data_18112708
_audit_creation_date               2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H37 N2 O4, 2(C H2 Cl2)'
_chemical_formula_sum              'C44 H41 Cl4 N2 O4'
_chemical_formula_weight           803.59
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N'
_chemical_oxdiff_usercomment       MS-02
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'
 'Cl' 'Cl' 0.3639 0.7018 '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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     24.3715(3)
_cell_length_b                     8.78720(10)
_cell_length_c                     37.3337(4)
_cell_angle_alpha                  90
_cell_angle_beta                   95.6710(10)
_cell_angle_gamma                  90
_cell_volume                       7956.15(16)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      18000
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        74.4370
_cell_measurement_theta_min        4.1160
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.067
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.49193
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.342
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3352
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0248
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -28
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -46
_diffrn_reflns_number              30175
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.983
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.182
_diffrn_reflns_theta_min           3.645
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2913
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -114.00 -20.00   1.00    4.98    --  -41.14 -38.00  90.00   94
  2  ω    -76.00 -50.00   1.00    4.98    --  -41.14 -38.00  30.00   26
  3  ω    -82.00 -15.00   1.00    4.98    --  -41.14 -57.00  30.00   67
  4  ω    -53.00 -27.00   1.00    4.98    --  -41.14 -38.00 -60.00   26
  5  ω    -67.00  31.00   1.00    4.98    --  -41.14  57.00-120.00   98
  6  ω     23.00  84.00   1.00    4.98    --   41.14-125.00 -30.00   61
  7  ω     27.00  86.00   1.00    4.98    --   41.14-125.00 120.00   59
  8  ω     78.00 105.00   1.00   18.00    --  107.79  77.00 -30.00   27
  9  ω     75.00 100.00   1.00   18.00    --  107.79  77.00   0.00   25
 10  ω     77.00 111.00   1.00   18.00    --  107.79-104.00 -89.00   34
 11  ω     82.00 178.00   1.00   18.00    --  107.79  45.00  60.00   96
 12  ω    128.00 178.00   1.00   18.00    --  107.79  77.00   0.00   50
 13  ω    107.00 151.00   1.00   18.00    --  107.79 125.00 150.00   44
 14  ω     79.00 105.00   1.00   18.00    --  107.79  61.00  60.00   26
 15  ω     79.00 105.00   1.00   18.00    --  107.79  61.00  30.00   26
 16  ω     86.00 166.00   1.00   18.00    --  107.79  45.00  90.00   80
 17  ω     32.00 132.00   1.00   18.00    --  107.79 -77.00  60.00  100
 18  ω     76.00 101.00   1.00   18.00    --  107.79  77.00  30.00   25
 19  ω     99.00 131.00   1.00   18.00    --  107.79  45.00 -30.00   32
 20  ω     81.00 109.00   1.00   18.00    --  107.79  61.00   0.00   28
 21  ω     82.00 172.00   1.00   18.00    --  107.79  30.00-120.00   90
 22  ω     82.00 107.00   1.00   18.00    --  107.79  45.00   0.00   25
 23  ω    115.00 176.00   1.00   18.00    --  107.79  77.00 -30.00   61
 24  ω     43.00  69.00   1.00   18.00    --  107.79-104.00 -89.00   26
 25  ω     82.00 124.00   1.00   18.00    --  107.79  45.00  30.00   42
 26  ω     46.00 136.00   1.00   18.00    --  107.79 -30.00  30.00   90
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0201354000
_diffrn_orient_matrix_UB_12        -0.0945748000
_diffrn_orient_matrix_UB_13        0.0309080000
_diffrn_orient_matrix_UB_21        -0.0498427000
_diffrn_orient_matrix_UB_22        -0.0547909000
_diffrn_orient_matrix_UB_23        -0.0252911000
_diffrn_orient_matrix_UB_31        0.0338054000
_diffrn_orient_matrix_UB_32        -0.1370868000
_diffrn_orient_matrix_UB_33        -0.0112032000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7328
_reflns_number_total               7951
_reflns_odcompleteness_completeness  99.88
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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           0.906
_refine_diff_density_min           -0.983
_refine_diff_density_rms           0.068
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       518
_refine_ls_number_reflns           7951
_refine_ls_number_restraints       18
_refine_ls_R_factor_all            0.0600
_refine_ls_R_factor_gt             0.0568
_refine_ls_restrained_S_all        1.091
_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)+(0.0841P)²+16.5913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1553
_refine_ls_wR_factor_ref           0.1589
_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. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl3A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C44 \\sim C44A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Cl4 \\sim Cl4A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Others
 Fixed Sof: C44(0.5) H44A(0.5) H44B(0.5) Cl3(0.5) Cl4(0.5) C44A(0.5) H44C(0.5)
 H44D(0.5) Cl3A(0.5) Cl4A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C44A(H44C,H44D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38)
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 C1 C 0.38495(9) 0.3396(3) 0.44393(6) 0.0306(5) Uani 1 1 d . . . . .
