data_e_l_2_sq
_audit_creation_date              2018-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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          'C62 H78 N6 O5'
_chemical_formula_sum             'C62 H78 N6 O5'
_chemical_formula_weight          987.30
_chemical_absolute_configuration  ad
_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       'orthorhombic'
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                    12.6557(2)
_cell_length_b                    17.4453(3)
_cell_length_c                    29.2029(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6447.47(18)
_cell_formula_units_Z             4
_cell_measurement_temperature   100.00(10) 
_cell_measurement_reflns_used   27848
_cell_measurement_theta_min     4.6020
_cell_measurement_theta_max     73.4600
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.508
_exptl_absorpt_correction_T_min                   0.68705
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colorless?
_exptl_crystal_density_diffrn     1.017
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              2128
_exptl_crystal_size_max           0.29
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.25
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0617
_diffrn_reflns_av_unetI/netI      0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_number             60833
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          73.768
_diffrn_reflns_theta_min          3.807
_diffrn_ambient_temperature       100.00(10)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage          0.809
_reflns_Friedel_fraction_full     1.000
_reflns_Friedel_fraction_max      0.981
_reflns_number_gt                 11907
_reflns_number_total              12883
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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        ?
_computing_data_reduction         ?
_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     ?
_refine_diff_density_max          0.209
_refine_diff_density_min          -0.163
_refine_diff_density_rms          0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 4787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.95(9)
_refine_ls_extinction_coef        0.00024(7)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      667
_refine_ls_number_reflns          12883
_refine_ls_number_restraints      7
_refine_ls_R_factor_all           0.0461
_refine_ls_R_factor_gt            0.0423
_refine_ls_restrained_S_all       1.035
_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)+(0.0579P)²+0.7029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1084
_refine_ls_wR_factor_ref          0.1116
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C3, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C14: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
4.a Ternary CH refined with riding coordinates:
 C3*(H3*), C21(H21), C3'(H3'), C5'(H5'), C5*(H5*), C16'(H16'), C16*(H16*), C15*
 (H15*), C15'(H15'), C16(H16), C20*(H20*), C20(H20), C20'(H20'), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C6'(H6'A,H6'B), C21*(H21A,H21B), C6*(H6*A,H6*B), C14*(H14A,H14B), C14'(H14C,
 H14D), C21'(H21C,H21D), C19*(H19A,H19B), C19'(H19C,H19D), C19(H19E,H19F),
 C6(H6A,H6B), C5(H5A,H5B), C15(H15A,H15B), C17(H17A,H17B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 N1*(H1*), N1'(H1'), C12(H12), C9*(H9*), C12*(H12*), C9(H9), C10*(H10*),
 C12'(H12'), C9'(H9'), C11*(H11*), C11'(H11'), C10'(H10')
4.d Idealised Me refined as rotating group:
 C23*(H23A,H23B,H23C), C24*(H24A,H24B,H24C), C24'(H24D,H24E,H24F), C18(H18A,
 H18B,H18C), C23'(H23D,H23E,H23F), C18*(H18D,H18E,H18F), C22(H22A,H22B,H22C),
 C18'(H18G,H18H,H18I)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.190  0.750       761       145 ' '
   2  0.500  0.448  0.250       761       144 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

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 0.72786(16) 0.42108(9) 0.54010(7) 0.0388(4) Uani 1 1 d . . . . .
 O1' O 0.37564(16) 0.93607(10) 0.68462(6) 0.0405(4) Uani 1 1 d . . . . .
 O2' O 0.54780(17) 0.96510(10) 0.69260(7) 0.0422(5) Uani 1 1 d . . . . .
 O2* O 0.85675(15) 0.49545(10) 0.56827(7) 0.0396(4) Uani 1 1 d . . . . .
 O1 O 0.16617(15) 0.72886(11) 0.65138(7) 0.0423(4) Uani 1 1 d . . . . .
 N1* N 0.59633(16) 0.51439(11) 0.63781(7) 0.0285(4) Uani 1 1 d . . . . .
 H1* H 0.5523 0.4785 0.6445 0.034 Uiso 1 1 calc R . . . .
 N1 N 0.42694(16) 0.51663(10) 0.57097(7) 0.0269(4) Uani 1 1 d . . . . .
 N1' N 0.47224(18) 0.82888(11) 0.59377(7) 0.0315(4) Uani 1 1 d . . . . .
 H1' H 0.4168 0.8315 0.5768 0.038 Uiso 1 1 calc R . . . .
 N4' N 0.60672(19) 0.79679(12) 0.78580(7) 0.0358(5) Uani 1 1 d . . . . .
 N4* N 0.7955(2) 0.67438(12) 0.48038(7) 0.0390(5) Uani 1 1 d . . . . .
 C13 C 0.37220(19) 0.57617(13) 0.59146(7) 0.0270(5) Uani 1 1 d . . . . .
 C11 C 0.33770(19) 0.69310(13) 0.63104(8) 0.0278(5) Uani 1 1 d . . . . .
 C2' C 0.4760(2) 0.79563(12) 0.63702(8) 0.0280(5) Uani 1 1 d . . . . .
 C12 C 0.4092(2) 0.64421(12) 0.61092(7) 0.0269(5) Uani 1 1 d . . . . .
 H12 H 0.4808 0.6562 0.6103 0.032 Uiso 1 1 calc R . . . .
 C3* C 0.53851(19) 0.51980(12) 0.55707(8) 0.0270(5) Uani 1 1 d . . . . .
 H3* H 0.5607 0.4668 0.5513 0.032 Uiso 1 1 calc R . . . .
 C2* C 0.60603(19) 0.54921(12) 0.59551(8) 0.0263(4) Uani 1 1 d . . . . .
 C8 C 0.2649(2) 0.55593(13) 0.59201(8) 0.0307(5) Uani 1 1 d . . . . .
 C8' C 0.6383(2) 0.84166(13) 0.61898(8) 0.0332(5) Uani 1 1 d . . . . .
 C13' C 0.5694(2) 0.85675(13) 0.58226(8) 0.0356(6) Uani 1 1 d . . . . .
 C7 C 0.2554(2) 0.48232(14) 0.57126(9) 0.0337(5) Uani 1 1 d . . . . .
 C7' C 0.5778(2) 0.80194(13) 0.65351(8) 0.0306(5) Uani 1 1 d . . . . .
 C22' C 0.4597(2) 0.92273(13) 0.70131(8) 0.0343(6) Uani 1 1 d . . . . .
 C7* C 0.68490(19) 0.60369(13) 0.59711(8) 0.0283(5) Uani 1 1 d . . . . .
 C9* C 0.8085(2) 0.64022(15) 0.66474(9) 0.0351(5) Uani 1 1 d . . . . .
 H9* H 0.8478 0.6768 0.6491 0.042 Uiso 1 1 calc R . . . .
 C2 C 0.3555(2) 0.45951(13) 0.55856(8) 0.0292(5) Uani 1 1 d . . . . .
 C21 C 0.3410(2) 0.31451(14) 0.55735(9) 0.0357(5) Uani 1 1 d . . . . .
