data_1_a
_audit_creation_date               2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H31 N3 O2'
_chemical_formula_sum              'C24 H31 N3 O2'
_chemical_formula_weight           393.52
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     14.2557(2)
_cell_length_b                     15.2479(2)
_cell_length_c                     19.7955(3)
_cell_angle_alpha                  90
_cell_angle_beta                   98.2540(10)
_cell_angle_gamma                  90
_cell_volume                       4258.36(10)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9862
_cell_measurement_temperature      300(2)
_cell_measurement_theta_max        72.07
_cell_measurement_theta_min        3.67
_shelx_estimated_absorpt_T_max     0.952
_shelx_estimated_absorpt_T_min     0.836
_exptl_absorpt_coefficient_mu      0.621
_exptl_absorpt_correction_T_max    0.7536
_exptl_absorpt_correction_T_min    0.6005
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1136 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.7968. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.228
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'prism'
_exptl_crystal_F_000               1696
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0473
_diffrn_reflns_av_unetI/netI       0.0257
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              69988
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           72.373
_diffrn_reflns_theta_min           3.673
_diffrn_ambient_temperature        300.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6788
_reflns_number_total               8326
_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    'XL (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.247
_refine_diff_density_min           -0.213
_refine_diff_density_rms           0.031
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       527
_refine_ls_number_reflns           8326
_refine_ls_number_restraints       108
_refine_ls_R_factor_all            0.0586
_refine_ls_R_factor_gt             0.0465
_refine_ls_restrained_S_all        1.027
_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)+(0.0532P)²+1.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1149
_refine_ls_wR_factor_ref           0.1282
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 C00O, C01A, C01D, C01G, C01I, C011
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00M, C014, C018, C01E, C01H, C013
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00K, C017, C01F, C01M, C01K, C01B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00K, C01B, C01K, C01M, C01F, C017
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00V(H00V)
3.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00Q(H00C,H00D), C00R(H00G,H00H), C00T(H00E,H00F), C00W(H00L,
 H00O), C00Y(H00P,H00Q), C013(H01A,H01B), C014(H01C,H01D), C015(H01E,H01F),
 C016(H01G,H01H), C017(H01U,H01V), C018(H01I,H01J), C019(H01K,H01L), C01B(H01W,
 H01X), C01C(H01Y,H), C01E(H01O,H01P), C01F(H01Z,HA), C01H(H01R,H01S), C01J(H01,
 HB), C01K(H0AA,HC), C01L(H1AA,HD), C01M(H2AA,HE)
3.c Aromatic/amide H refined with riding coordinates:
 N009(H009), C00U(H00U), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C01A(H01M), C01D(H01N), C01G(H01Q), C01I(H01T)
;
_atom_sites_solution_hydrogens     mixed
_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
 O001 O 0.58537(8) 0.24180(9) 0.49776(5) 0.0590(3) Uani 1 1 d . . . . .
 O002 O 0.80283(8) 0.25186(9) 0.51706(6) 0.0658(4) Uani 1 1 d . . . . .
 O003 O 0.76249(8) 0.13377(10) 0.27168(6) 0.0675(4) Uani 1 1 d . . . . .
 N004 N 0.62735(8) 0.23889(8) 0.39036(5) 0.0395(3) Uani 1 1 d . . . . .
 N005 N 0.74412(8) 0.32223(9) 0.60385(6) 0.0434(3) Uani 1 1 d . . . . .
 N006 N 0.57754(8) 0.26774(9) 0.64836(6) 0.0456(3) Uani 1 1 d . . . . .
 O007 O 0.62051(9) 0.33694(11) 0.74829(6) 0.0735(4) Uani 1 1 d . . . . .
 N008 N 0.52655(9) 0.27322(9) 0.26313(6) 0.0476(3) Uani 1 1 d . . . . .
 N009 N 0.81032(9) 0.18659(9) 0.37653(6) 0.0487(3) Uani 1 1 d . . . . .
 H009 H 0.794226 0.215012 0.410601 0.058 Uiso 1 1 calc R . . . .
 N00A N 0.82229(10) 0.46133(9) 0.67985(7) 0.0530(3) Uani 1 1 d . . . . .
 C00B C 0.57652(10) 0.20369(10) 0.26939(7) 0.0408(3) Uani 1 1 d . . . . .
 C00C C 0.63926(10) 0.17632(9) 0.33600(6) 0.0382(3) Uani 1 1 d . . . . .