 C2 C 0.38730(9) 0.2584(3) 0.41208(6) 0.0305(5) Uani 1 1 d . . . . .
 H2 H 0.355720 0.247876 0.396136 0.037 Uiso 1 1 calc R . . . .
 C3 C 0.43620(9) 0.1935(3) 0.40402(6) 0.0273(4) Uani 1 1 d . . . . .
 H3 H 0.436903 0.136571 0.383069 0.033 Uiso 1 1 calc R . . . .
 C4 C 0.48473(8) 0.2122(2) 0.42699(5) 0.0236(4) Uani 1 1 d . . . . .
 C5 C 0.48176(9) 0.2926(2) 0.45891(6) 0.0267(4) Uani 1 1 d . . . . .
 H5 H 0.513433 0.304906 0.474694 0.032 Uiso 1 1 calc R . . . .
 C6 C 0.43220(9) 0.3549(3) 0.46763(6) 0.0304(5) Uani 1 1 d . . . . .
 H6 H 0.430793 0.406516 0.489264 0.037 Uiso 1 1 calc R . . . .
 C7 C 0.57957(8) 0.1294(2) 0.44528(5) 0.0220(4) Uani 1 1 d . . . . .
 C8 C 0.62892(9) 0.2079(3) 0.44339(5) 0.0264(4) Uani 1 1 d . . . . .
 H8 H 0.632908 0.271677 0.423941 0.032 Uiso 1 1 calc R . . . .
 C9 C 0.67190(9) 0.1918(3) 0.47005(6) 0.0286(4) Uani 1 1 d . . . . .
 H9 H 0.705027 0.242413 0.468262 0.034 Uiso 1 1 calc R . . . .
 C10 C 0.66549(8) 0.0994(2) 0.49971(5) 0.0239(4) Uani 1 1 d . . . . .
 C11 C 0.61677(8) 0.0196(2) 0.50182(5) 0.0234(4) Uani 1 1 d . . . . .
 H11 H 0.612616 -0.042867 0.521485 0.028 Uiso 1 1 calc R . . . .
 C12 C 0.57421(8) 0.0336(2) 0.47432(5) 0.0229(4) Uani 1 1 d . . . . .
 H12 H 0.541867 -0.021710 0.475388 0.028 Uiso 1 1 calc R . . . .
 C13 C 0.54727(8) 0.1440(2) 0.38142(5) 0.0214(4) Uani 1 1 d . . . . .
 C14 C 0.52977(8) 0.2583(2) 0.35705(5) 0.0219(4) Uani 1 1 d . . . . .
 H14 H 0.511359 0.343016 0.364816 0.026 Uiso 1 1 calc R . . . .
 C15 C 0.53978(8) 0.2461(2) 0.32123(5) 0.0204(4) Uani 1 1 d . . . . .
 H15 H 0.527184 0.322107 0.305144 0.024 Uiso 1 1 calc R . . . .
 C16 C 0.56830(7) 0.1223(2) 0.30878(5) 0.0180(4) Uani 1 1 d . . . . .
