data_4
_audit_creation_date               2020-04-09
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C21 H12), 0.5(C H2 Cl2), 0.5(C6 H14)'
_chemical_formula_sum              'C45.50 H32 Cl'
_chemical_formula_weight           614.16
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H Cl'
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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     11.4850(3)
_cell_length_b                     11.7900(3)
_cell_length_c                     12.1794(3)
_cell_angle_alpha                  107.588(2)
_cell_angle_beta                   92.5269(19)
_cell_angle_gamma                  101.5278(19)
_cell_volume                       1530.71(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7469
_cell_measurement_temperature      123(2)
_cell_measurement_theta_max        27.2240
_cell_measurement_theta_min        1.7810
_shelx_estimated_absorpt_T_max     0.984
_shelx_estimated_absorpt_T_min     0.976
_exptl_absorpt_coefficient_mu      0.160
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81540
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.333
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               644
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0444
_diffrn_reflns_av_unetI/netI       0.0549
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.834
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              18175
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.834
_diffrn_reflns_theta_full          25.000
_diffrn_reflns_theta_max           27.884
_diffrn_reflns_theta_min           1.765
_diffrn_ambient_temperature        123(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.8140
_diffrn_detector_type              'Pilatus 200K'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.834
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -45.00  73.00   0.50   55.00    --  -10.74  41.00 -99.00  236
  2  ω    -23.00  86.00   0.50   55.00    --   11.29  41.00 -99.00  218
  3  ω     -7.00  40.00   0.50   55.00    --  -10.74 -99.00  90.00   94
  4  ω    -14.00  61.00   0.50   55.00    --   11.29 -99.00 120.00  150
  5  ω     -5.00  22.00   0.50   55.00    --  -10.74 -99.00 -30.00   54
  6  ω    -68.00  30.00   0.50   55.00    --   11.29 -41.00 107.00  196
  7  ω    -92.00 -61.00   0.50   55.00    --  -10.74-179.00-120.00   62
  8  ω     38.00  68.00   0.50   55.00    --   11.29 179.00 120.00   60
  9  ω     46.00  95.00   0.50   55.00    --   11.29 179.00  90.00   98
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'Mitegen 50um'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0346419000
_diffrn_orient_matrix_UB_12        -0.0330119000
_diffrn_orient_matrix_UB_13        0.0318416000
_diffrn_orient_matrix_UB_21        0.0455254000
_diffrn_orient_matrix_UB_22        -0.0322573000
_diffrn_orient_matrix_UB_23        0.0021896000
_diffrn_orient_matrix_UB_31        0.0273963000
_diffrn_orient_matrix_UB_32        0.0454183000
_diffrn_orient_matrix_UB_33        0.0525457000
_diffrn_oxdiff_digest_frames
;
0102a7f271436d8e6e57f9a9dcda62749700025acb9
;
_diffrn_oxdiff_digest_hkl
;
01b8e569f4b8789eeb9bab7794fbd716c9774d
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4249
_reflns_number_total               6100
_reflns_odcompleteness_completeness  99.74
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.01
_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         'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max           0.798
_refine_diff_density_min           -0.377
_refine_diff_density_rms           0.054
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       460
_refine_ls_number_reflns           6100
_refine_ls_number_restraints       42
_refine_ls_R_factor_all            0.0903
_refine_ls_R_factor_gt             0.0582
_refine_ls_restrained_S_all        1.092
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0829P)²+0.8066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1543
_refine_ls_wR_factor_ref           0.1702
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C47
 2.54 with sigma of 0.02
 C48-C50
 2.54 with sigma of 0.02
 C46-C47 = C47-C48 = C48-C49 = C49-C50 = C50-C51
 1.54 with sigma of 0.01
 C51-C49
 2.54 with sigma of 0.02
 C46-C48
 2.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C46, C47, C48, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C43(0.5) H0AA(0.5) H0AB(0.5) Cl44(0.5) Cl45(0.5) C51(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C50(0.5) H1BA(0.5) H1BB(0.5) C49(0.5) H1CA(0.5)
 H1CB(0.5) C48(0.5) H1DA(0.5) H1DB(0.5) C47(0.5) H1EA(0.5) H1EB(0.5) C46(0.5)
 H1FA(0.5) H1FB(0.5) H1FC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29(H9A,H9B), C36(H14A,H14B), C1(H25A,H25B), C15(H35A,H35B), C22(H17A,H17B),
 C8(H42A,H42B), C43(H0AA,H0AB), C50(H1BA,H1BB), C49(H1CA,H1CB), C48(H1DA,H1DB),
 C47(H1EA,H1EB)
6.b Me refined with riding coordinates:
 C51(H1AA,H1AB,H1AC), C46(H1FA,H1FB,H1FC)
6.c Aromatic/amide H refined with riding coordinates:
 C32(H21), C41(H3), C35(H11), C3(H41), C24(H18), C21(H29), C6(H40), C38(H16),
 C14(H33), C18(H23), C11(H37), C27(H7)
;
_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
 C20 C 0.2196(2) 0.7296(2) 0.3581(2) 0.0286(5) Uani 1 1 d . . . . .
