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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# 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_ria_181010_20567_cobipy3_a11_3_7kev_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1986517'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(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         '1(C30 H24 Co1 N6), 1(Cl1), 4(H2 O), 1(C2 N3)'
_chemical_formula_sum            'C32 H32 Cl Co N9 O4'
_chemical_formula_weight         701.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 Cl2 Co N9 O3'
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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   13.2910(3)
_cell_length_b                   13.2910(3)
_cell_length_c                   21.3987(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3273.66(17)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    13828
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      77.0420
_cell_measurement_theta_min      3.8620
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
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    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0382
-2 -1 0 0.0314
-4 5 11 0.0554
3 -6 -10 0.0614
7 -8 1 0.0506
-7 8 -1 0.0289
-2 -1 13 0.0767
1 -1 -14 0.0693
2 4 -10 0.0553
1 7 0 0.0397
-1 3 13 0.0704
6 -5 10 0.0620
-3 -1 -12 0.0617
-6 6 -8 0.0494
8 -2 0 0.0438
7 0 3 0.0456
-6 2 9 0.0544

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
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
2.0070 0.9936 0.0053 -0.2430 -0.1604 0.2021
-2.0070 -0.9936 -0.0053 0.2430 0.1604 -0.2021
-3.6661 5.3287 10.7464 0.4180 0.2867 0.8620
2.6843 -5.6608 -10.4601 -0.2996 -0.2051 -0.9317
7.3150 -7.6044 0.5165 -0.8265 0.3940 -0.4021
-7.3150 7.6044 -0.5165 0.8265 -0.3940 0.4021
-1.6511 -1.4371 12.9603 0.2169 0.9063 0.3629
1.4077 -0.9080 -13.6844 -0.1766 -0.7386 -0.6506
1.6794 4.3631 -9.5990 -0.2319 -0.9681 0.0950
0.9994 6.9205 -0.3719 -0.1549 -0.6451 0.7482
-1.0580 2.9107 13.0367 0.1240 0.5195 0.8454
5.6950 -5.0988 9.5447 -0.6381 0.7461 0.1903
-3.4029 -0.8145 -11.8547 0.3949 -0.4612 -0.7946
-5.8329 6.2692 -8.1080 0.6498 -0.7600 -0.0103
8.1905 -1.7658 -0.2891 -0.9616 -0.1789 0.2083
7.1285 0.3874 2.6485 -0.8438 -0.1573 0.5130
-6.1298 1.5669 9.3598 0.7280 0.6222 0.2879

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0042
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.497
_diffrn_reflns_theta_min         3.840
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_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   -123.00 -35.00   0.50    4.50    --  -50.46 -57.00 -90.00  176
  2  ω   -123.00 -35.00   0.50    4.50    --  -50.46 -57.00  30.00  176
  3  ω   -165.00 -73.00   0.50   18.00    --  -86.25 -30.00 -60.00  184
  4  ω     29.00  69.00   0.50   18.00    --  107.75 -30.00-180.00   80
  5  ω     32.00  77.00   0.50   18.00    --  107.75 -45.00-180.00   90
  6  ω     29.00  69.00   0.50   18.00    --  107.75 -30.00-120.00   80
  7  ω     50.00  76.00   0.50   18.00    --  107.75 -45.00 -90.00   52
  8  ω     95.00 178.00   0.50   18.00    --  107.75  15.00 -60.00  166
  9  ω    112.00 147.00   0.50   18.00    --  107.75  15.00 150.00   70
 10  ω     50.00  82.00   0.50   18.00    --  107.75 -52.00  13.00   64
 11  ω     51.00  77.00   0.50   18.00    --  107.75 -45.00  90.00   52
 12  ω     36.00  76.00   0.50   18.00    --  107.75 -45.00  30.00   80
 13  ω     29.00  69.00   0.50   18.00    --  107.75 -30.00 120.00   80
 14  ω     30.00  67.00   0.50   18.00    --  107.75 -30.00  30.00   74
 15  ω     32.00  72.00   0.50   18.00    --  107.75 -45.00 -60.00   80
 16  ω     32.00  76.00   0.50   18.00    --  107.75 -45.00-120.00   88
 17  ω     34.00  60.00   0.50   18.00    --  107.75 -30.00 -90.00   52
 18  ω   -118.00 -88.00   0.50    4.50    --  -50.46 -58.00 -12.00   60
 19  ω    -61.00 -28.00   0.50    4.50    --  -50.46  38.00 -30.00   66
 20  ω    -27.00  25.00   0.50    4.50    --  -50.46  38.00 -30.00  104
 21  ω    -83.00 -42.00   0.50    4.50    --  -50.46 -38.00  60.00   82
 22  ω     56.00  98.00   0.50   18.00    --  107.75 -58.00 -50.59   84
 23  ω    109.00 157.00   0.50   18.00    --  107.75  46.00  77.22   96
 24  ω     94.00 121.00   0.50   18.00    --  107.75 -60.00 166.02   54
 25  ω     95.00 140.00   0.50   18.00    --  107.75  45.00 120.00   90
 26  ω     33.00  71.00   0.50   18.00    --  107.75 -44.00-139.45   76
 27  ω    138.00 165.00   0.50   18.00    --  107.75  45.00-120.00   54
 28  ω     98.00 142.00   0.50   18.00    --  107.75  30.00-120.00   88
 29  ω     95.00 130.00   0.50   18.00    --  107.75  52.00 158.00   70
 30  ω    146.00 178.00   0.50   18.00    --  107.75  52.00 158.00   64
 31  ω     95.00 127.00   0.50   18.00    --  107.75  45.00  90.00   64
 32  ω     94.00 128.00   0.50   18.00    --  107.75  45.00-120.00   68
 33  ω     99.00 143.00   0.50   18.00    --  107.75  15.00 -30.00   88
 34  ω    104.00 131.00   0.50   18.00    --  107.75  15.00-180.00   54
 35  ω    148.00 178.00   0.50   18.00    --  107.75  15.00-180.00   60
 36  ω     42.00  69.00   0.50   18.00    --  107.75 -60.00 166.02   54
 37  ω    109.00 136.00   0.50   18.00    --  107.75  30.00 120.00   54
 38  ω     93.00 161.00   0.50   18.00    --  107.75  60.00  91.40  136
 39  ω   -123.00 -71.00   0.50    4.50    --  -50.46 -57.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1184867000
_diffrn_orient_matrix_UB_12      -0.0052158000
_diffrn_orient_matrix_UB_13      0.0010591000
_diffrn_orient_matrix_UB_21      -0.0381454000
_diffrn_orient_matrix_UB_22      -0.0847190000
_diffrn_orient_matrix_UB_23      0.0556717000
_diffrn_orient_matrix_UB_31      0.0493450000
_diffrn_orient_matrix_UB_32      0.1034479000
_diffrn_orient_matrix_UB_33      0.0457557000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1358
_reflns_number_total             1465
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1465
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.110
_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)+(0.0690P)²+1.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.504(8)
 0.496(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Shared sites
{N3, O3A}
{Cl2, O1}
4. Restrained distances
 H2B-O2 = O2-H2A = O3A-H3AA = O3A-H3AB = O1-H1A = O1-H1B
 0.84 with sigma of 0.02
 H2B-H2A
 1.28 with sigma of 0.02
 H3AA-H3AB
 1.3 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N3) = Uanis(O3A)
Uanis(Cl2) = Uanis(O1)
6. Rigid body (RIGU) restrains
 N2, N3, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O1(0.33333) H1A(0.33333) H1B(0.33333) Cl2(0.08333) O2(0.16667)
 O3A(0.16667) H3AA(0.16667) H3AB(0.16667) N3(0.33333) C6(0.33333)
8.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_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 0.333333 0.666667 0.750000 0.0308(2) Uani 1 6 d S T P . .
Cl1 Cl 0.000000 0.000000 0.750000 0.0605(6) Uani 1 12 d S T P . .
O1 O 0.2313(4) 0.1623(4) 0.500000 0.0954(10) Uani 0.6667 2 d DS T P A 1
H1A H 0.181(8) 0.088(3) 0.500000 0.143 Uiso 0.6667 2 d DRS T P B 1
H1B H 0.292(5) 0.159(10) 0.500000 0.143 Uiso 0.6667 2 d DRS T P C 1
Cl2 Cl 0.2313(4) 0.1623(4) 0.500000 0.0954(10) Uani 0.1667 2 d S T P D 2
O2 O 0.012(16) 0.056(5) 0.8903(7) 0.119(6) Uani 0.1667 1 d D U . E 2
H2A H 0.000000 0.000000 0.8612(13) 0.178 Uiso 1 6 d DRS T P F 2
H2B H 0.000000 0.000000 0.9191(13) 0.178 Uiso 1 6 d DRS T P G 2
O3A O 0.4763(3) 0.3403(3) 0.500000 0.0641(8) Uani 0.3333 2 d DS T P H 2
H3AA H 0.506(11) 0.298(10) 0.500000 0.096 Uiso 0.3333 2 d DRS T P I 2
H3AB H 0.405(3) 0.290(9) 0.500000 0.096 Uiso 0.3333 2 d DRS T P J 2
N1 N 0.31564(14) 0.52247(15) 0.69793(7) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.666667 0.333333 0.500000 0.0594(15) Uani 1 6 d S TU P . .
N3 N 0.4763(3) 0.3403(3) 0.500000 0.0641(8) Uani 0.6667 2 d S TU P K 1
C1 C 0.36906(19) 0.52776(19) 0.64378(9) 0.0413(5) Uani 1 1 d . . . . .
H1 H 0.425563 0.601911 0.628465 0.050 Uiso 1 1 calc R . . . .
C2 C 0.34593(19) 0.4306(2) 0.60918(11) 0.0450(5) Uani 1 1 d . . . . .
H2 H 0.385100 0.437967 0.570853 0.054 Uiso 1 1 calc R . . . .
C3 C 0.2646(2) 0.3228(2) 0.63163(10) 0.0459(5) Uani 1 1 d . . . . .
H3 H 0.246549 0.254566 0.608707 0.055 Uiso 1 1 calc R . . . .
C4 C 0.20959(19) 0.31491(18) 0.68794(10) 0.0412(5) Uani 1 1 d . . . . .
H4 H 0.154361 0.241248 0.704387 0.049 Uiso 1 1 calc R . . . .
C5 C 0.23625(16) 0.41624(16) 0.72006(8) 0.0340(4) Uani 1 1 d . . . . .
C6 C 0.5640(6) 0.3355(5) 0.500000 0.0566(13) Uani 0.6667 2 d S TU P K 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 N1 2.1258(16) 12_566 ?
Co1 N1 2.1258(16) 3_565 ?
Co1 N1 2.1259(16) . ?
Co1 N1 2.1259(17) 2_665 ?
Co1 N1 2.1259(17) 11_556 ?
Co1 N1 2.1259(16) 10_666 ?
O1 H1A 0.87(2) . ?
O1 H1B 0.83(2) . ?
O2 O2 0.674(13) 6 ?
O2 O2 1.17(2) 3 ?
O2 O2 0.674(13) 5 ?
O2 O2 1.35(3) 4 ?
O2 O2 1.17(2) 2 ?
O2 H2A 0.917(19) . ?
O2 H2B 0.913(19) . ?
O3A H3AA 0.83(2) . ?
O3A H3AB 0.85(2) . ?
N1 C1 1.342(3) . ?
N1 C5 1.357(2) . ?
N2 C6 1.379(6) 2_655 ?
N2 C6 1.379(6) 3_665 ?
N2 C6 1.379(6) . ?
N3 C6 1.200(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C5 1.483(4) 11_556 ?

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 N1 77.35(9) 12_566 3_565 ?
N1 Co1 N1 95.04(6) 3_565 2_665 ?
N1 Co1 N1 77.34(9) 2_665 10_666 ?
N1 Co1 N1 95.04(6) 2_665 . ?
N1 Co1 N1 169.00(8) 11_556 2_665 ?
N1 Co1 N1 93.54(8) . 10_666 ?
N1 Co1 N1 95.04(6) 12_566 11_556 ?
N1 Co1 N1 77.34(9) 11_556 . ?
N1 Co1 N1 95.04(6) 12_566 10_666 ?
N1 Co1 N1 169.01(9) 3_565 10_666 ?
N1 Co1 N1 93.54(9) 3_565 11_556 ?
N1 Co1 N1 95.04(6) 11_556 10_666 ?
N1 Co1 N1 169.01(9) 12_566 . ?
N1 Co1 N1 93.54(9) 12_566 2_665 ?
N1 Co1 N1 95.04(6) 3_565 . ?
H1A O1 H1B 99(10) . . ?
O2 O2 O2 30.00(4) 6 2 ?
O2 O2 O2 120.00(3) 6 5 ?
O2 O2 O2 90.00(6) 5 2 ?
O2 O2 H2A 68.4(5) 6 . ?
O2 O2 H2A 50.4(10) 3 . ?
O2 O2 H2A 42.7(14) 4 . ?
O2 O2 H2A 68.4(5) 5 . ?
O2 O2 H2A 50.4(10) 2 . ?
O2 O2 H2B 68.3(5) 6 . ?
O2 O2 H2B 50.3(10) 3 . ?
O2 O2 H2B 42.4(14) 4 . ?
O2 O2 H2B 68.3(5) 5 . ?
O2 O2 H2B 50.3(10) 2 . ?
H2A O2 H2B 85.1(16) . . ?
H3AA O3A H3AB 101(4) . . ?
C1 N1 Co1 126.02(14) . . ?
C1 N1 C5 118.14(17) . . ?
C5 N1 Co1 115.66(12) . . ?
C6 N2 C6 120.002(4) 2_655 . ?
C6 N2 C6 120.002(2) 3_665 . ?
C6 N2 C6 119.996(1) 2_655 3_665 ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.61(17) . . ?
N1 C5 C5 115.54(10) . 11_556 ?
C4 C5 C5 122.85(12) . 11_556 ?
N3 C6 N2 178.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.504(8) 166 32720 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.496(8) 140 32720 nmt 1.0088 0.0178 -0.0043 -0.9928 -1.0102 -0.0007 -0.0116
0.0096 -0.9998

_twin_special_details            
;
Component 2 rotated by 179.6977° 
 around [0.90 -0.44 -0.01] (reciprocal) or [1.00 0.01 -0.00] (direct)
;
####################################################################### 
# 
# 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_ria_181008_20567_cobipy3cl3_g4_3_2
_database_code_depnum_ccdc_archive 'CCDC 1986523'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H22.5 Co N4 Na0.5 O7, C24 H19 Co N4 O5, 0.5(Cl), 10(H2 O), 4.5(O), 2(H O)'
_chemical_formula_sum            'C48 H73 Cl0.50 Co2 N8 Na0.50 O28.50'
_chemical_formula_weight         1365.22
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H40 Cl Co2 N8 O20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0232(3)
_cell_length_b                   12.5433(3)
_cell_length_c                   12.8798(2)
_cell_angle_alpha                96.573(2)
_cell_angle_beta                 109.779(2)
_cell_angle_gamma                109.922(2)
_cell_volume                     1521.44(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    56031
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      35.5760
_cell_measurement_theta_min      2.5040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16c (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            'brownish yellow'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             713
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 10 13 0.0428
13 3 -3 0.0853
-15 1 8 0.0995
-1 -6 17 0.0714
14 -1 -2 0.0860
-3 6 -16 0.0469
-15 0 4 0.0939
14 -1 -3 0.0878
-9 -5 17 0.0860
0 -11 -10 0.0392
-3 11 11 0.0428
-4 -10 -6 0.0525
-13 1 15 0.0896
9 -2 -17 0.1038
-2 3 16 0.0513
0 -15 11 0.0748
-10 -8 11 0.0873
-7 15 -9 0.0558
0 15 -11 0.0547
15 -5 -3 0.0955
-3 11 -15 0.0428
0 16 0 0.0490
-7 17 3 0.0514
2 -17 0 0.0682

_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.096
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
-3.0011 9.9927 12.9971 0.7914 0.6532 -0.0591
12.9933 2.9947 -2.9949 0.1905 0.1688 -0.9670
-14.9933 1.0026 7.9934 0.0928 0.0902 1.0000
-1.0012 -5.9953 16.9970 0.9428 -0.2352 0.1497
13.9930 -1.0024 -1.9947 0.2416 -0.0527 -0.9498
-2.9968 5.9962 -15.9986 -0.9886 0.2366 0.1267
-14.9926 0.0034 3.9940 -0.1567 0.0070 1.0358
13.9931 -1.0024 -2.9946 0.1815 -0.0591 -0.9465
-8.9971 -4.9943 16.9941 0.7398 -0.1879 0.6865
0.0024 -10.9913 -9.9986 -0.6993 -0.6949 0.2816
-3.0009 10.9919 10.9974 0.6800 0.6976 -0.0751
-3.9961 -9.9912 -6.0006 -0.5557 -0.6168 0.5255
-12.9953 1.0020 14.9931 0.5669 0.1379 0.8371
8.9977 -2.0003 -16.9942 -0.8020 -0.2132 -0.5282
-2.0014 2.9979 15.9969 0.9361 0.2728 0.0194
-0.0001 -14.9885 10.9981 0.5284 -0.7884 0.3030
-9.9955 -7.9916 10.9947 0.3258 -0.3998 0.8440
-6.9965 14.9900 -9.0009 -0.5935 0.7925 0.1799
0.0001 14.9885 -10.9981 -0.5284 0.7884 -0.3030
14.9930 -4.9995 -2.9943 0.1724 -0.2870 -0.9260
-2.9975 10.9923 -14.9986 -0.8841 0.5296 0.0104
-0.0015 15.9875 0.0002 0.1421 0.9167 -0.3618
-6.9983 16.9883 2.9972 0.1461 0.9846 0.0953
2.0006 -16.9872 0.0005 -0.0980 -0.9715 0.2445

