# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Co1
_database_code_depnum_ccdc_archive 'CCDC 1897556'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H51 Cl2 Co N3'
_chemical_formula_sum            'C55 H51 Cl2 Co N3'
_chemical_formula_weight         883.81
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7015(4)
_cell_length_b                   14.7144(4)
_cell_length_c                   16.6079(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.785(2)
_cell_angle_gamma                90
_cell_volume                     4780.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15700
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      31.2990
_cell_measurement_theta_min      1.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37223
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.510
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10471
_reflns_number_total             13964
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         13964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.050
_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)+(0.0495P)²+1.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1199
_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:
 C18(H18), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b), C49(H49a,H49b), C48(H48a,H48b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C4(H4), C12(H12), C2(H2), C43(H43), C54(H54), C28(H28),
 C20(H20), C46(H46), C44(H44), C23(H23), C14(H14), C29(H29), C45(H45), C3(H3),
 C51(H51), C21(H21), C31(H31), C22(H22), C30(H30), C53(H53), C52(H52)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C40(H40a,H40b,H40c), C16(H16a,H16b,H16c),
 C17(H17a,H17b,H17c), C39(H39a,H39b,H39c)
;
_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
Co1 Co 0.74725(2) 0.64287(2) 0.30899(2) 0.02130(7) Uani 1 1 d . . . . .
Cl2 Cl 0.81172(2) 0.77377(3) 0.33768(3) 0.03434(11) Uani 1 1 d . . . . .
Cl1 Cl 0.69862(3) 0.60130(4) 0.41815(3) 0.03825(12) Uani 1 1 d . . . . .
N2 N 0.77284(7) 0.64839(10) 0.19315(8) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.82329(7) 0.53848(10) 0.30159(9) 0.0240(3) Uani 1 1 d . . . . .
N3 N 0.65940(7) 0.69935(10) 0.23534(9) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.73768(8) 0.70425(12) 0.14015(10) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.83128(8) 0.61100(12) 0.17801(10) 0.0235(4) Uani 1 1 d . . . . .
C36 C 0.47063(8) 0.72577(12) 0.32957(11) 0.0245(4) Uani 1 1 d . . . . .
C37 C 0.48964(8) 0.64520(13) 0.29620(11) 0.0272(4) Uani 1 1 d . . . . .
H37 H 0.460247 0.595619 0.294872 0.033 Uiso 1 1 calc R . . . .
C33 C 0.59475(8) 0.71081(12) 0.26605(11) 0.0254(4) Uani 1 1 d . . . . .
C55 C 0.40201(8) 0.79309(13) 0.43482(11) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.88656(8) 0.27411(12) 0.62120(10) 0.0245(4) Uani 1 1 d . . . . .
C38 C 0.55167(8) 0.63598(13) 0.26440(11) 0.0273(4) Uani 1 1 d . . . . .
C24 C 0.91192(9) 0.13362(13) 0.48103(11) 0.0286(4) Uani 1 1 d . . . . .
C27 C 0.95618(9) 0.25332(13) 0.63753(11) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.85687(8) 0.54202(13) 0.23997(11) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.66970(8) 0.72895(12) 0.16530(11) 0.0257(4) Uani 1 1 d . . . . .
C18 C 0.84131(8) 0.25510(12) 0.54176(11) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.794507 0.255854 0.556231 0.030 Uiso 1 1 calc R . . . .
C35 C 0.51653(9) 0.79791(13) 0.33378(13) 0.0339(4) Uani 1 1 d . . . . .
H35 H 0.505181 0.851886 0.358069 0.041 Uiso 1 1 calc R . . . .
C26 C 1.00031(9) 0.20498(14) 0.58269(12) 0.0332(4) Uani 1 1 d . . . . .
H26A H 1.009794 0.144548 0.604505 0.040 Uiso 1 1 calc R . . . .
H26B H 1.043618 0.236900 0.585761 0.040 Uiso 1 1 calc R . . . .
C19 C 0.84989(9) 0.16126(12) 0.50652(10) 0.0266(4) Uani 1 1 d . . . . .
C41 C 0.39892(8) 0.74101(13) 0.35519(11) 0.0251(4) Uani 1 1 d . . . . .
H41 H 0.377120 0.783491 0.314643 0.030 Uiso 1 1 calc R . . . .
C4 C 0.76359(9) 0.72971(14) 0.06924(11) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.739588 0.769148 0.032482 0.037 Uiso 1 1 calc R . . . .
C10 C 0.83430(8) 0.46628(12) 0.36030(11) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.80347(9) 0.31903(13) 0.40290(12) 0.0327(4) Uani 1 1 d . . . . .
H12 H 0.779770 0.264870 0.392279 0.039 Uiso 1 1 calc R . . . .
C13 C 0.84262(8) 0.32996(12) 0.47738(11) 0.0256(4) Uani 1 1 d . . . . .
C42 C 0.35377(8) 0.65641(13) 0.34554(11) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.86000(9) 0.63309(14) 0.10841(11) 0.0319(4) Uani 1 1 d . . . . .
H2 H 0.901077 0.607174 0.097828 0.038 Uiso 1 1 calc R . . . .
C43 C 0.32369(8) 0.63971(14) 0.26624(12) 0.0309(4) Uani 1 1 d . . . . .
H43 H 0.332008 0.680130 0.225488 0.037 Uiso 1 1 calc R . . . .
C34 C 0.57901(9) 0.79169(13) 0.30267(13) 0.0339(4) Uani 1 1 d . . . . .
C11 C 0.79845(10) 0.38590(13) 0.34384(12) 0.0332(4) Uani 1 1 d . . . . .
C25 C 0.97301(9) 0.19506(14) 0.49367(12) 0.0320(4) Uani 1 1 d . . . . .
H25A H 0.960547 0.254544 0.471473 0.038 Uiso 1 1 calc R . . . .
H25B H 1.008807 0.170897 0.464418 0.038 Uiso 1 1 calc R . . . .
C50 C 0.42447(9) 0.75225(14) 0.50936(12) 0.0324(4) Uani 1 1 d . . . . .
C54 C 0.38566(10) 0.88470(14) 0.43320(13) 0.0360(4) Uani 1 1 d . . . . .
H54 H 0.370290 0.912211 0.383994 0.043 Uiso 1 1 calc R . . . .
C47 C 0.34166(9) 0.59469(13) 0.40616(12) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.98967(10) 0.27647(14) 0.71418(12) 0.0367(5) Uani 1 1 d . . . . .
H28 H 1.036060 0.264010 0.725898 0.044 Uiso 1 1 calc R . . . .
C20 C 0.79437(10) 0.10173(14) 0.49693(12) 0.0357(5) Uani 1 1 d . . . . .
H20 H 0.753098 0.119018 0.514319 0.043 Uiso 1 1 calc R . . . .
C46 C 0.29723(9) 0.52149(15) 0.38478(13) 0.0373(5) Uani 1 1 d . . . . .
H46 H 0.287231 0.481534 0.425136 0.045 Uiso 1 1 calc R . . . .
C15 C 0.87517(9) 0.47998(13) 0.43330(11) 0.0324(4) Uani 1 1 d . . . . .
C44 C 0.28227(9) 0.56575(15) 0.24626(13) 0.0366(5) Uani 1 1 d . . . . .
H44 H 0.264056 0.555614 0.192772 0.044 Uiso 1 1 calc R . . . .
C23 C 0.91634(11) 0.04860(14) 0.44643(12) 0.0375(5) Uani 1 1 d . . . . .
H23 H 0.957667 0.030047 0.429965 0.045 Uiso 1 1 calc R . . . .
C14 C 0.87829(9) 0.41057(13) 0.49119(11) 0.0325(4) Uani 1 1 d . . . . .
H14 H 0.905202 0.418868 0.540530 0.039 Uiso 1 1 calc R . . . .
C49 C 0.43840(10) 0.65216(14) 0.51323(12) 0.0372(5) Uani 1 1 d . . . . .
H49A H 0.459699 0.636340 0.567058 0.045 Uiso 1 1 calc R . . . .
H49B H 0.469935 0.636577 0.474746 0.045 Uiso 1 1 calc R . . . .
C29 C 0.95590(11) 0.31681(17) 0.77198(13) 0.0458(5) Uani 1 1 d . . . . .
H29 H 0.979349 0.330583 0.822422 0.055 Uiso 1 1 calc R . . . .
C45 C 0.26816(9) 0.50680(15) 0.30694(14) 0.0393(5) Uani 1 1 d . . . . .
H45 H 0.239141 0.457549 0.294928 0.047 Uiso 1 1 calc R . . . .
C3 C 0.82614(9) 0.69462(15) 0.05500(11) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.845594 0.712521 0.009161 0.042 Uiso 1 1 calc R . . . .
C51 C 0.42974(10) 0.80423(17) 0.57940(13) 0.0422(5) Uani 1 1 d . . . . .
H51 H 0.444209 0.776955 0.628981 0.051 Uiso 1 1 calc R . . . .
C21 C 0.80018(12) 0.01661(15) 0.46153(13) 0.0455(6) Uani 1 1 d . . . . .
H21 H 0.762929 -0.022643 0.455359 0.055 Uiso 1 1 calc R . . . .
C7 C 0.91376(10) 0.48014(16) 0.22352(14) 0.0424(5) Uani 1 1 d . . . . .
H7A H 0.955231 0.514502 0.224050 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.902858 0.452187 0.171368 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.919747 0.433961 0.264584 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.85377(10) 0.31568(15) 0.68119(12) 0.0364(5) Uani 1 1 d . . . . .
H31 H 0.807509 0.329336 0.670234 0.044 Uiso 1 1 calc R . . . .
C22 C 0.86111(12) -0.00916(15) 0.43577(13) 0.0444(5) Uani 1 1 d . . . . .
H22 H 0.864984 -0.065427 0.411229 0.053 Uiso 1 1 calc R . . . .
C9 C 0.61973(10) 0.77931(16) 0.10720(14) 0.0427(5) Uani 1 1 d . . . . .
H9A H 0.611588 0.745855 0.057367 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.637903 0.838096 0.096698 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.577544 0.786381 0.130137 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.57104(10) 0.54703(15) 0.22902(15) 0.0452(6) Uani 1 1 d . . . . .
H40A H 0.537070 0.502134 0.236821 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.614577 0.527676 0.255562 0.068 Uiso 1 1 calc GR . . . .
H40C H 0.573865 0.554423 0.172084 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.88726(12) 0.33726(17) 0.75604(14) 0.0482(6) Uani 1 1 d . . . . .
H30 H 0.864185 0.365055 0.795117 0.058 Uiso 1 1 calc R . . . .
C16 C 0.75394(14) 0.37287(16) 0.26417(14) 0.0595(8) Uani 1 1 d . . . . .
H16A H 0.719139 0.418851 0.258294 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.732932 0.313956 0.263237 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.781473 0.377530 0.220360 0.089 Uiso 1 1 calc GR . . . .
C53 C 0.39182(12) 0.93607(16) 0.50364(15) 0.0477(6) Uani 1 1 d . . . . .
H53 H 0.381059 0.997624 0.501437 0.057 Uiso 1 1 calc R . . . .
C48 C 0.37257(11) 0.59782(16) 0.49392(13) 0.0430(5) Uani 1 1 d . . . . .
H48A H 0.381430 0.535868 0.512176 0.052 Uiso 1 1 calc R . . . .
H48B H 0.338682 0.622821 0.525603 0.052 Uiso 1 1 calc R . . . .
C52 C 0.41396(12) 0.89567(18) 0.57707(15) 0.0515(6) Uani 1 1 d . . . . .
H52 H 0.418208 0.929753 0.624556 0.062 Uiso 1 1 calc R . . . .
C17 C 0.91385(13) 0.56760(16) 0.44901(14) 0.0556(7) Uani 1 1 d . . . . .
H17A H 0.940924 0.578914 0.405649 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.943199 0.563172 0.499287 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.882112 0.616619 0.452129 0.083 Uiso 1 1 calc GR . . . .
C39 C 0.62761(12) 0.87137(16) 0.3098(2) 0.0626(8) Uani 1 1 d . . . . .
H39A H 0.673224 0.850143 0.326161 0.094 Uiso 1 1 calc GR . . . .
H39B H 0.614496 0.913304 0.349438 0.094 Uiso 1 1 calc GR . . . .
H39C H 0.626002 0.901341 0.258239 0.094 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 Cl2 2.3252(5) . ?
Co1 Cl1 2.2337(5) . ?
Co1 N2 2.0473(14) . ?
Co1 N1 2.1594(14) . ?
Co1 N3 2.1638(14) . ?
N2 C5 1.336(2) . ?
N2 C1 1.327(2) . ?
N1 C6 1.283(2) . ?
N1 C10 1.441(2) . ?
N3 C33 1.437(2) . ?
N3 C8 1.281(2) . ?
C5 C8 1.494(2) . ?
C5 C4 1.389(2) . ?
C1 C6 1.490(2) . ?
C1 C2 1.384(2) . ?
C36 C37 1.379(3) . ?
C36 C35 1.391(2) . ?
C36 C41 1.539(2) . ?
C37 C38 1.394(2) . ?
C33 C38 1.389(2) . ?
C33 C34 1.388(3) . ?
C55 C41 1.523(3) . ?
C55 C50 1.400(3) . ?
C55 C54 1.385(3) . ?
C32 C27 1.400(2) . ?
C32 C18 1.528(2) . ?
C32 C31 1.392(3) . ?
C38 C40 1.502(3) . ?
C24 C19 1.400(3) . ?
C24 C25 1.500(3) . ?
C24 C23 1.384(3) . ?
C27 C26 1.509(3) . ?
C27 C28 1.405(3) . ?
C6 C7 1.494(2) . ?
C8 C9 1.492(2) . ?
C18 C19 1.517(3) . ?
C18 C13 1.538(3) . ?
C35 C34 1.393(2) . ?
C26 C25 1.519(3) . ?
C19 C20 1.396(3) . ?
C41 C42 1.527(2) . ?
C4 C3 1.382(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.389(2) . ?
C12 C13 1.387(2) . ?
C12 C11 1.385(3) . ?
C13 C14 1.384(3) . ?
C42 C43 1.401(2) . ?
C42 C47 1.397(3) . ?
C2 C3 1.383(3) . ?
C43 C44 1.377(3) . ?
C34 C39 1.509(3) . ?
C11 C16 1.511(3) . ?
C50 C49 1.498(3) . ?
C50 C51 1.386(3) . ?
C54 C53 1.386(3) . ?
