data_1
_audit_creation_date               2021-01-14
_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. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H84 N6'
_chemical_formula_sum              'C72 H84 N6'
_chemical_formula_weight           1033.45
_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'

_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                     10.1539(3)
_cell_length_b                     11.4569(3)
_cell_length_c                     14.9646(5)
_cell_angle_alpha                  100.1240(10)
_cell_angle_beta                   103.3440(10)
_cell_angle_gamma                  106.9960(10)
_cell_volume                       1563.56(8)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9928
_cell_measurement_temperature      294(2)
_cell_measurement_theta_max        26.746
_cell_measurement_theta_min        2.692
_shelx_estimated_absorpt_T_max     0.994
_shelx_estimated_absorpt_T_min     0.992
_exptl_absorpt_coefficient_mu      0.064
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.098
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               558
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0512
_diffrn_reflns_av_unetI/netI       0.0262
_diffrn_reflns_Laue_measured_fraction_full  0.981
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              63503
_diffrn_reflns_point_group_measured_fraction_full  0.981
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.742
_diffrn_reflns_theta_min           2.693
_diffrn_ambient_temperature        294.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.981
_diffrn_measured_fraction_theta_max  0.970
_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                  4067
_reflns_number_total               6449
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.257
_refine_diff_density_min           -0.478
_refine_diff_density_rms           0.040
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       466
_refine_ls_number_reflns           6449
_refine_ls_number_restraints       646
_refine_ls_R_factor_all            0.1331
_refine_ls_R_factor_gt             0.0931
_refine_ls_restrained_S_all        1.054
_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)+(0.1137P)²+0.8817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2452
_refine_ls_wR_factor_ref           0.2781
_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. Restrained distances
 C25-C26 = C26-C27 = C27-C28 = C28-C29 = C29-C30
 1.54 with sigma of 0.001
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36
 1.54 with sigma of 0.001
 C31A-C32A = C32A-C33A = C33A-C34A = C34A-C35A = C35A-C36A
 1.54 with sigma of 0.001
 C25A-C26A = C26A-C27A = C27A-C28A = C28A-C29A = C29A-C30A
 1.54 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=
 Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D), C28A(H28C,H28D),
 C29A(H29C,H29D), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D),
 C34A(H34C,H34D), C35A(H35C,H35D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F), C36(H36A,H36B,H36C), C36A(H36D,
 H36E,H36F)
;
_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
 N1 N 0.7089(2) 0.74127(19) 0.03153(15) 0.0578(6) Uani 1 1 d . U . . .
 N2 N 0.3604(5) 0.7219(4) 0.2020(3) 0.1184(13) Uani 1 1 d . U . . .
 N3 N 0.2209(4) 0.3765(3) 0.5453(2) 0.0963(10) Uani 1 1 d . U . . .
 C1 C 0.6020(3) 0.6198(2) 0.01379(17) 0.0505(6) Uani 1 1 d . U . . .
 C2 C 0.5554(3) 0.5832(2) 0.08818(17) 0.0538(6) Uani 1 1 d . U . . .
 H2 H 0.593911 0.639849 0.148183 0.065 Uiso 1 1 calc R . . . .
 C3 C 0.4536(3) 0.4655(2) 0.07695(17) 0.0506(6) Uani 1 1 d . U . . .
 C4 C 0.4074(3) 0.4339(2) 0.15875(17) 0.0557(7) Uani 1 1 d . U . . .
 H4 H 0.402491 0.354348 0.167049 0.067 Uiso 1 1 calc R . . . .
 C5 C 0.3720(3) 0.5064(2) 0.22223(18) 0.0524(6) Uani 1 1 d . U . . .
 C6 C 0.3674(4) 0.6267(3) 0.2102(2) 0.0726(8) Uani 1 1 d . U . . .
 C7 C 0.3330(3) 0.4722(2) 0.30580(18) 0.0544(6) Uani 1 1 d . U . . .
 C8 C 0.2991(3) 0.3492(3) 0.3150(2) 0.0661(8) Uani 1 1 d . U . . .
