# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cocl2mic2
_database_code_depnum_ccdc_archive 'CCDC 1959508'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'(1,3-bis(2,6-diisopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)(1-(2,6-diisopropylphenyl)-3-(2-ethyl-6-isopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)cobalt(II) chloride'
_chemical_formula_moiety         'C64 H78 Cl2 Co N6'
_chemical_formula_sum            'C64 H78 Cl2 Co N6'
_chemical_formula_weight         1061.15
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   13.6433(10)
_cell_length_b                   15.2982(11)
_cell_length_c                   15.8757(12)
_cell_angle_alpha                97.413(2)
_cell_angle_beta                 91.715(3)
_cell_angle_gamma                97.494(2)
_cell_volume                     3254.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8967
_cell_measurement_temperature    100
_cell_measurement_theta_max      43.400
_cell_measurement_theta_min      4.702
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.9516.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_preparation       
'Two equivalents of free carbene with 1 eq of CoCl2 in THF'
_exptl_crystal_recrystallization_method 'Pentane into toluene'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8931
_reflns_number_total             13291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 v2013.6-2 (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.036
_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)+(0.0451P)²+0.3007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C62(H62), C35(H35), C47(H47), C26(H26), C59(H59), C50(H50), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C16(H16), C8(H8), C9(H9), C55(H55), C12(H12), C7(H7),
 C15(H15), C56(H56), C31(H31), C14(H14), C13(H13), C33(H33), C32(H32), C57(H57),
  C19(H19), C45(H45), C21(H21), C43(H43), C20(H20), C44(H44)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C63(H63A,H63B,H63C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C37(H37A,
 H37B,H37C), C64(H64A,H64B,H64C), C61(H61A,H61B,H61C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C60(H60A,H60B,
 H60C), C24(H24A,H24B,H24C)
;
_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
Co1 Co 0.25188(2) 0.66739(2) 0.64764(2) 0.01800(9) Uani 1 1 d . . . . .
Cl1 Cl 0.31285(4) 0.54660(3) 0.58322(4) 0.02712(14) Uani 1 1 d . . . . .
Cl2 Cl 0.12321(4) 0.71258(4) 0.58054(4) 0.03119(15) Uani 1 1 d . . . . .
N6 N 0.45645(13) 0.90677(11) 0.68810(11) 0.0200(4) Uani 1 1 d . . . . .
N5 N 0.48544(13) 0.87418(11) 0.61251(11) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.42558(12) 0.79661(10) 0.59490(11) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.20100(13) 0.57819(11) 0.88834(11) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.11981(13) 0.57657(11) 0.77469(11) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.11273(13) 0.54756(12) 0.85028(11) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.35944(15) 0.77650(13) 0.65540(13) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.36413(16) 0.66341(13) 0.86417(13) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.26126(15) 0.62567(13) 0.83729(13) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.20897(15) 0.62508(13) 0.76070(13) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.38174(15) 0.85120(13) 0.71695(13) 0.0188(5) Uani 1 1 d . . . . .
C29 C 0.44010(16) 0.74268(13) 0.51467(13) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.33517(16) 0.87254(13) 0.79847(14) 0.0212(5) Uani 1 1 d . . . . .
C10 C 0.38958(17) 0.70687(14) 0.94631(14) 0.0237(5) Uani 1 1 d . . . . .
H10 H 0.339663 0.713812 0.986158 0.028 Uiso 1 1 calc R . . . .
C34 C 0.51458(16) 0.68890(13) 0.51315(14) 0.0221(5) Uani 1 1 d . . . . .
C38 C 0.58261(16) 0.68568(14) 0.58976(14) 0.0238(5) Uani 1 1 d . . . . .
H38 H 0.556501 0.719839 0.640244 0.029 Uiso 1 1 calc R . . . .
C6 C 0.43849(16) 0.65521(14) 0.80584(14) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.422290 0.626217 0.749629 0.028 Uiso 1 1 calc R . . . .
C16 C 0.39043(17) 0.90957(14) 0.87274(14) 0.0248(5) Uani 1 1 d . . . . .
H16 H 0.460394 0.922201 0.871641 0.030 Uiso 1 1 calc R . . . .
C8 C 0.56026(17) 0.73083(15) 0.91213(15) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.627307 0.753028 0.928659 0.034 Uiso 1 1 calc R . . . .
C9 C 0.48748(17) 0.73994(15) 0.96990(15) 0.0285(6) Uani 1 1 d . . . . .
H9 H 0.504465 0.768946 1.025999 0.034 Uiso 1 1 calc R . . . .
C39 C 0.58597(18) 0.59095(14) 0.60891(15) 0.0287(6) Uani 1 1 d . . . . .
H39A H 0.518850 0.563080 0.617614 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.627846 0.592324 0.660431 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.613373 0.556560 0.560986 0.043 Uiso 1 1 calc GR . . . .
C55 C 0.4910(2) 1.14885(15) 0.76418(15) 0.0346(6) Uani 1 1 d . . . . .
H55 H 0.456313 1.198791 0.764070 0.041 Uiso 1 1 calc R . . . .
C17 C 0.03173(16) 0.55223(15) 0.71734(14) 0.0252(5) Uani 1 1 d . . . . .
C62 C 0.65870(18) 0.92751(15) 0.76256(15) 0.0304(6) Uani 1 1 d . . . . .
H62 H 0.614955 0.870940 0.740841 0.036 Uiso 1 1 calc R . . . .
C58 C 0.59707(18) 1.00329(14) 0.76475(14) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.23282(17) 0.85326(14) 0.80124(15) 0.0287(6) Uani 1 1 d . . . . .
H12 H 0.194376 0.827526 0.751160 0.034 Uiso 1 1 calc R . . . .
C53 C 0.50202(18) 0.99484(13) 0.72672(14) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.53571(17) 0.68945(15) 0.83028(15) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.585889 0.684434 0.790409 0.033 Uiso 1 1 calc R . . . .
C15 C 0.34398(18) 0.92809(15) 0.94820(15) 0.0318(6) Uani 1 1 d . . . . .
H15 H 0.382073 0.953953 0.998420 0.038 Uiso 1 1 calc R . . . .
C18 C -0.04078(18) 0.60811(16) 0.72221(16) 0.0338(6) Uani 1 1 d . . . . .
C56 C 0.5832(2) 1.15939(15) 0.80409(15) 0.0339(6) Uani 1 1 d . . . . .
H56 H 0.611223 1.216313 0.831859 0.041 Uiso 1 1 calc R . . . .
C31 C 0.39219(19) 0.69447(15) 0.36988(15) 0.0327(6) Uani 1 1 d . . . . .
H31 H 0.350763 0.694933 0.320813 0.039 Uiso 1 1 calc R . . . .
C30 C 0.37709(17) 0.74820(14) 0.44464(14) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.24228(19) 0.90898(17) 0.95045(16) 0.0379(7) Uani 1 1 d . . . . .
H14 H 0.210451 0.921461 1.002200 0.045 Uiso 1 1 calc R . . . .
C22 C 0.02477(18) 0.47216(15) 0.66248(14) 0.0283(6) Uani 1 1 d . . . . .
C41 C 0.22374(17) 0.55380(14) 0.97146(14) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.18699(18) 0.87160(16) 0.87706(16) 0.0355(6) Uani 1 1 d . . . . .
H13 H 0.117123 0.858409 0.878666 0.043 Uiso 1 1 calc R . . . .
C33 C 0.52684(18) 0.63758(14) 0.43558(15) 0.0286(6) Uani 1 1 d . . . . .
H33 H 0.577570 0.600413 0.431310 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3488(2) 0.90675(15) 0.44256(16) 0.0379(6) Uani 1 1 d . . . . .