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87640
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.031
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_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    -31.00  56.00   0.50   20.00    --  -15.76  60.00  78.49  174
  2  ω    -30.00  56.00   0.50   20.00    --  -15.76  59.00 -80.19  172
  3  ω    -29.00  57.00   0.50   20.00    --  -15.76  54.00  45.04  172
  4  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00 -30.00  174
  5  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00   0.00  174
  6  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00-120.00  174
  7  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00-180.00  174
  8  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00-150.00  174
  9  ω    -30.00  51.00   0.50   20.00    --  -15.76  57.00 -60.00  162
 10  ω    -31.00  56.00   0.50   20.00    --  -15.76  60.00 106.47  174
 11  ω    -30.00  57.00   0.50   20.00    --  -15.76  57.00 150.00  174
 12  ω    -87.00  -1.00   0.50   20.00    --  -15.76 -60.00 -89.00  172
 13  ω    -87.00  -1.00   0.50   20.00    --  -15.76 -60.00 -14.02  172
 14  ω    -87.00  -1.00   0.50   20.00    --  -15.76 -59.00 144.45  172
 15  ω    -95.00  -7.00   0.50   20.00    --  -15.76 -19.00 120.00  176
 16  ω    -88.00  -2.00   0.50   20.00    --  -15.76 -57.00  60.00  172
 17  ω    -93.00  -7.00   0.50   20.00    --  -15.76 -38.00 -60.00  172
 18  ω    -88.00  -2.00   0.50   20.00    --  -15.76 -57.00-150.00  172
 19  ω    -95.00  -7.00   0.50   20.00    --  -15.76 -19.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0264818000
_diffrn_orient_matrix_UB_12      0.0088925000
_diffrn_orient_matrix_UB_13      0.0601672000
_diffrn_orient_matrix_UB_21      0.0012664000
_diffrn_orient_matrix_UB_22      0.0573412000
_diffrn_orient_matrix_UB_23      0.0064638000
_diffrn_orient_matrix_UB_31      -0.0699676000
_diffrn_orient_matrix_UB_32      -0.0226339000
_diffrn_orient_matrix_UB_33      -0.0032980000
_diffrn_radiation_monochromator  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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                18139
_reflns_number_total             20604
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16c (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         1.589
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 7674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         20604
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.073
_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)+(0.1219P)²+0.2467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1784
_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 O(H) groups, All O(H,H) groups
2. Shared sites
{Na58, O58}
3. Restrained distances
 H49-O49
 0.86 with sigma of 0.02
 O54-H54A = O54-H54B
 0.86 with sigma of 0.02
 H60A-O60
 0.86 with sigma of 0.02
 H53B-O53
 0.86 with sigma of 0.02
 O51-H51B
 0.86 with sigma of 0.02
 H51A-O51
 0.86 with sigma of 0.02
 H51B-H51A
 1.35 with sigma of 0.02
 O53-H53A
 0.86 with sigma of 0.02
 H42A-O42
 0.86 with sigma of 0.02
 H48A-O48
 0.86 with sigma of 0.02
 H42B-O42
 0.86 with sigma of 0.02
 H54A-H54B = H42A-H42B
 1.35 with sigma of 0.02
 H40B-O40
 0.86 with sigma of 0.02
 O40-H40A
 0.86 with sigma of 0.02
 H56A-O56
 0.86 with sigma of 0.02
 O56-H56B
 0.86 with sigma of 0.02
 H61A-O61
 0.86 with sigma of 0.01
 O61-H61
 0.86 with sigma of 0.02
 H53A-H53B = H61A-H61
 1.35 with sigma of 0.02
 O60-H60B
 0.86 with sigma of 0.02
 H55A-O55
 0.86 with sigma of 0.02
 O61-H54A
 1.95 with sigma of 0.02
 O50-H50A
 0.86 with sigma of 0.01
 O50-H50B
 0.86 with sigma of 0.01
 H50A-H50B
 1.35 with sigma of 0.02
 H50A-O57_$1
 2 with sigma of 0.02
 O41-H41B
 0.86 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim O59: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Na58) = Uanis(O58)
5. Others
 Fixed Sof: Cl3(0.5) Na58(0.5) O43(0.5) O44(0.5) O45(0.5) O46(0.5) O46B(0.5)
 O58(0.5) O59(0.5) H61A(0.5)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C56(H56)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C57(H57A,H57B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
  C54(H54)
;
_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 -0.24594(4) -0.27020(4) 0.26708(3) 0.02367(13) Uani 1 1 d . . . . .
Co31 Co 0.24827(4) 0.27031(3) 0.73239(3) 0.02201(12) Uani 1 1 d . . . . .
Cl3 Cl 0.2588(3) 0.7745(3) 0.2384(3) 0.0443(5) Uani 0.5 1 d . U P A 1
Na58 Na 0.2930(5) -0.0608(4) 0.8307(4) 0.0686(10) Uani 0.5 1 d . . P B 2
O1 O -0.3743(4) -0.4091(4) 0.2790(3) 0.0384(8) Uani 1 1 d . . . . .
O2 O -0.3860(5) -0.5506(4) 0.3681(4) 0.0557(11) Uani 1 1 d . . . . .
O3 O -0.1088(4) -0.2861(3) 0.3929(3) 0.0375(8) Uani 1 1 d . . . . .
O28 O 0.1137(5) -0.2976(5) 0.6967(4) 0.0584(11) Uani 1 1 d . . . . .
O29 O 0.1367(5) -0.3408(5) 0.5345(4) 0.0605(11) Uani 1 1 d . . . . .
O31 O 0.1217(4) 0.2837(3) 0.5989(3) 0.0344(7) Uani 1 1 d . . . . .
O32 O 0.1189(5) 0.3900(5) 0.4707(5) 0.0605(13) Uani 1 1 d . . . . .
O33 O 0.3882(4) 0.4017(3) 0.7245(3) 0.0312(7) Uani 1 1 d . . . . .
O34 O 0.6724(5) 0.5347(4) 0.6789(4) 0.0528(10) Uani 1 1 d . . . . .
O35 O 0.6000(4) 0.6747(3) 0.7122(3) 0.0443(8) Uani 1 1 d . . . . .
O40 O 0.7951(4) 0.8213(4) 0.9300(4) 0.0433(8) Uani 1 1 d D . . . .
H40A H 0.877(5) 0.818(8) 0.948(8) 0.065 Uiso 1 1 d DR . . . .
H40B H 0.734(7) 0.779(7) 0.861(4) 0.065 Uiso 1 1 d DR . . . .
O41 O 0.9442(6) 0.6621(5) 0.8102(5) 0.0602(11) Uani 1 1 d D . . . .
H41A H 0.859(13) 0.641(10) 0.777(10) 0.090 Uiso 1 1 d R . . . .
O42 O 0.4179(5) 0.7795(5) 0.6420(4) 0.0549(10) Uani 1 1 d D . . . .
H42A H 0.333(4) 0.730(6) 0.617(9) 0.082 Uiso 1 1 d DR . . . .
H42B H 0.462(8) 0.738(7) 0.673(8) 0.082 Uiso 1 1 d DR . . . .
O43 O 0.228(2) 0.649(2) 0.356(2) 0.128(7) Uiso 0.5 1 d . . P C 2
O44 O 0.2169(17) 0.5390(14) 0.3169(11) 0.092(4) Uani 0.5 1 d . . P D 1
O45 O 0.099(2) 0.3967(18) 0.2394(18) 0.115(5) Uiso 0.5 1 d . . P E 2
O46 O -0.1094(12) 0.2994(10) 0.2458(11) 0.074(3) Uani 0.5 1 d . . P F 1
O46B O -0.1606(10) 0.2878(9) 0.3338(9) 0.062(3) Uani 0.5 1 d . . P G 2
O48 O -0.3654(11) 0.2412(6) 0.4077(7) 0.093(2) Uani 1 1 d D . . . .
H48A H -0.390(16) 0.167(5) 0.414(13) 0.139 Uiso 1 1 d DR . . . .
O49 O -0.2566(8) 0.3459(5) 0.6488(5) 0.0725(16) Uani 1 1 d D . . . .
H49 H -0.294(13) 0.397(9) 0.652(11) 0.109 Uiso 1 1 d DR . . . .
O50 O -0.0708(5) 0.2290(5) 1.0199(5) 0.0649(13) Uani 1 1 d D . . . .
H50A H -0.118(9) 0.215(8) 0.948(2) 0.097 Uiso 1 1 d DR . . . .
H50B H -0.115(10) 0.169(6) 1.038(8) 0.097 Uiso 1 1 d DR . . . .
O51 O 0.1772(6) 0.1946(5) 1.0690(4) 0.0596(13) Uani 1 1 d D . . . .
H51A H 0.215(9) 0.195(10) 1.139(4) 0.089 Uiso 1 1 d DR . . . .
H51B H 0.095(5) 0.189(10) 1.058(8) 0.089 Uiso 1 1 d DR . . . .
O52 O 0.3219(7) 0.3588(7) 1.2809(5) 0.091(2) Uani 1 1 d . . . . .
O53 O 0.0637(5) -0.1963(4) 1.0178(4) 0.0549(10) Uani 1 1 d D . . . .
H53A H 0.095(10) -0.216(8) 1.080(4) 0.082 Uiso 1 1 d DR . . . .
H53B H 0.032(10) -0.255(5) 0.964(5) 0.082 Uiso 1 1 d DR . . . .
O54 O 0.4484(5) 0.0301(4) 1.2351(4) 0.0532(10) Uani 1 1 d D . . . .
H54A H 0.402(7) 0.031(7) 1.165(4) 0.080 Uiso 1 1 d DR . . . .
H54B H 0.408(9) -0.040(4) 1.235(7) 0.080 Uiso 1 1 d DR . . . .
O55 O 0.7332(5) 0.0001(4) 0.9959(5) 0.0527(10) Uani 1 1 d D . . . .
H55A H 0.729(11) 0.006(9) 1.062(4) 0.079 Uiso 1 1 d DR . . . .
H55B H 0.757(11) -0.055(10) 0.994(9) 0.079 Uiso 1 1 d R . . . .
O56 O 0.5408(5) -0.0041(4) 0.7891(4) 0.0528(10) Uani 1 1 d D . . . .
H56A H 0.600(9) -0.031(9) 0.825(8) 0.079 Uiso 1 1 d DR . . . .
H56B H 0.472(7) -0.066(6) 0.742(7) 0.079 Uiso 1 1 d DR . . . .
O57 O 0.7492(9) 0.2090(7) 0.7947(7) 0.082(2) Uani 1 1 d D . . . .
H57C H 0.675(16) 0.156(14) 0.769(13) 0.122 Uiso 1 1 d R . . . .
H57D H 0.735(15) 0.255(14) 0.744(13) 0.122 Uiso 1 1 d R . . . .
O58 O 0.2930(5) -0.0608(4) 0.8307(4) 0.0686(10) Uani 0.5 1 d . . P H 1
O59 O 0.270(2) 0.8178(16) 0.2271(17) 0.092(6) Uiso 0.5 1 d . U P I 2
O60 O 0.6908(5) 0.0691(5) 1.1844(4) 0.0533(10) Uani 1 1 d D . . . .
H60A H 0.607(5) 0.058(9) 1.180(9) 0.080 Uiso 1 1 d DR . . . .
H60B H 0.748(4) 0.137(3) 1.227(3) 0.012(10) Uiso 1 1 d D . . . .
O61 O 0.2506(6) 0.0147(5) 1.0181(4) 0.0574(11) Uani 1 1 d D . . . .
H61 H 0.194(9) -0.054(5) 1.018(9) 0.086 Uiso 1 1 d DR . . . .
H61A H 0.259(19) -0.003(10) 0.955(9) 0.086 Uiso 0.5 1 d DR . P J 1
N1 N -0.2127(4) -0.3616(4) 0.1554(4) 0.0291(8) Uani 1 1 d . . . . .
N7 N -0.3947(4) -0.2694(3) 0.1278(3) 0.0236(7) Uani 1 1 d . . . . .
N13 N -0.1077(4) -0.1195(3) 0.2737(3) 0.0231(7) Uani 1 1 d . . . . .
N19 N -0.2829(4) -0.1703(4) 0.3697(3) 0.0291(8) Uani 1 1 d . . . . .
N31 N 0.2124(4) 0.3708(3) 0.8348(3) 0.0251(7) Uani 1 1 d . . . . .
N37 N 0.3873(4) 0.2720(3) 0.8759(3) 0.0217(6) Uani 1 1 d . . . . .
N43 N 0.1013(4) 0.1243(3) 0.7289(3) 0.0226(7) Uani 1 1 d . . . . .
N49 N 0.2802(4) 0.1600(3) 0.6363(3) 0.0255(7) Uani 1 1 d . . . . .
C2 C -0.3086(5) -0.3914(4) 0.0461(4) 0.0250(8) Uani 1 1 d . . . . .
C3 C -0.3047(6) -0.4649(4) -0.0409(5) 0.0341(10) Uani 1 1 d . . . . .
H3 H -0.3726 -0.4859 -0.1171 0.041 Uiso 1 1 calc R . . . .
C4 C -0.1993(6) -0.5072(5) -0.0141(5) 0.0390(11) Uani 1 1 d . . . . .
H4 H -0.1959 -0.5591 -0.0718 0.047 Uiso 1 1 calc R . . . .
C5 C -0.1004(6) -0.4733(5) 0.0962(6) 0.0428(12) Uani 1 1 d . . . . .
H5 H -0.0267 -0.5000 0.1154 0.051 Uiso 1 1 calc R . . . .
C6 C -0.1097(6) -0.3998(5) 0.1785(5) 0.0383(10) Uani 1 1 d . . . . .
H6 H -0.0402 -0.3754 0.2545 0.046 Uiso 1 1 calc R . . . .
C8 C -0.4087(4) -0.3359(4) 0.0301(3) 0.0232(7) Uani 1 1 d . . . . .
C9 C -0.5073(5) -0.3447(4) -0.0756(4) 0.0302(9) Uani 1 1 d . . . . .
H9 H -0.5158 -0.3917 -0.1431 0.036 Uiso 1 1 calc R . . . .
C10 C -0.5932(5) -0.2846(5) -0.0819(4) 0.0325(9) Uani 1 1 d . . . . .
H10 H -0.6597 -0.2884 -0.1537 0.039 Uiso 1 1 calc R . . . .
C11 C -0.5801(5) -0.2188(4) 0.0186(4) 0.0324(9) Uani 1 1 d . . . . .
H11 H -0.6394 -0.1783 0.0168 0.039 Uiso 1 1 calc R . . . .
C12 C -0.4795(5) -0.2129(4) 0.1217(4) 0.0283(8) Uani 1 1 d . . . . .
H12 H -0.4703 -0.1673 0.1903 0.034 Uiso 1 1 calc R . . . .
C14 C -0.1009(4) -0.0254(4) 0.3411(3) 0.0222(7) Uani 1 1 d . . . . .
C15 C -0.0061(5) 0.0876(4) 0.3565(4) 0.0301(9) Uani 1 1 d . . . . .
H15 H -0.0032 0.1527 0.4044 0.036 Uiso 1 1 calc R . . . .
C16 C 0.0844(5) 0.1044(4) 0.3010(4) 0.0335(9) Uani 1 1 d . . . . .
H16 H 0.1501 0.1811 0.3106 0.040 Uiso 1 1 calc R . . . .
C17 C 0.0774(6) 0.0073(5) 0.2311(4) 0.0349(10) Uani 1 1 d . . . . .
H17 H 0.1377 0.0165 0.1917 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0202(5) -0.1040(4) 0.2201(4) 0.0304(9) Uani 1 1 d . . . . .
H18 H -0.0247 -0.1707 0.1732 0.036 Uiso 1 1 calc R . . . .
C20 C -0.2030(5) -0.0532(4) 0.3949(3) 0.0250(8) Uani 1 1 d . . . . .
C21 C -0.2190(6) 0.0295(5) 0.4640(4) 0.0366(10) Uani 1 1 d . . . . .
H21 H -0.1623 0.1109 0.4809 0.044 Uiso 1 1 calc R . . . .
C22 C -0.3205(7) -0.0100(6) 0.5080(5) 0.0450(14) Uani 1 1 d . . . . .
H22 H -0.3336 0.0444 0.5562 0.054 Uiso 1 1 calc R . . . .
C23 C -0.4025(7) -0.1293(6) 0.4812(5) 0.0467(13) Uani 1 1 d . . . . .
H23 H -0.4730 -0.1568 0.5100 0.056 Uiso 1 1 calc R . . . .
C24 C -0.3814(6) -0.2080(6) 0.4122(5) 0.0418(12) Uani 1 1 d . . . . .
H24 H -0.4371 -0.2897 0.3945 0.050 Uiso 1 1 calc R . . . .
C25 C -0.3170(7) -0.4613(5) 0.3480(5) 0.0420(12) Uani 1 1 d . . . . .
C26 C -0.1535(6) -0.4023(5) 0.4049(4) 0.0414(10) Uani 1 1 d . . . . .
H26 H -0.1147 -0.4472 0.3658 0.050 Uiso 1 1 calc R . . . .
C27 C -0.1003(6) -0.3996(5) 0.5303(4) 0.0415(11) Uani 1 1 d . . . . .
H27A H -0.1351 -0.4810 0.5378 0.050 Uiso 1 1 calc R . . . .
H27B H -0.1401 -0.3557 0.5682 0.050 Uiso 1 1 calc R . . . .
C28 C 0.0607(6) -0.3429(5) 0.5921(5) 0.0416(10) Uani 1 1 d . . . . .
C32 C 0.2947(5) 0.3953(4) 0.9465(4) 0.0238(7) Uani 1 1 d . . . . .
C33 C 0.2821(6) 0.4656(4) 1.0303(4) 0.0316(9) Uani 1 1 d . . . . .
H33 H 0.3408 0.4821 1.1089 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1790(7) 0.5116(5) 0.9947(6) 0.0424(13) Uani 1 1 d . . . . .
H34 H 0.1686 0.5614 1.0493 0.051 Uiso 1 1 calc R . . . .
C35 C 0.0949(6) 0.4845(5) 0.8822(6) 0.0419(12) Uani 1 1 d . . . . .
H35 H 0.0244 0.5144 0.8583 0.050 Uiso 1 1 calc R . . . .
C36 C 0.1116(6) 0.4128(5) 0.8011(5) 0.0355(10) Uani 1 1 d . . . . .
H36 H 0.0520 0.3936 0.7224 0.043 Uiso 1 1 calc R . . . .
C38 C 0.3946(4) 0.3387(3) 0.9700(3) 0.0224(7) Uani 1 1 d . . . . .
C39 C 0.4897(5) 0.3507(4) 1.0783(4) 0.0294(8) Uani 1 1 d . . . . .
H39 H 0.4939 0.3980 1.1436 0.035 Uiso 1 1 calc R . . . .
C40 C 0.5779(5) 0.2932(4) 1.0900(4) 0.0322(9) Uani 1 1 d . . . . .
H40 H 0.6433 0.3002 1.1637 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5710(5) 0.2250(4) 0.9940(4) 0.0309(9) Uani 1 1 d . . . . .
H41 H 0.6310 0.1846 1.0007 0.037 Uiso 1 1 calc R . . . .
C42 C 0.4751(5) 0.2171(4) 0.8883(4) 0.0294(8) Uani 1 1 d . . . . .
H42 H 0.4710 0.1714 0.8220 0.035 Uiso 1 1 calc R . . . .
C44 C 0.0862(4) 0.0264(4) 0.6600(4) 0.0237(7) Uani 1 1 d . . . . .
C45 C -0.0146(5) -0.0830(4) 0.6449(4) 0.0291(8) Uani 1 1 d . . . . .
H45 H -0.0258 -0.1502 0.5941 0.035 Uiso 1 1 calc R . . . .
C46 C -0.0994(5) -0.0928(4) 0.7058(4) 0.0332(9) Uani 1 1 d . . . . .
H46 H -0.1680 -0.1672 0.6986 0.040 Uiso 1 1 calc R . . . .
C47 C -0.0822(5) 0.0068(4) 0.7764(4) 0.0331(9) Uani 1 1 d . . . . .
H47 H -0.1386 0.0018 0.8190 0.040 Uiso 1 1 calc R . . . .
C48 C 0.0167(5) 0.1132(4) 0.7852(4) 0.0295(9) Uani 1 1 d . . . . .
H48 H 0.0258 0.1817 0.8327 0.035 Uiso 1 1 calc R . . . .
C50 C 0.1876(5) 0.0474(4) 0.6060(4) 0.0234(7) Uani 1 1 d . . . . .
C51 C 0.1949(6) -0.0398(4) 0.5331(4) 0.0318(9) Uani 1 1 d . . . . .
H51 H 0.1286 -0.1189 0.5122 0.038 Uiso 1 1 calc R . . . .
C52 C 0.2979(7) -0.0107(5) 0.4921(5) 0.0401(11) Uani 1 1 d . . . . .
H52 H 0.3036 -0.0694 0.4427 0.048 Uiso 1 1 calc R . . . .
C53 C 0.3943(6) 0.1055(5) 0.5232(5) 0.0383(10) Uani 1 1 d . . . . .
H53 H 0.4656 0.1275 0.4946 0.046 Uiso 1 1 calc R . . . .
C54 C 0.3842(5) 0.1895(4) 0.5976(4) 0.0314(9) Uani 1 1 d . . . . .
H54 H 0.4514 0.2686 0.6214 0.038 Uiso 1 1 calc R . . . .
C55 C 0.1807(5) 0.3698(4) 0.5607(4) 0.0353(8) Uani 1 1 d . . . . .
C56 C 0.3314(5) 0.4519(4) 0.6408(4) 0.0329(9) Uani 1 1 d . . . . .
H56 H 0.3284 0.5240 0.6799 0.040 Uiso 1 1 calc R . . . .
C57 C 0.4282(6) 0.4907(5) 0.5770(4) 0.0418(10) Uani 1 1 d . . . . .
H57A H 0.3902 0.5310 0.5208 0.050 Uiso 1 1 calc R . . . .
H57B H 0.4306 0.4207 0.5350 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5794(5) 0.5743(5) 0.6623(4) 0.0370(9) Uani 1 1 d . . . . .
H41B H 0.998(10) 0.684(10) 0.774(9) 0.10(4) 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 O1 1.895(4) . ?
Co1 O3 1.891(4) . ?
Co1 N1 1.946(4) . ?
Co1 N7 1.983(4) . ?
Co1 N13 1.954(4) . ?
Co1 N19 1.954(4) . ?
Co31 O31 1.879(4) . ?
Co31 O33 1.876(4) . ?
Co31 N31 1.948(4) . ?
Co31 N37 1.954(4) . ?
Co31 N43 1.972(4) . ?
Co31 N49 1.951(4) . ?
Na58 O28 2.868(7) . ?
Na58 O56 2.829(7) . ?
Na58 H56B 2.60(10) . ?
Na58 O61 2.736(7) . ?
O1 C25 1.286(8) . ?
O2 C25 1.232(7) . ?
O3 C26 1.416(7) . ?
O28 C28 1.243(7) . ?
O29 C28 1.291(8) . ?
O31 C55 1.301(6) . ?
O32 C55 1.233(7) . ?
O33 C56 1.385(6) . ?
O34 C58 1.252(7) . ?
O35 C58 1.253(6) . ?
O40 H40A 0.87(3) . ?
O40 H40B 0.87(3) . ?
O41 H41A 0.82(12) . ?
O41 H41B 0.87(3) . ?
O42 H42A 0.85(3) . ?
O42 H42B 0.87(3) . ?
O48 H48A 0.89(3) . ?
O49 H49 0.87(3) . ?
O50 H50A 0.853(14) . ?
O50 H50B 0.853(15) . ?
O51 H51A 0.86(3) . ?
O51 H51B 0.84(3) . ?
O53 H53A 0.86(3) . ?
O53 H53B 0.83(3) . ?
O54 H54A 0.88(2) . ?
O54 H54B 0.84(3) . ?
O55 H55A 0.87(3) . ?
O55 H55B 0.83(11) . ?
O56 H56A 0.85(3) . ?
O56 H56B 0.85(3) . ?
O57 H57C 0.79(15) . ?
O57 H57D 0.92(16) . ?
O60 H60A 0.87(3) . ?
O60 H60B 0.84(3) . ?
O61 H61 0.87(3) . ?
O61 H61A 0.864(15) . ?
N1 C2 1.358(6) . ?
N1 C6 1.334(7) . ?
N7 C8 1.357(5) . ?
N7 C12 1.340(6) . ?
N13 C14 1.346(5) . ?
N13 C18 1.341(6) . ?
N19 C20 1.361(7) . ?
N19 C24 1.346(6) . ?
N31 C32 1.346(6) . ?
N31 C36 1.351(6) . ?
N37 C38 1.352(5) . ?
N37 C42 1.347(6) . ?
N43 C44 1.354(5) . ?
N43 C48 1.344(6) . ?
N49 C50 1.345(6) . ?
N49 C54 1.356(6) . ?
C2 C3 1.389(7) . ?
C2 C8 1.465(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.389(6) . ?
C14 C20 1.478(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(7) . ?
C18 H18 0.9500 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.551(8) . ?
C26 H26 1.0000 . ?
C26 C27 1.512(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(8) . ?
C32 C33 1.390(6) . ?
C32 C38 1.471(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(8) . ?
C36 H36 0.9500 . ?
C38 C39 1.387(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(7) . ?
C42 H42 0.9500 . ?
C44 C45 1.381(6) . ?
C44 C50 1.473(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(7) . ?
C48 H48 0.9500 . ?
C50 C51 1.400(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.522(7) . ?
C56 H56 1.0000 . ?
C56 C57 1.543(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.546(7) . ?

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 N1 90.80(18) . . ?
O1 Co1 N7 91.10(17) . . ?
O1 Co1 N13 173.28(16) . . ?
O1 Co1 N19 92.26(18) . . ?
O3 Co1 O1 85.49(17) . . ?
O3 Co1 N1 93.39(18) . . ?
O3 Co1 N7 174.47(18) . . ?
O3 Co1 N13 90.50(16) . . ?
O3 Co1 N19 90.82(18) . . ?
N1 Co1 N7 82.29(16) . . ?
N1 Co1 N13 94.82(16) . . ?
N1 Co1 N19 174.98(19) . . ?
N13 Co1 N7 93.29(16) . . ?
N13 Co1 N19 82.39(17) . . ?
N19 Co1 N7 93.66(16) . . ?
O31 Co31 N31 94.19(16) . . ?
O31 Co31 N37 174.76(16) . . ?
O31 Co31 N43 91.09(16) . . ?
O31 Co31 N49 88.45(16) . . ?
O33 Co31 O31 87.23(17) . . ?
O33 Co31 N31 90.68(17) . . ?
O33 Co31 N37 88.77(16) . . ?
O33 Co31 N43 174.99(17) . . ?
O33 Co31 N49 93.23(16) . . ?
N31 Co31 N37 82.47(16) . . ?
N31 Co31 N43 94.16(16) . . ?
N31 Co31 N49 175.39(18) . . ?
N37 Co31 N43 93.17(15) . . ?
N49 Co31 N37 95.16(15) . . ?
N49 Co31 N43 82.00(16) . . ?
O28 Na58 H56B 88.5(9) . . ?
O56 Na58 O28 105.4(2) . . ?
O56 Na58 H56B 17.4(7) . . ?
O61 Na58 O28 116.8(2) . . ?
O61 Na58 O56 131.4(2) . . ?
O61 Na58 H56B 147.8(11) . . ?
C25 O1 Co1 114.8(4) . . ?
C26 O3 Co1 111.4(3) . . ?
C28 O28 Na58 131.9(4) . . ?
C55 O31 Co31 113.2(3) . . ?
C56 O33 Co31 111.5(3) . . ?
H40A O40 H40B 114(9) . . ?
H41A O41 H41B 120(10) . . ?
H42A O42 H42B 101(4) . . ?
H50A O50 H50B 104(4) . . ?
H51A O51 H51B 105(4) . . ?
H53A O53 H53B 108(5) . . ?
H54A O54 H54B 103(4) . . ?
H55A O55 H55B 98(10) . . ?
Na58 O56 H56A 117(7) . . ?
Na58 O56 H56B 66(7) . . ?
H56A O56 H56B 102(10) . . ?
H57C O57 H57D 102(10) . . ?
H60A O60 H60B 109(8) . . ?
Na58 O61 H61 98(7) . . ?
H61 O61 H61A 101(4) . . ?
C2 N1 Co1 114.9(3) . . ?
C6 N1 Co1 125.7(4) . . ?
C6 N1 C2 119.3(4) . . ?
C8 N7 Co1 113.6(3) . . ?
C12 N7 Co1 127.4(3) . . ?
C12 N7 C8 119.1(4) . . ?
C14 N13 Co1 114.9(3) . . ?
C18 N13 Co1 125.8(3) . . ?
C18 N13 C14 119.3(4) . . ?
C20 N19 Co1 114.9(3) . . ?
C24 N19 Co1 125.4(4) . . ?
C24 N19 C20 119.7(5) . . ?
C32 N31 Co31 115.1(3) . . ?
C32 N31 C36 120.2(4) . . ?
C36 N31 Co31 124.7(3) . . ?
C38 N37 Co31 114.3(3) . . ?
C42 N37 Co31 126.7(3) . . ?
C42 N37 C38 119.0(4) . . ?
C44 N43 Co31 114.2(3) . . ?
C48 N43 Co31 127.4(3) . . ?
C48 N43 C44 118.4(4) . . ?
C50 N49 Co31 115.3(3) . . ?
C50 N49 C54 119.7(4) . . ?
C54 N49 Co31 125.0(3) . . ?
N1 C2 C3 121.0(5) . . ?
N1 C2 C8 114.1(4) . . ?
C3 C2 C8 124.9(4) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 122.4(5) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N7 C8 C2 114.6(4) . . ?
N7 C8 C9 121.3(4) . . ?
C9 C8 C2 124.1(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
N7 C12 C11 122.2(4) . . ?
N7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N13 C14 C15 121.8(4) . . ?
N13 C14 C20 114.4(4) . . ?
C15 C14 C20 123.8(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
N13 C18 C17 122.0(4) . . ?
N13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N19 C20 C14 113.4(4) . . ?
N19 C20 C21 122.0(5) . . ?
C21 C20 C14 124.6(5) . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(5) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
N19 C24 C23 120.9(6) . . ?
N19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O1 C25 C26 114.6(5) . . ?
O2 C25 O1 122.9(6) . . ?
O2 C25 C26 122.5(5) . . ?
O3 C26 C25 108.5(4) . . ?
O3 C26 H26 109.4 . . ?
O3 C26 C27 109.5(4) . . ?
C25 C26 H26 109.4 . . ?
C27 C26 C25 110.6(4) . . ?
C27 C26 H26 109.4 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.6(4) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
O28 C28 O29 122.2(5) . . ?
O28 C28 C27 118.3(5) . . ?
O29 C28 C27 119.6(5) . . ?
N31 C32 C33 122.1(4) . . ?
N31 C32 C38 113.8(4) . . ?
C33 C32 C38 124.2(4) . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.6(5) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
N31 C36 C35 120.0(5) . . ?
N31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N37 C38 C32 114.4(4) . . ?
N37 C38 C39 121.4(4) . . ?
C39 C38 C32 124.2(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 H41 120.7 . . ?
N37 C42 C41 122.2(4) . . ?
N37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
N43 C44 C45 121.9(4) . . ?
N43 C44 C50 114.1(4) . . ?
C45 C44 C50 123.9(4) . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(4) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
N43 C48 C47 122.4(4) . . ?
N43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N49 C50 C44 114.0(4) . . ?
N49 C50 C51 121.1(4) . . ?
C51 C50 C44 124.9(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(5) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.7(5) . . ?
C54 C53 H53 120.6 . . ?
N49 C54 C53 121.2(5) . . ?
N49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
O31 C55 C56 114.6(4) . . ?
O32 C55 O31 123.9(5) . . ?
O32 C55 C56 121.3(5) . . ?
O33 C56 C55 111.3(4) . . ?
O33 C56 H56 107.6 . . ?
O33 C56 C57 110.0(4) . . ?
C55 C56 H56 107.6 . . ?
C55 C56 C57 112.7(4) . . ?
C57 C56 H56 107.6 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
C56 C57 C58 110.5(4) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
O34 C58 O35 124.6(5) . . ?
O34 C58 C57 116.8(5) . . ?
O35 C58 C57 118.6(5) . . ?

