data_2
_audit_creation_date               2019-08-22
_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
;
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.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C38 H60 Br Co N3 O'
_chemical_formula_sum              'C38 H60 Br Co N3 O'
_chemical_formula_weight           713.73
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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'
 'Br' 'Br' -0.2901 2.4595
 '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'
 'N' 'N' 0.0061 0.0033 '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        'orthorhombic'
_space_group_IT_number             60
_space_group_name_H-M_alt          'P b c n'
_space_group_name_Hall             '-P 2n 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y, z-1/2'

_cell_length_a                     39.604(2)
_cell_length_b                     12.1480(6)
_cell_length_c                     15.6435(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       7526.2(7)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9050
_cell_measurement_temperature      273.15
_cell_measurement_theta_max        28.37
_cell_measurement_theta_min        2.96
_shelx_estimated_absorpt_T_max     0.886
_shelx_estimated_absorpt_T_min     0.747
_exptl_absorpt_coefficient_mu      1.549
_exptl_absorpt_correction_T_max    0.853
_exptl_absorpt_correction_T_min    0.812
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'light green'
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.260
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3032
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.2689
_diffrn_reflns_av_unetI/netI       0.1732
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.981
_diffrn_reflns_limit_h_max         49
_diffrn_reflns_limit_h_min         -49
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              65294
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.981
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.372
_diffrn_reflns_theta_min           2.956
_diffrn_ambient_temperature        273.15
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.981
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4337
_reflns_number_total               7556
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.006
_refine_diff_density_min           -0.771
_refine_diff_density_rms           0.124
_refine_ls_extinction_coef         0.00012(7)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref     1.203
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       412
_refine_ls_number_reflns           7556
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1980
_refine_ls_R_factor_gt             0.1156
_refine_ls_restrained_S_all        1.203
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+70.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1787
_refine_ls_wR_factor_ref           0.1990
_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 Ternary CH refined with riding coordinates:
 C23(H23), C20(H20), C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C35(H35A,H35B), C37(H37A,H37B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C5(H5), C4(H4), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C21(H21A,H21B,H21C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_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
 Br1 Br 0.21582(2) 0.32128(8) 0.63511(6) 0.0302(3) Uani 1 1 d . . . . .
 Co1 Co 0.17713(3) 0.37336(9) 0.52715(7) 0.0143(3) Uani 1 1 d . . . . .
 O1 O 0.19902(14) 0.5128(5) 0.4875(4) 0.0223(14) Uani 1 1 d . . . . .
 N3 N 0.09844(15) 0.2282(5) 0.4504(4) 0.0110(15) Uani 1 1 d . . . . .
 N1 N 0.15846(15) 0.2633(5) 0.4437(4) 0.0110(15) Uani 1 1 d . . . . .
 N2 N 0.12572(15) 0.3739(5) 0.5215(4) 0.0100(13) Uani 1 1 d . . . . .
 C13 C 0.12696(18) 0.2885(6) 0.4663(5) 0.0094(17) Uani 1 1 d . . . . .
 C14 C 0.09586(18) 0.3908(7) 0.5693(5) 0.0119(18) Uani 1 1 d . . . . .
 C23 C 0.1156(2) 0.2487(7) 0.6782(5) 0.018(2) Uani 1 1 d . . . . .
 H23 H 0.132137 0.230777 0.631918 0.022 Uiso 1 1 calc R . . . .
 C2 C 0.18628(18) 0.2071(7) 0.3116(5) 0.0141(19) Uani 1 1 d . . . . .
 C15 C 0.0731(2) 0.4745(7) 0.5454(5) 0.0142(19) Uani 1 1 d . . . . .
 C20 C 0.0814(2) 0.5571(7) 0.4766(5) 0.0165(19) Uani 1 1 d . . . . .
 H20 H 0.100271 0.526114 0.441743 0.020 Uiso 1 1 calc R . . . .
 C28 C 0.1017(2) 0.3629(7) 0.2982(5) 0.0172(19) Uani 1 1 d . . . . .