 H21 H 0.3503 0.3163 0.5907 0.043 Uiso 1 1 calc R . . . .
 C8* C 0.72638(19) 0.60152(13) 0.64281(8) 0.0299(5) Uani 1 1 d . . . . .
 C13* C 0.6678(2) 0.54609(13) 0.66740(8) 0.0299(5) Uani 1 1 d . . . . .
 C10 C 0.2287(2) 0.67450(14) 0.63077(8) 0.0329(5) Uani 1 1 d . . . . .
 C3' C 0.3759(2) 0.76425(13) 0.65680(8) 0.0293(5) Uani 1 1 d . . . . .
 H3' H 0.3213 0.8038 0.6541 0.035 Uiso 1 1 calc R . . . .
 N4 N 0.2290(2) 0.30648(15) 0.54703(11) 0.0559(7) Uani 1 1 d . . . . .
 C5' C 0.5941(2) 0.83188(14) 0.73944(8) 0.0316(5) Uani 1 1 d . . . . .
 H5' H 0.6427 0.8755 0.7378 0.038 Uiso 1 1 calc R . . . .
 C6' C 0.6217(2) 0.77762(14) 0.69887(8) 0.0330(5) Uani 1 1 d . . . . .
 H6'A H 0.6980 0.7743 0.6963 0.040 Uiso 1 1 calc R . . . .
 H6'B H 0.5955 0.7267 0.7059 0.040 Uiso 1 1 calc R . . . .
 C5* C 0.7915(2) 0.62530(13) 0.52174(9) 0.0339(5) Uani 1 1 d . . . . .
 H5* H 0.8638 0.6209 0.5335 0.041 Uiso 1 1 calc R . . . .
 C16' C 0.4814(2) 0.86450(14) 0.73842(8) 0.0311(5) Uani 1 1 d . . . . .
 H16' H 0.4771 0.8946 0.7667 0.037 Uiso 1 1 calc R . . . .
 C22* C 0.7752(2) 0.48133(14) 0.54007(9) 0.0354(5) Uani 1 1 d . . . . .
 C16* C 0.7572(2) 0.54525(13) 0.50584(9) 0.0332(5) Uani 1 1 d . . . . .
 H16* H 0.8062 0.5333 0.4809 0.040 Uiso 1 1 calc R . . . .
 C12* C 0.6892(2) 0.53006(15) 0.71366(9) 0.0386(6) Uani 1 1 d . . . . .
 H12* H 0.6496 0.4943 0.7299 0.046 Uiso 1 1 calc R . . . .
 C9 C 0.1918(2) 0.60724(15) 0.61196(9) 0.0354(5) Uani 1 1 d . . . . .
 H9 H 0.1200 0.5958 0.6124 0.043 Uiso 1 1 calc R . . . .
 C15* C 0.6484(2) 0.54348(14) 0.48291(8) 0.0339(5) Uani 1 1 d . . . . .
 H15* H 0.6382 0.4916 0.4708 0.041 Uiso 1 1 calc R . . . .
 C21* C 0.6936(2) 0.67776(15) 0.45649(9) 0.0418(6) Uani 1 1 d . . . . .
 H21A H 0.7008 0.7102 0.4297 0.050 Uiso 1 1 calc R . . . .
 H21B H 0.6418 0.7012 0.4766 0.050 Uiso 1 1 calc R . . . .
 C10* C 0.8307(2) 0.62357(16) 0.71001(9) 0.0408(6) Uani 1 1 d . . . . .
 H10* H 0.8860 0.6488 0.7246 0.049 Uiso 1 1 calc R . . . .
 C6* C 0.7223(2) 0.65877(13) 0.56088(8) 0.0328(5) Uani 1 1 d . . . . .
 H6*A H 0.7622 0.6991 0.5758 0.039 Uiso 1 1 calc R . . . .
 H6*B H 0.6606 0.6825 0.5471 0.039 Uiso 1 1 calc R . . . .
 C14* C 0.5505(2) 0.56291(14) 0.51178(8) 0.0322(5) Uani 1 1 d . . . . .
 H14A H 0.5518 0.6174 0.5184 0.039 Uiso 1 1 calc R . . . .
 H14B H 0.4882 0.5530 0.4934 0.039 Uiso 1 1 calc R . . . .
 C14' C 0.3833(2) 0.74047(13) 0.70765(8) 0.0322(5) Uani 1 1 d . . . . .
 H14C H 0.4430 0.7060 0.7107 0.039 Uiso 1 1 calc R . . . .
 H14D H 0.3203 0.7112 0.7150 0.039 Uiso 1 1 calc R . . . .
 C15' C 0.3953(2) 0.80372(14) 0.74441(8) 0.0320(5) Uani 1 1 d . . . . .
 H15' H 0.3275 0.8308 0.7462 0.038 Uiso 1 1 calc R . . . .
 C16 C 0.3902(2) 0.38688(13) 0.53618(9) 0.0379(6) Uani 1 1 d . . . . .
 H16 H 0.4670 0.3831 0.5399 0.045 Uiso 1 1 calc R . . . .
 C20* C 0.6524(3) 0.59875(15) 0.44135(9) 0.0398(6) Uani 1 1 d . . . . .
 H20* H 0.5795 0.6060 0.4309 0.048 Uiso 1 1 calc R . . . .
 C12' C 0.6031(3) 0.89563(15) 0.54286(9) 0.0420(6) Uani 1 1 d . . . . .
 H12' H 0.5572 0.9045 0.5186 0.050 Uiso 1 1 calc R . . . .
 C21' C 0.5277(2) 0.73634(14) 0.79532(9) 0.0385(6) Uani 1 1 d . . . . .
 H21C H 0.5390 0.7169 0.8261 0.046 Uiso 1 1 calc R . . . .
 H21D H 0.5386 0.6942 0.7742 0.046 Uiso 1 1 calc R . . . .
 C20 C 0.3999(2) 0.24444(14) 0.53835(10) 0.0384(6) Uani 1 1 d . . . . .
 H20 H 0.4756 0.2520 0.5438 0.046 Uiso 1 1 calc R . . . .
 C19* C 0.7156(3) 0.56691(18) 0.40046(9) 0.0470(7) Uani 1 1 d . . . . .
 H19A H 0.7153 0.6049 0.3762 0.056 Uiso 1 1 calc R . . . .
 H19B H 0.7883 0.5596 0.4099 0.056 Uiso 1 1 calc R . . . .
 C20' C 0.4130(2) 0.76392(15) 0.79118(8) 0.0362(5) Uani 1 1 d . . . . .
 H20' H 0.3684 0.7180 0.7914 0.043 Uiso 1 1 calc R . . . .
 C9' C 0.7430(2) 0.86695(16) 0.61652(10) 0.0422(6) Uani 1 1 d . . . . .
 H9' H 0.7893 0.8577 0.6406 0.051 Uiso 1 1 calc R . . . .
 C11* C 0.7713(2) 0.56940(17) 0.73417(9) 0.0423(6) Uani 1 1 d . . . . .
