# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_el-01-31
_database_code_depnum_ccdc_archive 'CCDC 1848074'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Co N4 O2'
_chemical_formula_sum            'C34 H26 Co N4 O2'
_chemical_formula_weight         581.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C272  H208  Co8  N32  O16  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1904(2)
_cell_length_b                   15.2935(3)
_cell_length_c                   23.3304(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5420.00(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    59147
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      45.0870
_cell_measurement_theta_min      1.3190
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 7 28 0.1258
-9 -8 -27 0.1809
19 9 5 0.1562
-19 -9 -5 0.1562
6 -3 -31 0.1565
-6 3 31 0.1565
-21 1 3 0.1415
21 -1 -3 0.1957
12 2 27 0.1252
-8 -2 -31 0.1627
-3 16 22 0.1216
-3 -14 25 0.1414
4 5 -31 0.1669
0 1 0 0.2010
0 -1 0 0.1476
3 -3 5 0.1344
1 0 0 0.1852
5 1 3 0.1419
-4 0 5 0.1508
-1 -5 0 0.1323
-1 -2 5 0.1451
0 3 5 0.1097
1 5 0 0.1920
4 -5 -1 0.1975
-4 5 -1 0.2313
5 3 1 0.1561
0 -1 -5 0.1561
2 0 -5 0.1627
-4 -5 -1 0.1474
2 1 -5 0.1653
-2 -1 5 0.1467
-3 3 5 0.1436
0 0 -1 0.1584
2 -1 -5 0.1662
0 1 1 0.1227
1 -2 -5 0.1506
1 -5 1 0.1409
0 1 -5 0.1645
1 0 -5 0.1448
-1 0 5 0.1448

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and diethyl ether  by solvent layering'
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.286
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0017 6.8143 28.1518 0.4832 -0.3976 0.7856
-9.0089 -7.8183 -27.1511 -0.5237 0.3684 -0.7613
19.0798 8.8855 5.3023 0.8001 -0.5901 0.0262
-19.0798 -8.8855 -5.3023 -0.8001 0.5901 -0.0262
6.0587 -2.8668 -30.9148 0.0249 -0.0888 -0.9871
-6.0587 2.8668 30.9148 -0.0249 0.0888 0.9871
-21.0476 1.0732 2.6659 -0.4450 0.8357 0.2815
21.0476 -1.0732 -2.6659 0.4450 -0.8357 -0.2815
11.9842 1.8113 27.2007 0.3510 -0.6208 0.7027
-7.9674 -1.8082 -31.1383 -0.2578 0.4897 -0.8568
-2.9662 15.8868 21.9557 0.5706 0.3209 0.7629
-3.1292 -14.0995 24.9652 -0.6397 -0.3659 0.6925
4.0961 5.1341 -30.9489 0.3014 0.1683 -0.9268
0.0052 0.9990 -0.0003 0.0403 0.0222 0.0053
-0.0052 -0.9990 0.0003 -0.0403 -0.0222 -0.0053
2.9812 -3.0350 5.0505 -0.0529 -0.2207 0.1053
1.0022 -0.0043 0.0159 0.0231 -0.0397 -0.0089
5.0105 0.9627 3.0806 0.1550 -0.1974 0.0495
-4.0188 -0.0081 4.9380 -0.0935 0.1241 0.1837
-1.0284 -4.9910 -0.0145 -0.2247 -0.0712 -0.0176
-1.0225 -2.0190 4.9864 -0.1049 -0.0395 0.1463
0.0059 2.9720 5.0010 0.1198 0.0317 0.1639
1.0284 4.9910 0.0145 0.2247 0.0712 0.0176
3.9847 -5.0072 -0.9352 -0.1091 -0.2629 -0.0918
-3.9808 5.0172 -1.0656 0.1096 0.2769 0.0326
5.0249 2.9708 1.0793 0.2361 -0.1391 0.0009
0.0046 -0.9739 -5.0015 -0.0391 0.0127 -0.1533
2.0143 0.0166 -4.9699 0.0474 -0.0446 -0.1659
-4.0332 -4.9732 -1.0628 -0.2937 0.0549 -0.0204
2.0195 1.0157 -4.9702 0.0877 -0.0224 -0.1605
-2.0195 -1.0157 4.9702 -0.0877 0.0224 0.1605
-3.0008 2.9847 4.9531 0.0505 0.1509 0.1907
0.0020 0.0050 -1.0004 0.0002 0.0070 -0.0296
2.0091 -0.9824 -4.9696 0.0070 -0.0668 -0.1712
0.0033 0.9940 1.0001 0.0401 0.0152 0.0349
1.0016 -1.9772 -4.9853 -0.0564 -0.0492 -0.1675
0.9741 -5.0045 1.0177 -0.1788 -0.1577 -0.0059
0.0151 1.0242 -5.0021 0.0415 0.0571 -0.1427
1.0121 0.0209 -4.9859 0.0243 -0.0049 -0.1569
-1.0121 -0.0209 4.9859 -0.0243 0.0049 0.1569

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            218144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.495
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -28.00   0.50   34.95    --  -43.22 120.00-108.00  120
  2  ω    -56.00  32.00   0.50   34.95    --  -43.22  19.00 -60.00  176
  3  ω    -31.00  57.00   0.50   34.95    --   43.53 -17.00   3.00  176
  4  ω     31.00 119.00   0.50   34.95    --   43.53  19.00   0.00  176
  5  ω     30.00 119.00   0.50   34.95    --   43.53  17.00 171.00  178
  6  ω     31.00  70.00   0.50   34.95    --   43.53  38.00  60.00   78
  7  ω   -115.00 -60.00   0.50   34.95    --  -43.22-178.00-150.00  110
  8  ω   -115.00 -28.00   0.50   34.95    --  -43.22 -57.00-180.00  174
  9  ω   -116.00 -58.00   0.50   34.95    --  -43.22 178.00-120.00  116
 10  ω   -116.00 -58.00   0.50   34.95    --  -43.22 178.00-180.00  116
 11  ω   -116.00 -58.00   0.50   34.95    --  -43.22 178.00  60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0231930000
_diffrn_orient_matrix_UB_12      0.0402384000
_diffrn_orient_matrix_UB_13      0.0000071000
_diffrn_orient_matrix_UB_21      -0.0394418000
_diffrn_orient_matrix_UB_22      0.0224206000
_diffrn_orient_matrix_UB_23      -0.0069380000
_diffrn_orient_matrix_UB_31      -0.0093535000
_diffrn_orient_matrix_UB_32      0.0053679000
_diffrn_orient_matrix_UB_33      0.0295979000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18662
_reflns_number_total             22703
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     45.18
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         22703
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-H17B \\sim C17-H17A \\sim C17-H17C
 with sigma of 0.002
 H17C-H17B \\sim H17C-H17A \\sim H17B-H17A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uiso(H17A) = Uiso(H17B) = Uiso(H17C)
4.a Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32781(2) 0.42586(2) 0.63121(2) 0.01467(2) Uani 1 1 d . . . . .
N4 N 0.27902(3) 0.54336(3) 0.64421(2) 0.01538(7) Uani 1 1 d . . . . .
O1 O 0.50152(3) 0.34202(4) 0.50557(2) 0.02255(8) Uani 1 1 d . . . . .
O2 O 0.29896(5) 0.68459(4) 0.67723(3) 0.03419(14) Uani 1 1 d . . . . .
N1 N 0.38100(3) 0.35819(4) 0.69722(2) 0.01788(7) Uani 1 1 d . . . . .
C4 C 0.52463(4) 0.30679(4) 0.72822(3) 0.01921(9) Uani 1 1 d . . . . .
C11 C 0.36418(4) 0.41618(4) 0.50096(2) 0.01544(7) Uani 1 1 d . . . . .
C12 C 0.31061(4) 0.36419(4) 0.46587(3) 0.01987(9) Uani 1 1 d . . . . .
C15 C 0.27598(5) 0.54306(5) 0.47908(3) 0.02576(12) Uani 1 1 d . . . . .
C27 C 0.32439(4) 0.60903(4) 0.66929(2) 0.01825(9) Uani 1 1 d . . . . .
C22 C 0.02120(4) 0.55391(5) 0.57527(3) 0.02163(10) Uani 1 1 d . . . . .
C10 C 0.44069(4) 0.37666(4) 0.53253(2) 0.01527(7) Uani 1 1 d . . . . .
C9 C 0.46717(4) 0.33876(4) 0.68548(2) 0.01560(7) Uani 1 1 d . . . . .
N3 N 0.20402(3) 0.40012(3) 0.60389(2) 0.01535(7) Uani 1 1 d . . . . .
C8 C 0.49686(3) 0.35197(4) 0.62786(2) 0.01500(7) Uani 1 1 d . . . . .
C26 C 0.15451(3) 0.47485(4) 0.60157(2) 0.01424(7) Uani 1 1 d . . . . .
C18 C 0.17016(4) 0.32584(4) 0.58496(3) 0.01971(9) Uani 1 1 d . . . . .
N2 N 0.43237(3) 0.38311(3) 0.59010(2) 0.01465(6) Uani 1 1 d . . . . .
C21 C 0.06820(3) 0.47430(4) 0.57892(2) 0.01695(8) Uani 1 1 d . . . . .
C23 C 0.05951(4) 0.62942(5) 0.59440(3) 0.02289(10) Uani 1 1 d . . . . .
C24 C 0.14469(4) 0.63003(4) 0.61879(3) 0.01937(9) Uani 1 1 d . . . . .
C20 C 0.03392(4) 0.39332(5) 0.56013(3) 0.02069(9) Uani 1 1 d . . . . .
C19 C 0.08425(4) 0.31929(4) 0.56289(3) 0.02195(10) Uani 1 1 d . . . . .
C16 C 0.34682(4) 0.50484(4) 0.50728(3) 0.01983(9) Uani 1 1 d . . . . .
C28 C 0.41540(4) 0.58260(4) 0.68833(2) 0.01801(8) Uani 1 1 d . . . . .
C33 C 0.48425(5) 0.58210(5) 0.64859(3) 0.02256(10) Uani 1 1 d . . . . .
C2 C 0.40251(6) 0.30951(7) 0.79369(3) 0.03172(16) Uani 1 1 d . . . . .
C30 C 0.51706(4) 0.53929(5) 0.76187(3) 0.02503(12) Uani 1 1 d . . . . .
C5 C 0.61378(4) 0.29052(5) 0.71437(3) 0.02291(10) Uani 1 1 d . . . . .
C13 C 0.23925(5) 0.40339(6) 0.43839(3) 0.02630(12) Uani 1 1 d . . . . .
C34 C 0.35868(5) 0.56111(6) 0.78957(3) 0.02766(13) Uani 1 1 d . . . . .
H34A H 0.334216 0.620164 0.793059 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.382162 0.542420 0.826725 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.312271 0.520635 0.777425 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.32924(7) 0.26853(5) 0.45812(4) 0.03330(17) Uani 1 1 d D . . . .
C14 C 0.22232(5) 0.49207(6) 0.44458(3) 0.02815(14) Uani 1 1 d . . . . .
C31 C 0.58532(5) 0.53882(6) 0.72240(4) 0.02798(13) Uani 1 1 d . . . . .
C29 C 0.43144(4) 0.56128(5) 0.74581(3) 0.01998(9) Uani 1 1 d . . . . .
C32 C 0.56908(5) 0.56014(6) 0.66548(3) 0.02716(13) Uani 1 1 d . . . . .
C25 C 0.19370(3) 0.55384(4) 0.62259(2) 0.01477(7) Uani 1 1 d . . . . .
C7 C 0.58429(4) 0.33448(5) 0.61583(3) 0.02010(9) Uani 1 1 d . . . . .
C1 C 0.35012(5) 0.34319(6) 0.74930(3) 0.02621(12) Uani 1 1 d . . . . .
C3 C 0.48965(5) 0.29244(5) 0.78346(3) 0.02645(12) Uani 1 1 d . . . . .
C6 C 0.64165(4) 0.30506(5) 0.65940(3) 0.02397(11) Uani 1 1 d . . . . .
H18 H 0.2075(8) 0.2791(8) 0.5856(5) 0.022(3) Uiso 1 1 d . . . . .
H30 H 0.5296(9) 0.5242(9) 0.7980(6) 0.036(3) Uiso 1 1 d . . . . .
H19 H 0.0623(8) 0.2644(8) 0.5492(5) 0.027(3) Uiso 1 1 d . . . . .
H23 H 0.0297(9) 0.6853(8) 0.5917(6) 0.029(3) Uiso 1 1 d . . . . .
H17A H 0.2764(7) 0.2434(10) 0.4397(4) 0.055(3) Uiso 1 1 d D . . . .
H33 H 0.4759(10) 0.5991(10) 0.6081(6) 0.039(4) Uiso 1 1 d . . . . .
H20 H -0.0269(9) 0.3914(9) 0.5444(6) 0.035(3) Uiso 1 1 d . . . . .
H1 H 0.2883(8) 0.3596(8) 0.7555(5) 0.026(3) Uiso 1 1 d . . . . .
H16 H 0.3870(9) 0.5419(9) 0.5310(6) 0.031(3) Uiso 1 1 d . . . . .
H22 H -0.0380(8) 0.5575(8) 0.5585(5) 0.024(3) Uiso 1 1 d . . . . .
H15 H 0.2625(9) 0.6052(9) 0.4853(5) 0.031(3) Uiso 1 1 d . . . . .
H13 H 0.2020(10) 0.3698(10) 0.4131(6) 0.040(4) Uiso 1 1 d . . . . .
H31 H 0.6454(10) 0.5191(10) 0.7351(6) 0.040(4) Uiso 1 1 d . . . . .
H7 H 0.6050(9) 0.3412(9) 0.5785(6) 0.030(3) Uiso 1 1 d . . . . .
H32 H 0.6179(12) 0.5639(10) 0.6375(7) 0.046(4) Uiso 1 1 d . . . . .
H24 H 0.1674(8) 0.6855(9) 0.6333(5) 0.026(3) Uiso 1 1 d . . . . .
H5 H 0.6521(9) 0.2660(9) 0.7432(6) 0.035(3) Uiso 1 1 d . . . . .
H2 H 0.3745(10) 0.3015(9) 0.8288(6) 0.038(3) Uiso 1 1 d . . . . .
H17B H 0.3391(7) 0.2415(11) 0.4960(5) 0.055(3) Uiso 1 1 d D . . . .
H14 H 0.1723(9) 0.5189(10) 0.4223(7) 0.042(4) Uiso 1 1 d . . . . .
H3 H 0.5282(9) 0.2713(9) 0.8106(6) 0.034(3) Uiso 1 1 d . . . . .
H6 H 0.7014(9) 0.2922(9) 0.6481(6) 0.034(3) Uiso 1 1 d . . . . .
H17C H 0.3814(6) 0.2609(11) 0.4334(4) 0.055(3) Uiso 1 1 d D . . . .


_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 N4 1.9673(5) . ?
Co1 N1 2.0237(5) . ?
Co1 N3 2.0242(5) . ?
Co1 N2 1.9674(5) . ?
N4 C27 1.3513(7) . ?
N4 C25 1.3999(7) . ?
O1 C10 1.2369(7) . ?
O2 C27 1.2323(8) . ?
N1 C9 1.3699(8) . ?
N1 C1 1.3225(8) . ?
C4 C9 1.4126(8) . ?
C4 C5 1.4142(9) . ?
C4 C3 1.4112(9) . ?
C11 C12 1.4015(8) . ?
C11 C10 1.5030(7) . ?
C11 C16 1.3892(8) . ?
C12 C13 1.3950(9) . ?
C12 C17 1.5010(11) . ?
C15 C16 1.3903(9) . ?
C15 C14 1.3857(12) . ?
C27 C28 1.5074(8) . ?
C22 C21 1.4140(9) . ?
C22 C23 1.3681(10) . ?
C10 N2 1.3526(7) . ?
C9 C8 1.4321(8) . ?
N3 C26 1.3692(7) . ?
N3 C18 1.3229(8) . ?
C8 N2 1.4011(7) . ?
C8 C7 1.3835(8) . ?
C26 C21 1.4136(7) . ?
C26 C25 1.4333(8) . ?
C18 C19 1.4064(9) . ?
C21 C20 1.4131(9) . ?
C23 C24 1.4135(9) . ?
C24 C25 1.3857(8) . ?
C20 C19 1.3677(10) . ?
C28 C33 1.3978(9) . ?
C28 C29 1.4014(8) . ?
C33 C32 1.3887(11) . ?
C2 C1 1.4040(11) . ?
C2 C3 1.3701(12) . ?
C30 C31 1.3868(11) . ?
C30 C29 1.3948(9) . ?
C5 C6 1.3688(10) . ?
C13 C14 1.3879(13) . ?
C34 C29 1.5046(10) . ?
C31 C32 1.3895(12) . ?
C7 C6 1.4123(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
N4 Co1 N1 120.01(2) . . ?
N4 Co1 N3 82.891(19) . . ?
N1 Co1 N3 120.74(2) . . ?
N2 Co1 N4 133.07(2) . . ?
N2 Co1 N1 83.03(2) . . ?
N2 Co1 N3 122.126(19) . . ?
C27 N4 Co1 123.61(4) . . ?
C27 N4 C25 122.89(5) . . ?
C25 N4 Co1 113.44(4) . . ?
C9 N1 Co1 109.89(4) . . ?
C1 N1 Co1 130.25(5) . . ?
C1 N1 C9 119.02(5) . . ?
C9 C4 C5 119.43(6) . . ?
C3 C4 C9 117.76(6) . . ?
C3 C4 C5 122.81(6) . . ?
C12 C11 C10 120.47(5) . . ?
C16 C11 C12 120.37(5) . . ?
C16 C11 C10 119.16(5) . . ?
C11 C12 C17 120.92(6) . . ?
C13 C12 C11 118.41(6) . . ?
C13 C12 C17 120.67(6) . . ?
C14 C15 C16 119.59(7) . . ?
N4 C27 C28 113.33(5) . . ?
O2 C27 N4 127.03(6) . . ?
O2 C27 C28 119.64(5) . . ?
C23 C22 C21 119.50(5) . . ?
O1 C10 C11 120.04(5) . . ?
O1 C10 N2 127.31(5) . . ?
N2 C10 C11 112.64(5) . . ?
N1 C9 C4 121.63(5) . . ?
N1 C9 C8 117.26(5) . . ?
C4 C9 C8 121.11(5) . . ?
C26 N3 Co1 111.12(3) . . ?
C18 N3 Co1 129.30(4) . . ?
C18 N3 C26 119.35(5) . . ?
N2 C8 C9 114.71(5) . . ?
C7 C8 C9 117.74(5) . . ?
C7 C8 N2 127.54(5) . . ?
N3 C26 C21 121.28(5) . . ?
N3 C26 C25 117.51(5) . . ?
C21 C26 C25 121.21(5) . . ?
N3 C18 C19 122.96(6) . . ?
C10 N2 Co1 125.73(4) . . ?
C10 N2 C8 122.29(5) . . ?
C8 N2 Co1 111.77(3) . . ?
C26 C21 C22 119.06(5) . . ?
C20 C21 C22 123.36(5) . . ?
C20 C21 C26 117.57(5) . . ?
C22 C23 C24 121.75(6) . . ?
C25 C24 C23 120.80(6) . . ?
C19 C20 C21 120.32(5) . . ?
C20 C19 C18 118.49(6) . . ?
C11 C16 C15 120.46(6) . . ?
C33 C28 C27 119.49(5) . . ?
C33 C28 C29 120.23(6) . . ?
C29 C28 C27 120.26(6) . . ?
C32 C33 C28 120.48(6) . . ?
C3 C2 C1 119.28(6) . . ?
C31 C30 C29 121.34(6) . . ?
C6 C5 C4 118.80(5) . . ?
C14 C13 C12 121.08(7) . . ?
C15 C14 C13 120.08(6) . . ?
C30 C31 C32 120.04(7) . . ?
C28 C29 C34 121.47(6) . . ?
C30 C29 C28 118.38(6) . . ?
C30 C29 C34 120.15(6) . . ?
C33 C32 C31 119.53(7) . . ?
N4 C25 C26 114.29(5) . . ?
C24 C25 N4 128.08(5) . . ?
C24 C25 C26 117.62(5) . . ?
C8 C7 C6 120.52(6) . . ?
N1 C1 C2 122.70(7) . . ?
C2 C3 C4 119.56(6) . . ?
C5 C6 C7 122.35(6) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-31
_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_el-01-86a
_database_code_depnum_ccdc_archive 'CCDC 1850726'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.05.31 svn.r3508 for OlexSys, GUI svn.r5510)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 Co N4 O2'
_chemical_formula_sum            'C34 H24 Co N4 O2'
_chemical_formula_weight         579.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C136 H96 Co4 N16 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3650 3.6140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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                   11.1539(3)
_cell_length_b                   16.6946(4)
_cell_length_c                   14.6989(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.257(2)
_cell_angle_gamma                90
_cell_volume                     2701.42(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8710
_cell_measurement_theta_min      4.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  0.69716
_exptl_absorpt_correction_T_min  0.67847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 8 0.0324
0 -6 -8 0.0324
7 -1 0 0.0781
-7 1 0 0.0781
0 -9 5 0.0232
0 9 -5 0.0232

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0283 6.0620 7.9782 -0.9635 -0.3215 0.0062
-0.0283 -6.0620 -7.9782 0.9635 0.3215 -0.0062
7.0062 -1.0272 -0.0437 -0.0761 -0.0023 0.9809
-7.0062 1.0272 0.0437 0.0761 0.0023 -0.9809
-0.0057 -8.9408 5.0309 0.3147 -0.9131 0.1851
0.0057 8.9408 -5.0309 -0.3147 0.9131 -0.1851