 C17 C 0.58875(8) 0.0137(2) 0.33400(5) 0.0215(4) Uani 1 1 d . . . . .
 H17 H 0.610081 -0.066175 0.326707 0.026 Uiso 1 1 calc R . . . .
 C18 C 0.57780(8) 0.0228(2) 0.36980(5) 0.0226(4) Uani 1 1 d . . . . .
 H18 H 0.590902 -0.052277 0.386015 0.027 Uiso 1 1 calc R . . . .
 C19 C 0.63029(7) 0.0966(2) 0.25799(5) 0.0186(4) Uani 1 1 d . . . . .
 C20 C 0.64031(8) 0.0530(2) 0.22300(5) 0.0226(4) Uani 1 1 d . . . . .
 H20 H 0.610620 0.025875 0.206663 0.027 Uiso 1 1 calc R . . . .
 C21 C 0.69264(8) 0.0490(2) 0.21215(5) 0.0237(4) Uani 1 1 d . . . . .
 H21 H 0.697528 0.019039 0.188784 0.028 Uiso 1 1 calc R . . . .
 C22 C 0.73875(8) 0.0895(2) 0.23573(5) 0.0211(4) Uani 1 1 d . . . . .
 C23 C 0.72983(8) 0.1317(2) 0.27068(5) 0.0229(4) Uani 1 1 d . . . . .
 H23 H 0.759617 0.158732 0.286945 0.027 Uiso 1 1 calc R . . . .
 C24 C 0.67679(8) 0.1339(2) 0.28147(5) 0.0208(4) Uani 1 1 d . . . . .
 H24 H 0.672046 0.161020 0.305049 0.025 Uiso 1 1 calc R . . . .
 C25 C 0.83936(7) 0.0821(2) 0.24950(5) 0.0206(4) Uani 1 1 d . . . . .
 C26 C 0.87868(9) 0.1952(2) 0.24898(5) 0.0248(4) Uani 1 1 d . . . . .
 H26 H 0.873574 0.272973 0.232089 0.030 Uiso 1 1 calc R . . . .
 C27 C 0.92578(8) 0.1947(2) 0.27332(6) 0.0253(4) Uani 1 1 d . . . . .
 H27 H 0.952272 0.270386 0.272414 0.030 Uiso 1 1 calc R . . . .
 C28 C 0.93282(8) 0.0803(2) 0.29889(5) 0.0232(4) Uani 1 1 d . . . . .
 C29 C 0.89385(9) -0.0353(2) 0.29924(6) 0.0276(4) Uani 1 1 d . . . . .
 H29 H 0.898965 -0.113184 0.316113 0.033 Uiso 1 1 calc R . . . .
 C30 C 0.84754(8) -0.0350(2) 0.27460(6) 0.0256(4) Uani 1 1 d . . . . .
 H30 H 0.821828 -0.113116 0.274797 0.031 Uiso 1 1 calc R . . . .
 C31 C 0.79983(7) 0.1124(2) 0.18734(5) 0.0215(4) Uani 1 1 d . . . . .
 C32 C 0.77471(9) 0.2330(3) 0.16835(6) 0.0301(5) Uani 1 1 d . . . . .
 H32 H 0.751889 0.298248 0.179714 0.036 Uiso 1 1 calc R . . . .
 C33 C 0.78310(9) 0.2580(3) 0.13246(6) 0.0333(5) Uani 1 1 d . . . . .
 H33 H 0.765510 0.338326 0.119799 0.040 Uiso 1 1 calc R . . . .
 C34 C 0.81792(8) 0.1621(3) 0.11582(6) 0.0277(4) Uani 1 1 d . . . . .
 C35 C 0.84408(9) 0.0432(3) 0.13484(6) 0.0292(4) Uani 1 1 d . . . . .
 H35 H 0.867839 -0.020053 0.123706 0.035 Uiso 1 1 calc R . . . .