 C00D C 0.74307(10) 0.31621(10) 0.67742(7) 0.0402(3) Uani 1 1 d . . . . .
 C00E C 0.79299(10) 0.39763(10) 0.71246(7) 0.0428(3) Uani 1 1 d . . . . .
 C00F C 0.74416(10) 0.16532(10) 0.32470(7) 0.0423(3) Uani 1 1 d . . . . .
 C00G C 0.64024(10) 0.30881(11) 0.69449(7) 0.0442(3) Uani 1 1 d . . . . .
 C00H C 0.81465(10) 0.40473(10) 0.78912(7) 0.0439(3) Uani 1 1 d . . . . .
 C00I C 0.60990(11) 0.33094(10) 0.37379(7) 0.0440(3) Uani 1 1 d . . . . .
 H00I H 0.595293 0.360821 0.414858 0.053 Uiso 1 1 calc R . . . .
 C00J C 0.73207(12) 0.40767(11) 0.57085(7) 0.0502(4) Uani 1 1 d . . . . .
 H00J H 0.740125 0.400432 0.522829 0.060 Uiso 1 1 calc R . . . .
 C00K C 0.47789(10) 0.25834(10) 0.65829(7) 0.0447(3) Uani 1 1 d . U . . .
 H00K H 0.463247 0.306097 0.688224 0.054 Uiso 1 1 calc R . . . .
 C00L C 0.60809(10) 0.20170(11) 0.44912(7) 0.0449(3) Uani 1 1 d . . . . .
 C00M C 0.90986(10) 0.16276(11) 0.37694(7) 0.0468(3) Uani 1 1 d . U . . .
 H00M H 0.922741 0.161825 0.329625 0.056 Uiso 1 1 calc R . . . .
 C00N C 0.52158(11) 0.33357(10) 0.32028(8) 0.0489(4) Uani 1 1 d . . . . .
 H00N H 0.467852 0.315246 0.342746 0.059 Uiso 1 1 calc R . . . .
 C00O C 0.57247(10) 0.14795(12) 0.20630(7) 0.0486(4) Uani 1 1 d . U . . .
 C00P C 0.60740(12) 0.08879(10) 0.36636(8) 0.0507(4) Uani 1 1 d . . . . .
 H00A H 0.541732 0.075936 0.348973 0.061 Uiso 1 1 calc R . . . .
 H00B H 0.646608 0.040345 0.355325 0.061 Uiso 1 1 calc R . . . .
 C00Q C 0.69485(12) 0.37671(11) 0.35042(9) 0.0528(4) Uani 1 1 d . . . . .
 H00C H 0.747003 0.378089 0.387727 0.063 Uiso 1 1 calc R . . . .
 H00D H 0.715262 0.344025 0.313086 0.063 Uiso 1 1 calc R . . . .
 C00R C 0.79709(11) 0.22838(11) 0.69640(8) 0.0506(4) Uani 1 1 d . . . . .
 H00G H 0.858487 0.239843 0.722951 0.061 Uiso 1 1 calc R . . . .
 H00H H 0.760969 0.191060 0.722860 0.061 Uiso 1 1 calc R . . . .
 C00S C 0.78660(10) 0.25423(11) 0.57597(8) 0.0498(4) Uani 1 1 d . . . . .
 C00T C 0.62007(13) 0.10469(11) 0.44314(8) 0.0541(4) Uani 1 1 d . . . . .
 H00E H 0.572524 0.073357 0.464111 0.065 Uiso 1 1 calc R . . . .
 H00F H 0.682509 0.086368 0.464480 0.065 Uiso 1 1 calc R . . . .
 C00U C 0.86800(13) 0.42649(13) 0.92991(8) 0.0588(4) Uani 1 1 d . . . . .
 H00U H 0.885633 0.433633 0.976664 0.071 Uiso 1 1 calc R . . . .
 C00V C 0.81324(13) 0.46385(12) 0.60537(8) 0.0570(4) Uani 1 1 d . . . . .
 H00V H 0.871982 0.439914 0.592520 0.068 Uiso 1 1 calc R . . . .
 C00W C 0.63499(12) 0.44796(12) 0.57343(8) 0.0567(4) Uani 1 1 d . . . . .
 H00L H 0.586731 0.412685 0.546537 0.068 Uiso 1 1 calc R . . . .
 H00O H 0.621994 0.448477 0.620198 0.068 Uiso 1 1 calc R . . . .