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11024
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        65.069
_diffrn_reflns_theta_max         65.069
_diffrn_reflns_theta_min         4.016
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  77.00   0.50    5.05    --   18.43  57.00  30.00   54
  2  ω      1.00  42.00   0.50    5.05    --   18.43  57.00  30.00   82
  3  ω     68.00 138.00   0.50   20.20    --  110.00 164.00 -26.00  140
  4  ω    120.00 147.00   0.50   20.20    --  110.00 116.00-174.00   54
  5  ω    135.00 136.00   0.50   20.20    --  110.00  30.00 -60.00    2
  6  ω    105.00 177.00   0.50   20.20    --  110.00  30.00   0.00  144
  7  ω    115.00 140.00   0.50   12.00    --  110.00-166.00 -48.00   50
  8  ω    -92.00 -40.00   0.50    5.05    --  -18.43-178.00  90.00  104
  9  ω    -55.00   7.00   0.50    5.05    --  -18.43 -77.00-150.00  124
 10  ω    -89.00 -40.00   0.50    5.05    --  -18.43-178.00-120.00   98
 11  ω      1.00  46.00   0.50    5.05    --   18.43  57.00-180.00   90
 12  ω   -161.00 -66.00   0.50   12.00    --  -88.50 -15.00  90.00  190
 13  ω    -99.00 -42.00   0.50   12.00    --  -88.50  45.00-180.00  114
 14  ω     45.00 106.00   0.50   12.00    --  110.00 -95.00 120.00  122
 15  ω     40.00  76.00   0.50   12.00    --  110.00-125.00 -30.00   72
 16  ω     43.00  69.00   0.50   12.00    --  110.00 -61.00  60.00   52
 17  ω    127.00 178.00   0.50   12.00    --  110.00 125.00-150.00  102
 18  ω    127.00 177.00   0.50   12.00    --  110.00  61.00-180.00  100
 19  ω     40.00 125.00   0.50   12.00    --  110.00 -61.00-120.00  170
 20  ω     87.00 130.00   0.50   12.00    --  110.00 -61.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0218553000
_diffrn_orient_matrix_UB_12      -0.0722194000
_diffrn_orient_matrix_UB_13      -0.0658190000
_diffrn_orient_matrix_UB_21      0.0073166000
_diffrn_orient_matrix_UB_22      0.0556382000
_diffrn_orient_matrix_UB_23      -0.0826040000
_diffrn_orient_matrix_UB_31      0.1379527000
_diffrn_orient_matrix_UB_32      -0.0144484000
_diffrn_orient_matrix_UB_33      0.0112657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3700
_reflns_number_total             4486
_reflns_odcompleteness_completeness 96.73
_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 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+1.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 C5, C4
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C5, C6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C6, C7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C7, C8
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C8, N2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N2, C10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C10, O1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C10, C11
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C11, C12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C12, C17
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C12, C13
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C13, C14
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C14, C15
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C15, C16
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C16, C33
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C33, C32, C31, C30, C29, C28, C27, C34
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C28, C27, O2, N4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N4, C25, C26, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N3, C18, C19, C20, C21, C26, C25
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N1, C9, C8, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C4
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C9, N1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C9, C8
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C4, C9
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C12, Co1, N1, N3, N4, N2, C9, C1, C26, C18, C27, C25, C8, C10, C4, C2, C21,
 C19, O2, C28, C24, C7, O1, C11, C3, C5, C22, C20, C33, C29, C23, C6, C16, C32,
 C34, C30, C17, C13, C15, C31, C14
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C22(H22), C18(H18), C32(H32), C3(H3), C6(H6), C15(H15), C31(H31),
 C5(H5), C14(H14), C13(H13), C23(H23), C2(H2), C7(H7), C20(H20), C24(H24),
 C30(H30), C19(H19)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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 0.37360(6) 0.42673(3) 0.70107(4) 0.0142(2) Uani 1 1 d . U . . .
O1 O 0.4508(3) 0.65336(16) 0.61200(17) 0.0197(5) Uani 1 1 d . U . . .
O2 O 0.0922(3) 0.42618(15) 0.85456(18) 0.0198(5) Uani 1 1 d . U . . .
N1 N 0.5427(3) 0.39313(19) 0.7621(2) 0.0162(5) Uani 1 1 d . U . . .
N3 N 0.3029(3) 0.35008(18) 0.5996(2) 0.0178(5) Uani 1 1 d . U . . .
N4 N 0.2220(3) 0.4016(2) 0.7489(2) 0.0180(5) Uani 1 1 d . U . . .
N2 N 0.4566(3) 0.52815(19) 0.6814(2) 0.0165(5) Uani 1 1 d . U . . .
C9 C 0.6250(4) 0.4542(2) 0.7613(2) 0.0144(6) Uani 1 1 d . U . . .
C28 C 0.2594(4) 0.5138(2) 0.8529(2) 0.0176(5) Uani 1 1 d . U . . .
C26 C 0.1968(4) 0.3163(2) 0.6168(2) 0.0168(6) Uani 1 1 d . U . . .
C1 C 0.5815(4) 0.3243(2) 0.8021(2) 0.0176(6) Uani 1 1 d . U . . .
H1 H 0.524849 0.281795 0.802226 0.021 Uiso 1 1 calc R . . . .
C11 C 0.2648(4) 0.5874(2) 0.6213(3) 0.0162(5) Uani 1 1 d . U . . .
C33 C 0.2672(4) 0.5796(2) 0.7947(3) 0.0170(6) Uani 1 1 d . U . . .
C8 C 0.5806(4) 0.5282(2) 0.7186(2) 0.0161(6) Uani 1 1 d . U . . .
C22 C 0.0257(4) 0.2252(2) 0.5782(3) 0.0224(7) Uani 1 1 d . U . . .
H22 H -0.017438 0.186186 0.538807 0.027 Uiso 1 1 calc R . . . .
C27 C 0.1821(4) 0.4426(2) 0.8184(3) 0.0170(5) Uani 1 1 d . U . . .
C21 C 0.1334(4) 0.2587(2) 0.5567(2) 0.0207(6) Uani 1 1 d . U . . .
C12 C 0.1999(4) 0.5923(2) 0.5312(3) 0.0179(6) Uani 1 1 d . U . . .
C29 C 0.3183(4) 0.5154(2) 0.9448(2) 0.0184(7) Uani 1 1 d . U . . .
C4 C 0.7486(4) 0.4464(2) 0.8025(2) 0.0174(6) Uani 1 1 d . U . . .
C10 C 0.4007(4) 0.5935(2) 0.6377(2) 0.0152(5) Uani 1 1 d . U . . .
C18 C 0.3458(4) 0.3297(2) 0.5229(3) 0.0218(7) Uani 1 1 d . U . . .
H18 H 0.419012 0.353471 0.510790 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2019(4) 0.5813(2) 0.6972(3) 0.0169(5) Uani 1 1 d . U . . .
C32 C 0.3361(4) 0.6466(2) 0.8300(3) 0.0200(8) Uani 1 1 d . U . . .
H32 H 0.342200 0.691494 0.791327 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7844(4) 0.3719(2) 0.8438(3) 0.0206(7) Uani 1 1 d . U . . .
H3 H 0.866472 0.363821 0.871455 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7834(4) 0.5829(2) 0.7629(3) 0.0216(7) Uani 1 1 d . U . . .
H6 H 0.836629 0.627493 0.763883 0.026 Uiso 1 1 calc R . . . .
C15 C 0.0761(4) 0.5800(2) 0.6819(3) 0.0202(7) Uani 1 1 d . U . . .
H15 H 0.033436 0.575817 0.732685 0.024 Uiso 1 1 calc R . . . .
C17 C 0.2642(4) 0.5967(3) 0.4482(3) 0.0272(9) Uani 1 1 d . U . . .
H17A H 0.301113 0.649759 0.445513 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.205453 0.587677 0.392014 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.327582 0.555591 0.453390 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.3948(4) 0.6479(2) 0.9201(3) 0.0210(8) Uani 1 1 d . U . . .
H31 H 0.440645 0.693514 0.943318 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8280(4) 0.5116(2) 0.8020(3) 0.0214(7) Uani 1 1 d . U . . .
H5 H 0.911267 0.506738 0.828185 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0117(4) 0.5846(2) 0.5930(3) 0.0228(7) Uani 1 1 d . U . . .
H14 H -0.074559 0.584003 0.583218 0.027 Uiso 1 1 calc R . . . .
C13 C 0.0732(4) 0.5900(2) 0.5187(3) 0.0214(7) Uani 1 1 d . U . . .
H13 H 0.028379 0.592262 0.458065 0.026 Uiso 1 1 calc R . . . .
C23 C -0.0168(4) 0.2494(2) 0.6565(3) 0.0236(7) Uani 1 1 d . U . . .
H23 H -0.089589 0.226616 0.670849 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7025(4) 0.3116(2) 0.8442(3) 0.0201(7) Uani 1 1 d . U . . .
H2 H 0.726549 0.261716 0.872555 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1519(4) 0.3416(2) 0.6982(2) 0.0169(6) Uani 1 1 d . U . . .
C7 C 0.6614(4) 0.5914(2) 0.7216(3) 0.0201(7) Uani 1 1 d . U . . .
H7 H 0.633851 0.641390 0.695271 0.024 Uiso 1 1 calc R . . . .
C20 C 0.1830(4) 0.2387(2) 0.4764(3) 0.0226(7) Uani 1 1 d . U . . .
H20 H 0.143563 0.200194 0.434260 0.027 Uiso 1 1 calc R . . . .
C24 C 0.0457(4) 0.3074(2) 0.7161(3) 0.0209(6) Uani 1 1 d . U . . .
H24 H 0.013904 0.323115 0.769527 0.025 Uiso 1 1 calc R . . . .
C34 C 0.3102(4) 0.4442(2) 1.0076(3) 0.0234(9) Uani 1 1 d . U . . .
H34A H 0.225584 0.436489 1.016112 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.360716 0.454008 1.067464 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.338969 0.395995 0.979681 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.3867(4) 0.5820(2) 0.9769(3) 0.0227(8) Uani 1 1 d . U . . .
H30 H 0.428630 0.582657 1.038510 0.027 Uiso 1 1 calc R . . . .
C19 C 0.2856(4) 0.2741(2) 0.4601(3) 0.0241(7) Uani 1 1 d . U . . .
H19 H 0.317555 0.261490 0.405717 0.029 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 N1 2.033(3) . ?
Co1 N3 2.027(3) . ?
Co1 N4 1.978(4) . ?
Co1 N2 1.973(3) . ?
O1 C10 1.234(5) . ?
O2 C27 1.240(5) . ?
N1 C9 1.373(5) . ?
N1 C1 1.331(5) . ?
N3 C26 1.371(5) . ?
N3 C18 1.337(5) . ?
N4 C27 1.361(5) . ?
N4 C25 1.409(5) . ?
N2 C8 1.403(5) . ?
N2 C10 1.365(5) . ?
C9 C8 1.437(5) . ?
C9 C4 1.420(6) . ?
C28 C33 1.405(5) . ?
C28 C27 1.507(5) . ?
C28 C29 1.403(5) . ?
C26 C21 1.415(5) . ?
C26 C25 1.433(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.408(6) . ?
C11 C12 1.406(5) . ?
C11 C10 1.499(6) . ?
C11 C16 1.413(6) . ?
C33 C16 1.499(5) . ?
C33 C32 1.407(5) . ?
C8 C7 1.383(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.406(6) . ?
C22 C23 1.374(6) . ?
C21 C20 1.422(6) . ?
C12 C17 1.513(6) . ?
C12 C13 1.396(6) . ?
C29 C34 1.516(5) . ?
C29 C30 1.388(5) . ?
C4 C3 1.412(5) . ?
C4 C5 1.405(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(5) . ?
C16 C15 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.360(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(6) . ?
C6 C7 1.406(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.392(5) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.412(5) . ?
C2 H2 0.9500 . ?
C25 C24 1.377(6) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.344(6) . ?
C24 H24 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?

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
N3 Co1 N1 111.98(13) . . ?
N4 Co1 N1 124.77(13) . . ?
N4 Co1 N3 82.78(14) . . ?
N2 Co1 N1 82.96(13) . . ?
N2 Co1 N3 124.77(13) . . ?
N2 Co1 N4 132.99(14) . . ?
C9 N1 Co1 111.4(2) . . ?
C1 N1 Co1 130.2(3) . . ?
C1 N1 C9 118.4(3) . . ?
C26 N3 Co1 111.7(2) . . ?
C18 N3 Co1 129.1(3) . . ?
C18 N3 C26 119.2(3) . . ?
C27 N4 Co1 124.1(3) . . ?
C27 N4 C25 122.3(4) . . ?
C25 N4 Co1 113.3(3) . . ?
C8 N2 Co1 113.6(2) . . ?
C10 N2 Co1 124.4(3) . . ?
C10 N2 C8 122.0(3) . . ?
N1 C9 C8 117.3(4) . . ?
N1 C9 C4 122.2(3) . . ?
C4 C9 C8 120.5(4) . . ?
C33 C28 C27 120.0(3) . . ?
C29 C28 C33 120.4(4) . . ?
C29 C28 C27 119.5(3) . . ?
N3 C26 C21 121.6(4) . . ?
N3 C26 C25 117.5(3) . . ?
C21 C26 C25 120.9(4) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C16 120.1(4) . . ?
C16 C11 C10 119.7(3) . . ?
C28 C33 C16 121.9(3) . . ?
C28 C33 C32 118.7(4) . . ?
C32 C33 C16 119.3(3) . . ?
N2 C8 C9 114.7(3) . . ?
C7 C8 N2 127.5(3) . . ?
C7 C8 C9 117.7(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
O2 C27 N4 126.5(4) . . ?
O2 C27 C28 119.3(3) . . ?
N4 C27 C28 114.2(4) . . ?
C26 C21 C20 117.1(4) . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 C20 123.6(4) . . ?
C11 C12 C17 121.6(4) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C17 119.7(3) . . ?
C28 C29 C34 120.4(4) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C34 120.3(3) . . ?
C3 C4 C9 116.9(4) . . ?
C5 C4 C9 119.7(4) . . ?
C5 C4 C3 123.4(4) . . ?
O1 C10 N2 126.6(4) . . ?
O1 C10 C11 120.1(3) . . ?
N2 C10 C11 113.3(3) . . ?
N3 C18 H18 119.2 . . ?
N3 C18 C19 121.7(4) . . ?
C19 C18 H18 119.2 . . ?
C11 C16 C33 121.9(4) . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 C33 118.6(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
N4 C25 C26 114.4(4) . . ?
C24 C25 N4 128.0(4) . . ?
C24 C25 C26 117.6(4) . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C9 C8 -0.6(4) . . . . ?
Co1 N1 C9 C4 177.9(3) . . . . ?
Co1 N1 C1 C2 -177.8(3) . . . . ?
Co1 N3 C26 C21 -177.8(3) . . . . ?
Co1 N3 C26 C25 2.4(4) . . . . ?
Co1 N3 C18 C19 179.0(3) . . . . ?
Co1 N4 C27 O2 -175.1(3) . . . . ?
Co1 N4 C27 C28 3.9(4) . . . . ?
Co1 N4 C25 C26 -6.1(4) . . . . ?
Co1 N4 C25 C24 176.2(3) . . . . ?
Co1 N2 C8 C9 1.8(4) . . . . ?
Co1 N2 C8 C7 -175.5(3) . . . . ?
Co1 N2 C10 O1 -168.7(3) . . . . ?
Co1 N2 C10 C11 11.1(4) . . . . ?
N1 C9 C8 N2 -0.8(5) . . . . ?
N1 C9 C8 C7 176.8(3) . . . . ?
N1 C9 C4 C3 0.8(5) . . . . ?
N1 C9 C4 C5 -178.2(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N3 C26 C21 C22 179.3(3) . . . . ?
N3 C26 C21 C20 -1.3(5) . . . . ?
N3 C26 C25 N4 2.4(5) . . . . ?
N3 C26 C25 C24 -179.6(3) . . . . ?
N3 C18 C19 C20 -1.1(6) . . . . ?
N4 C25 C24 C23 177.7(4) . . . . ?
N2 C8 C7 C6 178.8(4) . . . . ?
C9 N1 C1 C2 0.6(5) . . . . ?
C9 C8 C7 C6 1.6(6) . . . . ?
C9 C4 C3 C2 -0.8(6) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C28 C33 C16 C11 -118.6(4) . . . . ?
C28 C33 C16 C15 63.9(5) . . . . ?
C28 C33 C32 C31 -0.1(6) . . . . ?
C28 C29 C30 C31 1.9(7) . . . . ?
C26 N3 C18 C19 -0.5(6) . . . . ?
C26 C21 C20 C19 -0.2(6) . . . . ?
C26 C25 C24 C23 0.0(6) . . . . ?
C1 N1 C9 C8 -179.3(3) . . . . ?
C1 N1 C9 C4 -0.7(5) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C16 C15 C14 -0.1(6) . . . . ?
C33 C28 C27 O2 -115.4(4) . . . . ?
C33 C28 C27 N4 65.4(5) . . . . ?
C33 C28 C29 C34 -179.8(4) . . . . ?
C33 C28 C29 C30 -1.6(6) . . . . ?
C33 C16 C15 C14 177.5(4) . . . . ?
C33 C32 C31 C30 0.4(6) . . . . ?
C8 N2 C10 O1 12.7(6) . . . . ?
C8 N2 C10 C11 -167.6(3) . . . . ?
C8 C9 C4 C3 179.4(3) . . . . ?
C8 C9 C4 C5 0.4(5) . . . . ?
C22 C21 C20 C19 179.1(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C27 N4 C25 C26 168.2(3) . . . . ?
C27 N4 C25 C24 -9.5(6) . . . . ?
C27 C28 C33 C16 -1.0(6) . . . . ?
C27 C28 C33 C32 177.4(4) . . . . ?
C27 C28 C29 C34 3.5(6) . . . . ?
C27 C28 C29 C30 -178.3(4) . . . . ?
C21 C26 C25 N4 -177.4(3) . . . . ?
C21 C26 C25 C24 0.6(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C21 C20 C19 C18 1.4(6) . . . . ?
C12 C11 C10 O1 57.9(5) . . . . ?
C12 C11 C10 N2 -121.8(4) . . . . ?
C12 C11 C16 C33 -177.2(3) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C29 C28 C33 C16 -177.7(4) . . . . ?
C29 C28 C33 C32 0.7(6) . . . . ?
C29 C28 C27 O2 61.3(5) . . . . ?
C29 C28 C27 N4 -117.8(4) . . . . ?
C4 C9 C8 N2 -179.4(3) . . . . ?
C4 C9 C8 C7 -1.8(5) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
C10 N2 C8 C9 -179.4(3) . . . . ?
C10 N2 C8 C7 3.4(6) . . . . ?
C10 C11 C12 C17 5.3(6) . . . . ?
C10 C11 C12 C13 -177.2(3) . . . . ?
C10 C11 C16 C33 -0.9(5) . . . . ?
C10 C11 C16 C15 176.6(3) . . . . ?
C18 N3 C26 C21 1.7(5) . . . . ?
C18 N3 C26 C25 -178.1(3) . . . . ?
C16 C11 C12 C17 -178.4(4) . . . . ?
C16 C11 C12 C13 -0.9(6) . . . . ?
C16 C11 C10 O1 -118.5(4) . . . . ?
C16 C11 C10 N2 61.8(4) . . . . ?
C16 C33 C32 C31 178.3(4) . . . . ?
C16 C15 C14 C13 0.5(6) . . . . ?
C32 C33 C16 C11 63.1(5) . . . . ?
C32 C33 C16 C15 -114.5(4) . . . . ?
C32 C31 C30 C29 -1.3(7) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C15 C14 C13 C12 -1.1(6) . . . . ?
C17 C12 C13 C14 178.8(4) . . . . ?
C5 C4 C3 C2 178.2(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C23 C22 C21 C26 0.6(6) . . . . ?
C23 C22 C21 C20 -178.7(4) . . . . ?
C25 N4 C27 O2 11.2(6) . . . . ?
C25 N4 C27 C28 -169.8(3) . . . . ?
C25 C26 C21 C22 -0.9(5) . . . . ?
C25 C26 C21 C20 178.4(3) . . . . ?
C7 C6 C5 C4 -1.6(6) . . . . ?
C34 C29 C30 C31 -179.9(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-86A
_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 6.063
_oxdiff_exptl_absorpt_empirical_full_min 0.149
####################################################################### 
# 
# 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_el-01-217
_database_code_depnum_ccdc_archive 'CCDC 1988219'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_el-01-217           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted to a maximum 
sine(theta_max)/wavelength of 0.513. The data was good enough 
to determine the chemical connectivity.  We have an analogous 
structure on higher resolution data with pyridine instead of water 
in the sixth coordination sphere.
;
# end Validation Reply Form
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 Co N4 O3, C4 H8 O'
_chemical_formula_sum            'C38 H35 Co N4 O4'
_chemical_formula_weight         670.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152  H136  Co4  N14  O18  '
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5135(5)
_cell_length_b                   16.2562(4)
_cell_length_c                   17.4421(8)
_cell_angle_alpha                87.763(3)
_cell_angle_beta                 69.624(4)
_cell_angle_gamma                70.719(3)
_cell_volume                     3627.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      54.8120
_cell_measurement_theta_min      3.5190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0444
-1 0 -1 0.0444
2 5 4 0.0528
-2 -5 -4 0.0528
-1 -5 0 0.0614
1 5 0 0.0614
-3 2 5 0.0808
3 -2 -5 0.0808
0 -5 -2 0.0533
0 5 2 0.0533
1 -5 2 0.0491
-1 5 -2 0.0491
4 0 5 0.0461
-4 0 -5 0.0461
5 4 3 0.0633
-5 -4 -3 0.0633
-5 0 -2 0.0633
5 0 2 0.0633
1 1 5 0.0671