 H11* H 0.7874 0.5597 0.7647 0.051 Uiso 1 1 calc R . . . .
 C19' C 0.3775(3) 0.81374(17) 0.83181(9) 0.0427(6) Uani 1 1 d . . . . .
 H19C H 0.4306 0.8527 0.8373 0.051 Uiso 1 1 calc R . . . .
 H19D H 0.3124 0.8397 0.8236 0.051 Uiso 1 1 calc R . . . .
 C23* C 0.8719(2) 0.44016(17) 0.60440(10) 0.0456(7) Uani 1 1 d . . . . .
 H23A H 0.8945 0.3923 0.5915 0.068 Uiso 1 1 calc GR . . . .
 H23B H 0.8065 0.4328 0.6205 0.068 Uiso 1 1 calc GR . . . .
 H23C H 0.9247 0.4586 0.6253 0.068 Uiso 1 1 calc GR . . . .
 C19 C 0.3673(3) 0.16963(15) 0.56141(10) 0.0448(7) Uani 1 1 d . . . . .
 H19E H 0.3669 0.1770 0.5943 0.054 Uiso 1 1 calc R . . . .
 H19F H 0.2959 0.1567 0.5520 0.054 Uiso 1 1 calc R . . . .
 C24* C 0.8317(3) 0.75180(16) 0.49206(10) 0.0468(7) Uani 1 1 d . . . . .
 H24A H 0.7804 0.7762 0.5114 0.070 Uiso 1 1 calc GR . . . .
 H24B H 0.8404 0.7812 0.4645 0.070 Uiso 1 1 calc GR . . . .
 H24C H 0.8980 0.7487 0.5079 0.070 Uiso 1 1 calc GR . . . .
 C6 C 0.1540(2) 0.43972(17) 0.56369(11) 0.0456(7) Uani 1 1 d . . . . .
 H6A H 0.1323 0.4477 0.5322 0.055 Uiso 1 1 calc R . . . .
 H6B H 0.1003 0.4624 0.5831 0.055 Uiso 1 1 calc R . . . .
 C11' C 0.7063(3) 0.92019(16) 0.54132(10) 0.0503(8) Uani 1 1 d . . . . .
 H11' H 0.7299 0.9468 0.5157 0.060 Uiso 1 1 calc R . . . .
 C24' C 0.7132(3) 0.76913(18) 0.79362(10) 0.0471(7) Uani 1 1 d . . . . .
 H24D H 0.7265 0.7256 0.7743 0.071 Uiso 1 1 calc GR . . . .
 H24E H 0.7208 0.7544 0.8251 0.071 Uiso 1 1 calc GR . . . .
 H24F H 0.7629 0.8090 0.7866 0.071 Uiso 1 1 calc GR . . . .
 C18 C 0.4402(3) 0.10330(15) 0.54977(12) 0.0523(8) Uani 1 1 d . . . . .
 H18A H 0.4446 0.0978 0.5171 0.078 Uiso 1 1 calc GR . . . .
 H18B H 0.4127 0.0569 0.5629 0.078 Uiso 1 1 calc GR . . . .
 H18C H 0.5093 0.1132 0.5620 0.078 Uiso 1 1 calc GR . . . .
 C5 C 0.1563(3) 0.35392(18) 0.57279(13) 0.0555(8) Uani 1 1 d . . . . .
 H5A H 0.1716 0.3467 0.6050 0.067 Uiso 1 1 calc R . . . .
 H5B H 0.0856 0.3343 0.5675 0.067 Uiso 1 1 calc R . . . .
 C15 C 0.3817(3) 0.24277(15) 0.48553(10) 0.0443(6) Uani 1 1 d . . . . .
 H15A H 0.4490 0.2450 0.4698 0.053 Uiso 1 1 calc R . . . .
 H15B H 0.3466 0.1954 0.4770 0.053 Uiso 1 1 calc R . . . .
 C10' C 0.7774(3) 0.90608(17) 0.57772(11) 0.0503(7) Uani 1 1 d . . . . .
 H10' H 0.8470 0.9229 0.5757 0.060 Uiso 1 1 calc R . . . .
 C23' C 0.5360(3) 1.02386(17) 0.65807(11) 0.0568(9) Uani 1 1 d . . . . .
 H23D H 0.5326 1.0004 0.6284 0.085 Uiso 1 1 calc GR . . . .
 H23E H 0.5954 1.0580 0.6593 0.085 Uiso 1 1 calc GR . . . .
 H23F H 0.4722 1.0522 0.6636 0.085 Uiso 1 1 calc GR . . . .
 C18* C 0.6743(3) 0.4917(2) 0.38125(11) 0.0578(9) Uani 1 1 d . . . . .
 H18D H 0.7095 0.4805 0.3529 0.087 Uiso 1 1 calc GR . . . .
 H18E H 0.5997 0.4958 0.3760 0.087 Uiso 1 1 calc GR . . . .
 H18F H 0.6877 0.4512 0.4027 0.087 Uiso 1 1 calc GR . . . .
 C14 C 0.3146(4) 0.3101(2) 0.47174(12) 0.0657(10) Uani 1 1 d . U . . .
 H14 H 0.3015 0.3085 0.4387 0.079 Uiso 1 1 calc R . . . .
 C22 C 0.0552(2) 0.7164(2) 0.64983(13) 0.0564(8) Uani 1 1 d . . . . .
 H22A H 0.0329 0.7119 0.6185 0.085 Uiso 1 1 calc GR . . . .
 H22B H 0.0195 0.7587 0.6640 0.085 Uiso 1 1 calc GR . . . .
 H22C H 0.0383 0.6700 0.6659 0.085 Uiso 1 1 calc GR . . . .
 C18' C 0.3598(4) 0.7701(2) 0.87517(11) 0.0675(11) Uani 1 1 d . . . . .
 H18G H 0.3040 0.7336 0.8707 0.101 Uiso 1 1 calc GR . . . .
 H18H H 0.3406 0.8050 0.8992 0.101 Uiso 1 1 calc GR . . . .
 H18I H 0.4235 0.7437 0.8835 0.101 Uiso 1 1 calc GR . . . .
 C17 C 0.3663(5) 0.38489(19) 0.48419(11) 0.0909(18) Uani 1 1 d . . . . .
 H17A H 0.3200 0.4271 0.4762 0.109 Uiso 1 1 calc R . . . .
 H17B H 0.4316 0.3907 0.4671 0.109 Uiso 1 1 calc R . . . .
 C3 C 0.2108(4) 0.3062(4) 0.49724(18) 0.107(2) Uani 1 1 d . U . . .
 H3A H 0.1673 0.3498 0.4889 0.129 Uiso 1 1 calc R . . . .
 H3B H 0.1733 0.2599 0.4886 0.129 Uiso 1 1 calc R . . . .


_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* C22* 1.210(3) . ?
 O1' C22' 1.193(3) . ?
 O2' C22' 1.362(3) . ?
 O2' C23' 1.446(3) . ?
 O2* C22* 1.343(3) . ?
 O2* C23* 1.442(3) . ?
 O1 C10 1.374(3) . ?
