# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_CoBIPC_1
_database_code_depnum_ccdc_archive 'CCDC 1876629'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H41 Co N4 O3, Cl O4'
_chemical_formula_sum            'C38 H41 Cl Co N4 O7'
_chemical_formula_weight         760.16
_chemical_oxdiff_formula         'C37 H37 N4 O6 Cl Co'
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                   10.1338(7)
_cell_length_b                   28.115(2)
_cell_length_c                   12.8255(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.558(7)
_cell_angle_gamma                90
_cell_volume                     3520.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      70.4410
_cell_measurement_theta_min      3.9270
_exptl_absorpt_coefficient_mu    4.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.4342
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584.5880
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'H2O/CH3OH = 1/4'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30554
_diffrn_reflns_theta_full        75.6205
_diffrn_reflns_theta_max         75.62
_diffrn_reflns_theta_min         3.91
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9620
_diffrn_measured_fraction_theta_max 0.9612
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00 105.00   0.50   24.57    --   42.80  77.00-150.00   72
  2  ω     85.00 110.00   0.50   98.29    --   76.50 129.00-157.00   50
  3  ω     88.00 116.00   0.50   24.57    --   42.80 125.00 -90.00   56
  4  ω     64.00  89.00   0.50   24.57    --   42.80 141.00  15.00   50
  5  ω     81.00 106.00   0.50   98.29    --   76.50 141.00  15.00   50
  6  ω     15.00  65.00   0.50   24.57    --   42.80  77.00-150.00  100
  7  ω    -82.00 -55.00   0.50   24.57    --  -42.80 129.00-157.00   54
  8  ω     43.00  68.00   0.50   98.29    --   76.50-129.00 129.00   50
  9  ω     31.00  56.00   0.50   98.29    --   76.50-141.00 -43.00   50
 10  ω   -112.00 -87.00   0.50   24.57    --  -42.80-141.00 -43.00   50
 11  ω   -116.00 -71.00   0.50   24.57    --  -42.80-125.00 -30.00   90
 12  ω   -116.00 -72.00   0.50   24.57    --  -42.80-125.00-150.00   88
 13  ω   -115.00 -70.00   0.50   24.57    --  -42.80-125.00-180.00   90
 14  ω   -177.00 -81.00   0.50   98.29    -- -106.00-125.00   0.00  192
 15  ω   -127.00-101.00   0.50   98.29    -- -106.00-129.00 129.00   52
 16  ω   -131.00-105.00   0.50   98.29    -- -106.00 -37.00 120.00   52
 17  ω   -166.00 -78.00   0.50   98.29    -- -106.00-125.00  30.00  176
 18  ω   -176.00 -96.00   0.50   98.29    -- -106.00 -57.00  60.00  160
 19  ω   -177.00-142.00   0.50   98.29    -- -106.00 -37.00 120.00   70
 20  ω   -177.00 -85.00   0.50   98.29    -- -106.00 -57.00  30.00  184
 21  ω    -53.00 -28.00   0.50   98.29    -- -106.00  37.00 -90.00   50
 22  ω    -73.00 -46.00   0.50   98.29    -- -106.00  57.00-150.00   54
 23  ω    -84.00 -43.00   0.50   98.29    -- -106.00  57.00-120.00   82
 24  ω    -71.00 -46.00   0.50   98.29    -- -106.00 125.00-150.00   50
 25  ω   -103.00 -77.00   0.50   98.29    -- -106.00 125.00 -30.00   52
 26  ω    -79.00 -41.00   0.50   98.29    -- -106.00 141.00  15.00   76
 27  ω    -57.00 -32.00   0.50   98.29    -- -106.00 125.00  60.00   50
 28  ω   -102.00 -77.00   0.50   98.29    -- -106.00 125.00  60.00   50
 29  ω   -129.00 -82.00   0.50   98.29    -- -106.00 141.00  15.00   94