 C00X C 0.81199(14) 0.33568(12) 0.83401(8) 0.0579(4) Uani 1 1 d . . . . .
 H00X H 0.791106 0.280997 0.817299 0.069 Uiso 1 1 calc R . . . .
 C00Y C 0.80868(14) 0.18487(12) 0.62899(9) 0.0621(4) Uani 1 1 d . . . . .
 H00P H 0.872980 0.163655 0.629834 0.075 Uiso 1 1 calc R . . . .
 H00Q H 0.765341 0.135841 0.619937 0.075 Uiso 1 1 calc R . . . .
 C00Z C 0.84428(13) 0.48573(11) 0.81673(8) 0.0557(4) Uani 1 1 d . . . . .
 H00Z H 0.846937 0.533523 0.787878 0.067 Uiso 1 1 calc R . . . .
 C010 C 0.86984(14) 0.49639(12) 0.88633(9) 0.0624(5) Uani 1 1 d . . . . .
 H010 H 0.888429 0.551335 0.903763 0.075 Uiso 1 1 calc R . . . .
 C011 C 0.57074(15) 0.05736(13) 0.20670(9) 0.0678(5) Uani 1 1 d . U . . .
 H011 H 0.571577 0.027982 0.247954 0.081 Uiso 1 1 calc R . . . .
 C012 C 0.83995(15) 0.34652(13) 0.90361(8) 0.0641(5) Uani 1 1 d . . . . .
 H012 H 0.839538 0.298634 0.932660 0.077 Uiso 1 1 calc R . . . .
 C013 C 0.92813(13) 0.07189(13) 0.40665(10) 0.0630(4) Uani 1 1 d . U . . .
 H01A H 0.888613 0.029844 0.378924 0.076 Uiso 1 1 calc R . . . .
 H01B H 0.911040 0.070402 0.452337 0.076 Uiso 1 1 calc R . . . .
 C014 C 0.97476(12) 0.22973(14) 0.41596(10) 0.0647(5) Uani 1 1 d . U . . .
 H01C H 0.958697 0.235764 0.461713 0.078 Uiso 1 1 calc R . . . .
 H01D H 0.965436 0.286227 0.393476 0.078 Uiso 1 1 calc R . . . .
 C015 C 0.50015(14) 0.42609(12) 0.29236(11) 0.0653(5) Uani 1 1 d . . . . .
 H01E H 0.449932 0.423114 0.253778 0.078 Uiso 1 1 calc R . . . .
 H01F H 0.477721 0.461727 0.327352 0.078 Uiso 1 1 calc R . . . .
 C016 C 0.66932(15) 0.46996(12) 0.32714(11) 0.0684(5) Uani 1 1 d . . . . .
 H01G H 0.653032 0.503829 0.365277 0.082 Uiso 1 1 calc R . . . .
 H01H H 0.723536 0.497519 0.311354 0.082 Uiso 1 1 calc R . . . .
 C017 C 0.46010(14) 0.17321(14) 0.69274(11) 0.0697(5) Uani 1 1 d . U . . .
 H01U H 0.499067 0.170594 0.737093 0.084 Uiso 1 1 calc R . . . .
 H01V H 0.477744 0.124602 0.665565 0.084 Uiso 1 1 calc R . . . .
 C018 C 1.07869(13) 0.20280(16) 0.42016(11) 0.0745(6) Uani 1 1 d . U . . .
 H01I H 1.096910 0.204006 0.374808 0.089 Uiso 1 1 calc R . . . .
 H01J H 1.118030 0.244621 0.448253 0.089 Uiso 1 1 calc R . . . .
 C019 C 0.58629(15) 0.46946(13) 0.27001(11) 0.0705(5) Uani 1 1 d . . . . .
 H01K H 0.603968 0.438234 0.231052 0.085 Uiso 1 1 calc R . . . .
 H01L H 0.570677 0.529280 0.255976 0.085 Uiso 1 1 calc R . . . .
 C01A C 0.56742(14) 0.18925(16) 0.14393(9) 0.0700(5) Uani 1 1 d . U . . .
 H01M H 0.565604 0.250152 0.141518 0.084 Uiso 1 1 calc R . . . .
 C01B C 0.41368(13) 0.26811(18) 0.59148(10) 0.0791(6) Uani 1 1 d . U . . .
 H01W H 0.429444 0.223877 0.559731 0.095 Uiso 1 1 calc R . . . .
 H01X H 0.423432 0.325274 0.572134 0.095 Uiso 1 1 calc R . . . .