 H28A H 0.124462 0.344579 0.317985 0.026 Uiso 1 1 calc GR . . . .
 H28B H 0.091907 0.419256 0.335581 0.026 Uiso 1 1 calc GR . . . .
 H28C H 0.102805 0.391081 0.239531 0.026 Uiso 1 1 calc GR . . . .
 C6 C 0.1654(2) 0.0664(7) 0.4103(5) 0.0152(19) Uani 1 1 d . . . . .
 C1 C 0.16893(18) 0.1782(7) 0.3880(5) 0.0133(18) Uani 1 1 d . . . . .
 C26 C 0.07653(19) 0.2135(6) 0.3923(5) 0.0144(19) Uani 1 1 d . . . . .
 C3 C 0.1992(2) 0.1249(8) 0.2598(5) 0.019(2) Uani 1 1 d . . . . .
 H3 H 0.210923 0.143946 0.208986 0.023 Uiso 1 1 calc R . . . .
 C19 C 0.08924(19) 0.3244(7) 0.6410(5) 0.0177(18) Uani 1 1 d . . . . .
 C18 C 0.0583(2) 0.3364(7) 0.6830(5) 0.021(2) Uani 1 1 d . . . . .
 H18 H 0.053175 0.290276 0.730327 0.025 Uiso 1 1 calc R . . . .
 C7 C 0.19230(19) 0.3265(7) 0.2870(5) 0.0165(19) Uani 1 1 d . . . . .
 H7 H 0.176886 0.373540 0.322075 0.020 Uiso 1 1 calc R . . . .
 C27 C 0.0796(2) 0.2600(7) 0.3004(5) 0.0137(18) Uani 1 1 d . . . . .
 C5 C 0.1783(2) -0.0126(7) 0.3551(5) 0.0190(19) Uani 1 1 d . . . . .
 H5 H 0.175415 -0.088240 0.368750 0.023 Uiso 1 1 calc R . . . .
 C38 C 0.2345(2) 0.5422(8) 0.5032(6) 0.024(2) Uani 1 1 d . . . . .
 H38A H 0.249737 0.481452 0.485844 0.029 Uiso 1 1 calc R . . . .
 H38B H 0.238309 0.558430 0.564478 0.029 Uiso 1 1 calc R . . . .
 C4 C 0.1952(2) 0.0149(8) 0.2815(6) 0.024(2) Uani 1 1 d . . . . .
 H4 H 0.204030 -0.041099 0.245547 0.028 Uiso 1 1 calc R . . . .
 C35 C 0.18372(19) 0.5909(6) 0.4305(6) 0.018(2) Uani 1 1 d . . . . .
 H35A H 0.161906 0.617459 0.453520 0.022 Uiso 1 1 calc R . . . .
 H35B H 0.179832 0.557907 0.373447 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.1500(2) 0.0319(7) 0.4954(5) 0.020(2) Uani 1 1 d . . . . .
 H10 H 0.132854 0.088503 0.511750 0.024 Uiso 1 1 calc R . . . .
 C31 C 0.0459(2) 0.1418(7) 0.4213(5) 0.017(2) Uani 1 1 d . . . . .
 C16 C 0.0424(2) 0.4835(8) 0.5902(6) 0.021(2) Uani 1 1 d . . . . .
 H16 H 0.026504 0.538296 0.573885 0.025 Uiso 1 1 calc R . . . .
 C34 C 0.0533(2) 0.0876(8) 0.5064(6) 0.025(2) Uani 1 1 d . . . . .
 H34A H 0.056447 0.144374 0.550214 0.037 Uiso 1 1 calc GR . . . .
 H34B H 0.073942 0.043416 0.501664 0.037 Uiso 1 1 calc GR . . . .
 H34C H 0.034388 0.039962 0.522420 0.037 Uiso 1 1 calc GR . . . .
 C24 C 0.1345(2) 0.3093(8) 0.7489(6) 0.026(2) Uani 1 1 d . . . . .
 H24A H 0.118596 0.330979 0.793763 0.039 Uiso 1 1 calc GR . . . .
