data_koz-01-305
_audit_creation_date               2018-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
CrysAlisPro Software System, Rigaku Oxford Diffraction, (2015).
Sheldrick, G.M., ShelXT-Integrated space-group and
 crystal-structure determination, Acta Cryst., (2015), A71, 3-8.
Sheldrick, G.M., Crystal structure refinement with ShelXL,
 Acta Cryst., (2015), C27, 3-8.
O.V. Dolomanov, L.J. Bourhis, R.J. Gildea, J.A.K. Howard, H. Puschmann,
 Olex2: A complete structure solution, refinement and analysis program,
 J. Appl. Cryst., (2009), 42, 339-341.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C33 H29 Co I2 O3'
_chemical_formula_sum              'C33 H29 Co I2 O3'
_chemical_formula_weight           786.29
_chemical_absolute_configuration   rmad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C33 H29 O3 I2 Co1'
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'
 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     7.89590(14)
_cell_length_b                     18.3744(3)
_cell_length_c                     10.6262(2)
_cell_angle_alpha                  90
_cell_angle_beta                   104.823(2)
_cell_angle_gamma                  90
_cell_volume                       1490.38(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      17673
_cell_measurement_temperature      140.00(10)
_cell_measurement_theta_max        37.0430
_cell_measurement_theta_min        3.7200
_exptl_absorpt_coefficient_mu      2.679
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.353
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark brown'
_exptl_crystal_density_diffrn      1.752
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               768
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 1 -1 0.0510
 0 -1 1 0.0791
 -2 1 1 0.1434
 -1 -1 1 0.1619
 0 1 0 0.1687
 0 -1 0 0.1043
 -1 2 1 0.1237
 1 -2 -1 0.1819
 2 0 -1 0.1415
 2 1 2 0.1364
 -2 1 2 0.1316
 0 -1 -2 0.1248
 1 -2 1 0.1029
 -1 2 0 0.1081
 1 0 0 0.1115
 0 1 2 0.1582
 0 2 -1 0.0771
 0 -2 1 0.0771
 1 2 -1 0.1300

_exptl_crystal_size_max            0.388
_exptl_crystal_size_mid            0.303
_exptl_crystal_size_min            0.13
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0000 1.0000 -1.0000 0.0197 0.0760 0.0094
 0.0000 -1.0000 1.0000 -0.0197 -0.0760 -0.0094
 -2.0000 1.0000 1.0000 0.0020 0.0220 -0.1837
 -1.0000 -1.0000 1.0000 0.0181 -0.0542 -0.0914
 0.0000 1.0000 0.0000 -0.0269 0.0272 -0.0051
 -0.0000 -1.0000 -0.0000 0.0269 -0.0272 0.0051
 -1.0000 2.0000 1.0000 -0.0627 0.0274 -0.1068
 1.0000 -2.0000 -1.0000 0.0627 -0.0274 0.1068
 2.0000 -0.0000 -1.0000 -0.0289 0.0052 0.1785
 2.0000 1.0000 2.0000 -0.1957 -0.1141 0.1299
 -2.0000 1.0000 2.0000 -0.0446 -0.0268 -0.1982
 -0.0000 -1.0000 -2.0000 0.1202 0.0704 0.0341
 1.0000 -2.0000 1.0000 -0.0306 -0.1251 0.0778
 -1.0000 2.0000 0.0000 -0.0160 0.0762 -0.0923
 1.0000 -0.0000 0.0000 -0.0378 -0.0218 0.0820
 0.0000 1.0000 2.0000 -0.1202 -0.0704 -0.0341
 -0.0000 2.0000 -1.0000 -0.0072 0.1032 0.0042
 0.0000 -2.0000 1.0000 0.0072 -0.1032 -0.0042
 1.0000 2.0000 -1.0000 -0.0450 0.0814 0.0863

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0331
_diffrn_reflns_av_unetI/netI       0.0375
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.964
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              52287
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.952
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           37.641
_diffrn_reflns_theta_min           3.470