C47 C46 1.407(3) . ?
C47 C48 1.513(3) . ?
C28 C29 1.366(3) . ?
C20 C21 1.394(3) . ?
C46 C45 1.368(3) . ?
C15 C14 1.399(3) . ?
C15 C17 1.505(3) . ?
C44 C45 1.382(3) . ?
C23 C22 1.375(3) . ?
C49 C48 1.525(3) . ?
C29 C30 1.380(3) . ?
C51 C52 1.381(3) . ?
C21 C22 1.374(3) . ?
C31 C30 1.374(3) . ?
C53 C52 1.380(3) . ?

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
Cl1 Co1 Cl2 109.69(2) . . ?
N2 Co1 Cl2 88.31(4) . . ?
N2 Co1 Cl1 161.88(4) . . ?
N2 Co1 N1 74.05(5) . . ?
N2 Co1 N3 73.91(5) . . ?
N1 Co1 Cl2 103.60(4) . . ?
N1 Co1 Cl1 102.61(4) . . ?
N1 Co1 N3 139.02(5) . . ?
N3 Co1 Cl2 100.30(4) . . ?
N3 Co1 Cl1 99.95(4) . . ?
C5 N2 Co1 118.51(11) . . ?
C1 N2 Co1 118.51(11) . . ?
C1 N2 C5 121.61(14) . . ?
C6 N1 Co1 116.29(12) . . ?
C6 N1 C10 121.26(15) . . ?
C10 N1 Co1 122.40(11) . . ?
C33 N3 Co1 121.86(11) . . ?
C8 N3 Co1 116.24(11) . . ?
C8 N3 C33 121.65(14) . . ?
N2 C5 C8 112.17(15) . . ?
N2 C5 C4 120.69(15) . . ?
C4 C5 C8 127.06(16) . . ?
N2 C1 C6 112.45(14) . . ?
N2 C1 C2 120.69(16) . . ?
C2 C1 C6 126.75(16) . . ?
C37 C36 C35 118.06(15) . . ?
C37 C36 C41 122.55(16) . . ?
C35 C36 C41 119.18(16) . . ?
C36 C37 C38 121.85(17) . . ?
C38 C33 N3 117.72(16) . . ?
C34 C33 N3 120.63(16) . . ?
C34 C33 C38 121.40(15) . . ?
C50 C55 C41 121.85(17) . . ?
C54 C55 C41 119.16(17) . . ?
C54 C55 C50 118.90(18) . . ?
C27 C32 C18 125.83(16) . . ?
C31 C32 C27 118.97(16) . . ?
C31 C32 C18 115.20(15) . . ?
C37 C38 C40 120.50(17) . . ?
C33 C38 C37 118.46(17) . . ?
C33 C38 C40 121.05(16) . . ?
C19 C24 C25 119.81(17) . . ?
C23 C24 C19 119.22(18) . . ?
C23 C24 C25 120.95(17) . . ?
C32 C27 C26 127.37(16) . . ?
C32 C27 C28 117.84(17) . . ?
C28 C27 C26 114.75(16) . . ?
N1 C6 C1 114.46(15) . . ?
N1 C6 C7 126.11(17) . . ?
C1 C6 C7 119.26(16) . . ?
N3 C8 C5 114.50(15) . . ?
N3 C8 C9 126.39(16) . . ?
C9 C8 C5 119.00(16) . . ?
C32 C18 C13 114.40(14) . . ?
C19 C18 C32 114.80(14) . . ?
C19 C18 C13 111.84(15) . . ?
C36 C35 C34 121.94(18) . . ?
C27 C26 C25 118.00(15) . . ?
C24 C19 C18 121.48(16) . . ?
C20 C19 C24 118.91(18) . . ?
C20 C19 C18 119.59(17) . . ?
C55 C41 C36 111.69(14) . . ?
C55 C41 C42 117.65(14) . . ?
C42 C41 C36 113.23(15) . . ?
C3 C4 C5 117.95(17) . . ?
C11 C10 N1 117.54(15) . . ?
C11 C10 C15 121.65(17) . . ?
C15 C10 N1 120.61(16) . . ?
C11 C12 C13 122.33(18) . . ?
C12 C13 C18 118.92(16) . . ?
C14 C13 C18 123.28(15) . . ?
C14 C13 C12 117.71(17) . . ?
C43 C42 C41 114.73(16) . . ?
C47 C42 C41 126.94(16) . . ?
C47 C42 C43 118.30(17) . . ?
C3 C2 C1 118.40(16) . . ?
C44 C43 C42 122.56(19) . . ?
C33 C34 C35 118.14(17) . . ?
C33 C34 C39 121.86(16) . . ?
C35 C34 C39 120.00(18) . . ?
C10 C11 C16 120.65(17) . . ?
C12 C11 C10 118.28(16) . . ?
C12 C11 C16 121.05(18) . . ?
C24 C25 C26 112.34(15) . . ?
C55 C50 C49 119.80(17) . . ?
C51 C50 C55 119.3(2) . . ?
C51 C50 C49 120.76(19) . . ?
C55 C54 C53 121.1(2) . . ?
C42 C47 C46 118.03(18) . . ?
C42 C47 C48 126.23(17) . . ?
C46 C47 C48 115.73(18) . . ?
C29 C28 C27 121.77(18) . . ?
C21 C20 C19 120.7(2) . . ?
C45 C46 C47 122.6(2) . . ?
C10 C15 C14 117.90(17) . . ?
C10 C15 C17 120.36(17) . . ?
C14 C15 C17 121.74(16) . . ?
C43 C44 C45 118.99(19) . . ?
C22 C23 C24 121.6(2) . . ?
C13 C14 C15 122.11(16) . . ?
C50 C49 C48 111.07(17) . . ?
C28 C29 C30 120.48(19) . . ?
C46 C45 C44 119.47(19) . . ?
C4 C3 C2 120.48(17) . . ?
C52 C51 C50 121.3(2) . . ?
C22 C21 C20 119.8(2) . . ?
C30 C31 C32 122.37(18) . . ?
C21 C22 C23 119.8(2) . . ?
C31 C30 C29 118.6(2) . . ?
C52 C53 C54 119.9(2) . . ?
C47 C48 C49 117.01(17) . . ?
C53 C52 C51 119.4(2) . . ?

_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 -0.081 -0.088 0.169 83.5 15.9 ?
2 0.081 0.088 0.831 83.5 16.1 ?
3 0.081 0.412 0.331 83.5 16.1 ?
4 -0.081 0.588 0.669 83.5 15.9 ?
5 0.394 0.637 0.683 14.8 0.0 ?
6 0.394 0.863 0.183 14.8 0.0 ?
7 0.459 0.036 0.874 15.2 0.0 ?
8 0.459 0.464 0.374 15.2 0.0 ?
9 0.453 0.122 0.496 8.6 0.0 ?
10 0.453 0.378 -0.004 8.6 0.0 ?
11 0.541 -0.036 0.126 15.2 0.0 ?
12 0.541 0.536 0.626 15.2 0.0 ?
13 0.547 0.622 0.004 8.6 0.0 ?
14 0.547 0.878 0.504 8.6 0.0 ?
15 0.606 0.137 0.817 14.8 0.0 ?
16 0.606 0.363 0.317 14.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co3
_database_code_depnum_ccdc_archive 'CCDC 1897558'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H67 Cl2 Co N3'
_chemical_formula_sum            'C63 H67 Cl2 Co N3'
_chemical_formula_weight         996.02
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.408(3)
_cell_length_b                   20.900(4)
_cell_length_c                   18.114(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6212(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21567
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4841
_cell_measurement_theta_min      1.5785
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   None
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                13321
_reflns_number_total             14194
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 5169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         14194
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+2.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1222
_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:
 C22(H22), C16(H16), C43(H43), C49(H49), C46(H46), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C29(H29a,H29b), C56(H56a,H56b), C57(H57a,H57b)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C41(H41), C2(H2), C12(H12), C4(H4), C39(H39), C3(H3), C24(H24),
 C62(H62), C32(H32), C25(H25), C27(H27), C26(H26), C35(H35), C51(H51), C34(H34),
  C33(H33), C60(H60), C59(H59), C61(H61), C53(H53), C54(H54), C52(H52)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C47(H47a,H47b,H47c), C44(H44a,H44b,H44c),
 C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C48(H48a,H48b,
 H48c), C45(H45a,H45b,H45c), C20(H20a,H20b,H20c)
;
_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
Co1 Co 0.79092(3) 0.72159(2) 0.55699(3) 0.02468(12) Uani 1 1 d . . . . .
Cl1 Cl 0.69833(6) 0.73934(5) 0.46882(6) 0.0364(2) Uani 1 1 d . . . . .
Cl2 Cl 0.74453(7) 0.72382(4) 0.67455(6) 0.0371(2) Uani 1 1 d . . . . .
N2 N 0.91247(16) 0.70331(13) 0.56520(17) 0.0248(6) Uani 1 1 d . . . . .
N1 N 0.80181(17) 0.61507(13) 0.54243(15) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.85130(16) 0.81842(12) 0.55446(18) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.7048(2) 0.98038(18) 0.5123(2) 0.0305(8) Uani 1 1 d . . . . .
C14 C 0.6336(2) 0.49781(16) 0.5741(2) 0.0286(7) Uani 1 1 d . . . . .
H14 H 0.607436 0.477787 0.613314 0.034 Uiso 1 1 calc R . . . .
C42 C 0.7966(2) 0.89735(17) 0.4687(2) 0.0297(8) Uani 1 1 d . . . . .
C41 C 0.7442(2) 0.94939(17) 0.4552(2) 0.0321(8) Uani 1 1 d . . . . .
H41 H 0.735949 0.963142 0.406926 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6075(2) 0.48521(16) 0.5029(2) 0.0276(7) Uani 1 1 d . . . . .
C2 C 1.0205(2) 0.62886(18) 0.5769(2) 0.0341(8) Uani 1 1 d . . . . .
H2 H 1.038895 0.586762 0.576649 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6449(2) 0.51745(16) 0.4454(2) 0.0283(7) Uani 1 1 d . . . . .
H12 H 0.626875 0.510185 0.397438 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5388(2) 0.43707(16) 0.4874(2) 0.0280(7) Uani 1 1 d . . . . .
H22 H 0.491281 0.462757 0.473295 0.034 Uiso 1 1 calc R . . . .
C4 C 1.0466(2) 0.74113(18) 0.5877(2) 0.0336(8) Uani 1 1 d . . . . .
H4 H 1.082320 0.774998 0.595517 0.040 Uiso 1 1 calc R . . . .
C8 C 0.9278(2) 0.81703(16) 0.5669(2) 0.0293(7) Uani 1 1 d . . . . .
C7 C 0.8997(2) 0.52457(17) 0.5492(3) 0.0404(9) Uani 1 1 d . . . . .
H7A H 0.853006 0.498255 0.539366 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.923277 0.512510 0.595650 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.939216 0.518873 0.510632 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.9643(2) 0.75233(16) 0.5752(2) 0.0280(7) Uani 1 1 d . . . . .
C39 C 0.7207(2) 0.96145(17) 0.5842(2) 0.0297(8) Uani 1 1 d . . . . .
H39 H 0.697118 0.984205 0.622853 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7251(2) 0.54753(18) 0.6690(2) 0.0316(8) Uani 1 1 d . . . . .
H16 H 0.769868 0.578578 0.670000 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5138(2) 0.40082(15) 0.5561(2) 0.0307(7) Uani 1 1 d . . . . .
C3 C 1.0742(2) 0.67905(19) 0.5884(3) 0.0385(9) Uani 1 1 d . . . . .
H3 H 1.129125 0.670705 0.596601 0.046 Uiso 1 1 calc R . . . .
C11 C 0.7091(2) 0.56075(17) 0.4570(2) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.8741(2) 0.59368(15) 0.5521(2) 0.0270(7) Uani 1 1 d . . . . .
C43 C 0.8435(3) 0.86833(19) 0.4041(2) 0.0366(9) Uani 1 1 d . . . . .
H43 H 0.871004 0.829720 0.422049 0.044 Uiso 1 1 calc R . . . .
C37 C 0.8072(2) 0.87713(15) 0.5414(2) 0.0268(7) Uani 1 1 d . . . . .
C38 C 0.7711(2) 0.90922(16) 0.6008(2) 0.0285(7) Uani 1 1 d . . . . .
C1 C 0.9390(2) 0.64281(15) 0.5658(2) 0.0252(7) Uani 1 1 d . . . . .
C31 C 0.5574(3) 0.34897(19) 0.5860(2) 0.0376(9) Uani 1 1 d . . . . .
C63 C 0.6293(3) 1.0554(2) 0.4203(2) 0.0389(9) Uani 1 1 d . . . . .
C49 C 0.6427(2) 1.03497(18) 0.5006(2) 0.0329(8) Uani 1 1 d . . . . .
H49 H 0.590348 1.016510 0.515699 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4995(3) 0.38942(18) 0.3649(2) 0.0361(8) Uani 1 1 d . . . . .
H24 H 0.454893 0.416863 0.364857 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6984(2) 0.53987(17) 0.5891(2) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.7358(2) 0.57063(16) 0.5297(2) 0.0250(7) Uani 1 1 d . . . . .
C23 C 0.5545(2) 0.39205(17) 0.4226(2) 0.0296(7) Uani 1 1 d . . . . .
C46 C 0.7892(2) 0.89398(18) 0.6812(2) 0.0326(8) Uani 1 1 d . . . . .
H46 H 0.819435 0.853567 0.682976 0.039 Uiso 1 1 calc R . . . .
C19 C 0.7510(3) 0.59148(19) 0.3914(2) 0.0330(8) Uani 1 1 d . . . . .
H19 H 0.781986 0.628316 0.409640 0.040 Uiso 1 1 calc R . . . .
C9 C 0.9834(3) 0.87431(18) 0.5707(3) 0.0442(11) Uani 1 1 d . . . . .
H9A H 1.027190 0.869123 0.536035 0.066 Uiso 1 1 calc GR . . . .
H9B H 1.005354 0.877986 0.619669 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.953231 0.912282 0.558882 0.066 Uiso 1 1 calc GR . . . .
C62 C 0.5670(3) 1.0221(3) 0.3825(3) 0.0550(12) Uani 1 1 d . . . . .
H62 H 0.540234 0.988842 0.406516 0.066 Uiso 1 1 calc R . . . .
C28 C 0.6219(2) 0.35044(17) 0.4224(2) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.8435(3) 0.9467(2) 0.7142(3) 0.0480(11) Uani 1 1 d . . . . .
