data_d8v3984_0m1a_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
;
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          '[9]circ'
_chemical_formula_moiety           'C48 H54 N2 O3'
_chemical_formula_sum              'C48 H54 N2 O3'
_chemical_formula_weight           706.93
_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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 'x-1/2, y, -z-1/2'

_cell_length_a                     23.5452(7)
_cell_length_b                     11.5828(3)
_cell_length_c                     28.4356(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       7754.9(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9936
_cell_measurement_temperature      122
_cell_measurement_theta_max        49.858
_cell_measurement_theta_min        5.076
_shelx_estimated_absorpt_T_max     0.999
_shelx_estimated_absorpt_T_min     0.999
_exptl_absorpt_coefficient_mu      0.075
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.6916
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear orangish orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     orangish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.211
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         rhombohedral
_exptl_crystal_F_000               3040
_exptl_crystal_preparation         ?
_exptl_crystal_recrystallization_method  'from ether and acetonitrile'
_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    0.0906
_diffrn_reflns_av_unetI/netI       0.0410
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -28
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         33
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              55914
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.026
_diffrn_reflns_theta_max           25.026
_diffrn_reflns_theta_min           2.246
_diffrn_ambient_temperature        122
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_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_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5014
_reflns_number_total               6838
_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      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.220
_refine_diff_density_min           -0.278
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       492
_refine_ls_number_reflns           6838
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0718
_refine_ls_R_factor_gt             0.0435
_refine_ls_restrained_S_all        1.029
_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)+(0.0490P)²+3.4175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0954
_refine_ls_wR_factor_ref           0.1093
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C33(H33), C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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 0.35187(5) 0.79788(10) 0.69211(4) 0.0169(3) Uani 1 1 d . . . . .
 O2 O 0.37883(5) 0.59113(10) 0.41949(4) 0.0161(3) Uani 1 1 d . . . . .
 O3 O 0.39217(5) 0.61335(10) 0.70531(4) 0.0159(3) Uani 1 1 d . . . . .
 N1 N 0.46054(6) 0.33262(12) 0.56232(5) 0.0154(3) Uani 1 1 d . . . . .
 N2 N 0.30419(6) 0.96204(12) 0.51678(5) 0.0172(3) Uani 1 1 d . . . . .
 C1 C 0.48504(11) 0.00635(19) 0.56979(10) 0.0466(7) Uani 1 1 d . . . . .
 H1A H 0.513814 0.000650 0.544998 0.070 Uiso 1 1 calc GR . . . .
 H1B H 0.459237 -0.059848 0.567754 0.070 Uiso 1 1 calc GR . . . .
 H1C H 0.503701 0.006626 0.600597 0.070 Uiso 1 1 calc GR . . . .
 C2 C 0.45136(9) 0.11786(16) 0.56360(8) 0.0284(5) Uani 1 1 d . . . . .
 H2A H 0.429239 0.113835 0.534042 0.034 Uiso 1 1 calc R . . . .
 H2B H 0.424251 0.126323 0.589989 0.034 Uiso 1 1 calc R . . . .
 C3 C 0.49026(8) 0.22222(15) 0.56212(6) 0.0177(4) Uani 1 1 d . . . . .
 H3A H 0.516033 0.219307 0.589597 0.021 Uiso 1 1 calc R . . . .
 H3B H 0.513975 0.217652 0.533427 0.021 Uiso 1 1 calc R . . . .
 C4 C 0.44257(7) 0.39334(15) 0.52327(6) 0.0136(4) Uani 1 1 d . . . . .
 C5 C 0.41653(7) 0.49874(15) 0.53696(6) 0.0125(4) Uani 1 1 d . . . . .
 C6 C 0.39521(7) 0.56964(15) 0.49908(6) 0.0132(4) Uani 1 1 d . . . . .
 C7 C 0.36801(7) 0.68393(15) 0.49075(6) 0.0128(4) Uani 1 1 d . . . . .
 C8 C 0.34811(7) 0.78386(15) 0.51630(6) 0.0134(4) Uani 1 1 d . . . . .
 C9 C 0.32382(7) 0.87344(15) 0.48843(6) 0.0161(4) Uani 1 1 d . . . . .
 C10 C 0.26413(7) 1.05072(15) 0.50095(7) 0.0193(4) Uani 1 1 d . . . . .
 H10A H 0.237868 1.068762 0.527128 0.023 Uiso 1 1 calc R . . . .