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        140.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.2665
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -107.00 -41.00   1.00    3.01    --  -29.52 158.00 -28.00   66
  2  ω    -53.00  45.00   1.00    3.01    --  -29.52  37.00  30.00   98
  3  ω      6.00 105.00   1.00    3.01    --   30.46  37.00  30.00   99
  4  ω     -2.00 106.00   1.00    3.01    --   30.46  77.00 120.00  108
  5  ω    -42.00  48.00   1.00    3.01    --   30.46 -57.00 120.00   90
  6  ω     -2.00  52.00   1.00    3.01    --   30.46  77.00   0.00   54
  7  ω     -2.00 107.00   1.00    3.01    --   30.46  77.00-120.00  109
  8  ω    -19.00  71.00   1.00    3.01    --   30.46 -99.00 -60.00   90
  9  ω    -10.00  71.00   1.00    3.01    --   30.46 -99.00-120.00   81
 10  ω     14.00 103.00   1.00    3.01    --   30.46  37.00 120.00   89
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0377728000
_diffrn_orient_matrix_UB_12        -0.0269058000
_diffrn_orient_matrix_UB_13        -0.0466252000
_diffrn_orient_matrix_UB_21        -0.0218273000
_diffrn_orient_matrix_UB_22        0.0272088000
_diffrn_orient_matrix_UB_23        -0.0488155000
_diffrn_orient_matrix_UB_31        0.0820219000
_diffrn_orient_matrix_UB_32        -0.0051306000
_diffrn_orient_matrix_UB_33        -0.0144984000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.929
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.940
_reflns_number_gt                  13027
_reflns_number_total               15132
_reflns_odcompleteness_completeness  99.88
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       36.23
_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 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution      'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement    'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max           1.780
_refine_diff_density_min           -1.315
_refine_diff_density_rms           0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 5415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.017(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       357
_refine_ls_number_reflns           15132
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0459
_refine_ls_R_factor_gt             0.0337
_refine_ls_restrained_S_all        1.049
_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)+(0.0252P)²+0.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0616
_refine_ls_wR_factor_ref           0.0676
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
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
 I1 I 1.15249(3) 0.63924(2) 0.55732(2) 0.02770(5) Uani 1 1 d . . . . .
 I2 I 0.86274(3) 0.57108(2) 0.23838(2) 0.03333(6) Uani 1 1 d . . . . .
 Co1 Co 0.83910(5) 0.58871(2) 0.47500(4) 0.01708(8) Uani 1 1 d . . . . .
 O1 O 0.6669(3) 0.68660(12) 0.8826(2) 0.0228(5) Uani 1 1 d . . . . .
 O2 O 0.6187(4) 0.39097(14) 0.4148(2) 0.0285(5) Uani 1 1 d . . . . .
 O3 O 1.0056(4) 0.44630(15) 0.5344(4) 0.0411(8) Uani 1 1 d . . . . .
 C1 C 0.6710(4) 0.67890(17) 0.4443(3) 0.0214(6) Uani 1 1 d . . . . .
 C2 C 0.7562(4) 0.67514(16) 0.5797(3) 0.0191(5) Uani 1 1 d . . . . .
 C3 C 0.7230(4) 0.60468(15) 0.6266(3) 0.0157(5) Uani 1 1 d . . . . .
 C4 C 0.6005(4) 0.56805(17) 0.5222(3) 0.0161(4) Uani 1 1 d . . . . .
 C5 C 0.5691(4) 0.61363(18) 0.4097(3) 0.0202(5) Uani 1 1 d . . . . .
 C6 C 0.6778(5) 0.7432(2) 0.3580(4) 0.0295(7) Uani 1 1 d . . . . .
 H6A H 0.800128 0.754730 0.361593 0.044 Uiso 1 1 calc GR . . . .