 C01C C 0.63117(17) 0.54118(15) 0.54574(11) 0.0780(6) Uani 1 1 d . . . . .
 H01Y H 0.639010 0.540248 0.497869 0.094 Uiso 1 1 calc R . . . .
 H H 0.569832 0.566796 0.549423 0.094 Uiso 1 1 calc R . . . .
 C01D C 0.56503(17) 0.1394(2) 0.08394(10) 0.0888(7) Uani 1 1 d . U . . .
 H01N H 0.562558 0.167619 0.042079 0.107 Uiso 1 1 calc R . . . .
 C01E C 1.09564(14) 0.11212(18) 0.45003(12) 0.0861(7) Uani 1 1 d . U . . .
 H01O H 1.161348 0.095764 0.449775 0.103 Uiso 1 1 calc R . . . .
 H01P H 1.083524 0.112190 0.497008 0.103 Uiso 1 1 calc R . . . .
 C01F C 0.35581(15) 0.16485(15) 0.70155(13) 0.0797(6) Uani 1 1 d . U . . .
 H01Z H 0.345341 0.108283 0.721610 0.096 Uiso 1 1 calc R . . . .
 HA H 0.340073 0.209978 0.732581 0.096 Uiso 1 1 calc R . . . .
 C01G C 0.56631(15) 0.0495(2) 0.08661(11) 0.0848(7) Uani 1 1 d . U . . .
 H01Q H 0.566169 0.016768 0.046968 0.102 Uiso 1 1 calc R . . . .
 C01H C 1.03190(15) 0.04602(16) 0.40951(12) 0.0821(6) Uani 1 1 d . U . . .
 H01R H 1.042057 -0.011347 0.430456 0.098 Uiso 1 1 calc R . . . .
 H01S H 1.047639 0.042454 0.363517 0.098 Uiso 1 1 calc R . . . .
 C01I C 0.56778(16) 0.00939(17) 0.14714(11) 0.0815(6) Uani 1 1 d . U . . .
 H01T H 0.566801 -0.051541 0.149031 0.098 Uiso 1 1 calc R . . . .
 C01J C 0.80584(18) 0.55871(14) 0.58147(11) 0.0791(6) Uani 1 1 d . . . . .
 H01 H 0.853141 0.593547 0.609686 0.095 Uiso 1 1 calc R . . . .
 HB H 0.818924 0.561919 0.534778 0.095 Uiso 1 1 calc R . . . .
 C01K C 0.30963(13) 0.2584(2) 0.60108(12) 0.0922(8) Uani 1 1 d . U . . .
 H0AA H 0.291901 0.306703 0.628548 0.111 Uiso 1 1 calc R . . . .
 HC H 0.270139 0.261086 0.556937 0.111 Uiso 1 1 calc R . . . .
 C01L C 0.7085(2) 0.59643(14) 0.58519(12) 0.0875(7) Uani 1 1 d . . . . .
 H1AA H 0.698455 0.599744 0.632558 0.105 Uiso 1 1 calc R . . . .
 HD H 0.705160 0.655490 0.566799 0.105 Uiso 1 1 calc R . . . .
 C01M C 0.29258(15) 0.17346(17) 0.63519(14) 0.0880(7) Uani 1 1 d . U . . .
 H2AA H 0.226967 0.170552 0.642873 0.106 Uiso 1 1 calc R . . . .
 HE H 0.304032 0.125113 0.605587 0.106 Uiso 1 1 calc R . . . .
 H006 H 0.5910(13) 0.2571(11) 0.6079(10) 0.052(5) Uiso 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
 O001 C00L 1.2229(18) . ?
 O002 C00S 1.2215(19) . ?
 O003 C00F 1.2165(17) . ?
 N004 C00C 1.4661(17) . ?
 N004 C00I 1.4547(19) . ?
 N004 C00L 1.3571(18) . ?
 N005 C00D 1.4616(17) . ?
 N005 C00J 1.456(2) . ?
 N005 C00S 1.3573(19) . ?
 N006 C00G 1.3381(19) . ?
 N006 C00K 1.4687(18) . ?
 N006 H006 0.866(19) . ?
 O007 C00G 1.2180(18) . ?
 N008 C00B 1.2734(19) . ?
 N008 C00N 1.468(2) . ?
 N009 H009 0.8600 . ?
 N009 C00F 1.3303(19) . ?
 N009 C00M 1.4638(19) . ?