 30  ω   -120.00 -52.00   0.50   98.29    -- -106.00 125.00 -60.00  136
 31  ω   -105.00 -53.00   0.50   24.57    --  -42.80 141.00  15.00  104
 32  ω   -120.00 -95.00   0.50   98.29    -- -106.00  57.00-120.00   50
 33  ω   -128.00 -95.00   0.50   98.29    -- -106.00  57.00-150.00   66
 34  ω   -120.00 -76.00   0.50   98.29    -- -106.00 129.00-157.00   88
 35  ω   -118.00 -41.00   0.50   98.29    -- -106.00 125.00-180.00  154
 36  ω   -175.00-112.00   0.50   98.29    -- -106.00-125.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215312000
_diffrn_orient_matrix_UB_12      -0.0531217000
_diffrn_orient_matrix_UB_13      0.0292063000
_diffrn_orient_matrix_UB_21      0.0607111000
_diffrn_orient_matrix_UB_22      0.0133002000
_diffrn_orient_matrix_UB_23      0.1198333000
_diffrn_orient_matrix_UB_31      -0.1440435000
_diffrn_orient_matrix_UB_32      -0.0022951000
_diffrn_orient_matrix_UB_33      0.0181994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4032
_reflns_number_total             7034
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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         1.1955
_refine_diff_density_min         -0.9609
_refine_diff_density_rms         0.1835
_refine_ls_d_res_high            0.7959
_refine_ls_d_res_low             11.3114
_refine_ls_goodness_of_fit_ref   1.0219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.0216
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.3097
_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, All O(H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 C8-H7
 1.956431 with sigma of 0.02
 Co1-H7
 2.852815 with sigma of 0.02
3. Others
 Sof(C40a)=Sof(H40c)=Sof(H40d)=Sof(C41a)=Sof(H41d)=Sof(H41e)=Sof(H41f)=1-FVAR(1)
 Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H41c)=FVAR(1)
 Sof(Cl1a)=Sof(O2a)=Sof(O0ab)=Sof(O3a)=1-FVAR(2)
 Sof(Cl1)=Sof(O0aa)=Sof(O2)=Sof(O3)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48a,H48b), C37(H37a,H37b), C50(H50a,H50b), C40(H40a,H40b), C40a(H40c,H40d)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C19(H19), C11(H11), C21(H21), C42(H42), C18(H18),
 C13(H13), C28(H28), C33(H33), C29(H29)
4.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C35(H35a,H35b,H35c), C49(H49a,H49b,H49c), C8(H8a,H8b,
 H8c), C51(H51a,H51b,H51c), C32(H32a,H32b,H32c), C41(H41a,H41b,H41c), C41a(H41d,
 H41e,H41f)
;
_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
_atom_site_disorder_group
Co1 Co 0.55717(9) 0.57034(3) 0.48667(6) 0.0550(3) Uani 1.000000 D .
O7 O 0.6668(4) 0.62150(14) 0.4110(3) 0.0630(10) Uani 1.000000 D .
H7 H 0.689(5) 0.6174(15) 0.351(2) 0.0945(15) Uiso 1.000000 DR .
O31 O 0.4196(5) 0.62452(17) 0.8554(3) 0.0809(13) Uani 1.000000 . .
N43 N 0.4211(5) 0.61577(16) 0.4965(3) 0.0581(11) Uani 1.000000 . .
N15 N 0.6775(5) 0.51758(16) 0.4726(3) 0.0598(11) Uani 1.000000 . .
O34 O 0.5978(6) 0.73958(16) 0.6672(4) 0.0871(14) Uani 1.000000 . .
N9 N 0.4574(5) 0.54842(17) 0.3414(3) 0.0588(11) Uani 1.000000 . .
N23 N 0.6558(5) 0.58453(17) 0.6337(4) 0.0631(12) Uani 1.000000 . .
C16 C 0.6410(6) 0.49426(19) 0.3752(5) 0.0612(14) Uani 1.000000 . .
C24 C 0.6320(6) 0.61872(19) 0.7014(4) 0.0602(14) Uani 1.000000 . .
C46 C 0.2819(6) 0.6711(2) 0.5524(5) 0.0616(13) Uani 1.000000 . .
C10 C 0.5144(6) 0.51185(19) 0.3029(4) 0.0600(13) Uani 1.000000 . .
C47 C 0.4119(6) 0.64441(18) 0.5821(4) 0.0575(13) Uani 1.000000 . .
C25 C 0.5169(6) 0.64746(19) 0.6798(4) 0.0577(13) Uani 1.000000 . .