 H6B H 0.622568 0.785331 0.387948 0.044 Uiso 1 1 calc GR . . . .
 H6C H 0.615002 0.731554 0.268168 0.044 Uiso 1 1 calc GR . . . .
 C7 C 0.8508(5) 0.73685(18) 0.6591(4) 0.0272(7) Uani 1 1 d . . . . .
 H7A H 0.943269 0.717647 0.731306 0.041 Uiso 1 1 calc GR . . . .
 H7B H 0.768025 0.765393 0.693730 0.041 Uiso 1 1 calc GR . . . .
 H7C H 0.902993 0.768008 0.604231 0.041 Uiso 1 1 calc GR . . . .
 C8 C 0.4411(5) 0.5980(2) 0.2839(3) 0.0269(7) Uani 1 1 d . . . . .
 H8A H 0.462909 0.630518 0.216647 0.040 Uiso 1 1 calc GR . . . .
 H8B H 0.321973 0.605951 0.292943 0.040 Uiso 1 1 calc GR . . . .
 H8C H 0.453665 0.547351 0.259115 0.040 Uiso 1 1 calc GR . . . .
 C9 C 0.7886(3) 0.57544(17) 0.7627(3) 0.0167(5) Uani 1 1 d . . . . .
 H9A H 0.872191 0.610397 0.816325 0.020 Uiso 1 1 calc R . . . .
 H9B H 0.850978 0.528908 0.760493 0.020 Uiso 1 1 calc R . . . .
 C10 C 0.6370(4) 0.56338(16) 0.8227(3) 0.0153(4) Uani 1 1 d . . . . .
 C11 C 0.5756(4) 0.62389(15) 0.8847(3) 0.0166(5) Uani 1 1 d . . . . .
 C12 C 0.4365(4) 0.61617(16) 0.9387(3) 0.0177(5) Uani 1 1 d . . . . .
 H12 H 0.398197 0.656311 0.980611 0.021 Uiso 1 1 calc R . . . .
 C13 C 0.3501(4) 0.54826(16) 0.9319(3) 0.0166(5) Uani 1 1 d . . . . .
 C14 C 0.2064(4) 0.53949(17) 0.9881(3) 0.0198(5) Uani 1 1 d . . . . .
 H14 H 0.171094 0.579038 1.033030 0.024 Uiso 1 1 calc R . . . .
 C15 C 0.1182(4) 0.4748(2) 0.9782(4) 0.0234(6) Uani 1 1 d . . . . .
 H15 H 0.023417 0.469538 1.017456 0.028 Uiso 1 1 calc R . . . .
 C16 C 0.1672(4) 0.41599(17) 0.9103(4) 0.0225(6) Uani 1 1 d . . . . .
 H16 H 0.103435 0.371630 0.901679 0.027 Uiso 1 1 calc R . . . .
 C17 C 0.3076(4) 0.42272(17) 0.8563(3) 0.0201(5) Uani 1 1 d . . . . .
 H17 H 0.340064 0.382757 0.810744 0.024 Uiso 1 1 calc R . . . .
 C18 C 0.4042(4) 0.48844(16) 0.8678(3) 0.0159(5) Uani 1 1 d . . . . .
 C19 C 0.5524(4) 0.49694(15) 0.8140(3) 0.0150(5) Uani 1 1 d . . . . .
 C20 C 0.6138(4) 0.43529(15) 0.7453(3) 0.0161(5) Uani 1 1 d . . . . .
 C21 C 0.7032(4) 0.37412(15) 0.8178(3) 0.0171(5) Uani 1 1 d . . . . .
 C22 C 0.7382(4) 0.36932(18) 0.9553(3) 0.0201(5) Uani 1 1 d . . . . .
 H22 H 0.698870 0.406765 1.002635 0.024 Uiso 1 1 calc R . . . .
 C23 C 0.8287(5) 0.31085(19) 1.0207(4) 0.0250(6) Uani 1 1 d . . . . .