 N00A C00E 1.270(2) . ?
 N00A C00V 1.462(2) . ?
 C00B C00C 1.5409(18) . ?
 C00B C00O 1.505(2) . ?
 C00C C00F 1.552(2) . ?
 C00C C00P 1.558(2) . ?
 C00D C00E 1.545(2) . ?
 C00D C00G 1.555(2) . ?
 C00D C00R 1.563(2) . ?
 C00E C00H 1.5086(19) . ?
 C00H C00X 1.382(2) . ?
 C00H C00Z 1.391(2) . ?
 C00I H00I 0.9800 . ?
 C00I C00N 1.525(2) . ?
 C00I C00Q 1.526(2) . ?
 C00J H00J 0.9800 . ?
 C00J C00V 1.521(2) . ?
 C00J C00W 1.522(2) . ?
 C00K H00K 0.9800 . ?
 C00K C017 1.505(2) . ?
 C00K C01B 1.504(2) . ?
 C00L C00T 1.496(2) . ?
 C00M H00M 0.9800 . ?
 C00M C013 1.513(2) . ?
 C00M C014 1.513(2) . ?
 C00N H00N 0.9800 . ?
 C00N C015 1.530(2) . ?
 C00O C011 1.382(3) . ?
 C00O C01A 1.379(2) . ?
 C00P H00A 0.9700 . ?
 C00P H00B 0.9700 . ?
 C00P C00T 1.524(2) . ?
 C00Q H00C 0.9700 . ?
 C00Q H00D 0.9700 . ?
 C00Q C016 1.523(2) . ?
 C00R H00G 0.9700 . ?
 C00R H00H 0.9700 . ?
 C00R C00Y 1.520(2) . ?
 C00S C00Y 1.491(3) . ?
 C00T H00E 0.9700 . ?
 C00T H00F 0.9700 . ?
 C00U H00U 0.9300 . ?
 C00U C010 1.374(3) . ?
 C00U C012 1.363(3) . ?
 C00V H00V 0.9800 . ?
 C00V C01J 1.521(3) . ?
 C00W H00L 0.9700 . ?
 C00W H00O 0.9700 . ?
 C00W C01C 1.522(3) . ?
 C00X H00X 0.9300 . ?
 C00X C012 1.388(2) . ?
 C00Y H00P 0.9700 . ?
 C00Y H00Q 0.9700 . ?
 C00Z H00Z 0.9300 . ?
 C00Z C010 1.383(2) . ?
 C010 H010 0.9300 . ?
 C011 H011 0.9300 . ?
 C011 C01I 1.383(3) . ?
 C012 H012 0.9300 . ?
 C013 H01A 0.9700 . ?
 C013 H01B 0.9700 . ?
 C013 C01H 1.524(3) . ?
 C014 H01C 0.9700 . ?
 C014 H01D 0.9700 . ?
 C014 C018 1.528(3) . ?
 C015 H01E 0.9700 . ?
 C015 H01F 0.9700 . ?
 C015 C019 1.516(3) . ?
 C016 H01G 0.9700 . ?
 C016 H01H 0.9700 . ?
 C016 C019 1.515(3) . ?
 C017 H01U 0.9700 . ?
 C017 H01V 0.9700 . ?
 C017 C01F 1.527(3) . ?
 C018 H01I 0.9700 . ?
 C018 H01J 0.9700 . ?
 C018 C01E 1.509(3) . ?
 C019 H01K 0.9700 . ?
 C019 H01L 0.9700 . ?
 C01A H01M 0.9300 . ?
 C01A C01D 1.406(3) . ?
 C01B H01W 0.9700 . ?
 C01B H01X 0.9700 . ?
 C01B C01K 1.529(3) . ?
 C01C H01Y 0.9700 . ?
 C01C H 0.9700 . ?
 C01C C01L 1.512(4) . ?
 C01D H01N 0.9300 . ?
 C01D C01G 1.371(4) . ?
 C01E H01O 0.9700 . ?
 C01E H01P 0.9700 . ?
 C01E C01H 1.508(3) . ?
 C01F H01Z 0.9700 . ?
 C01F HA 0.9700 . ?
 C01F C01M 1.488(3) . ?
 C01G H01Q 0.9300 . ?
 C01G C01I 1.343(3) . ?
 C01H H01R 0.9700 . ?
 C01H H01S 0.9700 . ?
 C01I H01T 0.9300 . ?
 C01J H01 0.9700 . ?
 C01J HB 0.9700 . ?