H47A H 0.894745 0.947559 0.688638 0.072 Uiso 1 1 calc GR . . . .
H47B H 0.852734 0.938031 0.765588 0.072 Uiso 1 1 calc GR . . . .
H47C H 0.816957 0.987365 0.709023 0.072 Uiso 1 1 calc GR . . . .
C50 C 0.6570(3) 1.08896(17) 0.5549(3) 0.0395(8) Uani 1 1 d . . . . .
C44 C 0.7896(3) 0.8489(2) 0.3394(3) 0.0471(11) Uani 1 1 d . . . . .
H44A H 0.751872 0.816551 0.355246 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.822841 0.832375 0.300254 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.759929 0.885553 0.322108 0.071 Uiso 1 1 calc GR . . . .
C55 C 0.7253(3) 1.1283(2) 0.5493(3) 0.0524(12) Uani 1 1 d . . . . .
C30 C 0.6348(3) 0.3192(2) 0.5553(3) 0.0478(10) Uani 1 1 d . . . . .
H30A H 0.622314 0.274968 0.543472 0.057 Uiso 1 1 calc R . . . .
H30B H 0.674328 0.318342 0.595129 0.057 Uiso 1 1 calc R . . . .
C32 C 0.5277(3) 0.3208(2) 0.6513(3) 0.0488(11) Uani 1 1 d . . . . .
H32 H 0.555629 0.286263 0.671522 0.059 Uiso 1 1 calc R . . . .
C25 C 0.5095(3) 0.3464(2) 0.3065(3) 0.0463(10) Uani 1 1 d . . . . .
H25 H 0.471438 0.344628 0.268542 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6577(3) 0.5731(2) 0.7177(3) 0.0475(11) Uani 1 1 d . . . . .
H18A H 0.642564 0.615161 0.701389 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.676439 0.575150 0.767853 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.611304 0.545238 0.714770 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.6895(3) 0.6162(2) 0.3340(2) 0.0454(10) Uani 1 1 d . . . . .
H21A H 0.664907 0.580569 0.309080 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.717157 0.642727 0.298770 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.648014 0.640728 0.358455 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.6320(3) 0.30883(19) 0.3635(3) 0.0416(10) Uani 1 1 d . . . . .
H27 H 0.677055 0.281873 0.362598 0.050 Uiso 1 1 calc R . . . .
C26 C 0.5766(3) 0.3064(2) 0.3058(3) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.584453 0.278098 0.266899 0.056 Uiso 1 1 calc R . . . .
C35 C 0.4433(3) 0.42159(19) 0.5919(2) 0.0376(9) Uani 1 1 d . . . . .
H35 H 0.414095 0.455403 0.571648 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7574(3) 0.4847(2) 0.7004(3) 0.0507(12) Uani 1 1 d . . . . .
H17A H 0.713643 0.454376 0.703859 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.779854 0.492106 0.748556 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.799028 0.468122 0.668413 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.6774(3) 0.3479(2) 0.4880(3) 0.0410(10) Uani 1 1 d . . . . .
H29A H 0.695823 0.390783 0.499764 0.049 Uiso 1 1 calc R . . . .
H29B H 0.724942 0.322310 0.475990 0.049 Uiso 1 1 calc R . . . .
C51 C 0.6050(4) 1.0967(2) 0.6146(3) 0.0548(13) Uani 1 1 d . . . . .
H51 H 0.559078 1.070840 0.618576 0.066 Uiso 1 1 calc R . . . .
C48 C 0.7134(3) 0.8870(2) 0.7294(2) 0.0424(10) Uani 1 1 d . . . . .
H48A H 0.683350 0.926440 0.729173 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.729393 0.876941 0.779061 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.679685 0.853280 0.710377 0.064 Uiso 1 1 calc GR . . . .
C34 C 0.4153(3) 0.3939(2) 0.6564(3) 0.0476(11) Uani 1 1 d . . . . .
H34 H 0.368380 0.409091 0.679265 0.057 Uiso 1 1 calc R . . . .
C33 C 0.4584(3) 0.3430(2) 0.6863(3) 0.0540(12) Uani 1 1 d . . . . .
H33 H 0.440767 0.323941 0.729805 0.065 Uiso 1 1 calc R . . . .
C60 C 0.5830(4) 1.0877(4) 0.2769(3) 0.0765(19) Uani 1 1 d . . . . .
H60 H 0.566606 1.100099 0.229918 0.092 Uiso 1 1 calc R . . . .
C45 C 0.9093(3) 0.9149(3) 0.3776(3) 0.0611(14) Uani 1 1 d . . . . .
H45A H 0.884109 0.953750 0.360937 0.092 Uiso 1 1 calc GR . . . .
H45B H 0.939258 0.895889 0.337755 0.092 Uiso 1 1 calc GR . . . .
H45C H 0.945749 0.924276 0.417649 0.092 Uiso 1 1 calc GR . . . .
C59 C 0.6452(4) 1.1196(3) 0.3113(3) 0.0679(17) Uani 1 1 d . . . . .
H59 H 0.671821 1.152447 0.286470 0.081 Uiso 1 1 calc R . . . .
C58 C 0.6695(3) 1.1040(2) 0.3828(3) 0.0483(11) Uani 1 1 d . . . . .
C61 C 0.5446(4) 1.0373(4) 0.3113(3) 0.0760(18) Uani 1 1 d . . . . .
H61 H 0.504443 1.014024 0.287067 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8114(3) 0.5452(2) 0.3554(3) 0.0523(12) Uani 1 1 d . . . . .
H20A H 0.852328 0.533262 0.390638 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.836772 0.565652 0.313859 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.782933 0.507648 0.339010 0.078 Uiso 1 1 calc GR . . . .
C56 C 0.7803(3) 1.1217(2) 0.4819(4) 0.0582(14) Uani 1 1 d . . . . .
H56A H 0.829376 1.146738 0.489413 0.070 Uiso 1 1 calc R . . . .
H56B H 0.796108 1.077299 0.476088 0.070 Uiso 1 1 calc R . . . .
C57 C 0.7382(4) 1.1441(3) 0.4130(3) 0.0632(15) Uani 1 1 d . . . . .
H57A H 0.779119 1.148077 0.374606 0.076 Uiso 1 1 calc R . . . .
H57B H 0.717017 1.186630 0.422359 0.076 Uiso 1 1 calc R . . . .
C53 C 0.6862(5) 1.1792(3) 0.6639(4) 0.077(2) Uani 1 1 d . . . . .
H53 H 0.696502 1.208988 0.700949 0.093 Uiso 1 1 calc R . . . .
C54 C 0.7391(5) 1.1738(3) 0.6049(4) 0.0731(19) Uani 1 1 d . . . . .
H54 H 0.784299 1.200485 0.602017 0.088 Uiso 1 1 calc R . . . .
C52 C 0.6203(5) 1.1420(3) 0.6680(3) 0.0725(18) Uani 1 1 d . . . . .
H52 H 0.584384 1.146743 0.707312 0.087 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
Co1 Cl1 2.2353(11) . ?
Co1 Cl2 2.2617(12) . ?
Co1 N2 2.036(3) . ?
Co1 N1 2.249(3) . ?
Co1 N3 2.254(3) . ?
N2 C5 1.344(4) . ?
N2 C1 1.337(4) . ?
N1 C6 1.280(4) . ?
N1 C10 1.445(4) . ?
N3 C8 1.275(4) . ?
N3 C37 1.444(4) . ?
C40 C41 1.382(5) . ?
C40 C39 1.386(5) . ?
C40 C49 1.545(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C14 C15 1.406(5) . ?
C42 C41 1.408(5) . ?
C42 C43 1.528(6) . ?
C42 C37 1.394(5) . ?
C41 H41 0.9300 . ?
C13 C12 1.384(5) . ?
C13 C22 1.538(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C2 C1 1.384(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.404(5) . ?
C22 H22 0.9800 . ?
C22 C36 1.514(5) . ?
C22 C23 1.526(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C4 C3 1.374(5) . ?
C8 C5 1.487(5) . ?
C8 C9 1.508(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C6 1.505(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.402(5) . ?
C16 H16 0.9800 . ?
C16 C15 1.520(5) . ?
C16 C18 1.513(6) . ?
C16 C17 1.525(6) . ?
C36 C31 1.406(5) . ?
C36 C35 1.395(6) . ?
C3 H3 0.9300 . ?
C11 C10 1.404(5) . ?
C11 C19 1.515(5) . ?
C6 C1 1.500(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.523(6) . ?
C43 C45 1.530(6) . ?
C37 C38 1.399(5) . ?
C38 C46 1.520(5) . ?
C31 C30 1.520(6) . ?
C31 C32 1.409(6) . ?
C63 C49 1.533(6) . ?
C63 C62 1.413(7) . ?
C63 C58 1.388(6) . ?
C49 H49 0.9800 . ?
C49 C50 1.515(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(6) . ?
C24 C25 1.398(6) . ?
C15 C10 1.395(5) . ?
C23 C28 1.407(5) . ?
C46 H46 0.9800 . ?
C46 C47 1.538(6) . ?
C46 C48 1.528(6) . ?
C19 H19 0.9800 . ?
C19 C21 1.538(6) . ?
C19 C20 1.531(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C61 1.378(8) . ?
C28 C27 1.386(6) . ?
C28 C29 1.499(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C50 C55 1.392(7) . ?
C50 C51 1.387(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C55 C56 1.524(8) . ?
C55 C54 1.404(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.528(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.385(7) . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.382(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C52 1.378(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.388(7) . ?
C33 H33 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.370(10) . ?
C60 C61 1.376(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C59 H59 0.9300 . ?
C59 C58 1.393(7) . ?
C58 C57 1.508(8) . ?
C61 H61 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.500(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.382(11) . ?
C53 C52 1.333(10) . ?
C54 H54 0.9300 . ?
C52 H52 0.9300 . ?

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
Cl1 Co1 Cl2 116.14(5) . . ?
Cl1 Co1 N1 97.73(8) . . ?
Cl1 Co1 N3 97.77(8) . . ?
N2 Co1 Cl1 138.51(9) . . ?
N2 Co1 Cl2 105.35(9) . . ?
N2 Co1 N1 75.23(10) . . ?
N2 Co1 N3 74.89(10) . . ?
N1 Co1 Cl2 99.06(8) . . ?
N1 Co1 N3 148.39(10) . . ?
N3 Co1 Cl2 98.55(9) . . ?
C5 N2 Co1 119.1(2) . . ?
C1 N2 Co1 119.8(2) . . ?
C1 N2 C5 120.9(3) . . ?
C6 N1 Co1 113.8(2) . . ?
C6 N1 C10 119.5(3) . . ?
C10 N1 Co1 126.5(2) . . ?
C8 N3 Co1 114.1(2) . . ?
C8 N3 C37 122.8(3) . . ?
C37 N3 Co1 123.1(2) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 C49 123.5(3) . . ?
C39 C40 C49 117.6(3) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C41 C42 C43 118.7(3) . . ?
C37 C42 C41 118.4(3) . . ?
C37 C42 C43 122.7(3) . . ?
C40 C41 C42 121.1(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C22 121.5(3) . . ?
C12 C13 C22 120.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.5(3) . . ?
C13 C12 H12 118.9 . . ?
C13 C12 C11 122.2(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C22 H22 105.8 . . ?
C36 C22 C13 112.0(3) . . ?
C36 C22 H22 105.8 . . ?
C36 C22 C23 111.7(3) . . ?
C23 C22 C13 114.9(3) . . ?
C23 C22 H22 105.8 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
N3 C8 C5 115.8(3) . . ?
N3 C8 C9 125.9(3) . . ?
C5 C8 C9 118.2(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
N2 C5 C4 120.6(3) . . ?
N2 C5 C8 115.1(3) . . ?
C4 C5 C8 124.2(3) . . ?
C40 C39 H39 118.8 . . ?
C40 C39 C38 122.3(3) . . ?
C38 C39 H39 118.8 . . ?
C15 C16 H16 107.6 . . ?
C15 C16 C17 111.3(3) . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C15 112.4(3) . . ?
C18 C16 C17 109.9(4) . . ?
C17 C16 H16 107.6 . . ?
C31 C36 C22 124.3(3) . . ?
C35 C36 C22 116.8(3) . . ?
C35 C36 C31 118.8(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C12 C11 C19 119.8(3) . . ?
C10 C11 C12 118.0(3) . . ?
C10 C11 C19 122.1(3) . . ?
N1 C6 C7 126.1(3) . . ?
N1 C6 C1 116.2(3) . . ?
C1 C6 C7 117.7(3) . . ?
C42 C43 H43 107.7 . . ?
C42 C43 C45 110.1(3) . . ?
C44 C43 C42 113.7(4) . . ?
C44 C43 H43 107.7 . . ?
C44 C43 C45 109.8(4) . . ?
C45 C43 H43 107.7 . . ?
C42 C37 N3 118.3(3) . . ?
C42 C37 C38 121.8(3) . . ?
C38 C37 N3 119.6(3) . . ?
C39 C38 C46 118.9(3) . . ?
C37 C38 C39 117.3(3) . . ?
C37 C38 C46 123.5(3) . . ?
N2 C1 C2 121.0(3) . . ?
N2 C1 C6 114.5(3) . . ?
C2 C1 C6 124.5(3) . . ?
C36 C31 C30 126.9(4) . . ?
C36 C31 C32 118.0(4) . . ?
C32 C31 C30 115.1(4) . . ?
C62 C63 C49 115.2(4) . . ?
C58 C63 C49 126.9(4) . . ?
C58 C63 C62 117.8(4) . . ?
C40 C49 H49 104.4 . . ?
C63 C49 C40 115.5(3) . . ?
C63 C49 H49 104.4 . . ?
C50 C49 C40 111.0(3) . . ?
C50 C49 C63 115.5(3) . . ?
C50 C49 H49 104.4 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C14 C15 C16 117.9(3) . . ?
C10 C15 C14 118.1(3) . . ?
C10 C15 C16 124.0(3) . . ?
C11 C10 N1 118.6(3) . . ?
C15 C10 N1 120.2(3) . . ?
C15 C10 C11 121.2(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 C28 119.1(4) . . ?
C28 C23 C22 121.1(3) . . ?
C38 C46 H46 108.1 . . ?
C38 C46 C47 109.6(3) . . ?
C38 C46 C48 114.1(3) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 108.5(4) . . ?
C11 C19 H19 107.7 . . ?
C11 C19 C21 112.0(3) . . ?