 O1 C22 1.422(4) . ?
 N1* H1* 0.8600 . ?
 N1* C2* 1.382(3) . ?
 N1* C13* 1.368(3) . ?
 N1 C13 1.385(3) . ?
 N1 C3* 1.470(3) . ?
 N1 C2 1.393(3) . ?
 N1' H1' 0.8600 . ?
 N1' C2' 1.391(3) . ?
 N1' C13' 1.364(4) . ?
 N4' C5' 1.494(3) . ?
 N4' C21' 1.480(4) . ?
 N4' C24' 1.450(4) . ?
 N4* C5* 1.481(3) . ?
 N4* C21* 1.468(4) . ?
 N4* C24* 1.466(3) . ?
 C13 C12 1.397(3) . ?
 C13 C8 1.403(4) . ?
 C11 C12 1.375(3) . ?
 C11 C10 1.418(4) . ?
 C11 C3' 1.530(3) . ?
 C2' C7' 1.380(4) . ?
 C2' C3' 1.496(3) . ?
 C12 H12 0.9300 . ?
 C3* H3* 0.9800 . ?
 C3* C2* 1.501(3) . ?
 C3* C14* 1.529(3) . ?
 C2* C7* 1.379(3) . ?
 C8 C7 1.425(3) . ?
 C8 C9 1.413(4) . ?
 C8' C13' 1.407(4) . ?
 C8' C7' 1.443(3) . ?
 C8' C9' 1.399(4) . ?
 C13' C12' 1.402(4) . ?
 C7 C2 1.379(4) . ?
 C7 C6 1.499(4) . ?
 C7' C6' 1.498(3) . ?
 C22' C16' 1.511(3) . ?
 C7* C8* 1.434(3) . ?
 C7* C6* 1.505(3) . ?
 C9* H9* 0.9300 . ?
 C9* C8* 1.395(4) . ?
 C9* C10* 1.383(4) . ?
 C2 C16 1.492(3) . ?
 C21 H21 0.9800 . ?
 C21 N4 1.455(4) . ?
 C21 C16 1.538(3) . ?
 C21 C20 1.536(4) . ?
 C8* C13* 1.414(3) . ?
 C13* C12* 1.406(3) . ?
 C10 C9 1.377(4) . ?
 C3' H3' 0.9800 . ?
 C3' C14' 1.545(3) . ?
 N4 C5 1.449(4) . ?
 N4 C3 1.472(6) . ?
 C5' H5' 0.9800 . ?
 C5' C6' 1.556(3) . ?
 C5' C16' 1.535(4) . ?
 C6' H6'A 0.9700 . ?
 C6' H6'B 0.9700 . ?
 C5* H5* 0.9800 . ?
 C5* C16* 1.534(3) . ?
 C5* C6* 1.554(3) . ?
 C16' H16' 0.9800 . ?
 C16' C15' 1.531(4) . ?
 C22* C16* 1.515(4) . ?
 C16* H16* 0.9800 . ?
 C16* C15* 1.531(4) . ?
 C12* H12* 0.9300 . ?
 C12* C11* 1.381(4) . ?
 C9 H9 0.9300 . ?
 C15* H15* 0.9800 . ?
 C15* C14* 1.536(3) . ?
 C15* C20* 1.551(3) . ?
 C21* H21A 0.9700 . ?
 C21* H21B 0.9700 . ?
 C21* C20* 1.538(4) . ?
 C10* H10* 0.9300 . ?
 C10* C11* 1.399(4) . ?
 C6* H6*A 0.9700 . ?
 C6* H6*B 0.9700 . ?
 C14* H14A 0.9700 . ?
 C14* H14B 0.9700 . ?
 C14' H14C 0.9700 . ?
 C14' H14D 0.9700 . ?
 C14' C15' 1.547(3) . ?
 C15' H15' 0.9800 . ?
 C15' C20' 1.549(3) . ?
 C16 H16 0.9800 . ?
 C16 C17 1.548(4) . ?
 C20* H20* 0.9800 . ?
 C20* C19* 1.540(4) . ?
 C12' H12' 0.9300 . ?
 C12' C11' 1.374(5) . ?
 C21' H21C 0.9700 . ?
 C21' H21D 0.9700 . ?
 C21' C20' 1.533(4) . ?
 C20 H20 0.9800 . ?
 C20 C19 1.525(4) . ?
 C20 C15 1.560(4) . ?
 C19* H19A 0.9700 . ?
 C19* H19B 0.9700 . ?
 C19* C18* 1.520(4) . ?
 C20' H20' 0.9800 . ?
 C20' C19' 1.538(4) . ?
 C9' H9' 0.9300 . ?
 C9' C10' 1.392(4) . ?
 C11* H11* 0.9300 . ?
 C19' H19C 0.9700 . ?
 C19' H19D 0.9700 . ?
 C19' C18' 1.494(4) . ?
 C23* H23A 0.9600 . ?
 C23* H23B 0.9600 . ?
 C23* H23C 0.9600 . ?
 C19 H19E 0.9700 . ?
 C19 H19F 0.9700 . ?
 C19 C18 1.518(4) . ?
 C24* H24A 0.9600 . ?
 C24* H24B 0.9600 . ?
 C24* H24C 0.9600 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C5 1.520(4) . ?
 C11' H11' 0.9300 . ?
 C11' C10' 1.414(5) . ?
 C24' H24D 0.9600 . ?
 C24' H24E 0.9600 . ?
 C24' H24F 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C14 1.504(5) . ?
 C10' H10' 0.9300 . ?
 C23' H23D 0.9600 . ?
 C23' H23E 0.9600 . ?
 C23' H23F 0.9600 . ?
 C18* H18D 0.9600 . ?
 C18* H18E 0.9600 . ?
 C18* H18F 0.9600 . ?
 C14 H14 0.9800 . ?
 C14 C17 1.505(6) . ?
 C14 C3 1.511(7) . ?
 C22 H22A 0.9600 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?
 C18' H18G 0.9600 . ?
 C18' H18H 0.9600 . ?
 C18' H18I 0.9600 . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 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
 C22' O2' C23' 115.5(2) . . ?
 C22* O2* C23* 115.3(2) . . ?
 C10 O1 C22 116.7(2) . . ?
 C2* N1* H1* 125.4 . . ?
 C13* N1* H1* 125.4 . . ?
 C13* N1* C2* 109.15(19) . . ?
 C13 N1 C3* 124.87(19) . . ?
 C13 N1 C2 108.9(2) . . ?
 C2 N1 C3* 125.32(19) . . ?
 C2' N1' H1' 125.0 . . ?
 C13' N1' H1' 125.0 . . ?
 C13' N1' C2' 110.0(2) . . ?
 C21' N4' C5' 112.9(2) . . ?
 C24' N4' C5' 112.3(2) . . ?
 C24' N4' C21' 111.2(2) . . ?
 C21* N4* C5* 112.4(2) . . ?
 C24* N4* C5* 110.7(2) . . ?
 C24* N4* C21* 110.4(2) . . ?
 N1 C13 C12 130.2(2) . . ?