 C01J C01L 1.514(3) . ?
 C01K H0AA 0.9700 . ?
 C01K HC 0.9700 . ?
 C01K C01M 1.497(3) . ?
 C01L H1AA 0.9700 . ?
 C01L HD 0.9700 . ?
 C01M H2AA 0.9700 . ?
 C01M HE 0.9700 . ?

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
 C00I N004 C00C 119.77(11) . . ?
 C00L N004 C00C 114.59(12) . . ?
 C00L N004 C00I 123.19(12) . . ?
 C00J N005 C00D 119.06(12) . . ?
 C00S N005 C00D 115.22(12) . . ?
 C00S N005 C00J 122.12(13) . . ?
 C00G N006 C00K 121.23(13) . . ?
 C00G N006 H006 120.2(12) . . ?
 C00K N006 H006 117.0(12) . . ?
 C00B N008 C00N 122.36(12) . . ?
 C00F N009 H009 119.2 . . ?
 C00F N009 C00M 121.54(12) . . ?
 C00M N009 H009 119.2 . . ?
 C00E N00A C00V 123.02(14) . . ?
 N008 C00B C00C 123.83(13) . . ?
 N008 C00B C00O 115.80(13) . . ?
 C00O C00B C00C 120.37(12) . . ?
 N004 C00C C00B 109.74(11) . . ?
 N004 C00C C00F 113.05(11) . . ?
 N004 C00C C00P 101.74(11) . . ?
 C00B C00C C00F 111.02(11) . . ?
 C00B C00C C00P 113.37(12) . . ?
 C00F C00C C00P 107.65(12) . . ?
 N005 C00D C00E 109.07(12) . . ?
 N005 C00D C00G 111.46(11) . . ?
 N005 C00D C00R 102.59(11) . . ?
 C00E C00D C00G 110.41(11) . . ?
 C00E C00D C00R 113.65(11) . . ?
 C00G C00D C00R 109.44(12) . . ?
 N00A C00E C00D 123.40(13) . . ?
 N00A C00E C00H 114.95(13) . . ?
 C00H C00E C00D 121.58(13) . . ?
 O003 C00F N009 123.06(14) . . ?
 O003 C00F C00C 119.85(13) . . ?
 N009 C00F C00C 116.96(12) . . ?
 N006 C00G C00D 116.36(12) . . ?
 O007 C00G N006 123.09(14) . . ?
 O007 C00G C00D 120.51(13) . . ?
 C00X C00H C00E 124.87(14) . . ?
 C00X C00H C00Z 117.30(14) . . ?
 C00Z C00H C00E 117.74(14) . . ?
 N004 C00I H00I 108.1 . . ?
 N004 C00I C00N 106.22(12) . . ?
 N004 C00I C00Q 113.09(12) . . ?
 C00N C00I H00I 108.1 . . ?
 C00N C00I C00Q 112.91(13) . . ?
 C00Q C00I H00I 108.1 . . ?
 N005 C00J H00J 108.2 . . ?
 N005 C00J C00V 105.62(12) . . ?
 N005 C00J C00W 113.29(13) . . ?
 C00V C00J H00J 108.2 . . ?
 C00V C00J C00W 113.23(15) . . ?
 C00W C00J H00J 108.2 . . ?
 N006 C00K H00K 107.6 . . ?
 N006 C00K C017 111.96(13) . . ?
 N006 C00K C01B 110.54(13) . . ?
 C017 C00K H00K 107.6 . . ?
 C01B C00K H00K 107.6 . . ?
 C01B C00K C017 111.29(16) . . ?
 O001 C00L N004 125.09(15) . . ?
 O001 C00L C00T 127.09(14) . . ?
 N004 C00L C00T 107.81(12) . . ?
 N009 C00M H00M 108.2 . . ?
 N009 C00M C013 110.00(14) . . ?
 N009 C00M C014 110.88(13) . . ?
 C013 C00M H00M 108.2 . . ?
 C013 C00M C014 111.16(14) . . ?
 C014 C00M H00M 108.2 . . ?
 N008 C00N C00I 113.10(12) . . ?
 N008 C00N H00N 107.4 . . ?
 N008 C00N C015 109.21(14) . . ?
 C00I C00N H00N 107.4 . . ?
 C00I C00N C015 112.17(14) . . ?
 C015 C00N H00N 107.4 . . ?
 C011 C00O C00B 123.95(15) . . ?
 C01A C00O C00B 118.43(17) . . ?
