.4507(16) . ?
 C10 C22 1.3953(17) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.5283(19) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.513(2) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 C15 1.4049(16) . ?
 C15 C16 1.5337(16) . ?
 C15 C20 1.3928(16) . ?
 C16 C17 1.5280(17) . ?
 C16 C18 1.5370(18) . ?
 C16 C19 1.5357(18) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20 0.9500 . ?
 C21 H21 1.0000 . ?
 C22 H22 0.9500 . ?
 C22 C23 1.3928(18) . ?
 C23 C24 1.5286(17) . ?
 C23 C28 1.4046(17) . ?
 C24 C25 1.537(2) . ?
 C24 C26 1.533(2) . ?
 C24 C27 1.528(2) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C29 C30 1.3947(17) . ?
 C29 C50 1.4207(17) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.3888(17) . ?
 C31 C32 1.5325(17) . ?
 C31 C36 1.4085(17) . ?
 C32 C33 1.5386(18) . ?
 C32 C34 1.5330(18) . ?
 C32 C35 1.5331(18) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 C37 1.3852(16) . ?
 C37 C38 1.5200(16) . ?
 C37 C50 1.4029(16) . ?
 C38 H38 1.0000 . ?
 C38 C39 1.5596(16) . ?
 C38 C41 1.5275(15) . ?
 C39 H39 1.0000 . ?
 C40 C41 1.3853(16) . ?
 C40 C45 1.4087(16) . ?
 C41 C42 1.4018(16) . ?
 C42 C43 1.4238(16) . ?
 C43 C44 1.3972(17) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.3906(17) . ?
 C45 C46 1.5322(16) . ?
 C46 C47 1.5417(19) . ?
 C46 C48 1.5321(18) . ?
 C46 C49 1.5393(18) . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 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
 C14 O1 C21 108.32(9) . . ?
 C28 O2 C21 107.24(9) . . ?
 C40 O3 C39 106.01(9) . . ?
 C36 O4 C39 107.78(9) . . ?
 C4 N1 C3 126.68(10) . . ?
 C43 N1 C3 124.80(10) . . ?
 C43 N1 C4 108.33(9) . . ?
 C10 N2 C11 124.16(10) . . ?
 C10 N2 C29 108.10(10) . . ?
 C29 N2 C11 126.33(11) . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 C1 C2 H2A 109.1 . . ?
 C1 C2 H2B 109.1 . . ?
 C1 C2 C3 112.57(12) . . ?
 H2A C2 H2B 107.8 . . ?
 C3 C2 H2A 109.1 . . ?
 C3 C2 H2B 109.1 . . ?
 N1 C3 C2 113.24(11) . . ?
 N1 C3 H3A 108.9 . . ?
 N1 C3 H3B 108.9 . . ?
 C2 C3 H3A 108.9 . . ?
 C2 C3 H3B 108.9 . . ?
 H3A C3 H3B 107.7 . . ?
 N1 C4 C5 109.32(10) . . ?
 N1 C4 C20 126.98(11) . . ?
 C20 C4 C5 123.36(11) . . ?
 C4 C5 C42 106.43(10) . . ?
 C6 C5 C4 116.23(10) . . ?
 C6 C5 C42 136.32(11) . . ?
 C5 C6 C7 132.63(10) . . ?
 C14 C6 C5 118.60(10) . . ?
 C14 C6 C7 108.40(10) . . ?
 C6 C7 H7 113.0 . . ?
 C6 C7 C8 115.08(10) . . ?
 C6 C7 C21 101.12(9) . . ?
 C8 C7 H7 113.0 . . ?
 C8 C7 C21 100.30(9) . . ?
 C21 C7 H7 113.0 . . ?
 C9 C8 C7 132.97(10) . . ?
 C28 C8 C7 108.62(10) . . ?
 C28 C8 C9 118.34(11) . . ?
 C8 C9 C10 116.28(11) . . ?
 C8 C9 C50 137.45(11) . . ?
 C10 C9 C50 106.11(10) . . ?
 N2 C10 C9 109.75(10) . . ?
 N2 C10 C22 126.67(11) . . ?
 C22 C10 C9 123.44(11) . . ?
 N2 C11 H11A 108.8 . . ?
 N2 C11 H11B 108.8 . . ?
 N2 C11 C12 113.84(11) . . ?
 H11A C11 H11B 107.7 . . ?
 C12 C11 H11A 108.8 . . ?
 C12 C11 H11B 108.8 . . ?