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 O1 C25 O2 177.7(5) . . . . ?
Co1 O1 C25 C26 -1.9(6) . . . . ?
Co1 O3 C26 C25 -24.1(5) . . . . ?
Co1 O3 C26 C27 -145.0(4) . . . . ?
Co1 N1 C2 C3 -174.5(4) . . . . ?
Co1 N1 C2 C8 7.8(5) . . . . ?
Co1 N1 C6 C5 173.9(4) . . . . ?
Co1 N7 C8 C2 -2.1(4) . . . . ?
Co1 N7 C8 C9 -179.6(3) . . . . ?
Co1 N7 C12 C11 179.9(4) . . . . ?
Co1 N13 C14 C15 178.8(3) . . . . ?
Co1 N13 C14 C20 -1.9(5) . . . . ?
Co1 N13 C18 C17 -178.9(4) . . . . ?
Co1 N19 C20 C14 -1.4(5) . . . . ?
Co1 N19 C20 C21 178.3(4) . . . . ?
Co1 N19 C24 C23 -177.7(4) . . . . ?
Co31 O31 C55 O32 175.6(5) . . . . ?
Co31 O31 C55 C56 -9.2(5) . . . . ?
Co31 O33 C56 C55 -14.5(5) . . . . ?
Co31 O33 C56 C57 -140.0(3) . . . . ?
Co31 N31 C32 C33 -179.9(3) . . . . ?
Co31 N31 C32 C38 -1.3(5) . . . . ?
Co31 N31 C36 C35 180.0(4) . . . . ?
Co31 N37 C38 C32 1.2(5) . . . . ?
Co31 N37 C38 C39 -178.9(3) . . . . ?
Co31 N37 C42 C41 179.2(4) . . . . ?
Co31 N43 C44 C45 -178.2(3) . . . . ?
Co31 N43 C44 C50 3.1(4) . . . . ?
Co31 N43 C48 C47 -179.9(4) . . . . ?
Co31 N49 C50 C44 -5.3(5) . . . . ?
Co31 N49 C50 C51 177.2(3) . . . . ?
Co31 N49 C54 C53 -176.1(4) . . . . ?
Na58 O28 C28 O29 60.2(8) . . . . ?
Na58 O28 C28 C27 -118.0(5) . . . . ?
O1 Co1 O3 C26 19.7(4) . . . . ?
O1 C25 C26 O3 17.3(6) . . . . ?
O1 C25 C26 C27 137.4(5) . . . . ?
O2 C25 C26 O3 -162.4(5) . . . . ?
O2 C25 C26 C27 -42.2(8) . . . . ?
O3 Co1 O1 C25 -9.7(4) . . . . ?
O3 C26 C27 C28 -60.7(7) . . . . ?
O31 Co31 O33 C56 8.3(3) . . . . ?
O31 C55 C56 O33 15.8(6) . . . . ?
O31 C55 C56 C57 139.9(5) . . . . ?
O32 C55 C56 O33 -168.8(5) . . . . ?
O32 C55 C56 C57 -44.7(7) . . . . ?
O33 Co31 O31 C55 0.8(3) . . . . ?
O33 C56 C57 C58 -55.6(5) . . . . ?
N1 Co1 O1 C25 83.6(4) . . . . ?
N1 Co1 O3 C26 -70.9(4) . . . . ?
N1 C2 C3 C4 -0.5(7) . . . . ?
N1 C2 C8 N7 -3.6(5) . . . . ?
N1 C2 C8 C9 173.8(4) . . . . ?
N7 Co1 O1 C25 165.9(4) . . . . ?
N7 C8 C9 C10 0.1(7) . . . . ?
N13 Co1 O3 C26 -165.7(4) . . . . ?
N13 C14 C15 C16 -0.1(6) . . . . ?
N13 C14 C20 N19 2.2(5) . . . . ?
N13 C14 C20 C21 -177.5(4) . . . . ?
N19 Co1 O1 C25 -100.4(4) . . . . ?
N19 Co1 O3 C26 111.9(4) . . . . ?
N19 C20 C21 C22 -0.1(7) . . . . ?
N31 Co31 O31 C55 91.3(4) . . . . ?
N31 Co31 O33 C56 -85.9(3) . . . . ?
N31 C32 C33 C34 -0.1(7) . . . . ?
N31 C32 C38 N37 0.1(5) . . . . ?
N31 C32 C38 C39 -179.9(4) . . . . ?
N37 Co31 O33 C56 -168.3(3) . . . . ?
N37 C38 C39 C40 -0.2(7) . . . . ?
N43 Co31 O31 C55 -174.4(4) . . . . ?
N43 C44 C45 C46 -2.3(6) . . . . ?
N43 C44 C50 N49 1.4(5) . . . . ?
N43 C44 C50 C51 178.8(4) . . . . ?
N49 Co31 O31 C55 -92.5(4) . . . . ?
N49 Co31 O33 C56 96.6(3) . . . . ?
N49 C50 C51 C52 0.3(7) . . . . ?
C2 N1 C6 C5 -3.1(8) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C2 C8 C9 C10 -177.2(4) . . . . ?
C3 C2 C8 N7 178.7(4) . . . . ?
C3 C2 C8 C9 -3.9(7) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 N1 1.0(8) . . . . ?
C6 N1 C2 C3 2.8(7) . . . . ?
C6 N1 C2 C8 -174.9(4) . . . . ?
C8 N7 C12 C11 -0.8(7) . . . . ?
C8 C2 C3 C4 177.0(4) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 N7 -0.5(7) . . . . ?
C12 N7 C8 C2 178.5(4) . . . . ?
C12 N7 C8 C9 1.0(6) . . . . ?
C14 N13 C18 C17 -0.6(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C14 C20 C21 C22 179.5(4) . . . . ?
C15 C14 C20 N19 -178.6(4) . . . . ?
C15 C14 C20 C21 1.8(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 N13 0.7(8) . . . . ?
C18 N13 C14 C15 0.3(6) . . . . ?
C18 N13 C14 C20 179.5(4) . . . . ?
C20 N19 C24 C23 0.0(8) . . . . ?
C20 C14 C15 C16 -179.3(4) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 N19 -0.6(9) . . . . ?
C24 N19 C20 C14 -179.3(4) . . . . ?
C24 N19 C20 C21 0.3(7) . . . . ?
C25 C26 C27 C28 179.8(5) . . . . ?
C26 C27 C28 O28 154.1(5) . . . . ?
C26 C27 C28 O29 -24.2(8) . . . . ?
C32 N31 C36 C35 1.7(7) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C32 C38 C39 C40 179.8(4) . . . . ?
C33 C32 C38 N37 178.7(4) . . . . ?
C33 C32 C38 C39 -1.3(7) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 N31 -0.4(8) . . . . ?
C36 N31 C32 C33 -1.5(7) . . . . ?
C36 N31 C32 C38 177.2(4) . . . . ?
C38 N37 C42 C41 1.1(7) . . . . ?
C38 C32 C33 C34 -178.5(4) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C40 C41 C42 N37 -1.0(8) . . . . ?
C42 N37 C38 C32 179.5(4) . . . . ?
C42 N37 C38 C39 -0.5(6) . . . . ?
C44 N43 C48 C47 0.9(7) . . . . ?
C44 C45 C46 C47 1.5(7) . . . . ?
C44 C50 C51 C52 -176.9(4) . . . . ?
C45 C44 C50 N49 -177.3(4) . . . . ?
C45 C44 C50 C51 0.1(7) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C47 C48 N43 -1.7(8) . . . . ?
C48 N43 C44 C45 1.1(6) . . . . ?
C48 N43 C44 C50 -177.7(4) . . . . ?
C50 N49 C54 C53 2.3(7) . . . . ?
C50 C44 C45 C46 176.3(4) . . . . ?
C50 C51 C52 C53 -0.1(8) . . . . ?
C51 C52 C53 C54 1.0(8) . . . . ?
C52 C53 C54 N49 -2.1(8) . . . . ?
C54 N49 C50 C44 176.2(4) . . . . ?
C54 N49 C50 C51 -1.3(6) . . . . ?
C55 C56 C57 C58 179.6(4) . . . . ?
C56 C57 C58 O34 109.2(5) . . . . ?
C56 C57 C58 O35 -68.7(6) . . . . ?


# start Validation Reply Form
_vrf_PLAT094_ria_181008_20567_cobipy3cl3_g4_3_2 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.56 Report
RESPONSE: The maximum is close to the heavy atoms.
;
_vrf_PLAT306_ria_181008_20567_cobipy3cl3_g4_3_2 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O52 Check
RESPONSE: O52 has an elongated elliposid, placing hydrogen atoms there
is very problematic.
;
_vrf_PLAT417_ria_181008_20567_cobipy3cl3_g4_3_2 
;
PROBLEM: Short Inter D-H..H-D H50A ..H51B . 1.93 Ang.
RESPONSE: This was found to be the best refinement option.
;
_vrf_PLAT420_ria_181008_20567_cobipy3cl3_g4_3_2 
;
PROBLEM: D-H Without Acceptor O61 --H61A . Please Check
RESPONSE: Half occupied H61A points to the half occupied O58.
;
_vrf_PLAT430_ria_181008_20567_cobipy3cl3_g4_3_2 
;
PROBLEM: Short Inter D...A Contact O2 ..O52 . 2.77 Ang.
RESPONSE: See reply above, why O52 was refined without hydrogen atoms.
O43 and O46b are both half occupied, therefore no hydrogen atoms could 
be found.
;
# end Validation Reply Form 

_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 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_cpm029_20180731_d5_1
_database_code_depnum_ccdc_archive 'CCDC 1986522'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 Co N4 O4, C4 H2 O2, 4(H2 O)'
_chemical_formula_sum            'C29 H28 Co N4 O10'
_chemical_formula_weight         651.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H20 N4 O9 Co '
_chemical_oxdiff_usercomment     'Co C N O H Cl'
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                   10.11478(10)
_cell_length_b                   12.22371(13)
_cell_length_c                   12.36967(13)
_cell_angle_alpha                108.5720(9)
_cell_angle_beta                 94.8837(8)
_cell_angle_gamma                95.9772(8)
_cell_volume                     1430.47(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37962
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      78.7410
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             674
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -3 0.0315
-5 -3 4 0.0691
5 4 -4 0.0606
0 -7 6 0.0247
0 7 -6 0.0247
-2 7 1 0.0372
2 -7 -1 0.0411
0 7 0 0.0188
-6 0 0 0.0856
5 -6 1 0.0694
0 2 7 0.0395
4 -5 -2 0.0587

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.049
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
-0.0010 -5.9961 -2.9987 -0.1657 -0.4165 0.9034
-4.9990 -2.9985 3.9970 -0.1881 -0.8781 -0.2724
4.9992 3.9980 -3.9970 0.2534 0.9452 0.1762
-0.0014 -6.9982 5.9977 -0.9086 -0.4412 0.0207
0.0014 6.9982 -5.9977 0.9086 0.4412 -0.0207
-1.9981 6.9966 0.9989 0.5051 0.1958 -0.8324
1.9981 -6.9966 -0.9989 -0.5051 -0.1958 0.8324
0.0013 6.9964 -0.0001 0.4568 0.4694 -0.6733
-5.9980 0.0014 -0.0017 0.3706 -0.8349 -0.1511
4.9972 -5.9984 1.0011 -0.7757 0.2981 0.5942
0.0002 1.9970 6.9972 -0.3965 0.1670 -0.9537
3.9978 -4.9978 -1.9980 -0.4228 0.2119 0.7992

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52740
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.834
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    124.00 154.00   0.50    2.20    --  107.75  30.00  90.00   60
  2  ω    135.00 176.00   0.50    2.20    --  107.75  45.00  30.00   82
  3  ω    130.00 162.00   0.50    2.20    --  107.75  15.00 -30.00   64
  4  ω     94.00 120.00   0.50    0.55    --   50.71  57.00 -90.00   52
  5  ω     99.00 124.00   0.50    0.55    --   50.71  57.00-180.00   50
  6  ω    128.00 178.00   0.50    2.20    --  107.75  30.00-180.00  100
  7  ω    134.00 160.00   0.50    2.20    --  107.75  15.00-150.00   52
  8  ω     99.00 124.00   0.50    2.20    --  107.75 -60.00-139.27   50
  9  ω     99.00 124.00   0.50    2.20    --  107.75 -60.00 -57.65   50
 10  ω     81.00 122.00   0.50    2.20    --  107.75 -10.00 -44.56   82
 11  ω     96.00 149.00   0.50    2.20    --  107.75  15.00   0.00  106
 12  ω    116.00 142.00   0.50    2.20    --  107.75  15.00  90.00   52
 13  ω    101.00 140.00   0.50    2.20    --  107.75  15.00 150.00   78
 14  ω     83.00 109.00   0.50    2.20    --  107.75 -60.00  72.67   52
 15  ω     72.00 101.00   0.50    2.20    --  107.75 -59.00  60.39   58
 16  ω     48.00  79.00   0.50    2.20    --  107.75 -60.00  72.67   62
 17  ω     50.00  76.00   0.50    2.20    --  107.75 -59.00 105.56   52
 18  ω     54.00  83.00   0.50    2.20    --  107.75 -51.00  72.75   58
 19  ω     53.00  78.00   0.50    2.20    --  107.75 -49.00  22.53   50
 20  ω     48.00 102.00   0.50    2.20    --  107.75 -60.00  18.20  108
 21  ω     68.00 111.00   0.50    2.20    --  107.75 -60.00 -77.55   86
 22  ω     56.00 122.00   0.50    2.20    --  107.75 -60.00-153.18  132
 23  ω     62.00 106.00   0.50    2.20    --  107.75 -60.00-108.14   88
 24  ω     64.00  90.00   0.50    2.20    --  107.75 -15.00-180.00   52
 25  ω     61.00 109.00   0.50    2.20    --  107.75 -60.00-120.02   96
 26  ω     40.00  73.00   0.50    2.20    --  107.75 -45.00   0.00   66
 27  ω     43.00 101.00   0.50    2.20    --  107.75 -15.00 -60.00  116
 28  ω     49.00  74.00   0.50    2.20    --  107.75 -57.00-136.74   50
 29  ω     32.00  57.00   0.50    2.20    --  107.75 -45.00-120.00   50
 30  ω     40.00  68.00   0.50    2.20    --  107.75 -60.00-139.27   56
 31  ω     37.00  68.00   0.50    2.20    --  107.75 -47.00 -97.35   62
 32  ω     40.00 107.00   0.50    2.20    --  107.75 -60.00 -47.50  134
 33  ω     51.00 118.00   0.50    2.20    --  107.75 -60.00 -24.95  134
 34  ω     37.00 110.00   0.50    2.20    --  107.75 -60.00 130.18  146
 35  ω     73.00  99.00   0.50    2.20    --  107.75 -60.00 150.54   52
 36  ω     75.00 124.00   0.50    2.20    --  107.75  -8.00 162.50   98
 37  ω     67.00  99.00   0.50    2.20    --  107.75 -60.00 174.87   64
 38  ω     50.00  88.00   0.50    2.20    --  107.75 -54.00 129.72   76
 39  ω     35.00  69.00   0.50    2.20    --  107.75 -52.00 177.85   68
 40  ω     39.00  64.00   0.50    2.20    --  107.75 -59.00 123.59   50
 41  ω     34.00  61.00   0.50    2.20    --  107.75 -30.00 120.00   54
 42  ω     30.00  56.00   0.50    2.20    --  107.75  -8.00 162.50   52
 43  ω     29.00  59.00   0.50    2.20    --  107.75 -30.00 150.00   60
 44  ω     36.00  88.00   0.50    2.20    --  107.75 -11.00  81.15  104
 45  ω     36.00  89.00   0.50    0.55    --   50.71  58.00  85.23  106
 46  ω     35.00  89.00   0.50    0.55    --   50.71  58.00 -43.52  108
 47  ω     39.00  65.00   0.50    0.55    --   50.71  57.00-150.00   52
 48  ω     36.00  78.00   0.50    0.55    --   50.71  57.00-180.00   84
 49  ω     36.00  96.00   0.50    0.55    --   50.71  57.00-120.00  120
 50  ω     38.00  90.00   0.50    0.55    --   50.71  57.00 -90.00  104
 51  ω     32.00  63.00   0.50    2.20    --  107.75 -30.00-180.00   62
 52  ω     30.00  66.00   0.50    2.20    --  107.75 -30.00-120.00   72
 53  ω     33.00  67.00   0.50    2.20    --  107.75 -45.00 -60.00   68
 54  ω     29.00  60.00   0.50    2.20    --  107.75 -30.00 -30.00   62
 55  ω     34.00  66.00   0.50    2.20    --  107.75 -46.00  32.46   64
 56  ω     33.00  69.00   0.50    2.20    --  107.75 -30.00  60.00   72
 57  ω     32.00  65.00   0.50    0.55    --   50.71 -59.00 -57.50   66
 58  ω    -65.00  20.00   0.50    0.55    --  -50.71  57.00-180.00  170
 59  ω    -73.00 -47.00   0.50    2.20    --  -86.25  60.00-161.69   52
 60  ω    -81.00 -36.00   0.50    0.55    --  -50.71 -57.00 -30.00   90
 61  ω    -65.00 -36.00   0.50    0.55    --  -50.71 -57.00 120.00   58
 62  ω    -96.00 -49.00   0.50    0.55    --  -50.71 -38.00  30.00   94
 63  ω    -99.00 -73.00   0.50    0.55    --  -50.71 -57.00 120.00   52
 64  ω    -89.00 -63.00   0.50    2.20    --  -86.25  60.00  27.61   52
 65  ω    -72.00 -41.00   0.50    2.20    --  -86.25  60.00 132.52   62
 66  ω    -18.00   9.00   0.50    0.55    --   -2.00 -39.00 151.00   54
 67  ω    -55.00 -25.00   0.50    0.55    --   -2.00 -39.00 151.00   60
 68  ω    -43.00  15.00   0.50    0.55    --    2.00 -51.00 -74.66  116
 69  ω   -114.00 -87.00   0.50    0.55    --  -46.00 -60.00-178.62   54
 70  ω    -56.00 -30.00   0.50    0.55    --  -46.00 -60.00  29.84   52
 71  ω    -57.00 -30.00   0.50    0.55    --  -46.00 -60.00-178.62   54
 72  ω    -83.00 -31.00   0.50    0.55    --  -46.00 -57.00  57.87  104
 73  ω    -61.00 -34.00   0.50    0.55    --  -50.00 -60.00 142.32   54
 74  ω    -82.00 -35.00   0.50    0.55    --  -50.00 -58.00 -98.90   94
 75  ω    -62.00 -36.00   0.50    0.55    --  -50.71 -57.00 -60.00   52
 76  ω     -6.00  20.00   0.50    0.55    --   50.71 -57.00-120.00   52
 77  ω    -18.00   8.00   0.50    0.55    --   50.71 -57.00 120.00   52
 78  ω     28.00  66.00   0.50    0.55    --   50.71 -57.00-120.00   76
 79  ω     41.00  66.00   0.50    0.55    --   50.71 -57.00 120.00   50
 80  ω    -63.00 -38.00   0.50    0.55    --  -54.00 -59.00 105.53   50
 81  ω    -67.00 -42.00   0.50    0.55    --  -58.00 -60.00 -56.46   50
 82  ω    -70.00 -44.00   0.50    0.55    --  -58.00 -58.00   9.05   52
 83  ω    -73.00 -47.00   0.50    0.55    --  -62.00 -57.00-113.63   52
 84  ω    -73.00 -47.00   0.50    0.55    --  -62.00 -56.00-157.29   52
 85  ω   -131.00-104.00   0.50    0.55    --  -62.00 -57.00-113.63   54
 86  ω    -80.00 -47.00   0.50    0.55    --  -62.00 -57.00  62.10   66
 87  ω    -80.00 -53.00   0.50    0.55    --  -66.00 -54.00 -45.80   54
 88  ω     50.00  75.00   0.50    0.55    --   66.00  60.00 167.49   50
 89  ω   -102.00 -72.00   0.50    2.20    --  -86.25 -56.00  -4.11   60
 90  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -59.00-149.73   52
 91  ω   -143.00-117.00   0.50    2.20    --  -86.25 -58.00-103.40   52
 92  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -59.00 -72.41   52
 93  ω    -99.00 -73.00   0.50    2.20    --  -86.25 -58.00-103.40   52
 94  ω   -106.00 -71.00   0.50    2.20    --  -86.25 -59.00  65.89   70
 95  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -59.00-131.23   52
 96  ω   -144.00-116.00   0.50    2.20    --  -86.25 -59.00  65.89   56
 97  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -58.00 -88.82   52
 98  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -59.00 109.82   52
 99  ω    -96.00 -70.00   0.50    2.20    --  -86.25 -60.00 -23.54   52
100  ω    -99.00 -73.00   0.50    2.20    --  -86.25 -58.00 119.12   52
101  ω   -121.00 -72.00   0.50    2.20    --  -86.25 -60.00 164.76   98
102  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -60.00 -60.82   52
103  ω   -108.00 -72.00   0.50    2.20    --  -86.25 -60.00 -38.95   72
104  ω   -104.00 -72.00   0.50    2.20    --  -86.25 -59.00  32.84   64
105  ω   -104.00 -72.00   0.50    2.20    --  -86.25 -59.00  10.55   64
106  ω    -96.00 -70.00   0.50    2.20    --  -86.25 -60.00 -51.67   52
107  ω    -97.00 -71.00   0.50    2.20    --  -86.25 -58.00-113.41   52
108  ω    -96.00 -70.00   0.50    2.20    --  -86.25 -60.00  49.85   52
109  ω   -106.00 -70.00   0.50    2.20    --  -86.25 -60.00  19.34   72
110  ω   -107.00 -70.00   0.50    2.20    --  -86.25 -60.00  89.12   74
111  ω    -96.00 -71.00   0.50    2.20    --  -86.25 -59.00 170.83   50
112  ω    -96.00 -70.00   0.50    2.20    --  -86.25 -60.00-142.08   52
113  ω    -98.00 -72.00   0.50    2.20    --  -86.25 -55.00-169.26   52
114  ω    -98.00 -72.00   0.50    2.20    --  -86.25 -58.00 146.94   52
115  ω    -96.00 -71.00   0.50    2.20    --  -86.25 -59.00 137.98   50
116  ω   -146.00-120.00   0.50    2.20    --  -86.25 -60.00-142.08   52
117  ω    -98.00 -72.00   0.50    2.20    --  -86.25 -59.00-174.60   52
118  ω     97.00 135.00   0.50    2.20    --  107.75  45.00  30.00   76
119  ω    124.00 150.00   0.50    2.20    --  107.75  15.00-180.00   52
120  ω     45.00  93.00   0.50    2.20    --  107.75  -7.00-112.59   96
121  ω    131.00 171.00   0.50    2.20    --  107.75  30.00   0.00   80
122  ω     92.00 120.00   0.50    2.20    --  107.75  58.00 -61.53   56
123  ω     95.00 121.00   0.50    2.20    --  107.75  49.00  74.96   52
124  ω    147.00 176.00   0.50    2.20    --  107.75  45.00 120.00   58
125  ω     95.00 123.00   0.50    2.20    --  107.75  45.00 120.00   56
126  ω     92.00 131.00   0.50    2.20    --  107.75  59.00 -27.90   78
127  ω     95.00 121.00   0.50    2.20    --  107.75  45.00 -30.00   52
128  ω    143.00 168.00   0.50    2.20    --  107.75  59.00-176.09   50
129  ω    146.00 172.00   0.50    2.20    --  107.75  30.00  60.00   52
130  ω     92.00 118.00   0.50    2.20    --  107.75  59.00-176.09   52
131  ω     98.00 124.00   0.50    2.20    --  107.75  30.00  60.00   52
132  ω    146.00 171.00   0.50    2.20    --  107.75  46.00-108.00   50
133  ω     98.00 131.00   0.50    2.20    --  107.75  46.00-108.00   66
134  ω     94.00 134.00   0.50    2.20    --  107.75  45.00  90.00   80
135  ω     94.00 134.00   0.50    2.20    --  107.75  45.00 -60.00   80
136  ω     97.00 134.00   0.50    2.20    --  107.75  45.00 150.00   74
137  ω     95.00 152.00   0.50    2.20    --  107.75  45.00   0.00  114
138  ω    147.00 175.00   0.50    2.20    --  107.75  45.00-150.00   56
139  ω    100.00 126.00   0.50    2.20    --  107.75  45.00-150.00   52
140  ω     94.00 134.00   0.50    2.20    --  107.75  45.00-180.00   80
141  ω    133.00 170.00   0.50    2.20    --  107.75  15.00 -60.00   74
142  ω     97.00 122.00   0.50    2.20    --  107.75  15.00 -60.00   50
143  ω     94.00 135.00   0.50    2.20    --  107.75  45.00 -90.00   82
144  ω     94.00 132.00   0.50    2.20    --  107.75  45.00  60.00   76
145  ω    111.00 137.00   0.50    2.20    --  107.75  30.00-120.00   52
146  ω    107.00 145.00   0.50    2.20    --  107.75  30.00 150.00   76
147  ω    146.00 172.00   0.50    2.20    --  107.75  45.00-120.00   52
148  ω     94.00 127.00   0.50    2.20    --  107.75  45.00-120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617459000
_diffrn_orient_matrix_UB_12      0.0653059000
_diffrn_orient_matrix_UB_13      -0.0753010000
_diffrn_orient_matrix_UB_21      0.1392111000
_diffrn_orient_matrix_UB_22      0.0670716000
_diffrn_orient_matrix_UB_23      0.0047267000
_diffrn_orient_matrix_UB_31      0.0251973000
_diffrn_orient_matrix_UB_32      -0.0962366000
_diffrn_orient_matrix_UB_33      -0.1088380000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5667
_reflns_number_total             5771
_reflns_odcompleteness_completeness 92.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     79.66
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.3752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O42(H42A,H42B), O43(H43A)
2.b Rotating group:
 O2(H2A)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C37(H37), C38(H38), C33(H33),
  C34(H34)
;
_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 0.34856(2) 0.73202(2) 0.64222(2) 0.01583(6) Uani 1 1 d . . . . .
O1 O 0.30801(9) 0.52096(9) 0.26215(8) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.50078(9) 0.66380(8) 0.71187(8) 0.02250(19) Uani 1 1 d . . . . .
H2A H 0.4737 0.6345 0.7640 0.034 Uiso 1 1 d GR . . . .
H2B H 0.570(2) 0.7145(18) 0.7469(18) 0.049(6) Uiso 1 1 d . . . . .
O33 O 0.19729(9) 0.81113(8) 0.59567(8) 0.02265(18) Uani 1 1 d . . . . .
O34 O 0.17995(9) 0.74503(8) 0.40389(8) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.22859(10) 0.69322(9) 0.76307(9) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.24955(9) 0.56516(9) 0.54739(9) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.46550(10) 0.73906(9) 0.51128(9) 0.0190(2) Uani 1 1 d . . . . .
N4 N 0.45959(10) 0.90327(9) 0.71188(10) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.21725(15) 0.76189(13) 0.86903(12) 0.0299(3) Uani 1 1 d . . . . .
H1 H 0.2755 0.8336 0.9001 0.036 Uiso 1 1 calc R . . . .
C2 C 0.12518(16) 0.73421(15) 0.93616(14) 0.0354(3) Uani 1 1 d . . . . .
H2 H 0.1202 0.7857 1.0112 0.042 Uiso 1 1 calc R . . . .
C3 C 0.04105(15) 0.63005(16) 0.89123(14) 0.0379(4) Uani 1 1 d . . . . .
H3 H -0.0244 0.6090 0.9344 0.046 Uiso 1 1 calc R . . . .
C4 C 0.05283(14) 0.55701(14) 0.78336(13) 0.0323(3) Uani 1 1 d . . . . .
H4 H -0.0039 0.4845 0.7515 0.039 Uiso 1 1 calc R . . . .
C5 C 0.14883(12) 0.58999(11) 0.72074(11) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.16628(12) 0.51620(11) 0.60402(11) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.09979(14) 0.40303(13) 0.55368(13) 0.0325(3) Uani 1 1 d . . . . .
H7 H 0.0426 0.3694 0.5952 0.039 Uiso 1 1 calc R . . . .
C8 C 0.11789(15) 0.34055(13) 0.44324(14) 0.0352(3) Uani 1 1 d . . . . .
H8 H 0.0751 0.2625 0.4084 0.042 Uiso 1 1 calc R . . . .
C9 C 0.19871(13) 0.39208(12) 0.38336(13) 0.0278(3) Uani 1 1 d . . . . .
H9 H 0.2107 0.3511 0.3063 0.033 Uiso 1 1 calc R . . . .
C10 C 0.26225(11) 0.50545(11) 0.43847(11) 0.0202(2) Uani 1 1 d . . . . .
C11 C 0.34035(12) 0.56035(11) 0.36545(11) 0.0209(2) Uani 1 1 d . . . . .
C12 C 0.45864(12) 0.65608(11) 0.40913(11) 0.0209(2) Uani 1 1 d . . . . .
C13 C 0.55345(14) 0.65690(13) 0.33378(12) 0.0284(3) Uani 1 1 d . . . . .
H13 H 0.5464 0.5967 0.2617 0.034 Uiso 1 1 calc R . . . .
C14 C 0.65827(14) 0.74803(14) 0.36693(13) 0.0345(3) Uani 1 1 d . . . . .
H14 H 0.7264 0.7496 0.3189 0.041 Uiso 1 1 calc R . . . .
C15 C 0.66276(14) 0.83599(13) 0.46989(14) 0.0326(3) Uani 1 1 d . . . . .
H15 H 0.7329 0.8998 0.4928 0.039 Uiso 1 1 calc R . . . .
C16 C 0.56344(12) 0.83097(11) 0.54072(12) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.55444(12) 0.92554(11) 0.64825(12) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.63270(15) 1.03450(13) 0.68068(16) 0.0392(4) Uani 1 1 d . . . . .
H18 H 0.6993 1.0488 0.6353 0.047 Uiso 1 1 calc R . . . .
C19 C 0.61328(18) 1.12071(14) 0.77807(18) 0.0485(5) Uani 1 1 d . . . . .
H19 H 0.6671 1.1947 0.8013 0.058 Uiso 1 1 calc R . . . .
C20 C 0.51490(18) 1.09891(14) 0.84196(17) 0.0452(4) Uani 1 1 d . . . . .
H20 H 0.4985 1.1575 0.9093 0.054 Uiso 1 1 calc R . . . .
C21 C 0.44066(15) 0.98887(13) 0.80490(14) 0.0331(3) Uani 1 1 d . . . . .
H21 H 0.3723 0.9738 0.8485 0.040 Uiso 1 1 calc R . . . .
C35 C 0.15738(11) 0.81338(10) 0.49685(11) 0.0178(2) Uani 1 1 d . . . . .
C36 C 0.07390(11) 0.90934(10) 0.49762(11) 0.0174(2) Uani 1 1 d . . . . .
C37 C 0.05908(12) 0.99123(11) 0.60138(11) 0.0217(2) Uani 1 1 d . . . . .
H37 H 0.0996 0.9853 0.6711 0.026 Uiso 1 1 calc R . . . .
C38 C 0.01433(12) 0.91792(11) 0.39519(11) 0.0213(2) Uani 1 1 d . . . . .
H38 H 0.0239 0.8621 0.3236 0.026 Uiso 1 1 calc R . . . .
O31 O 0.70807(9) 0.81471(9) 0.81521(9) 0.0320(2) Uani 1 1 d . . . . .
O32 O 0.70765(10) 0.78707(9) 0.98566(9) 0.0321(2) Uani 1 1 d . . . . .
C31 C 0.75499(12) 0.83403(11) 0.91738(12) 0.0235(3) Uani 1 1 d . . . . .
C32 C 0.88139(12) 0.92135(11) 0.96127(11) 0.0225(3) Uani 1 1 d . . . . .
C33 C 0.93642(13) 0.95677(12) 1.07590(12) 0.0261(3) Uani 1 1 d . . . . .
H33 H 0.8930 0.9276 1.1283 0.031 Uiso 1 1 calc R . . . .
C34 C 0.94576(13) 0.96564(12) 0.88558(12) 0.0262(3) Uani 1 1 d . . . . .
H34 H 0.9087 0.9425 0.8072 0.031 Uiso 1 1 calc R . . . .
O41 O 0.50432(11) 0.59800(9) 0.90607(9) 0.0292(2) Uani 1 1 d . . . . .
H41A H 0.562(3) 0.662(2) 0.940(2) 0.070(7) Uiso 1 1 d . . . . .
H41B H 0.445(2) 0.5987(19) 0.9502(19) 0.050(6) Uiso 1 1 d . . . . .
O42 O 0.30066(10) 0.54940(10) 1.03380(9) 0.0318(2) Uani 1 1 d . . . . .
H42A H 0.2464 0.5861 1.0756 0.048 Uiso 1 1 d G . . . .
H42B H 0.3438 0.5194 1.0766 0.048 Uiso 1 1 d G . . . .
O43 O 0.11419(11) 0.67420(10) 0.16742(9) 0.0321(2) Uani 1 1 d . . . . .
H43A H 0.1307 0.6969 0.2402 0.048 Uiso 1 1 d G . . . .
H43B H 0.033(2) 0.6755(19) 0.1534(19) 0.055(6) Uiso 1 1 d . . . . .
O44 O -0.16586(11) 0.67247(12) 0.12245(10) 0.0369(2) Uani 1 1 d . . . . .
H44A H -0.207(2) 0.604(2) 0.083(2) 0.063(7) Uiso 1 1 d . . . . .
H44B H -0.199(2) 0.7117(19) 0.0880(19) 0.049(6) Uiso 1 1 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 O2 2.0754(8) . ?
Co1 O33 2.0299(8) . ?
Co1 N1 2.1384(10) . ?
Co1 N2 2.0952(10) . ?
Co1 N3 2.1033(10) . ?
Co1 N4 2.1406(11) . ?
O1 C11 1.2147(16) . ?
O2 H2A 0.8811 . ?
O2 H2B 0.87(2) . ?
O33 C35 1.2640(15) . ?
O34 C35 1.2429(16) . ?
N1 C1 1.3344(19) . ?
N1 C5 1.3462(17) . ?
N2 C6 1.3494(15) . ?
N2 C10 1.3367(17) . ?
N3 C12 1.3358(18) . ?
N3 C16 1.3500(15) . ?
N4 C17 1.3508(16) . ?
N4 C21 1.330(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3967(17) . ?
C5 C6 1.475(2) . ?
C6 C7 1.3929(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3915(18) . ?
C10 C11 1.5124(17) . ?
C11 C12 1.5128(17) . ?
C12 C13 1.3944(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3971(18) . ?
C16 C17 1.475(2) . ?
C17 C18 1.3955(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C35 C36 1.5131(16) . ?
C36 C37 1.3848(19) . ?
C36 C38 1.3955(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.3904(17) 2_576 ?
C38 C37 1.3905(17) 2_576 ?
C38 H38 0.9500 . ?
O31 C31 1.2500(16) . ?
O32 C31 1.2620(16) . ?
C31 C32 1.5156(16) . ?
C32 C33 1.3900(18) . ?
C32 C34 1.3953(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3881(18) 2_777 ?
C34 C33 1.3881(18) 2_777 ?
C34 H34 0.9500 . ?
O41 H41A 0.88(3) . ?
O41 H41B 0.84(2) . ?
O42 H42A 0.8493 . ?
O42 H42B 0.8501 . ?
O43 H43A 0.8490 . ?
O43 H43B 0.83(2) . ?
O44 H44A 0.86(3) . ?
O44 H44B 0.81(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
O2 Co1 N1 87.34(4) . . ?
O2 Co1 N2 91.80(4) . . ?
O2 Co1 N3 88.49(4) . . ?
O2 Co1 N4 90.68(4) . . ?
O33 Co1 O2 172.48(4) . . ?
O33 Co1 N1 87.73(4) . . ?
O33 Co1 N2 92.74(4) . . ?
O33 Co1 N3 97.24(4) . . ?
O33 Co1 N4 85.83(4) . . ?
N1 Co1 N4 111.37(4) . . ?
N2 Co1 N1 78.12(4) . . ?
N2 Co1 N3 93.12(4) . . ?
N2 Co1 N4 170.30(4) . . ?
N3 Co1 N1 170.17(4) . . ?
N3 Co1 N4 77.57(4) . . ?
Co1 O2 H2A 111.6 . . ?
Co1 O2 H2B 114.2(14) . . ?
H2A O2 H2B 105.0 . . ?
C35 O33 Co1 128.45(8) . . ?
C1 N1 Co1 127.80(9) . . ?
C1 N1 C5 118.09(11) . . ?
C5 N1 Co1 113.89(9) . . ?
C6 N2 Co1 115.30(9) . . ?
C10 N2 Co1 125.88(8) . . ?
C10 N2 C6 118.82(11) . . ?
C12 N3 Co1 125.51(8) . . ?
C12 N3 C16 119.11(11) . . ?
C16 N3 Co1 115.02(9) . . ?
C17 N4 Co1 114.15(9) . . ?
C21 N4 Co1 127.58(9) . . ?
C21 N4 C17 118.17(11) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.50(14) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.21(15) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.25(13) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.51(14) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.38(13) . . ?
N1 C5 C6 116.21(10) . . ?
C4 C5 C6 122.39(12) . . ?
N2 C6 C5 116.12(11) . . ?
N2 C6 C7 121.44(13) . . ?
C7 C6 C5 122.44(11) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.23(12) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.47(13) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.48(14) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.43(11) . . ?
N2 C10 C11 121.56(11) . . ?
C9 C10 C11 115.90(12) . . ?
O1 C11 C10 116.87(11) . . ?
O1 C11 C12 117.24(11) . . ?
C10 C11 C12 125.83(11) . . ?
N3 C12 C11 120.99(11) . . ?
N3 C12 C13 122.58(12) . . ?
C13 C12 C11 116.28(12) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.19(14) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.41(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.58(13) . . ?
C16 C15 H15 120.2 . . ?
N3 C16 C15 120.96(13) . . ?
N3 C16 C17 115.74(11) . . ?
C15 C16 C17 123.25(12) . . ?
N4 C17 C16 115.97(11) . . ?
N4 C17 C18 120.97(14) . . ?
C18 C17 C16 122.96(12) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(14) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.28(14) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 117.93(16) . . ?
C21 C20 H20 121.0 . . ?
N4 C21 C20 123.76(14) . . ?
N4 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
O33 C35 C36 114.14(11) . . ?
O34 C35 O33 126.02(11) . . ?
O34 C35 C36 119.84(10) . . ?
C37 C36 C35 119.42(10) . . ?
C37 C36 C38 119.64(11) . . ?
C38 C36 C35 120.92(12) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.82(11) . 2_576 ?
C38 C37 H37 119.6 2_576 . ?
C36 C38 H38 120.2 . . ?
C37 C38 C36 119.54(12) 2_576 . ?
C37 C38 H38 120.2 2_576 . ?
O31 C31 O32 126.11(12) . . ?
O31 C31 C32 116.01(11) . . ?
O32 C31 C32 117.88(11) . . ?
C33 C32 C31 121.07(12) . . ?
C33 C32 C34 119.03(11) . . ?
C34 C32 C31 119.89(11) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.54(12) 2_777 . ?
C34 C33 H33 119.7 2_777 . ?
C32 C34 H34 119.8 . . ?
C33 C34 C32 120.43(12) 2_777 . ?
C33 C34 H34 119.8 2_777 . ?
H41A O41 H41B 106(2) . . ?
H42A O42 H42B 104.5 . . ?
H43A O43 H43B 105.7 . . ?
H44A O44 H44B 101(2) . . ?