C11 C19 C20 111.1(3) . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C63 C62 H62 118.9 . . ?
C61 C62 C63 122.1(6) . . ?
C61 C62 H62 118.9 . . ?
C23 C28 C29 119.9(4) . . ?
C27 C28 C23 118.9(4) . . ?
C27 C28 C29 121.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C55 C50 C49 121.2(4) . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 C55 118.9(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C55 C56 118.8(4) . . ?
C50 C55 C54 118.5(6) . . ?
C54 C55 C56 122.7(5) . . ?
C31 C30 H30A 107.1 . . ?
C31 C30 H30B 107.1 . . ?
C31 C30 C29 120.8(4) . . ?
H30A C30 H30B 106.8 . . ?
C29 C30 H30A 107.1 . . ?
C29 C30 H30B 107.1 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.6(4) . . ?
C34 C35 H35 118.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C29 C30 111.6(4) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C34 H34 120.6 . . ?
C35 C34 C33 118.7(4) . . ?
C33 C34 H34 120.6 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.5(6) . . ?
C61 C60 H60 119.7 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C60 C59 H59 119.3 . . ?
C60 C59 C58 121.4(6) . . ?
C58 C59 H59 119.3 . . ?
C63 C58 C59 119.4(5) . . ?
C63 C58 C57 125.7(4) . . ?
C59 C58 C57 114.9(5) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 H61 120.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 C55 111.5(4) . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C58 C57 H57A 107.8 . . ?
C58 C57 H57B 107.8 . . ?
C56 C57 C58 118.2(4) . . ?
C56 C57 H57A 107.8 . . ?
C56 C57 H57B 107.8 . . ?
H57A C57 H57B 107.1 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(6) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(7) . . ?
C53 C54 H54 119.7 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co4
_database_code_depnum_ccdc_archive 'CCDC 1897559'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H55 Cl2 Co N3'
_chemical_formula_sum            'C57 H55 Cl2 Co N3'
_chemical_formula_weight         911.87
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6315(14)
_cell_length_b                   16.2050(8)
_cell_length_c                   16.8625(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.227(6)
_cell_angle_gamma                90
_cell_volume                     5754.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.4760
_cell_measurement_theta_min      1.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4436
_reflns_number_total             10351
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.086
_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     595
_refine_ls_number_reflns         10351
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1132
_refine_ls_restrained_S_all      1.037
_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)+(0.1863P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3165
_refine_ls_wR_factor_ref         0.3776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C48 = C48-C47 = C47-C46 = C46-C45 = C45-C44
 1.39 with sigma of 0.01
 C41-C40 = C18-C17 = C18A-C16
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H40c)=Sof(H40d)=Sof(H40e)=Sof(H17c)=Sof(H17d)=Sof(H17e)=Sof(H42d)=
 Sof(H42e)=Sof(H16d)=Sof(H16e)=Sof(C18A)=Sof(H18d)=Sof(H18e)=Sof(H18f)=
 Sof(C41A)=Sof(H41d)=Sof(H41e)=Sof(H41f)=1-FVAR(1)
 Sof(H40a)=Sof(H40b)=Sof(H17a)=Sof(H17b)=Sof(H42a)=Sof(H42b)=Sof(H42c)=
 Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H41c)=Sof(C18)=
 Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C17(H17a,H17b), C42(H42d,H42e), C51(H51a,H51b), C16(H16d,
 H16e), C50(H50a,H50b), C26(H26a,H26b), C27(H27a,H27b)
6.c Me refined with riding coordinates:
 C40(H40c,H40d,H40e), C18A(H18d,H18e,H18f)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C36(H36), C2(H2), C14(H14), C38(H38), C45(H45), C12(H12),
 C32(H32), C54(H54), C48(H48), C21(H21), C31(H31), C56(H56), C24(H24), C29(H29),
  C30(H30), C22(H22), C23(H23), C46(H46), C53(H53), C47(H47), C55(H55)
6.e Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C17(H17c,H17d,H17e), C42(H42a,H42b,H42c), C7(H7a,H7b,H7c),
 C16(H16a,H16b,H16c), C41(H41a,H41b,H41c), C18(H18a,H18b,H18c), C41A(H41d,H41e,
 H41f)
;
_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
Co1 Co 0.26795(5) 0.70359(7) 0.70588(6) 0.0674(4) Uani 1 1 d . . . . .
Cl2 Cl 0.30366(11) 0.60650(15) 0.63241(13) 0.0857(7) Uani 1 1 d . . . . .
Cl1 Cl 0.23475(11) 0.82666(15) 0.64281(15) 0.0884(7) Uani 1 1 d . . . . .
N3 N 0.1715(3) 0.6539(4) 0.6990(4) 0.0675(17) Uani 1 1 d . . . . .
N2 N 0.2468(3) 0.7351(4) 0.8137(3) 0.0628(16) Uani 1 1 d . . . . .
N1 N 0.3593(3) 0.7356(4) 0.7843(4) 0.0754(19) Uani 1 1 d . . . . .
C34 C 0.1405(4) 0.6069(5) 0.6330(5) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.1697(4) 0.7574(5) 0.8907(5) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.128546 0.750649 0.897647 0.083 Uiso 1 1 calc R . . . .
C8 C 0.1445(4) 0.6815(4) 0.7545(4) 0.0563(18) Uani 1 1 d . . . . .
C5 C 0.1879(4) 0.7291(5) 0.8220(4) 0.0609(19) Uani 1 1 d . . . . .
C35 C 0.1011(3) 0.6423(5) 0.5627(5) 0.0613(19) Uani 1 1 d . . . . .
C3 C 0.2179(5) 0.7976(5) 0.9503(5) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.207049 0.821394 0.995470 0.096 Uiso 1 1 calc R . . . .
C36 C 0.0801(4) 0.5932(5) 0.4942(5) 0.067(2) Uani 1 1 d . . . . .
H36 H 0.054420 0.616784 0.447890 0.080 Uiso 1 1 calc R . . . .
C37 C 0.0960(4) 0.5097(5) 0.4922(5) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.2793(4) 0.8021(5) 0.9431(5) 0.076(2) Uani 1 1 d . . . . .
H2 H 0.311101 0.825355 0.983543 0.091 Uiso 1 1 calc R . . . .
C13 C 0.5298(4) 0.7006(5) 0.7085(5) 0.066(2) Uani 1 1 d . . . . .
C43 C 0.0756(4) 0.4575(5) 0.4153(5) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.033590 0.436320 0.417621 0.088 Uiso 1 1 calc R . . . .
C44 C 0.0635(5) 0.5099(5) 0.3378(6) 0.081(2) Uani 1 1 d D . . . .
C1 C 0.2915(4) 0.7702(5) 0.8727(5) 0.071(2) Uani 1 1 d . . . . .
C39 C 0.1555(4) 0.5202(5) 0.6326(5) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.4191(4) 0.7266(6) 0.7598(5) 0.076(2) Uani 1 1 d . . . . .
C14 C 0.5084(4) 0.6420(5) 0.7562(5) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.532024 0.594076 0.770181 0.091 Uiso 1 1 calc R . . . .
C15 C 0.4533(4) 0.6523(5) 0.7837(5) 0.075(2) Uani 1 1 d . . . . .
C20 C 0.6025(4) 0.7440(6) 0.6153(5) 0.077(2) Uani 1 1 d . . . . .
C38 C 0.1327(4) 0.4750(6) 0.5627(6) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.142205 0.419073 0.562849 0.095 Uiso 1 1 calc R . . . .
C40 C 0.0820(4) 0.7322(5) 0.5618(5) 0.072(2) Uani 1 1 d D U . . .
H40C H 0.100547 0.756711 0.613606 0.107 Uiso 0.582(14) 1 calc R . P A 2
H40D H 0.096878 0.760580 0.519749 0.107 Uiso 0.582(14) 1 calc R . P A 2
H40E H 0.036628 0.736264 0.551422 0.107 Uiso 0.582(14) 1 calc R . P A 2
H40A H 0.120451 0.765176 0.571314 0.086 Uiso 0.418(14) 1 calc R . P A 1
H40B H 0.062461 0.741463 0.607339 0.086 Uiso 0.418(14) 1 calc R . P A 1
C9 C 0.0770(4) 0.6664(5) 0.7588(5) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.055602 0.635931 0.711599 0.110 Uiso 1 1 calc GR . . . .
H9B H 0.055877 0.718215 0.760567 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.076183 0.635208 0.806982 0.110 Uiso 1 1 calc GR . . . .
C33 C 0.6475(5) 0.6565(6) 0.7432(6) 0.085(3) Uani 1 1 d . . . . .
C45 C 0.0007(5) 0.5329(6) 0.3045(6) 0.105(4) Uani 1 1 d D . . . .
H45 H -0.028946 0.511955 0.331363 0.125 Uiso 1 1 calc R . . . .
C19 C 0.5888(4) 0.6798(6) 0.6750(5) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.577596 0.629403 0.642800 0.096 Uiso 1 1 calc R . . . .
C6 C 0.3565(4) 0.7665(6) 0.8543(6) 0.081(3) Uani 1 1 d . . . . .
C25 C 0.6338(5) 0.8166(6) 0.6321(7) 0.094(3) Uani 1 1 d . . . . .
C57 C 0.1155(4) 0.3812(6) 0.4150(5) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.4379(4) 0.7859(6) 0.7144(7) 0.091(3) Uani 1 1 d . . . . .
C28 C 0.6775(5) 0.7192(8) 0.7987(6) 0.102(3) Uani 1 1 d . . . . .
C12 C 0.4933(4) 0.7689(6) 0.6875(6) 0.087(3) Uani 1 1 d . . . . .
H12 H 0.505816 0.806806 0.652857 0.104 Uiso 1 1 calc R . . . .
C17 C 0.4292(5) 0.5908(6) 0.8334(7) 0.107(3) Uani 1 1 d D . . . .
H17C H 0.451744 0.595877 0.889228 0.161 Uiso 0.582(14) 1 calc GR . P A 2
H17D H 0.435449 0.536399 0.814005 0.161 Uiso 0.582(14) 1 calc GR . P A 2
H17E H 0.384742 0.599926 0.829224 0.161 Uiso 0.582(14) 1 calc GR . P A 2
H17A H 0.393091 0.563117 0.798948 0.129 Uiso 0.418(14) 1 calc R . P A 1
H17B H 0.413993 0.619614 0.875587 0.129 Uiso 0.418(14) 1 calc R . P A 1
C32 C 0.6672(6) 0.5780(7) 0.7480(8) 0.105(3) Uani 1 1 d . . . . .
H32 H 0.645721 0.539791 0.710437 0.125 Uiso 1 1 calc R . . . .
C49 C 0.1073(6) 0.5402(7) 0.2972(7) 0.117(4) Uani 1 1 d D . . . .
C42 C 0.1985(6) 0.4823(6) 0.7083(6) 0.111(4) Uani 1 1 d . . . . .
H42A H 0.234941 0.516993 0.726786 0.166 Uiso 0.418(14) 1 calc GR . P A 1
H42B H 0.212088 0.428594 0.695345 0.166 Uiso 0.418(14) 1 calc GR . P A 1
H42C H 0.175517 0.477518 0.750541 0.166 Uiso 0.418(14) 1 calc GR . P A 1
H42D H 0.232342 0.452128 0.692155 0.133 Uiso 0.582(14) 1 calc R . P A 2
H42E H 0.217863 0.526441 0.744457 0.133 Uiso 0.582(14) 1 calc R . P A 2
C54 C 0.1925(8) 0.2499(8) 0.4122(7) 0.115(5) Uani 1 1 d . . . . .
H54 H 0.217572 0.205027 0.405468 0.138 Uiso 1 1 calc R . . . .
C51 C 0.2046(4) 0.4888(7) 0.3936(7) 0.101(3) Uani 1 1 d . . . . .
H51A H 0.196946 0.522440 0.437966 0.121 Uiso 1 1 calc R . . . .
H51B H 0.249932 0.488757 0.396649 0.121 Uiso 1 1 calc R . . . .
C7 C 0.4119(5) 0.7986(6) 0.9171(6) 0.099(3) Uani 1 1 d . . . . .
H7A H 0.450476 0.775373 0.907812 0.149 Uiso 1 1 calc GR . . . .
H7B H 0.407239 0.783488 0.970400 0.149 Uiso 1 1 calc GR . . . .
H7C H 0.413541 0.857673 0.913102 0.149 Uiso 1 1 calc GR . . . .
C48 C 0.0889(7) 0.5885(7) 0.2259(7) 0.125(5) Uani 1 1 d D . . . .
H48 H 0.117618 0.609397 0.197623 0.150 Uiso 1 1 calc R . . . .
C16 C 0.4014(5) 0.8665(7) 0.6923(9) 0.126(4) Uani 1 1 d D . . . .
H16A H 0.375668 0.862795 0.637897 0.189 Uiso 0.418(14) 1 calc GR . P A 1
H16B H 0.430876 0.911358 0.695478 0.189 Uiso 0.418(14) 1 calc GR . P A 1
H16C H 0.374664 0.876139 0.729673 0.189 Uiso 0.418(14) 1 calc GR . P A 1
H16D H 0.415458 0.906215 0.735778 0.151 Uiso 0.582(14) 1 calc R . P A 2
H16E H 0.356516 0.856444 0.687843 0.151 Uiso 0.582(14) 1 calc R . P A 2
C21 C 0.5788(5) 0.7251(8) 0.5325(7) 0.110(3) Uani 1 1 d . . . . .
H21 H 0.558206 0.674818 0.520144 0.132 Uiso 1 1 calc R . . . .
C31 C 0.7197(8) 0.5522(9) 0.8087(12) 0.141(6) Uani 1 1 d . . . . .
H31 H 0.734064 0.497898 0.813939 0.170 Uiso 1 1 calc R . . . .
C56 C 0.0936(6) 0.3071(6) 0.4226(7) 0.107(4) Uani 1 1 d . . . . .
H56 H 0.051863 0.301484 0.427549 0.128 Uiso 1 1 calc R . . . .
C24 C 0.6427(5) 0.8664(7) 0.5681(9) 0.112(4) Uani 1 1 d . . . . .
H24 H 0.664173 0.916392 0.578409 0.134 Uiso 1 1 calc R . . . .
C50 C 0.1706(7) 0.5255(7) 0.3142(9) 0.126(4) Uani 1 1 d . . . . .
H50A H 0.191233 0.577588 0.308542 0.152 Uiso 1 1 calc R . . . .
H50B H 0.178509 0.489524 0.271563 0.152 Uiso 1 1 calc R . . . .