 C11 C12 H12A 108.9 . . ?
 C11 C12 H12B 108.9 . . ?
 H12A C12 H12B 107.7 . . ?
 C13 C12 C11 113.52(12) . . ?
 C13 C12 H12A 108.9 . . ?
 C13 C12 H12B 108.9 . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 O1 C14 C15 121.10(10) . . ?
 C6 C14 O1 112.84(10) . . ?
 C6 C14 C15 125.85(11) . . ?
 C14 C15 C16 122.44(10) . . ?
 C20 C15 C14 115.15(10) . . ?
 C20 C15 C16 122.01(10) . . ?
 C15 C16 C18 112.14(10) . . ?
 C15 C16 C19 107.96(10) . . ?
 C17 C16 C15 111.21(10) . . ?
 C17 C16 C18 107.79(11) . . ?
 C17 C16 C19 108.56(11) . . ?
 C19 C16 C18 109.11(11) . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C16 C18 H18A 109.5 . . ?
 C16 C18 H18B 109.5 . . ?
 C16 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C16 C19 H19A 109.5 . . ?
 C16 C19 H19B 109.5 . . ?
 C16 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C4 C20 H20 119.8 . . ?
 C15 C20 C4 120.39(11) . . ?
 C15 C20 H20 119.8 . . ?
 O1 C21 C7 107.66(9) . . ?
 O1 C21 H21 110.8 . . ?
 O2 C21 O1 107.89(10) . . ?
 O2 C21 C7 108.80(10) . . ?
 O2 C21 H21 110.8 . . ?
 C7 C21 H21 110.8 . . ?
 C10 C22 H22 119.8 . . ?
 C23 C22 C10 120.33(11) . . ?
 C23 C22 H22 119.8 . . ?
 C22 C23 C24 122.58(11) . . ?
 C22 C23 C28 115.24(11) . . ?
 C28 C23 C24 122.19(12) . . ?
 C23 C24 C25 109.72(12) . . ?
 C23 C24 C26 109.47(11) . . ?
 C26 C24 C25 110.76(14) . . ?
 C27 C24 C23 111.52(12) . . ?
 C27 C24 C25 107.21(12) . . ?
 C27 C24 C26 108.14(12) . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C24 C26 H26A 109.5 . . ?
 C24 C26 H26B 109.5 . . ?
 C24 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C24 C27 H27A 109.5 . . ?
 C24 C27 H27B 109.5 . . ?
 C24 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 O2 C28 C23 121.47(11) . . ?
 C8 C28 O2 112.57(10) . . ?
 C8 C28 C23 125.95(11) . . ?
 N2 C29 C30 127.05(11) . . ?
 N2 C29 C50 109.50(10) . . ?
 C30 C29 C50 123.44(11) . . ?
 C29 C30 H30 119.9 . . ?
 C31 C30 C29 120.11(11) . . ?
 C31 C30 H30 119.9 . . ?
 C30 C31 C32 122.59(11) . . ?
 C30 C31 C36 115.40(11) . . ?
 C36 C31 C32 122.01(11) . . ?
 C31 C32 C33 109.78(10) . . ?
 C31 C32 C35 109.32(10) . . ?
 C34 C32 C31 112.11(10) . . ?
 C34 C32 C33 107.69(11) . . ?
 C34 C32 C35 108.13(11) . . ?
 C35 C32 C33 109.75(11) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C32 C35 H35A 109.5 . . ?
 C32 C35 H35B 109.5 . . ?
 C32 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 O4 C36 C31 121.45(10) . . ?
 O4 C36 C37 113.07(10) . . ?
 C37 C36 C31 125.47(11) . . ?
 C36 C37 C38 108.05(10) . . ?
 C36 C37 C50 118.53(11) . . ?
 C50 C37 C38 133.26(11) . . ?
 C37 C38 H38 113.3 . . ?
 C37 C38 C39 100.84(9) . . ?
 C37 C38 C41 114.92(9) . . ?
 C39 C38 H38 113.3 . . ?
 C41 C38 H38 113.3 . . ?
 C41 C38 C39 99.67(9) . . ?
 O3 C39 O4 107.10(9) . . ?
 O3 C39 C38 108.83(9) . . ?
 O3 C39 H39 111.4 . . ?
 O4 C39 C38 106.63(9) . . ?
 O4 C39 H39 111.4 . . ?
 C38 C39 H39 111.4 . . ?