# start Validation Reply Form
_vrf_PLAT029_cpm029_20180731_d5_1 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.952 Why?
RESPONSE: The low symmetry of the space group (P-1), the used coppper
radiation and the 200K Dectris pixel detector having a gap between the two
sensors all together cause the low completness.
;
# end Validation Reply Form

_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 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_ria_181004_20567_cobipy3cl3_g3_3
_database_code_depnum_ccdc_archive 'CCDC 1986518'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Co N4 O5, 6(H2 O), O, 3(H O)'
_chemical_formula_sum            'C24 H35 Co N4 O15'
_chemical_formula_weight         678.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 N4 O9 Co'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.0119(3)
_cell_length_b                   19.0675(5)
_cell_length_c                   14.7124(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.242(3)
_cell_angle_gamma                90
_cell_volume                     3049.05(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22889
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      33.3130
_cell_measurement_theta_min      2.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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            'brownish yellow'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 27 0 0.0380
0 26 4 0.0437
4 -4 18 0.1102
5 -25 0 0.0716
-6 25 -1 0.0665
0 27 -3 0.0366
0 20 -14 0.0356
-10 -20 6 0.1261
10 21 -2 0.1344
-16 1 4 0.1568
5 -14 -17 0.0547
0 15 17 0.0722
15 3 1 0.1689
-14 -6 -4 0.1305
0 -19 -15 0.0417
0 19 14 0.0627
-9 -22 -1 0.0980
-2 16 -16 0.0427
1 -27 0 0.0380
0 5 20 0.0912

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.155
_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
-1.0141 26.9800 -0.0076 0.8548 -0.0133 -0.5302
-0.0130 25.9826 3.9903 0.7082 0.0377 -0.6845
4.0053 -3.9893 17.9905 -0.6389 0.1987 -0.6994
5.0104 -24.9765 0.0060 -0.8334 0.2715 0.4499
-6.0101 24.9752 -1.0052 0.8700 -0.3324 -0.3988
-0.0157 26.9807 -3.0063 0.9232 0.0584 -0.4170
-0.0154 19.9837 -13.9984 0.9931 0.0748 0.1748
-9.9806 -19.9972 6.0052 -0.6800 -0.6895 0.2543
9.9813 20.9971 -2.0076 0.6063 0.6806 -0.4386
-15.9888 0.9806 4.0017 0.0911 -1.0267 -0.0234
4.9990 -13.9871 -16.9881 -0.0430 0.3376 0.9280
-0.0028 14.9924 16.9866 0.0228 -0.0177 -0.9983
14.9888 3.0162 0.9947 -0.0870 0.9571 -0.2519
-13.9888 -6.0134 -3.9925 0.0616 -0.8910 0.4250
0.0056 -18.9893 -14.9865 -0.2004 0.0049 0.9962
-0.0059 18.9891 13.9870 0.2267 -0.0022 -0.9551
-8.9824 -21.9957 -0.9907 -0.5691 -0.6108 0.5717
-2.0126 15.9838 -15.9956 0.9411 -0.0545 0.3570
1.0141 -26.9800 0.0076 -0.8548 0.0133 0.5302
0.0037 4.9999 19.9879 -0.3687 -0.0444 -0.9214

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.380
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  62.00   0.50   50.00    --  -10.51  38.00  60.00  130
  2  ω    -42.00  18.00   0.50   50.00    --    9.26 -57.00  30.00  120
  3  ω    -65.00   1.00   0.50   50.00    --  -10.51 -57.00 120.00  132
  4  ω    -71.00  -2.00   0.50   50.00    --  -10.51 -38.00 -90.00  138
  5  ω    -77.00 -10.00   0.50   50.00    --  -10.51 -57.00-120.00  134
  6  ω      2.00  29.00   0.50   50.00    --    9.26  57.00  30.00   54
  7  ω     53.00  78.00   0.50   50.00    --    9.26  57.00  30.00   50
  8  ω    -82.00  -1.00   0.50   50.00    --  -10.51 -19.00 -60.00  162
  9  ω     -7.00  46.00   0.50   50.00    --  -10.51  57.00 150.00  106
 10  ω     10.00  48.00   0.50   50.00    --  -10.51  57.00-120.00   76
 11  ω     -3.00  61.00   0.50   50.00    --  -10.51  57.00-150.00  128
 12  ω    -76.00 -44.00   0.50   50.00    --  -10.51 -38.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103560000
_diffrn_orient_matrix_UB_12      0.0312844000
_diffrn_orient_matrix_UB_13      -0.0262713000
_diffrn_orient_matrix_UB_21      0.0636523000
_diffrn_orient_matrix_UB_22      0.0018986000
_diffrn_orient_matrix_UB_23      -0.0027056000
_diffrn_orient_matrix_UB_31      -0.0100446000
_diffrn_orient_matrix_UB_32      -0.0200395000
_diffrn_orient_matrix_UB_33      -0.0410820000
_diffrn_radiation_monochromator  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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4592
_reflns_number_total             5416
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         1.354
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²+7.1578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1864
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 H15A-O15
 0.86 with sigma of 0.02
 H14-O14
 0.86 with sigma of 0.02
 O16-H16
 0.86 with sigma of 0.02
 H13A-O13
 0.86 with sigma of 0.02
 H15B-O15
 0.86 with sigma of 0.02
 O14-H15B
 2.1 with sigma of 0.02
3. Others
 Fixed Sof: O2(0.5) O3(0.5) O4(0.5) O12(0.5) H17A(0.5) H17B(0.5) H13(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
4.a Free rotating group:
 O11(H11A,H11B), O17(H17A,H17B)
4.b Ternary CH refined with riding coordinates:
 C13(H13)
4.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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 0.2500 0.26707(2) 0.5000 0.02711(13) Uani 1 2 d S T P . .
O1 O 0.32334(19) 0.33901(10) 0.43933(12) 0.0410(4) Uani 1 1 d . . . . .
O2 O 0.3088(5) 0.4571(2) 0.4238(3) 0.0512(11) Uani 0.5 1 d . . . A 1
O3 O 0.4136(5) 0.4845(4) 0.3097(4) 0.0660(15) Uani 0.5 1 d . . . A 2
O4 O 0.5666(6) 0.4262(3) 0.4017(5) 0.0758(16) Uani 0.5 1 d . . . A 2
O11 O 0.2167(4) 0.5729(2) 0.2922(4) 0.1136(16) Uani 1 1 d . . . . .
H11A H 0.2787 0.5460 0.3046 0.170 Uiso 1 1 d G . . . .
H11B H 0.1750 0.5715 0.3360 0.170 Uiso 1 1 d G . . . .
O12 O 0.4708(9) 0.4732(5) 0.3092(7) 0.094(2) Uiso 0.5 1 d . . . B 1
H14 H 0.7500 0.2546(11) 0.5000 0.142 Uiso 1 2 d DRS T P . .
O13 O 0.7500 0.3480(3) 0.5000 0.110(2) Uani 1 2 d DS T P . .
H13A H 0.690(12) 0.370(8) 0.465(12) 0.37(10) Uiso 1 1 d D . . . .
O14 O 0.7500 0.2110(3) 0.5000 0.0781(12) Uani 1 2 d DS T P . .
O15 O 0.8317(3) 0.10333(17) 0.3869(2) 0.0717(8) Uani 1 1 d D . . . .
H15A H 0.807(6) 0.067(2) 0.406(4) 0.108 Uiso 1 1 d DR . . . .
H15B H 0.797(9) 0.143(3) 0.396(3) 0.21(4) Uiso 1 1 d D . . . .
O16 O 0.7500 0.0021(2) 0.5000 0.0552(8) Uani 1 2 d DS T P . .
H16 H 0.798(3) -0.0272(16) 0.531(2) 0.046(10) Uiso 1 1 d D . . . .
O17 O 0.9267(2) -0.05624(13) 0.62647(17) 0.0535(5) Uani 1 1 d . . . . .
H17A H 1.0009 -0.0639 0.6203 0.080 Uiso 0.5 1 d G . . . .
H17B H 0.9311 -0.0422 0.6817 0.080 Uiso 0.5 1 d G . . . .
N1 N 0.31974(15) 0.19654(9) 0.42674(12) 0.0252(3) Uani 1 1 d . . . . .
N7 N 0.11363(18) 0.26302(10) 0.39764(14) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.24939(18) 0.18260(11) 0.34422(14) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.2865(2) 0.13497(12) 0.28329(15) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.2363 0.1262 0.2257 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3978(2) 0.10015(13) 0.30707(18) 0.0362(5) Uani 1 1 d . . . . .
H4 H 0.4244 0.0669 0.2664 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4688(2) 0.11471(13) 0.39080(18) 0.0363(5) Uani 1 1 d . . . . .
H5 H 0.5454 0.0916 0.4085 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4280(2) 0.16327(13) 0.44884(16) 0.0325(4) Uani 1 1 d . . . . .
H6 H 0.4780 0.1734 0.5061 0.039 Uiso 1 1 calc R . . . .
C8 C 0.13222(19) 0.22079(11) 0.32778(15) 0.0274(4) Uani 1 1 d . . . . .
C9 C 0.0448(2) 0.21369(14) 0.24885(17) 0.0356(5) Uani 1 1 d . . . . .
H9 H 0.0589 0.1836 0.2002 0.043 Uiso 1 1 calc R . . . .
C10 C -0.0643(2) 0.25191(16) 0.2429(2) 0.0431(6) Uani 1 1 d . . . . .
H10 H -0.1250 0.2488 0.1894 0.052 Uiso 1 1 calc R . . . .
C11 C -0.0833(2) 0.29397(18) 0.3149(2) 0.0477(6) Uani 1 1 d . . . . .
H11 H -0.1577 0.3197 0.3119 0.057 Uiso 1 1 calc R . . . .
C12 C 0.0068(2) 0.29879(16) 0.3920(2) 0.0432(6) Uani 1 1 d . . . . .
H12 H -0.0068 0.3278 0.4420 0.052 Uiso 1 1 calc R . . . .
C13 C 0.2850(3) 0.40363(17) 0.4589(2) 0.0505(7) Uani 1 1 d . . . . .
H13 H 0.2254 0.4193 0.4041 0.061 Uiso 0.5 1 calc R . . A 2
C14 C 0.3927(9) 0.4557(4) 0.4698(5) 0.0597(18) Uani 0.5 1 d . . . A 2
H14A H 0.4505 0.4441 0.5265 0.072 Uiso 0.5 1 calc R . . A 2
H14B H 0.3607 0.5035 0.4772 0.072 Uiso 0.5 1 calc R . . A 2
C15 C 0.4639(7) 0.4552(3) 0.3865(5) 0.0526(15) Uani 0.5 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8875(19) . ?
Co1 O1 1.8876(19) 2_556 ?
Co1 N1 1.9559(18) . ?
Co1 N1 1.9559(18) 2_556 ?
Co1 N7 1.950(2) 2_556 ?
Co1 N7 1.950(2) . ?
O1 C13 1.349(4) . ?
O2 C13 1.191(5) . ?
O3 C15 1.301(10) . ?
O4 C15 1.247(10) . ?
N1 C2 1.357(3) . ?
N1 C6 1.343(3) . ?
N7 C8 1.347(3) . ?
N7 C12 1.351(3) . ?
C2 C3 1.383(3) . ?
C2 C8 1.467(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.377(4) . ?
C5 C6 1.383(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.396(4) . ?
C10 C11 1.371(5) . ?
C11 C12 1.385(4) . ?
C13 C13 1.534(6) 2_556 ?
C13 C14 1.535(9) . ?
C14 C15 1.558(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
O1 Co1 O1 86.76(12) . 2_556 ?
O1 Co1 N1 174.87(8) 2_556 . ?
O1 Co1 N1 90.19(8) 2_556 2_556 ?
O1 Co1 N1 90.19(8) . . ?
O1 Co1 N1 174.87(8) . 2_556 ?
O1 Co1 N7 93.39(8) . 2_556 ?
O1 Co1 N7 93.39(8) 2_556 . ?
O1 Co1 N7 89.91(9) . . ?
O1 Co1 N7 89.91(9) 2_556 2_556 ?
N1 Co1 N1 93.14(10) . 2_556 ?
N7 Co1 N1 82.48(8) 2_556 2_556 ?
N7 Co1 N1 94.39(8) 2_556 . ?
N7 Co1 N1 82.47(8) . . ?
N7 Co1 N1 94.39(8) . 2_556 ?
N7 Co1 N7 175.46(12) 2_556 . ?
C13 O1 Co1 112.97(17) . . ?
C2 N1 Co1 114.16(14) . . ?
C6 N1 Co1 127.08(15) . . ?
C6 N1 C2 118.74(18) . . ?
C8 N7 Co1 114.86(15) . . ?
C8 N7 C12 119.5(2) . . ?
C12 N7 Co1 125.60(19) . . ?
N1 C2 C3 121.51(19) . . ?
N1 C2 C8 114.25(18) . . ?
C3 C2 C8 124.23(19) . . ?
C2 C3 C4 119.4(2) . . ?
C5 C4 C3 118.7(2) . . ?
C4 C5 C6 119.5(2) . . ?
N1 C6 C5 122.1(2) . . ?
N7 C8 C2 114.09(19) . . ?
N7 C8 C9 121.7(2) . . ?
C9 C8 C2 124.2(2) . . ?
C8 C9 C10 118.3(2) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 119.6(2) . . ?
N7 C12 C11 121.2(3) . . ?
O1 C13 C13 112.51(16) . 2_556 ?
O1 C13 C14 110.5(4) . . ?
O2 C13 O1 126.2(3) . . ?
O2 C13 C13 121.0(2) . 2_556 ?
C13 C13 C14 113.3(4) 2_556 . ?
C13 C14 C15 113.1(5) . . ?
O3 C15 C14 118.9(7) . . ?
O4 C15 O3 126.4(6) . . ?
O4 C15 C14 114.7(7) . . ?

_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_ria_190108_21774_rudimebpy3cl3_g6_3_mo_sq
_database_code_depnum_ccdc_archive 'CCDC 1986525'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H36 N6 Ru), 2(C4 H3 O4), C4 H2 O4, 8(H2 O)'
_chemical_formula_sum            'C84 H96 N12 O20 Ru2'
_chemical_formula_weight         1795.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C42 H40 N6 O12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Ru Ru -1.2594 0.8363 '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                   10.86902(17)
_cell_length_b                   26.9994(3)
_cell_length_c                   14.8551(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9921(15)
_cell_angle_gamma                90
_cell_volume                     4229.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53753
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      35.5930
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16c (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    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 15 0.1381
-7 4 -16 0.1304
-9 -11 -13 0.1307
6 35 -5 0.0493
-6 -35 5 0.0673
-12 17 13 0.0227
12 -17 -13 0.0407
-5 -34 7 0.0745
11 4 -17 0.0627
13 13 -12 0.0370
-12 -16 12 0.0524
14 -11 -9 0.0570
7 -33 1 0.0941
14 -12 1 0.1004
-13 14 -2 0.0972
13 13 3 0.1106
1 10 19 0.1231
1 -38 -2 0.0630
-10 28 8 0.0429
-13 17 9 0.0401
-13 -8 13 0.0430

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.063
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
8.0011 1.9733 14.9774 -0.7334 0.6768 -0.1757
-7.0009 4.0197 -15.9779 0.7018 -0.6472 0.3438
-9.0016 -10.9641 -12.9777 0.7406 -0.6992 -0.0817
6.0014 34.9583 -5.0037 -0.2070 0.2087 0.9657
-6.0014 -34.9583 5.0037 0.2070 -0.2087 -0.9657
-11.9782 16.9987 12.9955 0.6774 0.7410 0.0250
11.9782 -16.9987 -12.9955 -0.6774 -0.7410 -0.0250
-5.0010 -33.9624 7.0006 0.1162 -0.1099 -0.9728
10.9826 3.9858 -16.9927 -0.4817 -0.6650 0.5314
12.9858 12.9702 -12.0004 -0.6526 -0.3416 0.6597
-11.9874 -15.9693 11.9999 0.5756 0.3075 -0.7199
13.9800 -11.0107 -9.0020 -0.8449 -0.4960 0.0536
6.9855 -32.9826 0.9961 -0.5952 -0.3382 -0.7191
13.9849 -12.0161 0.9879 -0.9872 -0.0798 -0.1673
-12.9857 14.0129 -1.9879 0.9416 0.0621 0.2427
12.9934 12.9608 2.9842 -0.8608 0.3004 0.3631
1.0115 9.9766 18.9787 -0.2952 0.9330 -0.1347
0.9880 -37.9645 -1.9950 -0.1720 -0.5341 -0.8316
-9.9796 27.9875 7.9978 0.6523 0.6600 0.3973
-12.9793 17.0031 9.0005 0.7994 0.5684 0.0947
-12.9839 -7.9756 12.9989 0.6562 0.4436 -0.5636

