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

####################################################################### 
# 
# 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 2027357'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H57 Cl2 Co N3 O4'
_chemical_formula_sum            'C56 H57 Cl2 Co N3 O4'
_chemical_formula_weight         965.87
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Cl Co O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.2177(2)
_cell_length_b                   16.0747(2)
_cell_length_c                   25.6600(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6430(10)
_cell_angle_gamma                90
_cell_volume                     4982.29(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14298
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.0910
_cell_measurement_theta_min      3.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.590
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -35.00   0.50    0.23    --  -47.20 -45.00 -85.00  166
  2  ω    -60.00  24.00   0.50    0.23    --  -47.20  45.00  64.00  168
  3  ω     57.00  83.00   0.50    0.23    --   47.20  45.00  64.00   52
  4  ω     -5.00  25.00   0.50    0.23    --   47.20 -45.00 -85.00   60
  5  ω    -71.00 -45.00   0.50    0.60    --  -99.00  45.00  64.00   52
  6  ω   -121.00 -90.00   0.50    0.60    --  -99.00 -45.00 -85.00   62
  7  ω    106.00 131.00   0.50    0.60    --  103.25  45.00  64.00   50
  8  ω     37.00 114.00   0.50    0.60    --  103.25 -45.00 -85.00  154
  9  ω     26.00  89.00   0.50    0.23    --   47.20-125.00-180.00  126
 10  ω   -103.00 -48.00   0.50    0.60    --  -99.00  15.00 -90.00  110
 11  ω   -115.00 -27.00   0.50    0.60    --  -99.00  61.00 -90.00  176
 12  ω   -107.00 -27.00   0.50    0.60    --  -99.00  45.00 -90.00  160
 13  ω   -109.00 -28.00   0.50    0.60    --  -99.00  30.00-120.00  162
 14  ω     52.00 125.00   0.50    0.60    --  103.25 -77.00-180.00  146
 15  ω     92.00 150.00   0.50    0.60    --  103.25  45.00  30.00  116
 16  ω     91.00 169.00   0.50    0.60    --  103.25  45.00 -60.00  156
 17  ω     92.00 168.00   0.50    0.60    --  103.25  30.00  60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0992228000
_diffrn_orient_matrix_UB_12      -0.0528059000
_diffrn_orient_matrix_UB_13      0.0111223000
_diffrn_orient_matrix_UB_21      0.0382668000
_diffrn_orient_matrix_UB_22      0.0094580000
_diffrn_orient_matrix_UB_23      0.0596879000
_diffrn_orient_matrix_UB_31      -0.0705543000
_diffrn_orient_matrix_UB_32      0.0793577000
_diffrn_orient_matrix_UB_33      0.0002682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8088
_reflns_number_total             9876
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.025
_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)+(0.0690P)²+5.1050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1419
_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:
 C26(H26), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C6(H6), C44(H44), C35(H35), C4(H4), C47(H47), C43(H43),
 C39(H39), C38(H38), C46(H46), C36(H36), C31(H31), C32(H32), C5(H5), C13(H13),
 C55(H55), C28(H28), C12(H12), C50(H50), C14(H14), C29(H29), C54(H54), C51(H51)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C56(H56a,H56b,H56c), C9(H9a,H9b,H9c), C40(H40a,H40b,H40c),
 C48(H48a,H48b,H48c), C19(H19a,H19b,H19c), C33(H33a,H33b,H33c), C53(H53a,H53b,
 H53c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48358(4) 0.52812(3) 0.27611(2) 0.02822(12) Uani 1 1 d . . . . .
Cl2 Cl 0.32741(6) 0.57337(4) 0.22660(2) 0.03454(16) Uani 1 1 d . . . . .
Cl1 Cl 0.61464(6) 0.62611(5) 0.29711(3) 0.04208(18) Uani 1 1 d . . . . .
O3 O 0.1890(2) 0.63772(15) 0.67747(8) 0.0487(6) Uani 1 1 d . . . . .
N2 N 0.50134(18) 0.40712(13) 0.29839(8) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.42980(18) 0.52437(13) 0.35682(8) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.5424(2) 0.46227(14) 0.20696(9) 0.0321(5) Uani 1 1 d . . . . .
O2 O -0.12336(19) 0.81933(15) 0.26475(9) 0.0508(6) Uani 1 1 d . . . . .
O1 O 0.0630(2) 0.29005(15) 0.45010(11) 0.0629(7) Uani 1 1 d . . . . .
O4 O -0.0764(2) 0.9495(2) 0.38660(13) 0.0750(9) Uani 1 1 d . . . . .
C3 C 0.4707(2) 0.38251(17) 0.34399(10) 0.0302(6) Uani 1 1 d . . . . .
C22 C 0.4504(2) 0.69488(17) 0.45588(10) 0.0308(6) Uani 1 1 d . . . . .
H22 H 0.503835 0.720174 0.480446 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4828(2) 0.63121(16) 0.42468(10) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.4362(2) 0.45150(16) 0.37726(10) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.5369(2) 0.35115(17) 0.26585(10) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.2640(2) 0.68616(16) 0.41342(10) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.191701 0.706055 0.408747 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3418(2) 0.72208(16) 0.45179(10) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.4006(2) 0.59313(16) 0.38805(10) 0.0276(5) Uani 1 1 d . . . . .
C25 C 0.2909(2) 0.62097(16) 0.38153(10) 0.0286(5) Uani 1 1 d . . . . .
C26 C 0.1988(2) 0.57646(17) 0.34508(10) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.231260 0.556467 0.314721 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1062(2) 0.63685(17) 0.32383(10) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.5527(2) 0.50084(18) 0.15725(10) 0.0334(6) Uani 1 1 d . . . . .
C41 C 0.3060(2) 0.78336(17) 0.49134(10) 0.0316(6) Uani 1 1 d . . . . .
H41 H 0.367267 0.822355 0.501257 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5427(3) 0.26745(17) 0.27844(11) 0.0369(6) Uani 1 1 d . . . . .
H6 H 0.569134 0.229281 0.256119 0.044 Uiso 1 1 calc R . . . .
C42 C 0.2832(2) 0.73993(17) 0.54156(11) 0.0321(6) Uani 1 1 d . . . . .
C44 C 0.2437(3) 0.61764(19) 0.59102(11) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.238933 0.560044 0.593260 0.047 Uiso 1 1 calc R . . . .
C35 C 0.1239(3) 0.69253(19) 0.28392(11) 0.0373(6) Uani 1 1 d . . . . .
H35 H 0.188999 0.688865 0.269387 0.045 Uiso 1 1 calc R . . . .
C49 C 0.2052(2) 0.83403(17) 0.46682(10) 0.0327(6) Uani 1 1 d . . . . .