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0012 1.0009 -0.1189 -0.0271 -0.0211
-0.9998 -0.0012 -1.0009 0.1189 0.0271 0.0211
2.0073 5.0145 4.0143 -0.2808 -0.0606 0.5104
-2.0073 -5.0145 -4.0143 0.2808 0.0606 -0.5104
-1.0092 -5.0129 -0.0104 -0.0236 0.2197 -0.4238
1.0092 5.0129 0.0104 0.0236 -0.2197 0.4238
-3.0002 2.0019 5.0093 -0.1055 0.5259 0.5430
3.0002 -2.0019 -5.0093 0.1055 -0.5259 -0.5430
-0.0078 -5.0120 -2.0124 0.0429 0.0063 -0.5527
0.0078 5.0120 2.0124 -0.0429 -0.0063 0.5527
0.9903 -5.0105 1.9915 -0.2614 0.1655 -0.4661
-0.9903 5.0105 -1.9915 0.2614 -0.1655 0.4661
3.9985 0.0049 5.0047 -0.5375 -0.0464 -0.0487
-3.9985 -0.0049 -5.0047 0.5375 0.0464 0.0487
5.0071 4.0153 3.0111 -0.4064 -0.3642 0.2072
-5.0071 -4.0153 -3.0111 0.4064 0.3642 -0.2072
-5.0005 -0.0058 -2.0017 0.4092 0.3219 0.2134
5.0005 0.0058 2.0017 -0.4092 -0.3219 -0.2134
0.9993 1.0040 5.0070 -0.3500 0.1951 0.2187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        54.242
_diffrn_reflns_theta_max         54.242
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω 93.00 122.00 0.50 5.00 -- 65.75 125.00 120.00 58
 2 ω -11.00 31.00 0.50 1.00 -- 0.47 94.00 10.00 84
 3 ω -93.00 -21.00 0.50 5.00 -- -64.81 94.00 10.00 144
 4 ω 46.00 126.00 0.50 5.00 -- 65.75 77.00 90.00 160
 5 ω -84.00 6.00 0.50 5.00 -- -64.81 77.00 0.00 180
 6 ω 29.00 65.00 0.50 1.00 -- 0.47 57.00 120.00 72
 7 ω -71.00 -38.00 0.50 5.00 -- -64.81 38.00-180.00 66
 8 ω -28.00 6.00 0.50 5.00 -- -64.81 38.00-180.00 68
 9 ω -11.00 23.00 0.50 1.00 -- 0.47 57.00 120.00 68
 10 ω 3.00 28.00 0.50 1.00 -- 0.47 38.00-180.00 50
 11 ω -62.00 -12.00 0.50 5.00 -- -64.81 38.00 -30.00 100
 12 ω -24.00 2.00 0.50 1.00 -- 0.47 -38.00 0.00 52
 13 ω -69.00 -44.00 0.50 1.00 -- 0.47 -38.00 0.00 50
 14 ω -136.00 -44.00 0.50 5.00 -- -64.81 -77.00 -90.00 184
 15 ω 19.00 94.00 0.50 5.00 -- 65.75 -94.00-100.00 150
 16 ω -132.00 -84.00 0.50 5.00 -- -64.81 -94.00-100.00 96
 17 ω -3.00 97.00 0.50 5.00 -- 65.75 -99.00-150.00 200
 18 ω -109.00 -83.00 0.50 5.00 -- -64.81 -99.00 0.00 52
 19 ω -137.00 -83.00 0.50 5.00 -- -64.81 -99.00-180.00 108
 20 ω -135.00 -84.00 0.50 5.00 -- -64.81 -99.00 60.00 102
 21 ω 34.00 103.00 0.50 5.00 -- 65.75-125.00-150.00 138
 22 ω 35.00 100.00 0.50 5.00 -- 65.75-125.00 150.00 130
 23 ω 36.00 63.00 0.50 5.00 -- 65.75-125.00 120.00 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SYNERGY diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0571104000
_diffrn_orient_matrix_UB_12      0.0163310000
_diffrn_orient_matrix_UB_13      -0.0617877000
_diffrn_orient_matrix_UB_21      -0.0891561000
_diffrn_orient_matrix_UB_22      -0.0260074000
_diffrn_orient_matrix_UB_23      0.0619818000
_diffrn_orient_matrix_UB_31      -0.0571378000
_diffrn_orient_matrix_UB_32      0.0959771000
_diffrn_orient_matrix_UB_33      0.0358293000
_diffrn_radiation_monochromator  'multilayer 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_current           1.0
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6458
_reflns_number_total             8867
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     54.18
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²+14.2508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2488
_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, All O(H,H) groups
2. Restrained distances
 C72-C71 = C70-C69
 1.52 with sigma of 0.001
 H1B-O1 = O1-H1A
 0.975 with sigma of 0.002
 H4A-O4 = O4-H4B
 0.975 with sigma of 0.002
 H1B-H1A
 1.557 with sigma of 0.005
 H4A-H4B
 1.557 with sigma of 0.005
 O7-C69 \\sim O7-C72
 with sigma of 0.002
 O6-H4A \\sim O3-H1B
 with sigma of 0.002
 Co1-H1A \\sim Co1-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C70) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 O7, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O8, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N3, N1, O3, Co1, O1, N4, N2, C3, C27, C28, C1, C9, C11, C10, C26, C18, C2, C4,
  C31, C29, O2, C17, C12, C14, C34, C19, C7, C5, C30, C32, C16, C13, C15, C33,
 C24, C20, C8, C6, C23, C25, C21, C22
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O5, Co2, O4, N6, N7, N5, N8, C37, C44, C45, C52, C60, C35, C43, C61, C62, C36,
  C38, C48, C46, O6, C53, C68, C51, C65, C63, C41, C39, C47, C49, C54, C58, C67,
  C50, C64, C66, C40, C42, C55, C59, C57, C56
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C76(H76A,H76B), C69(H69A,
 H69B), C75(H75A,H75B), C71(H71A,H71B), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C34(H34), C13(H13), C38(H38), C46(H46), C64(H64), C40(H40),
 C28(H28), C63(H63), C12(H12), C62(H62), C45(H45), C30(H30), C39(H39), C24(H24),
  C5(H5), C68(H68), C47(H47), C67(H67), C29(H29), C17(H17), C32(H32), C4(H4),
 C51(H51), C66(H66), C33(H33), C49(H49), C58(H58), C55(H55), C16(H16), C6(H6),
 C50(H50), C15(H15), C22(H22), C23(H23), C21(H21), C57(H57), C56(H56)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C42(H42A,H42B,H42C), C25(H25A,H25B,H25C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.03547(9) 0.73993(7) 0.07334(7) 0.0319(3) Uani 1 1 d D . . . .
Co2 Co 0.37980(9) 0.78878(7) 0.49889(7) 0.0308(3) Uani 1 1 d . . . . .
O6 O 0.3188(4) 0.9104(3) 0.3612(3) 0.0425(11) Uani 1 1 d D . . . .
O1 O 1.0550(4) 0.8191(3) 0.1427(3) 0.0381(7) Uani 1 1 d D . . . .
H1A H 1.035(3) 0.800(3) 0.1981(11) 0.057 Uiso 1 1 d D U . . .
H1B H 1.1302(8) 0.807(4) 0.1245(19) 0.057 Uiso 1 1 d D U . . .
O4 O 0.2741(4) 0.9052(3) 0.5145(3) 0.0380(6) Uani 1 1 d D . . . .
H4A H 0.282(4) 0.919(3) 0.4580(9) 0.057 Uiso 1 1 d D U . . .
H4B H 0.2036(19) 0.903(4) 0.540(3) 0.057 Uiso 1 1 d D U . . .
O5 O 0.2751(4) 0.7857(4) 0.7434(3) 0.0540(13) Uani 1 1 d . . . . .
O3 O 1.2436(4) 0.7764(3) 0.0572(3) 0.0431(10) Uani 1 1 d D . . . .
O2 O 0.7457(4) 0.7861(4) 0.2341(3) 0.0525(13) Uani 1 1 d . . . . .
N4 N 1.0216(5) 0.6635(4) 0.0003(4) 0.0374(6) Uani 1 1 d . . . . .
N1 N 0.8912(5) 0.7935(4) 0.1263(4) 0.0386(6) Uani 1 1 d . . . . .
N6 N 0.4902(5) 0.8459(4) 0.4790(4) 0.0382(5) Uani 1 1 d . . . . .
N7 N 0.3961(5) 0.7701(4) 0.3827(4) 0.0379(5) Uani 1 1 d . . . . .
N2 N 1.0177(5) 0.8361(4) -0.0018(4) 0.0380(6) Uani 1 1 d . . . . .
N3 N 1.1863(5) 0.6792(4) 0.0148(4) 0.0390(5) Uani 1 1 d . . . . .
O8 O 0.0657(5) 0.9434(4) 0.5964(4) 0.0766(14) Uani 1 1 d . . . . .
N5 N 0.3675(5) 0.8026(4) 0.6096(4) 0.0382(5) Uani 1 1 d . . . . .
O7 O 1.0079(5) 0.8189(4) 0.3067(4) 0.0834(16) Uani 1 1 d D . . . .
N8 N 0.4842(5) 0.6760(4) 0.4769(4) 0.0377(5) Uani 1 1 d . . . . .
C52 C 0.3766(6) 0.8330(5) 0.3328(5) 0.0379(8) Uani 1 1 d . . . . .
C61 C 0.5003(6) 0.6328(5) 0.4041(4) 0.0349(10) Uani 1 1 d . . . . .
C41 C 0.1678(6) 0.6964(5) 0.6751(5) 0.0365(11) Uani 1 1 d . . . . .
C36 C 0.2433(6) 0.7343(4) 0.6296(4) 0.0343(10) Uani 1 1 d . . . . .
C35 C 0.2960(6) 0.7755(5) 0.6679(5) 0.0379(11) Uani 1 1 d . . . . .
C44 C 0.4971(6) 0.8671(5) 0.5515(5) 0.0384(11) Uani 1 1 d . . . . .
C27 C 1.1122(6) 0.5972(5) -0.0403(4) 0.0351(11) Uani 1 1 d . . . . .
C60 C 0.4470(6) 0.6810(5) 0.3545(5) 0.0377(10) Uani 1 1 d . . . . .
C11 C 1.0861(6) 0.8520(5) -0.0684(5) 0.0386(14) Uani 1 1 d . . . . .
H11 H 1.156175 0.812989 -0.087615 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8411(6) 0.7570(5) 0.1927(5) 0.0382(13) Uani 1 1 d . . . . .
C31 C 1.1133(6) 0.5294(5) -0.0882(4) 0.0355(11) Uani 1 1 d . . . . .
C2 C 0.9175(6) 0.6792(5) 0.2105(4) 0.0377(13) Uani 1 1 d . . . . .
C9 C 0.8454(6) 0.8706(5) 0.0959(5) 0.0395(13) Uani 1 1 d . . . . .
C43 C 0.4285(6) 0.8471(5) 0.6245(5) 0.0389(11) Uani 1 1 d . . . . .
C65 C 0.5630(6) 0.5433(5) 0.3829(4) 0.0348(11) Uani 1 1 d . . . . .
C48 C 0.5681(6) 0.9087(5) 0.5542(5) 0.0389(11) Uani 1 1 d . . . . .
C34 C 1.2924(6) 0.5300(5) -0.0602(5) 0.0421(14) Uani 1 1 d . . . . .
H34 H 1.353627 0.528576 -0.050914 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8843(6) 0.9675(5) -0.0161(5) 0.0398(14) Uani 1 1 d . . . . .
C10 C 0.9174(6) 0.8919(5) 0.0240(4) 0.0350(12) Uani 1 1 d . . . . .
C7 C 0.8891(6) 0.6279(5) 0.2770(5) 0.0399(14) Uani 1 1 d . . . . .
C13 C 0.9604(6) 0.9810(5) -0.0867(4) 0.0381(13) Uani 1 1 d . . . . .
H13 H 0.942165 1.030013 -0.116652 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2748(6) 0.7344(5) 0.5433(5) 0.0375(5) Uani 1 1 d . . . . .
C26 C 1.2035(6) 0.6013(5) -0.0300(5) 0.0380(11) Uani 1 1 d . . . . .
C38 C 0.2307(6) 0.6971(5) 0.5022(5) 0.0380(11) Uani 1 1 d . . . . .
H38 H 0.250063 0.697571 0.444312 0.046 Uiso 1 1 calc R U . . .
C19 C 1.3733(6) 0.6745(5) -0.0490(5) 0.0413(8) Uani 1 1 d . . . . .
C46 C 0.6250(6) 0.9039(5) 0.4079(5) 0.0465(13) Uani 1 1 d . . . . .
H46 H 0.668972 0.914916 0.356727 0.056 Uiso 1 1 calc R U . . .
C64 C 0.6160(6) 0.5042(5) 0.4357(4) 0.0381(12) Uani 1 1 d . . . . .
H64 H 0.660656 0.444893 0.423350 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1275(6) 0.6587(5) 0.6294(5) 0.0389(12) Uani 1 1 d . . . . .
H40 H 0.077333 0.631961 0.657461 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9350(6) 0.6659(5) -0.0105(5) 0.0396(13) Uani 1 1 d . . . . .
H28 H 0.871833 0.711824 0.017767 0.048 Uiso 1 1 calc R U . . .
C63 C 0.6050(6) 0.5488(5) 0.5032(5) 0.0392(13) Uani 1 1 d . . . . .
H63 H 0.643368 0.522058 0.537268 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0580(6) 0.9252(5) -0.1116(5) 0.0434(15) Uani 1 1 d . . . . .
H12 H 1.109184 0.934912 -0.159117 0.052 Uiso 1 1 calc R U . . .
C62 C 0.5371(6) 0.6341(5) 0.5226(5) 0.0371(12) Uani 1 1 d . . . . .
H62 H 0.528113 0.664132 0.571771 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5517(6) 0.8643(5) 0.4106(5) 0.0394(12) Uani 1 1 d . . . . .
H45 H 0.546291 0.850206 0.360387 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0220(6) 0.5335(5) -0.0991(5) 0.0403(13) Uani 1 1 d . . . . .
H30 H 1.021051 0.488523 -0.131759 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1572(6) 0.6587(5) 0.5464(5) 0.0415(13) Uani 1 1 d . . . . .
H39 H 0.127633 0.632152 0.518010 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4296(6) 0.8178(5) 0.2402(5) 0.0370(8) Uani 1 1 d . . . . .
C24 C 1.3936(7) 0.6875(5) -0.1316(5) 0.0472(15) Uani 1 1 d . . . . .
H24 H 1.337379 0.713196 -0.150570 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0730(6) 0.5421(5) 0.2373(5) 0.0471(16) Uani 1 1 d . . . . .
H5 H 1.126663 0.495299 0.246808 0.057 Uiso 1 1 calc R U . . .
C68 C 0.4438(6) 0.6368(5) 0.2885(5) 0.0436(14) Uani 1 1 d . . . . .
H68 H 0.403554 0.666522 0.256586 0.052 Uiso 1 1 calc R U . . .
C18 C 1.2626(6) 0.7101(5) 0.0116(5) 0.0419(7) Uani 1 1 d . . . . .
C47 C 0.6327(6) 0.9262(5) 0.4788(5) 0.0451(14) Uani 1 1 d . . . . .
H47 H 0.681656 0.953586 0.477619 0.054 Uiso 1 1 calc R U . . .
C67 C 0.5025(7) 0.5465(5) 0.2710(5) 0.0470(14) Uani 1 1 d . . . . .
H67 H 0.499988 0.515984 0.226802 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9334(6) 0.6026(5) -0.0625(4) 0.0401(13) Uani 1 1 d . . . . .
H29 H 0.871041 0.608097 -0.071874 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3697(6) 0.8394(5) 0.1900(5) 0.0432(15) Uani 1 1 d . . . . .
C17 C 0.7426(6) 0.9278(5) 0.1260(5) 0.0453(16) Uani 1 1 d . . . . .
H17 H 0.692406 0.915839 0.172756 0.054 Uiso 1 1 calc R U . . .
C32 C 1.2093(6) 0.4584(5) -0.1208(5) 0.0416(14) Uani 1 1 d . . . . .
H32 H 1.214055 0.410892 -0.153714 0.050 Uiso 1 1 calc R U . . .
C4 C 1.0982(6) 0.5925(5) 0.1715(5) 0.0404(14) Uani 1 1 d . . . . .
H4 H 1.168862 0.579339 0.136245 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0216(6) 0.6609(5) 0.1576(4) 0.0377(6) Uani 1 1 d . . . . .
C51 C 0.4309(6) 0.8701(5) 0.6994(5) 0.0473(13) Uani 1 1 d . . . . .
H51 H 0.385807 0.857564 0.749133 0.057 Uiso 1 1 calc R U . . .
C66 C 0.5615(6) 0.5018(5) 0.3132(5) 0.0432(13) Uani 1 1 d . . . . .
H66 H 0.602532 0.441996 0.296616 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7788(6) 0.6460(6) 0.3355(5) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.749048 0.707142 0.358269 0.083 Uiso 1 1 calc R U . . .
H8B H 0.778819 0.607494 0.380167 0.083 Uiso 1 1 calc R U . . .
H8C H 0.736834 0.635111 0.306158 0.083 Uiso 1 1 calc R U . . .
C33 C 1.2945(7) 0.4593(5) -0.1045(5) 0.0485(15) Uani 1 1 d . . . . .
H33 H 1.357062 0.410301 -0.123911 0.058 Uiso 1 1 calc R U . . .
C20 C 1.4535(6) 0.6384(5) -0.0188(5) 0.0461(15) Uani 1 1 d . . . . .
C49 C 0.5673(6) 0.9305(5) 0.6326(5) 0.0474(15) Uani 1 1 d . . . . .
H49 H 0.614084 0.958039 0.636703 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1333(7) 0.6929(6) 0.7665(5) 0.053(2) Uani 1 1 d . . . . .
H42A H 0.194013 0.662263 0.781831 0.079 Uiso 1 1 calc R U . . .
H42B H 0.083135 0.661512 0.784038 0.079 Uiso 1 1 calc R U . . .
H42C H 0.100121 0.752481 0.793314 0.079 Uiso 1 1 calc R U . . .
C58 C 0.5376(6) 0.7906(5) 0.2058(5) 0.0459(16) Uani 1 1 d . . . . .
H58 H 0.577668 0.777017 0.240431 0.055 Uiso 1 1 calc R U . . .
C55 C 0.4233(7) 0.8296(6) 0.1053(5) 0.0533(19) Uani 1 1 d . . . . .
H55 H 0.384854 0.841793 0.069409 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7145(7) 1.0038(6) 0.0857(5) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.645165 1.043787 0.108149 0.068 Uiso 1 1 calc R U . . .
C6 C 0.9704(6) 0.5601(5) 0.2884(5) 0.0447(16) Uani 1 1 d . . . . .
H6 H 0.954854 0.525022 0.332705 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5008(6) 0.9123(5) 0.7009(5) 0.0484(13) Uani 1 1 d . . . . .
H50 H 0.500934 0.928619 0.752532 0.058 Uiso 1 1 calc R U . . .
C25 C 1.4321(7) 0.6200(6) 0.0690(5) 0.0553(19) Uani 1 1 d . . . . .
H25A H 1.379886 0.672015 0.104344 0.083 Uiso 1 1 calc R U . . .
H25B H 1.496746 0.605016 0.080718 0.083 Uiso 1 1 calc R U . . .
H25C H 1.405493 0.570976 0.079736 0.083 Uiso 1 1 calc R U . . .
C15 C 0.7803(6) 1.0228(5) 0.0175(5) 0.0496(18) Uani 1 1 d . . . . .
H15 H 0.756123 1.073912 -0.008193 0.059 Uiso 1 1 calc R U . . .
C22 C 1.5742(7) 0.6268(6) -0.1574(5) 0.0560(19) Uani 1 1 d . . . . .
H22 H 1.644473 0.609870 -0.194401 0.067 Uiso 1 1 calc R U . . .
C23 C 1.4962(7) 0.6630(6) -0.1866(6) 0.0551(19) Uani 1 1 d . . . . .
H23 H 1.510956 0.671518 -0.243260 0.066 Uiso 1 1 calc R U . . .
C21 C 1.5555(7) 0.6138(6) -0.0770(5) 0.0533(18) Uani 1 1 d . . . . .
H21 H 1.612893 0.587341 -0.059398 0.064 Uiso 1 1 calc R U . . .
C57 C 0.5874(7) 0.7831(5) 0.1220(5) 0.0490(17) Uani 1 1 d . . . . .
H57 H 0.661523 0.764159 0.098915 0.059 Uiso 1 1 calc R U . . .
C56 C 0.5301(7) 0.8029(6) 0.0727(5) 0.0521(18) Uani 1 1 d . . . . .
H56 H 0.564391 0.798113 0.014861 0.062 Uiso 1 1 calc R U . . .
C72 C 0.8992(8) 0.8511(7) 0.3541(5) 0.086(2) Uani 1 1 d D . . . .
H72A H 0.859178 0.830811 0.327812 0.104 Uiso 1 1 calc R U . . .
H72B H 0.872626 0.915838 0.360628 0.104 Uiso 1 1 calc R U . . .
C59 C 0.2539(7) 0.8667(7) 0.2233(5) 0.072(3) Uani 1 1 d . . . . .
H59A H 0.232814 0.815519 0.240828 0.107 Uiso 1 1 calc R U . . .
H59B H 0.226279 0.892468 0.180731 0.107 Uiso 1 1 calc R U . . .
H59C H 0.226077 0.909956 0.270457 0.107 Uiso 1 1 calc R U . . .
C73 C 0.0310(8) 0.9484(7) 0.6841(6) 0.0775(18) Uani 1 1 d . . . . .
H73A H -0.000548 1.010056 0.707625 0.093 Uiso 1 1 calc R U . . .
H73B H 0.089575 0.918063 0.702955 0.093 Uiso 1 1 calc R U . . .
C74 C -0.0505(8) 0.9026(7) 0.7084(7) 0.0790(17) Uani 1 1 d . . . . .
H74A H -0.018811 0.840621 0.717162 0.095 Uiso 1 1 calc R U . . .
H74B H -0.108941 0.932026 0.759416 0.095 Uiso 1 1 calc R U . . .
C76 C 0.0073(9) 0.9059(8) 0.5658(7) 0.0903(19) Uani 1 1 d . . . . .
H76A H 0.049062 0.844772 0.542810 0.108 Uiso 1 1 calc R U . . .
H76B H -0.012410 0.939970 0.522178 0.108 Uiso 1 1 calc R U . . .
C69 C 1.0657(8) 0.7591(8) 0.3489(6) 0.099(3) Uani 1 1 d D . . . .
H69A H 1.106919 0.786050 0.367703 0.118 Uiso 1 1 calc R U . . .
H69B H 1.113947 0.705571 0.312555 0.118 Uiso 1 1 calc R U . . .
C75 C -0.0879(9) 0.9091(8) 0.6376(7) 0.088(2) Uani 1 1 d . . . . .
H75A H -0.111294 0.859529 0.632648 0.106 Uiso 1 1 calc R U . . .
H75B H -0.145767 0.964709 0.643239 0.106 Uiso 1 1 calc R U . . .
C71 C 0.8904(9) 0.8138(7) 0.4366(6) 0.0911(17) Uani 1 1 d D U . . .
H71A H 0.885798 0.857699 0.476805 0.109 Uiso 1 1 calc R U . . .
H71B H 0.827387 0.796442 0.458284 0.109 Uiso 1 1 calc R U . . .
C70 C 0.9852(8) 0.7372(8) 0.4217(6) 0.0915(18) Uani 1 1 d D U . . .
H70A H 0.974322 0.683321 0.408400 0.110 Uiso 1 1 calc R U . . .
H70B H 1.006979 0.729384 0.470183 0.110 Uiso 1 1 calc R U . . .