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.400
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  63.00   0.50   20.00    --   14.20  57.00-120.00  126
  2  ω     13.00  60.00   0.50   20.00    --   14.20  38.00-150.00   94
  3  ω    -10.00  16.00   0.50   20.00    --   14.20 -38.00   0.00   52
  4  ω      5.00  73.00   0.50   20.00    --   14.20  38.00 150.00  136
  5  ω    -65.00  -9.00   0.50   20.00    --   14.20 -19.00 -30.00  112
  6  ω    -65.00  23.00   0.50   20.00    --   14.20 -19.00  60.00  176
  7  ω     24.00  92.00   0.50   20.00    --   14.20  19.00 150.00  136
  8  ω      8.00  34.00   0.50   20.00    --   14.20  38.00-150.00   52
  9  ω    -48.00 -22.00   0.50   20.00    --   14.20 -38.00  30.00   52
 10  ω     62.00  87.00   0.50   20.00    --   14.20  57.00-120.00   50
 11  ω     58.00  90.00   0.50   20.00    --   14.20  38.00-150.00   64
 12  ω     22.00  48.00   0.50   20.00    --  -15.76  57.00  90.00   52
 13  ω    -30.00  30.00   0.50   20.00    --  -15.76  57.00 120.00  120
 14  ω    -81.00 -55.00   0.50   20.00    --  -15.76 -38.00-150.00   52
 15  ω    -30.00   2.00   0.50   20.00    --  -15.76  57.00  90.00   64
 16  ω    -28.00   0.00   0.50   20.00    --  -15.76  57.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0665850000
_diffrn_orient_matrix_UB_12      0.0035259000
_diffrn_orient_matrix_UB_13      -0.0138599000
_diffrn_orient_matrix_UB_21      0.0014520000
_diffrn_orient_matrix_UB_22      0.0118554000
_diffrn_orient_matrix_UB_23      0.0428516000
_diffrn_orient_matrix_UB_31      0.0093575000
_diffrn_orient_matrix_UB_32      0.0231872000
_diffrn_orient_matrix_UB_33      -0.0197841000
_diffrn_radiation_monochromator  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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14960
_reflns_number_total             17576
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_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 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16c (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         2.251
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         17576
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+5.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H68-O69
 1.78 with sigma of 0.005
3. Rigid body (RIGU) restrains
 O68, C66, O67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O73(H73A,H73B), O74(H74A,H74B), O75(H75A,H75B), O76(H76A,H76B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C23(H23), C25(H25),
 C26(H26), C29(H29), C31(H31), C32(H32), C43(H43), C45(H45), C46(H46), C49(H49),
  C51(H51), C52(H52), C72(H72), C64(H64), C65(H65)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
4.d Idealised tetrahedral OH refined as rotating group:
 O68(H68)
;
_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
Ru1 Ru 0.49063(2) 0.84425(2) 0.24530(2) 0.01126(3) Uani 1 1 d . . . . .
O61 O 0.52689(13) 0.76073(6) 0.67903(9) 0.0294(3) Uani 1 1 d . . . . .
O63 O 0.45656(13) 0.75256(6) 0.80741(9) 0.0284(3) Uani 1 1 d . . . . .
O69 O 0.5878(2) 0.48707(7) 0.70366(13) 0.0525(5) Uani 1 1 d D . . . .
O71 O 0.61823(19) 0.43201(6) 0.60134(14) 0.0505(5) Uani 1 1 d . . . . .
O73 O 0.49386(19) 0.85074(7) 0.86350(14) 0.0457(4) Uani 1 1 d . . . . .
H73A H 0.4850 0.8206 0.8470 0.069 Uiso 1 1 d G . . . .
H73B H 0.4307 0.8674 0.8336 0.069 Uiso 1 1 d G . . . .
O74 O 0.4786(2) 0.85892(8) 0.62592(13) 0.0474(4) Uani 1 1 d . . . . .
H74A H 0.4920 0.8287 0.6417 0.071 Uiso 1 1 d G . . . .
H74B H 0.5433 0.8742 0.6570 0.071 Uiso 1 1 d G . . . .
O75 O 0.3124(2) 0.89994(9) 0.72365(17) 0.0621(6) Uani 1 1 d . . . . .
H75A H 0.2460 0.9151 0.6952 0.093 Uiso 1 1 d G . . . .
H75B H 0.3495 0.8920 0.6816 0.093 Uiso 1 1 d G . . . .
O76 O 0.65995(18) 0.89915(7) 0.77651(14) 0.0496(5) Uani 1 1 d . . . . .
H76A H 0.7287 0.9118 0.8071 0.074 Uiso 1 1 d G . . . .
H76B H 0.6241 0.8882 0.8174 0.074 Uiso 1 1 d G . . . .
O67 O 0.4325(4) 0.56614(9) 0.8103(3) 0.1178(15) Uani 1 1 d . U . . .
O68 O 0.5513(2) 0.57749(6) 0.71518(13) 0.0466(4) Uani 1 1 d . U . . .
H68 H 0.5287 0.5488 0.6960 0.070 Uiso 1 1 calc DGR . . . .
N1 N 0.42377(11) 0.78971(4) 0.31774(8) 0.01255(19) Uani 1 1 d . . . . .
N7 N 0.63002(11) 0.84211(4) 0.36705(8) 0.01290(19) Uani 1 1 d . . . . .
N21 N 0.42141(12) 0.90326(5) 0.30565(8) 0.0148(2) Uani 1 1 d . . . . .
N27 N 0.56079(12) 0.90336(5) 0.18524(8) 0.0146(2) Uani 1 1 d . . . . .
N41 N 0.34999(11) 0.84155(4) 0.12412(8) 0.01275(19) Uani 1 1 d . . . . .
N47 N 0.55749(11) 0.78980(4) 0.17261(8) 0.01229(19) Uani 1 1 d . . . . .
C2 C 0.49270(13) 0.78128(5) 0.40623(9) 0.0134(2) Uani 1 1 d . . . . .
C3 C 0.45611(14) 0.74611(5) 0.46311(10) 0.0162(2) Uani 1 1 d . . . . .
H3 H 0.5048 0.7417 0.5249 0.019 Uiso 1 1 calc R . . . .
C4 C 0.34820(14) 0.71729(5) 0.42971(10) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.27998(14) 0.72552(6) 0.33861(10) 0.0173(2) Uani 1 1 d . . . . .
H5 H 0.2068 0.7063 0.3128 0.021 Uiso 1 1 calc R . . . .
C6 C 0.31933(13) 0.76185(5) 0.28589(10) 0.0156(2) Uani 1 1 d . . . . .
H6 H 0.2705 0.7674 0.2245 0.019 Uiso 1 1 calc R . . . .
C8 C 0.60747(13) 0.81193(5) 0.43487(9) 0.0133(2) Uani 1 1 d . . . . .
C9 C 0.68709(14) 0.81121(6) 0.52378(10) 0.0165(2) Uani 1 1 d . . . . .
H9 H 0.6690 0.7897 0.5696 0.020 Uiso 1 1 calc R . . . .
C10 C 0.79334(14) 0.84193(6) 0.54564(10) 0.0167(2) Uani 1 1 d . . . . .
C11 C 0.81625(14) 0.87191(6) 0.47520(11) 0.0185(3) Uani 1 1 d . . . . .
H11 H 0.8889 0.8927 0.4868 0.022 Uiso 1 1 calc R . . . .
C12 C 0.73315(14) 0.87147(6) 0.38812(10) 0.0166(2) Uani 1 1 d . . . . .
H12 H 0.7497 0.8927 0.3415 0.020 Uiso 1 1 calc R . . . .
C13 C 0.30799(17) 0.67852(6) 0.48909(12) 0.0228(3) Uani 1 1 d . . . . .
H13A H 0.3510 0.6472 0.4829 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.2160 0.6738 0.4691 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.3307 0.6892 0.5541 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.87681(16) 0.84383(7) 0.64243(11) 0.0237(3) Uani 1 1 d . . . . .
H14A H 0.8298 0.8587 0.6842 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.9521 0.8639 0.6428 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.9029 0.8102 0.6634 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.45527(15) 0.94900(5) 0.28199(10) 0.0173(2) Uani 1 1 d . . . . .
C23 C 0.42203(19) 0.99178(6) 0.32232(13) 0.0256(3) Uani 1 1 d . . . . .
H23 H 0.4465 1.0233 0.3039 0.031 Uiso 1 1 calc R . . . .
C24 C 0.35266(19) 0.98853(7) 0.38993(13) 0.0274(3) Uani 1 1 d . . . . .
C25 C 0.31929(19) 0.94165(7) 0.41392(13) 0.0268(3) Uani 1 1 d . . . . .
H25 H 0.2725 0.9379 0.4599 0.032 Uiso 1 1 calc R . . . .
C26 C 0.35422(17) 0.90033(6) 0.37088(12) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.3299 0.8686 0.3880 0.026 Uiso 1 1 calc R . . . .
C28 C 0.53005(15) 0.94917(5) 0.21107(10) 0.0169(2) Uani 1 1 d . . . . .
C29 C 0.56697(18) 0.99204(6) 0.17292(12) 0.0238(3) Uani 1 1 d . . . . .
H29 H 0.5442 1.0235 0.1925 0.029 Uiso 1 1 calc R . . . .
C30 C 0.63735(18) 0.98905(6) 0.10600(13) 0.0249(3) Uani 1 1 d . . . . .
C31 C 0.66742(18) 0.94186(7) 0.07975(13) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.7148 0.9381 0.0341 0.030 Uiso 1 1 calc R . . . .
C32 C 0.62828(16) 0.90050(6) 0.12017(11) 0.0208(3) Uani 1 1 d . . . . .
H32 H 0.6498 0.8687 0.1013 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3151(3) 1.03444(8) 0.43409(18) 0.0432(6) Uani 1 1 d . . . . .
H33A H 0.3835 1.0589 0.4423 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.2999 1.0260 0.4946 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.2376 1.0483 0.3941 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.6799(2) 1.03500(8) 0.06518(17) 0.0376(5) Uani 1 1 d . . . . .
H34A H 0.6155 1.0609 0.0605 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.6917 1.0276 0.0032 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.7602 1.0465 0.1051 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.37191(13) 0.81117(5) 0.05654(9) 0.0135(2) Uani 1 1 d . . . . .
C43 C 0.29104(14) 0.80989(6) -0.03179(10) 0.0166(2) Uani 1 1 d . . . . .
H43 H 0.3084 0.7882 -0.0775 0.020 Uiso 1 1 calc R . . . .
C44 C 0.18449(14) 0.84052(6) -0.05331(10) 0.0170(2) Uani 1 1 d . . . . .
C45 C 0.16118(14) 0.87029(6) 0.01742(11) 0.0184(3) Uani 1 1 d . . . . .
H45 H 0.0878 0.8907 0.0063 0.022 Uiso 1 1 calc R . . . .
C46 C 0.24515(14) 0.87011(6) 0.10404(10) 0.0168(2) Uani 1 1 d . . . . .
H46 H 0.2281 0.8909 0.1511 0.020 Uiso 1 1 calc R . . . .
C48 C 0.48744(13) 0.78078(5) 0.08473(9) 0.0130(2) Uani 1 1 d . . . . .
C49 C 0.52362(14) 0.74551(5) 0.02813(10) 0.0160(2) Uani 1 1 d . . . . .
H49 H 0.4743 0.7407 -0.0334 0.019 Uiso 1 1 calc R . . . .
C50 C 0.63239(14) 0.71703(6) 0.06153(10) 0.0167(2) Uani 1 1 d . . . . .
C51 C 0.70224(14) 0.72615(6) 0.15182(10) 0.0176(2) Uani 1 1 d . . . . .
H51 H 0.7763 0.7073 0.1774 0.021 Uiso 1 1 calc R . . . .
C52 C 0.66320(13) 0.76273(5) 0.20412(10) 0.0159(2) Uani 1 1 d . . . . .
H52 H 0.7132 0.7690 0.2649 0.019 Uiso 1 1 calc R . . . .
C53 C 0.10061(16) 0.84252(7) -0.14988(11) 0.0237(3) Uani 1 1 d . . . . .
H53A H 0.1475 0.8573 -0.1919 0.036 Uiso 1 1 calc GR . . . .
H53B H 0.0256 0.8627 -0.1500 0.036 Uiso 1 1 calc GR . . . .
H53C H 0.0740 0.8089 -0.1708 0.036 Uiso 1 1 calc GR . . . .
C54 C 0.67231(17) 0.67798(7) 0.00238(12) 0.0257(3) Uani 1 1 d . . . . .
H54A H 0.6267 0.6471 0.0070 0.039 Uiso 1 1 calc GR . . . .
H54B H 0.7638 0.6723 0.0239 0.039 Uiso 1 1 calc GR . . . .
H54C H 0.6525 0.6891 -0.0623 0.039 Uiso 1 1 calc GR . . . .
C62 C 0.49571(15) 0.73587(7) 0.74114(11) 0.0232(3) Uani 1 1 d . . . . .
C70 C 0.5767(2) 0.47197(8) 0.62118(17) 0.0366(4) Uani 1 1 d . . . . .
C72 C 0.50597(19) 0.50517(8) 0.54369(16) 0.0334(4) Uani 1 1 d . . . . .
H72 H 0.4687 0.5348 0.5594 0.040 Uiso 1 1 calc R . . . .
C64 C 0.51336(19) 0.68027(8) 0.72933(14) 0.0323(4) Uani 1 1 d . . . . .
H64 H 0.5562 0.6693 0.6843 0.039 Uiso 1 1 calc R . . . .
C65 C 0.4721(2) 0.64801(9) 0.77827(18) 0.0408(5) Uani 1 1 d . . . . .
H65 H 0.4311 0.6599 0.8237 0.049 Uiso 1 1 calc R . . . .
C66 C 0.4838(3) 0.59214(9) 0.7693(2) 0.0456(6) Uani 1 1 d . 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
Ru1 N1 2.0573(12) . ?
Ru1 N7 2.0603(12) . ?
Ru1 N21 2.0577(12) . ?
Ru1 N27 2.0623(12) . ?
Ru1 N41 2.0619(12) . ?
Ru1 N47 2.0579(12) . ?
O61 C62 1.252(2) . ?
O63 C62 1.247(2) . ?
O69 C70 1.269(3) . ?
O71 C70 1.232(3) . ?
O67 C66 1.158(4) . ?
O68 C66 1.275(3) . ?
N1 C2 1.3657(17) . ?
N1 C6 1.3486(18) . ?
N7 C8 1.3632(18) . ?
N7 C12 1.3466(18) . ?
N21 C22 1.3589(19) . ?
N21 C26 1.3495(19) . ?
N27 C28 1.3605(19) . ?
N27 C32 1.3496(19) . ?
N41 C42 1.3615(18) . ?
N41 C46 1.3481(18) . ?
N47 C48 1.3648(17) . ?
N47 C52 1.3466(18) . ?
C2 C3 1.3915(19) . ?
C2 C8 1.4716(19) . ?
C3 C4 1.395(2) . ?
C4 C5 1.395(2) . ?
C4 C13 1.501(2) . ?
C5 C6 1.386(2) . ?
C8 C9 1.3931(19) . ?
C9 C10 1.395(2) . ?
C10 C11 1.392(2) . ?
C10 C14 1.504(2) . ?
C11 C12 1.387(2) . ?
C22 C23 1.389(2) . ?
C22 C28 1.478(2) . ?
C23 C24 1.397(2) . ?
C24 C25 1.387(3) . ?
C24 C33 1.504(3) . ?
C25 C26 1.384(2) . ?
C28 C29 1.390(2) . ?
C29 C30 1.396(2) . ?
C30 C31 1.394(2) . ?
C30 C34 1.502(2) . ?
C31 C32 1.383(2) . ?
C42 C43 1.3920(19) . ?
C42 C48 1.4733(19) . ?
C43 C44 1.396(2) . ?
C44 C45 1.394(2) . ?
C44 C53 1.503(2) . ?
C45 C46 1.386(2) . ?
C48 C49 1.3887(19) . ?
C49 C50 1.397(2) . ?
C50 C51 1.394(2) . ?
C50 C54 1.502(2) . ?
C51 C52 1.385(2) . ?
C62 C64 1.529(3) . ?
C70 C72 1.514(3) . ?
C72 C72 1.303(4) 3_666 ?
C64 C65 1.283(3) . ?
C65 C66 1.522(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N7 78.38(5) . . ?
N1 Ru1 N21 96.53(5) . . ?
N1 Ru1 N27 173.96(5) . . ?
N1 Ru1 N41 98.65(5) . . ?
N1 Ru1 N47 88.71(5) . . ?
N7 Ru1 N27 97.53(5) . . ?
N7 Ru1 N41 176.34(5) . . ?
N21 Ru1 N7 84.72(5) . . ?
N21 Ru1 N27 78.56(5) . . ?
N21 Ru1 N41 97.80(5) . . ?
N21 Ru1 N47 173.95(5) . . ?
N41 Ru1 N27 85.60(5) . . ?
N47 Ru1 N7 99.36(5) . . ?
N47 Ru1 N27 96.39(5) . . ?
N47 Ru1 N41 78.35(5) . . ?
C2 N1 Ru1 116.23(9) . . ?
C6 N1 Ru1 126.13(9) . . ?
C6 N1 C2 117.64(12) . . ?
C8 N7 Ru1 116.11(9) . . ?
C12 N7 Ru1 125.56(10) . . ?
C12 N7 C8 117.93(12) . . ?
C22 N21 Ru1 116.14(9) . . ?
C26 N21 Ru1 125.86(10) . . ?
C26 N21 C22 117.80(13) . . ?
C28 N27 Ru1 116.10(9) . . ?
C32 N27 Ru1 125.98(10) . . ?
C32 N27 C28 117.83(13) . . ?
C42 N41 Ru1 116.11(9) . . ?
C46 N41 Ru1 125.56(10) . . ?
C46 N41 C42 118.08(12) . . ?
C48 N47 Ru1 116.31(9) . . ?
C52 N47 Ru1 125.82(9) . . ?
C52 N47 C48 117.87(12) . . ?
N1 C2 C3 121.83(13) . . ?
N1 C2 C8 114.45(12) . . ?
C3 C2 C8 123.71(12) . . ?
C2 C3 C4 120.25(13) . . ?
C3 C4 C13 121.29(13) . . ?
C5 C4 C3 117.41(13) . . ?
C5 C4 C13 121.30(14) . . ?
C6 C5 C4 119.79(13) . . ?
N1 C6 C5 123.04(13) . . ?
N7 C8 C2 114.44(12) . . ?
N7 C8 C9 121.84(13) . . ?
C9 C8 C2 123.71(12) . . ?
C8 C9 C10 120.12(13) . . ?
C9 C10 C14 121.12(14) . . ?
C11 C10 C9 117.34(13) . . ?
C11 C10 C14 121.50(14) . . ?
C12 C11 C10 120.09(14) . . ?
N7 C12 C11 122.65(14) . . ?
N21 C22 C23 121.96(14) . . ?
N21 C22 C28 114.66(12) . . ?
C23 C22 C28 123.38(14) . . ?
C22 C23 C24 120.00(16) . . ?
C23 C24 C33 120.81(17) . . ?
C25 C24 C23 117.53(15) . . ?
C25 C24 C33 121.65(17) . . ?
C26 C25 C24 119.94(15) . . ?
N21 C26 C25 122.76(15) . . ?
N27 C28 C22 114.39(12) . . ?
N27 C28 C29 121.82(14) . . ?
C29 C28 C22 123.79(14) . . ?
C28 C29 C30 120.29(15) . . ?
C29 C30 C34 121.00(17) . . ?
C31 C30 C29 117.26(15) . . ?
C31 C30 C34 121.74(16) . . ?
C32 C31 C30 119.93(15) . . ?
N27 C32 C31 122.86(15) . . ?
N41 C42 C43 121.78(13) . . ?
N41 C42 C48 114.52(12) . . ?
C43 C42 C48 123.69(13) . . ?
C42 C43 C44 120.08(13) . . ?
C43 C44 C53 121.21(14) . . ?
C45 C44 C43 117.44(13) . . ?
C45 C44 C53 121.32(14) . . ?
C46 C45 C44 119.93(13) . . ?
N41 C46 C45 122.62(14) . . ?
N47 C48 C42 114.37(12) . . ?
N47 C48 C49 121.83(12) . . ?
C49 C48 C42 123.81(12) . . ?
C48 C49 C50 120.11(13) . . ?
C49 C50 C54 121.20(14) . . ?
C51 C50 C49 117.50(13) . . ?
C51 C50 C54 121.30(14) . . ?
C52 C51 C50 119.74(13) . . ?
N47 C52 C51 122.92(13) . . ?
O61 C62 C64 112.20(16) . . ?
O63 C62 O61 126.36(18) . . ?
O63 C62 C64 121.43(17) . . ?
O69 C70 C72 117.15(19) . . ?
O71 C70 O69 123.9(2) . . ?
O71 C70 C72 119.0(2) . . ?
C72 C72 C70 122.7(2) 3_666 . ?
C65 C64 C62 122.1(2) . . ?
C64 C65 C66 125.1(2) . . ?
O67 C66 O68 124.6(2) . . ?
O67 C66 C65 119.6(2) . . ?
O68 C66 C65 115.8(2) . . ?

# start Validation Reply Form
_vrf_PLAT112_ria_190108_21774_rudimebpy3cl3_g6_3_mo_sq 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem C 91 %Fit  
RESPONSE: The data integration software CrysalisPro does not
suggest any higher symmetry.
;
_vrf_PLAT420_ria_190108_21774_rudimebpy3cl3_g6_3_mo_sq 
;
PROBLEM: D-H Without Acceptor O75--H75A Please Check 
RESPONSE: There is no free hydrogen bond acceptor near O75.
;
# end Validation Reply Form

_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 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.900
####################################################################### 
# 
# 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_cpm020_bs20180619_g2_2_mo
_database_code_depnum_ccdc_archive 'CCDC 1986519'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 Co N4 O5, 2(H2 O), 0.25(O)'
_chemical_formula_sum            'C25 H20 Co N4 O7.25'
_chemical_formula_weight         551.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H20 Co N4 O7.5'
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      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                   9.89915(12)
_cell_length_b                   14.63676(17)
_cell_length_c                   16.3365(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9811(13)
_cell_angle_gamma                90
_cell_volume                     2275.53(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48612
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      35.3270
_cell_measurement_theta_min      2.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 3 0.0682
-13 0 -1 0.0864
-5 19 8 0.0723
-4 -17 -8 0.0473
0 3 -22 0.0732
3 1 20 0.0592
-2 -7 21 0.0749
-4 8 21 0.0676
-7 2 22 0.0887
5 16 9 0.0911
-2 11 19 0.0639
-9 13 13 0.0745
13 0 -12 0.0865
2 -19 -10 0.0770
12 -10 -5 0.0879
-5 19 4 0.0782
14 0 -5 0.0768
4 -6 -22 0.0789

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.143
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
13.0000 -0.0000 3.0000 -0.5244 -0.5854 -0.6413
-13.0000 0.0000 -1.0000 0.5595 0.5028 0.6315
-5.0000 19.0000 8.0000 0.8795 0.1497 -0.4974
-4.0000 -17.0000 -8.0000 -0.4256 0.2017 0.8576
-0.0000 3.0000 -21.9999 -0.3041 0.9569 -0.0024
3.0000 1.0000 19.9999 0.2448 -0.9170 -0.2796
-2.0000 -7.0000 20.9999 0.2665 -0.9083 0.2509
-4.0000 8.0000 20.9999 0.7636 -0.5983 -0.2047
-7.0000 2.0000 21.9999 0.7510 -0.6287 0.1558
5.0000 16.0000 9.0000 0.3715 -0.2944 -0.8739
-2.0000 11.0000 18.9999 0.7215 -0.5389 -0.4016
-9.0000 13.0000 13.0000 0.9814 -0.0106 -0.1084
13.0000 -0.0000 -11.9999 -0.7875 0.0344 -0.5677
2.0000 -19.0000 -10.0000 -0.7815 0.0395 0.6518
12.0000 -10.0000 -5.0000 -0.8926 -0.3787 -0.1859
-5.0000 19.0000 4.0000 0.8094 0.3149 -0.4777
14.0000 -0.0000 -5.0000 -0.7091 -0.2904 -0.6502
4.0000 -6.0000 -21.9999 -0.7267 0.6715 0.1360

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.279
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  55.00   0.50   30.00    --   15.05  19.00 -30.00   54
  2  ω     66.00  92.00   0.50   30.00    --   15.05  19.00 -30.00   52
  3  ω     59.00  91.00   0.50   30.00    --   15.05  38.00-150.00   64
  4  ω     25.00  51.00   0.50   30.00    --  -16.61  38.00 -90.00   52
  5  ω      9.00  34.00   0.50   30.00    --   15.05  38.00-150.00   50
  6  ω    -29.00  10.00   0.50   30.00    --  -16.61  38.00 -90.00   78
  7  ω    -65.00  28.00   0.50   30.00    --   15.05 -19.00 -30.00  186
  8  ω    -58.00  28.00   0.50   30.00    --   15.05 -57.00  60.00  172
  9  ω      5.00  30.00   0.50   30.00    --   15.05 -57.00  60.00   50
 10  ω    -65.00   2.00   0.50   30.00    --   15.05 -19.00 150.00  134
 11  ω    -45.00 -19.00   0.50   30.00    --   15.05 -38.00  90.00   52
 12  ω    -61.00 -35.00   0.50   30.00    --   15.05 -38.00-150.00   52
 13  ω     24.00  64.00   0.50   30.00    --   15.05  19.00 -60.00   80
 14  ω     -9.00  35.00   0.50   30.00    --  -16.61  57.00 -90.00   88
 15  ω     29.00  61.00   0.50   30.00    --  -16.61  38.00-180.00   64
 16  ω    -30.00  19.00   0.50   30.00    --  -16.61  38.00-180.00   98
 17  ω    -31.00  56.00   0.50   30.00    --  -16.61  57.00-150.00  174
 18  ω      0.00  36.00   0.50   30.00    --   15.05  57.00   0.00   72
 19  ω      0.00  88.00   0.50   30.00    --   15.05  57.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0443883000
_diffrn_orient_matrix_UB_12      0.0272271000
_diffrn_orient_matrix_UB_13      0.0175366000
_diffrn_orient_matrix_UB_21      -0.0354977000
_diffrn_orient_matrix_UB_22      0.0159344000
_diffrn_orient_matrix_UB_23      -0.0413228000
_diffrn_orient_matrix_UB_31      -0.0481995000
_diffrn_orient_matrix_UB_32      -0.0367950000
_diffrn_orient_matrix_UB_33      -0.0049094000
_diffrn_radiation_monochromator  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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8924
_reflns_number_total             9547
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.356
_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)+(0.0086P)²+3.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O37(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33)
;
_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 0.30356(3) 0.76495(2) -0.10537(2) 0.01919(6) Uani 1 1 d . . . . .
O1 O 0.5845(2) 0.7133(2) 0.16192(12) 0.0550(7) Uani 1 1 d . . . . .
O31 O 0.48932(15) 0.76236(14) -0.14134(10) 0.0286(4) Uani 1 1 d . . . . .
O32 O 0.63953(16) 0.75825(14) -0.01106(10) 0.0301(4) Uani 1 1 d . . . . .
O33 O 1.10505(14) 0.76757(12) -0.07848(9) 0.0217(3) Uani 1 1 d . . . . .
O34 O 0.95715(15) 0.78592(12) -0.20832(9) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.22444(18) 0.66007(13) -0.19601(14) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.34745(19) 0.64527(15) -0.03015(13) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.36805(17) 0.85003(15) 0.00265(11) 0.0251(4) Uani 1 1 d . . . . .
N4 N 0.26251(18) 0.89786(13) -0.15914(12) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.1680(2) 0.67042(18) -0.27950(16) 0.0300(5) Uani 1 1 d . . . . .
H1 H 0.1644 0.7288 -0.3024 0.036 Uiso 1 1 calc R . . . .
C2 C 0.1143(3) 0.5980(2) -0.3342(2) 0.0401(6) Uani 1 1 d . . . . .
H2 H 0.0756 0.6079 -0.3921 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1198(3) 0.5119(2) -0.3005(2) 0.0476(8) Uani 1 1 d . . . . .
H3 H 0.0850 0.4624 -0.3356 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1767(3) 0.4992(2) -0.2148(2) 0.0431(7) Uani 1 1 d . . . . .
H4 H 0.1812 0.4410 -0.1913 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2283(2) 0.57516(18) -0.16300(19) 0.0315(5) Uani 1 1 d . . . . .
C6 C 0.2925(2) 0.56814(18) -0.06994(19) 0.0329(5) Uani 1 1 d . . . . .
C7 C 0.2981(3) 0.4850(2) -0.0259(2) 0.0470(8) Uani 1 1 d . . . . .
H7 H 0.2571 0.4325 -0.0540 0.056 Uiso 1 1 calc R . . . .
C8 C 0.3654(4) 0.4836(3) 0.0594(3) 0.0549(10) Uani 1 1 d . . . . .
H8 H 0.3694 0.4296 0.0899 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4266(3) 0.5606(3) 0.0998(2) 0.0484(8) Uani 1 1 d . . . . .
H9 H 0.4751 0.5593 0.1573 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4149(2) 0.6419(2) 0.05297(17) 0.0359(6) Uani 1 1 d . . . . .
C11 C 0.4833(2) 0.7253(3) 0.10029(15) 0.0397(7) Uani 1 1 d . . . . .
C12 C 0.4296(2) 0.8213(2) 0.08279(14) 0.0336(6) Uani 1 1 d . . . . .
C13 C 0.4523(3) 0.8797(3) 0.15214(17) 0.0436(8) Uani 1 1 d . . . . .
H13 H 0.4928 0.8583 0.2070 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4139(3) 0.9696(3) 0.13836(19) 0.0500(9) Uani 1 1 d . . . . .
H14 H 0.4282 1.0097 0.1841 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3537(3) 1.0010(2) 0.05607(19) 0.0404(7) Uani 1 1 d . . . . .
H15 H 0.3285 1.0620 0.0458 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3320(2) 0.93822(19) -0.01107(15) 0.0282(5) Uani 1 1 d . . . . .
C17 C 0.2745(2) 0.96587(16) -0.10162(15) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.2423(3) 1.05570(18) -0.1260(2) 0.0356(5) Uani 1 1 d . . . . .
H18 H 0.2502 1.1012 -0.0852 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1982(3) 1.0769(2) -0.2119(2) 0.0408(6) Uani 1 1 d . . . . .
H19 H 0.1756 1.1367 -0.2295 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1883(3) 1.0083(2) -0.27104(19) 0.0370(6) Uani 1 1 d . . . . .
H20 H 0.1600 1.0209 -0.3291 0.044 Uiso 1 1 calc R . . . .
C21 C 0.2215(3) 0.91990(18) -0.24168(15) 0.0295(4) Uani 1 1 d . . . . .
H21 H 0.2149 0.8736 -0.2815 0.035 Uiso 1 1 calc R . . . .
C31 C 0.61202(19) 0.76211(16) -0.09046(13) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.72917(18) 0.76913(15) -0.13240(12) 0.0194(3) Uani 1 1 d . . . . .
H32 H 0.7059 0.7736 -0.1914 0.023 Uiso 1 1 calc R . . . .
C33 C 0.86389(18) 0.76927(16) -0.08946(12) 0.0208(3) Uani 1 1 d . . . . .
H33 H 0.8866 0.7657 -0.0304 0.025 Uiso 1 1 calc R . . . .
C34 C 0.98253(18) 0.77491(12) -0.13054(12) 0.0152(3) Uani 1 1 d . . . . .
O35 O 1.1153(3) 0.6632(2) 0.06845(14) 0.0563(8) Uani 1 1 d . . . . .
H35A H 1.112(4) 0.698(3) 0.025(3) 0.056(12) Uiso 1 1 d . . . . .
H35B H 1.037(5) 0.672(3) 0.077(3) 0.078(15) Uiso 1 1 d . . . . .
O36 O 0.87816(19) 0.70932(16) 0.11645(12) 0.0342(4) Uani 1 1 d . . . . .
H36A H 0.880(4) 0.714(2) 0.164(2) 0.041(10) Uiso 1 1 d . . . . .
H36B H 0.807(4) 0.731(3) 0.087(2) 0.043(10) Uiso 1 1 d . . . . .
O37 O 0.9759(11) 0.5339(8) -0.0431(7) 0.063(3) Uani 0.25 1 d . . P . .


