data_exp_7132
_audit_creation_date               2022-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety           '2(I), C41.976 H35.976 N2'
_chemical_formula_sum              'C41.976 H35.976 I2 N2'
_chemical_formula_weight           822.576
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
 66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'I 1 2/a 1'
_space_group_name_Hall             '-C 2yc (x+z,y,-x)'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x+1/2,y,-z
 3 -x,-y,-z
 4 x-1/2,-y,z
 5 x+1/2,y+1/2,z+1/2
 6 -x+1,y+1/2,-z+1/2
 7 -x+1/2,-y+1/2,-z+1/2
 8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number        15
_cell_length_a                     17.058(2)
_cell_length_b                     16.4766(18)
_cell_length_c                     32.030(5)
_cell_angle_alpha                  90
_cell_angle_beta                   103.272(16)
_cell_angle_gamma                  90
_cell_volume                       8762(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7169
_cell_measurement_temperature      112.10(14)
_cell_measurement_theta_max        23.4240
_cell_measurement_theta_min        3.4820
_exptl_absorpt_coefficient_mu      1.461
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.73584
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn      1.247
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         ''
_exptl_crystal_F_000               3258.824
_exptl_crystal_size_max            0.33
_exptl_crystal_size_mid            0.24
_exptl_crystal_size_min            0.23
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents    0.0805
_diffrn_reflns_av_unetI/netI       0.0709
_diffrn_reflns_Laue_measured_fraction_full  0.9975
_diffrn_reflns_Laue_measured_fraction_max  0.9932
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         41
_diffrn_reflns_limit_l_min         -42
_diffrn_reflns_number              48004
_diffrn_reflns_point_group_measured_fraction_full  0.9975
_diffrn_reflns_point_group_measured_fraction_max  0.9932
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.00
_diffrn_reflns_theta_min           3.37
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        112.10(14)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0971
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.9975
_diffrn_measured_fraction_theta_max  0.9932
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   28.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega    5.00   51.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -37.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   19.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   77.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega  -38.00    1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727   77.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00    0.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   57.0000   30.0000 48
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        0.0235026000
_diffrn_orient_matrix_UB_12        0.0271288000
_diffrn_orient_matrix_UB_13        -0.0094510000
_diffrn_orient_matrix_UB_21        0.0338580000
_diffrn_orient_matrix_UB_22        -0.0081195000
_diffrn_orient_matrix_UB_23        0.0169913000
_diffrn_orient_matrix_UB_31        0.0109870500
_diffrn_orient_matrix_UB_32        -0.0324389500
_diffrn_orient_matrix_UB_33        -0.0118338500
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                21
_reflns_limit_h_min                0
_reflns_limit_k_max                20
_reflns_limit_k_min                0
_reflns_limit_l_max                37
_reflns_limit_l_min                -39
_reflns_number_gt                  5852
_reflns_number_total               8559
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution     
 'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max           3.5986
_refine_diff_density_min           -2.6397
_refine_diff_density_rms           0.2242
_refine_ls_d_res_high              0.8107
_refine_ls_d_res_low               6.0497
_refine_ls_goodness_of_fit_ref     1.0345
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      70
_refine_ls_number_parameters       412
_refine_ls_number_reflns           8559
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1291
_refine_ls_R_factor_gt             0.1002
_refine_ls_restrained_S_all        1.0345
_refine_ls_shift/su_max            4.1571
_refine_ls_shift/su_mean           0.0937
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1437P)²+126.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2708
_refine_ls_wR_factor_ref           0.2929
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C50) = Uanis(C46)
3. Others
 Sof(C50A)=Sof(H50A)=Sof(C46A)=Sof(H46A)=1-FVAR(1)
 Sof(C46)=Sof(H46)=Sof(C50)=Sof(H50)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C50(H50), C51(H51)
4.b Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C49(H49a,H49b,H49c)
;
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_refinement_flags_posn
  _atom_site_disorder_group
 I1 I 0.46952(4) 0.75530(4) 0.05988(3) 0.0600(3) Uani 1.000000 . .