 H10B H 0.241183 1.018727 0.474849 0.023 Uiso 1 1 calc R . . . .
 C11 C 0.29172(8) 1.16264(16) 0.48438(7) 0.0257(5) Uani 1 1 d . . . . .
 H11A H 0.326027 1.143251 0.465858 0.031 Uiso 1 1 calc R . . . .
 H11B H 0.264972 1.203041 0.463151 0.031 Uiso 1 1 calc R . . . .
 C12 C 0.30857(8) 1.24442(18) 0.52354(8) 0.0311(5) Uani 1 1 d . . . . .
 H12A H 0.275021 1.263809 0.542349 0.047 Uiso 1 1 calc GR . . . .
 H12B H 0.324572 1.315068 0.509976 0.047 Uiso 1 1 calc GR . . . .
 H12C H 0.337022 1.207288 0.543645 0.047 Uiso 1 1 calc GR . . . .
 C13 C 0.44466(7) 0.39189(15) 0.60203(6) 0.0142(4) Uani 1 1 d . . . . .
 C14 C 0.45250(7) 0.35607(15) 0.64853(6) 0.0147(4) Uani 1 1 d . . . . .
 H14 H 0.469531 0.283247 0.654648 0.018 Uiso 1 1 calc R . . . .
 C15 C 0.43574(7) 0.42548(15) 0.68602(6) 0.0138(4) Uani 1 1 d . . . . .
 C16 C 0.41072(7) 0.52915(15) 0.67213(6) 0.0140(4) Uani 1 1 d . . . . .
 C17 C 0.40147(7) 0.56806(15) 0.62564(6) 0.0137(4) Uani 1 1 d . . . . .
 C18 C 0.37688(7) 0.68016(15) 0.63042(6) 0.0142(4) Uani 1 1 d . . . . .
 C19 C 0.37374(7) 0.69756(15) 0.67719(6) 0.0161(4) Uani 1 1 d . . . . .
 C20 C 0.33899(7) 0.85363(15) 0.64883(6) 0.0156(4) Uani 1 1 d . . . . .
 C21 C 0.31375(7) 0.96310(15) 0.64723(6) 0.0157(4) Uani 1 1 d . . . . .
 C22 C 0.30169(7) 1.00071(15) 0.60220(6) 0.0176(4) Uani 1 1 d . . . . .
 H22 H 0.284024 1.073678 0.597868 0.021 Uiso 1 1 calc R . . . .
 C23 C 0.31498(7) 0.93348(15) 0.56296(6) 0.0159(4) Uani 1 1 d . . . . .
 C24 C 0.34208(7) 0.82417(15) 0.56450(6) 0.0135(4) Uani 1 1 d . . . . .
 C25 C 0.35371(7) 0.78374(15) 0.61007(6) 0.0133(4) Uani 1 1 d . . . . .
 C26 C 0.39983(7) 0.51975(15) 0.45393(6) 0.0140(4) Uani 1 1 d . . . . .
 C27 C 0.36012(7) 0.68951(15) 0.44154(6) 0.0147(4) Uani 1 1 d . . . . .
 C28 C 0.33726(7) 0.77952(16) 0.41399(6) 0.0159(4) Uani 1 1 d . . . . .
 C29 C 0.33210(8) 0.77381(17) 0.36034(6) 0.0191(4) Uani 1 1 d . . . . .
 C30 C 0.30451(8) 0.88321(18) 0.34035(7) 0.0266(5) Uani 1 1 d . . . . .
 H30A H 0.302203 0.877134 0.306029 0.040 Uiso 1 1 calc GR . . . .
 H30B H 0.327482 0.950623 0.348844 0.040 Uiso 1 1 calc GR . . . .
 H30C H 0.266225 0.891812 0.353401 0.040 Uiso 1 1 calc GR . . . .
 C31 C 0.29483(9) 0.67071(18) 0.34575(7) 0.0278(5) Uani 1 1 d . . . . .
 H31A H 0.313582 0.598577 0.354881 0.042 Uiso 1 1 calc GR . . . .
 H31B H 0.289285 0.671785 0.311598 0.042 Uiso 1 1 calc GR . . . .
 H31C H 0.257898 0.676127 0.361486 0.042 Uiso 1 1 calc GR . . . .
 C32 C 0.39117(8) 0.76421(19) 0.33757(7) 0.0263(5) Uani 1 1 d . . . . .