 H23 H 0.852225 0.308684 1.112874 0.030 Uiso 1 1 calc R . . . .
 C24 C 0.8868(4) 0.25421(18) 0.9530(4) 0.0259(7) Uani 1 1 d . . . . .
 H24 H 0.948047 0.213921 0.999289 0.031 Uiso 1 1 calc R . . . .
 C25 C 0.8549(4) 0.25728(17) 0.8200(4) 0.0240(6) Uani 1 1 d . . . . .
 H25 H 0.894271 0.218877 0.774698 0.029 Uiso 1 1 calc R . . . .
 C26 C 0.7635(4) 0.31725(16) 0.7488(3) 0.0188(5) Uani 1 1 d . . . . .
 C27 C 0.7352(4) 0.32118(17) 0.6119(3) 0.0218(6) Uani 1 1 d . . . . .
 H27 H 0.774208 0.282959 0.566092 0.026 Uiso 1 1 calc R . . . .
 C28 C 0.6514(4) 0.38025(16) 0.5461(3) 0.0199(6) Uani 1 1 d . . . . .
 C29 C 0.5900(4) 0.43826(15) 0.6124(3) 0.0164(5) Uani 1 1 d . . . . .
 C30 C 0.4957(4) 0.50071(16) 0.5319(3) 0.0174(5) Uani 1 1 d . . . . .
 H30A H 0.444797 0.482497 0.442554 0.021 Uiso 1 1 calc R . . . .
 H30B H 0.396919 0.515151 0.568062 0.021 Uiso 1 1 calc R . . . .
 C31 C 0.6272(5) 0.74647(18) 0.9541(4) 0.0275(7) Uani 1 1 d . . . . .
 H31A H 0.502784 0.758720 0.922351 0.041 Uiso 1 1 calc GR . . . .
 H31B H 0.698450 0.788461 0.942780 0.041 Uiso 1 1 calc GR . . . .
 H31C H 0.653061 0.733666 1.046580 0.041 Uiso 1 1 calc GR . . . .
 C32 C 0.6777(7) 0.3364(3) 0.3409(4) 0.0468(12) Uani 1 1 d . . . . .
 H32A H 0.645192 0.349987 0.248624 0.070 Uiso 1 1 calc GR . . . .
 H32B H 0.623066 0.289745 0.352018 0.070 Uiso 1 1 calc GR . . . .
 H32C H 0.805310 0.331850 0.371086 0.070 Uiso 1 1 calc GR . . . .
 C33 C 0.9374(4) 0.49993(19) 0.5112(4) 0.0256(6) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 Co1 2.5773(5) . ?
 I2 Co1 2.5888(5) . ?
 Co1 C1 2.096(3) . ?
 Co1 C2 2.136(3) . ?
 Co1 C3 2.068(3) . ?
 Co1 C4 2.105(3) . ?
 Co1 C5 2.116(3) . ?
 Co1 C33 1.805(3) . ?
 O1 C11 1.362(3) . ?
 O1 C31 1.416(4) . ?
 O2 C28 1.367(4) . ?
 O2 C32 1.424(5) . ?
 O3 C33 1.120(4) . ?
 C1 C2 1.426(5) . ?
 C1 C5 1.439(5) . ?
 C1 C6 1.506(4) . ?
 C2 C3 1.435(4) . ?
 C2 C7 1.494(5) . ?
 C3 C4 1.439(4) . ?
 C3 C9 1.506(4) . ?
 C4 C5 1.428(4) . ?
 C4 C30 1.506(4) . ?
 C5 C8 1.483(5) . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.510(4) . ?
 C10 C11 1.438(4) . ?
 C10 C19 1.383(4) . ?
 C11 C12 1.370(4) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.415(4) . ?
 C13 C14 1.419(4) . ?
 C13 C18 1.416(4) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.368(5) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.408(5) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.378(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.417(4) . ?
 C18 C19 1.437(4) . ?