C8 C 0.5632(2) 0.38506(17) 0.21500(11) 0.0332(6) Uani 1 1 d . . . . .
C4 C 0.4719(3) 0.29946(17) 0.35800(11) 0.0364(6) Uani 1 1 d . . . . .
H4 H 0.448543 0.282870 0.389258 0.044 Uiso 1 1 calc R . . . .
C47 C 0.2628(3) 0.78858(19) 0.58456(11) 0.0390(7) Uani 1 1 d . . . . .
H47 H 0.270013 0.846082 0.582917 0.047 Uiso 1 1 calc R . . . .
C43 C 0.2744(3) 0.65448(18) 0.54636(11) 0.0360(6) Uani 1 1 d . . . . .
H43 H 0.289385 0.620700 0.518879 0.043 Uiso 1 1 calc R . . . .
C45 C 0.2202(3) 0.6671(2) 0.63224(11) 0.0387(7) Uani 1 1 d . . . . .
C27 C 0.1610(2) 0.50023(18) 0.37251(11) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.4143(3) 0.42925(19) 0.43139(11) 0.0377(6) Uani 1 1 d . . . . .
H1A H 0.396727 0.478698 0.449412 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.478963 0.403607 0.450699 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.353195 0.391183 0.428779 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.0069(3) 0.64347(18) 0.34323(11) 0.0363(6) Uani 1 1 d . . . . .
H39 H -0.007663 0.606465 0.369177 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6481(3) 0.54601(19) 0.15290(12) 0.0385(7) Uani 1 1 d . . . . .
C38 C -0.0722(2) 0.70372(19) 0.32527(12) 0.0392(7) Uani 1 1 d . . . . .
H38 H -0.137962 0.707050 0.339318 0.047 Uiso 1 1 calc R . . . .
C46 C 0.2324(3) 0.7531(2) 0.62905(12) 0.0420(7) Uani 1 1 d . . . . .
H46 H 0.219978 0.786628 0.657102 0.050 Uiso 1 1 calc R . . . .
C36 C 0.0467(3) 0.75295(19) 0.26555(12) 0.0394(7) Uani 1 1 d . . . . .
H36 H 0.060674 0.789754 0.239373 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1176(3) 0.35216(19) 0.37118(13) 0.0433(7) Uani 1 1 d . . . . .
H31 H 0.111557 0.301726 0.353225 0.052 Uiso 1 1 calc R . . . .
C32 C 0.1499(3) 0.42444(19) 0.34662(12) 0.0395(7) Uani 1 1 d . . . . .
H32 H 0.164257 0.421234 0.312091 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4637(3) 0.49523(19) 0.11598(11) 0.0382(7) Uani 1 1 d . . . . .
C56 C 0.6015(2) 0.6017(2) 0.43232(11) 0.0387(7) Uani 1 1 d . . . . .
H56A H 0.646518 0.639189 0.455510 0.058 Uiso 1 1 calc GR . . . .
H56B H 0.627568 0.600231 0.398862 0.058 Uiso 1 1 calc GR . . . .
H56C H 0.605761 0.546965 0.447438 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.5085(3) 0.24147(18) 0.32474(12) 0.0411(7) Uani 1 1 d . . . . .
H5 H 0.510016 0.185286 0.333482 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5632(3) 0.5869(2) 0.06563(12) 0.0476(8) Uani 1 1 d . . . . .
H13 H 0.565926 0.617377 0.035030 0.057 Uiso 1 1 calc R . . . .
C55 C 0.2165(3) 0.9054(2) 0.43879(12) 0.0415(7) Uani 1 1 d . . . . .
H55 H 0.286835 0.926677 0.437677 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1371(3) 0.5021(2) 0.42421(12) 0.0399(7) Uani 1 1 d . . . . .
H28 H 0.143529 0.552243 0.442542 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6506(3) 0.5900(2) 0.10598(13) 0.0462(8) Uani 1 1 d . . . . .
H12 H 0.712541 0.621687 0.102094 0.055 Uiso 1 1 calc R . . . .
C37 C -0.0513(3) 0.75833(19) 0.28629(12) 0.0389(7) Uani 1 1 d . . . . .
C50 C 0.0978(3) 0.8046(2) 0.46822(12) 0.0419(7) Uani 1 1 d . . . . .
H50 H 0.087924 0.757036 0.487641 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4726(3) 0.5399(2) 0.06997(12) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.415210 0.537360 0.041763 0.055 Uiso 1 1 calc R . . . .
C29 C 0.1044(3) 0.4321(2) 0.44876(13) 0.0470(8) Uani 1 1 d . . . . .
H29 H 0.088830 0.435424 0.483083 0.056 Uiso 1 1 calc R . . . .
C16 C 0.3615(3) 0.4444(2) 0.11887(12) 0.0477(8) Uani 1 1 d . . . . .
H16A H 0.363174 0.425375 0.154850 0.057 Uiso 1 1 calc R . . . .
H16B H 0.297174 0.479998 0.110312 0.057 Uiso 1 1 calc R . . . .
C30 C 0.0948(3) 0.3568(2) 0.42219(14) 0.0471(8) Uani 1 1 d . . . . .
C9 C 0.6102(3) 0.3274(2) 0.17841(13) 0.0518(9) Uani 1 1 d . . . . .
H9A H 0.559146 0.282701 0.168618 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.679152 0.305226 0.195705 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.622449 0.357266 0.147407 0.078 Uiso 1 1 calc GR . . . .
C54 C 0.1239(3) 0.9469(2) 0.41176(14) 0.0499(8) Uani 1 1 d . . . . .
H54 H 0.132994 0.995610 0.393327 0.060 Uiso 1 1 calc R . . . .
C40 C -0.2232(3) 0.8289(2) 0.28566(15) 0.0507(8) Uani 1 1 d . . . . .
H40A H -0.263870 0.875242 0.268955 0.076 Uiso 1 1 calc GR . . . .
H40B H -0.206805 0.838751 0.322922 0.076 Uiso 1 1 calc GR . . . .
H40C H -0.266759 0.779215 0.279325 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.0064(3) 0.8445(2) 0.44149(14) 0.0488(8) Uani 1 1 d . . . . .
H51 H -0.064178 0.823800 0.442846 0.059 Uiso 1 1 calc R . . . .
C52 C 0.0202(3) 0.9151(2) 0.41271(14) 0.0521(8) Uani 1 1 d . . . . .
C18 C 0.7451(3) 0.5430(2) 0.19641(13) 0.0493(8) Uani 1 1 d . . . . .
H18A H 0.785969 0.492182 0.192662 0.059 Uiso 1 1 calc R . . . .
H18B H 0.717041 0.539874 0.229756 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1538(3) 0.5531(2) 0.67734(14) 0.0540(9) Uani 1 1 d . . . . .