 H24B H 0.145323 0.375107 0.725113 0.039 Uiso 1 1 calc GR . . . .
 H24C H 0.151790 0.260710 0.773128 0.039 Uiso 1 1 calc GR . . . .
 C17 C 0.0350(2) 0.4146(8) 0.6567(5) 0.021(2) Uani 1 1 d . . . . .
 H17 H 0.013882 0.420278 0.685023 0.026 Uiso 1 1 calc R . . . .
 C30 C 0.0460(2) 0.2923(8) 0.2581(5) 0.022(2) Uani 1 1 d . . . . .
 H30A H 0.050227 0.317875 0.199670 0.033 Uiso 1 1 calc GR . . . .
 H30B H 0.035334 0.351378 0.291140 0.033 Uiso 1 1 calc GR . . . .
 H30C H 0.030975 0.228199 0.256592 0.033 Uiso 1 1 calc GR . . . .
 C29 C 0.0966(2) 0.1711(7) 0.2456(5) 0.0190(19) Uani 1 1 d . . . . .
 H29A H 0.117397 0.146386 0.273726 0.028 Uiso 1 1 calc GR . . . .
 H29B H 0.102100 0.201558 0.189286 0.028 Uiso 1 1 calc GR . . . .
 H29C H 0.081227 0.108550 0.238846 0.028 Uiso 1 1 calc GR . . . .
 C22 C 0.0517(2) 0.5777(8) 0.4166(6) 0.026(2) Uani 1 1 d . . . . .
 H22A H 0.033282 0.613072 0.448225 0.039 Uiso 1 1 calc GR . . . .
 H22B H 0.043773 0.507475 0.393129 0.039 Uiso 1 1 calc GR . . . .
 H22C H 0.058896 0.625863 0.369729 0.039 Uiso 1 1 calc GR . . . .
 C8 C 0.2290(2) 0.3615(7) 0.3062(6) 0.026(2) Uani 1 1 d . . . . .
 H8A H 0.244629 0.313228 0.275292 0.039 Uiso 1 1 calc GR . . . .
 H8B H 0.233276 0.355634 0.367785 0.039 Uiso 1 1 calc GR . . . .
 H8C H 0.232436 0.437780 0.287838 0.039 Uiso 1 1 calc GR . . . .
 C37 C 0.2407(2) 0.6417(9) 0.4502(7) 0.039(3) Uani 1 1 d . . . . .
 H37A H 0.252976 0.698076 0.483616 0.046 Uiso 1 1 calc R . . . .
 H37B H 0.254294 0.622628 0.399214 0.046 Uiso 1 1 calc R . . . .
 C11 C 0.1769(2) 0.0301(9) 0.5646(6) 0.033(2) Uani 1 1 d . . . . .
 H11A H 0.187260 0.103135 0.569247 0.050 Uiso 1 1 calc GR . . . .
 H11B H 0.194287 -0.024138 0.549738 0.050 Uiso 1 1 calc GR . . . .
 H11C H 0.166605 0.010098 0.619359 0.050 Uiso 1 1 calc GR . . . .
 C33 C 0.0155(2) 0.2177(8) 0.4349(6) 0.026(2) Uani 1 1 d . . . . .
 H33A H 0.008547 0.249063 0.379990 0.040 Uiso 1 1 calc GR . . . .
 H33B H 0.021713 0.277161 0.474215 0.040 Uiso 1 1 calc GR . . . .
 H33C H -0.003228 0.175298 0.459334 0.040 Uiso 1 1 calc GR . . . .
 C32 C 0.0369(2) 0.0485(8) 0.3581(6) 0.029(2) Uani 1 1 d . . . . .
 H32A H 0.056541 0.000494 0.350172 0.043 Uiso 1 1 calc GR . . . .
 H32B H 0.030365 0.080385 0.303002 0.043 Uiso 1 1 calc GR . . . .
 H32C H 0.018049 0.005328 0.381079 0.043 Uiso 1 1 calc GR . . . .