H36A H 0.403601 0.923961 0.485261 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.299571 0.947798 0.452299 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.374030 0.909153 0.385637 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.44723(18) 1.06534(14) 0.72351(15) 0.0282(6) Uani 1 1 d . . . . .
C32 C 0.4660(2) 0.64038(15) 0.36526(15) 0.0341(6) Uani 1 1 d . . . . .
H32 H 0.475006 0.604819 0.313157 0.041 Uiso 1 1 calc R . . . .
C57 C 0.63572(19) 1.08823(15) 0.80432(14) 0.0318(6) Uani 1 1 d . . . . .
H57 H 0.699610 1.097169 0.832027 0.038 Uiso 1 1 calc R . . . .
C35 C 0.30057(18) 0.81186(15) 0.44955(15) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.271512 0.812381 0.506670 0.037 Uiso 1 1 calc R . . . .
C42 C 0.18597(18) 0.59971(15) 1.04247(15) 0.0309(6) Uani 1 1 d . . . . .
C47 C 0.11763(19) 0.66906(15) 1.03443(16) 0.0351(6) Uani 1 1 d . . . . .
H47 H 0.125901 0.689271 0.977315 0.042 Uiso 1 1 calc R . . . .
C26 C 0.10192(19) 0.40913(15) 0.66293(15) 0.0331(6) Uani 1 1 d . . . . .
H26 H 0.166264 0.444444 0.685693 0.040 Uiso 1 1 calc R . . . .
C59 C 0.34718(19) 1.05719(15) 0.67680(17) 0.0370(6) Uani 1 1 d . . . . .
H59 H 0.328409 0.993425 0.652215 0.044 Uiso 1 1 calc R . . . .
C19 C -0.12513(19) 0.58155(18) 0.66869(17) 0.0429(7) Uani 1 1 d . . . . .
H19 H -0.176961 0.617538 0.670858 0.051 Uiso 1 1 calc R . . . .
C46 C 0.28301(18) 0.48649(15) 0.97487(15) 0.0298(6) Uani 1 1 d . . . . .
C50 C 0.31795(18) 0.43362(15) 0.89654(16) 0.0327(6) Uani 1 1 d . . . . .
H50 H 0.292957 0.457449 0.845423 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3083(2) 0.46795(17) 1.05585(17) 0.0424(7) Uani 1 1 d . . . . .
H45 H 0.349981 0.423758 1.061719 0.051 Uiso 1 1 calc R . . . .
C23 C -0.03313(18) 0.69440(17) 0.78314(18) 0.0429(7) Uani 1 1 d . . . . .
H23 H 0.034380 0.705061 0.811910 0.051 Uiso 1 1 calc R . . . .
C21 C -0.0605(2) 0.45063(17) 0.60902(16) 0.0385(7) Uani 1 1 d . . . . .
H21 H -0.067476 0.397983 0.569195 0.046 Uiso 1 1 calc R . . . .
C63 C 0.7016(2) 0.91835(16) 0.84995(16) 0.0439(7) Uani 1 1 d . . . . .
H63A H 0.748571 0.971414 0.870710 0.066 Uiso 1 1 calc GR . . . .
H63B H 0.735944 0.865641 0.846058 0.066 Uiso 1 1 calc GR . . . .
H63C H 0.648083 0.912084 0.889424 0.066 Uiso 1 1 calc GR . . . .
C43 C 0.2129(2) 0.57635(18) 1.12150(16) 0.0458(8) Uani 1 1 d . . . . .
H43 H 0.188482 0.605037 1.171721 0.055 Uiso 1 1 calc R . . . .
C51 C 0.43082(19) 0.44321(17) 0.89531(17) 0.0427(7) Uani 1 1 d . . . . .
H51A H 0.457407 0.506183 0.897474 0.064 Uiso 1 1 calc GR . . . .
H51B H 0.450222 0.409768 0.843004 0.064 Uiso 1 1 calc GR . . . .
H51C H 0.457176 0.419836 0.944678 0.064 Uiso 1 1 calc GR . . . .
C20 C -0.1346(2) 0.50386(18) 0.61263(17) 0.0449(7) Uani 1 1 d . . . . .
H20 H -0.192451 0.487008 0.576375 0.054 Uiso 1 1 calc R . . . .
C52 C 0.2739(2) 0.33545(16) 0.89045(18) 0.0442(7) Uani 1 1 d . . . . .
H52A H 0.298082 0.310238 0.939531 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.293805 0.302726 0.837970 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.201505 0.330632 0.889971 0.066 Uiso 1 1 calc GR . . . .
C25 C -0.0458(2) 0.77424(18) 0.7379(2) 0.0558(9) Uani 1 1 d . . . . .
H25A H 0.002994 0.779014 0.694073 0.084 Uiso 1 1 calc GR . . . .
H25B H -0.035858 0.828466 0.779143 0.084 Uiso 1 1 calc GR . . . .
H25C H -0.112642 0.766717 0.711319 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.6858(2) 0.73071(19) 0.5765(2) 0.0560(9) Uani 1 1 d . . . . .
H40A H 0.714897 0.695948 0.529899 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.727098 0.734583 0.628790 0.084 Uiso 1 1 calc GR . . . .
H40C H 0.681896 0.790697 0.562393 0.084 Uiso 1 1 calc GR . . . .
C37 C 0.21537(19) 0.78470(18) 0.38210(17) 0.0447(7) Uani 1 1 d . . . . .
H37A H 0.240188 0.791662 0.325729 0.067 Uiso 1 1 calc GR . . . .
H37B H 0.163523 0.822658 0.394086 0.067 Uiso 1 1 calc GR . . . .
H37C H 0.187976 0.722425 0.383429 0.067 Uiso 1 1 calc GR . . . .
C64 C 0.7411(2) 0.94095(19) 0.70073(19) 0.0534(8) Uani 1 1 d . . . . .
H64A H 0.712036 0.941208 0.643587 0.080 Uiso 1 1 calc GR . . . .
H64B H 0.781556 0.892409 0.699857 0.080 Uiso 1 1 calc GR . . . .
H64C H 0.782733 0.997848 0.719041 0.080 Uiso 1 1 calc GR . . . .
C44 C 0.2738(2) 0.51277(19) 1.12754(17) 0.0522(8) Uani 1 1 d . . . . .
H44 H 0.292563 0.499320 1.182022 0.063 Uiso 1 1 calc R . . . .
C61 C 0.3525(2) 1.11289(17) 0.60291(19) 0.0561(9) Uani 1 1 d . . . . .
H61A H 0.366129 1.176195 0.625494 0.084 Uiso 1 1 calc GR . . . .
H61B H 0.289160 1.101385 0.569935 0.084 Uiso 1 1 calc GR . . . .
H61C H 0.405462 1.096680 0.566112 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.0721(2) 0.33992(18) 0.72186(17) 0.0505(8) Uani 1 1 d . . . . .
H27A H 0.064255 0.370040 0.779109 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.123538 0.301034 0.723989 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.009330 0.304246 0.700332 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.1176(2) 0.36158(18) 0.57474(16) 0.0484(8) Uani 1 1 d . . . . .
H28A H 0.057308 0.321573 0.553866 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.172855 0.327004 0.578070 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.132586 0.405630 0.535666 0.073 Uiso 1 1 calc GR . . . .
C49 C 0.1413(2) 0.75083(18) 1.10182(18) 0.0532(8) Uani 1 1 d . . . . .
H49A H 0.127345 0.733796 1.158123 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.100369 0.796229 1.089755 0.080 Uiso 1 1 calc GR . . . .
H49C H 0.211404 0.774813 1.100745 0.080 Uiso 1 1 calc GR . . . .