 H8 H 0.301098 0.286419 0.267160 0.079 Uiso 1 1 calc R . . . .
 C9 C 0.2624(4) 0.3170(3) 0.3932(2) 0.0727(8) Uani 1 1 d . U . . .
 H9 H 0.239697 0.233440 0.396432 0.087 Uiso 1 1 calc R . . . .
 C10 C 0.2590(3) 0.4081(3) 0.4674(2) 0.0734(9) Uani 1 1 d . U . . .
 C11 C 0.2937(4) 0.5310(3) 0.4582(2) 0.0867(11) Uani 1 1 d . U . . .
 H11 H 0.293236 0.594265 0.506363 0.104 Uiso 1 1 calc R . . . .
 C12 C 0.3287(4) 0.5620(3) 0.3795(2) 0.0746(9) Uani 1 1 d . U . . .
 H12 H 0.349991 0.645330 0.375742 0.090 Uiso 1 1 calc R . . . .
 C13 C 0.6791(3) 0.8271(2) -0.02082(19) 0.0597(7) Uani 1 1 d . U . . .
 C14 C 0.5437(4) 0.8335(3) -0.0483(3) 0.0806(9) Uani 1 1 d . U . . .
 H14 H 0.468446 0.781254 -0.032417 0.097 Uiso 1 1 calc R . . . .
 C15 C 0.5197(6) 0.9187(4) -0.1002(3) 0.1093(13) Uani 1 1 d . U . . .
 H15 H 0.427256 0.921735 -0.120250 0.131 Uiso 1 1 calc R . . . .
 C16 C 0.6297(7) 0.9979(4) -0.1220(3) 0.1178(16) Uani 1 1 d . U . . .
 H16 H 0.613130 1.056333 -0.155088 0.141 Uiso 1 1 calc R . . . .
 C17 C 0.7634(6) 0.9908(4) -0.0951(3) 0.1089(14) Uani 1 1 d . U . . .
 H17 H 0.838636 1.044615 -0.110027 0.131 Uiso 1 1 calc R . . . .
 C18 C 0.7891(4) 0.9055(3) -0.0465(2) 0.0808(10) Uani 1 1 d . U . . .
 H18 H 0.880662 0.899863 -0.030331 0.097 Uiso 1 1 calc R . . . .
 C19 C 0.8280(3) 0.7861(3) 0.11470(19) 0.0624(7) Uani 1 1 d . U . . .
 C20 C 0.9045(4) 0.7103(4) 0.1405(3) 0.0866(10) Uani 1 1 d . U . . .
 H20 H 0.876068 0.627574 0.104020 0.104 Uiso 1 1 calc R . . . .
 C21 C 1.0245(5) 0.7566(7) 0.2208(4) 0.1278(18) Uani 1 1 d . U . . .
 H21 H 1.075880 0.704687 0.237938 0.153 Uiso 1 1 calc R . . . .
 C22 C 1.0675(6) 0.8790(8) 0.2752(4) 0.156(3) Uani 1 1 d . U . . .
 H22 H 1.147721 0.910284 0.328983 0.187 Uiso 1 1 calc R . . . .
 C23 C 0.9927(7) 0.9518(6) 0.2498(3) 0.145(2) Uani 1 1 d . U . . .
 H23 H 1.022882 1.034625 0.286368 0.175 Uiso 1 1 calc R . . . .
 C24 C 0.8717(4) 0.9091(4) 0.1710(2) 0.0960(12) Uani 1 1 d . U . . .
 H24 H 0.820417 0.961855 0.155842 0.115 Uiso 1 1 calc R . . . .