 N1 C13 C8 107.5(2) . . ?
 C12 C13 C8 122.2(2) . . ?
 C12 C11 C10 119.7(2) . . ?
 C12 C11 C3' 120.4(2) . . ?
 C10 C11 C3' 119.7(2) . . ?
 N1' C2' C3' 118.3(2) . . ?
 C7' C2' N1' 108.4(2) . . ?
 C7' C2' C3' 133.3(2) . . ?
 C13 C12 H12 120.6 . . ?
 C11 C12 C13 118.7(2) . . ?
 C11 C12 H12 120.6 . . ?
 N1 C3* H3* 106.7 . . ?
 N1 C3* C2* 110.68(18) . . ?
 N1 C3* C14* 110.7(2) . . ?
 C2* C3* H3* 106.7 . . ?
 C2* C3* C14* 114.96(19) . . ?
 C14* C3* H3* 106.7 . . ?
 N1* C2* C3* 117.9(2) . . ?
 C7* C2* N1* 109.7(2) . . ?
 C7* C2* C3* 132.3(2) . . ?
 C13 C8 C7 107.7(2) . . ?
 C13 C8 C9 118.6(2) . . ?
 C9 C8 C7 133.7(2) . . ?
 C13' C8' C7' 107.1(2) . . ?
 C9' C8' C13' 119.3(2) . . ?
 C9' C8' C7' 133.6(3) . . ?
 N1' C13' C8' 107.7(2) . . ?
 N1' C13' C12' 130.5(3) . . ?
 C12' C13' C8' 121.8(3) . . ?
 C8 C7 C6 125.6(2) . . ?
 C2 C7 C8 107.3(2) . . ?
 C2 C7 C6 127.1(2) . . ?
 C2' C7' C8' 106.8(2) . . ?
 C2' C7' C6' 129.2(2) . . ?
 C8' C7' C6' 123.9(2) . . ?
 O1' C22' O2' 123.2(2) . . ?
 O1' C22' C16' 125.9(3) . . ?
 O2' C22' C16' 110.5(2) . . ?
 C2* C7* C8* 106.2(2) . . ?
 C2* C7* C6* 130.0(2) . . ?
 C8* C7* C6* 123.8(2) . . ?
 C8* C9* H9* 120.4 . . ?
 C10* C9* H9* 120.4 . . ?
 C10* C9* C8* 119.3(2) . . ?
 N1 C2 C16 122.0(2) . . ?
 C7 C2 N1 108.7(2) . . ?
 C7 C2 C16 129.3(2) . . ?
 N4 C21 H21 109.0 . . ?
 N4 C21 C16 113.0(2) . . ?
 N4 C21 C20 108.7(2) . . ?
 C16 C21 H21 109.0 . . ?
 C20 C21 H21 109.0 . . ?
 C20 C21 C16 108.2(2) . . ?
 C9* C8* C7* 133.4(2) . . ?
 C9* C8* C13* 119.2(2) . . ?
 C13* C8* C7* 107.4(2) . . ?
 N1* C13* C8* 107.6(2) . . ?
 N1* C13* C12* 130.8(2) . . ?
 C12* C13* C8* 121.5(2) . . ?
 O1 C10 C11 113.6(2) . . ?
 O1 C10 C9 124.6(2) . . ?
 C9 C10 C11 121.8(2) . . ?
 C11 C3' H3' 108.0 . . ?
 C11 C3' C14' 105.91(18) . . ?
 C2' C3' C11 112.01(19) . . ?
 C2' C3' H3' 108.0 . . ?
 C2' C3' C14' 114.7(2) . . ?
 C14' C3' H3' 108.0 . . ?
 C21 N4 C3 110.9(3) . . ?
 C5 N4 C21 117.2(2) . . ?
 C5 N4 C3 114.5(3) . . ?
 N4' C5' H5' 107.1 . . ?
 N4' C5' C6' 114.61(19) . . ?
 N4' C5' C16' 105.61(19) . . ?
 C6' C5' H5' 107.1 . . ?
 C16' C5' H5' 107.1 . . ?
 C16' C5' C6' 114.8(2) . . ?
 C7' C6' C5' 114.67(19) . . ?
 C7' C6' H6'A 108.6 . . ?
 C7' C6' H6'B 108.6 . . ?
 C5' C6' H6'A 108.6 . . ?
 C5' C6' H6'B 108.6 . . ?
 H6'A C6' H6'B 107.6 . . ?
 N4* C5* H5* 107.4 . . ?
 N4* C5* C16* 106.8(2) . . ?
 N4* C5* C6* 113.7(2) . . ?
 C16* C5* H5* 107.4 . . ?
 C16* C5* C6* 113.9(2) . . ?
 C6* C5* H5* 107.4 . . ?
 C22' C16' C5' 115.6(2) . . ?
 C22' C16' H16' 103.5 . . ?
 C22' C16' C15' 114.7(2) . . ?
 C5' C16' H16' 103.5 . . ?
 C15' C16' C5' 113.7(2) . . ?
 C15' C16' H16' 103.5 . . ?
 O1* C22* O2* 122.6(2) . . ?
 O1* C22* C16* 124.4(3) . . ?
 O2* C22* C16* 112.6(2) . . ?
 C5* C16* H16* 103.9 . . ?
 C22* C16* C5* 115.3(2) . . ?
 C22* C16* H16* 103.9 . . ?
 C22* C16* C15* 114.1(2) . . ?
 C15* C16* C5* 113.9(2) . . ?
 C15* C16* H16* 103.9 . . ?
 C13* C12* H12* 121.2 . . ?
 C11* C12* C13* 117.5(2) . . ?
 C11* C12* H12* 121.2 . . ?
 C8 C9 H9 120.6 . . ?
 C10 C9 C8 118.8(2) . . ?
 C10 C9 H9 120.6 . . ?
 C16* C15* H15* 107.2 . . ?
 C16* C15* C14* 118.7(2) . . ?
 C16* C15* C20* 107.5(2) . . ?
 C14* C15* H15* 107.2 . . ?
 C14* C15* C20* 108.6(2) . . ?
 C20* C15* H15* 107.2 . . ?
 N4* C21* H21A 108.9 . . ?
 N4* C21* H21B 108.9 . . ?
 N4* C21* C20* 113.5(2) . . ?
 H21A C21* H21B 107.7 . . ?
 C20* C21* H21A 108.9 . . ?
 C20* C21* H21B 108.9 . . ?
 C9* C10* H10* 119.5 . . ?
 C9* C10* C11* 121.0(3) . . ?
 C11* C10* H10* 119.5 . . ?
 C7* C6* C5* 117.02(19) . . ?
 C7* C6* H6*A 108.0 . . ?
 C7* C6* H6*B 108.0 . . ?
 C5* C6* H6*A 108.0 . . ?
 C5* C6* H6*B 108.0 . . ?
 H6*A C6* H6*B 107.3 . . ?
 C3* C14* C15* 116.5(2) . . ?
 C3* C14* H14A 108.2 . . ?
 C3* C14* H14B 108.2 . . ?
 C15* C14* H14A 108.2 . . ?