C48 C 0.0090(2) 0.62761(18) 1.0387(2) 0.0548(9) Uani 1 1 d . . . . .
H48A H -0.007644 0.579589 0.991310 0.082 Uiso 1 1 calc GR . . . .
H48B H -0.034380 0.673317 1.034757 0.082 Uiso 1 1 calc GR . . . .
H48C H 0.000010 0.603566 1.092641 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.2669(2) 1.08271(18) 0.7376(2) 0.0579(9) Uani 1 1 d . . . . .
H60A H 0.266112 1.047241 0.784812 0.087 Uiso 1 1 calc GR . . . .
H60B H 0.202236 1.071141 0.706833 0.087 Uiso 1 1 calc GR . . . .
H60C H 0.281305 1.146044 0.759922 0.087 Uiso 1 1 calc GR . . . .
C24 C -0.1084(3) 0.6873(3) 0.8515(2) 0.0908(13) Uani 1 1 d . . . . .
H24A H -0.175427 0.679483 0.825122 0.136 Uiso 1 1 calc GR . . . .
H24B H -0.098474 0.741792 0.892409 0.136 Uiso 1 1 calc GR . . . .
H24C H -0.099938 0.636146 0.880955 0.136 Uiso 1 1 calc GR . . . .


_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
Co1 Cl1 2.2620(6) . ?
Co1 Cl2 2.2559(7) . ?
Co1 C3 2.062(2) . ?
Co1 C1 2.061(2) . ?
N6 N5 1.331(2) . ?
N6 C4 1.369(3) . ?
N6 C53 1.457(3) . ?
N5 N4 1.342(2) . ?
N4 C3 1.374(3) . ?
N4 C29 1.459(2) . ?
N3 N2 1.331(2) . ?
N3 C2 1.377(3) . ?
N3 C41 1.452(3) . ?
N1 N2 1.334(2) . ?
N1 C1 1.380(3) . ?
N1 C17 1.464(3) . ?
C3 C4 1.399(3) . ?
C5 C2 1.475(3) . ?
C5 C10 1.397(3) . ?
C5 C6 1.401(3) . ?
C2 C1 1.390(3) . ?
C4 C11 1.476(3) . ?
C29 C34 1.387(3) . ?
C29 C30 1.403(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(3) . ?
C34 C38 1.517(3) . ?
C34 C33 1.399(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.525(3) . ?
C38 C40 1.517(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C8 C7 1.381(3) . ?
C9 H9 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.372(4) . ?
C55 C54 1.404(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.399(3) . ?
C62 H62 1.0000 . ?
C62 C58 1.516(3) . ?
C62 C63 1.520(3) . ?
C62 C64 1.526(4) . ?
C58 C53 1.397(3) . ?
C58 C57 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C53 C54 1.395(3) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.383(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.522(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(3) . ?
C31 C32 1.383(3) . ?
C30 C35 1.515(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(3) . ?
C22 C26 1.518(3) . ?
C22 C21 1.396(3) . ?
C41 C42 1.398(3) . ?
C41 C46 1.395(3) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.379(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.533(3) . ?
C54 C59 1.516(3) . ?
C32 H32 0.9500 . ?
C57 H57 0.9500 . ?
C35 H35 1.0000 . ?
C35 C37 1.535(3) . ?
C42 C47 1.516(4) . ?
C42 C43 1.399(4) . ?
C47 H47 1.0000 . ?
C47 C49 1.531(3) . ?
C47 C48 1.541(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.526(3) . ?
C26 C28 1.527(3) . ?
C59 H59 1.0000 . ?
C59 C61 1.534(4) . ?
C59 C60 1.536(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C46 C50 1.518(3) . ?
C46 C45 1.395(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.529(3) . ?
C50 C52 1.533(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(4) . ?
C23 H23 1.0000 . ?
C23 C25 1.520(4) . ?
C23 C24 1.521(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.370(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C20 H20 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C44 H44 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cl2 Co1 Cl1 117.25(2) . . ?
C3 Co1 Cl1 109.09(6) . . ?
C3 Co1 Cl2 102.81(6) . . ?
C1 Co1 Cl1 101.35(6) . . ?
C1 Co1 Cl2 110.14(6) . . ?
C1 Co1 C3 116.86(8) . . ?
N5 N6 C4 112.45(16) . . ?
N5 N6 C53 118.58(17) . . ?
C4 N6 C53 128.90(17) . . ?
N6 N5 N4 102.43(15) . . ?
N5 N4 C3 116.17(16) . . ?
N5 N4 C29 116.11(16) . . ?
C3 N4 C29 127.70(16) . . ?
N2 N3 C2 111.88(17) . . ?
N2 N3 C41 118.82(17) . . ?
C2 N3 C41 129.15(18) . . ?
N2 N1 C1 115.96(18) . . ?
N2 N1 C17 115.47(17) . . ?
C1 N1 C17 128.57(18) . . ?
N3 N2 N1 102.92(16) . . ?
N4 C3 Co1 127.01(14) . . ?
N4 C3 C4 101.22(17) . . ?
C4 C3 Co1 131.64(15) . . ?
C10 C5 C2 121.84(19) . . ?
C10 C5 C6 119.1(2) . . ?
C6 C5 C2 119.10(19) . . ?
N3 C2 C5 122.00(19) . . ?
N3 C2 C1 107.85(18) . . ?
C1 C2 C5 130.06(19) . . ?
N1 C1 Co1 126.51(15) . . ?
N1 C1 C2 101.38(18) . . ?
C2 C1 Co1 131.62(15) . . ?
N6 C4 C3 107.73(18) . . ?
N6 C4 C11 123.20(18) . . ?
C3 C4 C11 129.05(19) . . ?
C34 C29 N4 117.76(19) . . ?
C34 C29 C30 124.6(2) . . ?
C30 C29 N4 117.68(19) . . ?
C16 C11 C4 122.2(2) . . ?
C12 C11 C4 118.6(2) . . ?
C12 C11 C16 119.2(2) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C29 C34 C38 123.22(19) . . ?
C29 C34 C33 116.7(2) . . ?
C33 C34 C38 120.1(2) . . ?
C34 C38 H38 107.9 . . ?
C34 C38 C39 112.32(18) . . ?
C39 C38 H38 107.9 . . ?
C40 C38 C34 110.0(2) . . ?
C40 C38 H38 107.9 . . ?
C40 C38 C39 110.6(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C54 121.0(2) . . ?
C54 C55 H55 119.5 . . ?
C18 C17 N1 118.41(19) . . ?
C18 C17 C22 124.0(2) . . ?
C22 C17 N1 117.5(2) . . ?
C58 C62 H62 108.1 . . ?
C58 C62 C63 112.5(2) . . ?
C58 C62 C64 109.4(2) . . ?
C63 C62 H62 108.1 . . ?
C63 C62 C64 110.5(2) . . ?
C64 C62 H62 108.1 . . ?
C53 C58 C62 123.81(19) . . ?
C57 C58 C62 120.1(2) . . ?
C57 C58 C53 116.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C58 C53 N6 118.20(19) . . ?
C54 C53 N6 117.5(2) . . ?
C54 C53 C58 124.3(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C17 C18 C19 117.0(2) . . ?
C17 C18 C23 123.6(2) . . ?
C19 C18 C23 119.5(2) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(2) . . ?
C57 C56 H56 119.6 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C29 C30 C35 121.79(19) . . ?
C31 C30 C29 115.8(2) . . ?
C31 C30 C35 122.3(2) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C17 C22 C26 122.8(2) . . ?
C21 C22 C17 116.1(2) . . ?
C21 C22 C26 121.0(2) . . ?
C42 C41 N3 118.1(2) . . ?
