data_QRA_closed

# start Validation Reply Form
_vrf_THETM01_QRA_closed
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data at the high angles was and had to cut at theta=45 deg. 
;
_vrf_PLAT084_QRA_closed
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Due to the poor diffraction quality of the crystal
;
_vrf_PLAT340_QRA_closed
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0115 Ang.  
RESPONSE: Due to the poor diffraction quality of the crystal
;
_vrf_PLAT410_QRA_closed
;
PROBLEM: Short Intra H...H Contact  H24      ..H43B             1.89 Ang.  
RESPONSE: Due to the disorder of one of the methyl groups
;
_vrf_PLAT920_QRA_closed
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       0.60 Degree
RESPONSE: The data at the high angles was and had to cut at theta=45 deg.
causing this theta(max) discrepancy 
;
# end Validation Reply Form

_audit_creation_date               2018-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C41 H43 N5 O4'
_chemical_formula_sum              'C41 H43 N5 O4'
_chemical_formula_weight           669.80
_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                     11.256(3)
_cell_length_b                     11.921(3)
_cell_length_c                     15.208(4)
_cell_angle_alpha                  69.231(13)
_cell_angle_beta                   71.022(11)
_cell_angle_gamma                  73.095(11)
_cell_volume                       1768.4(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9248
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        28.81
_cell_measurement_theta_min        2.24
_shelx_estimated_absorpt_T_max     0.990
_shelx_estimated_absorpt_T_min     0.984
_exptl_absorpt_coefficient_mu      0.082
_exptl_absorpt_correction_T_max    0.990
_exptl_absorpt_correction_T_min    0.988
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS 2014/5'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              clear
_exptl_crystal_density_diffrn      1.258
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cubic
_exptl_crystal_F_000               712
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1078
_diffrn_reflns_av_unetI/netI       0.0725
_diffrn_reflns_Laue_measured_fraction_full  0.967
_diffrn_reflns_Laue_measured_fraction_max  0.967
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              28170
_diffrn_reflns_point_group_measured_fraction_full  0.967
_diffrn_reflns_point_group_measured_fraction_max  0.967
_diffrn_reflns_theta_full          23.099
_diffrn_reflns_theta_max           23.099
_diffrn_reflns_theta_min           1.478
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.967
_diffrn_measured_fraction_theta_max  0.967
_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                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3225
_reflns_number_total               4987
_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         ?
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'Bruker SAINT'
_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      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           0.617
_refine_diff_density_min           -0.538
_refine_diff_density_rms           0.145
_refine_ls_extinction_coef         0.083(12)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref     1.148
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       443
_refine_ls_number_reflns           4464
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.1571
_refine_ls_R_factor_gt             0.1276
_refine_ls_restrained_S_all        1.150
_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)+(0.1845P)²+4.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3169
_refine_ls_wR_factor_ref           0.3579
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N44-C2
 1.45 with sigma of 0.02
 N44-C45
 1.45 with sigma of 0.02
 C43-C1
 1.54 with sigma of 0.02
 C43-C65
 1.54 with sigma of 0.02
 C2-C1AA
 1.54 with sigma of 0.02
 C45-C48
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(N5)
Uanis(C1) = Uanis(C65)
Uanis(C34) = Uanis(C47)
4. Others
 Fixed Sof: H43A(0.6) H43B(0.6) H43C(0.4) H43D(0.4) C65(0.6) H65A(0.6)
 H65B(0.6) H65C(0.6) C1(0.4) H1A(0.4) H1B(0.4) H1C(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C39(H39A,H39B), C43(H43A,
 H43B), C43(H43C,H43D), C45(H45A,H45B), C2(H2A,H2B)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C65(H65A,H65B,H65C), C1(H1A,H1B,
 H1C), C1AA(H1AA,H1AB,H1AC)
5.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C11(H11), C14(H14), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C42(H42),
  C47(H47)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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 0.8537(5) 0.1027(4) 0.0207(3) 0.0680(15) Uani 1 1 d . . . . .
 O2 O 0.9380(4) 0.1428(4) -0.4612(3) 0.0513(12) Uani 1 1 d . . . . .
 O3 O 0.9611(5) 0.5048(4) -0.3713(3) 0.0621(14) Uani 1 1 d . . . . .
 O0AA O 1.2116(4) 0.2157(5) -0.4391(4) 0.0721(16) Uani 1 1 d . . . . .
 N5 N 1.0352(5) 0.1597(5) -0.3247(4) 0.0476(11) Uani 1 1 d . . . . .