 H32A H 0.410802 0.696078 0.349958 0.039 Uiso 1 1 calc GR . . . .
 H32B H 0.413332 0.833574 0.344841 0.039 Uiso 1 1 calc GR . . . .
 H32C H 0.387025 0.756863 0.303411 0.039 Uiso 1 1 calc GR . . . .
 C33 C 0.31922(7) 0.87361(16) 0.43959(6) 0.0175(4) Uani 1 1 d . . . . .
 H33 H 0.303624 0.938711 0.423902 0.021 Uiso 1 1 calc R . . . .
 C34 C 0.42164(7) 0.41112(15) 0.44103(6) 0.0153(4) Uani 1 1 d . . . . .
 C35 C 0.44532(7) 0.35011(15) 0.47767(6) 0.0151(4) Uani 1 1 d . . . . .
 H35 H 0.463561 0.278381 0.471808 0.018 Uiso 1 1 calc R . . . .
 C36 C 0.41833(7) 0.49690(15) 0.58820(6) 0.0132(4) Uani 1 1 d . . . . .
 C37 C 0.41444(8) 0.35848(16) 0.39173(6) 0.0172(4) Uani 1 1 d . . . . .
 C38 C 0.44336(9) 0.24034(17) 0.38910(7) 0.0266(5) Uani 1 1 d . . . . .
 H38A H 0.483827 0.248749 0.396409 0.040 Uiso 1 1 calc GR . . . .
 H38B H 0.439054 0.208702 0.357333 0.040 Uiso 1 1 calc GR . . . .
 H38C H 0.425730 0.187901 0.411866 0.040 Uiso 1 1 calc GR . . . .
 C39 C 0.35066(8) 0.34227(18) 0.38230(7) 0.0236(4) Uani 1 1 d . . . . .
 H39A H 0.334502 0.290611 0.406092 0.035 Uiso 1 1 calc GR . . . .
 H39B H 0.345279 0.308540 0.351007 0.035 Uiso 1 1 calc GR . . . .
 H39C H 0.331520 0.417314 0.383785 0.035 Uiso 1 1 calc GR . . . .
 C40 C 0.44005(8) 0.43414(17) 0.35308(6) 0.0224(4) Uani 1 1 d . . . . .
 H40A H 0.421232 0.509609 0.353064 0.034 Uiso 1 1 calc GR . . . .
 H40B H 0.434563 0.396828 0.322485 0.034 Uiso 1 1 calc GR . . . .
 H40C H 0.480748 0.444453 0.358935 0.034 Uiso 1 1 calc GR . . . .
 C41 C 0.29920(8) 1.03265(16) 0.69137(6) 0.0189(4) Uani 1 1 d . . . . .
 C42 C 0.25106(9) 0.97133(18) 0.71747(7) 0.0291(5) Uani 1 1 d . . . . .
 H42A H 0.217666 0.966420 0.696991 0.044 Uiso 1 1 calc GR . . . .
 H42B H 0.241376 1.014917 0.745896 0.044 Uiso 1 1 calc GR . . . .
 H42C H 0.263292 0.893372 0.726227 0.044 Uiso 1 1 calc GR . . . .
 C43 C 0.27961(9) 1.15513(17) 0.67879(7) 0.0298(5) Uani 1 1 d . . . . .
 H43A H 0.309719 1.194687 0.661280 0.045 Uiso 1 1 calc GR . . . .
 H43B H 0.271296 1.198031 0.707684 0.045 Uiso 1 1 calc GR . . . .
 H43C H 0.245294 1.150910 0.659357 0.045 Uiso 1 1 calc GR . . . .
 C44 C 0.35124(8) 1.04399(18) 0.72363(7) 0.0301(5) Uani 1 1 d . . . . .
 H44A H 0.362439 0.967383 0.734948 0.045 Uiso 1 1 calc GR . . . .
 H44B H 0.341742 1.093328 0.750497 0.045 Uiso 1 1 calc GR . . . .
 H44C H 0.382737 1.078478 0.706017 0.045 Uiso 1 1 calc GR . . . .
 C45 C 0.44432(7) 0.39213(15) 0.73766(6) 0.0148(4) Uani 1 1 d . . . . .
 C46 C 0.47998(8) 0.48391(16) 0.76309(7) 0.0221(4) Uani 1 1 d . . . . .
 H46A H 0.485620 0.460793 0.795914 0.033 Uiso 1 1 calc GR . . . .