C46 C41 N3 117.4(2) . . ?
C46 C41 C42 124.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C55 C54 C59 119.4(2) . . ?
C53 C54 C55 116.5(2) . . ?
C53 C54 C59 124.1(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C58 C57 H57 119.2 . . ?
C56 C57 C58 121.5(2) . . ?
C56 C57 H57 119.2 . . ?
C30 C35 C36 110.9(2) . . ?
C30 C35 H35 107.6 . . ?
C30 C35 C37 113.4(2) . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C37 109.4(2) . . ?
C37 C35 H35 107.6 . . ?
C41 C42 C47 122.1(2) . . ?
C41 C42 C43 116.1(2) . . ?
C43 C42 C47 121.8(2) . . ?
C42 C47 H47 107.9 . . ?
C42 C47 C49 112.9(2) . . ?
C42 C47 C48 110.2(2) . . ?
C49 C47 H47 107.9 . . ?
C49 C47 C48 110.0(2) . . ?
C48 C47 H47 107.9 . . ?
C22 C26 H26 108.2 . . ?
C22 C26 C27 109.7(2) . . ?
C22 C26 C28 113.2(2) . . ?
C27 C26 H26 108.2 . . ?
C27 C26 C28 109.1(2) . . ?
C28 C26 H26 108.2 . . ?
C54 C59 H59 107.7 . . ?
C54 C59 C61 111.0(2) . . ?
C54 C59 C60 111.4(2) . . ?
C61 C59 H59 107.7 . . ?
C61 C59 C60 111.1(2) . . ?
C60 C59 H59 107.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C41 C46 C50 123.5(2) . . ?
C45 C46 C41 116.2(2) . . ?
C45 C46 C50 120.3(2) . . ?
C46 C50 H50 107.9 . . ?
C46 C50 C51 112.1(2) . . ?
C46 C50 C52 110.3(2) . . ?
C51 C50 H50 107.9 . . ?
C51 C50 C52 110.7(2) . . ?
C52 C50 H50 107.9 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C18 C23 H23 107.8 . . ?
C25 C23 C18 112.6(2) . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 109.5(3) . . ?
C24 C23 C18 111.1(2) . . ?
C24 C23 H23 107.8 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 H43 119.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.970 579.8 107.3 ?

_olex2_exptl_crystal_mounting_method 'suspended in paratone on nylon loop'
_olex2_submission_original_sample_id JR_224
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cobr2mic2
_database_code_depnum_ccdc_archive 'CCDC 1959509'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'(1,3-bis(2,6-diisopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)(1-(2,6-diisopropylphenyl)-3-(2-ethyl-6-isopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)cobalt(II) bromide'
_chemical_formula_moiety         'C64 H78 Br2 Co N6'
_chemical_formula_sum            'C64 H78 Br2 Co N6'
_chemical_formula_weight         1150.07
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5223(7)
_cell_length_b                   19.7040(11)
_cell_length_c                   24.1592(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.4890(10)
_cell_angle_gamma                90
_cell_volume                     5959.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5303
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0689 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.8805. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         1.334
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6531
_reflns_number_total             11339
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+3.0918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38), C47(H47), C50(H50), C59(H59), C62(H62)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33),
  C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_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
Br1 Br 0.44582(4) 0.88968(2) 0.70401(2) 0.04620(16) Uani 1 1 d . . . . .
Br2 Br 0.69385(3) 0.78169(2) 0.64521(2) 0.02972(13) Uani 1 1 d . . . . .
Co1 Co 0.52188(4) 0.77932(3) 0.68820(2) 0.01856(14) Uani 1 1 d . . . . .
N1 N 0.3935(2) 0.74784(15) 0.58230(13) 0.0158(7) Uani 1 1 d . . . . .
N2 N 0.3025(2) 0.72597(15) 0.55827(13) 0.0180(7) Uani 1 1 d . . . . .
N3 N 0.2541(2) 0.69584(14) 0.59976(13) 0.0153(7) Uani 1 1 d . . . . .
N4 N 0.5898(2) 0.76058(15) 0.81095(13) 0.0179(8) Uani 1 1 d . . . . .
N5 N 0.6227(2) 0.71757(16) 0.85086(13) 0.0192(7) Uani 1 1 d . . . . .
N6 N 0.6104(2) 0.65765(16) 0.82670(13) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.4072(3) 0.73491(18) 0.63782(15) 0.0156(9) Uani 1 1 d . . . . .
C2 C 0.3140(3) 0.69826(17) 0.64848(16) 0.0147(9) Uani 1 1 d . . . . .
C3 C 0.5574(3) 0.73166(19) 0.76157(16) 0.0187(9) Uani 1 1 d . . . . .
C4 C 0.5712(3) 0.66294(19) 0.77327(16) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.2767(3) 0.66567(19) 0.69936(16) 0.0174(9) Uani 1 1 d . . . . .
C6 C 0.2907(3) 0.6981(2) 0.75017(17) 0.0240(10) Uani 1 1 d . . . . .
H6 H 0.325335 0.740947 0.752233 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2539(3) 0.6677(2) 0.79784(17) 0.0277(11) Uani 1 1 d . . . . .
H7 H 0.263329 0.689947 0.832504 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2037(3) 0.6052(2) 0.79530(17) 0.0284(11) Uani 1 1 d . . . . .
H8 H 0.178662 0.584782 0.828119 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1900(3) 0.5727(2) 0.74523(18) 0.0259(10) Uani 1 1 d . . . . .
H9 H 0.155128 0.529911 0.743365 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2274(3) 0.60256(19) 0.69750(17) 0.0203(9) Uani 1 1 d . . . . .
H10 H 0.219092 0.579557 0.663095 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5433(3) 0.60354(19) 0.73835(17) 0.0206(10) Uani 1 1 d . . . . .
C12 C 0.4767(3) 0.5524(2) 0.75774(18) 0.0270(10) Uani 1 1 d . . . . .
H12 H 0.453524 0.553833 0.794856 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4440(3) 0.4995(2) 0.7234(2) 0.0346(12) Uani 1 1 d . . . . .
H13 H 0.398977 0.464855 0.737083 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4769(4) 0.4972(2) 0.6694(2) 0.0344(12) Uani 1 1 d . . . . .
H14 H 0.454335 0.461232 0.645630 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5430(4) 0.5475(2) 0.65015(18) 0.0348(12) Uani 1 1 d . . . . .
H15 H 0.566019 0.545833 0.613021 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5763(4) 0.6006(2) 0.68417(18) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.621745 0.634864 0.670284 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4656(3) 0.7824(2) 0.54487(16) 0.0211(9) Uani 1 1 d . . . . .
C18 C 0.4485(3) 0.8511(2) 0.53493(18) 0.0283(11) Uani 1 1 d . . . . .
C19 C 0.5172(4) 0.8824(2) 0.4985(2) 0.0442(13) Uani 1 1 d . . . . .
H19 H 0.508138 0.929285 0.490340 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5980(4) 0.8469(3) 0.4741(2) 0.0503(15) Uani 1 1 d . . . . .
H20 H 0.644847 0.869485 0.449831 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6113(3) 0.7785(3) 0.48461(19) 0.0410(13) Uani 1 1 d . . . . .
H21 H 0.666971 0.754445 0.467240 0.049 Uiso 1 1 calc R . . . .
C22 C 0.5444(3) 0.7442(2) 0.52030(17) 0.0278(11) Uani 1 1 d . . . . .
C23 C 0.3554(3) 0.8891(2) 0.55851(19) 0.0309(11) Uani 1 1 d . . . . .
H23 H 0.335469 0.865988 0.593603 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2586(3) 0.8849(2) 0.5179(2) 0.0435(13) Uani 1 1 d . . . . .