 O3 C40 C45 121.66(10) . . ?
 C41 C40 O3 112.30(10) . . ?
 C41 C40 C45 126.03(11) . . ?
 C40 C41 C38 108.16(10) . . ?
 C40 C41 C42 118.49(10) . . ?
 C42 C41 C38 133.18(10) . . ?
 C41 C42 C5 137.86(11) . . ?
 C41 C42 C43 116.11(10) . . ?
 C43 C42 C5 105.99(10) . . ?
 N1 C43 C42 109.60(10) . . ?
 N1 C43 C44 126.94(11) . . ?
 C44 C43 C42 123.46(11) . . ?
 C43 C44 H44 119.7 . . ?
 C45 C44 C43 120.52(11) . . ?
 C45 C44 H44 119.7 . . ?
 C40 C45 C46 121.95(11) . . ?
 C44 C45 C40 114.92(11) . . ?
 C44 C45 C46 122.96(11) . . ?
 C45 C46 C47 110.94(10) . . ?
 C45 C46 C49 108.85(10) . . ?
 C48 C46 C45 111.62(11) . . ?
 C48 C46 C47 108.23(11) . . ?
 C48 C46 C49 107.85(11) . . ?
 C49 C46 C47 109.28(11) . . ?
 C46 C47 H47A 109.5 . . ?
 C46 C47 H47B 109.5 . . ?
 C46 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C46 C48 H48A 109.5 . . ?
 C46 C48 H48B 109.5 . . ?
 C46 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C46 C49 H49A 109.5 . . ?
 C46 C49 H49B 109.5 . . ?
 C46 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C29 C50 C9 106.30(10) . . ?
 C37 C50 C9 136.82(11) . . ?
 C37 C50 C29 116.24(11) . . ?

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 C14 C15 C16 -1.20(18) . . . . ?
 O1 C14 C15 C20 171.66(11) . . . . ?
 O3 C40 C41 C38 -10.71(13) . . . . ?
 O3 C40 C41 C42 173.45(10) . . . . ?
 O3 C40 C45 C44 -178.45(10) . . . . ?
 O3 C40 C45 C46 6.21(17) . . . . ?
 O4 C36 C37 C38 3.72(13) . . . . ?
 O4 C36 C37 C50 -172.27(10) . . . . ?
 N1 C4 C5 C6 170.97(10) . . . . ?
 N1 C4 C5 C42 0.62(13) . . . . ?
 N1 C4 C20 C15 -166.34(11) . . . . ?
 N1 C43 C44 C45 178.50(11) . . . . ?
 N2 C10 C22 C23 175.26(11) . . . . ?
 N2 C11 C12 C13 -64.84(16) . . . . ?
 N2 C29 C30 C31 -172.03(11) . . . . ?
 N2 C29 C50 C9 -1.83(13) . . . . ?
 N2 C29 C50 C37 170.54(10) . . . . ?
 C1 C2 C3 N1 -63.77(16) . . . . ?
 C3 N1 C4 C5 -179.03(11) . . . . ?
 C3 N1 C4 C20 -5.5(2) . . . . ?
 C3 N1 C43 C42 -178.97(11) . . . . ?
 C3 N1 C43 C44 1.53(19) . . . . ?
 C4 N1 C3 C2 97.73(14) . . . . ?
 C4 N1 C43 C42 5.87(13) . . . . ?
 C4 N1 C43 C44 -173.62(12) . . . . ?
 C4 C5 C6 C7 -175.15(11) . . . . ?
 C4 C5 C6 C14 -3.11(16) . . . . ?
 C4 C5 C42 C41 -179.88(13) . . . . ?
 C4 C5 C42 C43 2.84(12) . . . . ?
 C5 C4 C20 C15 6.31(18) . . . . ?
 C5 C6 C7 C8 -91.05(15) . . . . ?
 C5 C6 C7 C21 161.91(12) . . . . ?
 C5 C6 C14 O1 -168.66(10) . . . . ?
 C5 C6 C14 C15 6.12(18) . . . . ?
 C5 C42 C43 N1 -5.38(13) . . . . ?
 C5 C42 C43 C44 174.13(11) . . . . ?
 C6 C5 C42 C41 12.7(2) . . . . ?
 C6 C5 C42 C43 -164.58(13) . . . . ?
 C6 C7 C8 C9 67.08(16) . . . . ?
 C6 C7 C8 C28 -109.81(11) . . . . ?
 C6 C7 C21 O1 12.83(12) . . . . ?