 C19 C20 1.494(4) . ?
 C20 C21 1.441(4) . ?
 C20 C29 1.377(4) . ?
 C21 C22 1.419(5) . ?
 C21 C26 1.426(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.376(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.407(5) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.372(6) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.424(5) . ?
 C26 C27 1.416(5) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.367(5) . ?
 C28 C29 1.429(4) . ?
 C29 C30 1.509(4) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?

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
 I1 Co1 I2 94.198(15) . . ?
 C1 Co1 I1 106.42(10) . . ?
 C1 Co1 I2 98.52(9) . . ?
 C1 Co1 C2 39.36(13) . . ?
 C1 Co1 C4 67.03(12) . . ?
 C1 Co1 C5 39.94(13) . . ?
 C2 Co1 I1 87.18(9) . . ?
 C2 Co1 I2 134.99(9) . . ?
 C3 Co1 I1 105.25(9) . . ?
 C3 Co1 I2 158.54(9) . . ?
 C3 Co1 C1 67.64(11) . . ?
 C3 Co1 C2 39.88(11) . . ?
 C3 Co1 C4 40.32(11) . . ?
 C3 Co1 C5 67.31(12) . . ?
 C4 Co1 I1 145.53(8) . . ?
 C4 Co1 I2 120.02(8) . . ?
 C4 Co1 C2 66.27(12) . . ?
 C4 Co1 C5 39.55(11) . . ?
 C5 Co1 I1 146.35(9) . . ?
 C5 Co1 I2 91.47(8) . . ?
 C5 Co1 C2 65.96(13) . . ?
 C33 Co1 I1 85.99(11) . . ?
 C33 Co1 I2 87.69(12) . . ?
 C33 Co1 C1 165.54(13) . . ?
 C33 Co1 C2 137.17(15) . . ?
 C33 Co1 C3 102.39(14) . . ?
 C33 Co1 C4 98.55(13) . . ?
 C33 Co1 C5 127.40(14) . . ?
 C11 O1 C31 117.3(2) . . ?
 C28 O2 C32 117.3(3) . . ?
 C2 C1 Co1 71.83(17) . . ?
 C2 C1 C5 107.8(3) . . ?
 C2 C1 C6 124.9(3) . . ?
 C5 C1 Co1 70.79(17) . . ?
 C5 C1 C6 127.1(3) . . ?
 C6 C1 Co1 126.6(2) . . ?
 C1 C2 Co1 68.81(17) . . ?
 C1 C2 C3 108.2(3) . . ?
 C1 C2 C7 124.8(3) . . ?
 C3 C2 Co1 67.52(15) . . ?
 C3 C2 C7 126.8(3) . . ?
 C7 C2 Co1 133.1(2) . . ?
 C2 C3 Co1 72.60(16) . . ?
 C2 C3 C4 107.5(3) . . ?
 C2 C3 C9 127.3(3) . . ?
 C4 C3 Co1 71.21(15) . . ?
 C4 C3 C9 124.9(3) . . ?
 C9 C3 Co1 125.83(19) . . ?
 C3 C4 Co1 68.47(15) . . ?
 C3 C4 C30 127.2(2) . . ?
 C5 C4 Co1 70.66(16) . . ?
 C5 C4 C3 108.0(3) . . ?
 C5 C4 C30 124.0(3) . . ?
 C30 C4 Co1 134.8(2) . . ?
 C1 C5 Co1 69.27(17) . . ?
 C1 C5 C8 126.8(3) . . ?
 C4 C5 Co1 69.80(16) . . ?
 C4 C5 C1 108.0(3) . . ?
 C4 C5 C8 125.0(3) . . ?
 C8 C5 Co1 130.6(2) . . ?
 C1 C6 H6A 109.5 . . ?
 C1 C6 H6B 109.5 . . ?
 C1 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C2 C7 H7A 109.5 . . ?
 C2 C7 H7B 109.5 . . ?