H48A H 0.097759 0.543537 0.647508 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.124258 0.541617 0.709199 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.215819 0.517210 0.675241 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.8247(4) 0.6149(3) 0.19900(16) 0.0679(11) Uani 1 1 d . . . . .
H19A H 0.856087 0.617426 0.166921 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.882674 0.607343 0.228287 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.786000 0.665789 0.203453 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.0568(4) 0.2122(2) 0.42467(18) 0.0677(12) Uani 1 1 d . . . . .
H33A H 0.004339 0.215160 0.392856 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.033452 0.170769 0.447583 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.128266 0.197729 0.416219 0.102 Uiso 1 1 calc GR . . . .
C53 C -0.0646(4) 1.0127(3) 0.3489(2) 0.099(2) Uani 1 1 d . . . . .
H53A H -0.021450 0.991727 0.323486 0.149 Uiso 1 1 calc GR . . . .
H53B H -0.028037 1.059994 0.366534 0.149 Uiso 1 1 calc GR . . . .
H53C H -0.136431 1.028906 0.331397 0.149 Uiso 1 1 calc GR . . . .
C17 C 0.3482(5) 0.3703(3) 0.0829(2) 0.0946(18) Uani 1 1 d . . . . .
H17A H 0.330474 0.388706 0.047032 0.142 Uiso 1 1 calc GR . . . .
H17B H 0.289608 0.335638 0.091618 0.142 Uiso 1 1 calc GR . . . .
H17C H 0.416042 0.339224 0.087054 0.142 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 2.2484(8) . ?
Co1 Cl1 2.2529(8) . ?
Co1 N2 2.030(2) . ?
Co1 N1 2.266(2) . ?
Co1 N3 2.274(2) . ?
O3 C45 1.360(3) . ?
O3 C48 1.426(4) . ?
N2 C3 1.341(3) . ?
N2 C7 1.343(3) . ?
N1 C2 1.281(3) . ?
N1 C20 1.441(3) . ?
N3 C10 1.441(3) . ?
N3 C8 1.277(4) . ?
O2 C37 1.377(4) . ?
O2 C40 1.413(4) . ?
O1 C30 1.378(4) . ?
O1 C33 1.407(4) . ?
O4 C52 1.381(4) . ?
O4 C53 1.424(5) . ?
C3 C2 1.498(4) . ?
C3 C4 1.382(4) . ?
C22 C21 1.393(4) . ?
C22 C23 1.387(4) . ?
C21 C20 1.408(4) . ?
C21 C56 1.510(4) . ?
C2 C1 1.497(4) . ?
C7 C6 1.383(4) . ?
C7 C8 1.493(4) . ?
C24 C23 1.387(4) . ?
C24 C25 1.399(4) . ?
C23 C41 1.524(4) . ?
C20 C25 1.400(4) . ?
C25 C26 1.529(4) . ?
C26 C34 1.528(4) . ?
C26 C27 1.519(4) . ?
C34 C35 1.401(4) . ?
C34 C39 1.382(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.402(4) . ?
C41 C42 1.528(4) . ?
C41 C49 1.530(4) . ?
C6 C5 1.382(4) . ?
C42 C47 1.405(4) . ?
C42 C43 1.385(4) . ?
C44 C43 1.390(4) . ?
C44 C45 1.387(4) . ?
C35 C36 1.386(4) . ?
C49 C55 1.372(4) . ?
C49 C50 1.401(4) . ?
C8 C9 1.494(4) . ?
C4 C5 1.382(4) . ?
C47 C46 1.376(4) . ?
C45 C46 1.394(5) . ?
C27 C32 1.385(4) . ?
C27 C28 1.401(4) . ?
C39 C38 1.397(4) . ?
C11 C12 1.400(4) . ?
C11 C18 1.502(5) . ?
C38 C37 1.383(4) . ?
C36 C37 1.384(4) . ?
C31 C32 1.407(4) . ?
C31 C30 1.380(5) . ?
C15 C14 1.400(4) . ?
C15 C16 1.504(5) . ?
C13 C12 1.373(5) . ?
C13 C14 1.358(5) . ?
C55 C54 1.403(5) . ?
C28 C29 1.378(4) . ?
C50 C51 1.377(5) . ?
C29 C30 1.386(5) . ?
C16 C17 1.501(5) . ?
C54 C52 1.370(5) . ?
C51 C52 1.379(5) . ?
C18 C19 1.504(5) . ?

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 114.92(3) . . ?
Cl2 Co1 N1 100.78(6) . . ?
Cl2 Co1 N3 92.90(6) . . ?
Cl1 Co1 N1 95.35(6) . . ?
Cl1 Co1 N3 102.44(7) . . ?
N2 Co1 Cl2 120.99(7) . . ?
N2 Co1 Cl1 124.09(7) . . ?
N2 Co1 N1 75.55(8) . . ?
N2 Co1 N3 74.97(8) . . ?
N1 Co1 N3 150.47(8) . . ?
C45 O3 C48 116.9(3) . . ?
C3 N2 Co1 119.76(18) . . ?
C3 N2 C7 120.2(2) . . ?
C7 N2 Co1 119.85(17) . . ?
C2 N1 Co1 112.96(17) . . ?
C2 N1 C20 118.6(2) . . ?
C20 N1 Co1 128.15(16) . . ?
C10 N3 Co1 124.78(17) . . ?
C8 N3 Co1 113.88(18) . . ?
C8 N3 C10 121.3(2) . . ?
C37 O2 C40 117.5(2) . . ?
C30 O1 C33 116.8(3) . . ?
C52 O4 C53 116.6(3) . . ?
N2 C3 C2 114.7(2) . . ?
N2 C3 C4 121.2(2) . . ?
C4 C3 C2 124.1(2) . . ?
C23 C22 C21 122.6(3) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 C56 120.4(2) . . ?
C20 C21 C56 121.6(2) . . ?
N1 C2 C3 116.7(2) . . ?
N1 C2 C1 126.1(2) . . ?
C1 C2 C3 117.2(2) . . ?
N2 C7 C6 121.1(2) . . ?
N2 C7 C8 115.5(2) . . ?
C6 C7 C8 123.3(2) . . ?
C23 C24 C25 122.1(2) . . ?
C22 C23 C24 117.9(2) . . ?
C22 C23 C41 121.3(2) . . ?
C24 C23 C41 120.5(2) . . ?
C21 C20 N1 119.6(2) . . ?
C25 C20 N1 119.4(2) . . ?
C25 C20 C21 121.0(2) . . ?
C24 C25 C20 118.3(2) . . ?
C24 C25 C26 119.5(2) . . ?
C20 C25 C26 121.8(2) . . ?
C34 C26 C25 111.0(2) . . ?