 I2 I 0.80175(6) 0.73583(5) 0.08103(3) 0.0760(3) Uani 1.000000 . .
 C2 C 0.7244(4) 1.0822(4) 0.2973(2) 0.0240(15) Uani 1.000000 . .
 C4 C 0.6444(5) 0.9178(5) 0.5044(3) 0.0345(18) Uani 1.000000 . .
 H4 H 0.6634(5) 0.8717(5) 0.4919(3) 0.041(2) Uiso 1.000000 R .
 C5 C 0.6741(4) 1.1436(5) 0.3556(3) 0.0326(17) Uani 1.000000 . .
 H5 H 0.6520(4) 1.1893(5) 0.3669(3) 0.039(2) Uiso 1.000000 R .
 C6 C 0.5902(5) 1.0585(5) 0.2217(2) 0.0317(17) Uani 1.000000 . .
 H6 H 0.5883(5) 1.0252(5) 0.2456(2) 0.038(2) Uiso 1.000000 R .
 N1 N 0.5937(4) 0.9745(5) 0.5604(2) 0.0380(17) Uani 1.000000 . .
 C8 C 0.9085(6) 1.0218(6) -0.0575(3) 0.047(2) Uani 1.000000 . .
 H8 H 0.9279(6) 1.0645(6) -0.0724(3) 0.056(3) Uiso 1.000000 R .
 C9 C 0.6920(4) 1.0723(5) 0.3802(2) 0.0267(16) Uani 1.000000 . .
 C10 C 0.7444(4) 1.0134(5) 0.3238(3) 0.0337(18) Uani 1.000000 . .
 H10 H 0.7692(4) 0.9685(5) 0.3134(3) 0.040(2) Uiso 1.000000 R .
 C11 C 0.6632(4) 1.0955(5) 0.2186(2) 0.0272(16) Uani 1.000000 . .
 C12 C 0.7933(4) 0.9849(5) 0.1791(3) 0.0345(18) Uani 1.000000 . .
 H12 H 0.7638(4) 0.9458(5) 0.1911(3) 0.041(2) Uiso 1.000000 R .
 C13 C 0.6681(4) 0.9995(5) 0.4447(2) 0.0290(17) Uani 1.000000 . .
 H13 H 0.6860(4) 0.9510(5) 0.4338(2) 0.035(2) Uiso 1.000000 R .
 C14 C 0.6613(4) 1.1462(4) 0.1828(2) 0.0252(15) Uani 1.000000 . .
 H14 H 0.7099(4) 1.1712(4) 0.1797(2) 0.0302(18) Uiso 1.000000 R .
 C15 C 0.6686(4) 1.0689(5) 0.4215(2) 0.0292(16) Uani 1.000000 . .
 H15 H 0.6528(4) 1.1181(5) 0.4328(2) 0.035(2) Uiso 1.000000 R .
 N2 N 0.8916(4) 0.9493(4) -0.0764(2) 0.0348(15) Uani 1.000000 . .
 C18 C 0.7367(4) 1.0839(5) 0.2532(2) 0.0264(16) Uani 1.000000 . .
 C20 C 0.8868(4) 1.0733(5) 0.2792(3) 0.0309(17) Uani 1.000000 . .
 C23 C 0.6168(6) 1.0588(6) 0.5060(3) 0.043(2) Uani 1.000000 . .
 H23 H 0.6167(6) 1.1119(6) 0.4944(3) 0.051(2) Uiso 1.000000 R .
 C24 C 0.6887(4) 1.1470(5) 0.3146(3) 0.0292(16) Uani 1.000000 . .
 H24 H 0.6742(4) 1.1946(5) 0.2978(3) 0.035(2) Uiso 1.000000 R .
 C25 C 0.8227(4) 1.0557(5) 0.2015(2) 0.0294(16) Uani 1.000000 . .