 C13 C 0.3751(2) 0.6301(2) 0.3848(2) 0.0283(5) Uani 1 1 d . . . . .
 C10 C 0.1971(2) 0.7459(2) 0.4741(2) 0.0297(5) Uani 1 1 d . . . . .
 C39 C 0.8906(2) 0.6990(2) 0.7928(2) 0.0308(5) Uani 1 1 d . . . . .
 C21 C 0.3037(2) 0.6636(2) 0.3110(2) 0.0287(5) Uani 1 1 d . . . . .
 H21 H 0.311616 0.642141 0.230430 0.034 Uiso 1 1 calc R . . . .
 C19 C 0.1806(2) 0.8261(2) 0.3223(2) 0.0289(5) Uani 1 1 d . . . . .
 C8 C 0.13536(19) 0.8999(2) 0.4174(2) 0.0300(5) Uani 1 1 d . . . . .
 C2 C 0.4795(2) 0.6770(2) 0.5666(2) 0.0291(5) Uani 1 1 d . . . . .
 C12 C 0.3613(2) 0.6596(2) 0.5036(2) 0.0291(5) Uani 1 1 d . . . . .
 C1 C 0.5616(2) 0.6559(2) 0.4842(2) 0.0299(5) Uani 1 1 d . . . . .
 C26 C 0.8981(2) 0.8298(2) 1.0249(2) 0.0320(6) Uani 1 1 d . . . . .
 C3 C 0.5198(2) 0.7488(2) 0.6818(2) 0.0303(5) Uani 1 1 d . . . . .
 H3 H 0.468158 0.751953 0.740976 0.036 Uiso 1 1 calc R . . . .
 C11 C 0.2660(2) 0.7094(2) 0.5469(2) 0.0308(5) Uani 1 1 d . . . . .
 H11 H 0.249051 0.717905 0.624298 0.037 Uiso 1 1 calc R . . . .
 C22 C 1.2446(2) 0.4328(2) 0.7878(2) 0.0323(6) Uani 1 1 d . . . . .
 C6 C 0.2025(2) 1.0722(2) 0.3540(2) 0.0314(6) Uani 1 1 d . . . . .
 C4 C 0.6370(2) 0.8149(2) 0.7066(2) 0.0307(5) Uani 1 1 d . . . . .
 C28 C 1.2620(2) 0.3117(2) 0.9480(2) 0.0314(5) Uani 1 1 d . . . . .
 C30 C 1.32599(19) 0.4874(2) 0.8895(2) 0.0322(6) Uani 1 1 d . . . . .
 C41 C 0.9987(2) 0.8511(2) 0.9697(2) 0.0322(6) Uani 1 1 d . . . . .
 H41 H 1.066399 0.914244 1.007956 0.039 Uiso 1 1 calc R . . . .
 C18 C 0.2201(2) 0.8715(2) 0.2338(2) 0.0299(5) Uani 1 1 d . . . . .