_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 O31 2.0792(15) . ?
Co1 O33 2.1287(14) 1_455 ?
Co1 N1 2.127(2) . ?
Co1 N2 2.115(2) . ?
Co1 N3 2.1099(19) . ?
Co1 N4 2.127(2) . ?
O1 C11 1.222(3) . ?
O31 C31 1.269(2) . ?
O32 C31 1.251(2) . ?
O33 Co1 2.1287(14) 1_655 ?
O33 C34 1.280(2) . ?
O34 C34 1.236(2) . ?
N1 C1 1.333(3) . ?
N1 C5 1.351(3) . ?
N2 C6 1.341(4) . ?
N2 C10 1.339(3) . ?
N3 C12 1.350(3) . ?
N3 C16 1.341(3) . ?
N4 C17 1.351(3) . ?
N4 C21 1.336(3) . ?
C1 C2 1.393(4) . ?
C2 C3 1.370(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.406(4) . ?
C5 C6 1.481(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.369(5) . ?
C8 C9 1.361(6) . ?
C9 C10 1.403(4) . ?
C10 C11 1.503(5) . ?
C11 C12 1.501(5) . ?
C12 C13 1.388(4) . ?
C13 C14 1.371(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.401(3) . ?
C16 C17 1.487(3) . ?
C17 C18 1.385(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.388(4) . ?
C31 C32 1.504(3) . ?
C32 C33 1.325(2) . ?
C33 C34 1.507(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
O31 Co1 O33 175.68(6) . 1_455 ?
O31 Co1 N1 88.56(7) . . ?
O31 Co1 N2 95.33(7) . . ?
O31 Co1 N3 99.19(7) . . ?
O31 Co1 N4 89.04(7) . . ?
N1 Co1 O33 88.44(7) . 1_455 ?
N1 Co1 N4 112.38(8) . . ?
N2 Co1 O33 87.06(6) . 1_455 ?
N2 Co1 N1 77.53(9) . . ?
N2 Co1 N4 169.34(8) . . ?
N3 Co1 O33 84.30(6) . 1_455 ?
N3 Co1 N1 167.65(8) . . ?
N3 Co1 N2 92.09(9) . . ?
N3 Co1 N4 77.58(8) . . ?
N4 Co1 O33 89.23(7) . 1_455 ?
C31 O31 Co1 125.21(13) . . ?
C34 O33 Co1 128.62(12) . 1_655 ?
C1 N1 Co1 126.92(17) . . ?
C1 N1 C5 118.1(2) . . ?
C5 N1 Co1 114.92(18) . . ?
C6 N2 Co1 115.13(17) . . ?
C10 N2 Co1 125.8(2) . . ?
C10 N2 C6 118.9(2) . . ?
C12 N3 Co1 125.4(2) . . ?
C16 N3 Co1 115.01(15) . . ?
C16 N3 C12 119.4(2) . . ?
C17 N4 Co1 114.60(15) . . ?
C21 N4 Co1 127.44(17) . . ?
C21 N4 C17 117.9(2) . . ?
N1 C1 C2 123.2(3) . . ?
C3 C2 C1 118.4(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 119.1(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C5 116.2(2) . . ?
N2 C6 C7 121.8(3) . . ?
C7 C6 C5 122.0(3) . . ?
C8 C7 C6 118.3(3) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C9 C10 118.6(3) . . ?
N2 C10 C9 121.9(3) . . ?
N2 C10 C11 121.3(2) . . ?
C9 C10 C11 116.8(3) . . ?
O1 C11 C10 117.3(3) . . ?
O1 C11 C12 117.3(3) . . ?
C12 C11 C10 125.2(2) . . ?
N3 C12 C11 121.2(2) . . ?
N3 C12 C13 121.8(3) . . ?
C13 C12 C11 116.9(2) . . ?
C14 C13 C12 118.9(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C15 C16 118.2(3) . . ?
N3 C16 C15 121.6(3) . . ?
N3 C16 C17 116.1(2) . . ?
C15 C16 C17 122.3(3) . . ?
N4 C17 C16 115.3(2) . . ?
N4 C17 C18 122.0(2) . . ?
C18 C17 C16 122.6(2) . . ?
C17 C18 C19 119.1(3) . . ?
C20 C19 C18 119.3(3) . . ?
C19 C20 C21 118.2(3) . . ?
N4 C21 C20 123.4(2) . . ?
O31 C31 C32 114.87(17) . . ?
O32 C31 O31 125.10(18) . . ?
O32 C31 C32 120.02(17) . . ?
C33 C32 C31 123.28(17) . . ?
C32 C33 C34 123.95(17) . . ?
O33 C34 C33 114.31(16) . . ?
O34 C34 O33 125.55(17) . . ?
O34 C34 C33 120.15(16) . . ?

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
O35 H35A O33 0.87(4) 1.96(4) 2.823(3) 176(4) .
O35 H35B O36 0.84(5) 1.93(5) 2.756(3) 167(5) .
O36 H36A O34 0.77(4) 2.01(4) 2.753(2) 160(4) 4_576
O36 H36B O32 0.80(4) 2.00(4) 2.779(2) 163(4) .

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 O31 C31 O32 4.2(4) . . . . ?
Co1 O31 C31 C32 -174.44(15) . . . . ?
Co1 O33 C34 O34 -3.2(3) 1_655 . . . ?
Co1 O33 C34 C33 176.89(14) 1_655 . . . ?
Co1 N1 C1 C2 -177.78(18) . . . . ?
Co1 N1 C5 C4 178.55(18) . . . . ?
Co1 N1 C5 C6 -2.6(2) . . . . ?
Co1 N2 C6 C5 8.9(2) . . . . ?
Co1 N2 C6 C7 -172.27(18) . . . . ?
Co1 N2 C10 C9 173.22(18) . . . . ?
Co1 N2 C10 C11 -7.5(3) . . . . ?
Co1 N3 C12 C11 11.7(3) . . . . ?
Co1 N3 C12 C13 -171.39(18) . . . . ?
Co1 N3 C16 C15 172.88(17) . . . . ?
Co1 N3 C16 C17 -10.0(2) . . . . ?
Co1 N4 C17 C16 7.6(2) . . . . ?
Co1 N4 C17 C18 -175.64(17) . . . . ?
Co1 N4 C21 C20 175.64(18) . . . . ?
O1 C11 C12 N3 149.5(2) . . . . ?
O1 C11 C12 C13 -27.6(3) . . . . ?
O31 C31 C32 C33 -179.5(2) . . . . ?
O32 C31 C32 C33 1.7(4) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C5 C6 N2 -4.2(3) . . . . ?
N1 C5 C6 C7 177.0(2) . . . . ?
N2 C6 C7 C8 -1.9(4) . . . . ?
N2 C10 C11 O1 -151.8(2) . . . . ?
N2 C10 C11 C12 33.9(3) . . . . ?
N3 C12 C13 C14 -1.5(4) . . . . ?
N3 C16 C17 N4 1.5(3) . . . . ?
N3 C16 C17 C18 -175.2(2) . . . . ?
N4 C17 C18 C19 -0.9(4) . . . . ?
C1 N1 C5 C4 1.0(3) . . . . ?
C1 N1 C5 C6 179.87(19) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 N2 174.6(2) . . . . ?
C4 C5 C6 C7 -4.2(4) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 C6 C7 C8 176.9(2) . . . . ?
C6 N2 C10 C9 -1.6(3) . . . . ?
C6 N2 C10 C11 177.7(2) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C8 C9 C10 N2 -1.0(4) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C9 C10 C11 O1 27.5(3) . . . . ?
C9 C10 C11 C12 -146.7(2) . . . . ?
C10 N2 C6 C5 -175.76(19) . . . . ?
C10 N2 C6 C7 3.1(3) . . . . ?
C10 C11 C12 N3 -36.3(3) . . . . ?
C10 C11 C12 C13 146.7(2) . . . . ?
C11 C12 C13 C14 175.5(2) . . . . ?
C12 N3 C16 C15 -1.5(3) . . . . ?
C12 N3 C16 C17 175.63(18) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 N3 -0.1(4) . . . . ?
C14 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 N4 178.6(2) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 N3 C12 C11 -174.5(2) . . . . ?
C16 N3 C12 C13 2.4(3) . . . . ?
C16 C17 C18 C19 175.6(2) . . . . ?
C17 N4 C21 C20 -1.3(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 N4 0.1(4) . . . . ?
C21 N4 C17 C16 -175.05(19) . . . . ?
C21 N4 C17 C18 1.7(3) . . . . ?
C31 C32 C33 C34 179.1(2) . . . . ?
C32 C33 C34 O33 -175.3(2) . . . . ?
C32 C33 C34 O34 4.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_cpm20_bs20180620_c2_2
_database_code_depnum_ccdc_archive 'CCDC 1986520'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Co N4 O5 S, C7 H7 O3 S, 2(H2 O)'
_chemical_formula_sum            'C35 H34 Co N4 O10 S2'
_chemical_formula_weight         793.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H30 N4 O9 Co'
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'
S S 0.3331 0.5567 '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                   14.10529(13)
_cell_length_b                   7.34748(6)
_cell_length_c                   34.2057(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7339(8)
_cell_angle_gamma                90
_cell_volume                     3537.50(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20940
_cell_measurement_temperature    160.00(14)
_cell_measurement_theta_max      76.4830
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -18 0.0114
-6 0 18 0.0114
5 0 18 0.0412
-5 0 -17 0.0345
5 -3 -13 0.0950
-5 3 14 0.1051
9 0 -5 0.0245
-9 0 4 0.0200
-3 -4 13 0.1162
3 4 -12 0.1427

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.023
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
6.0018 0.0030 -17.9898 -0.4949 0.4180 0.7756
-6.0018 -0.0030 17.9898 0.4949 -0.4180 -0.7756
5.0001 -0.0045 17.9955 -0.3880 -0.9218 -0.1306
-5.0001 0.0043 -16.9959 0.3887 0.8834 0.1071
5.0028 -2.9982 -12.9943 0.0147 0.0351 0.9977
-5.0028 2.9980 13.9939 -0.0140 -0.0736 -1.0212
9.0017 -0.0002 -4.9934 -0.7261 -0.2197 0.6455
-9.0017 0.0004 3.9938 0.7253 0.2582 -0.6219
-2.9992 -4.0027 12.9907 0.8180 -0.6780 0.0492
2.9992 4.0025 -11.9911 -0.8173 0.6395 -0.0727

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.651
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -66.00   6.00   1.00    4.00    --  -41.94  37.00-180.00   72
  2  ω    -83.00 -41.00   1.00    4.00    --  -41.94  19.00  90.00   42
  3  ω    -66.00  30.00   1.00    4.00    --  -41.94  57.00 -90.00   96
  4  ω     88.00 114.00   1.00    4.00    --   41.94  37.00 -60.00   26
  5  ω     54.00  80.00   1.00   16.00    --  112.00 -34.00  27.00   26
  6  ω     83.00 108.00   1.00   16.00    --  112.00 -34.00  27.00   25
  7  ω     93.00 119.00   1.00   16.00    --  112.00 -59.00  99.69   26
  8  ω     74.00 105.00   1.00   16.00    --  112.00 -49.00 -63.85   31
  9  ω    100.00 126.00   1.00   16.00    --  112.00 -57.00 119.71   26
 10  ω    114.00 139.00   1.00   16.00    --  112.00 -49.00 -63.85   25
 11  ω     79.00 105.00   1.00   16.00    --  112.00 -17.00 106.38   26
 12  ω     42.00  85.00   1.00   16.00    --  112.00 -22.00  79.67   43
 13  ω     63.00 169.00   1.00   16.00    --  112.00  16.00 156.28  106
 14  ω     89.00 176.00   1.00   16.00    --  112.00  45.00-150.00   87
 15  ω    103.00 140.00   1.00   16.00    --  112.00 -30.00 -90.00   37
 16  ω     88.00 132.00   1.00   16.00    --  112.00 -40.00 110.38   44
 17  ω     40.00  67.00   1.00   16.00    --  112.00 -30.00 -90.00   27
 18  ω     57.00  97.00   1.00   16.00    --  112.00 -15.00-120.00   40
 19  ω    140.00 165.00   1.00   16.00    --  112.00 -15.00-120.00   25
 20  ω     84.00 114.00   1.00   16.00    --  112.00  30.00 -30.00   30
 21  ω     67.00  93.00   1.00   16.00    --  112.00 -45.00-120.00   26
 22  ω    137.00 171.00   1.00   16.00    --  112.00  30.00  90.00   34
 23  ω    126.00 175.00   1.00   16.00    --  112.00  30.00-180.00   49
 24  ω     39.00  64.00   1.00   16.00    --  112.00 -40.00 110.38   25
 25  ω     48.00  75.00   1.00   16.00    --  112.00 -15.00 150.00   27
 26  ω    117.00 164.00   1.00   16.00    --  112.00 -15.00 150.00   47
 27  ω     87.00 139.00   1.00   16.00    --  112.00  45.00   0.00   52
 28  ω     78.00 103.00   1.00   16.00    --  112.00 -30.00  90.00   25
 29  ω     41.00  73.00   1.00   16.00    --  112.00 -57.00 119.71   32
 30  ω    133.00 159.00   1.00   16.00    --  112.00  30.00-120.00   26
 31  ω     41.00  67.00   1.00   16.00    --  112.00 -59.00  99.69   26
 32  ω    120.00 146.00   1.00   16.00    --  112.00  30.00  30.00   26
 33  ω     45.00  70.00   1.00   16.00    --  112.00 -45.00 -60.00   25
 34  ω     46.00  72.00   1.00   16.00    --  112.00 -45.00 -30.00   26
 35  ω     55.00 133.00   1.00   16.00    --  112.00 -60.00  71.62   78
 36  ω   -106.00 -20.00   1.00    4.00    --  -41.94 -37.00 -30.00   86
 37  ω    -66.00 -41.00   1.00    4.00    --  -41.94 -37.00-150.00   25
 38  ω     23.00 113.00   1.00    4.00    --   41.94  37.00 150.00   90
 39  ω     27.00  64.00   1.00    4.00    --   41.94 -37.00  90.00   37
 40  ω     72.00  98.00   1.00   16.00    --  112.00 -60.00  16.75   26
 41  ω     51.00  76.00   1.00   16.00    --  112.00   6.00  19.86   25
 42  ω    131.00 156.00   1.00   16.00    --  112.00 -18.00 -77.15   25
 43  ω     88.00 140.00   1.00   16.00    --  112.00  45.00 150.00   52
 44  ω    128.00 154.00   1.00   16.00    --  112.00  18.00 -86.19   26
 45  ω    103.00 129.00   1.00   16.00    --  112.00 -45.00-150.00   26
 46  ω    135.00 161.00   1.00   16.00    --  112.00  45.00 -60.00   26
 47  ω     86.00 115.00   1.00   16.00    --  112.00  45.00 -30.00   29
 48  ω    142.00 168.00   1.00   16.00    --  112.00  45.00 -30.00   26
 49  ω     95.00 125.00   1.00   16.00    --  112.00  45.00  30.00   30
 50  ω     67.00 151.00   1.00   16.00    --  112.00 -15.00   0.00   84
 51  ω     77.00 103.00   1.00   16.00    --  112.00 -27.00-164.08   26
 52  ω     87.00 113.00   1.00   16.00    --  112.00  45.00-180.00   26
 53  ω     93.00 126.00   1.00   16.00    --  112.00  30.00   0.00   33
 54  ω    150.00 175.00   1.00   16.00    --  112.00   6.00  19.86   25
 55  ω     88.00 147.00   1.00   16.00    --  112.00  30.00 -60.00   59
 56  ω     69.00  95.00   1.00   16.00    --  112.00  18.00 -86.19   26
 57  ω     91.00 117.00   1.00   16.00    --  112.00  45.00 -60.00   26
 58  ω     55.00  92.00   1.00   16.00    --  112.00 -18.00 -77.15   37
 59  ω    102.00 128.00   1.00   16.00    --  112.00 -30.00  90.00   26
 60  ω     86.00 112.00   1.00   16.00    --  112.00  45.00-150.00   26
 61  ω     86.00 101.00   1.00   16.00    --  112.00  45.00   0.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0802695000
_diffrn_orient_matrix_UB_12      -0.1419166000
_diffrn_orient_matrix_UB_13      0.0007084000
_diffrn_orient_matrix_UB_21      -0.0457618000
_diffrn_orient_matrix_UB_22      0.0787461000
_diffrn_orient_matrix_UB_23      -0.0384916000
_diffrn_orient_matrix_UB_31      0.0586217000
_diffrn_orient_matrix_UB_32      -0.1327398000
_diffrn_orient_matrix_UB_33      -0.0235803000
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6718
_reflns_number_total             7410
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      0.999
_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)+(0.0392P)²+1.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0796
_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, All O(H,H) groups
2. Restrained distances
 O36-H36A
 0.86 with sigma of 0.02
3. Others
 Sof(O35B)=1-FVAR(1)
 Sof(O35)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C35(H35),
  C36(H36), C42(H42), C43(H43), C45(H45), C46(H46)
4.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C47(H47A,H47B,H47C)
;
_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 0.59057(2) 0.80147(3) 0.60243(2) 0.02108(7) Uani 1 1 d . . . . .
S31 S 0.71534(3) 1.16536(5) 0.59645(2) 0.02344(9) Uani 1 1 d . . . . .
O1 O 0.87775(10) 0.6884(2) 0.54920(5) 0.0433(3) Uani 1 1 d . . . . .
O31 O 0.62212(8) 1.08030(16) 0.60127(4) 0.0282(2) Uani 1 1 d . . . . .
O32 O 0.77425(9) 1.06205(17) 0.57157(3) 0.0300(3) Uani 1 1 d . . . . .
O33 O 0.70067(9) 1.35328(17) 0.58392(4) 0.0312(3) Uani 1 1 d . . . . .
O34 O 0.53953(10) 0.52996(17) 0.60143(4) 0.0320(3) Uani 1 1 d . . . . .
H34A H 0.504(2) 0.495(4) 0.6199(9) 0.064(9) Uiso 1 1 d . . . . .
H34B H 0.587(2) 0.457(4) 0.6005(8) 0.053(8) Uiso 1 1 d . . . . .
N1 N 0.46261(10) 0.8627(2) 0.56893(4) 0.0271(3) Uani 1 1 d . . . . .
N2 N 0.62894(10) 0.74204(18) 0.54542(4) 0.0224(3) Uani 1 1 d . . . . .
N3 N 0.72586(10) 0.72788(19) 0.62708(4) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.56947(11) 0.8195(2) 0.66299(4) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.38272(13) 0.9329(3) 0.58128(6) 0.0387(4) Uani 1 1 d . . . . .
H1 H 0.3827 0.9727 0.6071 0.046 Uiso 1 1 calc R . . . .
C2 C 0.29961(14) 0.9496(3) 0.55754(6) 0.0435(5) Uani 1 1 d . . . . .
H2 H 0.2450 0.9982 0.5673 0.052 Uiso 1 1 calc R . . . .
C3 C 0.30002(13) 0.8924(3) 0.51928(6) 0.0398(4) Uani 1 1 d . . . . .
H3 H 0.2452 0.8999 0.5027 0.048 Uiso 1 1 calc R . . . .
C4 C 0.38276(13) 0.8240(3) 0.50579(5) 0.0338(4) Uani 1 1 d . . . . .
H4 H 0.3846 0.7870 0.4799 0.041 Uiso 1 1 calc R . . . .
C5 C 0.46358(12) 0.8105(2) 0.53122(5) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.55513(12) 0.7419(2) 0.51816(5) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.56501(14) 0.6816(3) 0.48018(5) 0.0336(4) Uani 1 1 d . . . . .
H7 H 0.5131 0.6810 0.4619 0.040 Uiso 1 1 calc R . . . .
C8 C 0.65270(15) 0.6227(3) 0.46988(6) 0.0394(4) Uani 1 1 d . . . . .
H8 H 0.6606 0.5807 0.4447 0.047 Uiso 1 1 calc R . . . .
C9 C 0.72891(14) 0.6268(3) 0.49742(6) 0.0351(4) Uani 1 1 d . . . . .
H9 H 0.7889 0.5895 0.4909 0.042 Uiso 1 1 calc R . . . .
C10 C 0.71426(12) 0.6877(2) 0.53501(5) 0.0263(3) Uani 1 1 d . . . . .
C11 C 0.80119(12) 0.6905(2) 0.56346(6) 0.0294(4) Uani 1 1 d . . . . .
C12 C 0.80145(12) 0.6825(2) 0.60756(5) 0.0280(3) Uani 1 1 d . . . . .
C13 C 0.88619(14) 0.6251(3) 0.62678(7) 0.0387(4) Uani 1 1 d . . . . .
H13 H 0.9380 0.5941 0.6127 0.046 Uiso 1 1 calc R . . . .
C14 C 0.89207(15) 0.6149(3) 0.66705(7) 0.0455(5) Uani 1 1 d . . . . .
H14 H 0.9475 0.5739 0.6804 0.055 Uiso 1 1 calc R . . . .
C15 C 0.81563(15) 0.6656(3) 0.68732(6) 0.0407(5) Uani 1 1 d . . . . .
H15 H 0.8193 0.6623 0.7146 0.049 Uiso 1 1 calc R . . . .
C16 C 0.73239(13) 0.7221(2) 0.66670(5) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.64737(14) 0.7786(2) 0.68646(5) 0.0308(4) Uani 1 1 d . . . . .
C18 C 0.64645(17) 0.7936(3) 0.72703(6) 0.0463(5) Uani 1 1 d . . . . .
H18 H 0.7006 0.7659 0.7429 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5651(2) 0.8496(4) 0.74359(6) 0.0541(6) Uani 1 1 d . . . . .
H19 H 0.5640 0.8615 0.7706 0.065 Uiso 1 1 calc R . . . .
C20 C 0.48525(18) 0.8879(3) 0.71967(6) 0.0489(5) Uani 1 1 d . . . . .
H20 H 0.4291 0.9241 0.7302 0.059 Uiso 1 1 calc R . . . .
C21 C 0.49085(15) 0.8712(3) 0.67968(6) 0.0397(4) Uani 1 1 d . . . . .
H21 H 0.4370 0.8973 0.6635 0.048 Uiso 1 1 calc R . . . .
C31 C 0.77455(12) 1.1698(2) 0.64365(5) 0.0241(3) Uani 1 1 d . . . . .
C32 C 0.72641(13) 1.2122(3) 0.67654(5) 0.0310(4) Uani 1 1 d . . . . .
H32 H 0.6619 1.2395 0.6742 0.037 Uiso 1 1 calc R . . . .
C33 C 0.77582(14) 1.2134(3) 0.71296(5) 0.0342(4) Uani 1 1 d . . . . .
H33 H 0.7439 1.2419 0.7351 0.041 Uiso 1 1 calc R . . . .
C34 C 0.87233(13) 1.1727(3) 0.71697(5) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.91883(13) 1.1315(3) 0.68365(6) 0.0345(4) Uani 1 1 d . . . . .
H35 H 0.9833 1.1043 0.6859 0.041 Uiso 1 1 calc R . . . .
C36 C 0.87058(13) 1.1302(3) 0.64702(5) 0.0314(4) Uani 1 1 d . . . . .
H36 H 0.9026 1.1027 0.6248 0.038 Uiso 1 1 calc R . . . .
C37 C 0.92617(16) 1.1682(3) 0.75651(6) 0.0445(5) Uani 1 1 d . . . . .
H37A H 0.9113 1.0580 0.7699 0.067 Uiso 1 1 calc GR . . . .
H37B H 0.9084 1.2711 0.7717 0.067 Uiso 1 1 calc GR . . . .
H37C H 0.9932 1.1726 0.7531 0.067 Uiso 1 1 calc GR . . . .
S41 S 0.21457(3) 0.15175(6) 0.67331(2) 0.03372(10) Uani 1 1 d . . . . .
O41 O 0.31148(10) 0.1406(2) 0.66120(5) 0.0436(3) Uani 1 1 d . . . . .
O42 O 0.19750(12) 0.3144(2) 0.69587(4) 0.0449(4) Uani 1 1 d . . . . .
O43 O 0.18532(12) -0.0136(2) 0.69237(5) 0.0518(4) Uani 1 1 d . . . . .
O35 O 0.4273(2) 0.4426(4) 0.65735(8) 0.0592(10) Uani 0.763(7) 1 d . . P A 1
H35A H 0.396(3) 0.357(6) 0.6546(11) 0.082(12) Uiso 1 1 d . . . . .
H35B H 0.380(3) 0.531(7) 0.6603(13) 0.118(16) Uiso 1 1 d . . . . .
O35B O 0.3809(5) 0.4542(11) 0.6305(3) 0.053(3) Uiso 0.237(7) 1 d . . P A 2
C41 C 0.14162(12) 0.1720(3) 0.62922(6) 0.0320(4) Uani 1 1 d . . . . .
C42 C 0.13336(15) 0.3397(3) 0.61050(6) 0.0386(4) Uani 1 1 d . . . . .
H42 H 0.1656 0.4404 0.6211 0.046 Uiso 1 1 calc R . . . .
C43 C 0.07692(15) 0.3560(3) 0.57603(6) 0.0451(5) Uani 1 1 d . . . . .
H43 H 0.0715 0.4685 0.5636 0.054 Uiso 1 1 calc R . . . .
C44 C 0.02811(14) 0.2070(4) 0.55964(6) 0.0464(5) Uani 1 1 d . . . . .
C45 C 0.03877(14) 0.0401(4) 0.57821(6) 0.0452(5) Uani 1 1 d . . . . .
H45 H 0.0080 -0.0615 0.5673 0.054 Uiso 1 1 calc R . . . .
C46 C 0.09482(13) 0.0221(3) 0.61301(6) 0.0386(4) Uani 1 1 d . . . . .
H46 H 0.1007 -0.0905 0.6253 0.046 Uiso 1 1 calc R . . . .
C47 C -0.03744(18) 0.2297(5) 0.52323(7) 0.0657(8) Uani 1 1 d . . . . .
H47A H -0.0020 0.2752 0.5023 0.099 Uiso 1 1 calc GR . . . .
H47B H -0.0870 0.3141 0.5284 0.099 Uiso 1 1 calc GR . . . .
H47C H -0.0649 0.1141 0.5159 0.099 Uiso 1 1 calc GR . . . .
O36 O 0.2747(2) 0.6553(3) 0.67581(10) 0.0906(9) Uani 1 1 d D . . . .
H36A H 0.249(3) 0.560(4) 0.6841(14) 0.136 Uiso 1 1 d DR . . . .
H36B H 0.255(4) 0.760(7) 0.6814(15) 0.136 Uiso 1 1 d 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 O31 2.0974(12) . ?
Co1 O34 2.1204(13) . ?
Co1 N1 2.1223(14) . ?
Co1 N2 2.1031(14) . ?
Co1 N3 2.1060(14) . ?
Co1 N4 2.1162(15) . ?
S31 O31 1.4748(12) . ?
S31 O32 1.4434(13) . ?
S31 O33 1.4565(13) . ?
S31 C31 1.7688(16) . ?
O1 C11 1.214(2) . ?
N1 C1 1.333(2) . ?
N1 C5 1.347(2) . ?
N2 C6 1.351(2) . ?
N2 C10 1.338(2) . ?
N3 C12 1.337(2) . ?
N3 C16 1.353(2) . ?
N4 C17 1.352(2) . ?
N4 C21 1.335(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.392(2) . ?
C5 C6 1.482(2) . ?
C6 C7 1.388(2) . ?
C7 C8 1.378(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.515(2) . ?
C11 C12 1.509(3) . ?
C12 C13 1.392(2) . ?
C13 C14 1.376(3) . ?
C14 C15 1.371(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.474(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.376(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.381(3) . ?
C31 C32 1.387(2) . ?
C31 C36 1.383(2) . ?
C32 C33 1.387(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.385(3) . ?
C34 C37 1.508(3) . ?
C35 C36 1.386(3) . ?
S41 O41 1.4563(15) . ?
S41 O42 1.4512(15) . ?
S41 O43 1.4512(17) . ?
S41 C41 1.7758(19) . ?
C41 C42 1.390(3) . ?
C41 C46 1.381(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.391(3) . ?
C44 C45 1.385(4) . ?
C44 C47 1.511(3) . ?
C45 C46 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Co1 O34 172.27(5) . . ?
O31 Co1 N1 87.52(5) . . ?
O31 Co1 N2 96.75(5) . . ?
O31 Co1 N3 94.05(5) . . ?
O31 Co1 N4 90.05(5) . . ?
O34 Co1 N1 85.12(6) . . ?
N2 Co1 O34 84.11(5) . . ?
N2 Co1 N1 78.73(6) . . ?
N2 Co1 N3 92.11(6) . . ?
N2 Co1 N4 169.03(6) . . ?
N3 Co1 O34 93.60(5) . . ?
N3 Co1 N1 170.83(6) . . ?
N3 Co1 N4 78.79(6) . . ?
N4 Co1 O34 90.31(6) . . ?
N4 Co1 N1 110.27(6) . . ?
O31 S31 C31 106.10(8) . . ?
O32 S31 O31 113.25(8) . . ?
O32 S31 O33 113.65(8) . . ?
O32 S31 C31 106.99(8) . . ?
O33 S31 O31 108.90(7) . . ?
O33 S31 C31 107.49(8) . . ?
S31 O31 Co1 127.43(7) . . ?
C1 N1 Co1 128.15(12) . . ?
C1 N1 C5 118.40(15) . . ?
C5 N1 Co1 113.29(11) . . ?
C6 N2 Co1 113.99(11) . . ?
C10 N2 Co1 126.79(11) . . ?
C10 N2 C6 118.82(15) . . ?
C12 N3 Co1 126.54(12) . . ?
C12 N3 C16 119.22(15) . . ?
C16 N3 Co1 114.21(12) . . ?
C17 N4 Co1 113.99(12) . . ?
C21 N4 Co1 127.59(13) . . ?
C21 N4 C17 118.38(16) . . ?
N1 C1 C2 123.24(19) . . ?
C3 C2 C1 118.32(19) . . ?
C2 C3 C4 119.11(17) . . ?
C3 C4 C5 119.61(18) . . ?
N1 C5 C4 121.28(17) . . ?
N1 C5 C6 116.68(14) . . ?
C4 C5 C6 122.02(16) . . ?
N2 C6 C5 116.05(14) . . ?
N2 C6 C7 121.74(17) . . ?
C7 C6 C5 122.21(15) . . ?
C8 C7 C6 119.09(17) . . ?
C7 C8 C9 119.33(18) . . ?
C8 C9 C10 118.80(18) . . ?
N2 C10 C9 122.20(16) . . ?
N2 C10 C11 121.95(15) . . ?
C9 C10 C11 115.85(16) . . ?
O1 C11 C10 116.47(17) . . ?
O1 C11 C12 117.18(16) . . ?
C12 C11 C10 126.20(15) . . ?
N3 C12 C11 122.66(15) . . ?
N3 C12 C13 121.87(18) . . ?
C13 C12 C11 115.48(17) . . ?
C14 C13 C12 118.9(2) . . ?
C15 C14 C13 119.55(18) . . ?
C14 C15 C16 119.32(19) . . ?
N3 C16 C15 121.11(19) . . ?
N3 C16 C17 116.49(15) . . ?
C15 C16 C17 122.40(18) . . ?
N4 C17 C16 116.40(15) . . ?
N4 C17 C18 120.92(19) . . ?
C18 C17 C16 122.67(18) . . ?
C19 C18 C17 119.7(2) . . ?
C18 C19 C20 119.2(2) . . ?
C19 C20 C21 118.3(2) . . ?
N4 C21 C20 123.5(2) . . ?
C32 C31 S31 121.16(13) . . ?
C36 C31 S31 118.30(13) . . ?
C36 C31 C32 120.54(16) . . ?
C31 C32 C33 119.08(17) . . ?
C32 C33 C34 121.21(17) . . ?
C33 C34 C37 121.70(18) . . ?
C35 C34 C33 118.58(17) . . ?
C35 C34 C37 119.70(18) . . ?
C34 C35 C36 120.95(17) . . ?
C31 C36 C35 119.64(17) . . ?
O41 S41 C41 105.41(9) . . ?
O42 S41 O41 112.90(10) . . ?
O42 S41 O43 112.87(10) . . ?
O42 S41 C41 106.00(9) . . ?
O43 S41 O41 112.35(10) . . ?
O43 S41 C41 106.60(10) . . ?
C42 C41 S41 119.48(15) . . ?
C46 C41 S41 120.62(16) . . ?
C46 C41 C42 119.89(19) . . ?
C43 C42 C41 119.7(2) . . ?
C42 C43 C44 121.1(2) . . ?
C43 C44 C47 120.4(3) . . ?
C45 C44 C43 118.4(2) . . ?
C45 C44 C47 121.2(2) . . ?
C44 C45 C46 121.0(2) . . ?
C41 C46 C45 119.8(2) . . ?