 C2 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C5 C8 H8A 109.5 . . ?
 C5 C8 H8B 109.5 . . ?
 C5 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C3 C9 H9A 109.7 . . ?
 C3 C9 H9B 109.7 . . ?
 C3 C9 C10 110.0(2) . . ?
 H9A C9 H9B 108.2 . . ?
 C10 C9 H9A 109.7 . . ?
 C10 C9 H9B 109.7 . . ?
 C11 C10 C9 118.5(3) . . ?
 C19 C10 C9 121.5(3) . . ?
 C19 C10 C11 120.0(2) . . ?
 O1 C11 C10 113.9(2) . . ?
 O1 C11 C12 125.3(3) . . ?
 C12 C11 C10 120.8(3) . . ?
 C11 C12 H12 120.1 . . ?
 C11 C12 C13 119.8(3) . . ?
 C13 C12 H12 120.1 . . ?
 C12 C13 C14 120.4(3) . . ?
 C12 C13 C18 120.5(2) . . ?
 C18 C13 C14 119.1(3) . . ?
 C13 C14 H14 119.6 . . ?
 C15 C14 C13 120.8(3) . . ?
 C15 C14 H14 119.6 . . ?
 C14 C15 H15 119.8 . . ?
 C14 C15 C16 120.3(3) . . ?
 C16 C15 H15 119.8 . . ?
 C15 C16 H16 120.0 . . ?
 C17 C16 C15 120.0(3) . . ?
 C17 C16 H16 120.0 . . ?
 C16 C17 H17 119.6 . . ?
 C16 C17 C18 120.9(3) . . ?
 C18 C17 H17 119.6 . . ?
 C13 C18 C17 118.7(3) . . ?
 C13 C18 C19 119.0(3) . . ?
 C17 C18 C19 122.3(3) . . ?
 C10 C19 C18 119.8(2) . . ?
 C10 C19 C20 119.4(2) . . ?
 C18 C19 C20 120.7(2) . . ?
 C21 C20 C19 120.4(3) . . ?
 C29 C20 C19 119.6(3) . . ?
 C29 C20 C21 119.9(3) . . ?
 C22 C21 C20 122.6(3) . . ?
 C22 C21 C26 118.7(3) . . ?
 C26 C21 C20 118.6(3) . . ?
 C21 C22 H22 119.7 . . ?
 C23 C22 C21 120.5(3) . . ?
 C23 C22 H22 119.7 . . ?
 C22 C23 H23 119.5 . . ?
 C22 C23 C24 121.0(3) . . ?
 C24 C23 H23 119.5 . . ?
 C23 C24 H24 120.1 . . ?
 C25 C24 C23 119.9(3) . . ?
 C25 C24 H24 120.1 . . ?
 C24 C25 H25 119.6 . . ?
 C24 C25 C26 120.9(3) . . ?
 C26 C25 H25 119.6 . . ?
 C25 C26 C21 119.0(3) . . ?
 C27 C26 C21 120.3(3) . . ?
 C27 C26 C25 120.7(3) . . ?
 C26 C27 H27 120.2 . . ?
 C28 C27 C26 119.7(3) . . ?
 C28 C27 H27 120.2 . . ?
 O2 C28 C27 125.3(3) . . ?
 O2 C28 C29 113.4(3) . . ?
 C27 C28 C29 121.4(3) . . ?
 C20 C29 C28 120.1(3) . . ?
 C20 C29 C30 122.0(3) . . ?
 C28 C29 C30 117.9(3) . . ?
 C4 C30 C29 117.6(2) . . ?
 C4 C30 H30A 107.9 . . ?
 C4 C30 H30B 107.9 . . ?
 C29 C30 H30A 107.9 . . ?
 C29 C30 H30B 107.9 . . ?
 H30A C30 H30B 107.2 . . ?
 O1 C31 H31A 109.5 . . ?
 O1 C31 H31B 109.5 . . ?