 H46B H 0.460145 0.558244 0.762052 0.033 Uiso 1 1 calc GR . . . .
 H46C H 0.516950 0.491265 0.747537 0.033 Uiso 1 1 calc GR . . . .
 C47 C 0.47556(8) 0.27715(15) 0.74218(6) 0.0189(4) Uani 1 1 d . . . . .
 H47A H 0.453300 0.216217 0.726947 0.028 Uiso 1 1 calc GR . . . .
 H47B H 0.480630 0.258404 0.775527 0.028 Uiso 1 1 calc GR . . . .
 H47C H 0.512797 0.283016 0.726973 0.028 Uiso 1 1 calc GR . . . .
 C48 C 0.38581(7) 0.38141(17) 0.76149(6) 0.0204(4) Uani 1 1 d . . . . .
 H48A H 0.363216 0.322707 0.745189 0.031 Uiso 1 1 calc GR . . . .
 H48B H 0.366119 0.455862 0.760013 0.031 Uiso 1 1 calc GR . . . .
 H48C H 0.390875 0.358848 0.794445 0.031 Uiso 1 1 calc GR . . . .


_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 C19 1.340(2) . ?
 O1 C20 1.423(2) . ?
 O2 C26 1.374(2) . ?
 O2 C27 1.373(2) . ?
 O3 C16 1.425(2) . ?
 O3 C19 1.334(2) . ?
 N1 C3 1.458(2) . ?
 N1 C4 1.381(2) . ?
 N1 C13 1.373(2) . ?
 N2 C9 1.384(2) . ?
 N2 C10 1.465(2) . ?
 N2 C23 1.378(2) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C1 C2 1.526(3) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.517(3) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C4 C5 1.421(2) . ?
 C4 C35 1.391(2) . ?
 C5 C6 1.445(2) . ?
 C5 C36 1.458(2) . ?
 C6 C7 1.489(2) . ?
 C6 C26 1.412(2) . ?
 C7 C8 1.445(2) . ?
 C7 C27 1.413(2) . ?
 C8 C9 1.425(2) . ?
 C8 C24 1.455(2) . ?
 C9 C33 1.393(3) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.525(3) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.515(3) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 C14 1.398(2) . ?
 C13 C36 1.421(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.392(2) . ?
 C15 C16 1.395(2) . ?
 C15 C45 1.532(2) . ?
 C16 C17 1.414(2) . ?
 C17 C18 1.428(2) . ?
 C17 C36 1.404(2) . ?
 C18 C19 1.347(3) . ?
 C18 C25 1.439(2) . ?
 C20 C21 1.401(2) . ?
 C20 C25 1.411(2) . ?
 C21 C22 1.382(2) . ?
 C21 C41 1.530(2) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.396(3) . ?
 C23 C24 1.419(2) . ?
 C24 C25 1.405(2) . ?
 C26 C34 1.408(2) . ?
 C27 C28 1.411(2) . ?
 C28 C29 1.532(2) . ?
 C28 C33 1.378(3) . ?
 C29 C30 1.533(3) . ?
 C29 C31 1.539(3) . ?
 C29 C32 1.538(2) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33 0.9500 . ?
 C34 C35 1.377(2) . ?
 C34 C37 1.538(2) . ?
 C35 H35 0.9500 . ?
 C37 C38 1.530(3) . ?
 C37 C39 1.537(2) . ?
 C37 C40 1.529(3) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C41 C42 1.530(3) . ?
 C41 C43 1.534(3) . ?
 C41 C44 1.536(3) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 C46 1.536(2) . ?
 C45 C47 1.527(2) . ?
 C45 C48 1.540(2) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 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
 C19 O1 C20 101.64(13) . . ?
 C27 O2 C26 106.82(13) . . ?
 C19 O3 C16 101.73(13) . . ?
 C4 N1 C3 126.20(15) . . ?
 C13 N1 C3 124.93(15) . . ?
 C13 N1 C4 108.85(14) . . ?
 C9 N2 C10 123.76(15) . . ?
 C23 N2 C9 108.39(14) . . ?
 C23 N2 C10 125.42(15) . . ?
 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 109.4 . . ?
 C1 C2 H2B 109.4 . . ?
 H2A C2 H2B 108.0 . . ?
 C3 C2 C1 111.34(17) . . ?
 C3 C2 H2A 109.4 . . ?
 C3 C2 H2B 109.4 . . ?
 N1 C3 C2 114.15(15) . . ?