C27 C26 C25 109.9(2) . . ?
C27 C26 C34 114.7(2) . . ?
C35 C34 C26 118.7(2) . . ?
C39 C34 C26 124.3(2) . . ?
C39 C34 C35 117.0(3) . . ?
C11 C10 N3 118.7(3) . . ?
C11 C10 C15 122.5(3) . . ?
C15 C10 N3 118.7(3) . . ?
C23 C41 C42 111.9(2) . . ?
C23 C41 C49 111.3(2) . . ?
C42 C41 C49 110.6(2) . . ?
C5 C6 C7 118.9(3) . . ?
C47 C42 C41 119.0(2) . . ?
C43 C42 C41 123.7(2) . . ?
C43 C42 C47 117.2(3) . . ?
C45 C44 C43 119.7(3) . . ?
C36 C35 C34 121.6(3) . . ?
C55 C49 C41 121.5(3) . . ?
C55 C49 C50 117.6(3) . . ?
C50 C49 C41 120.6(3) . . ?
N3 C8 C7 115.6(2) . . ?
N3 C8 C9 125.9(3) . . ?
C7 C8 C9 118.4(2) . . ?
C3 C4 C5 118.9(3) . . ?
C46 C47 C42 121.5(3) . . ?
C42 C43 C44 122.0(3) . . ?
O3 C45 C44 124.6(3) . . ?
O3 C45 C46 116.2(3) . . ?
C44 C45 C46 119.2(3) . . ?
C32 C27 C26 120.1(3) . . ?
C32 C27 C28 117.0(3) . . ?
C28 C27 C26 122.8(3) . . ?
C34 C39 C38 122.4(3) . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C18 120.0(3) . . ?
C12 C11 C18 122.6(3) . . ?
C37 C38 C39 119.0(3) . . ?
C47 C46 C45 120.3(3) . . ?
C37 C36 C35 119.8(3) . . ?
C30 C31 C32 119.4(3) . . ?
C27 C32 C31 121.7(3) . . ?
C10 C15 C16 123.6(3) . . ?
C14 C15 C10 117.0(3) . . ?
C14 C15 C16 119.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C14 C13 C12 120.6(3) . . ?
C49 C55 C54 121.4(3) . . ?
C29 C28 C27 122.1(3) . . ?
C13 C12 C11 121.1(3) . . ?
O2 C37 C38 124.5(3) . . ?
O2 C37 C36 115.3(3) . . ?
C38 C37 C36 120.2(3) . . ?
C51 C50 C49 121.5(3) . . ?
C13 C14 C15 121.5(3) . . ?
C28 C29 C30 119.8(3) . . ?
C17 C16 C15 114.5(3) . . ?
O1 C30 C31 124.3(3) . . ?
O1 C30 C29 115.7(3) . . ?
C31 C30 C29 119.9(3) . . ?
C52 C54 C55 119.5(3) . . ?
C50 C51 C52 119.7(3) . . ?
C54 C52 O4 124.6(3) . . ?
C54 C52 C51 120.2(3) . . ?
C51 C52 O4 115.2(3) . . ?
C11 C18 C19 116.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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 2027358'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C55 H55 Cl2 Co N3 O4'
_chemical_formula_sum            'C55 H55 Cl2 Co N3 O4'
_chemical_formula_weight         951.91
_chemical_oxdiff_usercomment     'C H N Coi Cl O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41037 3.56694 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.3277(3)
_cell_length_b                   15.5549(4)
_cell_length_c                   26.3520(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.564(2)
_cell_angle_gamma                90
_cell_volume                     4996.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12571
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      73.2680
_cell_measurement_theta_min      3.2770
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2652
_exptl_crystal_description       needle
_exptl_crystal_F_000             1994.5887
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38554
_diffrn_reflns_theta_full        75.7663
_diffrn_reflns_theta_max         75.77
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9605
_diffrn_measured_fraction_theta_max 0.9605
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -85.00   0.50    0.44    --  -46.95-122.00  63.00   66
  2  ω    -70.00 -37.00   0.50    0.44    --  -46.95 122.00 144.00   66
  3  ω    -86.00 -61.00   0.50    0.44    --  -46.95-151.00 -98.00   50
  4  ω     17.00  92.00   0.50    0.44    --   46.95-122.00  63.00  150
  5  ω     46.00  71.00   0.50    0.44    --   46.95-151.00 -98.00   50
  6  ω   -145.00-120.00   0.50    1.50    --  -99.00-122.00  63.00   50
  7  ω   -105.00 -80.00   0.50    1.50    --  -99.00 151.00 -54.00   50
  8  ω     31.00 131.00   0.50    1.50    --  103.25-151.00 -98.00  200
  9  ω    100.00 168.00   0.50    1.50    --  103.25 122.00 144.00  136
 10  ω     72.00 107.00   0.50    1.50    --  103.25-122.00  63.00   70
 11  ω   -118.00 -80.00   0.50    0.44    --  -46.95-125.00 120.00   76
 12  ω   -119.00 -56.00   0.50    0.44    --  -46.95 -77.00  90.00  126
 13  ω     35.00 115.00   0.50    0.44    --   46.95  38.00-120.00  160
 14  ω   -168.00-109.00   0.50    1.50    --  -99.00 -30.00  60.00  118
 15  ω    -93.00 -32.00   0.50    1.50    --  -99.00  45.00   0.00  122
 16  ω     35.00  70.00   0.50    1.50    --  103.25 -94.00 150.00   70
 17  ω     31.00 109.00   0.50    1.50    --  103.25 -94.00  60.00  156
 18  ω     35.00 108.00   0.50    1.50    --  103.25 -94.00 -90.00  146
 19  ω    100.00 168.00   0.50    1.50    --  103.25  45.00  90.00  136
 20  ω     32.00 103.00   0.50    1.50    --  103.25 -94.00-120.00  142
 21  ω     92.00 156.00   0.50    1.50    --  103.25  45.00-120.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0877898000
_diffrn_orient_matrix_UB_12      -0.0232591000
_diffrn_orient_matrix_UB_13      0.0336505000
_diffrn_orient_matrix_UB_21      -0.0304558000
_diffrn_orient_matrix_UB_22      0.0957042000
_diffrn_orient_matrix_UB_23      0.0029871000
_diffrn_orient_matrix_UB_31      -0.0856833000
_diffrn_orient_matrix_UB_32      -0.0102512000
_diffrn_orient_matrix_UB_33      -0.0485172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                7938
_reflns_number_total             9991
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.1040
_refine_diff_density_min         -0.4580
_refine_diff_density_rms         0.0755
_refine_ls_d_res_high            0.7953
_refine_ls_d_res_low             13.3563
_refine_ls_goodness_of_fit_ref   1.2723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.2723
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1733
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C24(H24), C22(H22), C28(H28), C29(H29), C31(H31),
 C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C46(H46), C44(H44),
  C43(H43), C54(H54), C53(H53), C51(H51), C50(H50), C6(H6), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C17(H17a,H17b,
 H17c), C9(H9a,H9b,H9c), C16(H16a,H16b,H16c), C48(H48a,H48b,H48c), C33(H33a,
 H33b,H33c), C40(H40a,H40b,H40c), C55(H55a,H55b,H55c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Co1 Co 0.51420(3) 0.52050(3) 0.718832(15) 0.03023(13) Uani 1.000000 .