 C25 C 0.2567(5) 0.4716(5) 0.6335(3) 0.0897(17) Uani 0.745(6) 1 d D U P A 1
 H25A H 0.340421 0.542697 0.637811 0.108 Uiso 0.745(6) 1 calc R . P A 1
 H25B H 0.282253 0.436384 0.686628 0.108 Uiso 0.745(6) 1 calc R . P A 1
 C26 C 0.1318(5) 0.5192(6) 0.6414(4) 0.122(2) Uani 0.745(6) 1 d D U P A 1
 H26A H 0.042626 0.449365 0.629046 0.146 Uiso 0.745(6) 1 calc R . P A 1
 H26B H 0.116919 0.570822 0.597824 0.146 Uiso 0.745(6) 1 calc R . P A 1
 C27 C 0.1861(7) 0.5980(7) 0.7457(4) 0.129(2) Uani 0.745(6) 1 d D U P A 1
 H27A H 0.208359 0.546854 0.788201 0.155 Uiso 0.745(6) 1 calc R . P A 1
 H27B H 0.272607 0.669732 0.756188 0.155 Uiso 0.745(6) 1 calc R . P A 1
 C28 C 0.0641(8) 0.6435(10) 0.7642(6) 0.178(4) Uani 0.745(6) 1 d D U P A 1
 H28A H -0.023270 0.569981 0.745668 0.214 Uiso 0.745(6) 1 calc R . P A 1
 H28B H 0.047710 0.696863 0.722327 0.214 Uiso 0.745(6) 1 calc R . P A 1
 C29 C 0.0850(11) 0.7168(10) 0.8661(5) 0.150(4) Uani 0.745(6) 1 d D U P A 1
 H29A H 0.005881 0.748424 0.864147 0.180 Uiso 0.745(6) 1 calc R . P A 1
 H29B H 0.173011 0.789757 0.884875 0.180 Uiso 0.745(6) 1 calc R . P A 1
 C30 C 0.0938(15) 0.6465(11) 0.9448(8) 0.181(5) Uani 0.745(6) 1 d D U P A 1
 H30A H 0.006100 0.575594 0.929109 0.271 Uiso 0.745(6) 1 calc GR . P A 1
 H30B H 0.106619 0.702919 1.004267 0.271 Uiso 0.745(6) 1 calc GR . P A 1
 H30C H 0.174001 0.617300 0.950043 0.271 Uiso 0.745(6) 1 calc GR . P A 1
 C25A C 0.162(3) 0.4790(17) 0.6151(17) 0.143(7) Uani 0.255(6) 1 d D U P A 2
 H25C H 0.074754 0.480682 0.572802 0.172 Uiso 0.255(6) 1 calc R . P A 2
 H25D H 0.131404 0.435375 0.660823 0.172 Uiso 0.255(6) 1 calc R . P A 2
 C26A C 0.2470(17) 0.6173(18) 0.6723(17) 0.182(8) Uani 0.255(6) 1 d D U P A 2
 H26C H 0.281195 0.670873 0.632906 0.218 Uiso 0.255(6) 1 calc R . P A 2
 H26D H 0.326706 0.625158 0.725973 0.218 Uiso 0.255(6) 1 calc R . P A 2
 C27A C 0.1204(16) 0.6415(15) 0.7027(8) 0.095(4) Uani 0.255(6) 1 d D U P A 2
 H27C H 0.136129 0.731321 0.718250 0.114 Uiso 0.255(6) 1 calc R . P A 2
 H27D H 0.030754 0.598383 0.651585 0.114 Uiso 0.255(6) 1 calc R . P A 2
 C28A C 0.1131(19) 0.5904(13) 0.7907(8) 0.080(4) Uani 0.255(6) 1 d D U P A 2
 H28C H 0.021697 0.522564 0.776854 0.096 Uiso 0.255(6) 1 calc R . P A 2
 H28D H 0.190355 0.557315 0.808062 0.096 Uiso 0.255(6) 1 calc R . P A 2
 C29A C 0.128(2) 0.6999(18) 0.8729(13) 0.111(7) Uani 0.255(6) 1 d D U P A 2
 H29C H 0.121026 0.770630 0.847196 0.133 Uiso 0.255(6) 1 calc R . P A 2
 H29D H 0.224305 0.726587 0.917306 0.133 Uiso 0.255(6) 1 calc R . P A 2
 C30A C 0.018(2) 0.672(3) 0.9289(18) 0.142(10) Uani 0.255(6) 1 d D U P A 2
 H30D H -0.049490 0.714347 0.912804 0.213 Uiso 0.255(6) 1 calc GR . P A 2