 O1 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 O2 C32 H32A 109.5 . . ?
 O2 C32 H32B 109.5 . . ?
 O2 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 O3 C33 Co1 176.8(3) . . ?

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
 Co1 C1 C2 C3 -55.98(19) . . . . ?
 Co1 C1 C2 C7 128.5(3) . . . . ?
 Co1 C1 C5 C4 59.2(2) . . . . ?
 Co1 C1 C5 C8 -125.9(3) . . . . ?
 Co1 C2 C3 C4 -63.06(18) . . . . ?
 Co1 C2 C3 C9 122.2(3) . . . . ?
 Co1 C3 C4 C5 -59.83(19) . . . . ?
 Co1 C3 C4 C30 130.7(3) . . . . ?
 Co1 C3 C9 C10 -150.8(2) . . . . ?
 Co1 C4 C5 C1 -58.9(2) . . . . ?
 Co1 C4 C5 C8 126.1(3) . . . . ?
 Co1 C4 C30 C29 50.9(4) . . . . ?
 O1 C11 C12 C13 178.6(3) . . . . ?
 O2 C28 C29 C20 -179.9(3) . . . . ?
 O2 C28 C29 C30 1.7(4) . . . . ?
 C1 C2 C3 Co1 56.8(2) . . . . ?
 C1 C2 C3 C4 -6.3(3) . . . . ?
 C1 C2 C3 C9 178.9(3) . . . . ?
 C2 C1 C5 Co1 -62.7(2) . . . . ?
 C2 C1 C5 C4 -3.4(3) . . . . ?
 C2 C1 C5 C8 171.4(3) . . . . ?
 C2 C3 C4 Co1 63.97(18) . . . . ?
 C2 C3 C4 C5 4.1(3) . . . . ?
 C2 C3 C4 C30 -165.3(3) . . . . ?
 C2 C3 C9 C10 114.2(3) . . . . ?
 C3 C4 C5 Co1 58.46(19) . . . . ?
 C3 C4 C5 C1 -0.5(3) . . . . ?
 C3 C4 C5 C8 -175.5(3) . . . . ?
 C3 C4 C30 C29 -45.1(4) . . . . ?
 C3 C9 C10 C11 -85.0(3) . . . . ?
 C3 C9 C10 C19 92.1(3) . . . . ?
 C4 C3 C9 C10 -59.7(4) . . . . ?
 C5 C1 C2 Co1 62.0(2) . . . . ?
 C5 C1 C2 C3 6.0(3) . . . . ?
 C5 C1 C2 C7 -169.5(3) . . . . ?
 C5 C4 C30 C29 147.0(3) . . . . ?
 C6 C1 C2 Co1 -122.4(3) . . . . ?
 C6 C1 C2 C3 -178.4(3) . . . . ?
 C6 C1 C2 C7 6.1(5) . . . . ?
 C6 C1 C5 Co1 121.8(3) . . . . ?
 C6 C1 C5 C4 -178.9(3) . . . . ?
 C6 C1 C5 C8 -4.0(5) . . . . ?
 C7 C2 C3 Co1 -127.8(3) . . . . ?
 C7 C2 C3 C4 169.1(3) . . . . ?
 C7 C2 C3 C9 -5.7(5) . . . . ?
 C9 C3 C4 Co1 -121.1(3) . . . . ?
 C9 C3 C4 C5 179.1(3) . . . . ?
 C9 C3 C4 C30 9.6(4) . . . . ?
 C9 C10 C11 O1 -0.7(4) . . . . ?
 C9 C10 C11 C12 178.9(3) . . . . ?
 C9 C10 C19 C18 -177.5(3) . . . . ?
 C9 C10 C19 C20 0.8(4) . . . . ?
 C10 C11 C12 C13 -1.0(4) . . . . ?
 C10 C19 C20 C21 108.8(3) . . . . ?
 C10 C19 C20 C29 -68.9(4) . . . . ?