Cl1 Cl 0.67062(5) 0.55247(5) 0.76992(2) 0.04231(17) Uani 1.000000 .
Cl2 Cl 0.40308(6) 0.63112(5) 0.69408(3) 0.0515(2) Uani 1.000000 .
N2 N 0.48981(17) 0.39498(14) 0.69765(8) 0.0357(5) Uani 1.000000 .
N1 N 0.57528(17) 0.50985(15) 0.64131(8) 0.0337(4) Uani 1.000000 .
N3 N 0.43884(18) 0.45839(15) 0.78388(8) 0.0364(5) Uani 1.000000 .
O2 O 0.8151(2) 0.67217(18) 0.32781(8) 0.0634(6) Uani 1.000000 .
O4 O 1.13441(19) 0.79362(17) 0.74076(11) 0.0682(7) Uani 1.000000 .
O3 O 1.0731(2) 0.9560(2) 0.63379(13) 0.0844(9) Uani 1.000000 .
O1 O 0.9357(3) 0.26173(19) 0.54681(13) 0.0826(8) Uani 1.000000 .
C20 C 0.6084(2) 0.58010(18) 0.61140(9) 0.0350(5) Uani 1.000000 .
C23 C 0.6721(2) 0.71749(18) 0.55395(10) 0.0369(6) Uani 1.000000 .
C22 C 0.5637(2) 0.68963(18) 0.54785(10) 0.0376(6) Uani 1.000000 .
C10 C 0.4231(2) 0.49908(19) 0.83106(10) 0.0379(6) Uani 1.000000 .
C3 C 0.5224(2) 0.36718(18) 0.65414(10) 0.0363(5) Uani 1.000000 .
C21 C 0.5300(2) 0.62116(19) 0.57577(10) 0.0379(6) Uani 1.000000 .
C7 C 0.4487(2) 0.34005(18) 0.72875(10) 0.0383(6) Uani 1.000000 .
C25 C 0.7184(2) 0.60682(18) 0.61902(10) 0.0355(5) Uani 1.000000 .
C27 C 0.9000(2) 0.61513(19) 0.67732(11) 0.0391(6) Uani 1.000000 .
C41 C 0.7071(2) 0.78777(19) 0.51928(10) 0.0391(6) Uani 1.000000 .
C26 C 0.8059(2) 0.55699(19) 0.65437(10) 0.0388(6) Uani 1.000000 .
C8 C 0.4190(2) 0.37789(18) 0.77679(11) 0.0406(6) Uani 1.000000 .
C24 C 0.7472(2) 0.67570(18) 0.59002(10) 0.0376(6) Uani 1.000000 .
C2 C 0.5639(2) 0.43444(19) 0.62181(10) 0.0380(6) Uani 1.000000 .
C42 C 0.7288(2) 0.75158(19) 0.46753(10) 0.0411(6) Uani 1.000000 .
C15 C 0.3337(2) 0.5537(2) 0.83188(11) 0.0414(6) Uani 1.000000 .
C14 C 0.3244(2) 0.5973(2) 0.87719(11) 0.0440(6) Uani 1.000000 .
C49 C 0.8056(2) 0.83779(18) 0.54622(10) 0.0387(6) Uani 1.000000 .
C13 C 0.3997(2) 0.5876(2) 0.92128(11) 0.0453(7) Uani 1.000000 .
C32 C 0.8862(2) 0.6681(2) 0.71849(11) 0.0461(7) Uani 1.000000 .
C11 C 0.5023(2) 0.4881(2) 0.87464(11) 0.0423(6) Uani 1.000000 .
C6 C 0.4386(3) 0.25333(19) 0.71716(12) 0.0465(7) Uani 1.000000 .
C4 C 0.5157(2) 0.28079(19) 0.64091(12) 0.0446(6) Uani 1.000000 .
C12 C 0.4881(2) 0.5332(2) 0.91915(11) 0.0439(6) Uani 1.000000 .
C1 C 0.5868(3) 0.4097(2) 0.56970(11) 0.0471(7) Uani 1.000000 .
C5 C 0.4733(3) 0.22362(19) 0.67301(12) 0.0479(7) Uani 1.000000 .
C34 C 0.8407(2) 0.4778(2) 0.62660(13) 0.0470(7) Uani 1.000000 .
C45 C 0.7866(2) 0.6941(2) 0.37444(11) 0.0499(7) Uani 1.000000 .
C43 C 0.7406(3) 0.6651(2) 0.45793(11) 0.0467(7) Uani 1.000000 .
C50 C 0.7894(2) 0.9044(2) 0.57872(12) 0.0457(6) Uani 1.000000 .
C30 C 1.0618(2) 0.7333(2) 0.71830(13) 0.0495(7) Uani 1.000000 .
C28 C 0.9987(2) 0.6219(2) 0.65808(12) 0.0464(7) Uani 1.000000 .
C44 C 0.7694(3) 0.6359(2) 0.41182(11) 0.0504(7) Uani 1.000000 .
C31 C 0.9649(3) 0.7264(2) 0.73868(13) 0.0515(7) Uani 1.000000 .
C47 C 0.7439(3) 0.8097(2) 0.42854(12) 0.0496(7) Uani 1.000000 .
C19 C 0.4118(2) 0.5911(2) 0.56581(11) 0.0475(7) Uani 1.000000 .
C29 C 1.0799(2) 0.6805(2) 0.67812(13) 0.0499(7) Uani 1.000000 .
C54 C 0.9132(2) 0.8141(2) 0.54251(13) 0.0511(7) Uani 1.000000 .
C46 C 0.7716(3) 0.7812(2) 0.38267(12) 0.0530(8) Uani 1.000000 .
C39 C 0.8522(3) 0.3989(2) 0.65062(14) 0.0522(7) Uani 1.000000 .
C18 C 0.5997(3) 0.4296(2) 0.87507(13) 0.0569(8) Uani 1.000000 .
C38 C 0.8833(3) 0.3238(2) 0.62442(15) 0.0588(8) Uani 1.000000 .
C17 C 0.3817(3) 0.6325(2) 0.97016(13) 0.0587(8) Uani 1.000000 .