 C21 C 0.0935(3) 0.6644(7) 0.5151(6) 0.032(2) Uani 1 1 d . . . . .
 H21A H 0.112985 0.650109 0.552257 0.049 Uiso 1 1 calc GR . . . .
 H21B H 0.075317 0.697590 0.548785 0.049 Uiso 1 1 calc GR . . . .
 H21C H 0.100189 0.714916 0.469291 0.049 Uiso 1 1 calc GR . . . .
 C12 C 0.1322(2) -0.0799(7) 0.4928(6) 0.030(2) Uani 1 1 d . . . . .
 H12A H 0.148931 -0.138051 0.483081 0.044 Uiso 1 1 calc GR . . . .
 H12B H 0.115635 -0.080314 0.446345 0.044 Uiso 1 1 calc GR . . . .
 H12C H 0.120721 -0.092841 0.547364 0.044 Uiso 1 1 calc GR . . . .
 C9 C 0.1842(2) 0.3465(7) 0.1924(6) 0.032(3) Uani 1 1 d . . . . .
 H9A H 0.161587 0.318434 0.179595 0.048 Uiso 1 1 calc GR . . . .
 H9B H 0.200856 0.308254 0.156803 0.048 Uiso 1 1 calc GR . . . .
 H9C H 0.185068 0.425641 0.180425 0.048 Uiso 1 1 calc GR . . . .
 C25 C 0.1020(2) 0.1411(9) 0.7134(7) 0.038(3) Uani 1 1 d . . . . .
 H25A H 0.089361 0.102576 0.668584 0.057 Uiso 1 1 calc GR . . . .
 H25B H 0.086981 0.156367 0.761773 0.057 Uiso 1 1 calc GR . . . .
 H25C H 0.120817 0.094987 0.732526 0.057 Uiso 1 1 calc GR . . . .
 C36 C 0.2086(3) 0.6817(11) 0.4254(10) 0.076(5) Uani 1 1 d . . . . .
 H36A H 0.209590 0.710385 0.366219 0.091 Uiso 1 1 calc R . . . .
 H36B H 0.201629 0.742561 0.463651 0.091 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Br1 Co1 2.3663(14) . ?
 Co1 O1 2.001(6) . ?
 Co1 N1 2.010(6) . ?
 Co1 N2 2.038(6) . ?
 O1 C38 1.473(9) . ?
 O1 C35 1.437(9) . ?
 N3 C13 1.368(9) . ?
 N3 C26 1.269(10) . ?
 N1 C13 1.333(9) . ?
 N1 C1 1.414(10) . ?
 N2 C13 1.352(10) . ?
 N2 C14 1.414(9) . ?
 C14 C15 1.410(11) . ?
 C14 C19 1.407(11) . ?
 C23 H23 1.0000 . ?
 C23 C19 1.508(12) . ?
 C23 C24 1.525(12) . ?
 C23 C25 1.517(13) . ?
 C2 C1 1.422(11) . ?
 C2 C3 1.384(12) . ?
 C2 C7 1.519(12) . ?
 C15 C20 1.507(11) . ?
 C15 C16 1.407(11) . ?
 C20 H20 1.0000 . ?
 C20 C22 1.526(11) . ?
 C20 C21 1.515(12) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C28 C27 1.525(11) . ?
 C6 C1 1.410(12) . ?
 C6 C5 1.389(11) . ?
 C6 C10 1.523(11) . ?
 C26 C27 1.550(11) . ?
 C26 C31 1.561(11) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.388(13) . ?
 C19 C18 1.397(11) . ?
 C18 H18 0.9500 . ?
 C18 C17 1.387(12) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.544(11) . ?
 C7 C9 1.534(12) . ?
 C27 C30 1.538(11) . ?
 C27 C29 1.534(11) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.372(12) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C37 1.485(13) . ?
 C4 H4 0.9500 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.480(13) . ?
 C10 H10 1.0000 . ?
 C10 C11 1.519(11) . ?
 C10 C12 1.530(12) . ?
 C31 C34 1.513(12) . ?