 H5 H 0.963420 0.139443 -0.314234 0.057 Uiso 1 1 calc R . . . .
 C6 C 0.7752(6) 0.2051(5) -0.1248(4) 0.0419(15) Uani 1 1 d . . . . .
 N7 N 0.9162(5) 0.3547(4) -0.2260(3) 0.0414(13) Uani 1 1 d . . . . .
 N8 N 0.9016(7) 0.3097(6) 0.2151(4) 0.076(2) Uani 1 1 d . . . . .
 C9 C 0.8359(5) 0.3215(5) -0.0466(4) 0.0363(14) Uani 1 1 d . . . . .
 C10 C 0.8292(6) 0.2293(6) -0.4528(4) 0.0435(16) Uani 1 1 d . . . . .
 C11 C 0.8424(6) 0.4245(5) -0.0301(4) 0.0401(15) Uani 1 1 d . . . . .
 H11 H 0.831378 0.498659 -0.077955 0.048 Uiso 1 1 calc R . . . .
 C12 C 0.8812(6) 0.3128(6) 0.1286(4) 0.0498(17) Uani 1 1 d . . . . .
 C13 C 0.8020(7) 0.1014(6) -0.0501(4) 0.0552(18) Uani 1 1 d . . . . .
 C14 C 0.8646(6) 0.4239(6) 0.0539(4) 0.0474(16) Uani 1 1 d . . . . .
 H14 H 0.868659 0.496539 0.061596 0.057 Uiso 1 1 calc R . . . .
 C15 C 0.8552(6) 0.2129(5) 0.0262(4) 0.0462(16) Uani 1 1 d . . . . .
 N16 N 0.7232(5) 0.0708(6) -0.4324(5) 0.0691(18) Uani 1 1 d . . . . .
 C17 C 0.7153(6) 0.1880(7) -0.4356(4) 0.0513(18) Uani 1 1 d . . . . .
 C18 C 1.1083(6) 0.1875(6) -0.4166(5) 0.0476(11) Uani 1 1 d . . . . .
 C19 C 1.0592(6) 0.1792(7) -0.4942(5) 0.0523(17) Uani 1 1 d . . . . .
 H19A H 1.052068 0.258434 -0.542493 0.063 Uiso 1 1 calc R . . . .
 H19B H 1.121883 0.121152 -0.525930 0.063 Uiso 1 1 calc R . . . .
 C20 C 0.8059(6) 0.3252(5) -0.1379(4) 0.0399(15) Uani 1 1 d . . . . .
 C21 C 1.0725(6) 0.1623(6) -0.2428(4) 0.0498(17) Uani 1 1 d . . . . .
 H21A H 1.163311 0.127865 -0.250055 0.060 Uiso 1 1 calc R . . . .
 H21B H 1.026579 0.110831 -0.183807 0.060 Uiso 1 1 calc R . . . .
 C22 C 0.7038(6) 0.4322(5) -0.1677(4) 0.0410(15) Uani 1 1 d . . . . .
 C23 C 1.0467(6) 0.2879(6) -0.2321(5) 0.0502(17) Uani 1 1 d . . . . .
 H23A H 1.070076 0.280846 -0.174093 0.060 Uiso 1 1 calc R . . . .
 H23B H 1.102255 0.335440 -0.287061 0.060 Uiso 1 1 calc R . . . .
 C24 C 0.8797(7) 0.2088(6) 0.1117(4) 0.0556(18) Uani 1 1 d . . . . .
 H24 H 0.895060 0.133794 0.157780 0.067 Uiso 1 1 calc R . . . .
 C25 C 0.8246(7) 0.3466(6) -0.4598(4) 0.0539(18) Uani 1 1 d . . . . .
 H25 H 0.899518 0.374082 -0.472760 0.065 Uiso 1 1 calc R . . . .
 C26 C 0.8870(6) 0.4603(6) -0.2955(4) 0.0456(16) Uani 1 1 d . . . . .
 C27 C 0.5773(7) 0.4591(7) -0.1168(5) 0.0556(18) Uani 1 1 d . . . . .
 H27 H 0.545681 0.408415 -0.055740 0.067 Uiso 1 1 calc R . . . .
 C28 C 0.7061(10) 0.4255(7) -0.4473(5) 0.074(2) Uani 1 1 d . . . . .
 H28 H 0.702726 0.506531 -0.452732 0.088 Uiso 1 1 calc R . . . .
 C29 C 0.7840(8) -0.0114(6) -0.0401(5) 0.067(2) Uani 1 1 d . . . . .