C29 C 0.7276(6) 0.6897(13) 0.8574(9) 0.150(6) Uani 1 1 d . . . . .
H29 H 0.747755 0.726215 0.897644 0.180 Uiso 1 1 calc R . . . .
C30 C 0.7484(7) 0.6162(13) 0.8606(10) 0.145(6) Uani 1 1 d . . . . .
H30 H 0.784963 0.603814 0.899908 0.174 Uiso 1 1 calc R . . . .
C52 C 0.1806(7) 0.3926(9) 0.4042(7) 0.129(5) Uani 1 1 d . . . . .
C26 C 0.6654(7) 0.8465(8) 0.7146(9) 0.135(4) Uani 1 1 d . . . . .
H26A H 0.656163 0.904958 0.716193 0.162 Uiso 1 1 calc R . . . .
H26B H 0.710803 0.841674 0.719329 0.162 Uiso 1 1 calc R . . . .
C22 C 0.5837(7) 0.7742(8) 0.4697(8) 0.121(4) Uani 1 1 d . . . . .
H22 H 0.563436 0.761887 0.416203 0.145 Uiso 1 1 calc R . . . .
C23 C 0.6187(6) 0.8399(10) 0.4888(9) 0.124(4) Uani 1 1 d . . . . .
H23 H 0.628126 0.870862 0.446631 0.149 Uiso 1 1 calc R . . . .
C27 C 0.6516(7) 0.8089(8) 0.7900(8) 0.129(4) Uani 1 1 d . . . . .
H27A H 0.606224 0.808673 0.786207 0.155 Uiso 1 1 calc R . . . .
H27B H 0.671830 0.841059 0.837352 0.155 Uiso 1 1 calc R . . . .
C46 C -0.0240(7) 0.5815(7) 0.2386(7) 0.132(5) Uani 1 1 d D . . . .
H46 H -0.066133 0.597916 0.221363 0.158 Uiso 1 1 calc R . . . .
C53 C 0.2174(7) 0.3238(15) 0.4100(9) 0.177(8) Uani 1 1 d . . . . .
H53 H 0.260584 0.328948 0.412500 0.213 Uiso 1 1 calc R . . . .
C47 C 0.0246(7) 0.6016(9) 0.2024(8) 0.154(6) Uani 1 1 d D . . . .
H47 H 0.011745 0.629063 0.152998 0.185 Uiso 1 1 calc R . . . .
C55 C 0.1321(9) 0.2327(9) 0.4236(9) 0.154(6) Uani 1 1 d . . . . .
H55 H 0.117737 0.179772 0.431002 0.185 Uiso 1 1 calc R . . . .
C41 C 0.0371(11) 0.7644(15) 0.4853(12) 0.117(9) Uani 0.418(14) 1 d D U P A 1
H41A H 0.051682 0.747076 0.438278 0.175 Uiso 0.418(14) 1 calc GR . P A 1
H41B H 0.035980 0.823601 0.487056 0.175 Uiso 0.418(14) 1 calc GR . P A 1
H41C H -0.004738 0.742954 0.482243 0.175 Uiso 0.418(14) 1 calc GR . P A 1
C18 C 0.4764(11) 0.5258(14) 0.8735(19) 0.129(11) Uani 0.418(14) 1 d D U P A 1
H18A H 0.477954 0.482395 0.835245 0.194 Uiso 0.418(14) 1 calc GR . P A 1
H18B H 0.463541 0.503588 0.919921 0.194 Uiso 0.418(14) 1 calc GR . P A 1
H18C H 0.517738 0.550349 0.890628 0.194 Uiso 0.418(14) 1 calc GR . P A 1
C18A C 0.411(2) 0.904(3) 0.6118(18) 0.32(3) Uani 0.582(14) 1 d D U P A 2
H18D H 0.386839 0.953906 0.600607 0.477 Uiso 0.582(14) 1 calc R . P A 2
H18E H 0.454845 0.914800 0.616271 0.477 Uiso 0.582(14) 1 calc R . P A 2
H18F H 0.395907 0.865031 0.568338 0.477 Uiso 0.582(14) 1 calc R . P A 2
C41A C 0.1695(17) 0.433(2) 0.748(2) 0.236(16) Uani 0.582(14) 1 d . U P A 2
H41D H 0.157444 0.462811 0.791313 0.355 Uiso 0.582(14) 1 calc GR . P A 2
H41E H 0.197230 0.388487 0.770238 0.355 Uiso 0.582(14) 1 calc GR . P A 2
H41F H 0.132191 0.411488 0.711680 0.355 Uiso 0.582(14) 1 calc GR . P A 2


_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 Cl2 2.246(2) . ?
Co1 Cl1 2.297(3) . ?
Co1 N3 2.215(6) . ?
Co1 N2 2.039(6) . ?
Co1 N1 2.174(7) . ?
N3 C34 1.388(9) . ?
N3 C8 1.290(9) . ?
N2 C5 1.316(9) . ?
N2 C1 1.346(10) . ?
N1 C10 1.454(11) . ?
N1 C6 1.296(11) . ?
C34 C35 1.413(10) . ?
C34 C39 1.443(11) . ?
C4 C5 1.385(10) . ?
C4 C3 1.430(11) . ?
C8 C5 1.511(10) . ?
C8 C9 1.500(11) . ?
C35 C36 1.392(10) . ?
C35 C40 1.512(10) . ?
C3 C2 1.363(12) . ?
C36 C37 1.399(10) . ?
C37 C43 1.527(11) . ?
C37 C38 1.388(11) . ?
C2 C1 1.375(11) . ?
C13 C14 1.390(11) . ?
C13 C19 1.547(12) . ?
C13 C12 1.358(11) . ?
C43 C44 1.529(12) . ?
C43 C57 1.508(12) . ?
C44 C45 1.397(8) . ?
C44 C49 1.381(13) . ?
C1 C6 1.508(12) . ?
C39 C38 1.379(11) . ?
C39 C42 1.526(12) . ?
C10 C15 1.422(12) . ?
C10 C11 1.347(12) . ?
C14 C15 1.385(11) . ?
C15 C17 1.472(12) . ?
C20 C19 1.523(12) . ?
C20 C25 1.355(12) . ?
C20 C21 1.407(13) . ?
C40 C41 1.519(10) . ?
C33 C19 1.552(13) . ?
C33 C28 1.433(14) . ?
C33 C32 1.337(13) . ?
C45 C46 1.367(8) . ?
C6 C7 1.500(12) . ?
C25 C24 1.396(14) . ?
C25 C26 1.483(15) . ?
C57 C56 1.307(12) . ?
C57 C52 1.472(16) . ?
C11 C12 1.403(13) . ?
C11 C16 1.528(14) . ?
C28 C29 1.376(17) . ?
C28 C27 1.553(15) . ?
C17 C18 1.514(10) . ?
C32 C31 1.408(17) . ?
C49 C48 1.413(9) . ?
C49 C50 1.354(14) . ?
C42 C41A 1.29(3) . ?
C54 C53 1.32(2) . ?
C54 C55 1.392(19) . ?
C51 C50 1.496(15) . ?
C51 C52 1.665(17) . ?
C48 C47 1.372(9) . ?
C16 C18A 1.538(10) . ?
C21 C22 1.347(15) . ?
C31 C30 1.41(2) . ?
C56 C55 1.463(17) . ?
C24 C23 1.388(16) . ?
C29 C30 1.270(18) . ?
C52 C53 1.362(19) . ?
C26 C27 1.499(17) . ?
C22 C23 1.303(16) . ?
C46 C47 1.370(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 117.61(10) . . ?
N3 Co1 Cl2 98.94(19) . . ?
N3 Co1 Cl1 95.75(18) . . ?
N2 Co1 Cl2 147.4(2) . . ?
N2 Co1 Cl1 94.9(2) . . ?
N2 Co1 N3 74.7(3) . . ?
N2 Co1 N1 75.9(3) . . ?
N1 Co1 Cl2 97.1(2) . . ?
N1 Co1 Cl1 102.6(2) . . ?
N1 Co1 N3 146.4(3) . . ?
C34 N3 Co1 121.2(5) . . ?
C8 N3 Co1 114.4(5) . . ?
C8 N3 C34 123.8(7) . . ?
C5 N2 Co1 119.7(5) . . ?
C5 N2 C1 120.2(7) . . ?
C1 N2 Co1 119.7(5) . . ?
C10 N1 Co1 123.2(6) . . ?
C6 N1 Co1 114.9(6) . . ?
C6 N1 C10 121.9(8) . . ?
N3 C34 C35 122.5(7) . . ?
N3 C34 C39 118.1(7) . . ?
C35 C34 C39 119.0(7) . . ?
C5 C4 C3 116.0(8) . . ?
N3 C8 C5 114.7(7) . . ?
N3 C8 C9 125.8(7) . . ?
C9 C8 C5 119.4(7) . . ?
N2 C5 C4 122.1(7) . . ?
N2 C5 C8 114.0(7) . . ?
C4 C5 C8 123.6(8) . . ?
C34 C35 C40 120.7(7) . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 C40 120.4(7) . . ?
C2 C3 C4 122.1(8) . . ?
C35 C36 C37 122.5(8) . . ?
C36 C37 C43 122.1(8) . . ?
C38 C37 C36 117.8(7) . . ?
C38 C37 C43 120.1(7) . . ?
C3 C2 C1 116.1(8) . . ?
C14 C13 C19 118.3(7) . . ?
C12 C13 C14 117.2(8) . . ?
C12 C13 C19 124.1(8) . . ?
C37 C43 C44 112.2(7) . . ?
C57 C43 C37 113.7(7) . . ?
C57 C43 C44 116.0(7) . . ?
C45 C44 C43 116.9(8) . . ?
C49 C44 C43 128.2(10) . . ?
C49 C44 C45 114.9(10) . . ?
N2 C1 C2 123.4(8) . . ?
N2 C1 C6 112.1(8) . . ?
C2 C1 C6 124.4(8) . . ?
C34 C39 C42 118.8(8) . . ?
C38 C39 C34 118.9(8) . . ?
C38 C39 C42 122.2(8) . . ?
C15 C10 N1 116.3(8) . . ?
C11 C10 N1 119.6(8) . . ?
C11 C10 C15 124.1(9) . . ?
C15 C14 C13 122.5(8) . . ?
C10 C15 C17 120.4(9) . . ?
C14 C15 C10 116.0(8) . . ?
C14 C15 C17 123.5(8) . . ?
C25 C20 C19 128.2(9) . . ?
C25 C20 C21 116.6(10) . . ?
C21 C20 C19 115.2(9) . . ?
C39 C38 C37 122.7(8) . . ?
C35 C40 C41 117.4(12) . . ?
C28 C33 C19 118.9(9) . . ?
C32 C33 C19 118.1(10) . . ?
C32 C33 C28 123.0(10) . . ?
C46 C45 C44 130.1(12) . . ?
C13 C19 C33 112.8(7) . . ?
C20 C19 C13 113.2(7) . . ?
C20 C19 C33 113.9(8) . . ?
N1 C6 C1 116.3(8) . . ?
N1 C6 C7 125.4(9) . . ?
C7 C6 C1 118.2(9) . . ?
C20 C25 C24 119.4(10) . . ?
C20 C25 C26 125.5(10) . . ?
C24 C25 C26 114.9(11) . . ?
C56 C57 C43 122.2(10) . . ?
C56 C57 C52 120.4(10) . . ?
C52 C57 C43 117.4(9) . . ?
C10 C11 C12 115.7(9) . . ?
C10 C11 C16 122.9(10) . . ?
C12 C11 C16 121.4(10) . . ?
C33 C28 C27 120.2(9) . . ?
C29 C28 C33 112.9(13) . . ?
C29 C28 C27 126.9(13) . . ?
C13 C12 C11 124.4(9) . . ?
C15 C17 C18 115.8(13) . . ?
C33 C32 C31 121.3(12) . . ?
C44 C49 C48 121.8(12) . . ?
C50 C49 C44 127.5(12) . . ?
C50 C49 C48 110.6(11) . . ?
C41A C42 C39 114.0(19) . . ?
C53 C54 C55 126.1(14) . . ?
C50 C51 C52 111.5(8) . . ?
C47 C48 C49 113.7(12) . . ?
C11 C16 C18A 112.6(19) . . ?
C22 C21 C20 125.2(12) . . ?
C30 C31 C32 113.6(12) . . ?
C57 C56 C55 122.7(13) . . ?
C23 C24 C25 118.6(11) . . ?
C49 C50 C51 121.7(12) . . ?
C30 C29 C28 124.7(16) . . ?
C29 C30 C31 124.3(15) . . ?
C57 C52 C51 117.6(10) . . ?
C53 C52 C57 116.6(15) . . ?
C53 C52 C51 125.7(16) . . ?
C25 C26 C27 121.6(11) . . ?
C23 C22 C21 115.7(14) . . ?
C22 C23 C24 124.0(13) . . ?
C26 C27 C28 108.9(11) . . ?
C45 C46 C47 107.5(14) . . ?
C54 C53 C52 120.7(16) . . ?
C46 C47 C48 131.7(14) . . ?
C54 C55 C56 112.5(14) . . ?

_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 -0.815 -0.815 0.500 918.8 251.7 ?