 C15* C14* H14B 108.2 . . ?
 H14A C14* H14B 107.3 . . ?
 C3' C14' H14C 107.6 . . ?
 C3' C14' H14D 107.6 . . ?
 C3' C14' C15' 118.8(2) . . ?
 H14C C14' H14D 107.1 . . ?
 C15' C14' H14C 107.6 . . ?
 C15' C14' H14D 107.6 . . ?
 C16' C15' C14' 119.0(2) . . ?
 C16' C15' H15' 107.2 . . ?
 C16' C15' C20' 107.9(2) . . ?
 C14' C15' H15' 107.2 . . ?
 C14' C15' C20' 107.85(19) . . ?
 C20' C15' H15' 107.2 . . ?
 C2 C16 C21 113.7(2) . . ?
 C2 C16 H16 107.5 . . ?
 C2 C16 C17 113.0(2) . . ?
 C21 C16 H16 107.5 . . ?
 C21 C16 C17 107.3(3) . . ?
 C17 C16 H16 107.5 . . ?
 C15* C20* H20* 107.0 . . ?
 C21* C20* C15* 110.1(2) . . ?
 C21* C20* H20* 107.0 . . ?
 C21* C20* C19* 111.7(2) . . ?
 C19* C20* C15* 113.5(2) . . ?
 C19* C20* H20* 107.0 . . ?
 C13' C12' H12' 121.1 . . ?
 C11' C12' C13' 117.8(3) . . ?
 C11' C12' H12' 121.1 . . ?
 N4' C21' H21C 108.8 . . ?
 N4' C21' H21D 108.8 . . ?
 N4' C21' C20' 113.7(2) . . ?
 H21C C21' H21D 107.7 . . ?
 C20' C21' H21C 108.8 . . ?
 C20' C21' H21D 108.8 . . ?
 C21 C20 H20 108.0 . . ?
 C21 C20 C15 107.5(2) . . ?
 C19 C20 C21 113.0(2) . . ?
 C19 C20 H20 108.0 . . ?
 C19 C20 C15 112.4(2) . . ?
 C15 C20 H20 108.0 . . ?
 C20* C19* H19A 108.6 . . ?
 C20* C19* H19B 108.6 . . ?
 H19A C19* H19B 107.5 . . ?
 C18* C19* C20* 114.8(3) . . ?
 C18* C19* H19A 108.6 . . ?
 C18* C19* H19B 108.6 . . ?
 C15' C20' H20' 106.8 . . ?
 C21' C20' C15' 110.3(2) . . ?
 C21' C20' H20' 106.8 . . ?
 C21' C20' C19' 113.2(2) . . ?
 C19' C20' C15' 112.6(2) . . ?
 C19' C20' H20' 106.8 . . ?
 C8' C9' H9' 120.3 . . ?
 C10' C9' C8' 119.5(3) . . ?
 C10' C9' H9' 120.3 . . ?
 C12* C11* C10* 121.4(2) . . ?
 C12* C11* H11* 119.3 . . ?
 C10* C11* H11* 119.3 . . ?
 C20' C19' H19C 108.7 . . ?
 C20' C19' H19D 108.7 . . ?
 H19C C19' H19D 107.6 . . ?
 C18' C19' C20' 114.2(2) . . ?
 C18' C19' H19C 108.7 . . ?
 C18' C19' H19D 108.7 . . ?
 O2* C23* H23A 109.5 . . ?
 O2* C23* H23B 109.5 . . ?
 O2* C23* H23C 109.5 . . ?
 H23A C23* H23B 109.5 . . ?
 H23A C23* H23C 109.5 . . ?
 H23B C23* H23C 109.5 . . ?
 C20 C19 H19E 109.0 . . ?
 C20 C19 H19F 109.0 . . ?
 H19E C19 H19F 107.8 . . ?
 C18 C19 C20 112.9(3) . . ?
 C18 C19 H19E 109.0 . . ?
 C18 C19 H19F 109.0 . . ?
 N4* C24* H24A 109.5 . . ?
 N4* C24* H24B 109.5 . . ?
 N4* C24* H24C 109.5 . . ?
 H24A C24* H24B 109.5 . . ?
 H24A C24* H24C 109.5 . . ?
 H24B C24* H24C 109.5 . . ?
 C7 C6 H6A 108.2 . . ?
 C7 C6 H6B 108.2 . . ?
 C7 C6 C5 116.5(3) . . ?
 H6A C6 H6B 107.3 . . ?
 C5 C6 H6A 108.2 . . ?
 C5 C6 H6B 108.2 . . ?
 C12' C11' H11' 119.2 . . ?
 C12' C11' C10' 121.7(3) . . ?
 C10' C11' H11' 119.2 . . ?
 N4' C24' H24D 109.5 . . ?
 N4' C24' H24E 109.5 . . ?
 N4' C24' H24F 109.5 . . ?
 H24D C24' H24E 109.5 . . ?
 H24D C24' H24F 109.5 . . ?
 H24E C24' H24F 109.5 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N4 C5 C6 118.9(3) . . ?
 N4 C5 H5A 107.6 . . ?
 N4 C5 H5B 107.6 . . ?
 C6 C5 H5A 107.6 . . ?
 C6 C5 H5B 107.6 . . ?
 H5A C5 H5B 107.0 . . ?
 C20 C15 H15A 109.8 . . ?
 C20 C15 H15B 109.8 . . ?
 H15A C15 H15B 108.2 . . ?
 C14 C15 C20 109.5(2) . . ?
 C14 C15 H15A 109.8 . . ?
 C14 C15 H15B 109.8 . . ?
 C9' C10' C11' 119.9(3) . . ?
 C9' C10' H10' 120.1 . . ?
 C11' C10' H10' 120.1 . . ?
 O2' C23' H23D 109.5 . . ?
 O2' C23' H23E 109.5 . . ?
 O2' C23' H23F 109.5 . . ?
 H23D C23' H23E 109.5 . . ?
 H23D C23' H23F 109.5 . . ?
 H23E C23' H23F 109.5 . . ?
 C19* C18* H18D 109.5 . . ?
 C19* C18* H18E 109.5 . . ?
 C19* C18* H18F 109.5 . . ?
 H18D C18* H18E 109.5 . . ?
 H18D C18* H18F 109.5 . . ?
 H18E C18* H18F 109.5 . . ?
 C15 C14 H14 109.7 . . ?
 C15 C14 C17 111.5(3) . . ?
 C15 C14 C3 108.9(4) . . ?
 C17 C14 H14 109.7 . . ?
 C17 C14 C3 107.3(4) . . ?
 C3 C14 H14 109.7 . . ?
 O1 C22 H22A 109.5 . . ?
 O1 C22 H22B 109.5 . . ?
 O1 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C19' C18' H18G 109.5 . . ?
 C19' C18' H18H 109.5 . . ?
 C19' C18' H18I 109.5 . . ?
 H18G C18' H18H 109.5 . . ?
 H18G C18' H18I 109.5 . . ?
 H18H C18' H18I 109.5 . . ?
 C16 C17 H17A 109.7 . . ?