 H29 H 0.807858 -0.078428 0.009860 0.080 Uiso 1 1 calc R . . . .
 C30 C 0.7226(7) 0.1903(6) -0.1903(4) 0.0536(18) Uani 1 1 d . . . . .
 H30 H 0.701777 0.257594 -0.241114 0.064 Uiso 1 1 calc R . . . .
 C31 C 0.7011(8) 0.0801(7) -0.1816(5) 0.071(2) Uani 1 1 d . . . . .
 H31 H 0.666642 0.073547 -0.227071 0.085 Uiso 1 1 calc R . . . .
 C32 C 0.5952(8) 0.3876(9) -0.4275(5) 0.079(3) Uani 1 1 d . . . . .
 H32 H 0.517266 0.441706 -0.416815 0.095 Uiso 1 1 calc R . . . .
 C33 C 0.7301(9) -0.0257(7) -0.1047(5) 0.076(2) Uani 1 1 d . . . . .
 C34 C 0.4852(8) 0.2265(12) -0.4081(9) 0.111(3) Uani 1 1 d . . . . .
 H34 H 0.405355 0.278433 -0.399932 0.133 Uiso 1 1 calc R . . . .
 C35 C 0.7501(6) 0.5091(5) -0.2585(4) 0.0419(16) Uani 1 1 d . . . . .
 C36 C 0.5484(8) 0.6392(7) -0.2521(6) 0.068(2) Uani 1 1 d . . . . .
 H36 H 0.494123 0.708783 -0.279958 0.082 Uiso 1 1 calc R . . . .
 C37 C 0.6733(8) 0.6130(6) -0.3018(5) 0.0589(19) Uani 1 1 d . . . . .
 H37 H 0.705148 0.663686 -0.362724 0.071 Uiso 1 1 calc R . . . .
 C38 C 0.5003(7) 0.5633(8) -0.1598(6) 0.068(2) Uani 1 1 d . . . . .
 H38 H 0.415146 0.583866 -0.127290 0.082 Uiso 1 1 calc R . . . .
 C39 C 0.8853(8) 0.4189(8) 0.2397(5) 0.074(2) Uani 1 1 d . . . . .
 H39A H 0.916853 0.481075 0.181544 0.089 Uiso 1 1 calc R . . . .
 H39B H 0.936268 0.402778 0.284980 0.089 Uiso 1 1 calc R . . . .
 C40 C 0.5971(7) 0.2695(8) -0.4229(5) 0.068(2) Uani 1 1 d . . . . .
 C41 C 0.7474(10) 0.4673(9) 0.2843(6) 0.093(3) Uani 1 1 d . . . . .
 H41A H 0.741732 0.540666 0.299441 0.139 Uiso 1 1 calc R . . . .
 H41B H 0.696682 0.485245 0.239239 0.139 Uiso 1 1 calc R . . . .
 H41C H 0.716099 0.406938 0.342687 0.139 Uiso 1 1 calc R . . . .
 C42 C 0.6149(9) 0.0369(10) -0.4184(8) 0.103(3) Uani 1 1 d . . . . .
 H42 H 0.619805 -0.043056 -0.416686 0.123 Uiso 1 1 calc R . . . .
 C43 C 0.9094(11) 0.1942(10) 0.2940(6) 0.100(3) Uani 1 1 d D . . . .
 H43A H 0.866795 0.209038 0.356607 0.119 Uiso 0.6 1 calc R . P A 1
 H43B H 0.869430 0.137510 0.286195 0.119 Uiso 0.6 1 calc R . P A 1
 H43C H 0.930573 0.207951 0.345795 0.119 Uiso 0.4 1 calc R . P B 2
 H43D H 0.979442 0.134181 0.269615 0.119 Uiso 0.4 1 calc R . P B 2
 N44 N 0.7118(9) -0.1386(6) -0.0949(6) 0.104(3) Uani 1 1 d D . . . .
 C45 C 0.6503(13) -0.1524(9) -0.1612(9) 0.124(4) Uani 1 1 d D . . C 1
 H45A H 0.674456 -0.237210 -0.161759 0.149 Uiso 1 1 calc R . . C 1
 H45B H 0.683533 -0.103006 -0.226276 0.149 Uiso 1 1 calc R . . C 1
 C47 C 0.4948(8) 0.1120(11) -0.4061(8) 0.111(3) Uani 1 1 d . . . . .
 H47 H 0.422052 0.082843 -0.396503 0.133 Uiso 1 1 calc R . . . .