_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 O1 1.950(5) . ?
Co1 N4 1.918(6) . ?
Co1 N1 1.873(6) . ?
Co1 N2 2.009(6) . ?
Co1 N3 1.976(6) . ?
Co1 C3 1.916(7) . ?
Co2 O4 1.960(5) . ?
Co2 N6 2.029(6) . ?
Co2 N7 1.980(6) . ?
Co2 N5 1.891(6) . ?
Co2 N8 1.902(6) . ?
Co2 C37 1.928(7) . ?
O6 C52 1.262(8) . ?
O1 H1A 0.975(2) . ?
O1 H1B 0.975(2) . ?
O4 H4A 0.975(2) . ?
O4 H4B 0.975(2) . ?
O5 C35 1.250(9) . ?
O3 C18 1.259(8) . ?
O2 C1 1.250(9) . ?
N4 C27 1.365(9) . ?
N4 C28 1.322(9) . ?
N1 C1 1.365(9) . ?
N1 C9 1.392(9) . ?
N6 C44 1.369(9) . ?
N6 C45 1.310(9) . ?
N7 C52 1.341(9) . ?
N7 C60 1.406(9) . ?
N2 C11 1.322(9) . ?
N2 C10 1.360(9) . ?
N3 C26 1.418(9) . ?
N3 C18 1.343(9) . ?
O8 C73 1.431(12) . ?
O8 C76 1.434(13) . ?
N5 C35 1.355(9) . ?
N5 C43 1.405(10) . ?
O7 C72 1.424(8) . ?
O7 C69 1.424(8) . ?
N8 C61 1.383(9) . ?
N8 C62 1.315(9) . ?
C52 C53 1.516(10) . ?
C61 C60 1.405(10) . ?
C61 C65 1.421(10) . ?
C41 C36 1.418(10) . ?
C41 C40 1.398(10) . ?
C41 C42 1.500(10) . ?
C36 C35 1.486(11) . ?
C36 C37 1.413(10) . ?
C44 C43 1.420(10) . ?
C44 C48 1.421(10) . ?
C27 C31 1.402(10) . ?
C27 C26 1.420(11) . ?
C60 C68 1.403(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(10) . ?
C1 C2 1.486(11) . ?
C31 C30 1.383(11) . ?
C31 C32 1.427(10) . ?
C2 C7 1.425(10) . ?
C2 C3 1.406(10) . ?
C9 C10 1.441(10) . ?
C9 C17 1.394(11) . ?
C43 C51 1.389(11) . ?
C65 C64 1.403(10) . ?
C65 C66 1.423(11) . ?
C48 C47 1.406(11) . ?
C48 C49 1.422(11) . ?
C34 H34 0.9500 . ?
C34 C26 1.369(10) . ?
C34 C33 1.396(10) . ?
C14 C10 1.418(10) . ?
C14 C13 1.405(10) . ?
C14 C15 1.400(11) . ?
C7 C8 1.505(11) . ?
C7 C6 1.390(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.331(10) . ?
C37 C38 1.378(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(10) . ?
C19 C24 1.389(11) . ?
C19 C18 1.511(11) . ?
C19 C20 1.388(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.401(11) . ?
C46 C47 1.353(11) . ?
C64 H64 0.9500 . ?
C64 C63 1.340(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.359(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.383(10) . ?
C12 H12 0.9500 . ?
C62 H62 0.9500 . ?
C45 H45 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.361(10) . ?
C39 H39 0.9500 . ?
C53 C54 1.398(11) . ?
C53 C58 1.386(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.393(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(10) . ?
C5 C6 1.381(11) . ?
C68 H68 0.9500 . ?
C68 C67 1.415(10) . ?
C47 H47 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.338(11) . ?
C29 H29 0.9500 . ?
C54 C55 1.397(11) . ?
C54 C59 1.486(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(10) . ?
C51 H51 0.9500 . ?
C51 C50 1.407(11) . ?
C66 H66 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C33 H33 0.9500 . ?
C20 C25 1.493(11) . ?
C20 C21 1.406(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.340(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.376(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.340(11) . ?
C6 H6 0.9500 . ?
C50 H50 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.352(12) . ?
C22 C21 1.354(12) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.355(11) . ?
C56 H56 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.5197(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.530(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.500(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.494(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.5196(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.469(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N2 87.7(2) . . ?
O1 Co1 N3 94.8(2) . . ?
N4 Co1 O1 177.0(2) . . ?
N4 Co1 N2 90.4(2) . . ?
N4 Co1 N3 83.1(3) . . ?
N1 Co1 O1 87.9(2) . . ?
N1 Co1 N4 94.2(3) . . ?
N1 Co1 N2 83.6(3) . . ?
N1 Co1 N3 177.3(3) . . ?
N1 Co1 C3 84.3(3) . . ?
N3 Co1 N2 96.9(2) . . ?
C3 Co1 O1 91.0(3) . . ?
C3 Co1 N4 91.4(3) . . ?
C3 Co1 N2 167.8(3) . . ?
C3 Co1 N3 95.3(3) . . ?
O4 Co2 N6 89.2(2) . . ?
O4 Co2 N7 93.5(2) . . ?
N7 Co2 N6 97.4(2) . . ?
N5 Co2 O4 88.5(2) . . ?
N5 Co2 N6 82.8(3) . . ?
N5 Co2 N7 178.0(3) . . ?
N5 Co2 N8 94.8(3) . . ?
N5 Co2 C37 84.1(3) . . ?
N8 Co2 O4 176.6(2) . . ?
N8 Co2 N6 90.5(2) . . ?
N8 Co2 N7 83.2(3) . . ?
N8 Co2 C37 89.0(3) . . ?
C37 Co2 O4 92.1(3) . . ?
C37 Co2 N6 166.8(3) . . ?
C37 Co2 N7 95.7(3) . . ?
Co1 O1 H1A 107(3) . . ?
Co1 O1 H1B 106(3) . . ?
H1A O1 H1B 105.9(6) . . ?
Co2 O4 H4A 102(3) . . ?
Co2 O4 H4B 111(4) . . ?
H4A O4 H4B 105.9(6) . . ?
C27 N4 Co1 113.9(5) . . ?
C28 N4 Co1 127.2(5) . . ?
C28 N4 C27 118.7(6) . . ?
C1 N1 Co1 118.4(5) . . ?
C1 N1 C9 125.7(7) . . ?
C9 N1 Co1 115.8(5) . . ?
C44 N6 Co2 110.9(5) . . ?
C45 N6 Co2 130.8(5) . . ?
C45 N6 C44 118.4(7) . . ?
C52 N7 Co2 125.8(5) . . ?
C52 N7 C60 122.8(6) . . ?
C60 N7 Co2 110.7(5) . . ?
C11 N2 Co1 130.7(5) . . ?
C11 N2 C10 118.3(6) . . ?
C10 N2 Co1 111.0(5) . . ?
C26 N3 Co1 110.7(5) . . ?
C18 N3 Co1 125.3(5) . . ?
C18 N3 C26 123.7(6) . . ?
C73 O8 C76 111.7(8) . . ?
C35 N5 Co2 118.3(5) . . ?
C35 N5 C43 125.6(6) . . ?
C43 N5 Co2 116.0(5) . . ?
C72 O7 C69 111.7(7) . . ?
C61 N8 Co2 113.2(5) . . ?
C62 N8 Co2 128.9(5) . . ?
C62 N8 C61 117.8(6) . . ?
O6 C52 N7 121.1(7) . . ?
O6 C52 C53 116.3(6) . . ?
N7 C52 C53 122.3(6) . . ?
N8 C61 C60 116.4(6) . . ?
N8 C61 C65 121.6(7) . . ?
C60 C61 C65 121.9(7) . . ?
C36 C41 C42 123.9(7) . . ?
C40 C41 C36 116.0(7) . . ?
C40 C41 C42 120.1(7) . . ?
C41 C36 C35 123.3(7) . . ?
C37 C36 C41 121.8(7) . . ?
C37 C36 C35 115.0(6) . . ?
O5 C35 N5 124.9(7) . . ?
O5 C35 C36 124.6(7) . . ?
N5 C35 C36 110.5(6) . . ?
N6 C44 C43 116.9(7) . . ?
N6 C44 C48 121.8(7) . . ?
C43 C44 C48 121.2(7) . . ?
N4 C27 C31 121.3(7) . . ?
N4 C27 C26 115.9(6) . . ?
C31 C27 C26 122.8(7) . . ?
C61 C60 N7 113.1(7) . . ?
C68 C60 N7 127.9(7) . . ?
C68 C60 C61 118.9(7) . . ?
N2 C11 H11 119.1 . . ?
N2 C11 C12 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
O2 C1 N1 125.2(7) . . ?
O2 C1 C2 124.8(7) . . ?
N1 C1 C2 110.0(7) . . ?
C27 C31 C32 117.1(7) . . ?
C30 C31 C27 118.9(7) . . ?
C30 C31 C32 124.0(7) . . ?
C7 C2 C1 123.3(7) . . ?
C3 C2 C1 114.8(6) . . ?
C3 C2 C7 121.9(7) . . ?
N1 C9 C10 113.1(7) . . ?
N1 C9 C17 128.9(7) . . ?
C17 C9 C10 117.9(7) . . ?
N5 C43 C44 113.2(7) . . ?
C51 C43 N5 128.2(7) . . ?
C51 C43 C44 118.6(7) . . ?
C61 C65 C66 116.9(7) . . ?
C64 C65 C61 116.0(7) . . ?
C64 C65 C66 127.0(7) . . ?
C44 C48 C49 117.7(7) . . ?
C47 C48 C44 117.1(7) . . ?
C47 C48 C49 125.2(7) . . ?
C26 C34 H34 119.5 . . ?
C26 C34 C33 120.9(8) . . ?
C33 C34 H34 119.5 . . ?
C13 C14 C10 116.4(7) . . ?
C15 C14 C10 118.2(7) . . ?
C15 C14 C13 125.4(7) . . ?
N2 C10 C9 116.2(7) . . ?
N2 C10 C14 122.7(7) . . ?
C14 C10 C9 121.1(7) . . ?
C2 C7 C8 123.6(7) . . ?
C6 C7 C2 116.4(7) . . ?
C6 C7 C8 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(7) . . ?
C12 C13 H13 120.0 . . ?
C36 C37 Co2 112.1(5) . . ?
C38 C37 Co2 128.8(6) . . ?
C38 C37 C36 119.1(7) . . ?
N3 C26 C27 113.4(6) . . ?
C34 C26 N3 129.3(7) . . ?
C34 C26 C27 117.2(7) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(7) . . ?
C39 C38 H38 120.2 . . ?
C24 C19 C18 119.6(7) . . ?
C20 C19 C24 121.5(7) . . ?
C20 C19 C18 118.5(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C47 C46 C45 119.4(8) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 C65 121.4(7) . . ?
C63 C64 H64 119.3 . . ?
C41 C40 H40 118.7 . . ?
C39 C40 C41 122.6(7) . . ?
C39 C40 H40 118.7 . . ?
N4 C28 H28 119.0 . . ?
N4 C28 C29 122.1(7) . . ?
C29 C28 H28 119.0 . . ?
C64 C63 H63 120.4 . . ?
C64 C63 C62 119.2(8) . . ?
C62 C63 H63 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.6 . . ?
N8 C62 C63 123.6(7) . . ?
N8 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
N6 C45 C46 123.3(8) . . ?
N6 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 H30 120.4 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(8) . . ?
C40 C39 H39 119.5 . . ?
C54 C53 C52 120.0(7) . . ?
C58 C53 C52 119.6(7) . . ?
C58 C53 C54 120.1(7) . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(8) . . ?
C60 C68 H68 121.1 . . ?
C60 C68 C67 117.8(7) . . ?
C67 C68 H68 121.1 . . ?
O3 C18 N3 120.7(7) . . ?
O3 C18 C19 114.8(6) . . ?
N3 C18 C19 124.3(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C68 C67 H67 118.2 . . ?
C66 C67 C68 123.6(8) . . ?
C66 C67 H67 118.2 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C53 C54 C59 122.5(7) . . ?
C55 C54 C53 117.2(7) . . ?
C55 C54 C59 120.2(8) . . ?
C9 C17 H17 120.6 . . ?
C9 C17 C16 118.8(8) . . ?
C16 C17 H17 120.6 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32 120.2 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 Co1 112.5(5) . . ?
C4 C3 Co1 128.6(6) . . ?
C4 C3 C2 118.9(7) . . ?
C43 C51 H51 120.3 . . ?
C43 C51 C50 119.3(8) . . ?
C50 C51 H51 120.3 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(7) . . ?
C67 C66 H66 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 122.0(8) . . ?
C32 C33 H33 119.0 . . ?
C19 C20 C25 121.6(7) . . ?
C19 C20 C21 116.2(8) . . ?
C21 C20 C25 122.0(8) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(8) . . ?
C50 C49 H49 119.9 . . ?
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 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(8) . . ?
C57 C58 H58 119.6 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(8) . . ?
C56 C55 H55 119.2 . . ?
C17 C16 H16 118.2 . . ?
C15 C16 C17 123.6(8) . . ?
C15 C16 H16 118.2 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C51 C50 H50 118.5 . . ?
C49 C50 C51 123.0(8) . . ?
C49 C50 H50 118.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C21 122.2(8) . . ?
C21 C22 H22 118.9 . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.3(9) . . ?
C22 C23 H23 120.9 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(9) . . ?
C22 C21 H21 119.1 . . ?
C58 C57 H57 120.3 . . ?
C56 C57 C58 119.5(8) . . ?
C56 C57 H57 120.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(8) . . ?
C57 C56 H56 119.6 . . ?
O7 C72 H72A 110.8 . . ?
O7 C72 H72B 110.8 . . ?
O7 C72 C71 104.8(8) . . ?
H72A C72 H72B 108.9 . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8 C73 H73A 111.0 . . ?
O8 C73 H73B 111.0 . . ?
O8 C73 C74 104.0(9) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 C73 105.0(9) . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
O8 C76 H76A 110.5 . . ?
O8 C76 H76B 110.5 . . ?
O8 C76 C75 106.0(9) . . ?
H76A C76 H76B 108.7 . . ?
C75 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
O7 C69 H69A 110.6 . . ?
O7 C69 H69B 110.6 . . ?
O7 C69 C70 105.9(8) . . ?
H69A C69 H69B 108.7 . . ?
C70 C69 H69A 110.6 . . ?
C70 C69 H69B 110.6 . . ?
C74 C75 H75A 111.2 . . ?
C74 C75 H75B 111.2 . . ?
C76 C75 C74 102.6(10) . . ?
C76 C75 H75A 111.2 . . ?
C76 C75 H75B 111.2 . . ?
H75A C75 H75B 109.2 . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C70 C71 C72 106.1(9) . . ?
C70 C71 H71A 110.5 . . ?
C70 C71 H71B 110.5 . . ?
C69 C70 H70A 111.1 . . ?
C69 C70 H70B 111.1 . . ?
C71 C70 C69 103.5(9) . . ?
C71 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
H70A C70 H70B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N4 C27 C31 172.0(5) . . . . ?
Co1 N4 C27 C26 -7.3(8) . . . . ?
Co1 N4 C28 C29 -176.0(5) . . . . ?
Co1 N1 C1 O2 179.5(6) . . . . ?
Co1 N1 C1 C2 1.5(8) . . . . ?
Co1 N1 C9 C10 4.4(8) . . . . ?
Co1 N1 C9 C17 -174.8(7) . . . . ?
Co1 N2 C11 C12 -178.3(5) . . . . ?
Co1 N2 C10 C9 -1.8(8) . . . . ?
Co1 N2 C10 C14 177.5(6) . . . . ?
Co1 N3 C26 C27 15.7(7) . . . . ?
Co1 N3 C26 C34 -160.9(7) . . . . ?
Co1 N3 C18 O3 10.9(11) . . . . ?
Co1 N3 C18 C19 -164.5(6) . . . . ?
Co2 N6 C44 C43 -0.5(8) . . . . ?
Co2 N6 C44 C48 -179.4(6) . . . . ?
Co2 N6 C45 C46 -179.5(6) . . . . ?
Co2 N7 C52 O6 -20.0(10) . . . . ?
Co2 N7 C52 C53 154.4(5) . . . . ?
Co2 N7 C60 C61 -17.9(7) . . . . ?
Co2 N7 C60 C68 157.5(7) . . . . ?
Co2 N5 C35 O5 -175.2(6) . . . . ?
Co2 N5 C35 C36 3.0(8) . . . . ?
Co2 N5 C43 C44 -5.5(8) . . . . ?
Co2 N5 C43 C51 176.5(7) . . . . ?
Co2 N8 C61 C60 6.6(8) . . . . ?
Co2 N8 C61 C65 -170.3(5) . . . . ?
Co2 N8 C62 C63 174.1(5) . . . . ?
Co2 C37 C38 C39 178.1(6) . . . . ?
O6 C52 C53 C54 -57.3(9) . . . . ?
O6 C52 C53 C58 116.3(8) . . . . ?
O1 Co1 N1 C1 -93.5(5) . . . . ?
O1 Co1 N1 C9 83.6(5) . . . . ?
O4 Co2 N5 C35 89.9(5) . . . . ?
O4 Co2 N5 C43 -85.2(5) . . . . ?
O2 C1 C2 C7 1.0(12) . . . . ?
O2 C1 C2 C3 -177.4(7) . . . . ?
N4 Co1 N1 C1 88.7(5) . . . . ?
N4 Co1 N1 C9 -94.2(5) . . . . ?
N4 C27 C31 C30 4.8(10) . . . . ?
N4 C27 C31 C32 -173.4(6) . . . . ?
N4 C27 C26 N3 -6.0(9) . . . . ?
N4 C27 C26 C34 171.1(6) . . . . ?
N4 C28 C29 C30 4.2(11) . . . . ?
N1 C1 C2 C7 179.0(7) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
N1 C9 C10 N2 -1.5(9) . . . . ?
N1 C9 C10 C14 179.2(6) . . . . ?
N1 C9 C17 C16 178.3(8) . . . . ?
N6 Co2 N5 C35 179.2(6) . . . . ?
N6 Co2 N5 C43 4.2(5) . . . . ?
N6 C44 C43 N5 3.8(10) . . . . ?
N6 C44 C43 C51 -178.0(7) . . . . ?
N6 C44 C48 C47 -1.0(11) . . . . ?
N6 C44 C48 C49 178.2(7) . . . . ?
N7 C52 C53 C54 128.1(8) . . . . ?
N7 C52 C53 C58 -58.3(10) . . . . ?
N7 C60 C68 C67 179.4(7) . . . . ?
N2 Co1 N1 C1 178.6(6) . . . . ?
N2 Co1 N1 C9 -4.3(5) . . . . ?
N2 C11 C12 C13 -0.3(12) . . . . ?
O8 C73 C74 C75 -23.5(11) . . . . ?
O8 C76 C75 C74 -29.5(12) . . . . ?
N5 C43 C51 C50 177.8(7) . . . . ?
O7 C72 C71 C70 -21.6(12) . . . . ?
O7 C69 C70 C71 -25.0(13) . . . . ?
N8 Co2 N5 C35 -90.9(6) . . . . ?
N8 Co2 N5 C43 94.1(5) . . . . ?
N8 C61 C60 N7 8.0(9) . . . . ?
N8 C61 C60 C68 -167.9(7) . . . . ?
N8 C61 C65 C64 -6.3(10) . . . . ?
N8 C61 C65 C66 170.6(6) . . . . ?
C52 N7 C60 C61 153.1(7) . . . . ?
C52 N7 C60 C68 -31.5(12) . . . . ?
C52 C53 C54 C55 175.6(7) . . . . ?
C52 C53 C54 C59 -8.1(11) . . . . ?
C52 C53 C58 C57 -174.7(7) . . . . ?
C61 N8 C62 C63 -2.1(10) . . . . ?
C61 C60 C68 C67 -5.4(11) . . . . ?
C61 C65 C64 C63 1.8(10) . . . . ?
C61 C65 C66 C67 -0.3(11) . . . . ?
C41 C36 C35 O5 -4.6(12) . . . . ?
C41 C36 C35 N5 177.3(7) . . . . ?
C41 C36 C37 Co2 -179.1(5) . . . . ?
C41 C36 C37 C38 0.3(11) . . . . ?
C41 C40 C39 C38 0.0(12) . . . . ?
C36 C41 C40 C39 -0.8(11) . . . . ?
C36 C37 C38 C39 -1.1(11) . . . . ?
C35 N5 C43 C44 179.8(7) . . . . ?
C35 N5 C43 C51 1.8(12) . . . . ?
C35 C36 C37 Co2 0.2(8) . . . . ?
C35 C36 C37 C38 179.6(6) . . . . ?
C44 N6 C45 C46 0.7(11) . . . . ?
C44 C43 C51 C50 -0.1(12) . . . . ?
C44 C48 C47 C46 0.4(11) . . . . ?
C44 C48 C49 C50 -0.4(12) . . . . ?
C27 N4 C28 C29 -0.1(10) . . . . ?
C27 C31 C30 C29 -0.7(11) . . . . ?
C27 C31 C32 C33 0.1(10) . . . . ?
C60 N7 C52 O6 170.4(7) . . . . ?
C60 N7 C52 C53 -15.3(11) . . . . ?
C60 C61 C65 C64 176.9(7) . . . . ?
C60 C61 C65 C66 -6.1(10) . . . . ?
C60 C68 C67 C66 -0.9(12) . . . . ?
C11 N2 C10 C9 178.7(6) . . . . ?
C11 N2 C10 C14 -2.0(10) . . . . ?
C1 N1 C9 C10 -178.8(7) . . . . ?
C1 N1 C9 C17 2.0(13) . . . . ?
C1 C2 C7 C8 1.0(12) . . . . ?
C1 C2 C7 C6 -176.5(7) . . . . ?
C1 C2 C3 Co1 -2.3(8) . . . . ?
C1 C2 C3 C4 177.2(7) . . . . ?
C31 C27 C26 N3 174.8(6) . . . . ?
C31 C27 C26 C34 -8.2(11) . . . . ?
C31 C30 C29 C28 -3.6(11) . . . . ?
C31 C32 C33 C34 -3.5(12) . . . . ?
C2 C7 C6 C5 -1.1(12) . . . . ?
C9 N1 C1 O2 2.7(12) . . . . ?
C9 N1 C1 C2 -175.3(6) . . . . ?
C9 C17 C16 C15 2.9(14) . . . . ?
C43 N5 C35 O5 -0.6(12) . . . . ?
C43 N5 C35 C36 177.5(6) . . . . ?
C43 C44 C48 C47 -179.9(7) . . . . ?
C43 C44 C48 C49 -0.7(11) . . . . ?
C43 C51 C50 C49 -1.0(13) . . . . ?
C65 C61 C60 N7 -175.2(6) . . . . ?
C65 C61 C60 C68 9.0(11) . . . . ?
C65 C64 C63 C62 2.3(11) . . . . ?
C48 C44 C43 N5 -177.3(6) . . . . ?
C48 C44 C43 C51 0.9(11) . . . . ?
C48 C49 C50 C51 1.3(13) . . . . ?
C14 C13 C12 C11 0.5(12) . . . . ?
C10 N2 C11 C12 1.1(11) . . . . ?
C10 C9 C17 C16 -0.8(11) . . . . ?
C10 C14 C13 C12 -1.3(11) . . . . ?
C10 C14 C15 C16 0.0(12) . . . . ?
C7 C2 C3 Co1 179.3(6) . . . . ?
C7 C2 C3 C4 -1.2(11) . . . . ?
C13 C14 C10 N2 2.1(11) . . . . ?
C13 C14 C10 C9 -178.6(7) . . . . ?
C13 C14 C15 C16 -179.4(8) . . . . ?
C37 Co2 N5 C35 -2.4(6) . . . . ?
C37 Co2 N5 C43 -177.4(5) . . . . ?
C37 C36 C35 O5 176.1(7) . . . . ?
C37 C36 C35 N5 -2.0(9) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C26 N3 C18 O3 -175.0(7) . . . . ?
C26 N3 C18 C19 9.6(12) . . . . ?
C26 C27 C31 C30 -176.0(7) . . . . ?
C26 C27 C31 C32 5.8(10) . . . . ?
C26 C34 C33 C32 1.1(12) . . . . ?
C19 C24 C23 C22 -0.1(12) . . . . ?
C19 C20 C21 C22 1.6(12) . . . . ?
C64 C65 C66 C67 176.3(7) . . . . ?
C64 C63 C62 N8 -2.3(11) . . . . ?
C40 C41 C36 C35 -178.6(6) . . . . ?
C40 C41 C36 C37 0.6(10) . . . . ?
C28 N4 C27 C31 -4.4(10) . . . . ?
C28 N4 C27 C26 176.4(6) . . . . ?
C62 N8 C61 C60 -176.6(6) . . . . ?
C62 N8 C61 C65 6.5(10) . . . . ?
C45 N6 C44 C43 179.4(7) . . . . ?
C45 N6 C44 C48 0.4(11) . . . . ?
C45 C46 C47 C48 0.7(12) . . . . ?
C30 C31 C32 C33 -178.0(7) . . . . ?
C53 C54 C55 C56 -2.2(12) . . . . ?
C53 C58 C57 C56 0.3(12) . . . . ?
C24 C19 C18 O3 -106.2(8) . . . . ?
C24 C19 C18 N3 69.5(10) . . . . ?
C24 C19 C20 C25 -176.8(7) . . . . ?
C24 C19 C20 C21 -1.7(11) . . . . ?
C5 C4 C3 Co1 179.3(6) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C68 C67 C66 C65 3.7(12) . . . . ?
C18 N3 C26 C27 -159.1(7) . . . . ?
C18 N3 C26 C34 24.3(12) . . . . ?
C18 C19 C24 C23 173.4(7) . . . . ?
C18 C19 C20 C25 10.7(11) . . . . ?
C18 C19 C20 C21 -174.2(7) . . . . ?
C47 C48 C49 C50 178.7(8) . . . . ?
C47 C46 C45 N6 -1.3(12) . . . . ?
C54 C53 C58 C57 -1.1(11) . . . . ?
C54 C55 C56 C57 1.5(13) . . . . ?
C17 C9 C10 N2 177.8(7) . . . . ?
C17 C9 C10 C14 -1.5(11) . . . . ?
C17 C16 C15 C14 -2.4(14) . . . . ?
C32 C31 C30 C29 177.4(7) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C3 Co1 N1 C1 -2.3(6) . . . . ?
C3 Co1 N1 C9 174.8(6) . . . . ?
C3 C2 C7 C8 179.3(7) . . . . ?
C3 C2 C7 C6 1.8(11) . . . . ?
C66 C65 C64 C63 -174.8(7) . . . . ?
C8 C7 C6 C5 -178.7(8) . . . . ?
C33 C34 C26 N3 -178.9(7) . . . . ?
C33 C34 C26 C27 4.6(11) . . . . ?
C20 C19 C24 C23 1.0(12) . . . . ?
C20 C19 C18 O3 66.5(9) . . . . ?
C20 C19 C18 N3 -117.8(9) . . . . ?
C49 C48 C47 C46 -178.7(8) . . . . ?
C42 C41 C36 C35 -0.6(11) . . . . ?
C42 C41 C36 C37 178.7(7) . . . . ?
C42 C41 C40 C39 -178.9(7) . . . . ?
C58 C53 C54 C55 2.0(11) . . . . ?
C58 C53 C54 C59 178.3(8) . . . . ?
C58 C57 C56 C55 -0.5(13) . . . . ?
C6 C5 C4 C3 0.7(12) . . . . ?
C25 C20 C21 C22 176.7(8) . . . . ?
C15 C14 C10 N2 -177.3(7) . . . . ?
C15 C14 C10 C9 2.0(11) . . . . ?
C15 C14 C13 C12 178.0(8) . . . . ?
C23 C22 C21 C20 -0.9(14) . . . . ?
C21 C22 C23 C24 0.1(14) . . . . ?
C72 O7 C69 C70 12.1(13) . . . . ?
C72 C71 C70 C69 28.3(13) . . . . ?
C59 C54 C55 C56 -178.6(9) . . . . ?
C73 O8 C76 C75 15.7(12) . . . . ?
C73 C74 C75 C76 32.4(12) . . . . ?
C76 O8 C73 C74 4.9(11) . . . . ?
C69 O7 C72 C71 5.5(12) . . . . ?

_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 0.037 -0.537 -0.537 688.0 133.4 ?
2 0.217 -0.005 0.719 12.9 1.4 ?
3 0.783 0.005 0.281 12.9 1.4 ?

_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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_el-01-248
_database_code_depnum_ccdc_archive 'CCDC 1862295'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2018-08-15 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Co N2 O5, C24 H20 P'
_chemical_formula_sum            'C45 H39 Co N2 O5 P'
_chemical_formula_weight         777.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90  H78  Co2  N4  O10  P2  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.53544(14)
_cell_length_b                   12.59025(16)
_cell_length_c                   15.1966(2)
_cell_angle_alpha                79.8711(12)
_cell_angle_beta                 86.4335(12)
_cell_angle_gamma                78.9990(11)
_cell_volume                     1947.00(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42758
_cell_measurement_temperature    155.00(10)
_cell_measurement_theta_max      41.4390
_cell_measurement_theta_min      2.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -11 -14 0.1122
10 11 14 0.1122
-9 9 12 0.1573
9 -9 -12 0.1573
0 0 1 0.0657
0 0 -1 0.0657
4 -5 0 0.1624
-4 5 0 0.1624
-12 -13 -5 0.1352
12 13 5 0.1352
12 11 8 0.1238
-12 -11 -8 0.1238

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'The material was used as supplied'
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.0231 -10.9988 -13.9628 -0.6296 0.7206 0.2753
10.0231 10.9988 13.9628 0.6296 -0.7206 -0.2753
-8.9820 8.9695 12.0652 -0.0533 0.0910 -1.0038
8.9820 -8.9695 -12.0652 0.0533 -0.0910 1.0038
0.0024 -0.0007 0.9999 0.0394 0.0087 -0.0249
-0.0024 0.0007 -0.9999 -0.0394 -0.0087 0.0249
4.0055 -4.9893 -0.0312 0.2580 0.0465 0.3468
-4.0055 4.9893 0.0312 -0.2580 -0.0465 -0.3468
-12.0002 -13.0067 -4.9559 -0.2953 0.9587 0.0293
12.0002 13.0067 4.9559 0.2953 -0.9587 -0.0293
12.0093 11.0063 7.9521 0.4618 -0.8512 -0.0366
-12.0093 -11.0063 -7.9521 -0.4618 0.8512 0.0366