 C31 C33 1.532(12) . ?
 C31 C32 1.547(12) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.367(12) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C17 H17 0.9500 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C36 1.416(14) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?

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
 O1 Co1 Br1 99.62(17) . . ?
 O1 Co1 N1 121.4(3) . . ?
 O1 Co1 N2 114.6(2) . . ?
 N1 Co1 Br1 121.60(19) . . ?
 N1 Co1 N2 66.8(3) . . ?
 N2 Co1 Br1 132.74(19) . . ?
 C38 O1 Co1 124.6(5) . . ?
 C35 O1 Co1 124.7(4) . . ?
 C35 O1 C38 110.3(6) . . ?
 C26 N3 C13 140.3(7) . . ?
 C13 N1 Co1 91.1(5) . . ?
 C13 N1 C1 127.3(6) . . ?
 C1 N1 Co1 141.2(5) . . ?
 C13 N2 Co1 89.4(4) . . ?
 C13 N2 C14 118.7(6) . . ?
 C14 N2 Co1 144.4(5) . . ?
 N1 C13 N3 127.0(7) . . ?
 N1 C13 N2 112.3(6) . . ?
 N2 C13 N3 119.8(7) . . ?
 C15 C14 N2 120.0(7) . . ?
 C19 C14 N2 119.6(7) . . ?
 C19 C14 C15 120.4(7) . . ?
 C19 C23 H23 107.9 . . ?
 C19 C23 C24 109.0(7) . . ?
 C19 C23 C25 114.8(7) . . ?
 C24 C23 H23 107.9 . . ?
 C25 C23 H23 107.9 . . ?
 C25 C23 C24 109.1(7) . . ?
 C1 C2 C7 121.6(7) . . ?
 C3 C2 C1 119.5(8) . . ?
 C3 C2 C7 118.9(7) . . ?
 C14 C15 C20 121.9(7) . . ?
 C16 C15 C14 118.5(7) . . ?
 C16 C15 C20 119.5(7) . . ?
 C15 C20 H20 107.6 . . ?
 C15 C20 C22 112.4(7) . . ?
 C15 C20 C21 111.0(7) . . ?
 C22 C20 H20 107.6 . . ?
 C21 C20 H20 107.6 . . ?
 C21 C20 C22 110.4(8) . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 C1 C6 C10 121.5(7) . . ?
 C5 C6 C1 118.4(8) . . ?
 C5 C6 C10 120.1(8) . . ?
 N1 C1 C2 118.6(7) . . ?
 C6 C1 N1 121.5(7) . . ?
 C6 C1 C2 119.6(7) . . ?
 N3 C26 C27 124.0(7) . . ?
 N3 C26 C31 113.6(7) . . ?
 C27 C26 C31 122.4(7) . . ?
 C2 C3 H3 119.7 . . ?
 C2 C3 C4 120.6(8) . . ?
 C4 C3 H3 119.7 . . ?
 C14 C19 C23 121.9(7) . . ?
 C18 C19 C14 118.6(8) . . ?
 C18 C19 C23 119.3(8) . . ?
 C19 C18 H18 119.5 . . ?
 C17 C18 C19 121.0(8) . . ?
 C17 C18 H18 119.5 . . ?
 C2 C7 H7 108.1 . . ?
 C2 C7 C8 111.2(7) . . ?
 C2 C7 C9 111.3(7) . . ?
 C8 C7 H7 108.1 . . ?
 C9 C7 H7 108.1 . . ?
 C9 C7 C8 109.9(7) . . ?
 C28 C27 C26 111.4(7) . . ?
 C28 C27 C30 106.1(7) . . ?
 C28 C27 C29 108.3(7) . . ?
 C30 C27 C26 115.0(7) . . ?
 C29 C27 C26 107.3(6) . . ?
 C29 C27 C30 108.6(7) . . ?
 C6 C5 H5 118.9 . . ?
 C4 C5 C6 122.2(8) . . ?
 C4 C5 H5 118.9 . . ?
 O1 C38 H38A 110.7 . . ?