 N1 C3 H3A 108.7 . . ?
 N1 C3 H3B 108.7 . . ?
 C2 C3 H3A 108.7 . . ?
 C2 C3 H3B 108.7 . . ?
 H3A C3 H3B 107.6 . . ?
 N1 C4 C5 110.45(15) . . ?
 N1 C4 C35 123.50(16) . . ?
 C35 C4 C5 125.79(16) . . ?
 C4 C5 C6 115.72(15) . . ?
 C4 C5 C36 104.42(14) . . ?
 C6 C5 C36 139.79(16) . . ?
 C5 C6 C7 140.64(16) . . ?
 C26 C6 C5 114.74(15) . . ?
 C26 C6 C7 104.61(14) . . ?
 C8 C7 C6 140.49(16) . . ?
 C27 C7 C6 104.75(15) . . ?
 C27 C7 C8 114.76(15) . . ?
 C7 C8 C24 139.69(16) . . ?
 C9 C8 C7 115.70(15) . . ?
 C9 C8 C24 104.54(15) . . ?
 N2 C9 C8 110.48(15) . . ?
 N2 C9 C33 123.61(16) . . ?
 C33 C9 C8 125.91(16) . . ?
 N2 C10 H10A 108.6 . . ?
 N2 C10 H10B 108.6 . . ?
 N2 C10 C11 114.62(15) . . ?
 H10A C10 H10B 107.6 . . ?
 C11 C10 H10A 108.6 . . ?
 C11 C10 H10B 108.6 . . ?
 C10 C11 H11A 108.6 . . ?
 C10 C11 H11B 108.6 . . ?
 H11A C11 H11B 107.6 . . ?
 C12 C11 C10 114.58(17) . . ?
 C12 C11 H11A 108.6 . . ?
 C12 C11 H11B 108.6 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 N1 C13 C14 126.39(16) . . ?
 N1 C13 C36 108.62(15) . . ?
 C14 C13 C36 124.99(16) . . ?
 C13 C14 H14 119.5 . . ?
 C15 C14 C13 121.02(16) . . ?
 C15 C14 H14 119.5 . . ?
 C14 C15 C16 113.58(16) . . ?
 C14 C15 C45 123.43(16) . . ?
 C16 C15 C45 122.99(15) . . ?
 C15 C16 O3 122.08(15) . . ?
 C15 C16 C17 127.20(16) . . ?
 C17 C16 O3 110.70(14) . . ?
 C16 C17 C18 105.28(15) . . ?
 C36 C17 C16 118.59(16) . . ?
 C36 C17 C18 136.10(16) . . ?
 C17 C18 C25 150.84(17) . . ?
 C19 C18 C17 104.60(15) . . ?
 C19 C18 C25 104.56(15) . . ?
 O1 C19 C18 117.60(16) . . ?
 O3 C19 O1 124.71(15) . . ?
 O3 C19 C18 117.68(15) . . ?
 C21 C20 O1 121.96(15) . . ?
 C21 C20 C25 126.73(16) . . ?
 C25 C20 O1 111.29(15) . . ?
 C20 C21 C41 123.00(16) . . ?
 C22 C21 C20 113.74(16) . . ?
 C22 C21 C41 123.24(16) . . ?
 C21 C22 H22 119.4 . . ?
 C21 C22 C23 121.24(17) . . ?
 C23 C22 H22 119.4 . . ?
 N2 C23 C22 125.91(16) . . ?
 N2 C23 C24 109.06(15) . . ?
 C22 C23 C24 125.03(17) . . ?
 C23 C24 C8 107.53(15) . . ?
 C25 C24 C8 137.99(16) . . ?
 C25 C24 C23 114.44(16) . . ?
 C20 C25 C18 104.91(15) . . ?
 C24 C25 C18 136.26(16) . . ?
 C24 C25 C20 118.79(16) . . ?
 O2 C26 C6 111.97(15) . . ?
 O2 C26 C34 118.91(15) . . ?
 C34 C26 C6 129.12(16) . . ?
 O2 C27 C7 111.84(15) . . ?
 O2 C27 C28 118.82(15) . . ?
 C28 C27 C7 129.34(16) . . ?
 C27 C28 C29 123.46(16) . . ?
 C33 C28 C27 114.13(16) . . ?
 C33 C28 C29 122.40(16) . . ?
 C28 C29 C30 111.54(16) . . ?
 C28 C29 C31 110.32(15) . . ?