H24A H 0.276904 0.905757 0.482600 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.197908 0.908955 0.533552 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.239471 0.837178 0.511816 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.3802(4) 0.9632(2) 0.5723(2) 0.0465(14) Uani 1 1 d . . . . .
H25A H 0.448853 0.965957 0.592617 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.323719 0.981755 0.595164 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.384106 0.989413 0.537927 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.5559(3) 0.6682(2) 0.52869(18) 0.0288(11) Uani 1 1 d . . . . .
H26 H 0.516496 0.655642 0.562659 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6718(3) 0.6461(2) 0.53725(19) 0.0383(12) Uani 1 1 d . . . . .
H27A H 0.711091 0.655019 0.503464 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.674303 0.597499 0.545674 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.704383 0.671670 0.568114 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.5038(4) 0.6309(2) 0.4797(2) 0.0467(14) Uani 1 1 d . . . . .
H28A H 0.430732 0.647542 0.473658 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.502221 0.582106 0.487565 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.545114 0.639022 0.446440 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.5877(3) 0.83289(19) 0.82508(16) 0.0212(10) Uani 1 1 d . . . . .
C30 C 0.4948(3) 0.8584(2) 0.84795(17) 0.0260(10) Uani 1 1 d . . . . .
C31 C 0.4939(3) 0.9277(2) 0.85922(18) 0.0305(11) Uani 1 1 d . . . . .
H31 H 0.432448 0.947227 0.875105 0.037 Uiso 1 1 calc R . . . .
C32 C 0.5795(3) 0.9685(2) 0.84798(17) 0.0291(11) Uani 1 1 d . . . . .
H32 H 0.576284 1.015844 0.855389 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6699(3) 0.9408(2) 0.82595(17) 0.0274(10) Uani 1 1 d . . . . .
H33 H 0.729139 0.969430 0.819011 0.033 Uiso 1 1 calc R . . . .
C34 C 0.6770(3) 0.87186(19) 0.81354(16) 0.0200(9) Uani 1 1 d . . . . .
C35 C 0.4000(3) 0.8147(2) 0.8616(2) 0.0377(12) Uani 1 1 d . . . . .
H35 H 0.408046 0.770338 0.841993 0.045 Uiso 1 1 calc R . . . .
C36 C 0.2932(3) 0.8456(3) 0.8429(2) 0.0546(16) Uani 1 1 d . . . . .
H36A H 0.278715 0.885869 0.865256 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.236171 0.812204 0.847588 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.296323 0.858517 0.803792 0.082 Uiso 1 1 calc GR . . . .
C37 C 0.4025(4) 0.8003(3) 0.9239(2) 0.0551(16) Uani 1 1 d . . . . .
H37A H 0.471527 0.780264 0.934795 0.083 Uiso 1 1 calc GR . . . .
H37B H 0.344991 0.768694 0.932680 0.083 Uiso 1 1 calc GR . . . .
H37C H 0.392635 0.842882 0.944159 0.083 Uiso 1 1 calc GR . . . .
C38 C 0.7777(3) 0.8432(2) 0.78889(17) 0.0221(10) Uani 1 1 d . . . . .
H38 H 0.758574 0.799779 0.769695 0.026 Uiso 1 1 calc R . . . .
C39 C 0.8584(3) 0.8269(2) 0.83558(18) 0.0350(12) Uani 1 1 d . . . . .
H39A H 0.876463 0.868587 0.855917 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.923222 0.807813 0.819886 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.827259 0.793942 0.860872 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.8240(3) 0.8913(2) 0.74611(17) 0.0299(11) Uani 1 1 d . . . . .
H40A H 0.769299 0.901623 0.717592 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.885399 0.869798 0.728919 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.847000 0.933486 0.764373 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.1468(3) 0.66985(19) 0.58885(16) 0.0182(9) Uani 1 1 d . . . . .
C42 C 0.0622(3) 0.70436(19) 0.61172(16) 0.0205(10) Uani 1 1 d . . . . .
C43 C -0.0397(3) 0.6772(2) 0.60032(18) 0.0272(11) Uani 1 1 d . . . . .
H43 H -0.100741 0.698536 0.615061 0.033 Uiso 1 1 calc R . . . .
C44 C -0.0524(3) 0.6199(2) 0.56808(19) 0.0340(12) Uani 1 1 d . . . . .
H44 H -0.122042 0.602344 0.560812 0.041 Uiso 1 1 calc R . . . .
C45 C 0.0351(3) 0.5878(2) 0.54620(18) 0.0310(11) Uani 1 1 d . . . . .
H45 H 0.024577 0.548456 0.524036 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1378(3) 0.6119(2) 0.55591(16) 0.0217(9) Uani 1 1 d . . . . .
C47 C 0.0737(3) 0.76736(19) 0.64707(17) 0.0245(10) Uani 1 1 d . . . . .
H47 H 0.151572 0.778049 0.651195 0.029 Uiso 1 1 calc R . . . .
C48 C 0.0303(3) 0.7556(2) 0.70513(17) 0.0325(11) Uani 1 1 d . . . . .
H48A H -0.047350 0.749744 0.702530 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.047610 0.794767 0.728679 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.063068 0.714689 0.721255 0.049 Uiso 1 1 calc GR . . . .
C49 C 0.0182(4) 0.8284(2) 0.61920(19) 0.0369(12) Uani 1 1 d . . . . .
H49A H 0.046529 0.834967 0.582156 0.055 Uiso 1 1 calc GR . . . .
H49B H 0.031409 0.869206 0.641507 0.055 Uiso 1 1 calc GR . . . .
H49C H -0.058878 0.819909 0.616149 0.055 Uiso 1 1 calc GR . . . .
C50 C 0.2318(3) 0.5757(2) 0.53094(17) 0.0262(10) Uani 1 1 d . . . . .
H50 H 0.298237 0.599626 0.543894 0.031 Uiso 1 1 calc R . . . .
C51 C 0.2262(4) 0.5801(3) 0.46815(18) 0.0492(14) Uani 1 1 d . . . . .
H51A H 0.162264 0.556336 0.454143 0.074 Uiso 1 1 calc GR . . . .
H51B H 0.289919 0.558880 0.452945 0.074 Uiso 1 1 calc GR . . . .
H51C H 0.222912 0.627796 0.456856 0.074 Uiso 1 1 calc GR . . . .
C52 C 0.2402(4) 0.5020(2) 0.5505(2) 0.0430(13) Uani 1 1 d . . . . .
H52A H 0.244352 0.500754 0.591062 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.304573 0.481222 0.535655 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.177100 0.476693 0.537350 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.6502(3) 0.59678(19) 0.85471(17) 0.0226(10) Uani 1 1 d . . . . .
C54 C 0.7548(3) 0.5765(2) 0.84283(16) 0.0241(10) Uani 1 1 d . . . . .
C55 C 0.7872(4) 0.5145(2) 0.86527(18) 0.0313(11) Uani 1 1 d . . . . .
H55 H 0.856512 0.497798 0.857673 0.038 Uiso 1 1 calc R . . . .
C56 C 0.7210(4) 0.4764(2) 0.89840(18) 0.0351(12) Uani 1 1 d . . . . .
H56 H 0.744235 0.433652 0.912345 0.042 Uiso 1 1 calc R . . . .
C57 C 0.6213(4) 0.5009(2) 0.91102(17) 0.0325(12) Uani 1 1 d . . . . .
H57 H 0.577812 0.475233 0.934908 0.039 Uiso 1 1 calc R . . . .
C58 C 0.5824(3) 0.5620(2) 0.88992(17) 0.0277(11) Uani 1 1 d . . . . .