 O1 C38 H38B 110.7 . . ?
 O1 C38 C37 105.1(7) . . ?
 H38A C38 H38B 108.8 . . ?
 C37 C38 H38A 110.7 . . ?
 C37 C38 H38B 110.7 . . ?
 C3 C4 H4 120.1 . . ?
 C5 C4 C3 119.7(8) . . ?
 C5 C4 H4 120.1 . . ?
 O1 C35 H35A 110.9 . . ?
 O1 C35 H35B 110.9 . . ?
 O1 C35 C36 104.2(7) . . ?
 H35A C35 H35B 108.9 . . ?
 C36 C35 H35A 110.9 . . ?
 C36 C35 H35B 110.9 . . ?
 C6 C10 H10 107.7 . . ?
 C6 C10 C12 113.9(7) . . ?
 C11 C10 C6 110.3(7) . . ?
 C11 C10 H10 107.7 . . ?
 C11 C10 C12 109.2(8) . . ?
 C12 C10 H10 107.7 . . ?
 C34 C31 C26 110.4(7) . . ?
 C34 C31 C33 107.0(7) . . ?
 C34 C31 C32 106.8(7) . . ?
 C33 C31 C26 108.4(7) . . ?
 C33 C31 C32 110.4(7) . . ?
 C32 C31 C26 113.7(7) . . ?
 C15 C16 H16 119.5 . . ?
 C17 C16 C15 121.0(8) . . ?
 C17 C16 H16 119.5 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C18 C17 H17 119.9 . . ?
 C16 C17 C18 120.3(8) . . ?
 C16 C17 H17 119.9 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C38 C37 H37A 110.4 . . ?
 C38 C37 H37B 110.4 . . ?
 H37A C37 H37B 108.6 . . ?
 C36 C37 C38 106.6(8) . . ?
 C36 C37 H37A 110.4 . . ?
 C36 C37 H37B 110.4 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C35 C36 H36A 109.9 . . ?
 C35 C36 H36B 109.9 . . ?
 C37 C36 C35 109.1(9) . . ?
 C37 C36 H36A 109.9 . . ?
 C37 C36 H36B 109.9 . . ?
 H36A C36 H36B 108.3 . . ?

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 O1 C38 C37 170.7(6) . . . . ?
 Co1 O1 C35 C36 176.4(8) . . . . ?
 Co1 N1 C13 N3 -163.5(7) . . . . ?
 Co1 N1 C13 N2 5.7(6) . . . . ?
 Co1 N1 C1 C2 -72.1(10) . . . . ?
 Co1 N1 C1 C6 101.9(9) . . . . ?
 Co1 N2 C13 N3 164.4(6) . . . . ?
 Co1 N2 C13 N1 -5.6(6) . . . . ?
 Co1 N2 C14 C15 119.4(9) . . . . ?
 Co1 N2 C14 C19 -60.1(12) . . . . ?
 O1 C38 C37 C36 14.7(12) . . . . ?
 O1 C35 C36 C37 20.9(14) . . . . ?
 N3 C26 C27 C28 -25.9(11) . . . . ?
 N3 C26 C27 C30 -146.7(8) . . . . ?
 N3 C26 C27 C29 92.4(9) . . . . ?
 N3 C26 C31 C34 -11.7(10) . . . . ?
 N3 C26 C31 C33 105.2(8) . . . . ?
 N3 C26 C31 C32 -131.7(8) . . . . ?
 N2 C14 C15 C20 -7.9(12) . . . . ?
 N2 C14 C15 C16 175.1(7) . . . . ?
 N2 C14 C19 C23 10.9(12) . . . . ?
 N2 C14 C19 C18 -174.7(7) . . . . ?
 C13 N3 C26 C27 9.8(15) . . . . ?
 C13 N3 C26 C31 -171.2(9) . . . . ?
 C13 N1 C1 C2 118.1(8) . . . . ?
 C13 N1 C1 C6 -68.0(11) . . . . ?
 C13 N2 C14 C15 -102.7(9) . . . . ?