 H30E H 0.067739 0.702101 0.995867 0.213 Uiso 0.255(6) 1 calc GR . P A 2
 H30F H -0.032559 0.582657 0.912814 0.213 Uiso 0.255(6) 1 calc GR . P A 2
 C31 C 0.176(2) 0.2527(18) 0.5506(14) 0.085(3) Uani 0.420(12) 1 d D U P A 1
 H31A H 0.106162 0.205058 0.489358 0.102 Uiso 0.420(12) 1 calc R . P A 1
 H31B H 0.122558 0.250914 0.596402 0.102 Uiso 0.420(12) 1 calc R . P A 1
 C32 C 0.2700(18) 0.1715(13) 0.5742(18) 0.110(5) Uani 0.420(12) 1 d D U P A 1
 H32A H 0.326251 0.171208 0.529913 0.132 Uiso 0.420(12) 1 calc R . P A 1
 H32B H 0.337644 0.213187 0.637301 0.132 Uiso 0.420(12) 1 calc R . P A 1
 C33 C 0.1927(17) 0.0332(15) 0.5720(17) 0.143(5) Uani 0.420(12) 1 d D U P A 1
 H33A H 0.112894 0.028298 0.598143 0.172 Uiso 0.420(12) 1 calc R . P A 1
 H33B H 0.153787 -0.017903 0.506633 0.172 Uiso 0.420(12) 1 calc R . P A 1
 C34 C 0.2970(19) -0.0197(18) 0.6298(11) 0.176(5) Uani 0.420(12) 1 d D U P A 1
 H34A H 0.372129 0.046649 0.681536 0.212 Uiso 0.420(12) 1 calc R . P A 1
 H34B H 0.246094 -0.085042 0.655416 0.212 Uiso 0.420(12) 1 calc R . P A 1
 C35 C 0.360(2) -0.074(2) 0.5548(12) 0.197(7) Uani 0.420(12) 1 d D U P A 1
 H35A H 0.395212 -0.011065 0.522441 0.237 Uiso 0.420(12) 1 calc R . P A 1
 H35B H 0.284805 -0.146784 0.507822 0.237 Uiso 0.420(12) 1 calc R . P A 1
 C36 C 0.484(3) -0.114(3) 0.604(3) 0.223(14) Uani 0.420(12) 1 d D U P A 1
 H36A H 0.568600 -0.075449 0.586803 0.335 Uiso 0.420(12) 1 calc GR . P A 1
 H36B H 0.456568 -0.204741 0.583761 0.335 Uiso 0.420(12) 1 calc GR . P A 1
 H36C H 0.503925 -0.088231 0.671620 0.335 Uiso 0.420(12) 1 calc GR . P A 1
 C31A C 0.1542(16) 0.2353(16) 0.5451(14) 0.107(4) Uani 0.580(12) 1 d D U P A 2
 H31C H 0.087560 0.224380 0.582728 0.128 Uiso 0.580(12) 1 calc R . P A 2
 H31D H 0.105768 0.181104 0.481089 0.128 Uiso 0.580(12) 1 calc R . P A 2
 C32A C 0.2925(17) 0.2117(10) 0.5919(15) 0.127(4) Uani 0.580(12) 1 d D U P A 2
 H32C H 0.367006 0.242458 0.562554 0.152 Uiso 0.580(12) 1 calc R . P A 2
 H32D H 0.328839 0.253386 0.659410 0.152 Uiso 0.580(12) 1 calc R . P A 2
 C33A C 0.2460(13) 0.0671(11) 0.5749(13) 0.141(4) Uani 0.580(12) 1 d D U P A 2
 H33C H 0.195749 0.027050 0.507930 0.169 Uiso 0.580(12) 1 calc R . P A 2
 H33D H 0.179581 0.039669 0.610625 0.169 Uiso 0.580(12) 1 calc R . P A 2
 C34A C 0.3765(13) 0.0248(9) 0.6053(10) 0.160(4) Uani 0.580(12) 1 d D U P A 2
 H34C H 0.438673 0.045626 0.565773 0.193 Uiso 0.580(12) 1 calc R . P A 2
 H34D H 0.431558 0.070457 0.670758 0.193 Uiso 0.580(12) 1 calc R . P A 2
 C35A C 0.3291(15) -0.1183(9) 0.5966(13) 0.198(6) Uani 0.580(12) 1 d D U P A 2
 H35C H 0.273948 -0.166149 0.531681 0.238 Uiso 0.580(12) 1 calc R . P A 2