 C01A C00O C011 117.59(17) . . ?
 C00C C00P H00A 110.9 . . ?
 C00C C00P H00B 110.9 . . ?
 H00A C00P H00B 108.9 . . ?
 C00T C00P C00C 104.43(12) . . ?
 C00T C00P H00A 110.9 . . ?
 C00T C00P H00B 110.9 . . ?
 C00I C00Q H00C 109.5 . . ?
 C00I C00Q H00D 109.5 . . ?
 H00C C00Q H00D 108.1 . . ?
 C016 C00Q C00I 110.68(14) . . ?
 C016 C00Q H00C 109.5 . . ?
 C016 C00Q H00D 109.5 . . ?
 C00D C00R H00G 110.5 . . ?
 C00D C00R H00H 110.5 . . ?
 H00G C00R H00H 108.7 . . ?
 C00Y C00R C00D 105.95(13) . . ?
 C00Y C00R H00G 110.5 . . ?
 C00Y C00R H00H 110.5 . . ?
 O002 C00S N005 124.58(16) . . ?
 O002 C00S C00Y 126.94(15) . . ?
 N005 C00S C00Y 108.48(13) . . ?
 C00L C00T C00P 103.76(12) . . ?
 C00L C00T H00E 111.0 . . ?
 C00L C00T H00F 111.0 . . ?
 C00P C00T H00E 111.0 . . ?
 C00P C00T H00F 111.0 . . ?
 H00E C00T H00F 109.0 . . ?
 C010 C00U H00U 120.5 . . ?
 C012 C00U H00U 120.5 . . ?
 C012 C00U C010 119.02(15) . . ?
 N00A C00V C00J 112.94(13) . . ?
 N00A C00V H00V 107.3 . . ?
 N00A C00V C01J 109.32(15) . . ?
 C00J C00V H00V 107.3 . . ?
 C00J C00V C01J 112.43(16) . . ?
 C01J C00V H00V 107.3 . . ?
 C00J C00W H00L 109.5 . . ?
 C00J C00W H00O 109.5 . . ?
 H00L C00W H00O 108.1 . . ?
 C01C C00W C00J 110.54(16) . . ?
 C01C C00W H00L 109.5 . . ?
 C01C C00W H00O 109.5 . . ?
 C00H C00X H00X 119.4 . . ?
 C00H C00X C012 121.13(16) . . ?
 C012 C00X H00X 119.4 . . ?
 C00R C00Y H00P 110.6 . . ?
 C00R C00Y H00Q 110.6 . . ?
 C00S C00Y C00R 105.64(14) . . ?
 C00S C00Y H00P 110.6 . . ?
 C00S C00Y H00Q 110.6 . . ?
 H00P C00Y H00Q 108.7 . . ?
 C00H C00Z H00Z 119.4 . . ?
 C010 C00Z C00H 121.14(16) . . ?
 C010 C00Z H00Z 119.4 . . ?
 C00U C010 C00Z 120.54(16) . . ?
 C00U C010 H010 119.7 . . ?
 C00Z C010 H010 119.7 . . ?
 C00O C011 H011 119.3 . . ?
 C00O C011 C01I 121.5(2) . . ?
 C01I C011 H011 119.3 . . ?
 C00U C012 C00X 120.82(17) . . ?
 C00U C012 H012 119.6 . . ?
 C00X C012 H012 119.6 . . ?
 C00M C013 H01A 109.4 . . ?
 C00M C013 H01B 109.4 . . ?
 C00M C013 C01H 111.30(17) . . ?
 H01A C013 H01B 108.0 . . ?
 C01H C013 H01A 109.4 . . ?
 C01H C013 H01B 109.4 . . ?
 C00M C014 H01C 109.4 . . ?
 C00M C014 H01D 109.4 . . ?
 C00M C014 C018 111.31(16) . . ?
 H01C C014 H01D 108.0 . . ?
 C018 C014 H01C 109.4 . . ?
 C018 C014 H01D 109.4 . . ?
 C00N C015 H01E 109.1 . . ?
 C00N C015 H01F 109.1 . . ?
 H01E C015 H01F 107.9 . . ?
 C019 C015 C00N 112.31(15) . . ?
 C019 C015 H01E 109.1 . . ?
 C019 C015 H01F 109.1 . . ?
 C00Q C016 H01G 109.6 . . ?
 C00Q C016 H01H 109.6 . . ?
 H01G C016 H01H 108.1 . . ?