 H18 H 0.237934 0.819067 0.163593 0.036 Uiso 1 1 calc R . . . .
 C29 C 1.3366(2) 0.4269(2) 0.9689(2) 0.0325(6) Uani 1 1 d . . . . .
 H29 H 1.393139 0.462534 1.036046 0.039 Uiso 1 1 calc R . . . .
 C40 C 0.7885(2) 0.6810(2) 0.8470(2) 0.0309(6) Uani 1 1 d . . . . .
 H40 H 0.715561 0.630592 0.804179 0.037 Uiso 1 1 calc R . . . .
 C34 C 1.2070(2) 0.5301(2) 0.7535(2) 0.0323(6) Uani 1 1 d . . . . .
 C16 C 0.6804(2) 0.7190(2) 0.5112(2) 0.0319(6) Uani 1 1 d . . . . .
 H16 H 0.736972 0.702627 0.457205 0.038 Uiso 1 1 calc R . . . .
 C15 C 0.2327(2) 0.9951(2) 0.2514(2) 0.0301(5) Uani 1 1 d . . . . .
 C27 C 0.7952(2) 0.7389(2) 0.9663(2) 0.0305(5) Uani 1 1 d . . . . .
 C32 C 1.0479(2) 0.6189(2) 0.7117(2) 0.0314(6) Uani 1 1 d . . . . .
 C38 C 0.9980(2) 0.7769(2) 0.8555(2) 0.0310(5) Uani 1 1 d . . . . .
 C9 C 0.1178(2) 0.8369(2) 0.5092(2) 0.0346(6) Uani 1 1 d . . . . .
 H9A H 0.033207 0.795287 0.505742 0.042 Uiso 1 1 calc R . . . .
 H9B H 0.145072 0.895119 0.588071 0.042 Uiso 1 1 calc R . . . .
 C31 C 1.0976(2) 0.7259(2) 0.8047(2) 0.0320(6) Uani 1 1 d . . . . .
 C24 C 1.1929(2) 0.2512(2) 0.8400(2) 0.0331(6) Uani 1 1 d . . . . .
 C14 C 0.4952(2) 0.5969(2) 0.3639(2) 0.0314(5) Uani 1 1 d . . . . .
 H14A H 0.487389 0.507403 0.337259 0.038 Uiso 1 1 calc R . . . .
 H14B H 0.534472 0.632005 0.307053 0.038 Uiso 1 1 calc R . . . .
 C36 C 1.2648(2) 0.6433(2) 0.8355(2) 0.0334(6) Uani 1 1 d . . . . .
 C5 C 0.7141(2) 0.8068(2) 0.6194(2) 0.0310(5) Uani 1 1 d . . . . .
 C33 C 1.1030(2) 0.5217(2) 0.6845(2) 0.0326(6) Uani 1 1 d . . . . .
 H33 H 1.071007 0.450657 0.620418 0.039 Uiso 1 1 calc R . . . .
 C23 C 1.1838(2) 0.3106(2) 0.7592(2) 0.0330(6) Uani 1 1 d . . . . .
 H23 H 1.137529 0.269672 0.686160 0.040 Uiso 1 1 calc R . . . .
 C25 C 0.8933(2) 0.8619(2) 1.1545(2) 0.0353(6) Uani 1 1 d . . . . .
 H25A H 0.861898 0.936214 1.185738 0.042 Uiso 1 1 calc R . . . .
 H25B H 0.972772 0.873133 1.196339 0.042 Uiso 1 1 calc R . . . .
 C37 C 1.2121(2) 0.7421(2) 0.8604(2) 0.0343(6) Uani 1 1 d . . . . .
 H37 H 1.252034 0.818866 0.913660 0.041 Uiso 1 1 calc R . . . .
 C35 C 1.3632(2) 0.6237(2) 0.9105(2) 0.0351(6) Uani 1 1 d . . . . .
 H35A H 1.442713 0.646409 0.884944 0.042 Uiso 1 1 calc R . . . .
 H35B H 1.364415 0.670697 0.993220 0.042 Uiso 1 1 calc R . . . .