 C36 C 0.83505(8) 0.0181(2) 0.17037(6) 0.0257(4) Uani 1 1 d . . . . .
 H36 H 0.852646 -0.062320 0.182970 0.031 Uiso 1 1 calc R . . . .
 C37 C 0.57414(7) 0.1053(2) 0.26958(5) 0.0180(4) Uani 1 1 d . . . . .
 C38 C 0.52824(7) 0.1013(2) 0.24569(5) 0.0199(4) Uani 1 1 d . . . . .
 H38 H 0.533773 0.098299 0.221405 0.024 Uiso 1 1 calc R . . . .
 C39 C 0.33087(12) 0.4908(4) 0.48043(9) 0.0530(7) Uani 1 1 d . . . . .
 H39A H 0.356910 0.572652 0.480170 0.079 Uiso 1 1 calc GR . . . .
 H39B H 0.339325 0.430595 0.501725 0.079 Uiso 1 1 calc GR . . . .
 H39C H 0.294327 0.531669 0.480306 0.079 Uiso 1 1 calc GR . . . .
 C40 C 0.70505(10) 0.0035(3) 0.55604(7) 0.0429(6) Uani 1 1 d . . . . .
 H40A H 0.699576 -0.100551 0.548722 0.064 Uiso 1 1 calc GR . . . .
 H40B H 0.674184 0.037176 0.568068 0.064 Uiso 1 1 calc GR . . . .
 H40C H 0.738157 0.011602 0.572146 0.064 Uiso 1 1 calc GR . . . .
 C41 C 0.80854(11) 0.3076(4) 0.06153(7) 0.0459(7) Uani 1 1 d . . . . .
 H41A H 0.821652 0.309181 0.038113 0.069 Uiso 1 1 calc GR . . . .
 H41B H 0.821260 0.396891 0.074652 0.069 Uiso 1 1 calc GR . . . .
 H41C H 0.768958 0.305897 0.059023 0.069 Uiso 1 1 calc GR . . . .
 C42 C 1.01793(10) 0.1858(4) 0.32386(7) 0.0433(6) Uani 1 1 d . . . . .
 H42A H 1.033850 0.179316 0.301399 0.065 Uiso 1 1 calc GR . . . .
 H42B H 1.046091 0.169899 0.343360 0.065 Uiso 1 1 calc GR . . . .
 H42C H 1.001854 0.284676 0.326097 0.065 Uiso 1 1 calc GR . . . .
 N1 N 0.53494(7) 0.1492(2) 0.41792(4) 0.0264(4) Uani 1 1 d . . . . .
 N2 N 0.79160(7) 0.0851(2) 0.22409(4) 0.0249(4) Uani 1 1 d . . . . .
 O1 O 0.33392(7) 0.3979(2) 0.44943(6) 0.0443(4) Uani 1 1 d . . . . .
 O2 O 0.70983(6) 0.0957(2) 0.52528(4) 0.0350(4) Uani 1 1 d . . . . .
 O3 O 0.82883(7) 0.1760(2) 0.08042(4) 0.0398(4) Uani 1 1 d . . . . .
 O4 O 0.97642(6) 0.07250(18) 0.32496(4) 0.0306(3) Uani 1 1 d . . . . .
 C43 C 1.02444(11) 0.1476(3) 0.08690(7) 0.0419(6) Uani 1 1 d . . . . .
 H43A H 1.040069 0.045993 0.087159 0.050 Uiso 1 1 calc R . . . .
 H43B H 1.032598 0.191173 0.110693 0.050 Uiso 1 1 calc R . . . .
 Cl1 Cl 0.95238(3) 0.13638(8) 0.07653(2) 0.04437(17) Uani 1 1 d . . . . .
 Cl2 Cl 1.05496(3) 0.26069(8) 0.05498(2) 0.04830(18) Uani 1 1 d . . . . .