C35 C 0.8629(3) 0.4806(2) 0.57585(14) 0.0561(8) Uani 1.000000 .
C9 C 0.3700(3) 0.3189(2) 0.81263(13) 0.0570(8) Uani 1.000000 .
C51 C 0.8763(3) 0.9457(2) 0.60838(14) 0.0532(8) Uani 1.000000 .
C16 C 0.2451(3) 0.5624(3) 0.78664(12) 0.0574(9) Uani 1.000000 .
C53 C 1.0001(3) 0.8550(3) 0.57193(15) 0.0613(9) Uani 1.000000 .
C52 C 0.9820(3) 0.9205(2) 0.60543(14) 0.0567(8) Uani 1.000000 .
C37 C 0.9039(3) 0.3311(3) 0.57560(15) 0.0637(9) Uani 1.000000 .
C48 C 0.8453(3) 0.5854(3) 0.32121(15) 0.0710(11) Uani 1.000000 .
C33 C 1.2288(3) 0.8111(3) 0.71696(19) 0.0718(11) Uani 1.000000 .
C36 C 0.8943(3) 0.4079(3) 0.55084(16) 0.0666(9) Uani 1.000000 .
C40 C 0.9489(4) 0.1830(3) 0.5707(2) 0.0835(13) Uani 1.000000 .
C55 C 1.0537(4) 1.0064(4) 0.6772(2) 0.0962(17) Uani 1.000000 .
H12 H 0.5398(2) 0.5264(2) 0.94839(11) 0.0527(8) Uiso 1.000000 R
H14 H 0.2654(2) 0.6343(2) 0.87782(11) 0.0528(8) Uiso 1.000000 R
H24 H 0.8196(2) 0.69441(18) 0.59504(10) 0.0451(7) Uiso 1.000000 R
H22 H 0.5119(2) 0.71770(18) 0.52431(10) 0.0451(7) Uiso 1.000000 R
H28 H 1.0111(2) 0.5865(2) 0.63110(12) 0.0557(8) Uiso 1.000000 R
H29 H 1.1453(2) 0.6840(2) 0.66462(13) 0.0598(9) Uiso 1.000000 R
H31 H 0.9531(3) 0.7612(2) 0.76603(13) 0.0618(9) Uiso 1.000000 R
H32 H 0.8218(2) 0.6639(2) 0.73278(11) 0.0553(8) Uiso 1.000000 R
H35 H 0.8564(3) 0.5327(2) 0.55838(14) 0.0673(10) Uiso 1.000000 R
H36 H 0.9087(3) 0.4120(3) 0.51726(16) 0.0800(11) Uiso 1.000000 R
H38 H 0.8891(3) 0.2708(2) 0.64087(15) 0.0706(10) Uiso 1.000000 R
H39 H 0.8396(3) 0.3941(2) 0.68444(14) 0.0626(9) Uiso 1.000000 R
H47 H 0.7352(3) 0.8683(2) 0.43371(12) 0.0596(8) Uiso 1.000000 R
H46 H 0.7804(3) 0.8206(2) 0.35702(12) 0.0636(9) Uiso 1.000000 R
H44 H 0.7770(3) 0.5773(2) 0.40628(11) 0.0604(9) Uiso 1.000000 R
H43 H 0.7290(3) 0.6254(2) 0.48293(11) 0.0561(8) Uiso 1.000000 R
H54 H 0.9265(2) 0.7704(2) 0.52011(13) 0.0613(9) Uiso 1.000000 R
H53 H 1.0716(3) 0.8386(3) 0.56926(15) 0.0735(11) Uiso 1.000000 R
H51 H 0.8631(3) 0.9902(2) 0.63019(14) 0.0638(9) Uiso 1.000000 R
H50 H 0.7182(2) 0.9221(2) 0.58081(12) 0.0548(8) Uiso 1.000000 R
H6 H 0.4089(3) 0.21573(19) 0.73885(12) 0.0558(8) Uiso 1.000000 R
H5 H 0.4681(3) 0.16545(19) 0.66483(12) 0.0574(8) Uiso 1.000000 R
H4 H 0.5393(2) 0.26167(19) 0.61096(12) 0.0535(8) Uiso 1.000000 R
H41 H 0.6459(2) 0.82835(19) 0.51217(10) 0.0469(7) Uiso 1.000000 R
H26 H 0.7710(2) 0.53599(19) 0.68305(10) 0.0465(7) Uiso 1.000000 R
H1a H 0.5208(5) 0.3884(15) 0.5497(3) 0.0706(10) Uiso 1.000000 GR
H1b H 0.6124(19) 0.4590(4) 0.5531(4) 0.0706(10) Uiso 1.000000 GR
H1c H 0.6420(15) 0.3656(11) 0.57285(12) 0.0706(10) Uiso 1.000000 GR
H19a H 0.4079(3) 0.5366(8) 0.5486(8) 0.0713(11) Uiso 1.000000 GR
H19b H 0.3843(7) 0.5853(15) 0.59786(13) 0.0713(11) Uiso 1.000000 GR
H19c H 0.3684(4) 0.6325(8) 0.5447(8) 0.0713(11) Uiso 1.000000 GR
H18a H 0.5763(5) 0.3708(3) 0.8764(10) 0.0854(12) Uiso 1.000000 GR
H18b H 0.6319(13) 0.4387(13) 0.8445(5) 0.0854(12) Uiso 1.000000 GR
H18c H 0.6529(10) 0.4419(12) 0.9046(6) 0.0854(12) Uiso 1.000000 GR
H17a H 0.362(2) 0.6914(5) 0.9628(2) 0.0880(13) Uiso 1.000000 GR
H17b H 0.3238(16) 0.6043(11) 0.9844(6) 0.0880(13) Uiso 1.000000 GR
H17c H 0.4480(7) 0.6304(16) 0.9944(4) 0.0880(13) Uiso 1.000000 GR
H9a H 0.358(2) 0.3504(5) 0.8426(5) 0.0856(13) Uiso 1.000000 GR
H9b H 0.3016(11) 0.2966(14) 0.7956(4) 0.0856(13) Uiso 1.000000 GR
H9c H 0.4197(10) 0.2723(10) 0.8226(8) 0.0856(13) Uiso 1.000000 GR
H16a H 0.2775(3) 0.5747(19) 0.7565(2) 0.0861(13) Uiso 1.000000 GR
H16b H 0.2044(15) 0.5097(7) 0.7818(7) 0.0861(13) Uiso 1.000000 GR
H16c H 0.1967(14) 0.6084(12) 0.7926(5) 0.0861(13) Uiso 1.000000 GR
H48a H 0.871(3) 0.5792(5) 0.2888(6) 0.1065(16) Uiso 1.000000 GR
H48b H 0.9025(19) 0.5694(7) 0.3483(7) 0.1065(16) Uiso 1.000000 GR
H48c H 0.7827(7) 0.5489(4) 0.3220(12) 0.1065(16) Uiso 1.000000 GR
H33a H 1.2068(4) 0.819(2) 0.6808(3) 0.1078(17) Uiso 1.000000 GR
H33b H 1.2642(15) 0.8622(12) 0.7316(9) 0.1078(17) Uiso 1.000000 GR
H33c H 1.2788(12) 0.7636(9) 0.7225(11) 0.1078(17) Uiso 1.000000 GR
H40a H 0.970(3) 0.1413(6) 0.5472(5) 0.125(2) Uiso 1.000000 GR
H40b H 1.005(2) 0.1871(6) 0.6002(8) 0.125(2) Uiso 1.000000 GR
H40c H 0.8810(9) 0.1658(11) 0.5813(13) 0.125(2) Uiso 1.000000 GR
H55a H 1.009(3) 1.0554(14) 0.6656(2) 0.144(3) Uiso 1.000000 GR
H55b H 1.016(3) 0.9721(8) 0.6994(8) 0.144(3) Uiso 1.000000 GR
H55c H 1.1225(4) 1.025(2) 0.6957(9) 0.144(3) Uiso 1.000000 GR


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 2.2372(7) . ?