 C17 C 0.3137(2) 1.0704(2) 0.1914(2) 0.0340(6) Uani 1 1 d . . . . .
 H17A H 0.377810 1.030120 0.158393 0.041 Uiso 1 1 calc R . . . .
 H17B H 0.268159 1.087720 0.129770 0.041 Uiso 1 1 calc R . . . .
 C7 C 0.14398(19) 1.0225(2) 0.4327(2) 0.0320(6) Uani 1 1 d . . . . .
 H7 H 0.111009 1.071580 0.495032 0.038 Uiso 1 1 calc R . . . .
 C42 C 0.9180(2) 0.6144(2) 0.6807(2) 0.0335(6) Uani 1 1 d . . . . .
 H42A H 0.868144 0.530746 0.661974 0.040 Uiso 1 1 calc R . . . .
 H42B H 0.907214 0.645574 0.614857 0.040 Uiso 1 1 calc R . . . .
 C0AA C 0.9882(6) 0.5429(6) 0.9875(6) 0.0572(16) Uani 0.5 1 d . . P A -1
 H0AA H 1.027374 0.579906 0.931839 0.069 Uiso 0.5 1 calc R . P A -1
 H0AB H 0.925905 0.587129 1.018480 0.069 Uiso 0.5 1 calc R . P A -1
 Cl1 Cl 1.0927(2) 0.5559(2) 1.09961(19) 0.0643(6) Uani 0.5 1 d . . P A -1
 Cl2 Cl 0.9229(2) 0.3898(2) 0.9175(2) 0.0774(7) Uani 0.5 1 d . . P A -1
 C1A C 0.5807(13) 0.9331(14) 0.2095(8) 0.102(3) Uani 0.5 1 d D U P B -1
 H1AA H 0.630743 0.881802 0.164734 0.153 Uiso 0.5 1 calc R . P B -1
 H1AB H 0.498157 0.904668 0.172156 0.153 Uiso 0.5 1 calc R . P B -1
 H1AC H 0.610992 1.017991 0.212630 0.153 Uiso 0.5 1 calc R . P B -1
 C1B C 0.5843(11) 0.9247(12) 0.3388(8) 0.081(3) Uani 0.5 1 d D U P B -1
 H1BA H 0.555084 0.838605 0.335183 0.097 Uiso 0.5 1 calc R . P B -1
 H1BB H 0.667981 0.951990 0.375679 0.097 Uiso 0.5 1 calc R . P B -1
 C1C C 0.5089(10) 1.0018(11) 0.4114(8) 0.088(3) Uani 0.5 1 d D U P B -1
 H1CA H 0.426429 0.978033 0.371789 0.106 Uiso 0.5 1 calc R . P B -1
 H1CB H 0.541326 1.088511 0.418988 0.106 Uiso 0.5 1 calc R . P B -1
 C1D C 0.5054(14) 0.9884(15) 0.5305(8) 0.128(5) Uani 0.5 1 d D U P B -1
 H1DA H 0.586245 1.016871 0.573893 0.154 Uiso 0.5 1 calc R . P B -1
 H1DB H 0.474071 0.902144 0.525207 0.154 Uiso 0.5 1 calc R . P B -1
 C1E C 0.4183(11) 1.0714(10) 0.5922(10) 0.129(5) Uani 0.5 1 d D U P B -1
 H1EA H 0.446407 1.157456 0.595439 0.155 Uiso 0.5 1 calc R . P B -1
 H1EB H 0.335200 1.039995 0.554012 0.155 Uiso 0.5 1 calc R . P B -1
 C1F C 0.4303(12) 1.0557(14) 0.7161(11) 0.131(5) Uani 0.5 1 d D U P B -1
 H1FA H 0.380459 1.102790 0.766091 0.196 Uiso 0.5 1 calc R . P B -1
 H1FB H 0.404029 0.969227 0.709116 0.196 Uiso 0.5 1 calc R . P B -1
 H1FC H 0.514028 1.085412 0.750093 0.196 Uiso 0.5 1 calc R . P B -1


_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
 C20 C10 1.409(3) . ?