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
O34 H34A O35 0.87(3) 1.77(3) 2.640(3) 175(3) .
O34 H34A O35B 0.87(3) 1.82(3) 2.568(8) 143(3) .
O34 H34B O33 0.86(3) 1.90(3) 2.718(2) 160(3) 1_545
O35 H35A O41 0.77(4) 2.01(4) 2.764(3) 166(4) .
O35B H35A O41 1.10(4) 2.01(4) 2.739(8) 121(3) .
O35 H35B O36 0.94(5) 1.85(5) 2.767(4) 163(4) .
O35B H35B O36 1.17(5) 1.85(5) 2.670(8) 123(3) .
O36 H36A O42 0.848(19) 1.99(2) 2.833(3) 170(5) .
O36 H36B O43 0.84(5) 1.99(5) 2.814(3) 169(5) 1_565

_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 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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_cpm29_20180730_b1_1_smbkg
_database_code_depnum_ccdc_archive 'CCDC 1986524'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Co N4 O3, 2(B F4)'
_chemical_formula_sum            'C21 H18 B2 Co F8 N4 O3'
_chemical_formula_weight         606.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H20 N4 O3 B2 F8 Co'
_chemical_oxdiff_usercomment     'Co C N O H Cl'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.27579(6)
_cell_length_b                   14.74324(9)
_cell_length_c                   28.71969(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4774.41(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51775
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      78.4030
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.530
_exptl_absorpt_correction_T_max  0.47800
_exptl_absorpt_correction_T_min  0.42466
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 9 5 0.0593
1 6 -15 0.0584
0 -7 13 0.0328
-3 0 17 0.0248
-1 0 -19 0.0081
1 0 19 0.0010
4 -7 -8 0.0574
7 -1 -6 0.1154

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.009
_exptl_crystal_size_rad          0.106
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
-0.0040 9.0021 5.0016 -0.4285 0.2233 -0.8504
1.0034 5.9976 -14.9979 -0.1183 1.0159 -0.1130
-0.0025 -6.9979 12.9987 0.0682 -0.9619 0.3019
-3.0057 0.0031 16.9971 0.0942 -0.8278 -0.5530
-0.9937 -0.0043 -19.0008 0.4185 0.8753 0.3408
0.9937 0.0043 19.0008 -0.4185 -0.8753 -0.3408
4.0045 -7.0017 -7.9975 -0.0835 0.0641 1.0038
7.0023 -1.0000 -5.9936 -0.7092 0.3095 0.6563

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            116931
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.831
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 123.00   0.50    3.50    --   50.46  57.00   0.00  176
  2  ω    147.00 175.00   0.50   12.00    --  107.75  15.00   0.00   56
  3  ω    146.00 178.00   0.50   12.00    --  107.75  30.00  90.00   64
  4  ω    119.00 145.00   0.50   12.00    --  107.75  15.00 -30.00   52
  5  ω    103.00 129.00   0.50   12.00    --  107.75  30.00 -60.00   52
  6  ω     98.00 124.00   0.50   12.00    --  107.75  15.00   0.00   52
  7  ω     95.00 122.00   0.50   12.00    --  107.75  30.00  60.00   54
  8  ω     94.00 138.00   0.50   12.00    --  107.75  30.00  90.00   88
  9  ω     84.00 118.00   0.50   12.00    --  107.75 -15.00   0.00   68
 10  ω     78.00 104.00   0.50   12.00    --  107.75 -60.00   6.94   52
 11  ω     79.00 107.00   0.50   12.00    --  107.75 -60.00  24.10   56
 12  ω     95.00 121.00   0.50   12.00    --  107.75  15.00 -90.00   52
 13  ω    105.00 163.00   0.50   12.00    --  107.75  15.00-150.00  116
 14  ω     93.00 119.00   0.50   12.00    --  107.75 -15.00-120.00   52
 15  ω     98.00 149.00   0.50   12.00    --  107.75  30.00 -90.00  102
 16  ω     43.00  99.00   0.50   12.00    --  107.75 -59.00  66.07  112
 17  ω     57.00  85.00   0.50   12.00    --  107.75 -60.00 102.00   56
 18  ω     64.00 101.00   0.50   12.00    --  107.75 -59.00 159.12   74
 19  ω     43.00  69.00   0.50   12.00    --  107.75 -57.00  90.03   52
 20  ω     38.00 113.00   0.50   12.00    --  107.75 -60.00 112.65  150
 21  ω     46.00  96.00   0.50   12.00    --  107.75 -59.00 -27.30  100
 22  ω     48.00  88.00   0.50   12.00    --  107.75 -60.00-102.02   80
 23  ω     53.00 105.00   0.50   12.00    --  107.75 -60.00-178.65  104
 24  ω     51.00  94.00   0.50   12.00    --  107.75 -59.00-143.41   86
 25  ω     38.00  66.00   0.50   12.00    --  107.75 -49.00-131.68   56
 26  ω     38.00 117.00   0.50   12.00    --  107.75 -60.00 -80.16  158
 27  ω     42.00  69.00   0.50   12.00    --  107.75 -49.00 -64.00   54
 28  ω     43.00  69.00   0.50   12.00    --  107.75 -15.00   0.00   52
 29  ω     30.00  55.00   0.50   12.00    --  107.75 -30.00 -60.00   50
 30  ω     36.00  62.00   0.50   12.00    --  107.75 -49.00 -70.50   52
 31  ω     33.00  77.00   0.50   12.00    --  107.75 -45.00 -30.00   88
 32  ω     33.00  61.00   0.50   12.00    --  107.75 -51.00  57.64   56
 33  ω     36.00  72.00   0.50   12.00    --  107.75 -60.00  24.10   72
 34  ω     28.00  55.00   0.50   12.00    --  107.75 -15.00  90.00   54
 35  ω     32.00  57.00   0.50   12.00    --  107.75 -45.00 150.00   50
 36  ω     33.00  71.00   0.50   12.00    --  107.75 -45.00 120.00   76
 37  ω     35.00 122.00   0.50    3.50    --   50.46  60.00 -23.25  174
 38  ω     35.00 123.00   0.50    3.50    --   50.46  57.00-120.00  176
 39  ω     32.00  57.00   0.50   12.00    --  107.75 -45.00-180.00   50
 40  ω     35.00  84.00   0.50   12.00    --  107.75 -56.00-156.89   98
 41  ω    -66.00  22.00   0.50    3.50    --  -50.46  57.00 150.00  176
 42  ω    -77.00 -10.00   0.50   12.00    --  -86.25  45.00 -30.00  134
 43  ω   -102.00 -15.00   0.50   12.00    --  -86.25  60.00-126.98  174
 44  ω    -94.00 -45.00   0.50   12.00    --  -86.25  60.00-160.90   98
 45  ω   -102.00 -15.00   0.50   12.00    --  -86.25  60.00 -20.66  174
 46  ω   -123.00 -35.00   0.50    3.50    --  -50.46 -57.00  30.00  176
 47  ω   -125.00 -37.00   0.50    3.50    --  -50.46 -52.00-130.65  176
 48  ω   -123.00 -35.00   0.50    3.50    --  -50.46 -57.00 -30.00  176
 49  ω   -128.00 -38.00   0.50    3.50    --  -50.46 -38.00 -30.00  180
 50  ω    -65.00 -30.00   0.50    3.50    --  -46.00 -60.00 148.42   70
 51  ω    -61.00 -34.00   0.50    3.50    --  -46.00 -45.00 104.56   54
 52  ω   -101.00 -68.00   0.50    3.50    --  -46.00 -45.00 104.56   66
 53  ω     31.00  63.00   0.50    3.50    --   46.00  60.00-171.85   64
 54  ω     93.00 118.00   0.50    3.50    --   46.00  60.00-171.85   50
 55  ω    -60.00 -34.00   0.50    3.50    --  -50.00 -59.00 -69.43   52
 56  ω    -61.00 -35.00   0.50    3.50    --  -50.46 -57.00  90.00   52
 57  ω    -61.00 -35.00   0.50    3.50    --  -50.46 -57.00-180.00   52
 58  ω    -63.00 -38.00   0.50    3.50    --  -50.46 -38.00-120.00   50
 59  ω    -82.00 -36.00   0.50    3.50    --  -50.46 -57.00 120.00   92
 60  ω     35.00  62.00   0.50    3.50    --   50.46  57.00 -60.00   54
 61  ω    -22.00  63.00   0.50    3.50    --   50.46 -57.00 -30.00  170
 62  ω    -68.00 -42.00   0.50    3.50    --  -58.00 -60.00-140.91   52
 63  ω    -69.00 -42.00   0.50    3.50    --  -58.00 -60.00  63.50   54
 64  ω    -70.00 -44.00   0.50    3.50    --  -58.00 -57.00  29.64   52
 65  ω    -68.00 -42.00   0.50    3.50    --  -58.00 -60.00  85.45   52
 66  ω    -83.00 -57.00   0.50    3.50    --  -62.00 -57.00-179.77   52
 67  ω    -76.00 -50.00   0.50    3.50    --  -66.00 -59.00-147.61   52
 68  ω    -81.00 -55.00   0.50   12.00    --  -70.00 -59.00  15.75   52
 69  ω    -85.00 -59.00   0.50   12.00    --  -74.00 -60.00 -51.88   52
 70  ω    -84.00 -58.00   0.50   12.00    --  -74.00 -60.00 -73.79   52
 71  ω    -86.00 -60.00   0.50   12.00    --  -74.00 -58.00 -14.55   52
 72  ω    -85.00 -59.00   0.50   12.00    --  -74.00 -59.00 -94.27   52
 73  ω    -92.00 -63.00   0.50   12.00    --  -78.00 -57.00-145.42   58
 74  ω    -96.00 -71.00   0.50   12.00    --  -86.25 -59.00-108.86   50
 75  ω   -100.00 -74.00   0.50   12.00    --  -86.25 -59.00  99.34   52
 76  ω    -99.00 -72.00   0.50   12.00    --  -86.25 -53.00 -13.96   54
 77  ω    -96.00 -71.00   0.50   12.00    --  -86.25 -56.00 128.37   50
 78  ω   -103.00 -77.00   0.50   12.00    --  -86.25 -59.00  17.92   52
 79  ω    -97.00 -70.00   0.50   12.00    --  -86.25 -60.00  55.82   54
 80  ω   -158.00-132.00   0.50   12.00    --  -86.25 -60.00  55.82   52
 81  ω    -98.00 -72.00   0.50   12.00    --  -86.25 -59.00 -64.30   52
 82  ω    -96.00 -70.00   0.50   12.00    --  -86.25 -60.00 176.69   52
 83  ω    -96.00 -71.00   0.50   12.00    --  -86.25 -56.00-166.45   50
 84  ω    -97.00 -72.00   0.50   12.00    --  -86.25 -60.00 121.43   50
 85  ω   -100.00 -71.00   0.50   12.00    --  -86.25 -59.00 -22.01   58
 86  ω    -98.00 -72.00   0.50   12.00    --  -86.25 -59.00 -96.48   52
 87  ω    -96.00 -70.00   0.50   12.00    --  -86.25 -60.00  79.10   52
 88  ω   -104.00 -71.00   0.50   12.00    --  -86.25 -60.00 155.78   66
 89  ω    -95.00 -70.00   0.50   12.00    --  -86.25 -60.00 -77.55   50
 90  ω     75.00 101.00   0.50   12.00    --   90.00  59.00  82.56   52
 91  ω     86.00 112.00   0.50   12.00    --   98.00  52.00-107.94   52
 92  ω     94.00 129.00   0.50   12.00    --  107.75  45.00-150.00   70
 93  ω    134.00 159.00   0.50   12.00    --  107.75  15.00 -60.00   50
 94  ω    123.00 135.00   0.50   12.00    --  107.75  45.00 120.00   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1203019000
_diffrn_orient_matrix_UB_12      -0.0389133000
_diffrn_orient_matrix_UB_13      -0.0157224000
_diffrn_orient_matrix_UB_21      0.0114911000
_diffrn_orient_matrix_UB_22      0.0507400000
_diffrn_orient_matrix_UB_23      -0.0466793000
_diffrn_orient_matrix_UB_31      0.0637298000
_diffrn_orient_matrix_UB_32      -0.0826375000
_diffrn_orient_matrix_UB_33      -0.0212502000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4604
_reflns_number_total             5136
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    ?
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.076
_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)+(0.0566P)²+3.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
3.a Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.44117(3) 0.60215(2) 0.37306(2) 0.02982(11) Uani 1 1 d . . . . .
O1 O 0.4417(2) 0.84528(13) 0.27245(7) 0.0646(6) Uani 1 1 d . . . . .
O2 O 0.49049(14) 0.52407(10) 0.31585(5) 0.0383(3) Uani 1 1 d . . . . .
H2A H 0.5536 0.5467 0.3014 0.057 Uiso 1 1 d GR . . . .
H2B H 0.4358 0.5256 0.2936 0.057 Uiso 1 1 d GR . . . .
O3 O 0.39856(15) 0.66612(12) 0.43687(5) 0.0466(4) Uani 1 1 d . . . . .
H3A H 0.4302 0.6371 0.4612 0.070 Uiso 1 1 d GR . . . .
H3B H 0.3210 0.6627 0.4430 0.070 Uiso 1 1 d GR . . . .
N1 N 0.59157(15) 0.55141(12) 0.40876(6) 0.0353(4) Uani 1 1 d . . . . .
N2 N 0.56693(16) 0.70316(12) 0.35950(6) 0.0338(4) Uani 1 1 d . . . . .
N3 N 0.30606(16) 0.67559(13) 0.33976(6) 0.0375(4) Uani 1 1 d . . . . .
N4 N 0.28999(16) 0.51944(13) 0.38565(7) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.6017(2) 0.47291(19) 0.43175(10) 0.0542(7) Uani 1 1 d . . . . .
H1 H 0.5381 0.4308 0.4302 0.065 Uiso 1 1 calc R . . . .
C2 C 0.7004(2) 0.4501(2) 0.45767(11) 0.0611(8) Uani 1 1 d . . . . .
H2 H 0.7047 0.3933 0.4732 0.073 Uiso 1 1 calc R . . . .
C3 C 0.7920(2) 0.5110(2) 0.46065(9) 0.0534(6) Uani 1 1 d . . . . .
H3 H 0.8597 0.4979 0.4792 0.064 Uiso 1 1 calc R . . . .
C4 C 0.7843(2) 0.59119(18) 0.43644(9) 0.0459(5) Uani 1 1 d . . . . .
H4 H 0.8475 0.6338 0.4376 0.055 Uiso 1 1 calc R . . . .
C5 C 0.68361(18) 0.60936(14) 0.41032(7) 0.0336(4) Uani 1 1 d . . . . .
C6 C 0.6716(2) 0.69202(14) 0.38114(8) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.7650(3) 0.75282(18) 0.37493(9) 0.0528(6) Uani 1 1 d . . . . .
H7 H 0.8378 0.7448 0.3910 0.063 Uiso 1 1 calc R . . . .
C8 C 0.7492(3) 0.82519(19) 0.34485(12) 0.0639(8) Uani 1 1 d . . . . .
H8 H 0.8115 0.8676 0.3401 0.077 Uiso 1 1 calc R . . . .
C9 C 0.6433(3) 0.83545(16) 0.32199(10) 0.0554(7) Uani 1 1 d . . . . .
H9 H 0.6321 0.8841 0.3008 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5531(2) 0.77416(14) 0.33019(8) 0.0415(5) Uani 1 1 d . . . . .
C11 C 0.4382(3) 0.79168(16) 0.30480(8) 0.0486(6) Uani 1 1 d . . . . .
C12 C 0.3187(2) 0.75432(16) 0.31720(8) 0.0439(5) Uani 1 1 d . . . . .
C13 C 0.2201(3) 0.8044(2) 0.30228(9) 0.0609(8) Uani 1 1 d . . . . .
H13 H 0.2304 0.8610 0.2870 0.073 Uiso 1 1 calc R . . . .
C14 C 0.1086(3) 0.7707(2) 0.31005(11) 0.0718(9) Uani 1 1 d . . . . .
H14 H 0.0409 0.8044 0.3006 0.086 Uiso 1 1 calc R . . . .
C15 C 0.0950(3) 0.6887(2) 0.33131(10) 0.0615(8) Uani 1 1 d . . . . .
H15 H 0.0182 0.6637 0.3359 0.074 Uiso 1 1 calc R . . . .
C16 C 0.1957(2) 0.64219(18) 0.34618(8) 0.0435(5) Uani 1 1 d . . . . .
C17 C 0.18700(19) 0.55404(18) 0.37062(8) 0.0411(5) Uani 1 1 d . . . . .
C18 C 0.0791(2) 0.5103(2) 0.37952(10) 0.0590(8) Uani 1 1 d . . . . .
H18 H 0.0072 0.5348 0.3678 0.071 Uiso 1 1 calc R . . . .
C19 C 0.0774(3) 0.4322(2) 0.40512(11) 0.0623(8) Uani 1 1 d . . . . .
H19 H 0.0046 0.4023 0.4116 0.075 Uiso 1 1 calc R . . . .
C20 C 0.1812(3) 0.3981(2) 0.42117(12) 0.0635(8) Uani 1 1 d . . . . .
H20 H 0.1822 0.3447 0.4397 0.076 Uiso 1 1 calc R . . . .
C21 C 0.2854(2) 0.44221(18) 0.41009(11) 0.0549(6) Uani 1 1 d . . . . .
H21 H 0.3579 0.4163 0.4204 0.066 Uiso 1 1 calc R . . . .
F1 F 0.18033(13) 0.60891(11) 0.22599(6) 0.0595(4) Uani 1 1 d . . . . .
F2 F 0.31465(12) 0.50743(9) 0.25279(5) 0.0465(3) Uani 1 1 d . . . . .
F3 F 0.37246(14) 0.64818(10) 0.23158(6) 0.0586(4) Uani 1 1 d . . . . .
F4 F 0.31512(15) 0.54809(10) 0.17643(5) 0.0575(4) Uani 1 1 d . . . . .
B1 B 0.2957(2) 0.57826(16) 0.22125(9) 0.0351(5) Uani 1 1 d . . . . .
F5 F 0.0637(5) 0.7277(4) 0.52460(15) 0.091(2) Uani 0.432(5) 1 d . . P A 1
F5B F 0.0708(4) 0.8097(3) 0.49714(13) 0.0911(16) Uani 0.568(5) 1 d . . P A 2
F6 F -0.0038(5) 0.7670(4) 0.4549(2) 0.0766(17) Uani 0.432(5) 1 d . . P A 1
F6B F 0.0096(3) 0.6648(3) 0.49890(14) 0.0763(14) Uani 0.568(5) 1 d . . P A 2
F7 F 0.0560(6) 0.6265(3) 0.4696(3) 0.102(2) Uani 0.432(5) 1 d . . P A 1
F7B F 0.1750(6) 0.7048(8) 0.4600(3) 0.145(4) Uani 0.568(5) 1 d . . P A 2
F8 F 0.1983(6) 0.7200(7) 0.4762(3) 0.100(3) Uani 0.432(5) 1 d . . P A 1
F8B F 0.0217(5) 0.7445(4) 0.43190(15) 0.0781(13) Uani 0.568(5) 1 d . . P A 2
B2 B 0.0741(2) 0.7229(2) 0.47595(10) 0.0433(6) Uani 1 1 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 O2 2.0818(15) . ?
Co1 O3 2.1163(15) . ?
Co1 N1 2.1183(17) . ?
Co1 N2 2.0930(18) . ?
Co1 N3 2.0995(17) . ?
Co1 N4 2.1269(19) . ?
O1 C11 1.220(3) . ?
O2 H2A 0.8896 . ?
O2 H2B 0.8893 . ?
O3 H3A 0.8933 . ?
O3 H3B 0.8931 . ?
N1 C1 1.337(3) . ?
N1 C5 1.345(3) . ?
N2 C6 1.344(3) . ?
N2 C10 1.352(3) . ?
N3 C12 1.337(3) . ?
N3 C16 1.351(3) . ?
N4 C17 1.340(3) . ?
N4 C21 1.339(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 C6 1.485(3) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 C11 1.508(4) . ?
C11 C12 1.499(4) . ?
C12 C13 1.402(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 C17 1.480(4) . ?
C17 C18 1.401(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
F1 B1 1.384(3) . ?
F2 B1 1.399(3) . ?
F3 B1 1.378(3) . ?
F4 B1 1.379(3) . ?
F5 B2 1.404(5) . ?
F5B B2 1.418(4) . ?
F6 B2 1.248(6) . ?
F6B B2 1.303(4) . ?
F7 B2 1.447(6) . ?
F7B B2 1.255(7) . ?
F8 B2 1.401(8) . ?
F8B B2 1.432(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 172.09(7) . . ?
O2 Co1 N1 88.45(7) . . ?
O2 Co1 N2 93.76(7) . . ?
O2 Co1 N3 96.87(6) . . ?
O2 Co1 N4 91.79(7) . . ?
O3 Co1 N1 85.41(7) . . ?
O3 Co1 N4 85.77(7) . . ?
N1 Co1 N4 110.91(7) . . ?
N2 Co1 O3 89.88(7) . . ?
N2 Co1 N1 78.40(7) . . ?
N2 Co1 N3 92.29(8) . . ?
N2 Co1 N4 169.31(7) . . ?
N3 Co1 O3 89.99(7) . . ?
N3 Co1 N1 169.60(8) . . ?
N3 Co1 N4 77.97(8) . . ?
Co1 O2 H2A 112.0 . . ?
Co1 O2 H2B 111.6 . . ?
H2A O2 H2B 102.1 . . ?
Co1 O3 H3A 111.9 . . ?
Co1 O3 H3B 111.6 . . ?
H3A O3 H3B 102.1 . . ?
C1 N1 Co1 127.83(16) . . ?
C1 N1 C5 117.85(19) . . ?
C5 N1 Co1 114.18(14) . . ?
C6 N2 Co1 114.96(14) . . ?
C6 N2 C10 118.9(2) . . ?
C10 N2 Co1 126.04(16) . . ?
C12 N3 Co1 126.23(16) . . ?
C12 N3 C16 118.7(2) . . ?
C16 N3 Co1 114.73(15) . . ?
C17 N4 Co1 114.94(16) . . ?
C21 N4 Co1 127.44(16) . . ?
C21 N4 C17 117.3(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 115.60(18) . . ?
C4 C5 C6 122.6(2) . . ?
N2 C6 C5 116.19(18) . . ?
N2 C6 C7 121.7(2) . . ?
C7 C6 C5 122.1(2) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 121.8(2) . . ?
N2 C10 C11 122.2(2) . . ?
C9 C10 C11 116.0(2) . . ?
O1 C11 C10 116.9(3) . . ?
O1 C11 C12 116.6(2) . . ?
C12 C11 C10 126.4(2) . . ?
N3 C12 C11 122.0(2) . . ?
N3 C12 C13 121.4(3) . . ?
C13 C12 C11 116.6(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N3 C16 C15 122.0(3) . . ?
N3 C16 C17 116.45(19) . . ?
C15 C16 C17 121.6(2) . . ?
N4 C17 C16 115.5(2) . . ?
N4 C17 C18 121.2(3) . . ?
C18 C17 C16 123.2(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N4 C21 C20 123.7(3) . . ?
N4 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
F1 B1 F2 108.9(2) . . ?
F3 B1 F1 108.95(19) . . ?
F3 B1 F2 108.86(19) . . ?
F3 B1 F4 110.0(2) . . ?
F4 B1 F1 110.2(2) . . ?
F4 B1 F2 109.84(18) . . ?
F5 B2 F7 99.4(4) . . ?
F5B B2 F8B 99.6(3) . . ?
F6 B2 F5 113.3(4) . . ?
F6 B2 F7 110.6(4) . . ?
F6 B2 F8 136.1(5) . . ?
F6B B2 F5B 111.2(3) . . ?
F6B B2 F8B 111.3(3) . . ?
F7B B2 F5B 111.9(6) . . ?
F7B B2 F6B 123.4(6) . . ?
F7B B2 F8B 95.7(5) . . ?
F8 B2 F5 94.6(5) . . ?
F8 B2 F7 96.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_ria190627_rudimebpy3cl3_22632_h7_3_mo_bs
_database_code_depnum_ccdc_archive 'CCDC 1986521'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N6 Ru, 2(C7 H4 N O3 S), 4(H2 O)'
_chemical_formula_sum            'C50 H52 N8 O10 Ru S2'
_chemical_formula_weight         1090.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H40 N8 S2 Ru O10 '
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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.96129(12)
_cell_length_b                   14.02802(17)
_cell_length_c                   16.6813(2)
_cell_angle_alpha                94.3044(10)
_cell_angle_beta                 103.1817(10)
_cell_angle_gamma                102.6242(10)
_cell_volume                     2415.90(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40324
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      35.5900
_cell_measurement_theta_min      2.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -22 0.0499
1 -2 22 0.0550
-11 -3 -9 0.1073
-6 8 -19 0.0830
-13 13 7 0.1185
15 -5 -4 0.0754
7 1 -23 0.0697
13 6 -7 0.1292
10 11 2 0.1638
14 2 -1 0.1017
-15 1 3 0.1166
-9 9 19 0.0981
1 2 22 0.0745
5 -9 19 0.0902
0 -11 20 0.1026
13 -13 4 0.0885
4 12 -19 0.1536
9 -9 -19 0.0770
-9 5 -15 0.0884
-6 -16 3 0.1724
0 -16 15 0.1321
-13 -6 -1 0.1218
-9 11 -13 0.1046
-1 8 20 0.1074