 C28 C29 C32 110.52(15) . . ?
 C30 C29 C31 107.45(15) . . ?
 C30 C29 C32 106.66(15) . . ?
 C32 C29 C31 110.25(16) . . ?
 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 . . ?
 C29 C31 H31A 109.5 . . ?
 C29 C31 H31B 109.5 . . ?
 C29 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C9 C33 H33 119.9 . . ?
 C28 C33 C9 120.11(16) . . ?
 C28 C33 H33 119.9 . . ?
 C26 C34 C37 123.48(16) . . ?
 C35 C34 C26 114.16(16) . . ?
 C35 C34 C37 122.06(16) . . ?
 C4 C35 H35 119.9 . . ?
 C34 C35 C4 120.11(16) . . ?
 C34 C35 H35 119.9 . . ?
 C13 C36 C5 107.57(15) . . ?
 C17 C36 C5 137.84(16) . . ?
 C17 C36 C13 114.59(15) . . ?
 C38 C37 C34 110.49(15) . . ?
 C38 C37 C39 108.48(16) . . ?
 C39 C37 C34 108.37(14) . . ?
 C40 C37 C34 112.60(15) . . ?
 C40 C37 C38 107.57(15) . . ?
 C40 C37 C39 109.26(15) . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C37 C40 H40A 109.5 . . ?
 C37 C40 H40B 109.5 . . ?
 C37 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C21 C41 C43 111.26(15) . . ?
 C21 C41 C44 110.87(15) . . ?
 C42 C41 C21 108.62(15) . . ?
 C42 C41 C43 108.65(16) . . ?
 C42 C41 C44 109.95(16) . . ?
 C43 C41 C44 107.46(16) . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C41 C43 H43A 109.5 . . ?
 C41 C43 H43B 109.5 . . ?
 C41 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C41 C44 H44A 109.5 . . ?
 C41 C44 H44B 109.5 . . ?
 C41 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C15 C45 C46 110.42(14) . . ?
 C15 C45 C48 108.91(14) . . ?
 C46 C45 C48 109.74(15) . . ?
 C47 C45 C15 111.36(14) . . ?
 C47 C45 C46 107.51(14) . . ?
 C47 C45 C48 108.88(15) . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C45 C47 H47A 109.5 . . ?
 C45 C47 H47B 109.5 . . ?
 C45 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C45 C48 H48A 109.5 . . ?
 C45 C48 H48B 109.5 . . ?
 C45 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 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 C20 C21 C22 -176.75(15) . . . . ?
 O1 C20 C21 C41 1.4(3) . . . . ?
 O1 C20 C25 C18 -0.15(19) . . . . ?
 O1 C20 C25 C24 177.92(14) . . . . ?
 O2 C26 C34 C35 175.51(15) . . . . ?
 O2 C26 C34 C37 -10.6(2) . . . . ?
 O2 C27 C28 C29 0.0(2) . . . . ?
 O2 C27 C28 C33 179.33(15) . . . . ?
 O3 C16 C17 C18 0.49(18) . . . . ?
 O3 C16 C17 C36 178.73(14) . . . . ?
 N1 C4 C5 C6 -179.24(14) . . . . ?
 N1 C4 C5 C36 -1.63(19) . . . . ?
 N1 C4 C35 C34 173.79(16) . . . . ?
 N1 C13 C14 C15 178.38(16) . . . . ?
 N1 C13 C36 C5 2.09(19) . . . . ?
 N1 C13 C36 C17 -178.13(15) . . . . ?
 N2 C9 C33 C28 -176.75(16) . . . . ?
 N2 C10 C11 C12 -81.0(2) . . . . ?
 N2 C23 C24 C8 -0.01(19) . . . . ?
 N2 C23 C24 C25 -178.08(15) . . . . ?
 C1 C2 C3 N1 -172.54(18) . . . . ?
 C3 N1 C4 C5 -178.43(15) . . . . ?
 C3 N1 C4 C35 7.2(3) . . . . ?
 C3 N1 C13 C14 -2.0(3) . . . . ?
 C3 N1 C13 C36 178.28(15) . . . . ?
 C4 N1 C3 C2 -90.1(2) . . . . ?
 C4 N1 C13 C14 176.61(17) . . . . ?
 C4 N1 C13 C36 -3.13(19) . . . . ?
 C4 C5 C6 C7 -176.32(19) . . . . ?