 C019 C016 C00Q 110.39(15) . . ?
 C019 C016 H01G 109.6 . . ?
 C019 C016 H01H 109.6 . . ?
 C00K C017 H01U 109.5 . . ?
 C00K C017 H01V 109.5 . . ?
 C00K C017 C01F 110.73(15) . . ?
 H01U C017 H01V 108.1 . . ?
 C01F C017 H01U 109.5 . . ?
 C01F C017 H01V 109.5 . . ?
 C014 C018 H01I 109.3 . . ?
 C014 C018 H01J 109.3 . . ?
 H01I C018 H01J 108.0 . . ?
 C01E C018 C014 111.53(17) . . ?
 C01E C018 H01I 109.3 . . ?
 C01E C018 H01J 109.3 . . ?
 C015 C019 H01K 109.4 . . ?
 C015 C019 H01L 109.4 . . ?
 C016 C019 C015 111.30(16) . . ?
 C016 C019 H01K 109.4 . . ?
 C016 C019 H01L 109.4 . . ?
 H01K C019 H01L 108.0 . . ?
 C00O C01A H01M 120.0 . . ?
 C00O C01A C01D 120.1(2) . . ?
 C01D C01A H01M 120.0 . . ?
 C00K C01B H01W 109.4 . . ?
 C00K C01B H01X 109.4 . . ?
 C00K C01B C01K 111.09(16) . . ?
 H01W C01B H01X 108.0 . . ?
 C01K C01B H01W 109.4 . . ?
 C01K C01B H01X 109.4 . . ?
 C00W C01C H01Y 109.6 . . ?
 C00W C01C H 109.6 . . ?
 H01Y C01C H 108.1 . . ?
 C01L C01C C00W 110.40(16) . . ?
 C01L C01C H01Y 109.6 . . ?
 C01L C01C H 109.6 . . ?
 C01A C01D H01N 119.7 . . ?
 C01G C01D C01A 120.6(2) . . ?
 C01G C01D H01N 119.7 . . ?
 C018 C01E H01O 109.5 . . ?
 C018 C01E H01P 109.5 . . ?
 H01O C01E H01P 108.1 . . ?
 C01H C01E C018 110.69(17) . . ?
 C01H C01E H01O 109.5 . . ?
 C01H C01E H01P 109.5 . . ?
 C017 C01F H01Z 109.3 . . ?
 C017 C01F HA 109.3 . . ?
 H01Z C01F HA 108.0 . . ?
 C01M C01F C017 111.60(19) . . ?
 C01M C01F H01Z 109.3 . . ?
 C01M C01F HA 109.3 . . ?
 C01D C01G H01Q 120.4 . . ?
 C01I C01G C01D 119.2(2) . . ?
 C01I C01G H01Q 120.4 . . ?
 C013 C01H H01R 109.5 . . ?
 C013 C01H H01S 109.5 . . ?
 C01E C01H C013 110.75(19) . . ?
 C01E C01H H01R 109.5 . . ?
 C01E C01H H01S 109.5 . . ?
 H01R C01H H01S 108.1 . . ?
 C011 C01I H01T 119.5 . . ?
 C01G C01I C011 120.9(2) . . ?
 C01G C01I H01T 119.5 . . ?
 C00V C01J H01 109.3 . . ?
 C00V C01J HB 109.3 . . ?
 H01 C01J HB 107.9 . . ?
 C01L C01J C00V 111.68(17) . . ?
 C01L C01J H01 109.3 . . ?
 C01L C01J HB 109.3 . . ?
 C01B C01K H0AA 109.4 . . ?
 C01B C01K HC 109.4 . . ?
 H0AA C01K HC 108.0 . . ?
 C01M C01K C01B 111.3(2) . . ?
 C01M C01K H0AA 109.4 . . ?
 C01M C01K HC 109.4 . . ?
 C01C C01L C01J 111.63(19) . . ?
 C01C C01L H1AA 109.3 . . ?
 C01C C01L HD 109.3 . . ?
 C01J C01L H1AA 109.3 . . ?
 C01J C01L HD 109.3 . . ?
 H1AA C01L HD 108.0 . . ?
 C01F C01M C01K 110.95(18) . . ?
 C01F C01M H2AA 109.4 . . ?
 C01F C01M HE 109.4 . . ?
 C01K C01M H2AA 109.4 . . ?
 C01K C01M HE 109.4 . . ?
 H2AA C01M HE 108.0 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