C59 C 0.8298(3) 0.6195(2) 0.80962(17) 0.0264(10) Uani 1 1 d . . . . .
H59 H 0.791271 0.661988 0.798398 0.032 Uiso 1 1 calc R . . . .
C60 C 0.9272(3) 0.6395(2) 0.84630(19) 0.0366(12) Uani 1 1 d . . . . .
H60A H 0.903153 0.664247 0.878870 0.055 Uiso 1 1 calc GR . . . .
H60B H 0.974949 0.668476 0.825137 0.055 Uiso 1 1 calc GR . . . .
H60C H 0.965617 0.598460 0.858231 0.055 Uiso 1 1 calc GR . . . .
C61 C 0.8646(4) 0.5837(2) 0.75743(18) 0.0379(12) Uani 1 1 d . . . . .
H61A H 0.903894 0.542273 0.767524 0.057 Uiso 1 1 calc GR . . . .
H61B H 0.910909 0.613818 0.736477 0.057 Uiso 1 1 calc GR . . . .
H61C H 0.801523 0.571784 0.734603 0.057 Uiso 1 1 calc GR . . . .
C62 C 0.4758(3) 0.5911(2) 0.90670(18) 0.0335(12) Uani 1 1 d . . . . .
H62 H 0.452501 0.624637 0.877730 0.040 Uiso 1 1 calc R . . . .
C63 C 0.4895(4) 0.6292(3) 0.96130(19) 0.0460(14) Uani 1 1 d . . . . .
H63A H 0.514188 0.597643 0.990278 0.069 Uiso 1 1 calc GR . . . .
H63B H 0.420867 0.648837 0.971516 0.069 Uiso 1 1 calc GR . . . .
H63C H 0.542170 0.665480 0.957240 0.069 Uiso 1 1 calc GR . . . .
C64 C 0.3879(4) 0.5383(3) 0.9115(2) 0.0535(15) Uani 1 1 d . . . . .
H64A H 0.384128 0.510884 0.877626 0.080 Uiso 1 1 calc GR . . . .
H64B H 0.319303 0.561153 0.916486 0.080 Uiso 1 1 calc GR . . . .
H64C H 0.403613 0.508870 0.943335 0.080 Uiso 1 1 calc GR . . . .


_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 2.4085(7) . ?
Br2 Co1 2.4156(7) . ?
Co1 C1 2.054(4) . ?
Co1 C3 2.045(4) . ?
N1 N2 1.336(4) . ?
N1 C1 1.372(4) . ?
N1 C17 1.463(5) . ?
N2 N3 1.325(4) . ?
N3 C2 1.380(5) . ?
N3 C41 1.456(4) . ?
N4 N5 1.341(4) . ?
N4 C3 1.374(5) . ?
N4 C29 1.466(5) . ?
N5 N6 1.324(4) . ?
N6 C4 1.373(5) . ?
N6 C53 1.458(5) . ?
C1 C2 1.401(5) . ?
C2 C5 1.474(5) . ?
C3 C4 1.393(5) . ?
C4 C11 1.479(5) . ?
C5 C6 1.391(5) . ?
C5 C10 1.389(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 C16 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(6) . ?
C17 C22 1.386(5) . ?
C18 C19 1.391(6) . ?
C18 C23 1.510(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
C22 C26 1.518(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.541(6) . ?
C23 C25 1.527(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.523(5) . ?
C26 C28 1.525(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.395(5) . ?
C29 C34 1.391(5) . ?
C30 C31 1.392(6) . ?
C30 C35 1.510(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C38 1.518(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.527(6) . ?
C35 C37 1.531(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.529(5) . ?
C38 C40 1.528(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.386(5) . ?
C41 C46 1.395(5) . ?
C42 C43 1.405(5) . ?
C42 C47 1.511(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C46 C50 1.515(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.535(5) . ?
C47 C49 1.536(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.519(6) . ?
C50 C52 1.530(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.406(5) . ?
C53 C58 1.397(5) . ?
C54 C55 1.394(6) . ?
C54 C59 1.511(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(6) . ?
C58 C62 1.518(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.541(6) . ?
C59 C61 1.519(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.523(6) . ?
C62 C64 1.522(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
Br1 Co1 Br2 114.29(3) . . ?
C1 Co1 Br1 101.84(10) . . ?
C1 Co1 Br2 111.78(10) . . ?
C3 Co1 Br1 110.81(10) . . ?
C3 Co1 Br2 101.84(10) . . ?
C3 Co1 C1 116.82(15) . . ?
N2 N1 C1 116.6(3) . . ?
N2 N1 C17 114.5(3) . . ?
C1 N1 C17 128.8(3) . . ?
N3 N2 N1 102.6(3) . . ?
N2 N3 C2 112.3(3) . . ?
N2 N3 C41 117.3(3) . . ?
C2 N3 C41 130.2(3) . . ?
N5 N4 C3 116.1(3) . . ?
N5 N4 C29 117.0(3) . . ?
C3 N4 C29 126.8(3) . . ?
N6 N5 N4 102.5(3) . . ?
N5 N6 C4 112.4(3) . . ?
N5 N6 C53 119.6(3) . . ?
C4 N6 C53 127.5(3) . . ?
N1 C1 Co1 124.6(3) . . ?
N1 C1 C2 101.1(3) . . ?
C2 C1 Co1 133.1(3) . . ?
N3 C2 C1 107.3(3) . . ?
N3 C2 C5 121.2(3) . . ?
C1 C2 C5 131.4(3) . . ?
N4 C3 Co1 127.9(3) . . ?
N4 C3 C4 101.2(3) . . ?
C4 C3 Co1 130.2(3) . . ?
N6 C4 C3 107.7(3) . . ?
N6 C4 C11 123.3(3) . . ?
C3 C4 C11 128.8(4) . . ?
C6 C5 C2 120.0(3) . . ?
C10 C5 C2 120.9(4) . . ?
C10 C5 C6 119.1(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C4 120.9(4) . . ?
C16 C11 C4 120.0(4) . . ?
C16 C11 C12 118.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 N1 117.7(3) . . ?
C22 C17 N1 118.0(4) . . ?
C22 C17 C18 124.2(4) . . ?
C17 C18 C19 116.5(4) . . ?
C17 C18 C23 122.4(4) . . ?
C19 C18 C23 120.9(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 116.6(4) . . ?
C17 C22 C26 123.0(4) . . ?
C21 C22 C26 120.3(4) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 109.6(4) . . ?
C18 C23 C25 113.7(4) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 110.1(4) . . ?
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 . . ?
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 . . ?
C22 C26 H26 107.9 . . ?
C22 C26 C27 112.8(4) . . ?
C22 C26 C28 109.6(4) . . ?
C27 C26 H26 107.9 . . ?
C27 C26 C28 110.7(3) . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 117.6(4) . . ?
C34 C29 N4 118.1(3) . . ?
C34 C29 C30 124.3(4) . . ?
C29 C30 C35 123.3(4) . . ?
C31 C30 C29 116.3(4) . . ?
C31 C30 C35 120.4(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(4) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 116.1(4) . . ?
C29 C34 C38 123.7(3) . . ?
C33 C34 C38 120.3(4) . . ?
C30 C35 H35 107.8 . . ?
C30 C35 C36 113.2(4) . . ?
C30 C35 C37 108.9(4) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 111.1(4) . . ?
C37 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 108.0 . . ?
C34 C38 C39 109.2(3) . . ?
C34 C38 C40 111.6(3) . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C40 C38 C39 112.0(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 117.8(3) . . ?
C42 C41 C46 125.3(3) . . ?
C46 C41 N3 116.9(3) . . ?
C41 C42 C43 115.8(4) . . ?
C41 C42 C47 124.4(3) . . ?