 C26 C 0.9394(4) 1.0087(5) 0.2837(2) 0.0263(15) Uani 1.000000 . .
 H26 H 0.9250(4) 0.9613(5) 0.2668(2) 0.0316(18) Uiso 1.000000 R .
 C27 C 0.7294(4) 1.0092(5) 0.3636(3) 0.0307(17) Uani 1.000000 . .
 H27 H 0.7448(4) 0.9619(5) 0.3804(3) 0.037(2) Uiso 1.000000 R .
 C28 C 0.6425(4) 0.9938(5) 0.4848(2) 0.0300(17) Uani 1.000000 . .
 C29 C 0.5206(5) 1.1234(5) 0.1561(3) 0.0358(19) Uani 1.000000 . .
 H29 H 0.4715(5) 1.1339(5) 0.1358(3) 0.043(2) Uiso 1.000000 R .
 C30 C 0.5901(4) 1.1612(5) 0.1514(2) 0.0302(16) Uani 1.000000 . .
 H30 H 0.5900(4) 1.1962(5) 0.1278(2) 0.036(2) Uiso 1.000000 R .
 C31 C 0.8100(4) 1.0721(4) 0.2447(2) 0.0223(14) Uani 1.000000 . .
 C33 C 0.8672(5) 1.1096(6) 0.1819(3) 0.045(2) Uani 1.000000 . .
 H33 H 0.8907(5) 1.1562(6) 0.1973(3) 0.054(3) Uiso 1.000000 R .
 C34 C 0.5205(4) 1.0711(6) 0.1895(3) 0.039(2) Uani 1.000000 . .
 H34 H 0.4724(4) 1.0430(6) 0.1907(3) 0.047(2) Uiso 1.000000 R .
 C35 C 1.0141(5) 1.0128(5) 0.3130(3) 0.0355(18) Uani 1.000000 . .
 H35 H 1.0506(5) 0.9685(5) 0.3158(3) 0.043(2) Uiso 1.000000 R .
 C37 C 0.6185(5) 0.9099(6) 0.5421(3) 0.043(2) Uani 1.000000 . .
 H37 H 0.6184(5) 0.8580(6) 0.5550(3) 0.051(3) Uiso 1.000000 R .
 C38 C 0.8542(6) 0.8997(8) -0.0151(4) 0.062(3) Uani 1.000000 . .
 H38 H 0.8354(6) 0.8554(8) -0.0011(4) 0.074(4) Uiso 1.000000 R .
 C39 C 0.8645(5) 0.8906(6) -0.0557(3) 0.047(2) Uani 1.000000 . .
 H39 H 0.8515(5) 0.8398(6) -0.0697(3) 0.057(3) Uiso 1.000000 R .
 C40 C 0.5924(6) 1.0477(6) 0.5422(3) 0.047(2) Uani 1.000000 . .
 H40 H 0.5736(6) 1.0930(6) 0.5555(3) 0.057(3) Uiso 1.000000 R .
 C41 C 1.0342(5) 1.0818(6) 0.3377(3) 0.043(2) Uani 1.000000 . .
 H41 H 1.0857(5) 1.0852(6) 0.3568(3) 0.052(3) Uiso 1.000000 R .
 C42 C 0.9819(6) 1.1448(6) 0.3352(4) 0.061(3) Uani 1.000000 . .
 H42 H 0.9946(6) 1.1900(6) 0.3539(4) 0.073(4) Uiso 1.000000 R .
 C43 C 0.9077(5) 1.1415(5) 0.3040(3) 0.051(3) Uani 1.000000 . .
 H43 H 0.8723(5) 1.1868(5) 0.3002(3) 0.062(3) Uiso 1.000000 R .
 C44 C 0.8772(6) 1.0966(8) 0.1418(4) 0.061(3) Uani 1.000000 . .
 H44 H 0.9051(6) 1.1358(8) 0.1290(4) 0.073(4) Uiso 1.000000 R .
 C45 C 0.8093(6) 0.9736(8) 0.1381(3) 0.062(3) Uani 1.000000 . .