2 -0.761 0.261 0.000 918.8 251.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
####################################################################### 
# 
# 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_Co2
_database_code_depnum_ccdc_archive 'CCDC 1897557'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H59 Cl2 Co N3'
_chemical_formula_sum            'C59 H59 Cl2 Co N3'
_chemical_formula_weight         939.92
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.9185(16)
_cell_length_b                   12.5342(4)
_cell_length_c                   17.0021(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.799(3)
_cell_angle_gamma                90
_cell_volume                     10210.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8750
_cell_measurement_theta_min      1.6670
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54425
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8137
_reflns_number_total             11618
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         11618
_refine_ls_number_restraints     1141
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.134
_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)+(0.1121P)²+49.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C49 = C50-C49 = C50-C51 = C51-C46 = C58-C59 = C57-C58 = C56-C57 = C56-C55
 = C55-C54 = C54-C59
 1.54 with sigma of 0.01
 C24A-C23A = C25A-C24A = C26A-C25A = C23A-C22A = C22A-C21A = C26A-C21A
 1.39 with sigma of 0.01
 C45-C59 = C45-C46 = C45-C38 = C52-C51 = C53-C52 = C53-C54
 1.51 with sigma of 0.01
 C39A-C38A = C40A-C39A = C40A-C35A = C36A-C35A = C37A-C36A = C38A-C37A
 1.39 with sigma of 0.01
 C50-C51 = C50-C49 = C48-C49 = C47-C48 = C47-C46 = C51-C46 = C54-C59 = C58-C59
 = C57-C58 = C56-C57 = C56-C55 = C55-C54
 1.39 with sigma of 0.01
 C45A-C38A
 1.51 with sigma of 0.01
 C46A-C47A = C48A-C47A = C46A-C51A = C50A-C51A = C49A-C50A = C49A-C48A
 1.39 with sigma of 0.01
 C53A-C54A
 1.51 with sigma of 0.01
 C52A-C51A = C52A-C53A = C46A-C45A = C59A-C45A
 1.51 with sigma of 0.01
 C59A-C58A = C57A-C58A = C56A-C57A = C55A-C56A = C55A-C54A
 1.39 with sigma of 0.01
 C45A-C54A
 2.6 with sigma of 0.02
 C54A-C52A
 2.6 with sigma of 0.02
 C53A-C51A
 2.6 with sigma of 0.02
 C58A-C56A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim
C34A \\sim C41A \\sim C43A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35A \\sim C36A
\\sim C37A \\sim C38A \\sim C39A \\sim C40A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C45A
\\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A
\\sim C53A \\sim C54A \\sim C59A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C55A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(C27A)=Sof(H27c)=
 Sof(H27d)=Sof(C28A)=Sof(H28c)=Sof(H28d)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(C28)=
 Sof(H28a)=Sof(H28b)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=FVAR(1)
 Sof(C35A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(C41A)=Sof(H41c)=Sof(H41d)=Sof(C42A)=Sof(H42d)=Sof(H42e)=
 Sof(H42f)=Sof(C43A)=Sof(H43c)=Sof(H43d)=Sof(C44A)=Sof(H44d)=Sof(H44e)=
 Sof(H44f)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(C52A)=
 Sof(H52c)=Sof(H52d)=Sof(C53A)=Sof(H53c)=Sof(H53d)=Sof(C54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=1-FVAR(2)
 Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(C42)=Sof(H42a)=Sof(H42b)=Sof(H42c)=Sof(C43)=
 Sof(H43a)=Sof(H43b)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=
 Sof(H50)=Sof(C51)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=Sof(H53b)=
 Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=
 Sof(H58)=Sof(C59)=FVAR(2)
 Fixed X: C22A(0.63785)
 Fixed Y: C22A(1.08767)
 Fixed Z: C22A(0.62357)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C45(H45), C20A(H20A), C45A(H45A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b), C27(H27a,H27b), C28(H28a,H28b), C41(H41a,
 H41b), C43(H43a,H43b), C52(H52a,H52b), C53(H53a,H53b), C27A(H27c,H27d),
 C28A(H28c,H28d), C41A(H41c,H41d), C43A(H43c,H43d), C52A(H52c,H52d), C53A(H53c,
 H53d)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C2(H2), C3(H3), C4(H4), C22(H22), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C39(H39), C47(H47),
  C48(H48), C49(H49), C50(H50), C55(H55), C56(H56), C57(H57), C58(H58),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C37A(H37A), C39A(H39A), C47A(H47A), C48A(H48A),
 C49A(H49A), C50A(H50A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A)
5.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c),
 C42(H42a,H42b,H42c), C44(H44a,H44b,H44c), C42A(H42d,H42e,H42f), C44A(H44d,H44e,
 H44f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.64724(2) 0.50742(4) 0.35421(4) 0.03047(19) Uani 1 1 d . . . . .
N1 N 0.66858(8) 0.6614(3) 0.3655(2) 0.0337(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68393(3) 0.39265(11) 0.38032(8) 0.0498(4) Uani 1 1 d . . . . .
N2 N 0.66169(8) 0.5432(3) 0.2440(2) 0.0303(8) Uani 1 1 d . . . . .
Cl2 Cl 0.61669(3) 0.51434(10) 0.45392(8) 0.0448(3) Uani 1 1 d . . . . .
N3 N 0.62156(8) 0.4168(3) 0.2721(3) 0.0391(10) Uani 1 1 d . . . . .
C10 C 0.66859(10) 0.7277(4) 0.4345(3) 0.0345(10) Uani 1 1 d . . . . .
C11 C 0.69082(11) 0.7226(4) 0.4890(3) 0.0410(12) Uani 1 1 d . . . . .
C12 C 0.69052(11) 0.7963(5) 0.5511(3) 0.0468(13) Uani 1 1 d . . . . .
H12 H 0.705440 0.795470 0.588527 0.056 Uiso 1 1 calc R . . . .
C13 C 0.66908(11) 0.8707(4) 0.5600(3) 0.0403(12) Uani 1 1 d . . . . .
C14 C 0.64663(11) 0.8673(4) 0.5078(3) 0.0404(11) Uani 1 1 d . . . . .
H14 H 0.631397 0.914598 0.515192 0.048 Uiso 1 1 calc R . . . .
C15 C 0.64585(11) 0.7958(4) 0.4445(3) 0.0378(11) Uani 1 1 d . . . . .
C16 C 0.71363(11) 0.6419(5) 0.4785(3) 0.0468(13) Uani 1 1 d . . . . .
H16A H 0.724583 0.662323 0.431938 0.056 Uiso 1 1 calc R . . . .
H16B H 0.704923 0.571830 0.467137 0.056 Uiso 1 1 calc R . . . .
C17 C 0.73392(13) 0.6286(6) 0.5492(4) 0.0621(17) Uani 1 1 d . . . . .
H17A H 0.748032 0.574859 0.536631 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.723503 0.605561 0.595408 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.743102 0.696871 0.560431 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.62154(13) 0.7937(4) 0.3860(4) 0.0533(15) Uani 1 1 d . . . . .
H18A H 0.625957 0.842389 0.341996 0.064 Uiso 1 1 calc R . . . .
H18B H 0.620067 0.720770 0.363951 0.064 Uiso 1 1 calc R . . . .
C19 C 0.59504(16) 0.8229(7) 0.4159(5) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.580787 0.815040 0.374431 0.123 Uiso 1 1 calc GR . . . .
H19B H 0.595618 0.897229 0.433677 0.123 Uiso 1 1 calc GR . . . .
H19C H 0.590470 0.776430 0.460279 0.123 Uiso 1 1 calc GR . . . .
C6 C 0.68296(10) 0.6909(4) 0.3057(3) 0.0361(11) Uani 1 1 d . . . . .
C1 C 0.67968(10) 0.6240(4) 0.2345(3) 0.0329(10) Uani 1 1 d . . . . .
C2 C 0.69207(11) 0.6419(4) 0.1624(3) 0.0419(12) Uani 1 1 d . . . . .
H2 H 0.705143 0.698145 0.156213 0.050 Uiso 1 1 calc R . . . .
C3 C 0.68510(12) 0.5766(5) 0.0997(3) 0.0466(13) Uani 1 1 d . . . . .
H3 H 0.693363 0.587731 0.049851 0.056 Uiso 1 1 calc R . . . .
C4 C 0.66602(11) 0.4947(4) 0.1096(3) 0.0430(12) Uani 1 1 d . . . . .
H4 H 0.661199 0.448624 0.067155 0.052 Uiso 1 1 calc R . . . .
C5 C 0.65413(9) 0.4814(3) 0.1829(3) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.63085(10) 0.4075(4) 0.2014(3) 0.0369(11) Uani 1 1 d . . . . .
C7 C 0.70082(14) 0.7893(5) 0.3010(3) 0.0598(17) Uani 1 1 d . . . . .
H7A H 0.694433 0.833541 0.256712 0.090 Uiso 1 1 calc GR . . . .
H7B H 0.720299 0.768591 0.293132 0.090 Uiso 1 1 calc GR . . . .
H7C H 0.699353 0.830018 0.349968 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.61965(12) 0.3364(5) 0.1378(3) 0.0510(14) Uani 1 1 d . . . . .
H9A H 0.605706 0.288022 0.159806 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.634938 0.294625 0.115684 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.610949 0.379882 0.096332 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.6691(3) 0.9624(8) 0.6242(7) 0.028(2) Uani 0.649(6) 1 d . U P A 1
H20 H 0.660109 0.929361 0.670940 0.033 Uiso 0.649(6) 1 calc R . P A 1
C21 C 0.65268(19) 1.0620(7) 0.6090(5) 0.031(2) Uani 0.649(6) 1 d . U P A 1
C22 C 0.63111(17) 1.0908(7) 0.6585(5) 0.041(2) Uani 0.649(6) 1 d . U P A 1
H22 H 0.626367 1.045001 0.700819 0.049 Uiso 0.649(6) 1 calc R . P A 1
C23 C 0.6162(2) 1.1863(7) 0.6473(6) 0.052(2) Uani 0.649(6) 1 d . U P A 1
H23 H 0.602306 1.206325 0.683847 0.063 Uiso 0.649(6) 1 calc R . P A 1
C24 C 0.6214(2) 1.2509(8) 0.5838(6) 0.056(2) Uani 0.649(6) 1 d . U P A 1
H24 H 0.609616 1.309435 0.571081 0.067 Uiso 0.649(6) 1 calc R . P A 1
C25 C 0.6449(4) 1.227(3) 0.5384(15) 0.062(6) Uani 0.649(6) 1 d . U P A 1
H25 H 0.651367 1.278437 0.501682 0.074 Uiso 0.649(6) 1 calc R . P A 1
C26 C 0.65890(17) 1.1310(6) 0.5457(4) 0.0349(17) Uani 0.649(6) 1 d . U P A 1
C27 C 0.68284(18) 1.1043(6) 0.4940(5) 0.044(2) Uani 0.649(6) 1 d . U P A 1
H27A H 0.682241 1.151884 0.447500 0.053 Uiso 0.649(6) 1 calc R . P A 1
H27B H 0.680532 1.030121 0.474882 0.053 Uiso 0.649(6) 1 calc R . P A 1
C28 C 0.71107(19) 1.1144(8) 0.5336(5) 0.045(2) Uani 0.649(6) 1 d . U P A 1
H28A H 0.714359 1.191274 0.543501 0.054 Uiso 0.649(6) 1 calc R . P A 1
H28B H 0.725188 1.091104 0.495241 0.054 Uiso 0.649(6) 1 calc R . P A 1
C29 C 0.7171(2) 1.0547(9) 0.6113(7) 0.045(3) Uani 0.649(6) 1 d . U P A 1
C30 C 0.7439(2) 1.0731(7) 0.6427(6) 0.054(2) Uani 0.649(6) 1 d . U P A 1
H30 H 0.756380 1.119595 0.616419 0.065 Uiso 0.649(6) 1 calc R . P A 1
C31 C 0.7522(2) 1.0235(9) 0.7121(6) 0.055(3) Uani 0.649(6) 1 d . U P A 1
H31 H 0.770744 1.034498 0.731147 0.066 Uiso 0.649(6) 1 calc R . P A 1
C32 C 0.7346(3) 0.9583(11) 0.7548(8) 0.058(3) Uani 0.649(6) 1 d . U P A 1
H32 H 0.740253 0.927153 0.803352 0.070 Uiso 0.649(6) 1 calc R . P A 1
C33 C 0.7078(2) 0.9407(7) 0.7223(6) 0.047(2) Uani 0.649(6) 1 d . U P A 1
H33 H 0.695449 0.894465 0.749248 0.056 Uiso 0.649(6) 1 calc R . P A 1
C34 C 0.69850(16) 0.9883(6) 0.6522(5) 0.0334(17) Uani 0.649(6) 1 d . U P A 1
C35 C 0.5951(2) 0.3673(10) 0.2879(6) 0.027(2) Uani 0.557(5) 1 d . U P B 1
C36 C 0.5966(2) 0.2609(9) 0.3121(6) 0.032(2) Uani 0.557(5) 1 d . U P B 1
C37 C 0.5723(2) 0.2146(8) 0.3377(6) 0.041(2) Uani 0.557(5) 1 d . U P B 1
H37 H 0.572930 0.140684 0.349869 0.049 Uiso 0.557(5) 1 calc R . P B 1
C38 C 0.5467(2) 0.2669(8) 0.3473(6) 0.044(2) Uani 0.557(5) 1 d D U P B 1