 C20 C21 1.395(3) . ?
 C20 C19 1.474(3) . ?
 C13 C21 1.384(3) . ?
 C13 C12 1.405(3) . ?
 C13 C14 1.519(3) . ?
 C10 C11 1.380(3) . ?
 C10 C9 1.521(3) . ?
 C39 C40 1.381(3) . ?
 C39 C38 1.410(3) . ?
 C39 C42 1.516(4) . ?
 C19 C8 1.412(3) . ?
 C19 C18 1.395(3) . ?
 C8 C9 1.518(3) . ?
 C8 C7 1.383(3) . ?
 C2 C12 1.475(3) . ?
 C2 C1 1.408(3) . ?
 C2 C3 1.403(3) . ?
 C12 C11 1.393(3) . ?
 C1 C16 1.390(3) . ?
 C1 C14 1.512(3) . ?
 C26 C41 1.381(3) . ?
 C26 C27 1.418(3) . ?
 C26 C25 1.513(4) . ?
 C3 C4 1.383(3) . ?
 C22 C30 1.414(3) . ?
 C22 C34 1.465(4) . ?
 C22 C23 1.399(3) . ?
 C6 C15 1.410(3) . ?
 C6 C5 1.485(3) 2_676 ?
 C6 C7 1.397(3) . ?
 C4 C5 1.406(3) . ?
 C4 C17 1.519(3) 2_676 ?
 C28 C29 1.396(3) . ?
 C28 C27 1.469(3) 2_767 ?
 C28 C24 1.408(3) . ?
 C30 C29 1.379(3) . ?
 C30 C35 1.516(3) . ?
 C41 C38 1.400(3) . ?
 C18 C15 1.383(3) . ?
 C40 C27 1.397(3) . ?
 C34 C36 1.414(3) . ?
 C34 C33 1.399(3) . ?
 C16 C5 1.389(3) . ?
 C15 C17 1.520(3) . ?
 C32 C31 1.411(3) . ?
 C32 C33 1.379(4) . ?
 C32 C42 1.509(3) . ?
 C38 C31 1.472(3) . ?
 C31 C37 1.402(3) . ?
 C24 C23 1.382(4) . ?
 C24 C25 1.515(3) 2_767 ?
 C36 C37 1.379(4) . ?
 C36 C35 1.518(3) . ?
 C0AA Cl1 1.727(6) . ?
 C0AA Cl2 1.738(7) . ?
 C1A C1B 1.607(8) . ?
 C1B C1C 1.502(8) . ?
 C1C C1D 1.507(8) . ?
 C1D C1E 1.592(9) . ?
 C1E C1F 1.578(9) . ?

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
 C10 C20 C19 108.1(2) . . ?
 C21 C20 C10 120.2(2) . . ?
 C21 C20 C19 127.6(2) . . ?
 C21 C13 C12 120.8(2) . . ?
 C21 C13 C14 126.8(2) . . ?
 C12 C13 C14 109.8(2) . . ?
 C20 C10 C9 109.5(2) . . ?
 C11 C10 C20 121.2(2) . . ?
 C11 C10 C9 127.0(2) . . ?
 C40 C39 C38 120.9(2) . . ?
 C40 C39 C42 126.6(2) . . ?
 C38 C39 C42 109.4(2) . . ?
 C13 C21 C20 118.2(2) . . ?
 C8 C19 C20 108.0(2) . . ?
 C18 C19 C20 127.4(2) . . ?
 C18 C19 C8 120.2(2) . . ?
 C19 C8 C9 109.5(2) . . ?
 C7 C8 C19 120.8(2) . . ?
 C7 C8 C9 126.9(2) . . ?
 C1 C2 C12 107.8(2) . . ?
 C3 C2 C12 127.0(2) . . ?
 C3 C2 C1 120.3(2) . . ?
 C13 C12 C2 107.6(2) . . ?
 C11 C12 C13 120.6(2) . . ?
 C11 C12 C2 127.0(2) . . ?