 H35D H 0.270883 -0.140884 0.638198 0.238 Uiso 0.580(12) 1 calc R . P A 2
 C36A C 0.4716(18) -0.144(2) 0.6270(17) 0.181(7) Uani 0.580(12) 1 d D U P A 2
 H36D H 0.490387 -0.183622 0.571718 0.271 Uiso 0.580(12) 1 calc GR . P A 2
 H36E H 0.464094 -0.198001 0.669040 0.271 Uiso 0.580(12) 1 calc GR . P A 2
 H36F H 0.549234 -0.065004 0.659240 0.271 Uiso 0.580(12) 1 calc GR . P A 2


_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
 N1 C1 1.428(3) . ?
 N1 C13 1.417(3) . ?
 N1 C19 1.411(4) . ?
 N2 C6 1.139(4) . ?
 N3 C10 1.384(4) . ?
 N3 C25 1.450(5) . ?
 N3 C25A 1.76(2) . ?
 N3 C31 1.380(19) . ?
 N3 C31A 1.559(17) . ?
 C1 C2 1.389(3) . ?
 C1 C3 1.405(3) 2_665 ?
 C2 H2 0.9300 . ?
 C2 C3 1.393(3) . ?
 C3 C4 1.473(3) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.333(4) . ?
 C5 C6 1.434(4) . ?
 C5 C7 1.478(3) . ?
 C7 C8 1.390(4) . ?
 C7 C12 1.388(4) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.384(4) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.398(4) . ?
 C10 C11 1.388(5) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.381(4) . ?
 C12 H12 0.9300 . ?
 C13 C14 1.368(5) . ?
 C13 C18 1.391(4) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.391(5) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.363(7) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.355(7) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.365(5) . ?
 C18 H18 0.9300 . ?
 C19 C20 1.371(5) . ?
 C19 C24 1.392(4) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.390(6) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.377(9) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.328(9) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.385(7) . ?
 C24 H24 0.9300 . ?
 C25 H25A 0.9700 . ?
 C25 H25B 0.9700 . ?
 C25 C26 1.5399(10) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C26 C27 1.5404(10) . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C28 1.5385(10) . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C28 C29 1.5392(10) . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C29 C30 1.5393(10) . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C25A H25C 0.9700 . ?
 C25A H25D 0.9700 . ?
 C25A C26A 1.5399(11) . ?
 C26A H26C 0.9700 . ?
 C26A H26D 0.9700 . ?
 C26A C27A 1.5401(10) . ?
 C27A H27C 0.9700 . ?
 C27A H27D 0.9700 . ?
 C27A C28A 1.5401(10) . ?
 C28A H28C 0.9700 . ?
 C28A H28D 0.9700 . ?
 C28A C29A 1.5397(10) . ?
 C29A H29C 0.9700 . ?
 C29A H29D 0.9700 . ?
 C29A C30A 1.5397(11) . ?
 C30A H30D 0.9600 . ?
 C30A H30E 0.9600 . ?
 C30A H30F 0.9600 . ?
 C31 H31A 0.9700 . ?
 C31 H31B 0.9700 . ?
 C31 C32 1.5400(10) . ?
 C32 H32A 0.9700 . ?