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.463
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      155.00(10)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -39.00 51.00 0.50 15.00 -- 30.87 -79.00 -49.00 180 2 ω -34.00 -6.00 0.50 15.00 -- -30.87 38.00-120.00 56 3 ω 11.00 37.00 0.50 15.00 -- 30.87 80.00-153.13 52 4 ω 15.00 103.00 0.50 15.00 -- 30.87 77.00 -60.00 176 5 ω 39.00 102.00 0.50 25.84 -- 30.87 178.00 -60.00 126 6 ω 15.00 41.00 0.50 25.84 -- 30.87 79.00 74.00 52 7 ω -51.00 41.00 0.50 25.84 -- -30.87 79.00 74.00 184 8 ω -49.00 -21.00 0.50 25.84 -- -30.87 -57.00 150.00 56 9 ω -102.00 -10.00 0.50 25.84 -- -30.87 -80.00 36.94 184 10 ω -46.00 -16.00 0.50 25.84 -- -30.87 -77.00 -30.00 60 11 ω -69.00 -43.00 0.50 25.84 -- -30.87 -79.00 -49.00 52 12 ω -101.00 -21.00 0.50 25.84 -- -30.87 -57.00 0.00 160 13 ω -101.00 -11.00 0.50 25.84 -- -30.87 -77.00-120.00 180 14 ω -98.00 -26.00 0.50 25.84 -- -30.87 -38.00 120.00 144 15 ω -92.00 -14.00 0.50 25.84 -- -30.87 -77.00 120.00 156'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345851000
_diffrn_orient_matrix_UB_12      -0.0241828000
_diffrn_orient_matrix_UB_13      0.0393107000
_diffrn_orient_matrix_UB_21      -0.0392141000
_diffrn_orient_matrix_UB_22      -0.0408524000
_diffrn_orient_matrix_UB_23      0.0087213000
_diffrn_orient_matrix_UB_31      0.0444324000
_diffrn_orient_matrix_UB_32      -0.0336905000
_diffrn_orient_matrix_UB_33      -0.0250730000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20508
_reflns_number_total             25512
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     40.15
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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         1.808
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         25512
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+0.4457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10A \\sim C11-C10B
 with sigma of 0.002
 N2-C10A \\sim N2-C10B
 with sigma of 0.002
3. Restrained planarity
 N2, C10B, C11, O5B
 with sigma of 0.001
 N2, C10A, O5A, C11
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O5A) = Uanis(O5B)
Uanis(C10A) = Uanis(C10B)
5. Rigid body (RIGU) restrains
 C10B, O5B, C11, N2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C10A, O5A, N2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
6. Others
 Sof(O5B)=Sof(C10B)=1-FVAR(1)
 Sof(C10A)=Sof(O5A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C7(H7), C26(H26), C34(H34), C32(H32), C13(H13), C24(H24),
 C45(H45), C1(H1), C41(H41), C25(H25), C3(H3), C28(H28), C9(H9), C2(H2),
 C42(H42), C43(H43), C8(H8), C16(H16), C44(H44), C15(H15), C14(H14), C31(H31),
 C35(H35), C38(H38), C29(H29), C30(H30), C36(H36), C37(H37)
7.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C54(H54A,H54B,H54C), C18(H18A,H18B,H18C)
;
_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 0.92722(2) 0.29763(2) 0.76835(2) 0.02211(3) Uani 1 1 d . . . . .
P1 P 0.43690(2) 0.81914(2) 0.73463(2) 0.02121(4) Uani 1 1 d . . . . .
O3 O 0.74904(7) 0.35400(6) 0.80340(5) 0.02875(13) Uani 1 1 d . . . . .
O1 O 1.03587(8) 0.25289(7) 0.87609(5) 0.03204(14) Uani 1 1 d . . . . .
O2 O 1.00982(9) 0.43329(7) 0.85930(6) 0.03773(17) Uani 1 1 d . . . . .
O4 O 0.68218(11) 0.43344(10) 0.66717(6) 0.0465(2) Uani 1 1 d . . . . .
N2 N 0.95866(8) 0.17653(6) 0.69428(5) 0.02553(12) Uani 1 1 d D U . . .
N1 N 1.02888(8) 0.37239(6) 0.66450(5) 0.02535(13) Uani 1 1 d . . . . .
C6 C 1.03319(9) 0.20064(7) 0.61632(5) 0.02375(13) Uani 1 1 d . . . . .
C27 C 0.39923(9) 0.96559(7) 0.71959(6) 0.02503(14) Uani 1 1 d . . . . .
C19 C 0.66197(10) 0.39901(8) 0.74654(7) 0.02809(16) Uani 1 1 d . . . . .
C5 C 1.06751(8) 0.30739(7) 0.60086(5) 0.02347(13) Uani 1 1 d . . . . .
C22 C 0.69466(9) 0.84073(7) 0.74261(6) 0.02345(13) Uani 1 1 d . . . . .
H22 H 0.668724 0.915161 0.721195 0.028 Uiso 1 1 calc R . . . .
C21 C 0.60397(8) 0.77172(7) 0.75847(6) 0.02236(12) Uani 1 1 d . . . . .
C33 C 0.39753(10) 0.77995(8) 0.63329(6) 0.02718(15) Uani 1 1 d . . . . .
C23 C 0.82444(9) 0.79745(8) 0.75903(7) 0.02712(15) Uani 1 1 d . . . . .
H23 H 0.885629 0.842941 0.748590 0.033 Uiso 1 1 calc R . . . .
C7 C 1.07519(11) 0.13400(9) 0.55278(6) 0.03054(17) Uani 1 1 d . . . . .
H7 H 1.056625 0.063517 0.561499 0.037 Uiso 1 1 calc R . . . .
C26 C 0.64301(10) 0.65995(7) 0.79255(8) 0.03017(17) Uani 1 1 d . . . . .
H26 H 0.582051 0.614346 0.804689 0.036 Uiso 1 1 calc R . . . .
C40 C 0.34705(9) 0.75548(7) 0.82591(6) 0.02474(14) Uani 1 1 d . . . . .
C11 C 0.84130(13) 0.06234(8) 0.80037(7) 0.0354(2) Uani 1 1 d D U . . .
C34 C 0.46803(13) 0.68777(9) 0.60237(7) 0.0343(2) Uani 1 1 d . . . . .
H34 H 0.540325 0.646578 0.632266 0.041 Uiso 1 1 calc R . . . .
C32 C 0.32154(10) 1.02002(9) 0.78128(8) 0.03154(18) Uani 1 1 d . . . . .
H32 H 0.288272 0.980340 0.832026 0.038 Uiso 1 1 calc R . . . .
C12 C 0.88327(10) -0.00667(9) 0.87880(7) 0.02981(17) Uani 1 1 d . . . . .
C13 C 0.79434(12) -0.02615(9) 0.94856(7) 0.03302(19) Uani 1 1 d . . . . .
H13 H 0.822104 -0.071428 1.001625 0.040 Uiso 1 1 calc R . . . .
C4 C 1.14049(9) 0.34327(9) 0.52353(6) 0.02906(17) Uani 1 1 d . . . . .
C24 C 0.86213(10) 0.68671(9) 0.79091(7) 0.03013(17) Uani 1 1 d . . . . .
H24 H 0.949109 0.658110 0.800971 0.036 Uiso 1 1 calc R . . . .
C45 C 0.26493(10) 0.68520(8) 0.81234(7) 0.02984(17) Uani 1 1 d . . . . .
H45 H 0.249641 0.676197 0.754716 0.036 Uiso 1 1 calc R . . . .
C1 C 1.06038(12) 0.47089(9) 0.65358(8) 0.03340(19) Uani 1 1 d . . . . .
H1 H 1.033479 0.514613 0.697057 0.040 Uiso 1 1 calc R . . . .
C17 C 1.05831(11) 0.34102(9) 0.89773(7) 0.03061(17) Uani 1 1 d . . . . .
C41 C 0.36867(12) 0.76983(10) 0.91261(7) 0.03307(19) Uani 1 1 d . . . . .
H41 H 0.424606 0.815603 0.921543 0.040 Uiso 1 1 calc R . . . .
C25 C 0.77244(11) 0.61756(8) 0.80812(8) 0.03319(19) Uani 1 1 d . . . . .
H25 H 0.798984 0.543308 0.829948 0.040 Uiso 1 1 calc R . . . .
C3 C 1.17214(11) 0.44917(10) 0.51408(8) 0.0366(2) Uani 1 1 d . . . . .
H3 H 1.219373 0.475721 0.464026 0.044 Uiso 1 1 calc R . . . .
C28 C 0.44821(12) 1.02541(9) 0.64294(8) 0.0360(2) Uani 1 1 d . . . . .
H28 H 0.498919 0.989190 0.601077 0.043 Uiso 1 1 calc R . . . .
C9 C 1.17802(12) 0.27287(11) 0.45976(7) 0.0363(2) Uani 1 1 d . . . . .
H9 H 1.224234 0.295674 0.407980 0.044 Uiso 1 1 calc R . . . .
C2 C 1.13298(13) 0.51205(10) 0.57878(9) 0.0390(2) Uani 1 1 d . . . . .
H2 H 1.154049 0.581386 0.573505 0.047 Uiso 1 1 calc R . . . .
C42 C 0.30672(14) 0.71585(12) 0.98517(8) 0.0402(2) Uani 1 1 d . . . . .
H42 H 0.318530 0.727287 1.042686 0.048 Uiso 1 1 calc R . . . .
C43 C 0.22680(12) 0.64449(11) 0.97161(9) 0.0405(3) Uani 1 1 d . . . . .
H43 H 0.186834 0.607009 1.020465 0.049 Uiso 1 1 calc R . . . .
C8 C 1.14568(12) 0.17121(11) 0.47503(7) 0.0374(2) Uani 1 1 d . . . . .
H8 H 1.170762 0.125062 0.433067 0.045 Uiso 1 1 calc R . . . .
C16 C 0.71257(16) 0.11006(10) 0.79205(9) 0.0446(3) Uani 1 1 d . . . . .
H16 H 0.685108 0.156652 0.739490 0.054 Uiso 1 1 calc R . . . .
C44 C 0.20606(11) 0.62863(10) 0.88603(9) 0.0369(2) Uani 1 1 d . . . . .
H44 H 0.152942 0.580310 0.877736 0.044 Uiso 1 1 calc R . . . .
C15 C 0.62381(13) 0.08953(12) 0.86085(13) 0.0475(3) Uani 1 1 d . . . . .
H15 H 0.536962 0.121329 0.854315 0.057 Uiso 1 1 calc R . . . .
C14 C 0.66505(12) 0.02114(11) 0.93981(10) 0.0421(3) Uani 1 1 d . . . . .
H14 H 0.606038 0.007213 0.986562 0.051 Uiso 1 1 calc R . . . .
C31 C 0.29388(13) 1.13426(10) 0.76659(11) 0.0441(3) Uani 1 1 d . . . . .
H31 H 0.241413 1.171063 0.807372 0.053 Uiso 1 1 calc R . . . .
C20 C 0.52360(12) 0.40768(11) 0.78331(10) 0.0411(3) Uani 1 1 d . . . . .
H20A H 0.497753 0.337626 0.788975 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.467392 0.461045 0.743269 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.518243 0.429851 0.840933 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.42799(17) 0.65845(12) 0.52559(9) 0.0472(3) Uani 1 1 d . . . . .
H35 H 0.473913 0.596808 0.504438 0.057 Uiso 1 1 calc R . . . .
C38 C 0.28923(13) 0.84129(13) 0.58776(9) 0.0425(3) Uani 1 1 d . . . . .
H38 H 0.241754 0.902609 0.608562 0.051 Uiso 1 1 calc R . . . .
C29 C 0.42055(14) 1.13934(11) 0.62980(11) 0.0479(3) Uani 1 1 d . . . . .
H29 H 0.453505 1.179615 0.579249 0.057 Uiso 1 1 calc R . . . .
C30 C 0.34422(13) 1.19292(9) 0.69163(13) 0.0491(4) Uani 1 1 d . . . . .
H30 H 0.326586 1.269217 0.682654 0.059 Uiso 1 1 calc R . . . .
C36 C 0.32117(19) 0.71963(15) 0.48055(9) 0.0533(4) Uani 1 1 d . . . . .
H36 H 0.295763 0.699193 0.429385 0.064 Uiso 1 1 calc R . . . .
O5B O 0.9002(3) 0.0183(2) 0.66029(19) 0.0448(2) Uani 0.3410(18) 1 d . U P A 2
C37 C 0.25298(17) 0.81002(17) 0.51115(10) 0.0548(4) Uani 1 1 d . . . . .
H37 H 0.181422 0.851173 0.480397 0.066 Uiso 1 1 calc R . . . .
C54 C 1.02213(14) -0.06156(19) 0.89158(16) 0.0668(6) Uani 1 1 d . . . . .
H54A H 1.043989 -0.117068 0.854416 0.100 Uiso 1 1 calc GR . . . .
H54B H 1.034151 -0.094692 0.953109 0.100 Uiso 1 1 calc GR . . . .
H54C H 1.076957 -0.008003 0.875395 0.100 Uiso 1 1 calc GR . . . .
C18 C 1.1479(2) 0.32904(14) 0.97346(12) 0.0670(6) Uani 1 1 d . . . . .
H18A H 1.132394 0.269111 1.018857 0.100 Uiso 1 1 calc GR . . . .
H18B H 1.132519 0.395551 0.998280 0.100 Uiso 1 1 calc GR . . . .
H18C H 1.235894 0.314787 0.951627 0.100 Uiso 1 1 calc GR . . . .
C10B C 0.90561(15) 0.08548(14) 0.70839(13) 0.0378(2) Uani 0.3410(18) 1 d D U P
A 2
C10A C 0.94466(12) 0.07192(11) 0.72498(7) 0.0378(2) Uani 0.6590(18) 1 d D U P A
1
O5A O 1.00618(17) -0.01276(11) 0.69796(10) 0.0448(2) Uani 0.6590(18) 1 d . U P
A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.9523(7) . ?
Co1 O1 1.9927(8) . ?
Co1 N2 2.0164(8) . ?
Co1 N1 2.0433(8) . ?
P1 C27 1.7869(9) . ?
P1 C21 1.7855(9) . ?
P1 C33 1.7922(10) . ?
P1 C40 1.7882(9) . ?
O3 C19 1.2796(13) . ?
O1 C17 1.2780(14) . ?
O2 C17 1.2344(13) . ?
O4 C19 1.2277(13) . ?
N2 C6 1.4004(11) . ?
N2 C10B 1.3474(19) . ?
N2 C10A 1.3504(15) . ?
N1 C5 1.3686(12) . ?
N1 C1 1.3243(13) . ?
C6 C5 1.4340(13) . ?
C6 C7 1.3864(13) . ?
C27 C32 1.3909(14) . ?
C27 C28 1.3984(14) . ?
C19 C20 1.5194(16) . ?
C5 C4 1.4176(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.3929(12) . ?
C22 C23 1.3925(13) . ?
C21 C26 1.4025(12) . ?
C33 C34 1.3924(15) . ?
C33 C38 1.3968(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.3826(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.4128(15) . ?
C26 H26 0.9300 . ?
C26 C25 1.3850(15) . ?
C40 C45 1.3975(14) . ?
C40 C41 1.3990(14) . ?
C11 C12 1.3876(17) . ?
C11 C16 1.378(2) . ?
C11 C10B 1.521(2) . ?
C11 C10A 1.5359(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.3956(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.3925(16) . ?
C12 C13 1.3908(14) . ?
C12 C54 1.5026(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.3830(18) . ?
C4 C3 1.4162(16) . ?
C4 C9 1.4149(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.3864(16) . ?
C45 H45 0.9300 . ?
C45 C44 1.3956(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.4077(15) . ?
C17 C18 1.5022(17) . ?
C41 H41 0.9300 . ?
C41 C42 1.3856(15) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.3647(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.3889(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.3639(19) . ?
C2 H2 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.391(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(2) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.382(2) . ?
C44 H44 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.379(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.3893(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.364(3) . ?
O5B C10B 1.222(3) . ?
C37 H37 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10A O5A 1.258(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
O3 Co1 O1 109.85(3) . . ?
O3 Co1 N2 118.08(3) . . ?
O3 Co1 N1 124.58(3) . . ?
O1 Co1 N2 109.60(3) . . ?
O1 Co1 N1 109.72(3) . . ?
N2 Co1 N1 82.00(3) . . ?
C27 P1 C33 107.02(5) . . ?
C27 P1 C40 112.64(4) . . ?
C21 P1 C27 110.36(4) . . ?
C21 P1 C33 111.25(4) . . ?
C21 P1 C40 106.61(4) . . ?
C40 P1 C33 109.01(4) . . ?
C19 O3 Co1 122.78(7) . . ?
C17 O1 Co1 106.79(6) . . ?
C6 N2 Co1 112.92(6) . . ?
C10B N2 Co1 126.72(10) . . ?
C10B N2 C6 119.98(11) . . ?
C10A N2 Co1 124.68(7) . . ?
C10A N2 C6 119.85(9) . . ?
C5 N1 Co1 112.29(6) . . ?
C1 N1 Co1 128.44(7) . . ?
C1 N1 C5 119.27(8) . . ?
N2 C6 C5 115.41(8) . . ?
C7 C6 N2 127.44(9) . . ?
C7 C6 C5 117.14(8) . . ?
C32 C27 P1 121.52(7) . . ?
C32 C27 C28 120.09(9) . . ?
C28 C27 P1 118.39(8) . . ?
O3 C19 C20 115.11(10) . . ?
O4 C19 O3 125.44(11) . . ?
O4 C19 C20 119.45(11) . . ?
N1 C5 C6 117.30(7) . . ?
N1 C5 C4 121.41(9) . . ?
C4 C5 C6 121.28(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.52(8) . . ?
C22 C21 P1 122.45(6) . . ?
C22 C21 C26 120.09(8) . . ?
C26 C21 P1 117.44(7) . . ?
C34 C33 P1 121.57(8) . . ?
C34 C33 C38 120.18(11) . . ?
C38 C33 P1 118.18(9) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.85(9) . . ?
C24 C23 H23 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.20(10) . . ?
C8 C7 H7 119.4 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.93(9) . . ?
C25 C26 H26 120.0 . . ?
C45 C40 P1 120.95(7) . . ?
C45 C40 C41 120.17(9) . . ?
C41 C40 P1 118.67(7) . . ?
C12 C11 C10B 132.33(11) . . ?
C12 C11 C10A 115.26(10) . . ?
C16 C11 C12 119.97(10) . . ?
C16 C11 C10B 106.82(11) . . ?
C16 C11 C10A 124.58(10) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.64(13) . . ?
C35 C34 H34 120.7 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.61(12) . . ?
C31 C32 H32 120.2 . . ?
C11 C12 C13 119.26(10) . . ?
C11 C12 C54 122.40(13) . . ?
C13 C12 C54 118.34(14) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.67(11) . . ?
C14 C13 H13 119.7 . . ?
C3 C4 C5 117.71(10) . . ?
C9 C4 C5 119.16(10) . . ?
C9 C4 C3 123.12(9) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.12(9) . . ?
C25 C24 H24 119.4 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.40(10) . . ?
C44 C45 H45 120.3 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.61(11) . . ?
C2 C1 H1 118.7 . . ?
O1 C17 C18 117.25(10) . . ?
O2 C17 O1 122.80(10) . . ?
O2 C17 C18 119.95(11) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.99(11) . . ?
C42 C41 H41 120.0 . . ?
C26 C25 C24 119.47(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.67(9) . . ?
C2 C3 H3 120.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.50(13) . . ?
C29 C28 H28 120.3 . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.29(9) . . ?
C8 C9 H9 120.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.33(10) . . ?
C3 C2 H2 120.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.71(12) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.70(10) . . ?
C44 C43 H43 119.6 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.89(10) . . ?
C9 C8 H8 119.1 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.81(12) . . ?
C15 C16 H16 119.6 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.98(11) . . ?
C43 C44 H44 120.0 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.62(12) . . ?
C14 C15 H15 120.2 . . ?
C13 C14 C15 119.66(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.07(13) . . ?
C30 C31 H31 120.0 . . ?
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 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.99(14) . . ?
C36 C35 H35 119.5 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.49(14) . . ?
C37 C38 H38 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.14(13) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.58(11) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(12) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.74(15) . . ?
C36 C37 H37 119.6 . . ?
C12 C54 H54A 109.5 . . ?
C12 C54 H54B 109.5 . . ?
C12 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C10B C11 114.25(15) . . ?
O5B C10B N2 131.33(19) . . ?
O5B C10B C11 114.42(17) . . ?
N2 C10A C11 113.10(11) . . ?
O5A C10A N2 126.66(13) . . ?
O5A C10A C11 120.24(12) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop'
_olex2_submission_original_sample_id EL-01-248
_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 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.809
####################################################################### 
# 
# 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_el-01-180
_database_code_depnum_ccdc_archive 'CCDC 1862102'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2017-10-31
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5395)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Co N2 O5, C24 H20 P, C4 H10 O'
_chemical_formula_sum            'C55 H61 Co N2 O6 P'
_chemical_formula_weight         935.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C216 H232 Co4 N8 O24 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.10757(17)
_cell_length_b                   22.2355(3)
_cell_length_c                   16.9979(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.0538(14)
_cell_angle_gamma                90
_cell_volume                     4862.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41192
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      38.2400
_cell_measurement_theta_min      1.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -14 13 0.1066
15 14 -13 0.1066
-1 -3 -5 0.1778
1 3 5 0.1778
-5 1 4 0.1068
5 -1 -2 0.0529
0 0 -1 0.1674
0 0 1 0.1674
-5 0 -2 0.1382
1 4 -5 0.1226
-2 5 5 0.1310
0 -5 3 0.1365
0 -5 1 0.1201
2 -3 -5 0.1483
-2 3 5 0.1483
5 2 -5 0.0808
-5 -2 5 0.0975
-5 -3 -1 0.1323
5 3 1 0.1323
-1 1 1 0.1017
-3 5 -4 0.1246
2 5 -5 0.1163

_exptl_crystal_recrystallization_method 
'Layering of diethyl ether with a concentrated solution of the sample in acetonitrile'
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.178
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.9539 -14.0832 12.9874 0.1768 0.7404 -0.6576
14.9539 14.0832 -12.9874 -0.1768 -0.7404 0.6576
-1.0132 -2.9727 -5.0016 0.0134 0.1623 0.1880
1.0132 2.9727 5.0016 -0.0134 -0.1623 -0.1880
-4.9912 0.9706 4.0189 -0.1058 0.1713 -0.2175
4.9975 -0.9813 -2.0214 0.1254 -0.1998 0.1398
-0.0031 0.0054 -0.9987 -0.0098 0.0143 0.0388
0.0031 -0.0054 0.9987 0.0098 -0.0143 -0.0388
-5.0090 0.0034 -1.9775 -0.1359 0.2710 0.0175
0.9810 4.0259 -4.9816 -0.1395 -0.0339 0.1983
-1.9904 4.9671 5.0216 -0.1403 -0.0451 -0.2281
0.0143 -5.0130 2.9762 0.1718 0.0281 -0.1066
0.0080 -5.0023 0.9787 0.1523 0.0566 -0.0289
1.9884 -2.9683 -5.0136 0.0833 0.0168 0.2241
-1.9884 2.9683 5.0136 -0.0833 -0.0168 -0.2241
4.9852 2.0330 -5.0056 0.0106 -0.1995 0.2504
-4.9852 -2.0330 5.0056 -0.0106 0.1995 -0.2504
-5.0030 -3.0001 -0.9908 -0.0406 0.2992 -0.0154
5.0030 3.0001 0.9908 0.0406 -0.2992 0.0154
-0.9984 0.9925 1.0067 -0.0420 0.0201 -0.0528
-3.0191 5.0140 -3.9629 -0.2514 0.1317 0.1093
1.9806 5.0267 -4.9816 -0.1448 -0.0965 0.2083