 C6 C7 C21 O2 129.51(10) . . . . ?
 C6 C14 C15 C16 -175.57(11) . . . . ?
 C6 C14 C15 C20 -2.72(18) . . . . ?
 C7 C6 C14 O1 5.18(14) . . . . ?
 C7 C6 C14 C15 179.96(11) . . . . ?
 C7 C8 C9 C10 -169.47(12) . . . . ?
 C7 C8 C9 C50 15.8(2) . . . . ?
 C7 C8 C28 O2 -7.61(14) . . . . ?
 C7 C8 C28 C23 173.33(11) . . . . ?
 C8 C7 C21 O1 -105.51(10) . . . . ?
 C8 C7 C21 O2 11.17(12) . . . . ?
 C8 C9 C10 N2 178.58(10) . . . . ?
 C8 C9 C10 C22 -5.49(17) . . . . ?
 C8 C9 C50 C29 179.26(13) . . . . ?
 C8 C9 C50 C37 9.3(2) . . . . ?
 C9 C8 C28 O2 174.98(10) . . . . ?
 C9 C8 C28 C23 -4.08(18) . . . . ?
 C9 C10 C22 C23 0.05(18) . . . . ?
 C10 N2 C11 C12 -72.10(16) . . . . ?
 C10 N2 C29 C30 177.14(11) . . . . ?
 C10 N2 C29 C50 -1.31(13) . . . . ?
 C10 C9 C50 C29 4.16(12) . . . . ?
 C10 C9 C50 C37 -165.83(13) . . . . ?
 C10 C22 C23 C24 -176.37(12) . . . . ?
 C10 C22 C23 C28 3.38(17) . . . . ?
 C11 N2 C10 C9 171.23(11) . . . . ?
 C11 N2 C10 C22 -4.53(19) . . . . ?
 C11 N2 C29 C30 10.3(2) . . . . ?
 C11 N2 C29 C50 -168.13(11) . . . . ?
 C14 O1 C21 O2 -127.86(10) . . . . ?
 C14 O1 C21 C7 -10.60(13) . . . . ?
 C14 C6 C7 C8 96.31(12) . . . . ?
 C14 C6 C7 C21 -10.73(12) . . . . ?
 C14 C15 C16 C17 -172.90(12) . . . . ?
 C14 C15 C16 C18 -52.12(15) . . . . ?
 C14 C15 C16 C19 68.10(15) . . . . ?
 C14 C15 C20 C4 -3.44(17) . . . . ?
 C16 C15 C20 C4 169.45(11) . . . . ?
 C20 C4 C5 C6 -2.82(17) . . . . ?
 C20 C4 C5 C42 -173.17(11) . . . . ?
 C20 C15 C16 C17 14.73(17) . . . . ?
 C20 C15 C16 C18 135.51(12) . . . . ?
 C20 C15 C16 C19 -104.26(13) . . . . ?
 C21 O1 C14 C6 3.63(14) . . . . ?
 C21 O1 C14 C15 -171.43(11) . . . . ?
 C21 O2 C28 C8 15.13(13) . . . . ?
 C21 O2 C28 C23 -165.76(11) . . . . ?
 C21 C7 C8 C9 174.62(12) . . . . ?
 C21 C7 C8 C28 -2.27(12) . . . . ?
 C22 C23 C24 C25 122.46(15) . . . . ?
 C22 C23 C24 C26 -115.81(15) . . . . ?
 C22 C23 C24 C27 3.83(18) . . . . ?
 C22 C23 C28 O2 179.61(11) . . . . ?
 C22 C23 C28 C8 -1.41(18) . . . . ?
 C24 C23 C28 O2 -0.65(18) . . . . ?
 C24 C23 C28 C8 178.34(12) . . . . ?
 C28 O2 C21 O1 100.43(10) . . . . ?
 C28 O2 C21 C7 -16.09(12) . . . . ?
 C28 C8 C9 C10 7.18(16) . . . . ?
 C28 C8 C9 C50 -167.57(13) . . . . ?
 C28 C23 C24 C25 -57.27(17) . . . . ?
 C28 C23 C24 C26 64.47(17) . . . . ?
 C28 C23 C24 C27 -175.90(12) . . . . ?
 C29 N2 C10 C9 4.05(13) . . . . ?
 C29 N2 C10 C22 -171.71(12) . . . . ?
 C29 N2 C11 C12 92.72(15) . . . . ?