Co1 Cl2 2.2352(8) . ?
Co1 N2 2.041(2) . ?
Co1 N1 2.286(2) . ?
Co1 N3 2.282(2) . ?
N2 C3 1.342(3) . ?
N2 C7 1.335(3) . ?
N1 C20 1.442(3) . ?
N1 C2 1.280(4) . ?
N3 C10 1.434(4) . ?
N3 C8 1.284(4) . ?
O2 C45 1.370(4) . ?
O2 C48 1.418(5) . ?
O4 C30 1.369(4) . ?
O4 C33 1.428(4) . ?
O3 C52 1.369(4) . ?
O3 C55 1.436(6) . ?
O1 C37 1.408(5) . ?
O1 C40 1.375(5) . ?
C20 C21 1.398(4) . ?
C20 C25 1.404(3) . ?
C23 C22 1.391(4) . ?
C23 C41 1.527(4) . ?
C23 C24 1.386(4) . ?
C22 C21 1.392(4) . ?
C22 H22 0.9300 . ?
C10 C15 1.395(4) . ?
C10 C11 1.402(4) . ?
C3 C2 1.487(4) . ?
C3 C4 1.388(4) . ?
C21 C19 1.515(4) . ?
C7 C8 1.491(4) . ?
C7 C6 1.385(4) . ?
C25 C26 1.527(4) . ?
C25 C24 1.392(4) . ?
C27 C26 1.523(4) . ?
C27 C32 1.392(4) . ?
C27 C28 1.390(4) . ?
C41 C42 1.536(4) . ?
C41 C49 1.526(4) . ?
C41 H41 0.9800 . ?
C26 C34 1.526(4) . ?
C26 H26 0.9800 . ?
C8 C9 1.505(4) . ?
C24 H24 0.9300 . ?
C2 C1 1.493(4) . ?
C42 C43 1.380(4) . ?
C42 C47 1.402(4) . ?
C15 C14 1.392(4) . ?
C15 C16 1.498(4) . ?
C14 C13 1.383(4) . ?
C14 H14 0.9300 . ?
C49 C50 1.377(4) . ?
C49 C54 1.394(4) . ?
C13 C12 1.388(4) . ?
C13 C17 1.510(4) . ?
C32 C31 1.377(4) . ?
C32 H32 0.9300 . ?
C11 C12 1.400(4) . ?
C11 C18 1.505(4) . ?
C6 C5 1.378(4) . ?
C6 H6 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C5 H5 0.9300 . ?
C34 C39 1.379(5) . ?
C34 C35 1.405(5) . ?
C45 C44 1.378(5) . ?
C45 C46 1.389(5) . ?
C43 C44 1.392(4) . ?
C43 H43 0.9300 . ?
C50 C51 1.386(4) . ?
C50 H50 0.9300 . ?
C30 C31 1.384(4) . ?
C30 C29 1.384(5) . ?
C28 C29 1.398(4) . ?
C28 H28 0.9300 . ?
C44 H44 0.9300 . ?
C31 H31 0.9300 . ?
C47 C46 1.377(4) . ?
C47 H47 0.9300 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C29 H29 0.9300 . ?
C54 C53 1.381(5) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C39 C38 1.437(5) . ?
C39 H39 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C38 C37 1.353(5) . ?
C38 H38 0.9300 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9300 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C51 C52 1.374(4) . ?
C51 H51 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C53 C52 1.388(5) . ?
C53 H53 0.9300 . ?
C37 C36 1.358(6) . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C36 H36 0.9300 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C55 H55a 0.9600 . ?
C55 H55b 0.9600 . ?
C55 H55c 0.9600 . ?

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 116.13(3) . . ?
N2 Co1 Cl1 117.13(7) . . ?
N2 Co1 Cl2 126.71(7) . . ?
N1 Co1 Cl1 100.65(6) . . ?
N1 Co1 Cl2 93.68(6) . . ?
N1 Co1 N2 74.98(8) . . ?
N3 Co1 Cl1 93.03(6) . . ?
N3 Co1 Cl2 104.17(6) . . ?
N3 Co1 N2 74.96(8) . . ?
N3 Co1 N1 149.94(8) . . ?
C3 N2 Co1 119.43(18) . . ?
C7 N2 Co1 119.89(18) . . ?
C7 N2 C3 120.5(2) . . ?
C20 N1 Co1 126.27(16) . . ?
C2 N1 Co1 113.22(18) . . ?
C2 N1 C20 119.9(2) . . ?
C10 N3 Co1 125.96(17) . . ?
C8 N3 Co1 113.19(18) . . ?
C8 N3 C10 120.6(2) . . ?
C48 O2 C45 117.0(3) . . ?
C33 O4 C30 117.6(3) . . ?
C55 O3 C52 115.8(3) . . ?
C40 O1 C37 117.4(3) . . ?
C21 C20 N1 119.3(2) . . ?
C25 C20 N1 119.5(2) . . ?
C25 C20 C21 121.2(2) . . ?
C41 C23 C22 120.4(2) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C41 121.8(2) . . ?
C21 C22 C23 122.3(2) . . ?
H22 C22 C23 118.86(16) . . ?
H22 C22 C21 118.86(15) . . ?
C15 C10 N3 119.5(2) . . ?
C11 C10 N3 119.3(3) . . ?
C11 C10 C15 121.1(3) . . ?
C2 C3 N2 115.8(2) . . ?
C4 C3 N2 120.8(3) . . ?