 C32 H32B 0.9700 . ?
 C32 C33 1.5398(11) . ?
 C33 H33A 0.9700 . ?
 C33 H33B 0.9700 . ?
 C33 C34 1.5399(10) . ?
 C34 H34A 0.9700 . ?
 C34 H34B 0.9700 . ?
 C34 C35 1.5398(10) . ?
 C35 H35A 0.9700 . ?
 C35 H35B 0.9700 . ?
 C35 C36 1.5401(10) . ?
 C36 H36A 0.9600 . ?
 C36 H36B 0.9600 . ?
 C36 H36C 0.9600 . ?
 C31A H31C 0.9700 . ?
 C31A H31D 0.9700 . ?
 C31A C32A 1.5399(10) . ?
 C32A H32C 0.9700 . ?
 C32A H32D 0.9700 . ?
 C32A C33A 1.5397(10) . ?
 C33A H33C 0.9700 . ?
 C33A H33D 0.9700 . ?
 C33A C34A 1.5400(10) . ?
 C34A H34C 0.9700 . ?
 C34A H34D 0.9700 . ?
 C34A C35A 1.5397(10) . ?
 C35A H35C 0.9700 . ?
 C35A H35D 0.9700 . ?
 C35A C36A 1.5401(10) . ?
 C36A H36D 0.9600 . ?
 C36A H36E 0.9600 . ?
 C36A H36F 0.9600 . ?

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
 C13 N1 C1 119.7(2) . . ?
 C19 N1 C1 119.3(2) . . ?
 C19 N1 C13 119.3(2) . . ?
 C10 N3 C25 121.4(3) . . ?
 C10 N3 C25A 118.8(9) . . ?
 C10 N3 C31A 120.7(8) . . ?
 C31 N3 C10 121.5(9) . . ?
 C31 N3 C25 115.7(9) . . ?
 C31A N3 C25A 113.3(10) . . ?
 C2 C1 N1 119.6(2) . . ?
 C2 C1 C3 119.2(2) . 2_665 ?
 C3 C1 N1 121.2(2) 2_665 . ?
 C1 C2 H2 118.5 . . ?
 C1 C2 C3 123.0(2) . . ?
 C3 C2 H2 118.5 . . ?
 C1 C3 C4 122.1(2) 2_665 . ?
 C2 C3 C1 117.9(2) . 2_665 ?
 C2 C3 C4 120.0(2) . . ?
 C3 C4 H4 116.3 . . ?
 C5 C4 C3 127.4(2) . . ?
 C5 C4 H4 116.3 . . ?
 C4 C5 C6 119.4(2) . . ?
 C4 C5 C7 125.1(2) . . ?
 C6 C5 C7 115.5(2) . . ?
 N2 C6 C5 177.8(3) . . ?
 C8 C7 C5 122.1(2) . . ?
 C12 C7 C5 121.4(2) . . ?
 C12 C7 C8 116.5(2) . . ?
 C7 C8 H8 118.9 . . ?
 C9 C8 C7 122.1(3) . . ?
 C9 C8 H8 118.9 . . ?
 C8 C9 H9 119.4 . . ?
 C8 C9 C10 121.1(3) . . ?
 C10 C9 H9 119.4 . . ?
 N3 C10 C9 121.5(3) . . ?
 N3 C10 C11 121.9(3) . . ?
 C11 C10 C9 116.6(3) . . ?
 C10 C11 H11 119.1 . . ?
 C12 C11 C10 121.9(3) . . ?
 C12 C11 H11 119.1 . . ?
 C7 C12 H12 119.1 . . ?
 C11 C12 C7 121.8(3) . . ?
 C11 C12 H12 119.1 . . ?
 C14 C13 N1 121.6(3) . . ?
 C14 C13 C18 118.9(3) . . ?
 C18 C13 N1 119.5(3) . . ?
 C13 C14 H14 120.3 . . ?
 C13 C14 C15 119.4(4) . . ?
 C15 C14 H14 120.3 . . ?