 H45 H 0.7914(6) 0.9247(8) 0.1232(3) 0.074(4) Uiso 1.000000 R .
 C46 C 0.8500(7) 0.9697(8) 0.0533(6) 0.101(5) Uani 0.99(3) . 1
 H46 H 0.8272(7) 0.9243(8) 0.0644(6) 0.121(6) Uiso 0.99(3) R 1
 C47 C 0.8480(5) 1.0277(10) 0.1191(3) 0.067(4) Uani 1.000000 . .
 C48 C 0.5649(6) 0.9630(7) 0.6016(3) 0.051(2) Uani 1.000000 . .
 H48a H 0.5060(6) 0.959(4) 0.5949(4) 0.077(4) Uiso 1.000000 GR .
 H48b H 0.588(4) 0.913(2) 0.6158(12) 0.077(4) Uiso 1.000000 GR .
 H48c H 0.582(4) 1.009(2) 0.6208(10) 0.077(4) Uiso 1.000000 GR .
 C49 C 0.9037(6) 0.9369(7) -0.1202(3) 0.049(2) Uani 1.000000 . .
 H49a H 0.871(3) 0.976(3) -0.1398(5) 0.073(3) Uiso 1.000000 GR .
 H49b H 0.9606(9) 0.945(4) -0.1202(5) 0.073(3) Uiso 1.000000 GR .
 H49c H 0.888(4) 0.8816(15) -0.1297(9) 0.073(3) Uiso 1.000000 GR .
 C50 C 0.8676(7) 1.0308(8) 0.0704(6) 0.101(5) Uani 0.99(3) . 1
 H50 H 0.8898(7) 1.0759(8) 0.0586(6) 0.121(6) Uiso 0.99(3) R 1
 C51 C 0.8977(7) 1.0349(7) -0.0158(4) 0.063(3) Uani 1.000000 . .
 H51 H 0.9093(7) 1.0870(7) -0.0032(4) 0.075(4) Uiso 1.000000 R .
 C53 C 0.8714(7) 0.9756(8) 0.0067(3) 0.062(3) Uani 1.000000 . .


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
 C2 C10 1.409(11) . ?
 C2 C18 1.472(10) . ?
 C2 C24 1.405(10) . ?
 C4 H4 0.9500 . ?
 C4 C28 1.398(11) . ?
 C4 C37 1.383(12) . ?
 C5 H5 0.9500 . ?
 C5 C9 1.409(11) . ?
 C5 C24 1.392(11) . ?
 C6 H6 0.9500 . ?
 C6 C11 1.410(10) . ?
 C6 C34 1.400(11) . ?
 N1 C37 1.330(12) . ?
 N1 C40 1.337(12) . ?
 N1 C48 1.523(12) . ?
 C8 H8 0.9500 . ?
 C8 N2 1.340(12) . ?
 C8 C51 1.405(15) . ?
 C9 C15 1.468(11) . ?
 C9 C27 1.389(11) . ?
 C10 H10 0.9500 . ?
 C10 C27 1.359(11) . ?
 C11 C14 1.414(11) . ?
 C11 C18 1.484(10) . ?
 C12 H12 0.9500 . ?
 C12 C25 1.400(11) . ?
 C12 C45 1.413(13) . ?
 C13 H13 0.9500 . ?
 C13 C15 1.366(11) . ?
 C13 C28 1.449(11) . ?
 C14 H14 0.9500 . ?
 C14 C30 1.409(10) . ?
 C15 H15 0.9500 . ?
 N2 C39 1.315(12) . ?
 N2 C49 1.479(11) . ?
 C18 C31 1.354(9) . ?
 C20 C26 1.378(11) . ?
 C20 C31 1.510(10) . ?
 C20 C43 1.374(12) . ?
 C23 H23 0.9500 . ?
 C23 C28 1.392(12) . ?
 C23 C40 1.333(13) . ?
 C24 H24 0.9500 . ?