C44 C 0.3011(6) 0.6236(2) 0.4147(4) 0.0653(15) Uani 1.000000 . .
C26 C 0.5011(6) 0.68399(19) 0.7598(4) 0.0639(15) Uani 1.000000 . .
C17 C 0.7172(7) 0.4574(2) 0.3499(5) 0.0682(15) Uani 1.000000 . .
H17 H 0.6869(7) 0.4418(2) 0.2820(5) 0.0818(18) Uiso 1.000000 R .
C48 C 0.2164(7) 0.7042(2) 0.6177(5) 0.0723(16) Uani 1.000000 . .
H48a H 0.2888(7) 0.7220(2) 0.6706(5) 0.0867(19) Uiso 1.000000 R .
H48b H 0.1578(7) 0.7276(2) 0.5686(5) 0.0867(19) Uiso 1.000000 R .
C37 C 0.7767(8) 0.6507(3) 0.9004(5) 0.0800(19) Uani 1.000000 . .
H37a H 0.6887(8) 0.6616(3) 0.9119(5) 0.096(2) Uiso 1.000000 R .
H37b H 0.8262(8) 0.6326(3) 0.9654(5) 0.096(2) Uiso 1.000000 R .
C22 C 0.7790(8) 0.5615(2) 0.6861(5) 0.0760(18) Uani 1.000000 . .
C20 C 0.7958(7) 0.5032(2) 0.5440(5) 0.0645(14) Uani 1.000000 . .
C36 C 0.7476(7) 0.6181(3) 0.8033(5) 0.0776(19) Uani 1.000000 . .
C12 C 0.3422(7) 0.5121(3) 0.1330(5) 0.0781(18) Uani 1.000000 . .
H12 H 0.3025(7) 0.4994(3) 0.0630(5) 0.094(2) Uiso 1.000000 R .
C45 C 0.2167(6) 0.6581(2) 0.4487(5) 0.0638(14) Uani 1.000000 . .
C19 C 0.8736(7) 0.4664(2) 0.5200(5) 0.0705(16) Uani 1.000000 . .
H19 H 0.9546(7) 0.4569(2) 0.5725(5) 0.0846(19) Uiso 1.000000 R .
C14 C 0.3385(7) 0.5672(2) 0.2757(4) 0.0648(15) Uani 1.000000 . .
C11 C 0.4615(7) 0.4932(3) 0.1988(5) 0.0750(17) Uani 1.000000 . .
H11 H 0.5070(7) 0.4679(3) 0.1737(5) 0.090(2) Uiso 1.000000 R .
C21 C 0.8396(8) 0.5256(3) 0.6473(5) 0.0807(19) Uani 1.000000 . .
H21 H 0.9218(8) 0.5137(3) 0.6945(5) 0.097(2) Uiso 1.000000 R .
C27 C 0.5403(8) 0.7311(2) 0.7505(5) 0.0801(19) Uani 1.000000 . .
C42 C 0.2695(7) 0.6031(2) 0.3147(4) 0.0684(16) Uani 1.000000 . .
H42 H 0.1893(7) 0.6149(2) 0.2646(4) 0.0821(19) Uiso 1.000000 R .
C30 C 0.4483(7) 0.6720(3) 0.8469(5) 0.0765(18) Uani 1.000000 . .
C18 C 0.8366(7) 0.4434(2) 0.4226(5) 0.0697(16) Uani 1.000000 . .
H18 H 0.8914(7) 0.4187(2) 0.4058(5) 0.0837(19) Uiso 1.000000 R .
C13 C 0.2828(7) 0.5494(3) 0.1707(5) 0.0735(17) Uani 1.000000 . .
H13 H 0.2028(7) 0.5637(3) 0.1254(5) 0.088(2) Uiso 1.000000 R .
C38 C 0.8633(9) 0.6948(3) 0.8875(6) 0.097(2) Uani 1.000000 . .
H38a H 0.819(4) 0.7114(14) 0.820(3) 0.146(4) Uiso 1.000000 GR .
H38b H 0.871(6) 0.7163(12) 0.949(3) 0.146(4) Uiso 1.000000 GR .
H38c H 0.955(2) 0.6845(4) 0.885(6) 0.146(4) Uiso 1.000000 GR .