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω 23.00 48.50 0.50 13.84 -- 22.26-142.00 -3.00 51 2 ω 35.00 61.50 0.50 13.84 -- 22.26-128.00 168.00 53 3 ω 11.00 86.50 0.50 13.84 -- 22.26 57.00 0.00 151 4 ω 3.00 93.50 0.50 13.84 -- 22.26 77.00 90.00 181 5 ω 43.00 69.50 0.50 13.84 -- 22.26 178.00 -30.00 53 6 ω 39.00 92.50 0.50 13.84 -- 22.26 178.00 120.00 107 7 ω -48.00 9.00 0.50 13.84 -- 22.26 -38.00 -90.00 114 8 ω -90.00 -6.50 0.50 13.84 -- -22.26 -77.00-150.00 167 9 ω -87.00 -54.50 0.50 13.84 -- -22.26 -38.00 -60.00 65'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0233395000
_diffrn_orient_matrix_UB_12      -0.0285358000
_diffrn_orient_matrix_UB_13      0.0095435000
_diffrn_orient_matrix_UB_21      -0.0485010000
_diffrn_orient_matrix_UB_22      -0.0141642000
_diffrn_orient_matrix_UB_23      -0.0141967000
_diffrn_orient_matrix_UB_31      0.0118808000
_diffrn_orient_matrix_UB_32      -0.0018125000
_diffrn_orient_matrix_UB_33      -0.0389223000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18590
_reflns_number_total             23500
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         23500
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+1.9087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1314
_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
 C2S_2-C1S_2
 1.518 with sigma of 0.002
 C1S_2-C3S_2
 2.374 with sigma of 0.008
 C4S_1-C3S_1
 1.518 with sigma of 0.005
 O1S_1-C3S_1 = O1S_1-C1S_1
 O1S_2-C3S_2 = O1S_2-C1S_2
 1.419 with sigma of 0.002
 C1S_1-C3S_1
 C1S_2-C3S_2
 2.374 with sigma of 0.004
 C2S_2-C1S_2 \\sim C4S_2-C3S_2
 with sigma of 0.002
 O1S_1-C3S_1 \\sim O1S_1-C1S_1
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C3S_2) \\sim Ueq, Uanis(C1S_2) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C1S_1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C4S_1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(O1S_1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C3S_2) = Uanis(C3S_1)
Uanis(O1S_1) = Uanis(O1S_2)
Uanis(C1S_2) = Uanis(C1S_1)
Uanis(C2S_1) = Uanis(C2S_2)
Uanis(C4S_1) = Uanis(C4S_2)
4. Rigid body (RIGU) restrains
 C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1S_2, C2S_2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C3S_2, C4S_2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1S_2, C1S_2, C3S_2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1S_1, C1S_1, C2S_1, C3S_1, C4S_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1S_1, C1S_1, C2S_1, C3S_1, C4S_1, H2SA_1, H2SB_1, H2SC_1, H4SA_1, H4SB_1,
 H4SC_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1S_1, C2S_1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C3S_1, C4S_1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1S_1, C1S_1, C3S_1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1S_1, C3S_1, O1S_2, C2S_2, C4S_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{O1S_2, C1S_2, C2S_2, C3S_2, C4S_2}
as
{O1S_1, C1S_1, C2S_1, C3S_1, C4S_1} sigma for 1-2: 0.002 1-3: 0.004
6. Others
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=1-FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C1S(H1SA,H1SB), C3S(H3SA,H3SB)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
7.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C2S(H2SA,
 H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_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 0.39077(2) 0.58634(2) 0.76433(2) 0.01508(4) Uani 1 1 d . . . . .
P1 P -0.12130(2) 0.41446(2) 0.69425(2) 0.01397(5) Uani 1 1 d . . . . .
O1 O 0.53281(6) 0.61509(4) 0.77167(5) 0.02182(15) Uani 1 1 d . . . . .
O2 O 0.54433(7) 0.60565(4) 0.90298(5) 0.02444(16) Uani 1 1 d . . . . .
O3 O 0.29934(6) 0.64824(4) 0.79406(5) 0.02099(15) Uani 1 1 d . . . . .
O4 O 0.18082(7) 0.57652(4) 0.79257(7) 0.0322(2) Uani 1 1 d . . . . .
O5 O 0.24618(7) 0.56257(5) 0.52865(5) 0.02689(18) Uani 1 1 d . . . . .
N1 N 0.33470(7) 0.54619(4) 0.65922(5) 0.01606(14) Uani 1 1 d . . . . .
N2 N 0.37908(7) 0.50166(4) 0.80712(6) 0.01688(15) Uani 1 1 d . . . . .
C1 C 0.30028(7) 0.48784(4) 0.66872(6) 0.01611(16) Uani 1 1 d . . . . .
C2 C 0.25004(8) 0.44932(5) 0.60922(7) 0.02075(19) Uani 1 1 d . . . . .
H2 H 0.232784 0.462858 0.556576 0.025 Uiso 1 1 calc R . . . .
C3 C 0.22496(9) 0.38993(5) 0.62781(8) 0.0243(2) Uani 1 1 d . . . . .
H3 H 0.191756 0.365040 0.586818 0.029 Uiso 1 1 calc R . . . .
C4 C 0.24802(8) 0.36781(5) 0.70441(8) 0.0234(2) Uani 1 1 d . . . . .
H4 H 0.229757 0.328674 0.715185 0.028 Uiso 1 1 calc R . . . .
C5 C 0.29989(8) 0.40508(5) 0.76697(7) 0.01990(18) Uani 1 1 d . . . . .
C6 C 0.32878(10) 0.38573(5) 0.84751(8) 0.0259(2) Uani 1 1 d . . . . .
H6 H 0.311452 0.347190 0.861676 0.031 Uiso 1 1 calc R . . . .
C7 C 0.38204(11) 0.42339(6) 0.90462(8) 0.0270(2) Uani 1 1 d . . . . .
H7 H 0.401586 0.410894 0.957580 0.032 Uiso 1 1 calc R . . . .
C8 C 0.40654(9) 0.48156(5) 0.88121(7) 0.02225(19) Uani 1 1 d . . . . .
H8 H 0.443806 0.506987 0.919760 0.027 Uiso 1 1 calc R . . . .
C9 C 0.32581(7) 0.46452(4) 0.74884(6) 0.01596(16) Uani 1 1 d . . . . .
C10 C 0.31073(8) 0.57646(5) 0.58932(6) 0.01745(17) Uani 1 1 d . U . . .
C11 C 0.37280(8) 0.63334(5) 0.58804(6) 0.01864(17) Uani 1 1 d . U . . .
C12 C 0.32659(12) 0.68918(6) 0.59253(8) 0.0305(3) Uani 1 1 d . U . . .
H12 H 0.257434 0.691572 0.597952 0.037 Uiso 1 1 calc R . . . .
C13 C 0.38407(17) 0.74183(6) 0.58891(9) 0.0438(4) Uani 1 1 d . U . . .
H13 H 0.353408 0.779182 0.592616 0.053 Uiso 1 1 calc R . . . .
C14 C 0.48564(16) 0.73829(7) 0.57988(9) 0.0445(4) Uani 1 1 d . U . . .
H14 H 0.523644 0.773281 0.577085 0.053 Uiso 1 1 calc R . . . .
C15 C 0.53145(13) 0.68310(7) 0.57495(9) 0.0376(3) Uani 1 1 d . U . . .
H15 H 0.600359 0.681339 0.568748 0.045 Uiso 1 1 calc R . . . .
C16 C 0.47679(10) 0.62972(6) 0.57907(8) 0.0253(2) Uani 1 1 d . U . . .
C17 C 0.52920(11) 0.57025(8) 0.57485(12) 0.0397(3) Uani 1 1 d . U . . .
H17A H 0.554091 0.555457 0.628136 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.586651 0.575063 0.547856 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.480443 0.542123 0.545869 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.20683(8) 0.62970(5) 0.79730(7) 0.01922(18) Uani 1 1 d . . . . .
C29 C 0.12821(8) 0.67969(5) 0.80525(8) 0.0231(2) Uani 1 1 d . . . . .
C30 C 0.17113(11) 0.71933(7) 0.87799(9) 0.0322(3) Uani 1 1 d . . . . .
H30A H 0.180644 0.695444 0.925889 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.122940 0.751243 0.881710 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.236639 0.736114 0.871882 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.11344(10) 0.71762(7) 0.72858(9) 0.0315(3) Uani 1 1 d . . . . .
H32A H 0.179233 0.733840 0.722177 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.066029 0.749934 0.732318 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.085816 0.692841 0.683246 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.02449(10) 0.65221(7) 0.81467(10) 0.0345(3) Uani 1 1 d . . . . .
H33A H -0.003126 0.628742 0.768044 0.052 Uiso 1 1 calc GR . . . .
H33B H -0.023484 0.683741 0.820642 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.034853 0.626878 0.861260 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.58297(8) 0.61883(5) 0.84413(6) 0.01719(16) Uani 1 1 d . . . . .
C36 C 0.69660(8) 0.63936(5) 0.85337(7) 0.01921(18) Uani 1 1 d . . . . .
C37 C 0.75757(9) 0.58648(6) 0.82843(9) 0.0270(2) Uani 1 1 d . . . . .
H37A H 0.751402 0.552473 0.861996 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.829456 0.597417 0.834042 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.730189 0.576299 0.773555 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.70431(10) 0.69287(7) 0.79882(11) 0.0384(4) Uani 1 1 d . . . . .
H39A H 0.673872 0.682516 0.744570 0.058 Uiso 1 1 calc GR . . . .
H39B H 0.776049 0.703295 0.801951 0.058 Uiso 1 1 calc GR . . . .
H39C H 0.667862 0.726530 0.815586 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.74153(10) 0.65636(8) 0.94012(9) 0.0358(3) Uani 1 1 d . . . . .
H40A H 0.701389 0.688506 0.956513 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.812311 0.669172 0.944299 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.739147 0.622102 0.974083 0.054 Uiso 1 1 calc GR . . . .
C41 C -0.10388(7) 0.48168(4) 0.64040(6) 0.01539(15) Uani 1 1 d . . . . .
C42 C -0.00816(8) 0.49182(5) 0.61817(7) 0.02093(19) Uani 1 1 d . . . . .
H42 H 0.041809 0.461612 0.624396 0.025 Uiso 1 1 calc R . . . .
C43 C 0.01211(9) 0.54730(5) 0.58669(8) 0.0239(2) Uani 1 1 d . . . . .
H43 H 0.075785 0.554386 0.571918 0.029 Uiso 1 1 calc R . . . .
C44 C -0.06295(10) 0.59202(5) 0.57741(7) 0.0238(2) Uani 1 1 d . . . . .
H44 H -0.049079 0.629307 0.557016 0.029 Uiso 1 1 calc R . . . .
C45 C -0.15885(10) 0.58148(5) 0.59838(8) 0.0228(2) Uani 1 1 d . . . . .
H45 H -0.208987 0.611614 0.591528 0.027 Uiso 1 1 calc R . . . .
C46 C -0.17996(8) 0.52626(5) 0.62944(7) 0.01847(17) Uani 1 1 d . . . . .
H46 H -0.244385 0.519008 0.642861 0.022 Uiso 1 1 calc R . . . .
C47 C -0.06082(8) 0.42640(5) 0.79707(6) 0.01762(17) Uani 1 1 d . . . . .
C48 C 0.02446(9) 0.46530(6) 0.81560(8) 0.0250(2) Uani 1 1 d . . . . .
H48 H 0.046300 0.487219 0.775259 0.030 Uiso 1 1 calc R . . . .
C49 C 0.07616(11) 0.47095(7) 0.89451(9) 0.0333(3) Uani 1 1 d . . . . .
H49 H 0.133360 0.496338 0.907002 0.040 Uiso 1 1 calc R . . . .
C50 C 0.04274(12) 0.43882(7) 0.95485(8) 0.0325(3) Uani 1 1 d . . . . .
H50 H 0.077685 0.442738 1.007640 0.039 Uiso 1 1 calc R . . . .
C51 C -0.04252(12) 0.40091(6) 0.93675(8) 0.0303(3) Uani 1 1 d . . . . .
H51 H -0.064890 0.379774 0.977512 0.036 Uiso 1 1 calc R . . . .
C52 C -0.09480(10) 0.39436(5) 0.85779(7) 0.0237(2) Uani 1 1 d . . . . .
H52 H -0.151881 0.368850 0.845635 0.028 Uiso 1 1 calc R . . . .
C53 C -0.25685(7) 0.39887(5) 0.68810(6) 0.01637(16) Uani 1 1 d . . . . .
C54 C -0.31361(9) 0.43403(6) 0.73234(9) 0.0264(2) Uani 1 1 d . . . . .
H54 H -0.280295 0.463176 0.767340 0.032 Uiso 1 1 calc R . . . .
C55 C -0.42024(10) 0.42535(7) 0.72393(11) 0.0344(3) Uani 1 1 d . . . . .
H55 H -0.458539 0.449435 0.752334 0.041 Uiso 1 1 calc R . . . .
C56 C -0.46962(9) 0.38090(7) 0.67333(9) 0.0294(3) Uani 1 1 d . . . . .
H56 H -0.540844 0.375008 0.668133 0.035 Uiso 1 1 calc R . . . .
C57 C -0.41297(9) 0.34535(6) 0.63059(8) 0.0267(2) Uani 1 1 d . . . . .
H57 H -0.446144 0.315166 0.597336 0.032 Uiso 1 1 calc R . . . .
C58 C -0.30666(8) 0.35442(5) 0.63698(7) 0.02081(19) Uani 1 1 d . . . . .
H58 H -0.269086 0.330946 0.607306 0.025 Uiso 1 1 calc R . . . .
C59 C -0.05998(7) 0.35169(4) 0.65639(6) 0.01568(16) Uani 1 1 d . . . . .
C60 C -0.07876(8) 0.34039(5) 0.57392(7) 0.01912(17) Uani 1 1 d . . . . .
H60 H -0.118859 0.366744 0.538271 0.023 Uiso 1 1 calc R . . . .
C61 C -0.03637(9) 0.28897(5) 0.54612(7) 0.02230(19) Uani 1 1 d . . . . .
H61 H -0.048750 0.280761 0.491468 0.027 Uiso 1 1 calc R . . . .
C62 C 0.02439(9) 0.24975(5) 0.59944(8) 0.0235(2) Uani 1 1 d . . . . .
H62 H 0.052482 0.215606 0.580206 0.028 Uiso 1 1 calc R . . . .
C63 C 0.04316(8) 0.26137(5) 0.68102(8) 0.0224(2) Uani 1 1 d . . . . .
H63 H 0.083950 0.235131 0.716414 0.027 Uiso 1 1 calc R . . . .
C64 C 0.00102(8) 0.31228(5) 0.70996(7) 0.01905(18) Uani 1 1 d . . . . .
H64 H 0.013327 0.320097 0.764713 0.023 Uiso 1 1 calc R . . . .
O1S_1 O 0.2928(2) 0.65262(11) 1.0616(2) 0.0454(5) Uani 0.574(3) 1 d D U P A 2
C1S_1 C 0.3628(2) 0.69907(13) 1.0896(2) 0.0455(5) Uani 0.574(3) 1 d D U P A 2
H1SA_1 H 0.376270 0.722426 1.044461 0.055 Uiso 0.574(3) 1 calc R . P A 2
H1SB_1 H 0.428193 0.681898 1.116728 0.055 Uiso 0.574(3) 1 calc R . P A 2
C2S_1 C 0.3205(3) 0.73964(15) 1.1464(2) 0.0446(5) Uani 0.574(3) 1 d D U P A 2
H2SA_1 H 0.249624 0.749688 1.123996 0.067 Uiso 0.574(3) 1 calc GR U P A 2
H2SB_1 H 0.361277 0.775738 1.154793 0.067 Uiso 0.574(3) 1 calc GR U P A 2
H2SC_1 H 0.323447 0.719391 1.196666 0.067 Uiso 0.574(3) 1 calc GR U P A 2
C3S_1 C 0.3291(3) 0.60729(10) 1.01579(19) 0.0464(4) Uani 0.574(3) 1 d D U P A 2
H3SA_1 H 0.402751 0.612901 1.016972 0.056 Uiso 0.574(3) 1 calc R . P A 2
H3SB_1 H 0.292923 0.610041 0.960502 0.056 Uiso 0.574(3) 1 calc R . P A 2
C4S_1 C 0.3110(3) 0.54621(11) 1.0489(2) 0.0443(5) Uani 0.574(3) 1 d D U P A 2
H4SA_1 H 0.325030 0.515682 1.012475 0.066 Uiso 0.574(3) 1 calc GR U P A 2
H4SB_1 H 0.239987 0.543110 1.055363 0.066 Uiso 0.574(3) 1 calc GR U P A 2
H4SC_1 H 0.356309 0.540913 1.099902 0.066 Uiso 0.574(3) 1 calc GR U P A 2
O1S_2 O 0.3103(3) 0.64891(14) 1.0788(3) 0.0454(5) Uani 0.426(3) 1 d D U P A 1
C1S_2 C 0.3773(3) 0.69583(14) 1.1111(3) 0.0455(5) Uani 0.426(3) 1 d D U P A 1
H1SA_2 H 0.430860 0.701155 1.079414 0.055 Uiso 0.426(3) 1 calc R . P A 1
H1SB_2 H 0.410859 0.685898 1.165469 0.055 Uiso 0.426(3) 1 calc R . P A 1
C2S_2 C 0.3161(3) 0.75307(15) 1.1109(3) 0.0446(5) Uani 0.426(3) 1 d D U P A 1
H2SA_2 H 0.289575 0.765174 1.056643 0.067 Uiso 0.426(3) 1 calc GR . P A 1
H2SB_2 H 0.360362 0.784082 1.137989 0.067 Uiso 0.426(3) 1 calc GR . P A 1
H2SC_2 H 0.259204 0.746484 1.138059 0.067 Uiso 0.426(3) 1 calc GR . P A 1
C3S_2 C 0.3608(3) 0.59900(15) 1.0520(3) 0.0464(4) Uani 0.426(3) 1 d D U P A 1
H3SA_2 H 0.406842 0.580391 1.096898 0.056 Uiso 0.426(3) 1 calc R . P A 1
H3SB_2 H 0.402068 0.611939 1.013450 0.056 Uiso 0.426(3) 1 calc R . P A 1
C4S_2 C 0.2798(3) 0.55458(18) 1.0137(3) 0.0443(5) Uani 0.426(3) 1 d D U P A 1
H4SA_2 H 0.236213 0.572830 0.968169 0.066 Uiso 0.426(3) 1 calc GR . P A 1
H4SB_2 H 0.238260 0.542725 1.051854 0.066 Uiso 0.426(3) 1 calc GR . P A 1
H4SC_2 H 0.313312 0.519835 0.996747 0.066 Uiso 0.426(3) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9497(8) . ?
Co1 O3 1.9540(8) . ?
Co1 N1 2.0065(9) . ?
Co1 N2 2.0350(9) . ?
P1 C41 1.7899(10) . ?
P1 C47 1.7950(11) . ?
P1 C53 1.7936(10) . ?
P1 C59 1.7905(10) . ?
O1 C35 1.2828(13) . ?
O2 C35 1.2399(14) . ?
O3 C28 1.2919(13) . ?
O4 C28 1.2289(14) . ?
O5 C10 1.2411(13) . ?
N1 C1 1.3931(13) . ?
N1 C10 1.3491(14) . ?
N2 C8 1.3197(14) . ?
N2 C9 1.3732(13) . ?
C1 C2 1.3910(14) . ?
C1 C9 1.4356(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.4113(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3703(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.4151(17) . ?
C5 C6 1.4155(18) . ?
C5 C9 1.4132(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.3678(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.4083(17) . ?
C8 H8 0.9300 . ?
C10 C11 1.5062(15) . ?
C11 C12 1.3902(17) . ?
C11 C16 1.4027(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.3950(18) . ?
C16 C17 1.498(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 C29 1.5393(16) . ?
C29 C30 1.5348(18) . ?
C29 C32 1.5331(19) . ?
C29 C33 1.5267(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.5368(14) . ?
C36 C37 1.5267(16) . ?
C36 C39 1.5237(18) . ?
C36 C40 1.5267(18) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.3963(14) . ?
C41 C46 1.3930(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.3904(16) . ?
C43 H43 0.9300 . ?
C43 C44 1.3863(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.3906(18) . ?
C45 H45 0.9300 . ?
C45 C46 1.3854(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.4007(16) . ?
C47 C52 1.3956(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.3876(18) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.3927(18) . ?
C52 H52 0.9300 . ?
C53 C54 1.3947(15) . ?
C53 C58 1.3929(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.3909(17) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.3822(19) . ?
C57 H57 0.9300 . ?
C57 C58 1.3915(15) . ?
C58 H58 0.9300 . ?
C59 C60 1.3988(15) . ?
C59 C64 1.3991(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.3927(15) . ?
C61 H61 0.9300 . ?
C61 C62 1.3928(18) . ?
C62 H62 0.9300 . ?
C62 C63 1.3854(19) . ?
C63 H63 0.9300 . ?
C63 C64 1.3901(15) . ?
C64 H64 0.9300 . ?
O1S_1 C1S_1 1.4027(13) . ?
O1S_1 C3S_1 1.4105(13) . ?
C1S_1 H1SA_1 0.9700 . ?
C1S_1 H1SB_1 0.9700 . ?
C1S_1 C2S_1 1.503(2) . ?
C2S_1 H2SA_1 0.9600 . ?
C2S_1 H2SB_1 0.9600 . ?
C2S_1 H2SC_1 0.9600 . ?
C3S_1 H3SA_1 0.9700 . ?
C3S_1 H3SB_1 0.9700 . ?
C3S_1 C4S_1 1.5061(19) . ?
C4S_1 H4SA_1 0.9600 . ?
C4S_1 H4SB_1 0.9600 . ?
C4S_1 H4SC_1 0.9600 . ?
O1S_2 C1S_2 1.4060(13) . ?
O1S_2 C3S_2 1.4115(13) . ?
C1S_2 H1SA_2 0.9700 . ?
C1S_2 H1SB_2 0.9700 . ?
C1S_2 C2S_2 1.5047(16) . ?
C2S_2 H2SA_2 0.9600 . ?
C2S_2 H2SB_2 0.9600 . ?
C2S_2 H2SC_2 0.9600 . ?
C3S_2 H3SA_2 0.9700 . ?
C3S_2 H3SB_2 0.9700 . ?
C3S_2 C4S_2 1.503(2) . ?
C4S_2 H4SA_2 0.9600 . ?
C4S_2 H4SB_2 0.9600 . ?
C4S_2 H4SC_2 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
O1 Co1 O3 112.21(4) . . ?
O1 Co1 N1 112.66(4) . . ?
O1 Co1 N2 114.64(4) . . ?
O3 Co1 N1 113.93(4) . . ?
O3 Co1 N2 117.86(4) . . ?
N1 Co1 N2 82.34(4) . . ?
C41 P1 C47 107.37(5) . . ?
C41 P1 C53 110.71(5) . . ?
C41 P1 C59 110.92(5) . . ?
C53 P1 C47 109.45(5) . . ?
C59 P1 C47 108.68(5) . . ?
C59 P1 C53 109.65(5) . . ?
C35 O1 Co1 112.96(7) . . ?
C28 O3 Co1 114.42(7) . . ?
C1 N1 Co1 112.50(7) . . ?
C10 N1 Co1 123.08(7) . . ?
C10 N1 C1 122.74(9) . . ?
C8 N2 Co1 128.98(8) . . ?
C8 N2 C9 119.51(10) . . ?
C9 N2 Co1 111.19(7) . . ?
N1 C1 C9 115.13(9) . . ?
C2 C1 N1 127.43(10) . . ?
C2 C1 C9 117.33(9) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.76(11) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.02(10) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.38(10) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 123.34(10) . . ?
C9 C5 C4 118.99(11) . . ?
C9 C5 C6 117.66(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.38(11) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.35(12) . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 123.05(11) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N2 C9 C1 117.44(9) . . ?
N2 C9 C5 121.03(10) . . ?
C5 C9 C1 121.51(9) . . ?
O5 C10 N1 127.89(10) . . ?
O5 C10 C11 118.76(10) . . ?
N1 C10 C11 113.35(9) . . ?
C12 C11 C10 120.46(11) . . ?
C12 C11 C16 119.99(11) . . ?
C16 C11 C10 119.50(10) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.04(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.94(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.17(14) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.43(16) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 121.32(11) . . ?
C15 C16 C11 118.41(13) . . ?
C15 C16 C17 120.26(13) . . ?
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 . . ?
O3 C28 C29 115.02(9) . . ?
O4 C28 O3 123.72(10) . . ?
O4 C28 C29 121.24(10) . . ?
C30 C29 C28 109.72(10) . . ?
C32 C29 C28 107.47(10) . . ?
C32 C29 C30 109.63(11) . . ?
C33 C29 C28 110.17(10) . . ?
C33 C29 C30 109.97(11) . . ?
C33 C29 C32 109.85(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C35 C36 115.19(9) . . ?
O2 C35 O1 123.08(10) . . ?
O2 C35 C36 121.71(10) . . ?
C37 C36 C35 106.95(9) . . ?
C37 C36 C40 109.47(10) . . ?
C39 C36 C35 110.23(9) . . ?
C39 C36 C37 109.46(11) . . ?
C39 C36 C40 109.63(12) . . ?
C40 C36 C35 111.04(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P1 118.86(8) . . ?
C46 C41 P1 120.29(8) . . ?
C46 C41 C42 120.41(10) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.70(10) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.76(11) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.44(10) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.22(11) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.3 . . ?
C45 C46 C41 119.44(10) . . ?
C45 C46 H46 120.3 . . ?
C48 C47 P1 119.65(9) . . ?
C52 C47 P1 120.04(9) . . ?
C52 C47 C48 120.20(11) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.60(12) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.19(13) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.27(12) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.28(13) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 120.3 . . ?
C51 C52 C47 119.44(12) . . ?
C51 C52 H52 120.3 . . ?
C54 C53 P1 119.02(8) . . ?
C58 C53 P1 120.94(8) . . ?
C58 C53 C54 119.96(9) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.74(12) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.21(12) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.98(11) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.46(12) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 120.2 . . ?
C57 C58 C53 119.61(11) . . ?
C57 C58 H58 120.2 . . ?
C60 C59 P1 119.70(8) . . ?
C60 C59 C64 120.55(9) . . ?
C64 C59 P1 119.63(8) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.86(10) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.59(11) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.27(10) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.98(11) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.1 . . ?
C63 C64 C59 119.74(11) . . ?
C63 C64 H64 120.1 . . ?
C1S_1 O1S_1 C3S_1 116.48(19) . . ?
O1S_1 C1S_1 H1SA_1 109.4 . . ?
O1S_1 C1S_1 H1SB_1 109.4 . . ?
O1S_1 C1S_1 C2S_1 111.2(2) . . ?
H1SA_1 C1S_1 H1SB_1 108.0 . . ?
C2S_1 C1S_1 H1SA_1 109.4 . . ?
C2S_1 C1S_1 H1SB_1 109.4 . . ?
C1S_1 C2S_1 H2SA_1 109.5 . . ?
C1S_1 C2S_1 H2SB_1 109.5 . . ?
C1S_1 C2S_1 H2SC_1 109.5 . . ?
H2SA_1 C2S_1 H2SB_1 109.5 . . ?
H2SA_1 C2S_1 H2SC_1 109.5 . . ?
H2SB_1 C2S_1 H2SC_1 109.5 . . ?
O1S_1 C3S_1 H3SA_1 109.6 . . ?
O1S_1 C3S_1 H3SB_1 109.6 . . ?
O1S_1 C3S_1 C4S_1 110.1(2) . . ?
H3SA_1 C3S_1 H3SB_1 108.1 . . ?
C4S_1 C3S_1 H3SA_1 109.6 . . ?
C4S_1 C3S_1 H3SB_1 109.6 . . ?
C3S_1 C4S_1 H4SA_1 109.5 . . ?
C3S_1 C4S_1 H4SB_1 109.5 . . ?
C3S_1 C4S_1 H4SC_1 109.5 . . ?
H4SA_1 C4S_1 H4SB_1 109.5 . . ?
H4SA_1 C4S_1 H4SC_1 109.5 . . ?
H4SB_1 C4S_1 H4SC_1 109.5 . . ?
C1S_2 O1S_2 C3S_2 114.37(19) . . ?
O1S_2 C1S_2 H1SA_2 109.8 . . ?
O1S_2 C1S_2 H1SB_2 109.8 . . ?
O1S_2 C1S_2 C2S_2 109.5(2) . . ?
H1SA_2 C1S_2 H1SB_2 108.2 . . ?
C2S_2 C1S_2 H1SA_2 109.8 . . ?
C2S_2 C1S_2 H1SB_2 109.8 . . ?
C1S_2 C2S_2 H2SA_2 109.5 . . ?
C1S_2 C2S_2 H2SB_2 109.5 . . ?
C1S_2 C2S_2 H2SC_2 109.5 . . ?
H2SA_2 C2S_2 H2SB_2 109.5 . . ?
H2SA_2 C2S_2 H2SC_2 109.5 . . ?
H2SB_2 C2S_2 H2SC_2 109.5 . . ?
O1S_2 C3S_2 H3SA_2 110.0 . . ?
O1S_2 C3S_2 H3SB_2 110.0 . . ?
O1S_2 C3S_2 C4S_2 108.7(2) . . ?
H3SA_2 C3S_2 H3SB_2 108.3 . . ?
C4S_2 C3S_2 H3SA_2 110.0 . . ?
C4S_2 C3S_2 H3SB_2 110.0 . . ?
C3S_2 C4S_2 H4SA_2 109.5 . . ?
C3S_2 C4S_2 H4SB_2 109.5 . . ?
C3S_2 C4S_2 H4SC_2 109.5 . . ?
H4SA_2 C4S_2 H4SB_2 109.5 . . ?
H4SA_2 C4S_2 H4SC_2 109.5 . . ?
H4SB_2 C4S_2 H4SC_2 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-180
_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_el-1-068
_database_code_depnum_ccdc_archive 'CCDC 1862101'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2018-08-14 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-08
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.05.31 svn.r3508 for OlexSys, GUI svn.r5510)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H37 Co N6 O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C53 H41 Cl4 Co N6 O3'
_chemical_formula_weight         1010.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C212  H164  Cl16  Co4  N24  O12  '
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                   11.6863(7)
_cell_length_b                   20.5971(8)
_cell_length_c                   19.6222(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.514(6)
_cell_angle_gamma                90
_cell_volume                     4528.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      70.8840
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.574
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -1 0.0548
1 2 -5 0.1779
1 5 5 0.1620
-1 -5 0 0.0550
1 5 0 0.0550
-1 0 5 0.2306
-1 -5 2 0.1010
-5 2 1 0.0305
4 3 -12 0.1794
0 -1 0 0.0623
7 2 0 0.0350
7 0 -1 0.0453
-7 0 1 0.0453
-1 0 0 0.0407
1 0 0 0.0407
3 -5 0 0.0596
1 -1 0 0.0426
-1 1 0 0.0426
0 1 0 0.0525
1 3 5 0.1732
-1 -5 1 0.0821
1 5 5 0.1500
-1 -1 0 0.0391
1 1 0 0.0391
-4 5 -2 0.0620
-1 5 0 0.0471
5 2 -4 0.0935
-1 -9 2 0.0800
-1 3 5 0.1876