 C25 C31 1.473(11) . ?
 C25 C33 1.405(12) . ?
 C26 H26 0.9500 . ?
 C26 C35 1.399(11) . ?
 C27 H27 0.9500 . ?
 C29 H29 0.9500 . ?
 C29 C30 1.378(11) . ?
 C29 C34 1.374(13) . ?
 C30 H30 0.9500 . ?
 C33 H33 0.9500 . ?
 C33 C44 1.352(14) . ?
 C34 H34 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C41 1.382(13) . ?
 C37 H37 0.9500 . ?
 C38 H38 0.9500 . ?
 C38 C39 1.361(15) . ?
 C38 C53 1.430(18) . ?
 C39 H39 0.9500 . ?
 C40 H40 0.9500 . ?
 C41 H41 0.9500 . ?
 C41 C42 1.360(13) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.423(12) . ?
 C43 H43 0.9500 . ?
 C44 H44 0.9500 . ?
 C44 C47 1.378(18) . ?
 C45 H45 0.9500 . ?
 C45 C47 1.337(18) . ?
 C46 H46 0.9500 . ?
 C46 C50 1.153(18) . ?
 C46 C53 1.62(2) . ?
 C47 C50 1.67(2) . ?
 C48 H48a 0.9800 . ?
 C48 H48b 0.9800 . ?
 C48 H48c 0.9800 . ?
 C49 H49a 0.9800 . ?
 C49 H49b 0.9800 . ?
 C49 H49c 0.9800 . ?
 C50 H50 0.9500 . ?
 C51 H51 0.9500 . ?
 C51 C53 1.352(17) . ?

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
 C18 C2 C10 121.6(7) . . ?
 C24 C2 C10 116.1(7) . . ?
 C24 C2 C18 122.2(7) . . ?
 C28 C4 H4 120.1(5) . . ?
 C37 C4 H4 120.1(5) . . ?
 C37 C4 C28 119.9(8) . . ?
 C9 C5 H5 120.1(4) . . ?
 C24 C5 H5 120.1(4) . . ?
 C24 C5 C9 119.9(7) . . ?
 C11 C6 H6 120.0(4) . . ?
 C34 C6 H6 120.0(5) . . ?
 C34 C6 C11 119.9(7) . . ?
 C40 N1 C37 120.4(8) . . ?
 C48 N1 C37 118.8(8) . . ?
 C48 N1 C40 120.8(8) . . ?
 N2 C8 H8 119.8(5) . . ?
 C51 C8 H8 119.8(7) . . ?
 C51 C8 N2 120.3(9) . . ?
 C15 C9 C5 117.9(7) . . ?
 C27 C9 C5 118.0(7) . . ?
 C27 C9 C15 124.1(7) . . ?
 H10 C10 C2 118.8(4) . . ?
 C27 C10 C2 122.3(7) . . ?
 C27 C10 H10 118.8(5) . . ?
 C14 C11 C6 117.2(6) . . ?
 C18 C11 C6 119.9(7) . . ?
 C18 C11 C14 122.8(6) . . ?
 C25 C12 H12 121.2(5) . . ?
 C45 C12 H12 121.2(6) . . ?
 C45 C12 C25 117.5(9) . . ?
 C15 C13 H13 117.4(5) . . ?
 C28 C13 H13 117.4(4) . . ?
 C28 C13 C15 125.2(7) . . ?
 H14 C14 C11 118.8(4) . . ?
 C30 C14 C11 122.5(7) . . ?
 C30 C14 H14 118.8(4) . . ?
 C13 C15 C9 124.0(7) . . ?
 H15 C15 C9 118.0(4) . . ?
 H15 C15 C13 118.0(5) . . ?
 C39 N2 C8 119.5(8) . . ?
 C49 N2 C8 119.3(8) . . ?
 C49 N2 C39 121.2(8) . . ?
 C11 C18 C2 116.0(6) . . ?
 C31 C18 C2 122.2(6) . . ?