 C44 C 0.3199(6) 0.6540(14) 0.3851(3) 0.093(3) Uani 0.5 1 d . U P A 2
 H44A H 0.336056 0.674233 0.409396 0.112 Uiso 0.5 1 calc R . P A 2
 H44B H 0.329492 0.550709 0.378965 0.112 Uiso 0.5 1 calc R . P A 2
 Cl3 Cl 0.3460(4) 0.7724(12) 0.3574(3) 0.0911(18) Uani 0.5 1 d . U P A 2
 Cl4 Cl 0.2432(2) 0.6700(6) 0.38354(12) 0.0758(8) Uani 0.5 1 d . U P A 2
 C44A C 0.3245(6) 0.6221(14) 0.3673(3) 0.094(3) Uani 0.5 1 d . U P B 1
 H44C H 0.340924 0.566939 0.388212 0.112 Uiso 0.5 1 calc R . P B 1
 H44D H 0.324178 0.557954 0.346175 0.112 Uiso 0.5 1 calc R . P B 1
 Cl3A Cl 0.3609(3) 0.8090(11) 0.3611(3) 0.0930(19) Uani 0.5 1 d . U P B 1
 Cl4A Cl 0.2520(2) 0.6943(7) 0.37429(12) 0.0928(10) Uani 0.5 1 d . U 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
 C1 C2 1.392(3) . ?
 C1 C6 1.388(3) . ?
 C1 O1 1.379(3) . ?
 C2 C3 1.381(3) . ?
 C3 C4 1.400(3) . ?
 C4 C5 1.394(3) . ?
 C4 N1 1.414(3) . ?
 C5 C6 1.394(3) . ?
 C7 C8 1.394(3) . ?
 C7 C12 1.389(3) . ?
 C7 N1 1.427(2) . ?
 C8 C9 1.379(3) . ?
 C9 C10 1.394(3) . ?
 C10 C11 1.388(3) . ?
 C10 O2 1.370(2) . ?
 C11 C12 1.391(3) . ?
 C13 C14 1.394(3) . ?
 C13 C18 1.393(3) . ?
 C13 N1 1.425(2) . ?
 C14 C15 1.387(3) . ?
 C15 C16 1.395(3) . ?
 C16 C17 1.397(3) . ?
 C16 C37 1.492(2) . ?
 C17 C18 1.391(3) . ?
 C19 C20 1.406(3) . ?
 C19 C24 1.402(3) . ?
 C19 C37 1.477(2) . ?
 C20 C21 1.376(3) . ?
 C21 C22 1.403(3) . ?
 C22 C23 1.394(3) . ?
 C22 N2 1.400(2) . ?
 C23 C24 1.392(3) . ?
 C25 C26 1.382(3) . ?
 C25 C30 1.392(3) . ?
 C25 N2 1.427(2) . ?
 C26 C27 1.392(3) . ?
 C27 C28 1.385(3) . ?
 C28 C29 1.392(3) . ?
 C28 O4 1.370(2) . ?
 C29 C30 1.384(3) . ?
 C31 C32 1.384(3) . ?
 C31 C36 1.390(3) . ?
 C31 N2 1.426(3) . ?
 C32 C33 1.393(3) . ?
 C33 C34 1.386(3) . ?
 C34 C35 1.383(3) . ?
 C34 O3 1.379(3) . ?
 C35 C36 1.384(3) . ?
 C37 C38 1.361(3) . ?
 C38 C38 1.444(4) 2_655 ?
 C39 O1 1.424(3) . ?
 C40 O2 1.420(3) . ?
 C41 O3 1.418(3) . ?
 C42 O4 1.423(3) . ?
 C43 Cl1 1.763(3) . ?
 C43 Cl2 1.771(3) . ?
 C44 Cl3 1.639(16) . ?
 C44 Cl4 1.870(16) . ?
 C44A Cl3A 1.892(15) . ?
 C44A Cl4A 1.917(18) . ?

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
 C6 C1 C2 119.5(2) . . ?
 O1 C1 C2 115.5(2) . . ?
 O1 C1 C6 124.9(2) . . ?
 C3 C2 C1 120.5(2) . . ?