 C13 N2 C14 C19 77.8(9) . . . . ?
 C14 N2 C13 N3 7.4(10) . . . . ?
 C14 N2 C13 N1 -162.6(7) . . . . ?
 C14 C15 C20 C22 137.0(8) . . . . ?
 C14 C15 C20 C21 -98.8(9) . . . . ?
 C14 C15 C16 C17 1.6(12) . . . . ?
 C14 C19 C18 C17 -2.2(13) . . . . ?
 C23 C19 C18 C17 172.4(8) . . . . ?
 C2 C3 C4 C5 -0.2(12) . . . . ?
 C15 C14 C19 C23 -168.6(8) . . . . ?
 C15 C14 C19 C18 5.8(12) . . . . ?
 C15 C16 C17 C18 2.0(13) . . . . ?
 C20 C15 C16 C17 -175.6(8) . . . . ?
 C6 C5 C4 C3 -1.0(12) . . . . ?
 C1 N1 C13 N3 10.2(13) . . . . ?
 C1 N1 C13 N2 179.3(7) . . . . ?
 C1 C2 C3 C4 0.4(11) . . . . ?
 C1 C2 C7 C8 102.4(9) . . . . ?
 C1 C2 C7 C9 -134.8(8) . . . . ?
 C1 C6 C5 C4 1.9(12) . . . . ?
 C1 C6 C10 C11 -85.6(10) . . . . ?
 C1 C6 C10 C12 151.2(8) . . . . ?
 C26 N3 C13 N1 -85.0(13) . . . . ?
 C26 N3 C13 N2 106.6(11) . . . . ?
 C3 C2 C1 N1 174.6(7) . . . . ?
 C3 C2 C1 C6 0.5(11) . . . . ?
 C3 C2 C7 C8 -75.1(9) . . . . ?
 C3 C2 C7 C9 47.8(10) . . . . ?
 C19 C14 C15 C20 171.6(7) . . . . ?
 C19 C14 C15 C16 -5.5(12) . . . . ?
 C19 C18 C17 C16 -1.7(13) . . . . ?
 C7 C2 C1 N1 -2.8(10) . . . . ?
 C7 C2 C1 C6 -176.9(7) . . . . ?
 C7 C2 C3 C4 177.9(7) . . . . ?
 C27 C26 C31 C34 167.3(7) . . . . ?
 C27 C26 C31 C33 -75.8(9) . . . . ?
 C27 C26 C31 C32 47.4(10) . . . . ?
 C5 C6 C1 N1 -175.6(7) . . . . ?
 C5 C6 C1 C2 -1.7(11) . . . . ?
 C5 C6 C10 C11 90.0(9) . . . . ?
 C5 C6 C10 C12 -33.2(11) . . . . ?
 C38 O1 C35 C36 -11.2(10) . . . . ?
 C38 C37 C36 C35 -22.3(15) . . . . ?
 C35 O1 C38 C37 -1.7(9) . . . . ?
 C10 C6 C1 N1 0.1(11) . . . . ?
 C10 C6 C1 C2 174.0(7) . . . . ?
 C10 C6 C5 C4 -173.8(7) . . . . ?
 C31 C26 C27 C28 155.1(7) . . . . ?
 C31 C26 C27 C30 34.4(10) . . . . ?
 C31 C26 C27 C29 -86.6(9) . . . . ?
 C16 C15 C20 C22 -46.0(10) . . . . ?
 C16 C15 C20 C21 78.2(10) . . . . ?
 C24 C23 C19 C14 92.7(9) . . . . ?
 C24 C23 C19 C18 -81.7(10) . . . . ?
 C25 C23 C19 C14 -144.6(8) . . . . ?
 C25 C23 C19 C18 41.0(11) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_2
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected at 273K. There are some residual electron density around Br and subsequently resulted in higher Rint value.
;
_vrf_PLAT020_2
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.269 Report
RESPONSE: The data was collected at 273K. There are some residual electron density around Br and subsequently resulted in higher Rint value.
;
# end Validation Reply Form