 C14 C15 H15 119.5 . . ?
 C16 C15 C14 120.9(5) . . ?
 C16 C15 H15 119.5 . . ?
 C15 C16 H16 120.3 . . ?
 C17 C16 C15 119.4(4) . . ?
 C17 C16 H16 120.3 . . ?
 C16 C17 H17 119.6 . . ?
 C16 C17 C18 120.8(4) . . ?
 C18 C17 H17 119.6 . . ?
 C13 C18 H18 119.8 . . ?
 C17 C18 C13 120.4(4) . . ?
 C17 C18 H18 119.8 . . ?
 C20 C19 N1 120.7(3) . . ?
 C20 C19 C24 118.8(3) . . ?
 C24 C19 N1 120.5(3) . . ?
 C19 C20 H20 119.8 . . ?
 C19 C20 C21 120.3(4) . . ?
 C21 C20 H20 119.8 . . ?
 C20 C21 H21 119.9 . . ?
 C22 C21 C20 120.3(6) . . ?
 C22 C21 H21 119.9 . . ?
 C21 C22 H22 120.5 . . ?
 C23 C22 C21 119.1(5) . . ?
 C23 C22 H22 120.5 . . ?
 C22 C23 H23 118.7 . . ?
 C22 C23 C24 122.6(6) . . ?
 C24 C23 H23 118.7 . . ?
 C19 C24 H24 120.5 . . ?
 C23 C24 C19 118.9(5) . . ?
 C23 C24 H24 120.5 . . ?
 N3 C25 H25A 109.0 . . ?
 N3 C25 H25B 109.0 . . ?
 N3 C25 C26 112.7(4) . . ?
 H25A C25 H25B 107.8 . . ?
 C26 C25 H25A 109.0 . . ?
 C26 C25 H25B 109.0 . . ?
 C25 C26 H26A 111.3 . . ?
 C25 C26 H26B 111.3 . . ?
 C25 C26 C27 102.1(4) . . ?
 H26A C26 H26B 109.2 . . ?
 C27 C26 H26A 111.3 . . ?
 C27 C26 H26B 111.3 . . ?
 C26 C27 H27A 110.3 . . ?
 C26 C27 H27B 110.3 . . ?
 H27A C27 H27B 108.6 . . ?
 C28 C27 C26 106.9(4) . . ?
 C28 C27 H27A 110.3 . . ?
 C28 C27 H27B 110.3 . . ?
 C27 C28 H28A 107.8 . . ?
 C27 C28 H28B 107.8 . . ?
 C27 C28 C29 118.0(6) . . ?
 H28A C28 H28B 107.2 . . ?
 C29 C28 H28A 107.8 . . ?
 C29 C28 H28B 107.8 . . ?
 C28 C29 H29A 107.8 . . ?
 C28 C29 H29B 107.8 . . ?
 C28 C29 C30 118.2(9) . . ?
 H29A C29 H29B 107.1 . . ?
 C30 C29 H29A 107.8 . . ?
 C30 C29 H29B 107.8 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 N3 C25A H25C 105.4 . . ?
 N3 C25A H25D 105.4 . . ?
 H25C C25A H25D 106.0 . . ?
 C26A C25A N3 127.8(17) . . ?
 C26A C25A H25C 105.4 . . ?
 C26A C25A H25D 105.4 . . ?
 C25A C26A H26C 112.6 . . ?
 C25A C26A H26D 112.6 . . ?
 C25A C26A C27A 95.8(15) . . ?
 H26C C26A H26D 110.1 . . ?
 C27A C26A H26C 112.6 . . ?
 C27A C26A H26D 112.6 . . ?
 C26A C27A H27C 110.3 . . ?
 C26A C27A H27D 110.3 . . ?
 H27C C27A H27D 108.5 . . ?
 C28A C27A C26A 107.2(15) . . ?
 C28A C27A H27C 110.3 . . ?
 C28A C27A H27D 110.3 . . ?
 C27A C28A H28C 110.1 . . ?
 C27A C28A H28D 110.1 . . ?