 C48 C 0.5045(14) -0.1161(13) -0.1357(13) 0.164(6) Uani 1 1 d D . . C 1
 H48A H 0.472239 -0.127857 -0.182331 0.246 Uiso 1 1 calc R . . C 1
 H48B H 0.470225 -0.166021 -0.072110 0.246 Uiso 1 1 calc R . . C 1
 H48C H 0.479318 -0.031586 -0.136738 0.246 Uiso 1 1 calc R . . C 1
 C65 C 1.0462(16) 0.1449(15) 0.2866(12) 0.113(5) Uani 0.6 1 d D . P D 1
 H65A H 1.057485 0.068940 0.336565 0.170 Uiso 0.6 1 calc R . P D 1
 H65B H 1.086841 0.131161 0.224155 0.170 Uiso 0.6 1 calc R . P D 1
 H65C H 1.084221 0.202268 0.294154 0.170 Uiso 0.6 1 calc R . P D 1
 C1 C 0.788(2) 0.139(2) 0.3372(16) 0.113(5) Uani 0.4 1 d D . P D 2
 H1A H 0.803019 0.064857 0.387744 0.170 Uiso 0.4 1 calc R . P D 2
 H1B H 0.718454 0.196664 0.363718 0.170 Uiso 0.4 1 calc R . P D 2
 H1C H 0.767451 0.122701 0.287338 0.170 Uiso 0.4 1 calc R . P D 2
 C1AA C 0.6334(13) -0.2370(12) 0.0826(10) 0.149(5) Uani 1 1 d D . . E 1
 H1AA H 0.653705 -0.308437 0.134160 0.223 Uiso 1 1 calc R . . E 1
 H1AB H 0.632005 -0.165168 0.098003 0.223 Uiso 1 1 calc R . . E 1
 H1AC H 0.550822 -0.233232 0.074950 0.223 Uiso 1 1 calc R . . E 1
 C2 C 0.7338(12) -0.2438(8) -0.0110(8) 0.113(4) Uani 1 1 d D . . E 1
 H2A H 0.817079 -0.249868 -0.001875 0.136 Uiso 1 1 calc R . . E 1
 H2B H 0.735980 -0.317861 -0.024905 0.136 Uiso 1 1 calc R . . E 1


_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 C13 1.386(7) . ?
 O1 C15 1.352(7) . ?
 O2 C10 1.355(7) . ?
 O2 C19 1.430(7) . ?
 O3 C26 1.226(7) . ?
 O0AA C18 1.212(7) . ?
 N5 C18 1.350(8) . ?
 N5 C21 1.450(7) . ?
 C6 C13 1.386(9) . ?
 C6 C20 1.500(8) . ?
 C6 C30 1.393(8) . ?
 N7 C20 1.517(7) . ?
 N7 C23 1.443(8) . ?
 N7 C26 1.361(8) . ?
 N8 C12 1.393(8) . ?
 N8 C39 1.424(10) . ?
 N8 C43 1.474(11) . ?
 C9 C11 1.363(8) . ?
 C9 C15 1.387(8) . ?
 C9 C20 1.515(7) . ?
 C10 C17 1.418(9) . ?
 C10 C25 1.351(9) . ?
 C11 C14 1.377(8) . ?
 C12 C14 1.416(9) . ?
 C12 C24 1.359(9) . ?
 C13 C29 1.365(9) . ?
 C15 C24 1.396(8) . ?
 N16 C17 1.358(9) . ?
 N16 C42 1.324(10) . ?
 C17 C40 1.402(10) . ?
 C18 C19 1.499(9) . ?
 C20 C22 1.493(9) . ?
 C21 C23 1.496(9) . ?
 C22 C27 1.388(9) . ?
 C22 C35 1.390(8) . ?
 C25 C28 1.390(10) . ?
 C26 C35 1.475(9) . ?
 C27 C38 1.374(10) . ?
 C28 C32 1.356(12) . ?
 C29 C33 1.390(10) . ?
 C30 C31 1.358(9) . ?
 C31 C33 1.424(11) . ?
 C32 C40 1.379(12) . ?
 C33 N44 1.369(9) . ?
 C34 C40 1.416(12) . ?
 C34 C47 1.327(14) . ?
 C35 C37 1.372(9) . ?
 C36 C37 1.366(10) . ?
 C36 C38 1.405(11) . ?
 C39 C41 1.508(12) . ?
 C42 C47 1.384(13) . ?
 C43 C65 1.462(15) . ?
 C43 C1 1.531(18) . ?
 N44 C45 1.469(11) . ?