 C4 C5 C6 C26 4.3(2) . . . . ?
 C4 C5 C36 C13 -0.28(18) . . . . ?
 C4 C5 C36 C17 -180.0(2) . . . . ?
 C5 C4 C35 C34 0.2(3) . . . . ?
 C5 C6 C7 C8 -0.8(4) . . . . ?
 C5 C6 C7 C27 179.9(2) . . . . ?
 C5 C6 C26 O2 179.93(14) . . . . ?
 C5 C6 C26 C34 0.7(3) . . . . ?
 C6 C5 C36 C13 176.4(2) . . . . ?
 C6 C5 C36 C17 -3.3(4) . . . . ?
 C6 C7 C8 C9 -179.57(19) . . . . ?
 C6 C7 C8 C24 -3.2(4) . . . . ?
 C6 C7 C27 O2 0.73(18) . . . . ?
 C6 C7 C27 C28 -178.45(17) . . . . ?
 C6 C26 C34 C35 -5.3(3) . . . . ?
 C6 C26 C34 C37 168.58(17) . . . . ?
 C7 C6 C26 O2 0.31(18) . . . . ?
 C7 C6 C26 C34 -178.94(17) . . . . ?
 C7 C8 C9 N2 177.47(14) . . . . ?
 C7 C8 C9 C33 -1.8(3) . . . . ?
 C7 C8 C24 C23 -176.5(2) . . . . ?
 C7 C8 C24 C25 0.8(4) . . . . ?
 C7 C27 C28 C29 179.09(17) . . . . ?
 C7 C27 C28 C33 -1.5(3) . . . . ?
 C8 C7 C27 O2 -178.76(14) . . . . ?
 C8 C7 C27 C28 2.1(3) . . . . ?
 C8 C9 C33 C28 2.4(3) . . . . ?
 C8 C24 C25 C18 -1.1(4) . . . . ?
 C8 C24 C25 C20 -178.41(19) . . . . ?
 C9 N2 C10 C11 -95.8(2) . . . . ?
 C9 N2 C23 C22 179.81(17) . . . . ?
 C9 N2 C23 C24 -0.06(19) . . . . ?
 C9 C8 C24 C23 0.07(18) . . . . ?
 C9 C8 C24 C25 177.4(2) . . . . ?
 C10 N2 C9 C8 -163.01(15) . . . . ?
 C10 N2 C9 C33 16.2(3) . . . . ?
 C10 N2 C23 C22 -17.4(3) . . . . ?
 C10 N2 C23 C24 162.71(15) . . . . ?
 C13 N1 C3 C2 88.2(2) . . . . ?
 C13 N1 C4 C5 3.01(19) . . . . ?
 C13 N1 C4 C35 -171.42(16) . . . . ?
 C13 C14 C15 C16 0.8(2) . . . . ?
 C13 C14 C15 C45 -178.68(15) . . . . ?
 C14 C13 C36 C5 -177.65(16) . . . . ?
 C14 C13 C36 C17 2.1(3) . . . . ?
 C14 C15 C16 O3 -178.22(15) . . . . ?
 C14 C15 C16 C17 -0.1(3) . . . . ?
 C14 C15 C45 C46 121.87(18) . . . . ?
 C14 C15 C45 C47 2.5(2) . . . . ?
 C14 C15 C45 C48 -117.56(18) . . . . ?
 C15 C16 C17 C18 -177.78(17) . . . . ?
 C15 C16 C17 C36 0.5(3) . . . . ?
 C16 O3 C19 O1 -179.80(16) . . . . ?
 C16 O3 C19 C18 0.8(2) . . . . ?
 C16 C15 C45 C46 -57.6(2) . . . . ?
 C16 C15 C45 C47 -176.91(16) . . . . ?
 C16 C15 C45 C48 63.0(2) . . . . ?
 C16 C17 C18 C19 -0.01(18) . . . . ?
 C16 C17 C18 C25 -179.8(3) . . . . ?
 C16 C17 C36 C5 178.35(19) . . . . ?
 C16 C17 C36 C13 -1.3(2) . . . . ?
 C17 C18 C19 O1 -179.97(15) . . . . ?
 C17 C18 C19 O3 -0.5(2) . . . . ?
 C17 C18 C25 C20 180.0(3) . . . . ?
 C17 C18 C25 C24 2.4(5) . . . . ?
 C18 C17 C36 C5 -4.1(4) . . . . ?
 C18 C17 C36 C13 176.21(19) . . . . ?