 C2 C1 C14 109.9(2) . . ?
 C16 C1 C2 120.6(2) . . ?
 C16 C1 C14 126.1(2) . . ?
 C41 C26 C27 121.0(2) . . ?
 C41 C26 C25 126.4(2) . . ?
 C27 C26 C25 109.5(2) . . ?
 C4 C3 C2 117.9(2) . . ?
 C10 C11 C12 117.9(2) . . ?
 C30 C22 C34 108.2(2) . . ?
 C23 C22 C30 120.1(2) . . ?
 C23 C22 C34 127.6(2) . . ?
 C15 C6 C5 107.2(2) . 2_676 ?
 C7 C6 C15 120.2(2) . . ?
 C7 C6 C5 127.1(2) . 2_676 ?
 C3 C4 C5 120.8(2) . . ?
 C3 C4 C17 126.2(2) . 2_676 ?
 C5 C4 C17 109.9(2) . 2_676 ?
 C29 C28 C27 127.2(2) . 2_767 ?
 C29 C28 C24 120.4(2) . . ?
 C24 C28 C27 107.6(2) . 2_767 ?
 C22 C30 C35 109.3(2) . . ?
 C29 C30 C22 121.0(2) . . ?
 C29 C30 C35 127.1(2) . . ?
 C26 C41 C38 118.0(2) . . ?
 C15 C18 C19 118.2(2) . . ?
 C30 C29 C28 118.1(2) . . ?
 C39 C40 C27 118.4(2) . . ?
 C36 C34 C22 108.1(2) . . ?
 C33 C34 C22 127.9(2) . . ?
 C33 C34 C36 119.9(2) . . ?
 C5 C16 C1 118.0(2) . . ?
 C6 C15 C17 110.0(2) . . ?
 C18 C15 C6 120.9(2) . . ?
 C18 C15 C17 126.0(2) . . ?
 C26 C27 C28 107.6(2) . 2_767 ?
 C40 C27 C26 119.9(2) . . ?
 C40 C27 C28 127.3(2) . 2_767 ?
 C31 C32 C42 109.7(2) . . ?
 C33 C32 C31 120.7(2) . . ?
 C33 C32 C42 126.6(2) . . ?
 C39 C38 C31 107.7(2) . . ?
 C41 C38 C39 120.3(2) . . ?
 C41 C38 C31 126.6(2) . . ?
 C8 C9 C10 101.08(19) . . ?
 C32 C31 C38 107.5(2) . . ?
 C37 C31 C32 120.3(2) . . ?
 C37 C31 C38 127.1(2) . . ?
 C28 C24 C25 109.9(2) . 2_767 ?
 C23 C24 C28 120.9(2) . . ?
 C23 C24 C25 126.3(2) . 2_767 ?
 C1 C14 C13 100.55(18) . . ?
 C34 C36 C35 109.3(2) . . ?
 C37 C36 C34 121.0(2) . . ?
 C37 C36 C35 126.9(2) . . ?
 C4 C5 C6 107.7(2) . 2_676 ?
 C16 C5 C6 126.8(2) . 2_676 ?
 C16 C5 C4 120.7(2) . . ?
 C32 C33 C34 118.5(2) . . ?
 C24 C23 C22 118.2(2) . . ?
 C26 C25 C24 100.36(19) . 2_767 ?
 C36 C37 C31 117.9(2) . . ?
 C30 C35 C36 101.34(19) . . ?
 C4 C17 C15 100.03(19) 2_676 . ?
 C8 C7 C6 118.2(2) . . ?
 C32 C42 C39 100.46(19) . . ?
 Cl1 C0AA Cl2 109.7(3) . . ?
 C1C C1B C1A 111.8(7) . . ?
 C1B C1C C1D 112.2(7) . . ?
 C1C C1D C1E 105.1(7) . . ?
 C1F C1E C1D 99.4(8) . . ?

_olex2_exptl_crystal_mounting_method  Loop
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.821
_oxdiff_exptl_absorpt_empirical_full_min  0.494