C39 C 0.5469(2) 0.3761(8) 0.3168(6) 0.036(2) Uani 0.557(5) 1 d . U P B 1
H39 H 0.529846 0.414513 0.315609 0.044 Uiso 0.557(5) 1 calc R . P B 1
C40 C 0.5704(2) 0.4264(8) 0.2897(6) 0.029(2) Uani 0.557(5) 1 d . U P B 1
C41 C 0.6237(3) 0.2003(12) 0.3075(8) 0.040(3) Uani 0.557(5) 1 d . . P B 1
H41A H 0.638398 0.242466 0.334543 0.048 Uiso 0.557(5) 1 calc R . P B 1
H41B H 0.628850 0.194165 0.251538 0.048 Uiso 0.557(5) 1 calc R . P B 1
C42 C 0.6232(3) 0.0888(13) 0.3433(11) 0.048(4) Uani 0.557(5) 1 d . . P B 1
H42A H 0.608977 0.045644 0.316444 0.072 Uiso 0.557(5) 1 calc GR . P B 1
H42B H 0.618943 0.093851 0.399346 0.072 Uiso 0.557(5) 1 calc GR . P B 1
H42C H 0.641566 0.055332 0.337078 0.072 Uiso 0.557(5) 1 calc GR . P B 1
C43 C 0.5710(4) 0.5394(11) 0.2613(11) 0.044(4) Uani 0.557(5) 1 d . . P B 1
H43A H 0.579532 0.540669 0.208637 0.053 Uiso 0.557(5) 1 calc R . P B 1
H43B H 0.583213 0.581261 0.297158 0.053 Uiso 0.557(5) 1 calc R . P B 1
C44 C 0.5426(4) 0.5951(13) 0.2557(12) 0.061(4) Uani 0.557(5) 1 d . . P B 1
H44A H 0.529922 0.552855 0.222402 0.091 Uiso 0.557(5) 1 calc GR . P B 1
H44B H 0.544937 0.666151 0.232629 0.091 Uiso 0.557(5) 1 calc GR . P B 1
H44C H 0.534793 0.601935 0.308396 0.091 Uiso 0.557(5) 1 calc GR . P B 1
C45 C 0.5303(2) 0.1941(9) 0.4108(7) 0.072(3) Uani 0.557(5) 1 d D U P B 1
H45 H 0.522225 0.138334 0.375109 0.087 Uiso 0.557(5) 1 calc R . P B 1
C46 C 0.5044(2) 0.2585(10) 0.4275(7) 0.058(3) Uani 0.557(5) 1 d D U P B 1
C47 C 0.4842(2) 0.2529(11) 0.3694(8) 0.074(3) Uani 0.557(5) 1 d D U P B 1
H47 H 0.486817 0.206283 0.326124 0.089 Uiso 0.557(5) 1 calc R . P B 1
C48 C 0.4602(3) 0.3134(11) 0.3726(9) 0.080(3) Uani 0.557(5) 1 d D U P B 1
H48 H 0.446223 0.302916 0.333202 0.096 Uiso 0.557(5) 1 calc R . P B 1
C49 C 0.4553(4) 0.3924(13) 0.4334(9) 0.075(4) Uani 0.557(5) 1 d D U P B 1
H49 H 0.442140 0.448806 0.429100 0.090 Uiso 0.557(5) 1 calc R . P B 1
C50 C 0.4733(3) 0.3739(13) 0.5016(10) 0.085(4) Uani 0.557(5) 1 d D U P B 1
H50 H 0.466485 0.388707 0.552687 0.102 Uiso 0.557(5) 1 calc R . P B 1
C51 C 0.5017(2) 0.3328(10) 0.4929(6) 0.065(3) Uani 0.557(5) 1 d D U P B 1
C52 C 0.5187(2) 0.3374(12) 0.5677(7) 0.081(3) Uani 0.557(5) 1 d D U P B 1
H52A H 0.519904 0.412619 0.585303 0.097 Uiso 0.557(5) 1 calc R . P B 1
H52B H 0.508892 0.296724 0.608849 0.097 Uiso 0.557(5) 1 calc R . P B 1
C53 C 0.5476(3) 0.2940(10) 0.5603(9) 0.084(4) Uani 0.557(5) 1 d D U P B 1
H53A H 0.556277 0.323169 0.512280 0.100 Uiso 0.557(5) 1 calc R . P B 1
H53B H 0.559100 0.316538 0.606200 0.100 Uiso 0.557(5) 1 calc R . P B 1
C54 C 0.5470(3) 0.1749(10) 0.5558(7) 0.079(3) Uani 0.557(5) 1 d D U P B 1
C55 C 0.5557(3) 0.1157(12) 0.6263(9) 0.111(5) Uani 0.557(5) 1 d D U P B 1
H55 H 0.562063 0.150462 0.672887 0.134 Uiso 0.557(5) 1 calc R . P B 1
C56 C 0.5540(3) 0.0000(12) 0.6202(11) 0.110(5) Uani 0.557(5) 1 d D U P B 1
H56 H 0.558272 -0.041184 0.665688 0.132 Uiso 0.557(5) 1 calc R . P B 1
C57 C 0.5461(3) -0.0558(13) 0.5485(9) 0.099(4) Uani 0.557(5) 1 d D U P B 1
H57 H 0.546609 -0.131352 0.544601 0.119 Uiso 0.557(5) 1 calc R . P B 1
C58 C 0.5376(3) 0.0106(10) 0.4841(10) 0.097(4) Uani 0.557(5) 1 d D U P B 1
H58 H 0.531760 -0.024901 0.437388 0.116 Uiso 0.557(5) 1 calc R . P B 1
C59 C 0.5370(4) 0.1271(9) 0.4824(7) 0.081(4) Uani 0.557(5) 1 d D U P B 1
C20A C 0.6718(6) 0.9320(16) 0.6351(15) 0.031(5) Uani 0.351(6) 1 d . U P A 2
H20A H 0.656650 0.907090 0.670614 0.037 Uiso 0.351(6) 1 calc R . P A 2
C21A C 0.6633(2) 1.0426(13) 0.6036(11) 0.038(4) Uani 0.351(6) 1 d D U P A 2
C22A C 0.637850 1.087669 0.623570 0.043(4) Uani 0.351(6) 1 d D U P A 2
H22A H 0.626075 1.048414 0.657508 0.052 Uiso 0.351(6) 1 calc R . P A 2
C23A C 0.6286(4) 1.1864(9) 0.5970(11) 0.056(4) Uani 0.351(6) 1 d D U P A 2
H23A H 0.613439 1.221808 0.621450 0.067 Uiso 0.351(6) 1 calc R . P A 2
C24A C 0.6422(5) 1.232(4) 0.533(2) 0.041(7) Uani 0.351(6) 1 d D U P A 2
H24A H 0.633278 1.281341 0.499160 0.049 Uiso 0.351(6) 1 calc R . P A 2
C25A C 0.6696(3) 1.1991(10) 0.5234(10) 0.050(4) Uani 0.351(6) 1 d D U P A 2
H25A H 0.681980 1.244554 0.495971 0.060 Uiso 0.351(6) 1 calc R . P A 2
C26A C 0.6796(3) 1.1022(9) 0.5523(8) 0.034(3) Uani 0.351(6) 1 d D U P A 2
C27A C 0.7074(3) 1.0585(14) 0.5288(10) 0.042(3) Uani 0.351(6) 1 d . U P A 2
H27C H 0.705104 0.984268 0.509831 0.050 Uiso 0.351(6) 1 calc R . P A 2
H27D H 0.714959 1.101711 0.485319 0.050 Uiso 0.351(6) 1 calc R . P A 2
C28A C 0.7273(5) 1.0603(19) 0.5969(13) 0.044(5) Uani 0.351(6) 1 d . U P A 2
H28C H 0.727825 1.134375 0.617050 0.052 Uiso 0.351(6) 1 calc R . P A 2
H28D H 0.746091 1.044816 0.576124 0.052 Uiso 0.351(6) 1 calc R . P A 2
C29A C 0.7231(3) 0.9882(11) 0.6664(9) 0.037(3) Uani 0.351(6) 1 d . U P A 2
C30A C 0.7440(5) 0.9752(18) 0.7310(14) 0.044(4) Uani 0.351(6) 1 d . U P A 2
H30A H 0.760203 1.018697 0.727144 0.053 Uiso 0.351(6) 1 calc R . P A 2
C31A C 0.7434(4) 0.9153(15) 0.7898(11) 0.053(4) Uani 0.351(6) 1 d . U P A 2
H31A H 0.758775 0.910774 0.825657 0.064 Uiso 0.351(6) 1 calc R . P A 2
C32A C 0.7201(3) 0.8578(13) 0.8001(9) 0.045(3) Uani 0.351(6) 1 d . U P A 2
H32A H 0.718876 0.811440 0.844108 0.054 Uiso 0.351(6) 1 calc R . P A 2
C33A C 0.6985(3) 0.8649(11) 0.7486(8) 0.035(3) Uani 0.351(6) 1 d . U P A 2
H33A H 0.682356 0.822663 0.757667 0.042 Uiso 0.351(6) 1 calc R . P A 2
C34A C 0.6986(3) 0.9321(12) 0.6820(9) 0.026(3) Uani 0.351(6) 1 d . U P A 2
C35A C 0.5996(3) 0.3481(11) 0.3101(8) 0.028(3) Uani 0.443(5) 1 d D U P B 2
C36A C 0.6036(3) 0.2461(9) 0.3404(8) 0.034(3) Uani 0.443(5) 1 d D U P B 2
C37A C 0.5809(2) 0.1977(8) 0.3766(7) 0.037(2) Uani 0.443(5) 1 d D U P B 2
H37A H 0.583471 0.128444 0.398090 0.044 Uiso 0.443(5) 1 calc R . P B 2
C38A C 0.55441(19) 0.2448(8) 0.3832(8) 0.039(3) Uani 0.443(5) 1 d D U P B 2
C39A C 0.5522(2) 0.3460(9) 0.3493(7) 0.037(3) Uani 0.443(5) 1 d D U P B 2
H39A H 0.534413 0.379828 0.349889 0.044 Uiso 0.443(5) 1 calc R . P B 2
C40A C 0.5741(2) 0.4009(10) 0.3147(8) 0.035(3) Uani 0.443(5) 1 d D U P B 2
C41A C 0.6312(4) 0.1924(15) 0.3332(10) 0.038(4) Uani 0.443(5) 1 d . U P B 2
H41C H 0.645324 0.235605 0.361823 0.045 Uiso 0.443(5) 1 calc R . P B 2
H41D H 0.636345 0.192127 0.276968 0.045 Uiso 0.443(5) 1 calc R . P B 2
C42A C 0.6329(4) 0.0769(15) 0.3641(13) 0.045(4) Uani 0.443(5) 1 d . . P B 2
H42D H 0.618263 0.033839 0.338714 0.068 Uiso 0.443(5) 1 calc GR . P B 2
H42E H 0.630263 0.076713 0.421143 0.068 Uiso 0.443(5) 1 calc GR . P B 2
H42F H 0.651214 0.046809 0.352056 0.068 Uiso 0.443(5) 1 calc GR . P B 2
C43A C 0.5703(6) 0.5110(18) 0.2807(14) 0.050(6) Uani 0.443(5) 1 d . U P B 2
H43C H 0.578238 0.511012 0.227207 0.060 Uiso 0.443(5) 1 calc R . P B 2
H43D H 0.581564 0.561225 0.312950 0.060 Uiso 0.443(5) 1 calc R . P B 2
C44A C 0.5409(5) 0.5542(15) 0.2748(14) 0.059(5) Uani 0.443(5) 1 d . . P B 2
H44D H 0.541290 0.625880 0.251909 0.088 Uiso 0.443(5) 1 calc GR . P B 2
H44E H 0.532880 0.557475 0.327440 0.088 Uiso 0.443(5) 1 calc GR . P B 2
H44F H 0.529550 0.507143 0.241317 0.088 Uiso 0.443(5) 1 calc GR . P B 2
C45A C 0.5220(2) 0.2220(10) 0.3672(9) 0.064(3) Uani 0.443(5) 1 d D U P B 2
H45A H 0.518284 0.239621 0.310702 0.076 Uiso 0.443(5) 1 calc R . P B 2
C46A C 0.5018(3) 0.2894(13) 0.4149(8) 0.054(3) Uani 0.443(5) 1 d D U P B 2
C47A C 0.4759(2) 0.3188(11) 0.3868(8) 0.046(3) Uani 0.443(5) 1 d D U P B 2
H47A H 0.471093 0.307587 0.333035 0.055 Uiso 0.443(5) 1 calc R . P B 2
C48A C 0.4570(4) 0.3646(15) 0.4366(10) 0.057(4) Uani 0.443(5) 1 d D U P B 2
H48A H 0.437469 0.361713 0.425757 0.069 Uiso 0.443(5) 1 calc R . P B 2
C49A C 0.4674(4) 0.4150(18) 0.5031(12) 0.097(5) Uani 0.443(5) 1 d D U P B 2
H49A H 0.459918 0.477594 0.526187 0.117 Uiso 0.443(5) 1 calc R . P B 2
C50A C 0.4911(4) 0.3585(17) 0.5311(13) 0.102(4) Uani 0.443(5) 1 d D U P B 2
H50A H 0.494978 0.368301 0.585551 0.122 Uiso 0.443(5) 1 calc R . P B 2
C51A C 0.5097(3) 0.2911(14) 0.4934(8) 0.080(4) Uani 0.443(5) 1 d D U P B 2
C52A C 0.5367(3) 0.2372(12) 0.5224(12) 0.092(4) Uani 0.443(5) 1 d D U P B 2
H52C H 0.552521 0.270622 0.494601 0.110 Uiso 0.443(5) 1 calc R . P B 2
H52D H 0.539181 0.253884 0.579037 0.110 Uiso 0.443(5) 1 calc R . P B 2
C53A C 0.5391(4) 0.1191(11) 0.5128(10) 0.060(3) Uani 0.443(5) 1 d D U P B 2
H53C H 0.529382 0.088143 0.558452 0.072 Uiso 0.443(5) 1 calc R . P B 2
H53D H 0.559163 0.102712 0.520974 0.072 Uiso 0.443(5) 1 calc R . P B 2
C54A C 0.5299(4) 0.0523(11) 0.4425(10) 0.097(4) Uani 0.443(5) 1 d D U P B 2
C55A C 0.5321(4) -0.0599(12) 0.4412(13) 0.098(5) Uani 0.443(5) 1 d D U P B 2
H55A H 0.536376 -0.095867 0.489079 0.118 Uiso 0.443(5) 1 calc R . P B 2
C56A C 0.5284(6) -0.1209(18) 0.3731(13) 0.144(7) Uani 0.443(5) 1 d D U P B 2
H56A H 0.531015 -0.195906 0.376395 0.173 Uiso 0.443(5) 1 calc R . P B 2
C57A C 0.5209(6) -0.0758(18) 0.2989(14) 0.158(8) Uani 0.443(5) 1 d D U P B 2
H57A H 0.518593 -0.115029 0.251515 0.190 Uiso 0.443(5) 1 calc R . P B 2
C58A C 0.5175(6) 0.0350(17) 0.3059(13) 0.138(7) Uani 0.443(5) 1 d D U P B 2
H58A H 0.511109 0.071064 0.260004 0.165 Uiso 0.443(5) 1 calc R . P B 2
C59A C 0.5225(4) 0.0995(11) 0.3729(13) 0.100(5) Uani 0.443(5) 1 d D U P B 2


_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 N1 2.191(4) . ?
Co1 Cl1 2.3099(14) . ?
Co1 N2 2.057(4) . ?
Co1 Cl2 2.2570(13) . ?
Co1 N3 2.169(4) . ?
N1 C10 1.438(6) . ?
N1 C6 1.290(6) . ?
N2 C1 1.341(5) . ?
N2 C5 1.341(6) . ?
N3 C8 1.294(6) . ?
N3 C35 1.441(13) . ?
N3 C35A 1.511(15) . ?
C10 C11 1.403(7) . ?
C10 C15 1.396(7) . ?
C11 C12 1.404(7) . ?
C11 C16 1.502(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(8) . ?
C13 C14 1.385(7) . ?
C13 C20 1.585(13) . ?
C13 C20A 1.49(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(7) . ?
C15 C18 1.522(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.544(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.422(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C1 1.480(6) . ?
C6 C7 1.504(6) . ?
C1 C2 1.388(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 C8 1.487(6) . ?
C8 C9 1.495(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.498(13) . ?
C20 C34 1.514(15) . ?
C21 C22 1.390(12) . ?
C21 C26 1.415(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(3) . ?
C26 C27 1.494(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.543(16) . ?
C29 C30 1.404(15) . ?
C29 C34 1.409(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(12) . ?