 C19 O1 C20 C21 178.84(16) . . . . ?
 C19 O1 C20 C25 0.12(18) . . . . ?
 C19 O3 C16 C15 177.62(16) . . . . ?
 C19 O3 C16 C17 -0.76(18) . . . . ?
 C19 C18 C25 C20 0.12(18) . . . . ?
 C19 C18 C25 C24 -177.4(2) . . . . ?
 C20 O1 C19 O3 -179.44(16) . . . . ?
 C20 O1 C19 C18 0.0(2) . . . . ?
 C20 C21 C22 C23 -0.9(2) . . . . ?
 C20 C21 C41 C42 -68.2(2) . . . . ?
 C20 C21 C41 C43 172.28(17) . . . . ?
 C20 C21 C41 C44 52.7(2) . . . . ?
 C21 C20 C25 C18 -178.80(17) . . . . ?
 C21 C20 C25 C24 -0.7(3) . . . . ?
 C21 C22 C23 N2 179.13(17) . . . . ?
 C21 C22 C23 C24 -1.0(3) . . . . ?
 C22 C21 C41 C42 109.80(19) . . . . ?
 C22 C21 C41 C43 -9.7(2) . . . . ?
 C22 C21 C41 C44 -129.29(19) . . . . ?
 C22 C23 C24 C8 -179.88(16) . . . . ?
 C22 C23 C24 C25 2.0(3) . . . . ?
 C23 N2 C9 C8 0.11(19) . . . . ?
 C23 N2 C9 C33 179.36(16) . . . . ?
 C23 N2 C10 C11 104.0(2) . . . . ?
 C23 C24 C25 C18 176.15(18) . . . . ?
 C23 C24 C25 C20 -1.2(2) . . . . ?
 C24 C8 C9 N2 -0.11(18) . . . . ?
 C24 C8 C9 C33 -179.34(17) . . . . ?
 C25 C18 C19 O1 -0.1(2) . . . . ?
 C25 C18 C19 O3 179.39(15) . . . . ?
 C25 C20 C21 C22 1.8(3) . . . . ?
 C25 C20 C21 C41 179.91(17) . . . . ?
 C26 O2 C27 C7 -0.56(18) . . . . ?
 C26 O2 C27 C28 178.73(15) . . . . ?
 C26 C6 C7 C8 178.7(2) . . . . ?
 C26 C6 C7 C27 -0.61(17) . . . . ?
 C26 C34 C35 C4 4.6(2) . . . . ?
 C26 C34 C37 C38 179.60(16) . . . . ?
 C26 C34 C37 C39 -61.7(2) . . . . ?
 C26 C34 C37 C40 59.3(2) . . . . ?
 C27 O2 C26 C6 0.13(18) . . . . ?
 C27 O2 C26 C34 179.47(15) . . . . ?
 C27 C7 C8 C9 -0.3(2) . . . . ?
 C27 C7 C8 C24 176.0(2) . . . . ?
 C27 C28 C29 C30 178.78(17) . . . . ?
 C27 C28 C29 C31 59.4(2) . . . . ?
 C27 C28 C29 C32 -62.7(2) . . . . ?
 C27 C28 C33 C9 -0.7(2) . . . . ?
 C29 C28 C33 C9 178.67(16) . . . . ?
 C33 C28 C29 C30 -0.5(2) . . . . ?
 C33 C28 C29 C31 -119.88(19) . . . . ?
 C33 C28 C29 C32 117.94(19) . . . . ?
 C35 C4 C5 C6 -5.0(3) . . . . ?
 C35 C4 C5 C36 172.64(16) . . . . ?
 C35 C34 C37 C38 -7.0(2) . . . . ?
 C35 C34 C37 C39 111.72(19) . . . . ?
 C35 C34 C37 C40 -127.31(18) . . . . ?
 C36 C5 C6 C7 7.3(4) . . . . ?
 C36 C5 C6 C26 -172.2(2) . . . . ?
 C36 C13 C14 C15 -1.9(3) . . . . ?
 C36 C17 C18 C19 -177.8(2) . . . . ?
 C36 C17 C18 C25 2.4(5) . . . . ?
 C37 C34 C35 C4 -169.37(16) . . . . ?
 C41 C21 C22 C23 -179.01(16) . . . . ?
 C45 C15 C16 O3 1.3(3) . . . . ?
 C45 C15 C16 C17 179.35(16) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