C4 C3 C2 123.4(2) . . ?
C22 C21 C20 118.3(2) . . ?
C19 C21 C20 121.8(2) . . ?
C19 C21 C22 119.9(2) . . ?
C8 C7 N2 115.6(2) . . ?
C6 C7 N2 121.2(3) . . ?
C6 C7 C8 123.1(2) . . ?
C26 C25 C20 121.1(2) . . ?
C24 C25 C20 118.0(2) . . ?
C24 C25 C26 120.7(2) . . ?
C32 C27 C26 119.1(2) . . ?
C28 C27 C26 123.8(3) . . ?
C28 C27 C32 117.0(3) . . ?
C42 C41 C23 111.8(2) . . ?
C49 C41 C23 111.3(2) . . ?
C49 C41 C42 111.6(2) . . ?
H41 C41 C23 107.31(14) . . ?
H41 C41 C42 107.31(15) . . ?
H41 C41 C49 107.31(14) . . ?
C27 C26 C25 111.6(2) . . ?
C34 C26 C25 109.9(2) . . ?
C34 C26 C27 114.7(2) . . ?
H26 C26 C25 106.73(14) . . ?
H26 C26 C27 106.73(15) . . ?
H26 C26 C34 106.73(16) . . ?
C7 C8 N3 116.3(2) . . ?
C9 C8 N3 126.0(3) . . ?
C9 C8 C7 117.7(2) . . ?
C25 C24 C23 122.6(2) . . ?
H24 C24 C23 118.71(15) . . ?
H24 C24 C25 118.71(15) . . ?
C3 C2 N1 116.2(2) . . ?
C1 C2 N1 125.5(3) . . ?
C1 C2 C3 118.3(2) . . ?
C43 C42 C41 123.8(3) . . ?
C47 C42 C41 118.3(3) . . ?
C47 C42 C43 117.7(3) . . ?
C14 C15 C10 118.4(3) . . ?
C16 C15 C10 121.8(3) . . ?
C16 C15 C14 119.7(3) . . ?
C13 C14 C15 122.5(3) . . ?
H14 C14 C15 118.75(17) . . ?
H14 C14 C13 118.75(18) . . ?
C50 C49 C41 119.6(2) . . ?
C54 C49 C41 122.2(3) . . ?
C54 C49 C50 118.0(3) . . ?
C12 C13 C14 117.7(3) . . ?
C17 C13 C14 120.1(3) . . ?
C17 C13 C12 122.2(3) . . ?
C31 C32 C27 122.0(3) . . ?
H32 C32 C27 119.00(16) . . ?
H32 C32 C31 119.00(18) . . ?
C12 C11 C10 117.8(3) . . ?
C18 C11 C10 122.5(3) . . ?
C18 C11 C12 119.7(3) . . ?
C5 C6 C7 118.9(3) . . ?
H6 C6 C7 120.53(17) . . ?
H6 C6 C5 120.53(18) . . ?
C5 C4 C3 118.9(3) . . ?
H4 C4 C3 120.56(17) . . ?
H4 C4 C5 120.56(17) . . ?
C11 C12 C13 122.5(3) . . ?
H12 C12 C13 118.77(17) . . ?
H12 C12 C11 118.77(17) . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C4 C5 C6 119.6(3) . . ?
H5 C5 C6 120.20(18) . . ?
H5 C5 C4 120.20(17) . . ?
C39 C34 C26 121.0(3) . . ?
C35 C34 C26 122.7(3) . . ?
C35 C34 C39 116.3(3) . . ?
C44 C45 O2 124.4(3) . . ?
C46 C45 O2 116.1(3) . . ?
C46 C45 C44 119.5(3) . . ?
C44 C43 C42 121.7(3) . . ?
H43 C43 C42 119.13(16) . . ?
H43 C43 C44 119.1(2) . . ?
C51 C50 C49 121.9(3) . . ?
H50 C50 C49 119.07(16) . . ?
H50 C50 C51 119.07(18) . . ?
C31 C30 O4 115.6(3) . . ?
C29 C30 O4 124.5(3) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C28 C27 121.9(3) . . ?
H28 C28 C27 119.05(18) . . ?
H28 C28 C29 119.05(18) . . ?
C43 C44 C45 119.7(3) . . ?
H44 C44 C45 120.15(19) . . ?
H44 C44 C43 120.1(2) . . ?
C30 C31 C32 120.0(3) . . ?
H31 C31 C32 119.99(18) . . ?
H31 C31 C30 119.99(19) . . ?
C46 C47 C42 120.8(3) . . ?
H47 C47 C42 119.58(19) . . ?
H47 C47 C46 119.6(2) . . ?
H19a C19 C21 109.5 . . ?
H19b C19 C21 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C21 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C28 C29 C30 119.2(3) . . ?
H29 C29 C30 120.42(17) . . ?
H29 C29 C28 120.42(18) . . ?
C53 C54 C49 120.4(3) . . ?
H54 C54 C49 119.82(18) . . ?
H54 C54 C53 119.82(19) . . ?
C47 C46 C45 120.5(3) . . ?
H46 C46 C45 119.77(17) . . ?
H46 C46 C47 119.8(2) . . ?
C38 C39 C34 121.3(3) . . ?
H39 C39 C34 119.4(2) . . ?
H39 C39 C38 119.4(2) . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C37 C38 C39 119.3(3) . . ?
H38 C38 C39 120.3(2) . . ?
H38 C38 C37 120.3(2) . . ?
H17a C17 C13 109.5 . . ?
H17b C17 C13 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C13 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C36 C35 C34 122.2(3) . . ?
H35 C35 C34 118.88(19) . . ?
H35 C35 C36 118.9(2) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C52 C51 C50 119.7(3) . . ?
H51 C51 C50 120.15(18) . . ?
H51 C51 C52 120.1(2) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C52 C53 C54 120.7(3) . . ?
H53 C53 C54 119.65(19) . . ?
H53 C53 C52 119.65(18) . . ?
C51 C52 O3 124.2(3) . . ?
C53 C52 O3 116.5(3) . . ?
C53 C52 C51 119.3(3) . . ?
C38 C37 O1 123.7(4) . . ?
C36 C37 O1 115.2(3) . . ?
C36 C37 C38 121.0(4) . . ?
H48a C48 O2 109.5 . . ?
H48b C48 O2 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 O2 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H33a C33 O4 109.5 . . ?
H33b C33 O4 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 O4 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C37 C36 C35 119.8(4) . . ?
H36 C36 C35 120.1(2) . . ?
H36 C36 C37 120.1(2) . . ?
H40a C40 O1 109.5 . . ?
H40b C40 O1 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 O1 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H55a C55 O3 109.5 . . ?
H55b C55 O3 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 O3 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.422
#==END