 C11 C10 C19 C18 -0.5(4) . . . . ?
 C11 C10 C19 C20 177.9(3) . . . . ?
 C11 C12 C13 C14 179.7(3) . . . . ?
 C11 C12 C13 C18 -1.1(4) . . . . ?
 C12 C13 C14 C15 177.8(3) . . . . ?
 C12 C13 C18 C17 -176.2(3) . . . . ?
 C12 C13 C18 C19 2.3(4) . . . . ?
 C13 C14 C15 C16 -0.9(5) . . . . ?
 C13 C18 C19 C10 -1.5(4) . . . . ?
 C13 C18 C19 C20 -179.9(3) . . . . ?
 C14 C13 C18 C17 3.0(4) . . . . ?
 C14 C13 C18 C19 -178.4(3) . . . . ?
 C14 C15 C16 C17 1.8(5) . . . . ?
 C15 C16 C17 C18 -0.1(5) . . . . ?
 C16 C17 C18 C13 -2.3(5) . . . . ?
 C16 C17 C18 C19 179.3(3) . . . . ?
 C17 C18 C19 C10 177.0(3) . . . . ?
 C17 C18 C19 C20 -1.4(4) . . . . ?
 C18 C13 C14 C15 -1.5(5) . . . . ?
 C18 C19 C20 C21 -72.8(4) . . . . ?
 C18 C19 C20 C29 109.4(3) . . . . ?
 C19 C10 C11 O1 -177.9(3) . . . . ?
 C19 C10 C11 C12 1.7(4) . . . . ?
 C19 C20 C21 C22 -0.4(4) . . . . ?
 C19 C20 C21 C26 -178.4(3) . . . . ?
 C19 C20 C29 C28 178.7(3) . . . . ?
 C19 C20 C29 C30 -2.9(4) . . . . ?
 C20 C21 C22 C23 -178.0(3) . . . . ?
 C20 C21 C26 C25 178.8(3) . . . . ?
 C20 C21 C26 C27 -0.2(4) . . . . ?
 C20 C29 C30 C4 84.2(3) . . . . ?
 C21 C20 C29 C28 1.0(4) . . . . ?
 C21 C20 C29 C30 179.4(3) . . . . ?
 C21 C22 C23 C24 -0.7(5) . . . . ?
 C21 C26 C27 C28 0.8(5) . . . . ?
 C22 C21 C26 C25 0.7(4) . . . . ?
 C22 C21 C26 C27 -178.3(3) . . . . ?
 C22 C23 C24 C25 0.7(5) . . . . ?
 C23 C24 C25 C26 0.1(5) . . . . ?
 C24 C25 C26 C21 -0.8(5) . . . . ?
 C24 C25 C26 C27 178.2(3) . . . . ?
 C25 C26 C27 C28 -178.2(3) . . . . ?
 C26 C21 C22 C23 0.0(4) . . . . ?
 C26 C27 C28 O2 178.9(3) . . . . ?
 C26 C27 C28 C29 -0.5(5) . . . . ?
 C27 C28 C29 C20 -0.4(5) . . . . ?
 C27 C28 C29 C30 -178.8(3) . . . . ?
 C28 C29 C30 C4 -97.4(3) . . . . ?
 C29 C20 C21 C22 177.3(3) . . . . ?
 C29 C20 C21 C26 -0.7(4) . . . . ?
 C30 C4 C5 Co1 -131.6(3) . . . . ?
 C30 C4 C5 C1 169.4(3) . . . . ?
 C30 C4 C5 C8 -5.6(5) . . . . ?
 C31 O1 C11 C10 -173.2(3) . . . . ?
 C31 O1 C11 C12 7.2(5) . . . . ?
 C32 O2 C28 C27 -0.4(5) . . . . ?
 C32 O2 C28 C29 179.1(4) . . . . ?


_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max  1.167
_oxdiff_exptl_absorpt_empirical_full_min  0.739