 C29 C30 C31 C32 -178.48(11) . . . . ?
 C29 C30 C31 C36 1.80(17) . . . . ?
 C30 C29 C50 C9 179.65(11) . . . . ?
 C30 C29 C50 C37 -7.97(17) . . . . ?
 C30 C31 C32 C33 124.80(13) . . . . ?
 C30 C31 C32 C34 5.14(17) . . . . ?
 C30 C31 C32 C35 -114.76(13) . . . . ?
 C30 C31 C36 O4 170.39(11) . . . . ?
 C30 C31 C36 C37 -8.32(18) . . . . ?
 C31 C36 C37 C38 -177.48(11) . . . . ?
 C31 C36 C37 C50 6.54(18) . . . . ?
 C32 C31 C36 O4 -9.32(17) . . . . ?
 C32 C31 C36 C37 171.97(11) . . . . ?
 C36 O4 C39 O3 -133.97(9) . . . . ?
 C36 O4 C39 C38 -17.59(12) . . . . ?
 C36 C31 C32 C33 -55.50(15) . . . . ?
 C36 C31 C32 C34 -175.16(11) . . . . ?
 C36 C31 C32 C35 64.94(15) . . . . ?
 C36 C37 C38 C39 -13.55(12) . . . . ?
 C36 C37 C38 C41 92.57(12) . . . . ?
 C36 C37 C50 C9 170.98(12) . . . . ?
 C36 C37 C50 C29 1.71(16) . . . . ?
 C37 C38 C39 O3 133.88(9) . . . . ?
 C37 C38 C39 O4 18.66(11) . . . . ?
 C37 C38 C41 C40 -110.09(11) . . . . ?
 C37 C38 C41 C42 64.90(17) . . . . ?
 C38 C37 C50 C9 -3.8(2) . . . . ?
 C38 C37 C50 C29 -173.04(11) . . . . ?
 C38 C41 C42 C5 16.0(2) . . . . ?
 C38 C41 C42 C43 -166.90(12) . . . . ?
 C39 O3 C40 C41 21.36(13) . . . . ?
 C39 O3 C40 C45 -157.54(11) . . . . ?
 C39 O4 C36 C31 -169.77(10) . . . . ?
 C39 O4 C36 C37 9.09(13) . . . . ?
 C39 C38 C41 C40 -3.26(12) . . . . ?
 C39 C38 C41 C42 171.73(12) . . . . ?
 C40 O3 C39 O4 92.06(10) . . . . ?
 C40 O3 C39 C38 -22.85(12) . . . . ?
 C40 C41 C42 C5 -169.40(13) . . . . ?
 C40 C41 C42 C43 7.68(16) . . . . ?
 C40 C45 C46 C47 -59.76(15) . . . . ?
 C40 C45 C46 C48 179.44(11) . . . . ?
 C40 C45 C46 C49 60.52(15) . . . . ?
 C41 C38 C39 O3 15.99(11) . . . . ?
 C41 C38 C39 O4 -99.23(10) . . . . ?
 C41 C40 C45 C44 2.81(18) . . . . ?
 C41 C40 C45 C46 -172.53(11) . . . . ?
 C41 C42 C43 N1 176.66(10) . . . . ?
 C41 C42 C43 C44 -3.83(17) . . . . ?
 C42 C5 C6 C7 -8.6(2) . . . . ?
 C42 C5 C6 C14 163.43(13) . . . . ?
 C42 C43 C44 C45 -0.92(18) . . . . ?
 C43 N1 C3 C2 -76.54(15) . . . . ?
 C43 N1 C4 C5 -3.99(13) . . . . ?
 C43 N1 C4 C20 169.52(12) . . . . ?
 C43 C44 C45 C40 1.56(17) . . . . ?
 C43 C44 C45 C46 176.85(11) . . . . ?
 C44 C45 C46 C47 125.27(13) . . . . ?
 C44 C45 C46 C48 4.47(17) . . . . ?
 C44 C45 C46 C49 -114.45(13) . . . . ?
 C45 C40 C41 C38 168.13(11) . . . . ?
 C45 C40 C41 C42 -7.71(18) . . . . ?
 C50 C9 C10 N2 -5.11(13) . . . . ?
 C50 C9 C10 C22 170.82(11) . . . . ?
 C50 C29 C30 C31 6.21(18) . . . . ?
 C50 C37 C38 C39 161.61(12) . . . . ?
 C50 C37 C38 C41 -92.28(15) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