C43 C42 C47 119.8(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C50 124.1(3) . . ?
C45 C46 C41 115.9(4) . . ?
C45 C46 C50 119.9(4) . . ?
C42 C47 H47 107.9 . . ?
C42 C47 C48 111.2(3) . . ?
C42 C47 C49 111.1(3) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C49 110.6(3) . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.6 . . ?
C46 C50 C51 110.8(4) . . ?
C46 C50 C52 111.9(3) . . ?
C51 C50 H50 107.6 . . ?
C51 C50 C52 111.3(4) . . ?
C52 C50 H50 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N6 116.6(4) . . ?
C58 C53 N6 118.8(4) . . ?
C58 C53 C54 124.7(4) . . ?
C53 C54 C59 123.0(4) . . ?
C55 C54 C53 115.7(4) . . ?
C55 C54 C59 121.3(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.7(4) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.2(4) . . ?
C58 C57 H57 118.9 . . ?
C53 C58 C62 121.9(4) . . ?
C57 C58 C53 115.8(4) . . ?
C57 C58 C62 122.1(4) . . ?
C54 C59 H59 108.1 . . ?
C54 C59 C60 109.4(3) . . ?
C54 C59 C61 112.1(3) . . ?
C60 C59 H59 108.1 . . ?
C61 C59 H59 108.1 . . ?
C61 C59 C60 110.9(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 107.8 . . ?
C58 C62 C63 109.7(4) . . ?
C58 C62 C64 113.9(4) . . ?
C63 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C64 C62 C63 109.6(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jr204
_database_code_depnum_ccdc_archive 'CCDC 1960248'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'(1,3-bis(2,6-diisopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)(1-(2,6-diisopropylphenyl)-3-(2-ethyl-6-isopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)cobalt(II) iodide'
_chemical_formula_moiety         'C64 H78 Co I2 N6, C4 H8 O'
_chemical_formula_sum            'C68 H86 Co I2 N6 O'
_chemical_formula_weight         1316.15
_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'
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'
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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   17.2279(5)
_cell_length_b                   17.4336(5)
_cell_length_c                   20.9343(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6287.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.4906
_exptl_absorpt_correction_T_min  0.3940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0784 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.7834. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2708
_exptl_crystal_preparation       
'2 equiv free MIC with CoI2 in THF,Magnetic properties'
_exptl_crystal_recrystallization_method 'Concentrated THF room temp'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.684
_diffrn_reflns_theta_min         1.182
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4809
_reflns_number_total             5958
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.026
_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)+(0.0350P)²+32.3712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9178(7)
 0.0822(7)
2. 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
3. Restrained distances
 O1S-C4S \\sim O1S-C1S
 with sigma of 0.02
 C3S-C4S \\sim C3S-C2S \\sim C1S-C2S
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 O1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C23(H23), C24(H24), C25(H25)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_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
I1 I 0.34695(2) 0.82259(2) 0.09101(2) 0.02667(11) Uani 1 1 d . . . . .
Co1 Co 0.2500 0.7500 0.16521(4) 0.01592(19) Uani 1 2 d S T P . .
N1 N 0.3634(2) 0.6173(2) 0.20374(16) 0.0180(8) Uani 1 1 d . . . . .
N2 N 0.4180(2) 0.5937(2) 0.24543(17) 0.0184(8) Uani 1 1 d . . . . .
N3 N 0.4152(2) 0.6480(2) 0.29004(17) 0.0171(8) Uani 1 1 d . . . . .
C1 C 0.3263(3) 0.6837(3) 0.2194(2) 0.0158(9) Uani 1 1 d . . . . .
C2 C 0.3602(3) 0.7022(3) 0.2775(2) 0.0178(10) Uani 1 1 d . . . . .
C3 C 0.3488(3) 0.7681(3) 0.3208(2) 0.0184(10) Uani 1 1 d . . . . .
C4 C 0.3463(3) 0.8417(3) 0.2955(2) 0.0207(10) Uani 1 1 d . . . . .
H4 H 0.3510 0.8491 0.2507 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3369(3) 0.9046(3) 0.3354(2) 0.0272(12) Uani 1 1 d . . . . .
H5 H 0.3359 0.9549 0.3180 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3289(3) 0.8940(3) 0.4010(2) 0.0273(12) Uani 1 1 d . . . . .
H6 H 0.3220 0.9370 0.4283 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3311(3) 0.8210(3) 0.4265(2) 0.0242(11) Uani 1 1 d . . . . .
H7 H 0.3258 0.8139 0.4713 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3411(3) 0.7577(3) 0.3867(2) 0.0202(10) Uani 1 1 d . . . . .
H8 H 0.3426 0.7075 0.4043 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4688(3) 0.6460(3) 0.3439(2) 0.0192(10) Uani 1 1 d . . . . .
C10 C 0.5263(3) 0.7023(3) 0.3475(2) 0.0213(11) Uani 1 1 d . . . . .
C11 C 0.5720(3) 0.7028(3) 0.4026(2) 0.0272(12) Uani 1 1 d . . . . .
H11 H 0.6125 0.7394 0.4067 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5591(3) 0.6512(3) 0.4512(3) 0.0301(13) Uani 1 1 d . . . . .
H12 H 0.5901 0.6533 0.4887 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5017(3) 0.5965(3) 0.4462(2) 0.0274(12) Uani 1 1 d . . . . .
H13 H 0.4940 0.5615 0.4804 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4547(3) 0.5913(3) 0.3919(2) 0.0206(10) Uani 1 1 d . . . . .
C15 C 0.5418(3) 0.7605(3) 0.2950(2) 0.0252(11) Uani 1 1 d . . . . .
H15 H 0.4979 0.7580 0.2638 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6169(3) 0.7407(4) 0.2593(3) 0.0368(13) Uani 1 1 d . . . . .
H16A H 0.6605 0.7405 0.2894 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.6263 0.7790 0.2259 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.6119 0.6899 0.2397 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.5458(3) 0.8424(3) 0.3216(3) 0.0316(13) Uani 1 1 d . . . . .
H17A H 0.4986 0.8532 0.3462 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.5499 0.8789 0.2862 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.5913 0.8474 0.3494 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.3945(3) 0.5287(3) 0.3863(2) 0.0222(11) Uani 1 1 d . . . . .
H18 H 0.3570 0.5442 0.3522 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4339(3) 0.4542(3) 0.3647(2) 0.0278(12) Uani 1 1 d . . . . .
H19A H 0.4589 0.4623 0.3233 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.3948 0.4135 0.3608 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.4730 0.4391 0.3963 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.3481(3) 0.5158(3) 0.4479(2) 0.0281(11) Uani 1 1 d . . . . .
H20A H 0.3822 0.4941 0.4807 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.3052 0.4803 0.4395 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.3272 0.5649 0.4629 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.3550(3) 0.5695(3) 0.1470(2) 0.0176(10) Uani 1 1 d . . . . .
C22 C 0.4109(3) 0.5777(3) 0.0988(2) 0.0190(10) Uani 1 1 d . . . . .
C23 C 0.4023(3) 0.5309(3) 0.0453(2) 0.0232(11) Uani 1 1 d . . . . .
H23 H 0.4389 0.5347 0.0115 0.028 Uiso 1 1 calc R . . . .
C24 C 0.3424(3) 0.4795(3) 0.0402(2) 0.0248(11) Uani 1 1 d . . . . .
H24 H 0.3377 0.4486 0.0031 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2885(3) 0.4725(3) 0.0893(2) 0.0227(10) Uani 1 1 d . . . . .
H25 H 0.2473 0.4366 0.0854 0.027 Uiso 1 1 calc R . . . .