 N44 C2 1.468(10) . ?
 C45 C48 1.524(13) . ?
 C1AA C2 1.513(13) . ?

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
 C15 O1 C13 117.6(5) . . ?
 C10 O2 C19 119.1(5) . . ?
 C18 N5 C21 122.9(5) . . ?
 C13 C6 C20 122.6(5) . . ?
 C13 C6 C30 116.0(5) . . ?
 C30 C6 C20 121.4(5) . . ?
 C23 N7 C20 123.9(5) . . ?
 C26 N7 C20 114.6(5) . . ?
 C26 N7 C23 121.0(5) . . ?
 C12 N8 C39 121.6(6) . . ?
 C12 N8 C43 120.0(6) . . ?
 C39 N8 C43 116.7(6) . . ?
 C11 C9 C15 116.2(5) . . ?
 C11 C9 C20 122.1(5) . . ?
 C15 C9 C20 121.6(5) . . ?
 O2 C10 C17 114.7(6) . . ?
 C25 C10 O2 124.7(6) . . ?
 C25 C10 C17 120.6(6) . . ?
 C9 C11 C14 123.1(5) . . ?
 N8 C12 C14 121.4(6) . . ?
 C24 C12 N8 121.2(6) . . ?
 C24 C12 C14 117.3(5) . . ?
 O1 C13 C6 122.3(5) . . ?
 C29 C13 O1 113.6(6) . . ?
 C29 C13 C6 124.1(6) . . ?
 C11 C14 C12 120.2(6) . . ?
 O1 C15 C9 123.6(5) . . ?
 O1 C15 C24 114.2(5) . . ?
 C9 C15 C24 122.2(5) . . ?
 C42 N16 C17 117.4(7) . . ?
 N16 C17 C10 119.4(6) . . ?
 N16 C17 C40 121.5(7) . . ?
 C40 C17 C10 119.2(7) . . ?
 O0AA C18 N5 123.9(6) . . ?
 O0AA C18 C19 118.7(6) . . ?
 N5 C18 C19 117.4(5) . . ?
 O2 C19 C18 115.2(5) . . ?
 C6 C20 N7 111.0(4) . . ?
 C6 C20 C9 109.4(4) . . ?
 C9 C20 N7 111.2(4) . . ?
 C22 C20 C6 112.9(5) . . ?
 C22 C20 N7 99.5(4) . . ?
 C22 C20 C9 112.6(5) . . ?
 N5 C21 C23 113.8(5) . . ?
 C27 C22 C20 128.1(5) . . ?
 C27 C22 C35 120.7(6) . . ?
 C35 C22 C20 111.2(5) . . ?
 N7 C23 C21 115.7(5) . . ?
 C12 C24 C15 120.9(6) . . ?
 C10 C25 C28 119.0(7) . . ?
 O3 C26 N7 126.4(6) . . ?
 O3 C26 C35 128.3(6) . . ?
 N7 C26 C35 105.3(5) . . ?
 C38 C27 C22 117.5(7) . . ?
 C32 C28 C25 121.8(8) . . ?
 C13 C29 C33 119.8(6) . . ?
 C31 C30 C6 121.6(6) . . ?
 C30 C31 C33 121.6(6) . . ?
 C28 C32 C40 120.6(7) . . ?
 C29 C33 C31 116.8(6) . . ?
 N44 C33 C29 120.1(7) . . ?
 N44 C33 C31 123.1(7) . . ?
 C47 C34 C40 119.8(9) . . ?
 C22 C35 C26 109.5(5) . . ?
 C37 C35 C22 121.9(6) . . ?
 C37 C35 C26 128.7(6) . . ?
 C37 C36 C38 121.3(7) . . ?
 C36 C37 C35 117.6(7) . . ?
 C27 C38 C36 121.0(7) . . ?
 N8 C39 C41 112.8(7) . . ?
 C17 C40 C34 117.9(9) . . ?
 C32 C40 C17 118.8(7) . . ?
 C32 C40 C34 123.2(8) . . ?
 N16 C42 C47 124.6(10) . . ?
 N8 C43 C1 115.9(12) . . ?
 C65 C43 N8 105.6(10) . . ?
 C33 N44 C45 119.9(8) . . ?
 C33 N44 C2 121.7(7) . . ?
 C2 N44 C45 117.8(7) . . ?
 N44 C45 C48 114.8(10) . . ?
 C34 C47 C42 118.8(9) . . ?
 N44 C2 C1AA 113.9(9) . . ?

_olex2_submission_special_instructions  'No special instructions were received'