C50 C 0.0795(8) 0.6744(3) 0.3798(6) 0.0818(19) Uani 1.000000 . .
H50a H 0.0279(8) 0.6465(3) 0.3428(6) 0.098(2) Uiso 1.000000 R .
H50b H 0.0269(8) 0.6884(3) 0.4270(6) 0.098(2) Uiso 1.000000 R .
C28 C 0.5219(8) 0.7658(3) 0.8239(7) 0.091(2) Uani 1.000000 . .
H28 H 0.5485(8) 0.7979(3) 0.8175(7) 0.110(3) Uiso 1.000000 R .
C33 C 0.4290(8) 0.7062(3) 0.9187(6) 0.087(2) Uani 1.000000 . .
H33 H 0.3915(8) 0.6978(3) 0.9766(6) 0.105(3) Uiso 1.000000 R .
C29 C 0.4644(9) 0.7525(3) 0.9057(6) 0.094(3) Uani 1.000000 . .
H29 H 0.4489(9) 0.7761(3) 0.9543(6) 0.113(3) Uiso 1.000000 R .
C35 C 0.6588(11) 0.7853(3) 0.6640(8) 0.110(3) Uani 1.000000 . .
H35a H 0.696(7) 0.7870(10) 0.601(4) 0.165(5) Uiso 1.000000 GR .
H35b H 0.589(2) 0.8101(3) 0.658(7) 0.165(5) Uiso 1.000000 GR .
H35c H 0.733(6) 0.7901(12) 0.730(3) 0.165(5) Uiso 1.000000 GR .
C49 C 0.1299(9) 0.6765(3) 0.6777(7) 0.101(3) Uani 1.000000 . .
H49a H 0.061(5) 0.6578(19) 0.6257(9) 0.151(4) Uiso 1.000000 GR .
H49b H 0.1890(14) 0.6550(18) 0.730(4) 0.151(4) Uiso 1.000000 GR .
H49c H 0.084(5) 0.6987(3) 0.716(5) 0.151(4) Uiso 1.000000 GR .
C8 C 0.7614(9) 0.6530(3) 0.4823(7) 0.097(2) Uani 1.000000 D .
H8a H 0.808(5) 0.6728(17) 0.4400(9) 0.146(4) Uiso 1.000000 GR .
H8b H 0.7115(13) 0.6734(16) 0.521(4) 0.146(4) Uiso 1.000000 GR .
H8c H 0.830(4) 0.6342(3) 0.535(3) 0.146(4) Uiso 1.000000 GR .
C51 C 0.0916(9) 0.7106(3) 0.2961(7) 0.106(3) Uani 1.000000 . .
H51a H -0.0001(9) 0.721(2) 0.255(4) 0.159(4) Uiso 1.000000 GR .
H51b H 0.144(7) 0.7382(12) 0.3321(8) 0.159(4) Uiso 1.000000 GR .
H51c H 0.139(7) 0.6964(9) 0.247(4) 0.159(4) Uiso 1.000000 GR .
C39 C 0.8300(9) 0.5821(3) 0.7927(6) 0.100(3) Uani 1.000000 . .
C32 C 0.4082(13) 0.6100(4) 0.9609(7) 0.123(3) Uani 1.000000 . .
H32a H 0.417(9) 0.5754(5) 0.968(3) 0.185(5) Uiso 1.000000 GR .
H32b H 0.481(6) 0.625(3) 1.0172(7) 0.185(5) Uiso 1.000000 GR .
H32c H 0.319(4) 0.620(3) 0.970(3) 0.185(5) Uiso 1.000000 GR .
C40 C 0.9437(14) 0.5579(5) 0.8799(9) 0.072(4) Uani 0.68(3) . 1
H40a H 0.9347(14) 0.5657(5) 0.9530(9) 0.086(5) Uiso 0.68(3) R 1
H40b H 0.9390(14) 0.5229(5) 0.8706(9) 0.086(5) Uiso 0.68(3) R 1
C41 C 1.074(2) 0.5763(6) 0.8660(12) 0.088(5) Uani 0.68(3) . 1
H41a H 1.078(5) 0.570(3) 0.792(2) 0.131(7) Uiso 0.68(3) GR 1
H41b H 1.080(5) 0.6106(8) 0.880(7) 0.131(7) Uiso 0.68(3) GR 1
H41c H 1.151(2) 0.560(2) 0.917(5) 0.131(7) Uiso 0.68(3) GR 1
Cl1 Cl 0.8311(9) 0.5706(4) 0.1928(7) 0.0488(13) Uani 0.499(18) . 1
O1 O 0.8285(6) 0.5692(2) 0.3015(4) 0.1028(18) Uani 1.000000 . .