 H28C C28A H28D 108.4 . . ?
 C29A C28A C27A 108.1(12) . . ?
 C29A C28A H28C 110.1 . . ?
 C29A C28A H28D 110.1 . . ?
 C28A C29A H29C 108.2 . . ?
 C28A C29A H29D 108.2 . . ?
 C28A C29A C30A 116.4(18) . . ?
 H29C C29A H29D 107.3 . . ?
 C30A C29A H29C 108.2 . . ?
 C30A C29A H29D 108.2 . . ?
 C29A C30A H30D 109.5 . . ?
 C29A C30A H30E 109.5 . . ?
 C29A C30A H30F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 N3 C31 H31A 105.3 . . ?
 N3 C31 H31B 105.3 . . ?
 N3 C31 C32 128.1(14) . . ?
 H31A C31 H31B 106.0 . . ?
 C32 C31 H31A 105.3 . . ?
 C32 C31 H31B 105.3 . . ?
 C31 C32 H32A 107.8 . . ?
 C31 C32 H32B 107.8 . . ?
 H32A C32 H32B 107.2 . . ?
 C33 C32 C31 117.9(14) . . ?
 C33 C32 H32A 107.8 . . ?
 C33 C32 H32B 107.8 . . ?
 C32 C33 H33A 109.4 . . ?
 C32 C33 H33B 109.4 . . ?
 H33A C33 H33B 108.0 . . ?
 C34 C33 C32 111.1(13) . . ?
 C34 C33 H33A 109.4 . . ?
 C34 C33 H33B 109.4 . . ?
 C33 C34 H34A 111.3 . . ?
 C33 C34 H34B 111.3 . . ?
 H34A C34 H34B 109.2 . . ?
 C35 C34 C33 102.5(15) . . ?
 C35 C34 H34A 111.3 . . ?
 C35 C34 H34B 111.3 . . ?
 C34 C35 H35A 109.8 . . ?
 C34 C35 H35B 109.8 . . ?
 C34 C35 C36 110(2) . . ?
 H35A C35 H35B 108.2 . . ?
 C36 C35 H35A 109.8 . . ?
 C36 C35 H35B 109.8 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 N3 C31A H31C 111.8 . . ?
 N3 C31A H31D 111.8 . . ?
 H31C C31A H31D 109.6 . . ?
 C32A C31A N3 99.7(10) . . ?
 C32A C31A H31C 111.8 . . ?
 C32A C31A H31D 111.8 . . ?
 C31A C32A H32C 110.8 . . ?
 C31A C32A H32D 110.8 . . ?
 H32C C32A H32D 108.9 . . ?
 C33A C32A C31A 104.7(11) . . ?
 C33A C32A H32C 110.8 . . ?
 C33A C32A H32D 110.8 . . ?
 C32A C33A H33C 109.3 . . ?
 C32A C33A H33D 109.3 . . ?
 C32A C33A C34A 111.6(10) . . ?
 H33C C33A H33D 108.0 . . ?
 C34A C33A H33C 109.3 . . ?
 C34A C33A H33D 109.3 . . ?
 C33A C34A H34C 109.3 . . ?
 C33A C34A H34D 109.3 . . ?
 H34C C34A H34D 107.9 . . ?
 C35A C34A C33A 111.7(9) . . ?
 C35A C34A H34C 109.3 . . ?
 C35A C34A H34D 109.3 . . ?
 C34A C35A H35C 110.9 . . ?
 C34A C35A H35D 110.9 . . ?
 C34A C35A C36A 104.5(12) . . ?
 H35C C35A H35D 108.9 . . ?
 C36A C35A H35C 110.9 . . ?
 C36A C35A H35D 110.9 . . ?
 C35A C36A H36D 109.5 . . ?
 C35A C36A H36E 109.5 . . ?
 C35A C36A H36F 109.5 . . ?
 H36D C36A H36E 109.5 . . ?
 H36D C36A H36F 109.5 . . ?
 H36E C36A H36F 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