C35 C36 1.397(15) . ?
C35 C40 1.393(15) . ?
C36 C37 1.376(13) . ?
C36 C41 1.508(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(15) . ?
C38 C39 1.465(13) . ?
C38 C45 1.625(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(13) . ?
C40 C43 1.497(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.52(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.53(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.511(9) . ?
C45 C59 1.510(9) . ?
C46 C47 1.374(9) . ?
C46 C51 1.457(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.453(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.453(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.467(7) . ?
C51 C52 1.502(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.496(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.496(9) . ?
C54 C55 1.465(7) . ?
C54 C59 1.460(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.456(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.451(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.430(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.460(7) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.54(2) . ?
C20A C34A 1.50(3) . ?
C21A C22A 1.391(9) . ?
C21A C26A 1.394(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.388(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.391(10) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.389(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.392(9) . ?
C26A C27A 1.50(2) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.49(3) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.50(3) . ?
C29A C30A 1.48(3) . ?
C29A C34A 1.398(19) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.25(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.34(2) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.35(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.41(2) . ?
C35A C36A 1.390(9) . ?
C35A C40A 1.391(9) . ?
C36A C37A 1.396(9) . ?
C36A C41A 1.49(2) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.404(9) . ?
C38A C39A 1.396(9) . ?
C38A C45A 1.599(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.394(9) . ?
C40A C43A 1.51(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.54(2) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.51(4) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45A 1.0000 . ?
C45A C46A 1.524(9) . ?
C45A C59A 1.538(10) . ?
C46A C47A 1.376(9) . ?
C46A C51A 1.383(10) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.376(10) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.383(10) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.415(10) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.392(10) . ?
C51A C52A 1.536(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.494(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.520(10) . ?
C54A C55A 1.411(10) . ?
C54A C59A 1.37(2) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.397(10) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.423(10) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.403(10) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.414(10) . ?

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
N1 Co1 Cl1 100.29(12) . . ?
N1 Co1 Cl2 101.95(11) . . ?
N2 Co1 N1 74.04(14) . . ?
N2 Co1 Cl1 92.63(11) . . ?
N2 Co1 Cl2 155.01(12) . . ?
N2 Co1 N3 73.94(15) . . ?
Cl2 Co1 Cl1 112.30(5) . . ?
N3 Co1 N1 141.05(15) . . ?
N3 Co1 Cl1 102.76(12) . . ?
N3 Co1 Cl2 97.77(11) . . ?
C10 N1 Co1 125.1(3) . . ?
C6 N1 Co1 115.9(3) . . ?
C6 N1 C10 118.9(4) . . ?
C1 N2 Co1 120.0(3) . . ?
C5 N2 Co1 119.3(3) . . ?
C5 N2 C1 120.7(4) . . ?
C8 N3 Co1 116.5(3) . . ?
C8 N3 C35 116.7(6) . . ?
C8 N3 C35A 126.6(7) . . ?
C35 N3 Co1 126.8(5) . . ?
C35A N3 Co1 114.6(6) . . ?
C11 C10 N1 120.2(5) . . ?
C15 C10 N1 117.5(4) . . ?
C15 C10 C11 122.3(4) . . ?
C10 C11 C12 116.8(5) . . ?
C10 C11 C16 120.0(4) . . ?
C12 C11 C16 123.2(5) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(5) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C20 124.4(6) . . ?
C12 C13 C20A 112.4(10) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C20 117.2(6) . . ?
C14 C13 C20A 128.3(11) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 118.2(5) . . ?
C10 C15 C18 120.1(4) . . ?
C14 C15 C18 121.7(5) . . ?
C11 C16 H16A 108.4 . . ?
C11 C16 H16B 108.4 . . ?
C11 C16 C17 115.6(5) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 108.3 . . ?
C15 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C15 116.1(6) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
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 . . ?
N1 C6 C1 115.5(4) . . ?
N1 C6 C7 126.0(4) . . ?
C1 C6 C7 118.3(4) . . ?
N2 C1 C6 113.0(4) . . ?
N2 C1 C2 120.8(4) . . ?
C2 C1 C6 126.2(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.1(4) . . ?
N2 C5 C8 113.1(4) . . ?
C4 C5 C8 125.7(4) . . ?
N3 C8 C5 114.2(4) . . ?
N3 C8 C9 126.9(4) . . ?
C5 C8 C9 118.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C20 H20 104.5 . . ?
C21 C20 C13 119.3(9) . . ?
C21 C20 H20 104.5 . . ?
C21 C20 C34 111.1(9) . . ?
C34 C20 C13 111.4(8) . . ?
C34 C20 H20 104.5 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 C26 117.9(8) . . ?
C26 C21 C20 121.7(9) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(8) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(12) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(14) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C27 118.8(7) . . ?
C25 C26 C21 119.6(10) . . ?
C25 C26 C27 121.1(9) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.2(7) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 107.4 . . ?
C27 C28 H28B 107.4 . . ?
C27 C28 C29 119.8(8) . . ?
H28A C28 H28B 106.9 . . ?
C29 C28 H28A 107.4 . . ?
C29 C28 H28B 107.4 . . ?
C30 C29 C28 113.9(10) . . ?
C30 C29 C34 119.4(11) . . ?
C34 C29 C28 126.6(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(10) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(11) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 121.7 . . ?
C31 C32 C33 116.5(12) . . ?
C33 C32 H32 121.7 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.0(10) . . ?
C34 C33 H33 118.5 . . ?
C29 C34 C20 124.3(9) . . ?
C33 C34 C20 117.3(8) . . ?
C33 C34 C29 118.4(8) . . ?
C36 C35 N3 115.0(9) . . ?
C40 C35 N3 121.6(9) . . ?
C40 C35 C36 122.8(10) . . ?
C35 C36 C41 120.4(10) . . ?
C37 C36 C35 117.1(10) . . ?
C37 C36 C41 122.4(10) . . ?
C36 C37 H37 117.1 . . ?
C36 C37 C38 125.7(9) . . ?
C38 C37 H37 117.1 . . ?
C37 C38 C39 112.6(8) . . ?
C37 C38 C45 104.4(9) . . ?
C39 C38 C45 140.0(9) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.9(9) . . ?
C40 C39 H39 118.1 . . ?
C35 C40 C43 118.6(11) . . ?
C39 C40 C35 117.4(10) . . ?
C39 C40 C43 124.0(11) . . ?
C36 C41 H41A 108.5 . . ?
C36 C41 H41B 108.5 . . ?
C36 C41 C42 115.2(12) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 108.4 . . ?
C40 C43 H43B 108.4 . . ?
C40 C43 C44 115.6(14) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45 100.1 . . ?
C46 C45 C38 103.5(9) . . ?
C46 C45 H45 100.1 . . ?
C59 C45 C38 138.4(12) . . ?
C59 C45 H45 100.1 . . ?
C59 C45 C46 108.2(10) . . ?
C47 C46 C45 114.2(10) . . ?
C47 C46 C51 120.8(11) . . ?
C51 C46 C45 124.4(10) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.5(14) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 118.5 . . ?
C47 C48 C49 123.0(16) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 124.5 . . ?
C50 C49 C48 111.1(15) . . ?
C50 C49 H49 124.5 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(15) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 113.1(11) . . ?
C46 C51 C52 128.3(10) . . ?
C50 C51 C52 113.2(10) . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.9(11) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110.5(12) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C55 C54 C53 117.3(12) . . ?
C59 C54 C53 117.3(11) . . ?
C59 C54 C55 125.3(12) . . ?
C54 C55 H55 122.2 . . ?
C56 C55 C54 115.5(15) . . ?
C56 C55 H55 122.2 . . ?
C55 C56 H56 118.2 . . ?
C57 C56 C55 123.6(17) . . ?
C57 C56 H56 118.2 . . ?
C56 C57 H57 122.2 . . ?
C58 C57 C56 115.5(16) . . ?
C58 C57 H57 122.2 . . ?
C57 C58 H58 116.5 . . ?
C57 C58 C59 127.1(15) . . ?
C59 C58 H58 116.5 . . ?
C54 C59 C45 121.6(11) . . ?
C54 C59 C58 112.7(12) . . ?
C58 C59 C45 125.2(12) . . ?
C13 C20A H20A 107.5 . . ?
C13 C20A C21A 98.5(16) . . ?
C13 C20A C34A 121.1(18) . . ?
C21A C20A H20A 107.5 . . ?
C34A C20A H20A 107.5 . . ?
C34A C20A C21A 113.8(18) . . ?
C22A C21A C20A 120.6(14) . . ?
C22A C21A C26A 115.8(12) . . ?
C26A C21A C20A 123.6(13) . . ?
C21A C22A H22A 117.9 . . ?
C23A C22A C21A 124.1(10) . . ?
C23A C22A H22A 117.9 . . ?
C22A C23A H23A 121.2 . . ?
C22A C23A C24A 117.7(19) . . ?
C24A C23A H23A 121.2 . . ?
C23A C24A H24A 122.3 . . ?
C25A C24A C23A 115(2) . . ?
C25A C24A H24A 122.3 . . ?
C24A C25A H25A 118.9 . . ?
C24A C25A C26A 122.2(19) . . ?
C26A C25A H25A 118.9 . . ?
C21A C26A C27A 118.5(11) . . ?
C25A C26A C21A 119.7(14) . . ?
C25A C26A C27A 121.8(13) . . ?
C26A C27A H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A C26A 110.5(14) . . ?
C28A C27A H27C 109.5 . . ?
C28A C27A H27D 109.5 . . ?
C27A C28A H28C 107.2 . . ?
C27A C28A H28D 107.2 . . ?
C27A C28A C29A 120.7(17) . . ?
H28C C28A H28D 106.8 . . ?
C29A C28A H28C 107.2 . . ?
C29A C28A H28D 107.2 . . ?
C30A C29A C28A 123.5(16) . . ?
C34A C29A C28A 124.9(16) . . ?
C34A C29A C30A 111.4(16) . . ?
C29A C30A H30A 115.3 . . ?
C31A C30A C29A 129(2) . . ?
C31A C30A H30A 115.3 . . ?
C30A C31A H31A 121.5 . . ?
C30A C31A C32A 117(2) . . ?
C32A C31A H31A 121.5 . . ?
C31A C32A H32A 119.6 . . ?
C31A C32A C33A 120.9(16) . . ?
C33A C32A H32A 119.6 . . ?
C32A C33A H33A 118.5 . . ?
C32A C33A C34A 123.1(14) . . ?
C34A C33A H33A 118.5 . . ?
C29A C34A C20A 127.9(17) . . ?
C29A C34A C33A 117.8(14) . . ?
C33A C34A C20A 114.3(14) . . ?
C36A C35A N3 126.1(10) . . ?
C36A C35A C40A 122.1(13) . . ?
C40A C35A N3 111.7(9) . . ?
C35A C36A C37A 117.3(12) . . ?
C35A C36A C41A 120.1(11) . . ?
C37A C36A C41A 122.5(11) . . ?
C36A C37A H37A 117.9 . . ?
C36A C37A C38A 124.2(11) . . ?
C38A C37A H37A 117.9 . . ?
C37A C38A C45A 141.9(10) . . ?
C39A C38A C37A 114.4(10) . . ?
C39A C38A C45A 91.3(8) . . ?
C38A C39A H39A 117.7 . . ?
C40A C39A C38A 124.5(11) . . ?
C40A C39A H39A 117.7 . . ?
C35A C40A C39A 117.2(12) . . ?
C35A C40A C43A 121.0(14) . . ?
C39A C40A C43A 121.7(14) . . ?
C36A C41A H41C 108.3 . . ?
C36A C41A H41D 108.3 . . ?
C36A C41A C42A 116.0(15) . . ?
H41C C41A H41D 107.4 . . ?
C42A C41A H41C 108.3 . . ?
C42A C41A H41D 108.3 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43C 107.9 . . ?
C40A C43A H43D 107.9 . . ?
C40A C43A C44A 117.5(17) . . ?
H43C C43A H43D 107.2 . . ?
C44A C43A H43C 107.9 . . ?
C44A C43A H43D 107.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C38A C45A H45A 106.4 . . ?
C46A C45A C38A 115.6(11) . . ?
C46A C45A H45A 106.4 . . ?
C46A C45A C59A 121.9(13) . . ?
C59A C45A C38A 98.8(11) . . ?
C59A C45A H45A 106.4 . . ?
C47A C46A C45A 122.7(12) . . ?
C47A C46A C51A 124.3(13) . . ?
C51A C46A C45A 110.8(12) . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 119.9(14) . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 121.3 . . ?
C47A C48A C49A 117.3(19) . . ?
C49A C48A H48A 121.3 . . ?
C48A C49A H49A 125.5 . . ?
C48A C49A C50A 109(2) . . ?
C50A C49A H49A 125.5 . . ?
C49A C50A H50A 114.1 . . ?
C51A C50A C49A 132(2) . . ?
C51A C50A H50A 114.1 . . ?
C46A C51A C50A 106.6(14) . . ?
C46A C51A C52A 121.4(14) . . ?
C50A C51A C52A 131.5(15) . . ?
C51A C52A H52C 107.9 . . ?
C51A C52A H52D 107.9 . . ?
H52C C52A H52D 107.2 . . ?
C53A C52A C51A 117.7(12) . . ?
C53A C52A H52C 107.9 . . ?
C53A C52A H52D 107.9 . . ?
C52A C53A H53C 105.4 . . ?
C52A C53A H53D 105.4 . . ?
C52A C53A C54A 127.6(12) . . ?
H53C C53A H53D 106.0 . . ?
C54A C53A H53C 105.4 . . ?
C54A C53A H53D 105.4 . . ?
C55A C54A C53A 122.7(16) . . ?
C59A C54A C53A 120.8(12) . . ?
C59A C54A C55A 115.9(16) . . ?
C54A C55A H55A 118.3 . . ?
C56A C55A C54A 123(2) . . ?
C56A C55A H55A 118.3 . . ?
C55A C56A H56A 118.5 . . ?
C55A C56A C57A 123.0(19) . . ?
C57A C56A H56A 118.5 . . ?
C56A C57A H57A 124.9 . . ?
C58A C57A C56A 110.3(15) . . ?
C58A C57A H57A 124.9 . . ?
C57A C58A H58A 116.0 . . ?
C57A C58A C59A 128.0(17) . . ?
C59A C58A H58A 116.0 . . ?
C54A C59A C45A 119.3(16) . . ?
C54A C59A C58A 119.3(15) . . ?
C58A C59A C45A 121.2(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