C26 C 0.2940(3) 0.5175(3) 0.1440(2) 0.0206(10) Uani 1 1 d . . . . .
C27 C 0.4815(3) 0.6299(3) 0.1049(2) 0.0215(10) Uani 1 1 d . . . . .
H27 H 0.4690 0.6700 0.1374 0.026 Uiso 1 1 calc R . . . .
C28 C 0.5508(3) 0.5834(3) 0.1301(2) 0.0293(12) Uani 1 1 d . . . . .
H28A H 0.5378 0.5616 0.1719 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.5960 0.6170 0.1343 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.5627 0.5418 0.1001 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.5037(3) 0.6712(3) 0.0427(2) 0.0290(12) Uani 1 1 d . . . . .
H29A H 0.5222 0.6335 0.0114 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.5449 0.7085 0.0514 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.4581 0.6978 0.0256 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.2391(3) 0.5044(3) 0.2000(2) 0.0221(11) Uani 1 1 d . . . . .
H30 H 0.2355 0.5537 0.2243 0.027 Uiso 1 1 calc R . . . .
C31 C 0.2739(3) 0.4439(3) 0.2448(2) 0.0274(12) Uani 1 1 d . . . . .
H31A H 0.2757 0.3942 0.2229 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.2417 0.4396 0.2832 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.3266 0.4592 0.2569 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.1561(3) 0.4812(3) 0.1803(3) 0.0303(12) Uani 1 1 d . . . . .
H32A H 0.1358 0.5184 0.1495 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.1227 0.4803 0.2182 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.1572 0.4301 0.1608 0.045 Uiso 1 1 calc GR . . . .
O1S O 0.2532(7) 0.3356(5) 0.4456(4) 0.055(3) Uani 0.5 1 d D U . A -1
C1S C 0.2681(17) 0.2862(10) 0.3922(9) 0.053(4) Uani 0.5 1 d D U . A -1
H1SA H 0.3243 0.2862 0.3823 0.063 Uiso 0.5 1 calc R . . A -1
H1SB H 0.2398 0.3051 0.3541 0.063 Uiso 0.5 1 calc R . . A -1
C2S C 0.2420(16) 0.2064(12) 0.4081(7) 0.054(5) Uani 0.5 1 d D U . A -1
H2SA H 0.2746 0.1671 0.3869 0.065 Uiso 0.5 1 calc R . . A -1
H2SB H 0.1869 0.1980 0.3967 0.065 Uiso 0.5 1 calc R . . A -1
C3S C 0.2541(12) 0.2068(10) 0.4803(6) 0.041(4) Uani 0.5 1 d D U . A -1
H3SA H 0.2204 0.1685 0.5016 0.049 Uiso 0.5 1 calc R . . A -1
H3SB H 0.3089 0.1963 0.4915 0.049 Uiso 0.5 1 calc R . . A -1
C4S C 0.2312(13) 0.2872(9) 0.4985(9) 0.041(3) Uani 0.5 1 d D U . A -1
H4SA H 0.1746 0.2903 0.5061 0.049 Uiso 0.5 1 calc R . . A -1
H4SB H 0.2585 0.3032 0.5379 0.049 Uiso 0.5 1 calc R . . A -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
I1 Co1 2.6084(6) . ?
Co1 I1 2.6084(6) 2_565 ?
Co1 C1 2.086(5) . ?
Co1 C1 2.086(5) 2_565 ?
N1 N2 1.347(5) . ?
N1 C1 1.363(6) . ?
N1 C21 1.458(5) . ?
N2 N3 1.331(5) . ?
N3 C2 1.363(6) . ?
N3 C9 1.458(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.477(6) . ?
C3 C4 1.389(7) . ?
C3 C8 1.398(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(7) . ?
C9 C14 1.406(7) . ?
C10 C11 1.397(7) . ?
C10 C15 1.519(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(7) . ?
C14 C18 1.511(7) . ?
C15 H15 1.0000 . ?
C15 C16 1.533(8) . ?
C15 C17 1.534(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.533(7) . ?
C18 C20 1.533(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.402(6) . ?
C21 C26 1.389(7) . ?
C22 C23 1.394(6) . ?
C22 C27 1.524(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(6) . ?
C26 C30 1.522(7) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(7) . ?
C27 C29 1.536(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.535(7) . ?
C30 C32 1.542(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1S C1S 1.435(15) . ?
O1S C4S 1.443(14) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.501(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.525(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.505(12) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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
I1 Co1 I1 106.91(3) 2_565 . ?
C1 Co1 I1 100.93(12) 2_565 2_565 ?
C1 Co1 I1 117.27(12) . 2_565 ?
C1 Co1 I1 117.27(12) 2_565 . ?
C1 Co1 I1 100.93(12) . . ?
C1 Co1 C1 114.1(2) 2_565 . ?
N2 N1 C1 115.5(4) . . ?
N2 N1 C21 115.1(4) . . ?
C1 N1 C21 129.4(4) . . ?
N3 N2 N1 102.2(3) . . ?
N2 N3 C2 112.5(4) . . ?
N2 N3 C9 120.1(4) . . ?
C2 N3 C9 127.3(4) . . ?
N1 C1 Co1 129.5(3) . . ?
N1 C1 C2 102.2(4) . . ?
C2 C1 Co1 127.8(3) . . ?
N3 C2 C1 107.5(4) . . ?
N3 C2 C3 120.8(4) . . ?
C1 C2 C3 131.6(4) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 C8 119.6(4) . . ?
C8 C3 C2 121.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 N3 118.3(4) . . ?
C10 C9 C14 124.1(4) . . ?
C14 C9 N3 117.4(4) . . ?
C9 C10 C11 116.6(4) . . ?
C9 C10 C15 123.7(4) . . ?
C11 C10 C15 119.6(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C18 123.6(4) . . ?
C13 C14 C9 115.9(5) . . ?
C13 C14 C18 120.5(4) . . ?
C10 C15 H15 108.1 . . ?
C10 C15 C16 110.5(4) . . ?
C10 C15 C17 111.6(4) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 110.4(4) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.7 . . ?
C14 C18 C19 109.4(4) . . ?
C14 C18 C20 113.4(4) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C20 C18 C19 110.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 117.4(4) . . ?
C26 C21 N1 119.0(4) . . ?
C26 C21 C22 123.6(4) . . ?
C21 C22 C27 123.3(4) . . ?
C23 C22 C21 116.5(5) . . ?
C23 C22 C27 120.1(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 117.1(5) . . ?
C21 C26 C30 122.2(4) . . ?
C25 C26 C30 120.4(5) . . ?
C22 C27 H27 107.6 . . ?
C22 C27 C28 109.5(4) . . ?
C22 C27 C29 114.0(4) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C26 C30 H30 107.6 . . ?
C26 C30 C31 109.3(4) . . ?
C26 C30 C32 114.3(4) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 110.1(4) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1S O1S C4S 107.1(14) . . ?
O1S C1S H1SA 109.8 . . ?
O1S C1S H1SB 109.8 . . ?
O1S C1S C2S 109.2(16) . . ?
H1SA C1S H1SB 108.3 . . ?
C2S C1S H1SA 109.8 . . ?
C2S C1S H1SB 109.8 . . ?
C1S C2S H2SA 111.8 . . ?
C1S C2S H2SB 111.8 . . ?
C1S C2S C3S 100.1(15) . . ?
H2SA C2S H2SB 109.5 . . ?
C3S C2S H2SA 111.8 . . ?
C3S C2S H2SB 111.8 . . ?
C2S C3S H3SA 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S C2S 102.7(14) . . ?
C4S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
O1S C4S C3S 106.4(14) . . ?
O1S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9178(7)
2 0.0822(7)

_chemical_properties_physical    Moisture-sensitive