 C16 C17 H17B 109.7 . . ?
 C14 C17 C16 110.0(3) . . ?
 C14 C17 H17A 109.7 . . ?
 C14 C17 H17B 109.7 . . ?
 H17A C17 H17B 108.2 . . ?
 N4 C3 C14 110.5(3) . . ?
 N4 C3 H3A 109.6 . . ?
 N4 C3 H3B 109.6 . . ?
 C14 C3 H3A 109.6 . . ?
 C14 C3 H3B 109.6 . . ?
 H3A C3 H3B 108.1 . . ?

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* C22* C16* C5* 157.5(2) . . . . ?
 O1* C22* C16* C15* 22.8(3) . . . . ?
 O1' C22' C16' C5' 153.7(2) . . . . ?
 O1' C22' C16' C15' 18.3(3) . . . . ?
 O2' C22' C16' C5' -33.2(3) . . . . ?
 O2' C22' C16' C15' -168.59(19) . . . . ?
 O2* C22* C16* C5* -28.3(3) . . . . ?
 O2* C22* C16* C15* -163.0(2) . . . . ?
 O1 C10 C9 C8 -179.6(2) . . . . ?
 N1* C2* C7* C8* 0.6(3) . . . . ?
 N1* C2* C7* C6* -177.1(2) . . . . ?
 N1* C13* C12* C11* 176.6(3) . . . . ?
 N1 C13 C12 C11 -177.2(2) . . . . ?
 N1 C13 C8 C7 0.0(3) . . . . ?
 N1 C13 C8 C9 179.1(2) . . . . ?
 N1 C3* C2* N1* 51.6(3) . . . . ?
 N1 C3* C2* C7* -133.2(3) . . . . ?
 N1 C3* C14* C15* -155.2(2) . . . . ?
 N1 C2 C16 C21 133.3(2) . . . . ?
 N1 C2 C16 C17 -104.1(4) . . . . ?
 N1' C2' C7' C8' 0.7(2) . . . . ?
 N1' C2' C7' C6' 177.7(2) . . . . ?
 N1' C2' C3' C11 68.7(3) . . . . ?
 N1' C2' C3' C14' -170.57(19) . . . . ?
 N1' C13' C12' C11' 177.3(3) . . . . ?
 N4' C5' C6' C7' 161.4(2) . . . . ?
 N4' C5' C16' C22' 162.6(2) . . . . ?
 N4' C5' C16' C15' -61.6(2) . . . . ?
 N4' C21' C20' C15' 52.2(3) . . . . ?
 N4' C21' C20' C19' -75.0(3) . . . . ?
 N4* C5* C16* C22* 164.8(2) . . . . ?
 N4* C5* C16* C15* -60.5(3) . . . . ?
 N4* C5* C6* C7* 160.7(2) . . . . ?
 N4* C21* C20* C15* 54.1(3) . . . . ?
 N4* C21* C20* C19* -73.0(3) . . . . ?
 C13 N1 C3* C2* 49.7(3) . . . . ?
 C13 N1 C3* C14* -79.0(3) . . . . ?
 C13 N1 C2 C7 -0.2(3) . . . . ?
 C13 N1 C2 C16 -179.1(2) . . . . ?
 C13 C8 C7 C2 -0.1(3) . . . . ?
 C13 C8 C7 C6 -178.4(3) . . . . ?
 C13 C8 C9 C10 -1.1(4) . . . . ?
 C11 C10 C9 C8 -0.6(4) . . . . ?
 C11 C3' C14' C15' -166.3(2) . . . . ?
 C2' N1' C13' C8' -0.3(3) . . . . ?
 C2' N1' C13' C12' -178.9(2) . . . . ?
 C2' C7' C6' C5' -76.8(3) . . . . ?
 C2' C3' C14' C15' 69.6(3) . . . . ?
 C12 C13 C8 C7 -177.5(2) . . . . ?
 C12 C13 C8 C9 1.6(3) . . . . ?
 C12 C11 C10 O1 -179.0(2) . . . . ?
 C12 C11 C10 C9 1.9(4) . . . . ?
 C12 C11 C3' C2' 31.2(3) . . . . ?
 C12 C11 C3' C14' -94.5(2) . . . . ?
 C3* N1 C13 C12 -12.9(4) . . . . ?
 C3* N1 C13 C8 169.8(2) . . . . ?
 C3* N1 C2 C7 -169.9(2) . . . . ?
 C3* N1 C2 C16 11.2(3) . . . . ?
 C3* C2* C7* C8* -174.9(2) . . . . ?
 C3* C2* C7* C6* 7.4(4) . . . . ?
 C2* N1* C13* C8* -1.4(3) . . . . ?
 C2* N1* C13* C12* -179.5(3) . . . . ?
 C2* C3* C14* C15* 78.5(3) . . . . ?
 C2* C7* C8* C9* 177.2(3) . . . . ?
 C2* C7* C8* C13* -1.4(3) . . . . ?
 C2* C7* C6* C5* -75.7(4) . . . . ?
 C8 C13 C12 C11 -0.4(3) . . . . ?
 C8 C7 C2 N1 0.2(3) . . . . ?
 C8 C7 C2 C16 179.0(2) . . . . ?
 C8 C7 C6 C5 -139.3(3) . . . . ?
 C8' C13' C12' C11' -1.1(4) . . . . ?
 C8' C7' C6' C5' 99.7(3) . . . . ?
 C8' C9' C10' C11' 0.3(4) . . . . ?
 C13' N1' C2' C7' -0.3(2) . . . . ?
 C13' N1' C2' C3' 177.63(19) . . . . ?
 C13' C8' C7' C2' -0.9(3) . . . . ?
 C13' C8' C7' C6' -178.1(2) . . . . ?
 C13' C8' C9' C10' -0.4(4) . . . . ?
 C13' C12' C11' C10' 1.0(4) . . . . ?
 C7 C8 C9 C10 177.8(3) . . . . ?
 C7 C2 C16 C21 -45.4(4) . . . . ?
 C7 C2 C16 C17 77.3(4) . . . . ?
 C7 C6 C5 N4 -59.3(4) . . . . ?
 C7' C2' C3' C11 -114.0(3) . . . . ?
 C7' C2' C3' C14' 6.7(4) . . . . ?
 C7' C8' C13' N1' 0.7(3) . . . . ?
 C7' C8' C13' C12' 179.5(2) . . . . ?
 C7' C8' C9' C10' -178.5(3) . . . . ?
 C22' C16' C15' C14' 72.6(3) . . . . ?
 C22' C16' C15' C20' -164.3(2) . . . . ?
 C7* C8* C13* N1* 1.7(3) . . . . ?
 C7* C8* C13* C12* -180.0(2) . . . . ?
 C9* C8* C13* N1* -177.2(2) . . . . ?
 C9* C8* C13* C12* 1.1(4) . . . . ?
 C9* C10* C11* C12* 0.7(4) . . . . ?
 C2 N1 C13 C12 177.4(2) . . . . ?
 C2 N1 C13 C8 0.2(2) . . . . ?