 C2 C3 C4 120.9(2) . . ?
 C3 C4 N1 120.40(18) . . ?
 C5 C4 C3 118.10(19) . . ?
 C5 C4 N1 121.50(18) . . ?
 C4 C5 C6 121.2(2) . . ?
 C1 C6 C5 119.8(2) . . ?
 C8 C7 N1 120.25(18) . . ?
 C12 C7 C8 119.17(18) . . ?
 C12 C7 N1 120.57(18) . . ?
 C9 C8 C7 120.68(19) . . ?
 C8 C9 C10 119.75(19) . . ?
 C11 C10 C9 120.19(18) . . ?
 O2 C10 C9 115.12(18) . . ?
 O2 C10 C11 124.69(19) . . ?
 C10 C11 C12 119.56(19) . . ?
 C7 C12 C11 120.59(18) . . ?
 C14 C13 N1 121.42(18) . . ?
 C18 C13 C14 119.09(18) . . ?
 C18 C13 N1 119.49(18) . . ?
 C15 C14 C13 120.12(18) . . ?
 C14 C15 C16 121.51(18) . . ?
 C15 C16 C17 117.65(17) . . ?
 C15 C16 C37 120.26(17) . . ?
 C17 C16 C37 122.04(17) . . ?
 C18 C17 C16 121.27(18) . . ?
 C17 C18 C13 120.15(18) . . ?
 C20 C19 C37 122.49(16) . . ?
 C24 C19 C20 116.17(17) . . ?
 C24 C19 C37 121.33(17) . . ?
 C21 C20 C19 122.11(17) . . ?
 C20 C21 C22 121.12(18) . . ?
 C23 C22 C21 117.74(17) . . ?
 C23 C22 N2 122.09(17) . . ?
 N2 C22 C21 120.17(17) . . ?
 C24 C23 C22 120.66(17) . . ?
 C23 C24 C19 122.18(18) . . ?
 C26 C25 C30 119.18(18) . . ?
 C26 C25 N2 119.89(18) . . ?
 C30 C25 N2 120.93(18) . . ?
 C25 C26 C27 121.11(19) . . ?
 C28 C27 C26 119.37(19) . . ?
 C27 C28 C29 119.87(18) . . ?
 O4 C28 C27 124.12(19) . . ?
 O4 C28 C29 116.01(18) . . ?
 C30 C29 C28 120.30(19) . . ?
 C29 C30 C25 120.13(19) . . ?
 C32 C31 C36 118.99(19) . . ?
 C32 C31 N2 121.66(18) . . ?
 C36 C31 N2 119.32(18) . . ?
 C31 C32 C33 121.0(2) . . ?
 C34 C33 C32 119.3(2) . . ?
 C35 C34 C33 120.0(2) . . ?
 O3 C34 C33 124.1(2) . . ?
 O3 C34 C35 115.9(2) . . ?
 C34 C35 C36 120.3(2) . . ?
 C35 C36 C31 120.38(19) . . ?
 C19 C37 C16 118.25(15) . . ?
 C38 C37 C16 119.58(16) . . ?
 C38 C37 C19 122.16(16) . . ?
 C37 C38 C38 126.4(2) . 2_655 ?
 C4 N1 C7 119.51(16) . . ?
 C4 N1 C13 120.72(16) . . ?
 C13 N1 C7 117.55(16) . . ?
 C22 N2 C25 120.60(16) . . ?
 C22 N2 C31 121.00(16) . . ?
 C31 N2 C25 117.36(15) . . ?
 C1 O1 C39 117.0(2) . . ?
 C10 O2 C40 117.07(17) . . ?
 C34 O3 C41 117.2(2) . . ?
 C28 O4 C42 116.62(17) . . ?
 Cl1 C43 Cl2 111.04(15) . . ?
 Cl3 C44 Cl4 112.4(7) . . ?
 Cl3A C44A Cl4A 100.3(7) . . ?

_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  1.676
_oxdiff_exptl_absorpt_empirical_full_min  0.639