O0aa O 0.9490(12) 0.5674(5) 0.1746(9) 0.085(4) Uiso 0.499(18) . 1
O2 O 0.7328(15) 0.5402(7) 0.1226(15) 0.120(8) Uani 0.499(18) . 1
O3 O 0.770(4) 0.6185(6) 0.1543(12) 0.183(13) Uani 0.499(18) . 1
C40a C 0.996(4) 0.5819(9) 0.848(2) 0.071(8) Uani 0.32(3) . 2
H40c H 1.049(4) 0.5761(9) 0.795(2) 0.086(10) Uiso 0.32(3) R 2
H40d H 1.029(4) 0.6114(9) 0.889(2) 0.086(10) Uiso 0.32(3) R 2
C41a C 0.998(2) 0.5382(9) 0.9234(18) 0.071(8) Uani 0.32(3) . 2
H41d H 0.945(13) 0.546(2) 0.975(8) 0.106(12) Uiso 0.32(3) GR 2
H41e H 0.956(15) 0.5108(17) 0.880(2) 0.106(12) Uiso 0.32(3) GR 2
H41f H 1.092(3) 0.531(3) 0.963(9) 0.106(12) Uiso 0.32(3) GR 2
Cl1a Cl 0.7931(10) 0.5751(4) 0.1813(8) 0.0570(16) Uani 0.501(18) . 2
O2a O 0.790(4) 0.5260(8) 0.150(2) 0.186(14) Uani 0.501(18) . 2
O0ab O 0.9240(12) 0.5961(5) 0.1598(9) 0.090(4) Uiso 0.501(18) . 2
O3a O 0.705(2) 0.5999(8) 0.163(2) 0.195(13) Uani 0.501(18) . 2


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 O7 2.196(4) . ?
Co1 N43 1.908(5) . ?
Co1 N15 1.959(5) . ?
Co1 N9 1.966(4) . ?
Co1 N23 1.924(4) . ?
O7 H7 0.867(9) . ?
O7 C8 1.439(8) . ?
O31 C30 1.377(8) . ?
O31 C32 1.447(9) . ?
N43 C47 1.385(7) . ?
N43 C44 1.394(7) . ?
N15 C16 1.371(7) . ?
N15 C20 1.360(7) . ?
O34 C27 1.368(10) . ?
O34 C35 1.431(9) . ?
N9 C10 1.337(7) . ?
N9 C14 1.376(8) . ?
N23 C24 1.360(7) . ?
N23 C22 1.407(8) . ?
C16 C10 1.454(8) . ?
C16 C17 1.381(9) . ?
C24 C25 1.385(8) . ?
C24 C36 1.503(8) . ?
C46 C47 1.475(8) . ?
C46 C48 1.519(9) . ?
C46 C45 1.367(8) . ?
C10 C11 1.400(7) . ?
C47 C25 1.412(7) . ?
C25 C26 1.490(8) . ?
C44 C45 1.437(9) . ?
C44 C42 1.363(8) . ?
C26 C27 1.397(9) . ?
C26 C30 1.404(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(9) . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.528(11) . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C37 C36 1.510(9) . ?
C37 C38 1.553(11) . ?
C22 C21 1.346(10) . ?
C22 C39 1.446(9) . ?
C20 C19 1.385(9) . ?
C20 C21 1.425(8) . ?
C36 C39 1.341(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(10) . ?
C12 C13 1.361(10) . ?
C45 C50 1.505(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(9) . ?
C14 C42 1.395(9) . ?
C14 C13 1.405(8) . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C27 C28 1.403(10) . ?
C42 H42 0.9500 . ?
C30 C33 1.382(9) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C50 C51 1.509(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(13) . ?
C33 H33 0.9500 . ?
C33 C29 1.373(12) . ?
C29 H29 0.9500 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C39 C40 1.534(16) . ?