 C2 N1 C3* C2* -142.3(2) . . . . ?
 C2 N1 C3* C14* 89.1(3) . . . . ?
 C2 C7 C6 C5 42.8(4) . . . . ?
 C2 C16 C17 C14 -132.2(3) . . . . ?
 C21 N4 C5 C6 70.4(4) . . . . ?
 C21 N4 C3 C14 3.1(5) . . . . ?
 C21 C16 C17 C14 -6.1(5) . . . . ?
 C21 C20 C19 C18 -168.4(2) . . . . ?
 C21 C20 C15 C14 0.7(3) . . . . ?
 C8* C7* C6* C5* 106.9(3) . . . . ?
 C8* C9* C10* C11* -0.9(4) . . . . ?
 C8* C13* C12* C11* -1.3(4) . . . . ?
 C13* N1* C2* C3* 176.7(2) . . . . ?
 C13* N1* C2* C7* 0.5(3) . . . . ?
 C13* C12* C11* C10* 0.4(4) . . . . ?
 C10 C11 C12 C13 -1.3(3) . . . . ?
 C10 C11 C3' C2' -153.5(2) . . . . ?
 C10 C11 C3' C14' 80.8(3) . . . . ?
 C3' C11 C12 C13 174.0(2) . . . . ?
 C3' C11 C10 O1 5.6(3) . . . . ?
 C3' C11 C10 C9 -173.5(2) . . . . ?
 C3' C2' C7' C8' -176.8(2) . . . . ?
 C3' C2' C7' C6' 0.2(4) . . . . ?
 C3' C14' C15' C16' -50.7(3) . . . . ?
 C3' C14' C15' C20' -173.9(2) . . . . ?
 N4 C21 C16 C2 71.3(3) . . . . ?
 N4 C21 C16 C17 -54.5(4) . . . . ?
 N4 C21 C20 C19 -64.2(3) . . . . ?
 N4 C21 C20 C15 60.3(3) . . . . ?
 C5' N4' C21' C20' -57.1(3) . . . . ?
 C5' C16' C15' C14' -63.7(3) . . . . ?
 C5' C16' C15' C20' 59.5(3) . . . . ?
 C6' C5' C16' C22' -70.2(3) . . . . ?
 C6' C5' C16' C15' 65.6(3) . . . . ?
 C5* N4* C21* C20* -58.2(3) . . . . ?
 C5* C16* C15* C14* -65.4(3) . . . . ?
 C5* C16* C15* C20* 58.2(3) . . . . ?
 C16' C5' C6' C7' 38.9(3) . . . . ?
 C16' C15' C20' C21' -51.6(3) . . . . ?
 C16' C15' C20' C19' 76.0(3) . . . . ?
 C22* C16* C15* C14* 69.9(3) . . . . ?
 C22* C16* C15* C20* -166.5(2) . . . . ?
 C16* C5* C6* C7* 38.1(3) . . . . ?
 C16* C15* C14* C3* -51.0(3) . . . . ?
 C16* C15* C20* C21* -52.0(3) . . . . ?
 C16* C15* C20* C19* 74.1(3) . . . . ?
 C9 C8 C7 C2 -179.1(3) . . . . ?
 C9 C8 C7 C6 2.6(5) . . . . ?
 C15* C20* C19* C18* 59.2(4) . . . . ?
 C21* N4* C5* C16* 58.2(3) . . . . ?
 C21* N4* C5* C6* -68.2(3) . . . . ?
 C21* C20* C19* C18* -175.6(3) . . . . ?
 C10* C9* C8* C7* -178.5(3) . . . . ?
 C10* C9* C8* C13* 0.0(4) . . . . ?
 C6* C7* C8* C9* -4.9(4) . . . . ?
 C6* C7* C8* C13* 176.5(2) . . . . ?
 C6* C5* C16* C22* -68.9(3) . . . . ?
 C6* C5* C16* C15* 65.9(3) . . . . ?
 C14* C3* C2* N1* 177.9(2) . . . . ?
 C14* C3* C2* C7* -7.0(4) . . . . ?
 C14* C15* C20* C21* 77.6(3) . . . . ?
 C14* C15* C20* C19* -156.3(2) . . . . ?
 C14' C15' C20' C21' 78.1(3) . . . . ?
 C14' C15' C20' C19' -154.3(2) . . . . ?
 C15' C20' C19' C18' 161.1(3) . . . . ?
 C16 C21 N4 C5 -77.3(3) . . . . ?
 C16 C21 N4 C3 56.8(4) . . . . ?
 C16 C21 C20 C19 172.8(2) . . . . ?
 C16 C21 C20 C15 -62.7(3) . . . . ?
 C20* C15* C14* C3* -174.1(2) . . . . ?
 C12' C11' C10' C9' -0.6(4) . . . . ?
 C21' N4' C5' C6' -69.0(3) . . . . ?
 C21' N4' C5' C16' 58.4(2) . . . . ?
 C21' C20' C19' C18' -72.9(4) . . . . ?
 C20 C21 N4 C5 162.7(3) . . . . ?
 C20 C21 N4 C3 -63.3(4) . . . . ?
 C20 C21 C16 C2 -168.3(2) . . . . ?
 C20 C21 C16 C17 65.9(3) . . . . ?
 C20 C15 C14 C17 59.7(4) . . . . ?
 C20 C15 C14 C3 -58.5(3) . . . . ?
 C9' C8' C13' N1' -177.9(2) . . . . ?
 C9' C8' C13' C12' 0.9(4) . . . . ?
 C9' C8' C7' C2' 177.4(3) . . . . ?
 C9' C8' C7' C6' 0.2(4) . . . . ?
 C23* O2* C22* O1* -11.2(3) . . . . ?
 C23* O2* C22* C16* 174.5(2) . . . . ?
 C19 C20 C15 C14 125.5(3) . . . . ?
 C24* N4* C5* C16* -177.8(2) . . . . ?
 C24* N4* C5* C6* 55.7(3) . . . . ?
 C24* N4* C21* C20* 177.7(2) . . . . ?
 C6 C7 C2 N1 178.5(3) . . . . ?
 C6 C7 C2 C16 -2.7(4) . . . . ?
 C24' N4' C5' C6' 57.7(3) . . . . ?
 C24' N4' C5' C16' -174.9(2) . . . . ?
 C24' N4' C21' C20' 175.6(2) . . . . ?
 C5 N4 C3 C14 138.4(3) . . . . ?
 C15 C20 C19 C18 69.9(3) . . . . ?
 C15 C14 C17 C16 -56.7(5) . . . . ?
 C15 C14 C3 N4 58.4(5) . . . . ?
 C23' O2' C22' O1' -5.6(3) . . . . ?
 C23' O2' C22' C16' -179.0(2) . . . . ?
 C22 O1 C10 C11 176.1(3) . . . . ?
 C22 O1 C10 C9 -4.8(4) . . . . ?
 C17 C14 C3 N4 -62.4(5) . . . . ?
 C3 N4 C5 C6 -62.1(5) . . . . ?
 C3 C14 C17 C16 62.5(5) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