 C31 C18 C11 121.8(7) . . ?
 C31 C20 C26 120.1(7) . . ?
 C43 C20 C26 119.7(7) . . ?
 C43 C20 C31 120.0(7) . . ?
 C28 C23 H23 119.4(5) . . ?
 C40 C23 H23 119.4(6) . . ?
 C40 C23 C28 121.1(9) . . ?
 C5 C24 C2 122.0(7) . . ?
 H24 C24 C2 119.0(4) . . ?
 H24 C24 C5 119.0(4) . . ?
 C31 C25 C12 121.4(7) . . ?
 C33 C25 C12 117.7(8) . . ?
 C33 C25 C31 120.9(8) . . ?
 H26 C26 C20 119.9(4) . . ?
 C35 C26 C20 120.3(7) . . ?
 C35 C26 H26 119.9(5) . . ?
 C10 C27 C9 121.6(7) . . ?
 H27 C27 C9 119.2(5) . . ?
 H27 C27 C10 119.2(5) . . ?
 C13 C28 C4 118.4(7) . . ?
 C23 C28 C4 116.5(8) . . ?
 C23 C28 C13 125.1(8) . . ?
 C30 C29 H29 119.2(5) . . ?
 C34 C29 H29 119.2(4) . . ?
 C34 C29 C30 121.6(7) . . ?
 C29 C30 C14 117.8(7) . . ?
 H30 C30 C14 121.1(4) . . ?
 H30 C30 C29 121.1(5) . . ?
 C20 C31 C18 122.4(7) . . ?
 C25 C31 C18 124.0(6) . . ?
 C25 C31 C20 113.6(6) . . ?
 H33 C33 C25 119.2(5) . . ?
 C44 C33 C25 121.5(10) . . ?
 C44 C33 H33 119.2(7) . . ?
 C29 C34 C6 120.9(7) . . ?
 H34 C34 C6 119.5(5) . . ?
 H34 C34 C29 119.5(4) . . ?
 H35 C35 C26 120.3(5) . . ?
 C41 C35 C26 119.4(7) . . ?
 C41 C35 H35 120.3(5) . . ?
 N1 C37 C4 120.5(9) . . ?
 H37 C37 C4 119.8(5) . . ?
 H37 C37 N1 119.8(5) . . ?
 C39 C38 H38 119.8(7) . . ?
 C53 C38 H38 119.8(6) . . ?
 C53 C38 C39 120.4(10) . . ?
 C38 C39 N2 122.5(10) . . ?
 H39 C39 N2 118.7(6) . . ?
 H39 C39 C38 118.7(7) . . ?
 C23 C40 N1 121.6(9) . . ?
 H40 C40 N1 119.2(5) . . ?
 H40 C40 C23 119.2(6) . . ?
 H41 C41 C35 119.3(5) . . ?
 C42 C41 C35 121.4(8) . . ?
 C42 C41 H41 119.3(5) . . ?
 H42 C42 C41 120.7(6) . . ?
 C43 C42 C41 118.5(9) . . ?
 C43 C42 H42 120.7(5) . . ?
 C42 C43 C20 120.5(8) . . ?
 H43 C43 C20 119.7(4) . . ?
 H43 C43 C42 119.7(5) . . ?
 H44 C44 C33 119.2(7) . . ?
 C47 C44 C33 121.5(10) . . ?
 C47 C44 H44 119.2(6) . . ?
 H45 C45 C12 118.1(6) . . ?
 C47 C45 C12 123.8(10) . . ?
 C47 C45 H45 118.1(7) . . ?
 C50 C46 H46 126.4(13) . . ?
 C53 C46 H46 126.4(7) . . ?
 C53 C46 C50 107.2(15) . . ?
 C45 C47 C44 117.8(9) . . ?
 C50 C47 C44 110.0(11) . . ?
 C50 C47 C45 132.2(12) . . ?
 H48a C48 N1 109.5 . . ?
 H48b C48 N1 109.5 . . ?