C39 C40a 1.64(4) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C40 C41 1.47(2) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
Cl1 O1 1.402(10) . ?
Cl1 O0aa 1.281(15) . ?
Cl1 O2 1.432(13) . ?
Cl1 O3 1.510(19) . ?
O1 Cl1a 1.495(11) . ?
C40a H40c 0.9900 . ?
C40a H40d 0.9900 . ?
C40a C41a 1.56(4) . ?
C41a H41d 0.9800 . ?
C41a H41e 0.9800 . ?
C41a H41f 0.9800 . ?
Cl1a O2a 1.43(2) . ?
Cl1a O0ab 1.543(16) . ?
Cl1a O3a 1.11(2) . ?

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
N43 Co1 O7 92.92(18) . . ?
N15 Co1 O7 93.10(18) . . ?
N15 Co1 N43 172.51(19) . . ?
N9 Co1 O7 88.78(17) . . ?
N9 Co1 N43 94.31(19) . . ?
N9 Co1 N15 81.38(19) . . ?
N23 Co1 O7 96.10(19) . . ?
N23 Co1 N43 89.5(2) . . ?
N23 Co1 N15 94.3(2) . . ?
N23 Co1 N9 173.66(19) . . ?
H7 O7 Co1 126.3(18) . . ?
C8 O7 Co1 116.8(4) . . ?
C8 O7 H7 110.8(17) . . ?
C32 O31 C30 114.7(6) . . ?
C47 N43 Co1 130.1(4) . . ?
C44 N43 Co1 123.8(4) . . ?
C44 N43 C47 106.0(5) . . ?
C16 N15 Co1 115.1(4) . . ?
C20 N15 Co1 128.4(4) . . ?
C20 N15 C16 116.4(5) . . ?
C35 O34 C27 117.2(6) . . ?
C10 N9 Co1 115.3(4) . . ?
C14 N9 Co1 127.1(4) . . ?
C14 N9 C10 117.6(5) . . ?
C24 N23 Co1 129.6(4) . . ?
C22 N23 Co1 122.3(4) . . ?
C22 N23 C24 107.8(5) . . ?
C10 C16 N15 113.3(5) . . ?
C17 C16 N15 122.8(5) . . ?
C17 C16 C10 123.9(5) . . ?
C25 C24 N23 124.7(5) . . ?
C36 C24 N23 108.5(5) . . ?
C36 C24 C25 126.8(5) . . ?
C48 C46 C47 131.5(5) . . ?
C45 C46 C47 106.3(5) . . ?
C45 C46 C48 122.1(5) . . ?
C16 C10 N9 114.9(5) . . ?
C11 C10 N9 123.2(6) . . ?
C11 C10 C16 121.9(6) . . ?
C46 C47 N43 109.7(5) . . ?
C25 C47 N43 123.0(5) . . ?
C25 C47 C46 127.3(5) . . ?
C47 C25 C24 122.4(5) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 C47 117.3(5) . . ?
C45 C44 N43 110.4(5) . . ?
C42 C44 N43 125.4(6) . . ?
C42 C44 C45 124.2(5) . . ?
C27 C26 C25 120.6(6) . . ?
C30 C26 C25 121.1(5) . . ?
C30 C26 C27 118.3(6) . . ?
H17 C17 C16 119.9(3) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9(4) . . ?
H48a C48 C46 109.4(3) . . ?
H48b C48 C46 109.4(3) . . ?
H48b C48 H48a 108.0 . . ?
C49 C48 C46 111.1(6) . . ?
C49 C48 H48a 109.4(4) . . ?
C49 C48 H48b 109.4(4) . . ?
H37b C37 H37a 107.8 . . ?
C36 C37 H37a 109.0(4) . . ?
C36 C37 H37b 109.0(4) . . ?
C38 C37 H37a 109.0(4) . . ?
C38 C37 H37b 109.0(4) . . ?
C38 C37 C36 112.8(6) . . ?
C21 C22 N23 127.0(5) . . ?
C39 C22 N23 108.3(6) . . ?
C39 C22 C21 124.6(6) . . ?
C19 C20 N15 121.6(5) . . ?
C21 C20 N15 119.5(6) . . ?
C21 C20 C19 118.9(6) . . ?