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9250 5.0453 -1.0972 -0.5935 -0.2627 0.2199
1.0572 1.9797 -5.0067 -0.1478 0.2829 0.2741
0.9715 5.0057 5.0214 0.3411 -0.4109 0.2712
-1.0240 -4.9941 -0.0023 -0.0844 0.1097 -0.3745
1.0240 4.9941 0.0023 0.0844 -0.1097 0.3745
-1.0443 0.0222 4.9999 0.1314 -0.3439 -0.1384
-1.0450 -4.9895 2.0053 0.0183 -0.0108 -0.4158
-4.9572 2.0578 0.9014 -0.5916 -0.3345 -0.0602
4.1067 2.9336 -11.9569 -0.1390 0.8005 0.5912
-0.0066 -1.0002 0.0037 0.0082 0.0304 -0.0679
6.9623 1.9027 0.1661 0.8638 0.2364 0.3790
6.9588 -0.0987 -0.8302 0.8287 0.3574 0.2640
-6.9588 0.0987 0.8302 -0.8287 -0.3574 -0.2640
-0.9927 0.0140 -0.0248 -0.1257 -0.0425 -0.0348
0.9927 -0.0140 0.0248 0.1257 0.0425 0.0348
2.9454 -5.0430 0.0930 0.4181 0.2795 -0.2350
0.9862 -1.0142 0.0285 0.1339 0.0729 -0.0331
-0.9862 1.0142 -0.0285 -0.1339 -0.0729 0.0331
0.0066 1.0002 -0.0037 -0.0082 -0.0304 0.0679
0.9640 2.9914 5.0323 0.3584 -0.3496 0.1347
-1.0352 -4.9862 0.9975 -0.0334 0.0495 -0.3947
0.9772 4.9918 5.0249 0.3421 -0.4104 0.2704
-0.9993 -0.9863 -0.0211 -0.1176 -0.0120 -0.1026
0.9993 0.9863 0.0211 0.1176 0.0120 0.1026
-3.9188 5.0551 -2.1253 -0.6467 -0.2016 0.2417
-0.9600 5.0150 -0.0434 -0.1666 -0.1945 0.3045
5.0155 1.9269 -3.8984 0.4065 0.3921 0.3924
-1.0711 -8.9861 2.0162 0.0508 0.1110 -0.6869
-1.0214 3.0193 4.9828 0.1070 -0.4345 0.0652

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20126
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        65.089
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_min         3.181
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50   10.00    --   11.35  95.00 -89.00   50
  2  ω      0.00  81.00   0.50   10.00    --   11.35  77.00 -60.00  162
  3  ω     59.00 119.00   0.50   15.00    --  107.75 -45.00 -90.00  120
  4  ω     41.00  67.00   0.50   15.00    --  107.75 -95.00  60.00   52
  5  ω     43.00 100.00   0.50   15.00    --  107.75 -95.00 160.00  114
  6  ω    101.00 155.00   0.50   15.00    --  107.75  15.00 120.00  108
  7  ω    123.00 160.00   0.50   15.00    --  107.75 107.00   0.00   74
  8  ω    147.00 177.00   0.50   15.00    --  107.75 125.00   0.00   60
  9  ω     93.00 120.00   0.50   15.00    --  107.75 125.00   0.00   54
 10  ω    -98.00 -73.00   0.50   15.00    --  -86.25 -34.00  -6.00   50
 11  ω   -150.00-113.00   0.50   15.00    --  -86.25 -34.00  -6.00   74
 12  ω   -154.00 -75.00   0.50   15.00    --  -86.25 -30.00  90.00  158
 13  ω    -81.00 -47.00   0.50   10.00    --  -11.35-178.00-150.00   68
 14  ω    106.00 148.00   0.50   15.00    --  107.75   0.00-180.00   84
 15  ω     -1.00  36.00   0.50   10.00    --   11.35  38.00-120.00   74
 16  ω      9.00  35.00   0.50   10.00    --   11.35 -99.00 -60.00   52
 17  ω     94.00 120.00   0.50   15.00    --  107.75-125.00-180.00   52
 18  ω     95.00 121.00   0.50   15.00    --  107.75 -45.00 -30.00   52
 19  ω     37.00  69.00   0.50   15.00    --  107.75 -45.00 -30.00   64
 20  ω     76.00 102.00   0.50   15.00    --  107.75 -95.00 -60.00   52
 21  ω     36.00  66.00   0.50   15.00    --  107.75 -95.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1252205000
_diffrn_orient_matrix_UB_12      -0.0088057000
_diffrn_orient_matrix_UB_13      0.0524721000
_diffrn_orient_matrix_UB_21      0.0438194000
_diffrn_orient_matrix_UB_22      -0.0309193000
_diffrn_orient_matrix_UB_23      -0.0594814000
_diffrn_orient_matrix_UB_31      0.0364716000
_diffrn_orient_matrix_UB_32      0.0675249000
_diffrn_orient_matrix_UB_33      -0.0203532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5504
_reflns_number_total             7447
_reflns_odcompleteness_completeness 95.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.019
_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)+(0.1289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl3S, Cl4S, Cl5S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(Cl3S)=Sof(H2SA)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl5S)=Sof(H2SC)=Sof(H2SD)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C2S(H2SC,H2SD)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C47(H47), C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C)
;
_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 0.69909(6) 0.28981(3) 0.73947(3) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.7623(3) 0.18797(14) 0.62671(14) 0.0348(7) Uani 1 1 d . . . . .
N1 N 0.7731(3) 0.28635(15) 0.84178(17) 0.0297(8) Uani 1 1 d . . . . .
N2 N 0.8319(3) 0.22989(16) 0.73815(17) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.7301(4) 0.31189(19) 0.8919(2) 0.0295(9) Uani 1 1 d . . . . .
H1 H 0.661614 0.337332 0.878240 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7848(4) 0.3016(2) 0.9644(2) 0.0326(10) Uani 1 1 d . . . . .
H2 H 0.751977 0.319369 0.998211 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8862(4) 0.2655(2) 0.9850(2) 0.0340(10) Uani 1 1 d . . . . .
H3 H 0.922992 0.258552 1.033109 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9356(4) 0.23865(19) 0.9336(2) 0.0319(10) Uani 1 1 d . . . . .
C5 C 1.0415(4) 0.2024(2) 0.9507(2) 0.0374(11) Uani 1 1 d . . . . .
H5 H 1.084708 0.195986 0.997873 0.045 Uiso 1 1 calc R . . . .
C6 C 1.0804(4) 0.1767(2) 0.8970(2) 0.0376(10) Uani 1 1 d . . . . .
H6 H 1.151331 0.153237 0.908306 0.045 Uiso 1 1 calc R . . . .
C7 C 1.0160(4) 0.1847(2) 0.8250(2) 0.0350(10) Uani 1 1 d . . . . .
H7 H 1.043457 0.164838 0.790041 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9128(4) 0.22141(19) 0.8053(2) 0.0300(9) Uani 1 1 d . . . . .
C9 C 0.8732(4) 0.24964(19) 0.8610(2) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.8477(4) 0.20308(19) 0.6774(2) 0.0302(9) Uani 1 1 d . . . . .
C11 C 0.9708(4) 0.1966(2) 0.6687(2) 0.0330(10) Uani 1 1 d . . . . .
C12 C 1.0081(4) 0.1374(2) 0.6458(2) 0.0397(11) Uani 1 1 d . . . . .
C13 C 1.1157(4) 0.1372(3) 0.6296(2) 0.0444(12) Uani 1 1 d . . . . .
H13 H 1.142681 0.098460 0.615321 0.053 Uiso 1 1 calc R . . . .
C14 C 1.1851(5) 0.1927(3) 0.6338(2) 0.0472(12) Uani 1 1 d . . . . .
H14 H 1.255855 0.191132 0.621097 0.057 Uiso 1 1 calc R . . . .
C15 C 1.1478(4) 0.2504(2) 0.6571(2) 0.0424(11) Uani 1 1 d . . . . .
H15 H 1.193211 0.287908 0.660039 0.051 Uiso 1 1 calc R . . . .
C16 C 1.0433(4) 0.2514(2) 0.6757(2) 0.0359(10) Uani 1 1 d . . . . .
H16 H 1.020191 0.289614 0.693373 0.043 Uiso 1 1 calc R . . . .
C17 C 0.9349(5) 0.0769(2) 0.6408(2) 0.0484(13) Uani 1 1 d . . . . .
H17A H 0.905963 0.073567 0.681813 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.983288 0.039699 0.638604 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.868437 0.078541 0.598672 0.073 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.13683(13) 0.43127(8) 0.58294(8) 0.0682(4) Uani 1 1 d . . . . .
Cl2S Cl 0.12950(14) 0.54730(7) 0.66607(8) 0.0651(4) Uani 1 1 d . . . . .
C1S C 0.1779(5) 0.4648(3) 0.6698(3) 0.0547(14) Uani 1 1 d . . . . .
H1SA H 0.263908 0.462761 0.689786 0.066 Uiso 1 1 calc R . . . .
H1SB H 0.141585 0.439972 0.700143 0.066 Uiso 1 1 calc R . . . .
Cl3S Cl 0.5991(2) 0.01988(10) 0.60605(11) 0.0707(8) Uani 0.696(4) 1 d . U P A 1
Cl4S Cl 0.39867(15) 0.10423(7) 0.54094(10) 0.0807(5) Uani 1 1 d . U . . .
Cl5S Cl 0.5457(6) 0.0798(3) 0.4650(3) 0.084(2) Uani 0.304(4) 1 d . U P A 2
C2S C 0.5490(5) 0.0863(3) 0.5490(3) 0.0603(15) Uani 1 1 d . U . . .
H2SA H 0.597759 0.124028 0.567395 0.072 Uiso 0.696(4) 1 calc R . P A 1
H2SB H 0.557951 0.076498 0.502418 0.072 Uiso 0.696(4) 1 calc R . P A 1
H2SC H 0.601441 0.121151 0.572406 0.072 Uiso 0.304(4) 1 calc R . P A 2
H2SD H 0.573680 0.046070 0.574589 0.072 Uiso 0.304(4) 1 calc R . P A 2
O2 O 1.0021(3) 0.39444(14) 0.75124(16) 0.0389(7) Uani 1 1 d . . . . .
O3 O 0.4553(3) 0.43590(14) 0.75853(17) 0.0437(8) Uani 1 1 d . . . . .
N3 N 0.6242(3) 0.29309(16) 0.63854(18) 0.0318(8) Uani 1 1 d . . . . .
N4 N 0.8089(3) 0.35553(16) 0.71761(17) 0.0302(8) Uani 1 1 d . . . . .
N5 N 0.6008(3) 0.21774(16) 0.75210(17) 0.0312(8) Uani 1 1 d . . . . .
N6 N 0.5627(3) 0.34235(16) 0.75290(16) 0.0287(8) Uani 1 1 d . . . . .
C18 C 0.5240(4) 0.2652(2) 0.6026(2) 0.0354(10) Uani 1 1 d . . . . .
H18 H 0.480691 0.241978 0.627556 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4794(4) 0.2689(2) 0.5284(2) 0.0409(11) Uani 1 1 d . . . . .
H19 H 0.407591 0.249078 0.504866 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5432(5) 0.3022(2) 0.4911(2) 0.0429(12) Uani 1 1 d . . . . .
H20 H 0.515870 0.304123 0.441742 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6508(4) 0.3335(2) 0.5276(2) 0.0363(10) Uani 1 1 d . . . . .
C22 C 0.7202(5) 0.3699(2) 0.4933(2) 0.0430(12) Uani 1 1 d . . . . .
H22 H 0.696264 0.374751 0.444173 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8237(5) 0.3981(2) 0.5337(2) 0.0433(12) Uani 1 1 d . . . . .
H23 H 0.870265 0.421703 0.511144 0.052 Uiso 1 1 calc R . . . .
C24 C 0.8614(4) 0.3924(2) 0.6083(2) 0.0381(11) Uani 1 1 d . . . . .
H24 H 0.932212 0.412032 0.633902 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7942(4) 0.3578(2) 0.6443(2) 0.0328(10) Uani 1 1 d . . . . .
C26 C 0.6890(4) 0.32772(19) 0.6022(2) 0.0311(9) Uani 1 1 d . . . . .
C27 C 0.9056(4) 0.38558(19) 0.7633(2) 0.0312(9) Uani 1 1 d . . . . .
C28 C 0.8818(4) 0.41488(19) 0.8279(2) 0.0320(10) Uani 1 1 d . . . . .
C29 C 0.9604(4) 0.4082(2) 0.8968(2) 0.0354(10) Uani 1 1 d . . . . .
C30 C 0.9244(4) 0.4355(2) 0.9524(2) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.972897 0.430483 0.998743 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8191(4) 0.4697(2) 0.9408(2) 0.0385(11) Uani 1 1 d . . . . .
H31 H 0.796538 0.485679 0.979361 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7462(4) 0.4805(2) 0.8723(2) 0.0375(10) Uani 1 1 d . . . . .
H32 H 0.676847 0.504977 0.864644 0.045 Uiso 1 1 calc R . . . .
C33 C 0.7793(4) 0.45390(19) 0.8154(2) 0.0305(9) Uani 1 1 d . . . . .
C34 C 1.0769(4) 0.3744(2) 0.9109(2) 0.0424(11) Uani 1 1 d . . . . .
H34A H 1.067604 0.335898 0.882293 0.064 Uiso 1 1 calc GR . . . .
H34B H 1.104467 0.362757 0.960261 0.064 Uiso 1 1 calc GR . . . .
H34C H 1.133890 0.402696 0.899340 0.064 Uiso 1 1 calc GR . . . .
C35 C 0.6208(4) 0.1551(2) 0.7434(2) 0.0356(10) Uani 1 1 d . . . . .
H35 H 0.685356 0.143350 0.727199 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5481(4) 0.1065(2) 0.7577(2) 0.0379(11) Uani 1 1 d . . . . .
H36 H 0.563748 0.063192 0.750455 0.045 Uiso 1 1 calc R . . . .
C37 C 0.4540(4) 0.1225(2) 0.7825(2) 0.0388(11) Uani 1 1 d . . . . .
H37 H 0.405960 0.090254 0.792933 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4302(4) 0.1887(2) 0.7920(2) 0.0356(10) Uani 1 1 d . . . . .
C39 C 0.3358(4) 0.2100(2) 0.8182(2) 0.0390(11) Uani 1 1 d . . . . .
H39 H 0.284780 0.179993 0.829710 0.047 Uiso 1 1 calc R . . . .
C40 C 0.3203(4) 0.2746(2) 0.8264(2) 0.0417(11) Uani 1 1 d . . . . .
H40 H 0.260502 0.288215 0.845853 0.050 Uiso 1 1 calc R . . . .
C41 C 0.3926(4) 0.3222(2) 0.8061(2) 0.0370(10) Uani 1 1 d . . . . .
H41 H 0.377857 0.365976 0.811348 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4848(4) 0.3039(2) 0.7786(2) 0.0305(9) Uani 1 1 d . . . . .
C43 C 0.5051(4) 0.2352(2) 0.7743(2) 0.0314(9) Uani 1 1 d . . . . .
C44 C 0.5369(4) 0.4078(2) 0.7421(2) 0.0328(10) Uani 1 1 d . . . . .
C45 C 0.6058(4) 0.44705(19) 0.7037(2) 0.0318(10) Uani 1 1 d . . . . .
C46 C 0.5543(4) 0.4624(2) 0.6320(2) 0.0373(10) Uani 1 1 d . . . . .
C47 C 0.6187(5) 0.5029(2) 0.5983(2) 0.0447(12) Uani 1 1 d . . . . .
H47 H 0.585388 0.513555 0.550670 0.054 Uiso 1 1 calc R . . . .
C48 C 0.7285(4) 0.5269(2) 0.6334(2) 0.0390(11) Uani 1 1 d . . . . .
H48 H 0.769637 0.552974 0.609629 0.047 Uiso 1 1 calc R . . . .
C49 C 0.7784(4) 0.5121(2) 0.7045(2) 0.0349(10) Uani 1 1 d . . . . .
H49 H 0.852828 0.528882 0.728652 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7177(4) 0.47231(19) 0.7401(2) 0.0305(10) Uani 1 1 d . . . . .
C51 C 0.4349(4) 0.4364(2) 0.5918(2) 0.0482(12) Uani 1 1 d . . . . .
H51A H 0.440596 0.416117 0.548790 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.378291 0.471313 0.580199 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.409173 0.404995 0.620442 0.072 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 N1 1.948(3) . ?
Co1 N2 1.988(3) . ?
Co1 N3 1.925(3) . ?
Co1 N4 1.994(3) . ?
Co1 N5 1.936(4) . ?
Co1 N6 2.005(3) . ?
O1 C10 1.232(5) . ?
N1 C1 1.333(5) . ?
N1 C9 1.354(5) . ?
N2 C8 1.397(5) . ?
N2 C10 1.373(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(6) . ?
C4 C5 1.402(6) . ?
C4 C9 1.423(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(6) . ?
C8 C9 1.426(6) . ?
C10 C11 1.502(6) . ?
C11 C12 1.410(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.382(7) . ?
C12 C17 1.499(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl1S C1S 1.774(5) . ?
Cl2S C1S 1.786(6) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl3S C2S 1.760(6) . ?
Cl4S C2S 1.758(6) . ?
Cl5S C2S 1.642(7) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S H2SC 0.9700 . ?
C2S H2SD 0.9700 . ?
O2 C27 1.230(5) . ?
O3 C44 1.234(5) . ?
N3 C18 1.315(5) . ?
N3 C26 1.377(5) . ?
N4 C25 1.401(5) . ?
N4 C27 1.375(5) . ?
N5 C35 1.332(5) . ?
N5 C43 1.359(6) . ?
N6 C42 1.404(5) . ?
N6 C44 1.384(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.414(6) . ?
C21 C22 1.408(7) . ?
C21 C26 1.409(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C26 1.414(6) . ?
C27 C28 1.499(6) . ?
C28 C29 1.409(6) . ?
C28 C33 1.404(6) . ?
C29 C30 1.395(6) . ?
C29 C34 1.483(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(6) . ?
C33 C50 1.496(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.416(6) . ?
C38 C39 1.412(7) . ?
C38 C43 1.406(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.421(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(6) . ?
C42 C43 1.440(6) . ?
C44 C45 1.489(6) . ?
C45 C46 1.400(6) . ?
C45 C50 1.400(6) . ?
C46 C47 1.407(6) . ?
C46 C51 1.494(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.365(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.396(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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
N1 Co1 N2 82.61(14) . . ?
N1 Co1 N4 97.02(14) . . ?
N1 Co1 N6 91.19(14) . . ?
N2 Co1 N4 82.33(14) . . ?
N2 Co1 N6 171.53(13) . . ?
N3 Co1 N1 179.34(15) . . ?
N3 Co1 N2 97.85(14) . . ?
N3 Co1 N4 83.51(14) . . ?
N3 Co1 N5 92.63(14) . . ?
N3 Co1 N6 88.31(14) . . ?
N4 Co1 N6 104.24(14) . . ?
N5 Co1 N1 86.88(14) . . ?
N5 Co1 N2 91.10(15) . . ?
N5 Co1 N4 171.84(14) . . ?
N5 Co1 N6 82.78(14) . . ?
C1 N1 Co1 126.6(3) . . ?
C1 N1 C9 119.5(4) . . ?
C9 N1 Co1 113.7(3) . . ?
C8 N2 Co1 112.8(3) . . ?
C10 N2 Co1 124.0(3) . . ?
C10 N2 C8 123.1(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 117.2(4) . . ?
C5 C4 C3 123.5(4) . . ?
C5 C4 C9 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
N2 C8 C9 113.0(4) . . ?
C7 C8 N2 129.4(4) . . ?
C7 C8 C9 117.1(4) . . ?
N1 C9 C4 121.6(4) . . ?
N1 C9 C8 117.2(4) . . ?
C4 C9 C8 121.2(4) . . ?
O1 C10 N2 121.7(4) . . ?
O1 C10 C11 117.9(4) . . ?
N2 C10 C11 120.3(4) . . ?
C12 C11 C10 120.4(4) . . ?
C16 C11 C10 119.4(4) . . ?
C16 C11 C12 119.8(4) . . ?
C11 C12 C17 121.2(4) . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 C17 121.4(4) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl1S C1S Cl2S 109.6(3) . . ?
Cl1S C1S H1SA 109.8 . . ?
Cl1S C1S H1SB 109.8 . . ?
Cl2S C1S H1SA 109.8 . . ?
Cl2S C1S H1SB 109.8 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl3S C2S H2SA 109.4 . . ?
Cl3S C2S H2SB 109.4 . . ?
Cl4S C2S Cl3S 111.3(3) . . ?
Cl4S C2S H2SA 109.4 . . ?
Cl4S C2S H2SB 109.4 . . ?
Cl4S C2S H2SC 111.6 . . ?
Cl4S C2S H2SD 111.6 . . ?
Cl5S C2S Cl4S 100.9(4) . . ?
Cl5S C2S H2SC 111.6 . . ?
Cl5S C2S H2SD 111.6 . . ?
H2SA C2S H2SB 108.0 . . ?
H2SC C2S H2SD 109.4 . . ?
C18 N3 Co1 127.7(3) . . ?
C18 N3 C26 119.1(4) . . ?
C26 N3 Co1 113.2(3) . . ?
C25 N4 Co1 110.2(3) . . ?
C27 N4 Co1 128.7(3) . . ?
C27 N4 C25 119.5(4) . . ?
C35 N5 Co1 126.5(3) . . ?
C35 N5 C43 119.2(4) . . ?
C43 N5 Co1 114.2(3) . . ?
C42 N6 Co1 111.3(3) . . ?
C44 N6 Co1 130.7(3) . . ?
C44 N6 C42 117.9(4) . . ?
N3 C18 H18 118.5 . . ?
N3 C18 C19 122.9(4) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 123.4(4) . . ?
C22 C21 C26 119.1(4) . . ?
C26 C21 C20 117.5(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
N4 C25 C26 114.6(4) . . ?
C24 C25 N4 128.1(4) . . ?
C24 C25 C26 116.8(4) . . ?
N3 C26 C21 121.5(4) . . ?
N3 C26 C25 116.1(4) . . ?
C21 C26 C25 122.3(4) . . ?
O2 C27 N4 124.8(4) . . ?
O2 C27 C28 120.3(4) . . ?
N4 C27 C28 114.6(4) . . ?
C29 C28 C27 123.0(4) . . ?
C33 C28 C27 115.9(4) . . ?
C33 C28 C29 121.0(4) . . ?
C28 C29 C34 122.6(4) . . ?
C30 C29 C28 116.9(4) . . ?
C30 C29 C34 120.5(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C50 117.7(4) . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 C50 121.7(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35 119.0 . . ?
N5 C35 C36 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 123.4(4) . . ?
C43 C38 C37 117.6(4) . . ?
C43 C38 C39 119.0(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(5) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
N6 C42 C43 113.5(4) . . ?
C41 C42 N6 129.9(4) . . ?
C41 C42 C43 116.6(4) . . ?
N5 C43 C38 121.7(4) . . ?
N5 C43 C42 116.3(4) . . ?
C38 C43 C42 122.0(4) . . ?
O3 C44 N6 124.7(4) . . ?
O3 C44 C45 116.5(4) . . ?
N6 C44 C45 118.7(4) . . ?
C46 C45 C44 119.5(4) . . ?
C50 C45 C44 120.3(4) . . ?
C50 C45 C46 120.1(4) . . ?
C45 C46 C47 118.2(4) . . ?
C45 C46 C51 121.3(4) . . ?
C47 C46 C51 120.5(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C33 121.9(4) . . ?
C49 C50 C33 118.2(4) . . ?
C49 C50 C45 119.8(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.93 2.49 3.276(5) 141.8 4_566 yes
C16 H16 O2 0.93 2.48 3.393(5) 168.5 . yes
C1S H1SA O3 0.97 2.33 3.269(6) 163.6 . yes
C1S H1SB O2 0.97 2.34 3.278(6) 162.7 1_455 yes
C2S H2SC O1 0.97 2.33 3.281(6) 166.6 . yes
C35 H35 O1 0.93 2.56 3.255(5) 131.8 . yes