 H48b C48 H48a 109.5 . . ?
 H48c C48 N1 109.5 . . ?
 H48c C48 H48a 109.5 . . ?
 H48c C48 H48b 109.5 . . ?
 H49a C49 N2 109.5 . . ?
 H49b C49 N2 109.5 . . ?
 H49b C49 H49a 109.5 . . ?
 H49c C49 N2 109.5 . . ?
 H49c C49 H49a 109.5 . . ?
 H49c C49 H49b 109.5 . . ?
 C47 C50 C46 109.3(15) . . ?
 H50 C50 C46 125.3(13) . . ?
 H50 C50 C47 125.3(7) . . ?
 H51 C51 C8 119.1(7) . . ?
 C53 C51 C8 121.9(10) . . ?
 C53 C51 H51 119.1(7) . . ?
 C46 C53 C38 109.4(11) . . ?
 C51 C53 C38 115.3(9) . . ?
 C51 C53 C46 135.2(12) . . ?

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
 C2 C10 C27 C9 1.1(9) . . . . ?
 C2 C18 C11 C6 -37.7(8) . . . . ?
 C2 C18 C11 C14 138.8(6) . . . . ?
 C2 C18 C31 C20 -12.7(9) . . . . ?
 C2 C18 C31 C25 166.3(7) . . . . ?
 C2 C24 C5 C9 -2.8(8) . . . . ?
 C4 C28 C13 C15 179.0(6) . . . . ?
 C4 C28 C23 C40 -2.6(9) . . . . ?
 C4 C37 N1 C40 1.0(10) . . . . ?
 C4 C37 N1 C48 179.4(7) . . . . ?
 C5 C9 C15 C13 167.1(6) . . . . ?
 C5 C9 C27 C10 -3.6(8) . . . . ?
 C6 C11 C14 C30 0.9(9) . . . . ?
 C6 C11 C18 C31 139.6(7) . . . . ?
 C6 C34 C29 C30 4.5(10) . . . . ?
 N1 C40 C23 C28 2.0(11) . . . . ?
 C8 N2 C39 C38 -1.4(10) . . . . ?
 C8 C51 C53 C38 -1.1(12) . . . . ?
 C8 C51 C53 C46 -177.7(8) . . . . ?
 C9 C15 C13 C28 -177.6(6) . . . . ?
 C11 C14 C30 C29 -1.0(8) . . . . ?
 C11 C18 C31 C20 170.2(7) . . . . ?
 C11 C18 C31 C25 -10.9(9) . . . . ?
 C12 C25 C31 C18 -64.5(8) . . . . ?
 C12 C25 C31 C20 114.6(7) . . . . ?
 C12 C25 C33 C44 4.2(9) . . . . ?
 C12 C45 C47 C44 3.2(11) . . . . ?
 C12 C45 C47 C50 -174.9(8) . . . . ?
 C13 C28 C23 C40 178.3(8) . . . . ?
 C14 C30 C29 C34 -1.7(9) . . . . ?
 N2 C39 C38 C53 1.2(11) . . . . ?
 C18 C31 C20 C26 126.1(8) . . . . ?
 C18 C31 C20 C43 -59.4(9) . . . . ?
 C18 C31 C25 C33 117.8(8) . . . . ?
 C20 C26 C35 C41 0.7(9) . . . . ?
 C20 C31 C25 C33 -63.2(7) . . . . ?
 C20 C43 C42 C41 5.1(12) . . . . ?
 C25 C33 C44 C47 -3.6(10) . . . . ?
 C26 C35 C41 C42 2.2(10) . . . . ?
 C33 C44 C47 C45 -0.2(11) . . . . ?
 C33 C44 C47 C50 178.3(9) . . . . ?
 C35 C41 C42 C43 -5.0(11) . . . . ?
 C38 C53 C46 C50 177.3(10) . . . . ?
 C44 C47 C50 C46 173.1(10) . . . . ?
 C45 C47 C50 C46 -8.7(12) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