C37 C36 C24 130.1(6) . . ?
C39 C36 C24 106.3(5) . . ?
C39 C36 C37 123.5(6) . . ?
C11 C12 H12 120.7(4) . . ?
C13 C12 H12 120.7(4) . . ?
C13 C12 C11 118.5(6) . . ?
C44 C45 C46 107.7(5) . . ?
C50 C45 C46 128.2(6) . . ?
C50 C45 C44 124.0(5) . . ?
H19 C19 C20 119.2(3) . . ?
C18 C19 C20 121.6(6) . . ?
C18 C19 H19 119.2(4) . . ?
C42 C14 N9 119.9(5) . . ?
C13 C14 N9 120.7(6) . . ?
C13 C14 C42 119.3(6) . . ?
C12 C11 C10 119.1(6) . . ?
H11 C11 C10 120.4(4) . . ?
H11 C11 C12 120.4(4) . . ?
C20 C21 C22 128.0(6) . . ?
H21 C21 C22 116.0(3) . . ?
H21 C21 C20 116.0(4) . . ?
C26 C27 O34 115.0(6) . . ?
C28 C27 O34 124.4(7) . . ?
C28 C27 C26 120.7(8) . . ?
C14 C42 C44 129.0(6) . . ?
H42 C42 C44 115.5(4) . . ?
H42 C42 C14 115.5(3) . . ?
C26 C30 O31 115.5(5) . . ?
C33 C30 O31 123.5(7) . . ?
C33 C30 C26 121.0(7) . . ?
C19 C18 C17 117.4(6) . . ?
H18 C18 C17 121.3(4) . . ?
H18 C18 C19 121.3(4) . . ?
C14 C13 C12 120.8(6) . . ?
H13 C13 C12 119.6(4) . . ?
H13 C13 C14 119.6(4) . . ?
H38a C38 C37 109.5 . . ?
H38b C38 C37 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C37 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H50a C50 C45 109.1(4) . . ?
H50b C50 C45 109.1(4) . . ?
H50b C50 H50a 107.8 . . ?
C51 C50 C45 112.7(7) . . ?
C51 C50 H50a 109.1(5) . . ?
C51 C50 H50b 109.1(5) . . ?
H28 C28 C27 120.6(5) . . ?
C29 C28 C27 118.8(8) . . ?
C29 C28 H28 120.6(4) . . ?
H33 C33 C30 120.3(5) . . ?
C29 C33 C30 119.4(8) . . ?
C29 C33 H33 120.3(5) . . ?
C33 C29 C28 121.7(7) . . ?
H29 C29 C28 119.1(4) . . ?
H29 C29 C33 119.1(5) . . ?
H35a C35 O34 109.5 . . ?
H35b C35 O34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 O34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H8a C8 O7 109.5 . . ?
H8b C8 O7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 O7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H51a C51 C50 109.5 . . ?
H51b C51 C50 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C50 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C36 C39 C22 108.9(6) . . ?
H32a C32 O31 109.5 . . ?
H32b C32 O31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H40b C40 H40a 108.7 . . ?
C41 C40 H40a 110.5(7) . . ?
C41 C40 H40b 110.5(10) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
O2 Cl1 O0aa 111.6(11) . . ?
O3 Cl1 O0aa 108.8(14) . . ?
O3 Cl1 O2 99.9(14) . . ?
H40d C40a H40c 110.03311110(3) . . ?
C41a C40a H40c 112.5(17) . . ?
C41a C40a H40d 112.5(12) . . ?
H41d C41a C40a 109.5 . . ?
H41e C41a C40a 109.5 . . ?
H41e C41a H41d 109.5 . . ?
H41f C41a C40a 109.5 . . ?
H41f C41a H41d 109.5 . . ?
H41f C41a H41e 109.5 . . ?
O0ab Cl1a O2a 106.1(15) . . ?
O3a Cl1a O2a 126(2) . . ?
O3a Cl1a O0ab 113.8(15) . . ?

_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 3.174
_oxdiff_exptl_absorpt_empirical_full_min 0.309
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Co1 H7 1 2.8528 0.0200 0.0551
O7 H7 1 0.8500 0.0100 -0.0166
C8 H7 1 1.9564 0.0200 0.0314