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-068
_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 3.093
_oxdiff_exptl_absorpt_empirical_full_min 0.555
####################################################################### 
# 
# 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_el-01-82
_database_code_depnum_ccdc_archive 'CCDC 1848433'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.05.31 svn.r3508 for OlexSys, GUI svn.r5510)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 Co N4 O4, 1(C6 H6)'
_chemical_formula_sum            'C45 H39 Co N4 O4'
_chemical_formula_weight         758.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H78 Co2 N8 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9148(2)
_cell_length_b                   12.2160(2)
_cell_length_c                   14.5150(3)
_cell_angle_alpha                77.378(2)
_cell_angle_beta                 74.686(2)
_cell_angle_gamma                89.375(2)
_cell_volume                     1819.28(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.1140
_cell_measurement_theta_min      1.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1163
0 -1 0 0.1562
-5 0 -2 0.1014
5 0 2 0.1014
0 0 -1 0.0741
0 0 1 0.1078
0 2 5 0.0910
0 -1 -1 0.1521
4 -5 2 0.1052
-5 -1 0 0.0874
3 5 2 0.1271
4 -5 -1 0.0944

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of diethyl ether and benzene  by solvent layering'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.182
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0023 1.0004 -0.0079 0.0034 0.0038 0.0595
0.0023 -1.0004 0.0079 -0.0034 -0.0038 -0.0595
-4.9816 -0.0068 -2.0696 0.3009 0.1195 -0.0171
4.9816 0.0068 2.0696 -0.3009 -0.1195 0.0171
0.0090 -0.0058 -0.9987 0.0212 -0.0456 0.0133
-0.0090 0.0058 0.9987 -0.0212 0.0456 -0.0133
-0.0496 2.0296 4.9778 -0.0992 0.2354 0.0525
0.0113 -1.0062 -0.9908 0.0178 -0.0493 -0.0462
3.9933 -4.9944 2.0948 -0.2664 -0.0961 -0.2890
-4.9973 -0.9958 -0.0642 0.2550 0.2069 -0.1031
2.9701 5.0109 2.0011 -0.1803 -0.0165 0.2970
4.0203 -5.0117 -0.9014 -0.2028 -0.2329 -0.2491

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  44.00   0.50   20.00    --  -29.66  38.00 -30.00  130
  2  ω      1.00 104.00   0.50   20.00    --   29.51  77.00 -90.00  206
  3  ω     62.00  88.00   0.50   20.00    --   29.51 178.00   0.00   52
  4  ω     39.00 108.00   0.50   20.00    --   29.51 178.00  90.00  138
  5  ω      1.00 104.00   0.50   20.00    --   29.51  77.00 -60.00  206
  6  ω     -6.00  72.00   0.50   20.00    --   29.51-105.00  65.00  156
  7  ω    -48.00  44.00   0.50   20.00    --   29.51 -38.00  30.00  184
  8  ω    -48.00  52.00   0.50   20.00    --   29.51 -38.00 120.00  200
  9  ω    -46.00  -2.00   0.50   20.00    --  -29.66 -77.00-120.00   88
 10  ω    -26.00  69.00   0.50   20.00    --   29.51 -99.00-180.00  190
 11  ω    -72.00 -15.00   0.50   20.00    --  -29.66 105.00 165.00  114
 12  ω   -108.00 -82.00   0.50   20.00    --  -29.66 178.00 -30.00   52
 13  ω   -104.00 -82.50   0.50   20.00    --  -29.66 178.00-150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0513771000
_diffrn_orient_matrix_UB_12      0.0031519000
_diffrn_orient_matrix_UB_13      -0.0217323000
_diffrn_orient_matrix_UB_21      -0.0427857000
_diffrn_orient_matrix_UB_22      0.0040124000
_diffrn_orient_matrix_UB_23      0.0452294000
_diffrn_orient_matrix_UB_31      0.0089877000
_diffrn_orient_matrix_UB_32      0.0593561000
_diffrn_orient_matrix_UB_33      -0.0135685000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15583
_reflns_number_total             17570
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         2.096
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         17570
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C40B) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C43B) = Uanis(C43A)
3. Rigid body (RIGU) restrains
 C45A, C40A, C41A, C42A, C44A, C43A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C45B, C40B, C41B, C42B, C44B, C43B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Same fragment restrains
{C40B, C41B, C42B, C43B, C44B, C45B} sigma for 1-2: 0.002, 1-3: 0.002
as
{C40A, C41A, C42A, C43A, C44A, C45A}
5. Others
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(H43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45B)=1-FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=
 Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C20(H20), C40B(H40B), C41B(H41B), C42B(H42B), C43B(H43B),
 C44B(H44B), C45B(H45B), C1(H1), C2(H2), C3(H3), C19(H19), C5(H5), C21(H21),
 C6(H6), C7(H7), C27(H27), C29(H29), C31(H31), C33(H33), C13(H13), C14(H14),
 C15(H15), C32(H32)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C)
;
_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 0.51183(2) 0.20062(2) 0.22989(2) 0.01035(3) Uani 1 1 d . . . . .
O2 O 0.48018(7) 0.19430(7) 0.52059(5) 0.01791(12) Uani 1 1 d . . . . .
O4 O 0.54801(7) 0.14893(6) 0.10653(5) 0.01402(11) Uani 1 1 d . . . . .
O1 O 0.29475(9) 0.44929(6) 0.13375(6) 0.02201(15) Uani 1 1 d . . . . .
O3 O 0.65083(7) 0.09522(6) 0.21596(5) 0.01439(11) Uani 1 1 d . . . . .
N1 N 0.38852(7) 0.07681(6) 0.28118(5) 0.01187(11) Uani 1 1 d . . . . .
N3 N 0.52989(7) 0.22978(6) 0.35190(5) 0.01160(11) Uani 1 1 d . . . . .
N2 N 0.37043(7) 0.28359(6) 0.20268(6) 0.01270(12) Uani 1 1 d . . . . .
N4 N 0.64126(7) 0.31820(6) 0.17118(5) 0.01257(11) Uani 1 1 d . . . . .
C28 C 0.81599(10) 0.38030(9) 0.37443(7) 0.01813(16) Uani 1 1 d . . . . .
H28 H 0.853021 0.394184 0.421830 0.022 Uiso 1 1 calc R . . . .
C26 C 0.64628(8) 0.28737(7) 0.33625(6) 0.01202(12) Uani 1 1 d . . . . .
C22 C 0.22719(9) 0.11362(8) 0.50065(6) 0.01479(14) Uani 1 1 d . . . . .
C40A C 0.1018(5) 0.6876(5) 0.1771(3) 0.0322(8) Uani 0.242(3) 1 d D U P A 1
H40A H 0.159177 0.691023 0.116281 0.039 Uiso 0.242(3) 1 calc R . P A 1
C41A C -0.0143(6) 0.7329(5) 0.1815(3) 0.0353(8) Uani 0.242(3) 1 d D U P A 1
H41A H -0.035081 0.767699 0.124347 0.042 Uiso 0.242(3) 1 calc R . P A 1
C42A C -0.1024(4) 0.7262(6) 0.2740(4) 0.0322(7) Uani 0.242(3) 1 d D U P A 1
H42A H -0.181507 0.756825 0.278275 0.039 Uiso 0.242(3) 1 calc R . P A 1
C43A C -0.0690(5) 0.6734(6) 0.3581(3) 0.0279(2) Uani 0.242(3) 1 d D U P A 1
H43A H -0.125923 0.667494 0.419485 0.033 Uiso 0.242(3) 1 calc R . P A 1
C44A C 0.0504(5) 0.6293(6) 0.3497(3) 0.0323(8) Uani 0.242(3) 1 d D U P A 1
H44A H 0.073379 0.593770 0.405830 0.039 Uiso 0.242(3) 1 calc R . P A 1
C45A C 0.1346(4) 0.6378(5) 0.2594(4) 0.0303(7) Uani 0.242(3) 1 d D U P A 1
H45A H 0.214829 0.609198 0.254769 0.036 Uiso 0.242(3) 1 calc R . P A 1
C20 C 0.05773(9) 0.21279(9) 0.44394(8) 0.01921(16) Uani 1 1 d . . . . .
H20 H -0.026078 0.212904 0.440319 0.023 Uiso 1 1 calc R . . . .
C36 C 0.70431(9) 0.00736(8) 0.07642(7) 0.01683(15) Uani 1 1 d . . . . .
C24 C 0.27052(10) 0.01166(8) 0.56093(7) 0.02010(17) Uani 1 1 d . . . . .
H24A H 0.352301 -0.007247 0.525291 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.210284 -0.050295 0.574375 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.276570 0.027551 0.621540 0.030 Uiso 1 1 calc GR . . . .
C40B C 0.13303(18) 0.66628(15) 0.20195(14) 0.0284(3) Uani 0.758(3) 1 d D U P A
2
H40B H 0.206936 0.657894 0.154939 0.034 Uiso 0.758(3) 1 calc R . P A 2
C41B C 0.0345(2) 0.72029(17) 0.17284(14) 0.0334(3) Uani 0.758(3) 1 d D U P A 2
H41B H 0.040945 0.747658 0.106615 0.040 Uiso 0.758(3) 1 calc R . P A 2
C42B C -0.0774(2) 0.73406(17) 0.24450(17) 0.0324(3) Uani 0.758(3) 1 d D U P A 2
H42B H -0.144833 0.771236 0.225934 0.039 Uiso 0.758(3) 1 calc R . P A 2
C43B C -0.08529(17) 0.69146(16) 0.34283(14) 0.0279(2) Uani 0.758(3) 1 d D U P A
2
H43B H -0.158004 0.699992 0.390893 0.033 Uiso 0.758(3) 1 calc R . P A 2
C44B C 0.0167(2) 0.63589(14) 0.36869(13) 0.0258(2) Uani 0.758(3) 1 d D U P A 2
H44B H 0.011488 0.606002 0.434357 0.031 Uiso 0.758(3) 1 calc R . P A 2
C45B C 0.12485(16) 0.62484(14) 0.29801(16) 0.0264(3) Uani 0.758(3) 1 d D U P A
2
H45B H 0.193061 0.588630 0.316172 0.032 Uiso 0.758(3) 1 calc R . P A 2
C18 C 0.26652(8) 0.30439(7) 0.39734(6) 0.01322(13) Uani 1 1 d . . . . .
C30 C 0.81323(9) 0.41101(8) 0.20639(7) 0.01548(14) Uani 1 1 d . . . . .
C1 C 0.40512(9) -0.02630(7) 0.32708(6) 0.01500(14) Uani 1 1 d . . . . .
H1 H 0.478141 -0.040552 0.348395 0.018 Uiso 1 1 calc R . . . .
C34 C 0.70248(8) 0.33948(7) 0.23656(6) 0.01242(13) Uani 1 1 d . . . . .
C2 C 0.31451(10) -0.11476(8) 0.34428(7) 0.01863(16) Uani 1 1 d . . . . .
H2 H 0.328897 -0.186964 0.375166 0.022 Uiso 1 1 calc R . . . .
C38 C 0.84330(11) 0.01131(11) 0.07823(10) 0.0276(2) Uani 1 1 d . . . . .
H38A H 0.879986 0.085962 0.048838 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.889077 -0.040362 0.042160 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.848292 -0.009170 0.144814 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.20520(10) -0.09418(8) 0.31541(7) 0.01863(16) Uani 1 1 d . . . . .
H3 H 0.144740 -0.152197 0.327124 0.022 Uiso 1 1 calc R . . . .
C17 C 0.52559(12) 0.60598(9) 0.11169(8) 0.02217(18) Uani 1 1 d . . . . .
H17A H 0.516860 0.551947 0.074446 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.613692 0.628953 0.097398 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.477946 0.670192 0.094561 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.18452(9) 0.01576(8) 0.26766(7) 0.01571(14) Uani 1 1 d . . . . .
C19 C 0.13938(9) 0.30642(8) 0.39521(7) 0.01709(15) Uani 1 1 d . . . . .
H19 H 0.109353 0.370028 0.361387 0.021 Uiso 1 1 calc R . . . .
C5 C 0.07462(10) 0.04653(9) 0.23583(8) 0.02101(17) Uani 1 1 d . . . . .
H5 H 0.008077 -0.006060 0.247855 0.025 Uiso 1 1 calc R . . . .
C21 C 0.10053(9) 0.11917(8) 0.49795(7) 0.01763(15) Uani 1 1 d . . . . .
H21 H 0.043548 0.059024 0.532990 0.021 Uiso 1 1 calc R . . . .
C6 C 0.06758(11) 0.15526(10) 0.18685(9) 0.02350(19) Uani 1 1 d . . . . .
H6 H -0.004668 0.174946 0.165733 0.028 Uiso 1 1 calc R . . . .
C23 C 0.31035(8) 0.20594(7) 0.44652(6) 0.01281(13) Uani 1 1 d . . . . .
C7 C 0.16575(10) 0.23825(9) 0.16737(8) 0.02015(17) Uani 1 1 d . . . . .
H7 H 0.158682 0.310372 0.132254 0.024 Uiso 1 1 calc R . . . .
C25 C 0.44798(8) 0.20651(7) 0.44364(6) 0.01257(13) Uani 1 1 d . . . . .
C8 C 0.27278(9) 0.21194(7) 0.20073(6) 0.01375(13) Uani 1 1 d . . . . .
C27 C 0.70615(9) 0.30784(8) 0.40426(7) 0.01568(14) Uani 1 1 d . . . . .
H27 H 0.673695 0.273552 0.470156 0.019 Uiso 1 1 calc R . . . .
C9 C 0.28111(8) 0.09916(7) 0.25009(6) 0.01260(13) Uani 1 1 d . . . . .
C29 C 0.87025(9) 0.43106(9) 0.27806(7) 0.01846(16) Uani 1 1 d . . . . .
H29 H 0.943268 0.477801 0.260384 0.022 Uiso 1 1 calc R . . . .
C10 C 0.35454(9) 0.39640(7) 0.18881(7) 0.01423(13) Uani 1 1 d . . . . .
C31 C 0.85831(10) 0.46054(9) 0.10535(7) 0.02021(17) Uani 1 1 d . . . . .
H31 H 0.931089 0.508069 0.082478 0.024 Uiso 1 1 calc R . . . .
C11 C 0.40076(9) 0.45360(7) 0.25502(6) 0.01317(13) Uani 1 1 d . . . . .
C33 C 0.68516(9) 0.36622(8) 0.07687(7) 0.01683(15) Uani 1 1 d . . . . .
H33 H 0.642213 0.351664 0.033040 0.020 Uiso 1 1 calc R . . . .
C12 C 0.47570(9) 0.55389(7) 0.21962(7) 0.01576(14) Uani 1 1 d . . . . .
C35 C 0.63298(8) 0.08804(7) 0.13415(6) 0.01312(13) Uani 1 1 d . . . . .
C13 C 0.50465(10) 0.60740(8) 0.28755(8) 0.01882(16) Uani 1 1 d . . . . .
H13 H 0.556887 0.672649 0.265394 0.023 Uiso 1 1 calc R . . . .
C37 C 0.69371(13) 0.03645(12) -0.02871(8) 0.0283(2) Uani 1 1 d . . . . .
H37A H 0.605699 0.034551 -0.028420 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.737348 -0.017178 -0.063490 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.731402 0.110297 -0.060437 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.45682(10) 0.56490(8) 0.38746(7) 0.01894(16) Uani 1 1 d . . . . .
H14 H 0.475950 0.602380 0.431605 0.023 Uiso 1 1 calc R . . . .
C39 C 0.64314(12) -0.11002(9) 0.12868(10) 0.0261(2) Uani 1 1 d . . . . .
H39A H 0.650132 -0.127339 0.194811 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.686011 -0.164562 0.094661 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.555023 -0.111587 0.129253 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.38026(10) 0.46629(8) 0.42188(7) 0.01639(15) Uani 1 1 d . . . . .
H15 H 0.347428 0.438751 0.488962 0.020 Uiso 1 1 calc R . . . .
C16 C 0.35252(8) 0.40859(7) 0.35633(6) 0.01330(13) Uani 1 1 d . . . . .
C32 C 0.79495(10) 0.43863(9) 0.04114(7) 0.02086(18) Uani 1 1 d . . . . .
H32 H 0.824100 0.471229 -0.025398 0.025 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 O4 1.9687(7) . ?
Co1 O3 1.9773(7) . ?
Co1 N1 1.9173(8) . ?
Co1 N3 1.9400(7) . ?
Co1 N2 1.9178(8) . ?
Co1 N4 1.9128(8) . ?
O2 C25 1.2357(11) . ?
O4 C35 1.2748(11) . ?
O1 C10 1.2340(11) . ?
O3 C35 1.2743(11) . ?
N1 C1 1.3248(11) . ?
N1 C9 1.3680(11) . ?
N3 C26 1.3991(11) . ?
N3 C25 1.3655(11) . ?
N2 C8 1.3965(12) . ?
N2 C10 1.3644(11) . ?
N4 C34 1.3643(11) . ?
N4 C33 1.3252(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.4105(13) . ?
C28 C29 1.3723(14) . ?
C26 C34 1.4186(12) . ?
C26 C27 1.3844(12) . ?
C22 C24 1.5067(14) . ?
C22 C21 1.3937(14) . ?
C22 C23 1.4041(12) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.368(3) . ?
C40A C45A 1.354(3) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.416(3) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.388(3) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.390(3) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.371(3) . ?
C45A H45A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.3923(14) . ?
C20 C21 1.3895(15) . ?
C36 C38 1.5257(15) . ?
C36 C35 1.5097(13) . ?
C36 C37 1.5244(16) . ?
C36 C39 1.5347(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.369(3) . ?
C40B C45B 1.355(3) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.415(3) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.388(3) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.390(3) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.372(3) . ?
C45B H45B 0.9300 . ?
C18 C19 1.3960(13) . ?
C18 C23 1.4063(12) . ?
C18 C16 1.5019(12) . ?
C30 C34 1.4116(12) . ?
C30 C29 1.4094(13) . ?
C30 C31 1.4130(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.4083(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.3689(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.4158(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C12 1.5090(14) . ?
C4 C5 1.4145(15) . ?
C4 C9 1.4079(12) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.3746(16) . ?
C21 H21 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.4122(15) . ?
C23 C25 1.4918(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.3875(13) . ?
C8 C9 1.4213(12) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C10 C11 1.4913(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.3682(15) . ?
C11 C12 1.3996(13) . ?
C11 C16 1.4092(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.4078(14) . ?
C12 C13 1.3964(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.3864(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.3919(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.3940(13) . ?
C32 H32 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
O4 Co1 O3 66.51(3) . . ?
N1 Co1 O4 85.49(3) . . ?
N1 Co1 O3 90.36(3) . . ?
N1 Co1 N3 99.48(3) . . ?
N1 Co1 N2 83.86(3) . . ?
N3 Co1 O4 160.94(3) . . ?
N3 Co1 O3 94.93(3) . . ?
N2 Co1 O4 92.74(3) . . ?
N2 Co1 O3 158.89(3) . . ?
N2 Co1 N3 106.03(3) . . ?
N4 Co1 O4 90.42(3) . . ?
N4 Co1 O3 86.52(3) . . ?
N4 Co1 N1 175.61(3) . . ?
N4 Co1 N3 83.88(3) . . ?
N4 Co1 N2 97.98(3) . . ?
C35 O4 Co1 88.80(5) . . ?
C35 O3 Co1 88.44(5) . . ?
C1 N1 Co1 127.50(7) . . ?
C1 N1 C9 119.93(8) . . ?
C9 N1 Co1 111.65(6) . . ?
C26 N3 Co1 110.31(5) . . ?
C25 N3 Co1 130.53(6) . . ?
C25 N3 C26 119.12(7) . . ?
C8 N2 Co1 111.10(6) . . ?
C10 N2 Co1 129.25(6) . . ?
C10 N2 C8 119.63(8) . . ?
C34 N4 Co1 111.97(6) . . ?
C33 N4 Co1 127.56(6) . . ?
C33 N4 C34 119.79(8) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C29 C28 C27 122.45(8) . . ?
N3 C26 C34 113.55(7) . . ?
C27 C26 N3 129.11(8) . . ?
C27 C26 C34 117.07(8) . . ?
C21 C22 C24 120.13(8) . . ?
C21 C22 C23 117.64(8) . . ?
C23 C22 C24 122.23(8) . . ?
C41A C40A H40A 119.4 . . ?
C45A C40A H40A 119.4 . . ?
C45A C40A C41A 121.2(2) . . ?
C40A C41A H41A 120.3 . . ?
C40A C41A C42A 119.4(2) . . ?
C42A C41A H41A 120.3 . . ?
C41A C42A H42A 120.4 . . ?
C43A C42A C41A 119.1(2) . . ?
C43A C42A H42A 120.4 . . ?
C42A C43A H43A 120.4 . . ?
C42A C43A C44A 119.3(2) . . ?
C44A C43A H43A 120.4 . . ?
C43A C44A H44A 119.7 . . ?
C45A C44A C43A 120.5(2) . . ?
C45A C44A H44A 119.7 . . ?
C40A C45A C44A 120.4(2) . . ?
C40A C45A H45A 119.8 . . ?
C44A C45A H45A 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.49(9) . . ?
C38 C36 C39 109.64(9) . . ?
C35 C36 C38 109.02(8) . . ?
C35 C36 C37 110.82(9) . . ?
C35 C36 C39 106.44(8) . . ?
C37 C36 C38 110.61(9) . . ?
C37 C36 C39 110.20(9) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41B C40B H40B 119.4 . . ?
C45B C40B H40B 119.4 . . ?
C45B C40B C41B 121.19(16) . . ?
C40B C41B H41B 120.3 . . ?
C40B C41B C42B 119.34(17) . . ?
C42B C41B H41B 120.3 . . ?
C41B C42B H42B 120.4 . . ?
C43B C42B C41B 119.25(17) . . ?
C43B C42B H42B 120.4 . . ?
C42B C43B H43B 120.4 . . ?
C42B C43B C44B 119.28(16) . . ?
C44B C43B H43B 120.4 . . ?
C43B C44B H44B 119.8 . . ?
C45B C44B C43B 120.46(16) . . ?
C45B C44B H44B 119.8 . . ?
C40B C45B C44B 120.47(16) . . ?
C40B C45B H45B 119.8 . . ?
C44B C45B H45B 119.8 . . ?
C19 C18 C23 118.97(8) . . ?
C19 C18 C16 120.79(8) . . ?
C23 C18 C16 119.99(8) . . ?
C34 C30 C31 117.32(8) . . ?
C29 C30 C34 118.70(8) . . ?
C29 C30 C31 123.97(9) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.38(9) . . ?
C2 C1 H1 119.3 . . ?
N4 C34 C26 115.83(7) . . ?
N4 C34 C30 121.67(8) . . ?
C30 C34 C26 122.49(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.81(9) . . ?
C3 C2 H2 120.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.75(9) . . ?
C4 C3 H3 120.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
C5 C4 C3 124.41(9) . . ?
C9 C4 C3 117.27(9) . . ?
C9 C4 C5 118.31(9) . . ?
C20 C19 C18 119.70(9) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.06(9) . . ?
C6 C5 H5 120.5 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.30(9) . . ?
C20 C21 H21 119.4 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.57(10) . . ?
C7 C6 H6 118.7 . . ?
C22 C23 C18 121.61(8) . . ?
C22 C23 C25 121.35(8) . . ?
C18 C23 C25 116.95(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.84(9) . . ?
C8 C7 H7 120.1 . . ?
O2 C25 N3 124.80(8) . . ?
O2 C25 C23 119.94(8) . . ?
N3 C25 C23 115.06(7) . . ?
N2 C8 C9 112.92(7) . . ?
C7 C8 N2 129.04(8) . . ?
C7 C8 C9 117.64(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.53(8) . . ?
C26 C27 H27 119.7 . . ?
N1 C9 C4 121.80(8) . . ?
N1 C9 C8 115.67(8) . . ?
C4 C9 C8 122.52(8) . . ?
C28 C29 C30 118.74(8) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
O1 C10 N2 124.58(8) . . ?
O1 C10 C11 119.49(8) . . ?
N2 C10 C11 115.50(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.05(9) . . ?
C32 C31 H31 120.0 . . ?
C12 C11 C10 122.00(8) . . ?
C12 C11 C16 121.39(8) . . ?
C16 C11 C10 116.20(8) . . ?
N4 C33 H33 119.1 . . ?
N4 C33 C32 121.88(9) . . ?
C32 C33 H33 119.1 . . ?
C11 C12 C17 122.66(8) . . ?
C13 C12 C17 119.14(8) . . ?
C13 C12 C11 118.19(8) . . ?
O4 C35 Co1 57.92(4) . . ?
O4 C35 C36 122.36(8) . . ?
O3 C35 Co1 58.31(5) . . ?
O3 C35 O4 116.19(8) . . ?
O3 C35 C36 121.38(8) . . ?
C36 C35 Co1 175.51(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.11(9) . . ?
C14 C13 H13 119.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.19(9) . . ?
C15 C14 H14 119.9 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.36(9) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C18 123.05(8) . . ?
C15 C16 C18 118.15(8) . . ?
C15 C16 C11 118.71(8) . . ?
C31 C32 C33 119.29(9) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-82
_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_chemical_properties_physical    Air-sensitive