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.105
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
-1.3654 2.0589 -22.3122 0.8821 0.3664 0.2961
1.4527 -2.0182 22.2666 -0.8803 -0.3656 -0.3024
-10.9471 -3.3461 -9.3400 0.3672 0.1535 0.9174
-5.9928 7.9945 -18.9873 0.9339 -0.0124 0.4099
-13.3196 13.0229 6.7638 0.1614 -0.8706 0.4648
15.4226 -5.1438 -4.1658 -0.0991 0.5381 -0.8370
6.9932 0.9992 -22.9865 0.8087 0.5564 -0.2205
13.2755 6.1581 -6.6100 0.2640 0.1084 -0.9584
9.8091 10.5576 2.4530 0.0591 -0.3119 -0.9483
13.9852 1.9967 -0.9992 -0.0429 0.1661 -0.9631
-14.9841 1.0007 2.9986 0.0453 -0.3427 0.9285
-8.9906 8.9925 18.9909 -0.4191 -0.8993 0.1411
0.9984 1.9974 21.9876 -0.7758 -0.5258 -0.3727
4.9938 -8.9935 18.9871 -0.9474 0.0359 -0.3181
-0.0009 -10.9913 19.9862 -0.9846 0.0138 0.0515
12.9856 -12.9904 3.9949 -0.5549 0.6375 -0.5685
3.9967 11.9899 -18.9866 0.9345 -0.0103 -0.3526
8.9906 -8.9925 -18.9909 0.4191 0.8993 -0.1411
-8.9899 4.9973 -14.9902 0.7457 -0.0260 0.6386
-5.9943 -15.9857 2.9951 -0.4161 0.4729 0.7732
-0.0010 -15.9868 14.9881 -0.9122 0.3165 0.2384
-12.5338 -6.3838 -0.5124 -0.0127 0.0624 0.9980
-8.9897 10.9920 -12.9902 0.8065 -0.3051 0.4607
-0.9992 7.9925 19.9900 -0.5496 -0.7527 -0.3723

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.386
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  -6.00   0.50   11.00    --   14.35 -19.00  30.00   78
  2  ω    -14.00  22.00   0.50   11.00    --   14.35 -38.00  60.00   72
  3  ω    -22.00  28.00   0.50   11.00    --   14.35 -57.00 -60.00  100
  4  ω    -41.00  -6.00   0.50   11.00    --  -15.76 -60.00 -47.06   70
  5  ω    -28.00  -2.00   0.50   11.00    --  -15.76 -59.00-171.02   52
  6  ω    -82.00 -15.00   0.50   11.00    --  -15.76 -60.00 -75.24  134
  7  ω    -85.00 -36.00   0.50   11.00    --  -15.76 -59.00-171.02   98
  8  ω    -88.00 -36.00   0.50   11.00    --  -15.76 -57.00-120.00  104
  9  ω    -93.00  -9.00   0.50   11.00    --  -15.76 -38.00 -30.00  168
 10  ω    -73.00 -14.00   0.50   11.00    --  -15.76 -59.00  92.77  118
 11  ω    -84.00  -4.00   0.50   11.00    --  -15.76 -59.00 133.17  160
 12  ω    -88.00 -18.00   0.50   11.00    --  -15.76 -57.00  30.00  140
 13  ω     40.00  67.00   0.50   11.00    --   14.35  38.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089107000
_diffrn_orient_matrix_UB_12      0.0224522000
_diffrn_orient_matrix_UB_13      -0.0369172000
_diffrn_orient_matrix_UB_21      0.0160189000
_diffrn_orient_matrix_UB_22      -0.0395321000
_diffrn_orient_matrix_UB_23      -0.0210491000
_diffrn_orient_matrix_UB_31      -0.0660118000
_diffrn_orient_matrix_UB_32      -0.0257914000
_diffrn_orient_matrix_UB_33      -0.0116102000
_diffrn_oxdiff_digest_frames     
;
01a47ac3fed4263d4ad52091f485726e3a013480c36
;
_diffrn_oxdiff_digest_hkl        
;
01b97890f8f52152981792cf8a0fcfb76213c5
;
_diffrn_radiation_monochromator  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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17383
_reflns_number_total             19867
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         19867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.035
_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)+(0.0330P)²+1.5735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0760
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O67(H67A), O68(H68A), O69(H69A,H69B), O70(H70A,H70B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C17(H17), C19(H19),
 C20(H20), C23(H23), C25(H25), C26(H26), C31(H31), C33(H33), C34(H34), C37(H37),
  C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C56(H56),
 C57(H57), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
Ru1 Ru 0.27562(2) 0.26301(2) 0.68969(2) 0.00894(2) Uani 1 1 d . . . . .
S49 S 0.37072(3) -0.15621(2) 0.67847(2) 0.01277(5) Uani 1 1 d . . . . .
S61 S 0.96147(3) 0.74814(2) 1.02245(2) 0.01518(5) Uani 1 1 d . . . . .
O50 O 0.35534(10) -0.19560(7) 0.59272(6) 0.01972(18) Uani 1 1 d . . . . .
O51 O 0.25238(9) -0.14386(8) 0.69706(6) 0.02110(19) Uani 1 1 d . . . . .
O54 O 0.68540(9) -0.00745(7) 0.79745(6) 0.02016(18) Uani 1 1 d . . . . .
O62 O 1.04359(11) 0.72470(8) 1.09598(6) 0.0255(2) Uani 1 1 d . . . . .
O63 O 0.85180(10) 0.78109(8) 1.03741(7) 0.02268(19) Uani 1 1 d . . . . .
O66 O 0.95011(10) 0.62855(8) 0.81823(6) 0.02276(19) Uani 1 1 d . . . . .
O67 O 0.85358(12) 0.42828(8) 0.82494(7) 0.0272(2) Uani 1 1 d . . . . .
H67A H 0.8889 0.4897 0.8336 0.041 Uiso 1 1 d G . . . .
H67B H 0.898(2) 0.4023(18) 0.8583(15) 0.045(7) Uiso 1 1 d . . . . .
O68 O 0.84185(12) 0.32094(9) 0.67375(7) 0.0282(2) Uani 1 1 d . . . . .
H68A H 0.8024 0.2703 0.6907 0.042 Uiso 1 1 d G . . . .
H68B H 0.853(2) 0.3614(16) 0.7129(14) 0.033(6) Uiso 1 1 d . . . . .
O69 O 0.65271(11) 0.34221(8) 0.53853(6) 0.0243(2) Uani 1 1 d . . . . .
H69A H 0.7119 0.3369 0.5796 0.036 Uiso 1 1 d G . . . .
H69B H 0.6570 0.3020 0.4992 0.036 Uiso 1 1 d G . . . .
O70 O 0.73177(12) 0.18827(8) 0.76713(7) 0.0279(2) Uani 1 1 d . . . . .
H70A H 0.7880 0.2149 0.8118 0.042 Uiso 1 1 d G . . . .
H70B H 0.7149 0.1270 0.7717 0.042 Uiso 1 1 d G . . . .
N1 N 0.13363(9) 0.14284(7) 0.69554(6) 0.01061(16) Uani 1 1 d . . . . .
N7 N 0.30152(9) 0.15965(7) 0.60488(6) 0.01088(16) Uani 1 1 d . . . . .
N15 N 0.17025(9) 0.31353(7) 0.59081(6) 0.01144(16) Uani 1 1 d . . . . .
N21 N 0.41359(9) 0.37825(7) 0.67038(6) 0.01084(16) Uani 1 1 d . . . . .
N29 N 0.24750(9) 0.35841(7) 0.77998(6) 0.01075(16) Uani 1 1 d . . . . .
N35 N 0.38462(9) 0.22736(7) 0.79578(6) 0.01075(16) Uani 1 1 d . . . . .
N52 N 0.48479(11) -0.05743(8) 0.70620(7) 0.01605(18) Uani 1 1 d . . . . .
N64 N 0.91924(11) 0.65834(8) 0.94839(7) 0.01732(19) Uani 1 1 d . . . . .
C2 C 0.12463(11) 0.05965(8) 0.64452(7) 0.01118(18) Uani 1 1 d . . . . .
C3 C 0.03473(11) -0.02755(9) 0.64330(7) 0.01375(19) Uani 1 1 d . . . . .
H3 H 0.0299 -0.0842 0.6066 0.016 Uiso 1 1 calc R . . . .
C4 C -0.04835(11) -0.03239(9) 0.69551(8) 0.0140(2) Uani 1 1 d . . . . .
C5 C -0.03609(11) 0.05258(9) 0.74877(8) 0.0147(2) Uani 1 1 d . . . . .
H5 H -0.0898 0.0519 0.7862 0.018 Uiso 1 1 calc R . . . .
C6 C 0.05424(11) 0.13790(9) 0.74718(7) 0.01310(19) Uani 1 1 d . . . . .
H6 H 0.0608 0.1951 0.7837 0.016 Uiso 1 1 calc R . . . .
C8 C 0.21631(10) 0.06990(8) 0.59173(7) 0.01083(18) Uani 1 1 d . . . . .
C9 C 0.21748(11) -0.00469(9) 0.53243(7) 0.01343(19) Uani 1 1 d . . . . .
H9 H 0.1578 -0.0669 0.5253 0.016 Uiso 1 1 calc R . . . .
C10 C 0.30536(11) 0.01078(9) 0.48316(7) 0.01340(19) Uani 1 1 d . . . . .
C11 C 0.39148(12) 0.10307(9) 0.49721(7) 0.0148(2) Uani 1 1 d . . . . .
H11 H 0.4528 0.1170 0.4650 0.018 Uiso 1 1 calc R . . . .
C12 C 0.38785(11) 0.17458(9) 0.55809(7) 0.01369(19) Uani 1 1 d . . . . .
H12 H 0.4485 0.2366 0.5672 0.016 Uiso 1 1 calc R . . . .
C13 C -0.14649(13) -0.12595(10) 0.69354(9) 0.0205(2) Uani 1 1 d . . . . .
H13A H -0.1471 -0.1384 0.7505 0.031 Uiso 1 1 calc GR . . . .
H13B H -0.1245 -0.1808 0.6647 0.031 Uiso 1 1 calc GR . . . .
H13C H -0.2321 -0.1199 0.6641 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.30525(13) -0.06904(10) 0.41823(8) 0.0175(2) Uani 1 1 d . . . . .
H14A H 0.3171 -0.1279 0.4441 0.026 Uiso 1 1 calc GR . . . .
H14B H 0.3759 -0.0465 0.3919 0.026 Uiso 1 1 calc GR . . . .
H14C H 0.2227 -0.0850 0.3761 0.026 Uiso 1 1 calc GR . . . .
C16 C 0.23488(11) 0.39351(8) 0.56349(7) 0.01152(18) Uani 1 1 d . . . . .
C17 C 0.17607(12) 0.43410(9) 0.49571(7) 0.0145(2) Uani 1 1 d . . . . .
H17 H 0.2231 0.4909 0.4787 0.017 Uiso 1 1 calc R . . . .
C18 C 0.04844(12) 0.39142(10) 0.45297(7) 0.0161(2) Uani 1 1 d . . . . .
C19 C -0.01767(12) 0.31015(10) 0.48238(8) 0.0178(2) Uani 1 1 d . . . . .
H19 H -0.1053 0.2797 0.4555 0.021 Uiso 1 1 calc R . . . .
C20 C 0.04531(11) 0.27435(9) 0.55092(8) 0.0156(2) Uani 1 1 d . . . . .
H20 H -0.0015 0.2198 0.5708 0.019 Uiso 1 1 calc R . . . .
C22 C 0.37091(11) 0.43225(8) 0.61028(7) 0.01120(18) Uani 1 1 d . . . . .
C23 C 0.44986(12) 0.51715(9) 0.59492(7) 0.01401(19) Uani 1 1 d . . . . .
H23 H 0.4175 0.5528 0.5520 0.017 Uiso 1 1 calc R . . . .
C24 C 0.57669(12) 0.54976(9) 0.64271(8) 0.0148(2) Uani 1 1 d . . . . .
C25 C 0.62145(11) 0.49170(9) 0.70115(8) 0.0162(2) Uani 1 1 d . . . . .
H25 H 0.7088 0.5100 0.7328 0.019 Uiso 1 1 calc R . . . .
C26 C 0.53867(11) 0.40715(9) 0.71324(7) 0.0141(2) Uani 1 1 d . . . . .
H26 H 0.5711 0.3681 0.7532 0.017 Uiso 1 1 calc R . . . .
C27 C -0.01418(14) 0.43129(12) 0.37722(8) 0.0244(3) Uani 1 1 d . . . . .
H27A H -0.0102 0.3919 0.3272 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.0315 0.5000 0.3784 0.037 Uiso 1 1 calc GR . . . .
H27C H -0.1046 0.4280 0.3766 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.65911(13) 0.64688(10) 0.63397(9) 0.0209(2) Uani 1 1 d . . . . .
H28A H 0.6412 0.6573 0.5754 0.031 Uiso 1 1 calc GR . . . .
H28B H 0.7504 0.6470 0.6540 0.031 Uiso 1 1 calc GR . . . .
H28C H 0.6396 0.6999 0.6668 0.031 Uiso 1 1 calc GR . . . .
C30 C 0.31470(11) 0.35744(8) 0.85906(7) 0.01101(18) Uani 1 1 d . . . . .
C31 C 0.31178(12) 0.42369(9) 0.92458(7) 0.0145(2) Uani 1 1 d . . . . .
H31 H 0.3609 0.4219 0.9791 0.017 Uiso 1 1 calc R . . . .
C32 C 0.23767(12) 0.49262(9) 0.91114(8) 0.0154(2) Uani 1 1 d . . . . .
C33 C 0.16850(12) 0.49212(9) 0.82975(8) 0.0162(2) Uani 1 1 d . . . . .
H33 H 0.1167 0.5379 0.8175 0.019 Uiso 1 1 calc R . . . .
C34 C 0.17532(12) 0.42496(9) 0.76699(8) 0.0147(2) Uani 1 1 d . . . . .
H34 H 0.1269 0.4257 0.7121 0.018 Uiso 1 1 calc R . . . .
C36 C 0.38571(11) 0.27954(8) 0.86836(7) 0.01161(18) Uani 1 1 d . . . . .
C37 C 0.44585(12) 0.25721(9) 0.94470(7) 0.0158(2) Uani 1 1 d . . . . .
H37 H 0.4446 0.2946 0.9943 0.019 Uiso 1 1 calc R . . . .
C38 C 0.50793(12) 0.18062(10) 0.94926(7) 0.0169(2) Uani 1 1 d . . . . .
C39 C 0.50631(13) 0.12815(10) 0.87462(8) 0.0171(2) Uani 1 1 d . . . . .
H39 H 0.5476 0.0752 0.8750 0.021 Uiso 1 1 calc R . . . .
C40 C 0.44473(12) 0.15305(9) 0.79999(7) 0.0146(2) Uani 1 1 d . . . . .
H40 H 0.4448 0.1164 0.7498 0.018 Uiso 1 1 calc R . . . .
C41 C 0.22965(15) 0.56240(10) 0.98136(9) 0.0234(3) Uani 1 1 d . . . . .
H41A H 0.1424 0.5455 0.9900 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.2489 0.6300 0.9678 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.2924 0.5573 1.0321 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.57321(17) 0.15534(13) 1.03127(9) 0.0293(3) Uani 1 1 d . . . . .
H42A H 0.5792 0.2076 1.0755 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.6602 0.1492 1.0302 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.5230 0.0928 1.0418 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.44421(11) -0.23146(9) 0.74511(7) 0.01258(19) Uani 1 1 d . . . . .
C44 C 0.40058(12) -0.32876(9) 0.75667(8) 0.0165(2) Uani 1 1 d . . . . .
H44 H 0.3165 -0.3663 0.7284 0.020 Uiso 1 1 calc R . . . .
C45 C 0.48561(13) -0.36892(10) 0.81155(8) 0.0187(2) Uani 1 1 d . . . . .
H45 H 0.4591 -0.4354 0.8210 0.022 Uiso 1 1 calc R . . . .
C46 C 0.60931(13) -0.31309(10) 0.85293(8) 0.0184(2) Uani 1 1 d . . . . .
H46 H 0.6666 -0.3426 0.8887 0.022 Uiso 1 1 calc R . . . .
C47 C 0.64937(12) -0.21448(10) 0.84220(8) 0.0167(2) Uani 1 1 d . . . . .
H47 H 0.7323 -0.1758 0.8716 0.020 Uiso 1 1 calc R . . . .
C48 C 0.56492(11) -0.17442(9) 0.78738(7) 0.01302(19) Uani 1 1 d . . . . .
C53 C 0.58511(12) -0.07141(9) 0.76422(7) 0.0147(2) Uani 1 1 d . . . . .
C55 C 1.05313(11) 0.83588(9) 0.97452(7) 0.01407(19) Uani 1 1 d . . . . .
C56 C 1.11838(13) 0.93343(9) 1.00187(8) 0.0187(2) Uani 1 1 d . . . . .
H56 H 1.1227 0.9640 1.0556 0.022 Uiso 1 1 calc R . . . .
C57 C 1.17756(13) 0.98478(10) 0.94662(9) 0.0210(2) Uani 1 1 d . . . . .
H57 H 1.2216 1.0522 0.9624 0.025 Uiso 1 1 calc R . . . .
C58 C 1.17282(13) 0.93839(11) 0.86870(9) 0.0207(2) Uani 1 1 d . . . . .
H58 H 1.2147 0.9746 0.8326 0.025 Uiso 1 1 calc R . . . .
C59 C 1.10781(12) 0.83990(10) 0.84283(8) 0.0185(2) Uani 1 1 d . . . . .
H59 H 1.1057 0.8083 0.7900 0.022 Uiso 1 1 calc R . . . .
C60 C 1.04623(11) 0.78945(9) 0.89664(7) 0.0143(2) Uani 1 1 d . . . . .
C65 C 0.96754(12) 0.68452(9) 0.88336(8) 0.0163(2) Uani 1 1 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
Ru1 N1 2.0545(10) . ?
Ru1 N7 2.0590(10) . ?
Ru1 N15 2.0546(10) . ?
Ru1 N21 2.0581(10) . ?
Ru1 N29 2.0602(10) . ?
Ru1 N35 2.0589(10) . ?
S49 O50 1.4529(9) . ?
S49 O51 1.4431(10) . ?
S49 N52 1.6063(11) . ?
S49 C43 1.7715(12) . ?
S61 O62 1.4522(10) . ?
S61 O63 1.4434(11) . ?
S61 N64 1.6057(11) . ?
S61 C55 1.7712(12) . ?
O54 C53 1.2398(15) . ?
O66 C65 1.2430(15) . ?
N1 C2 1.3632(15) . ?
N1 C6 1.3522(14) . ?
N7 C8 1.3626(14) . ?
N7 C12 1.3503(15) . ?
N15 C16 1.3583(15) . ?
N15 C20 1.3493(15) . ?
N21 C22 1.3612(14) . ?
N21 C26 1.3497(14) . ?
N29 C30 1.3590(14) . ?
N29 C34 1.3488(15) . ?
N35 C36 1.3632(14) . ?
N35 C40 1.3475(15) . ?
N52 C53 1.3496(17) . ?
N64 C65 1.3522(17) . ?
C2 C3 1.3885(16) . ?
C2 C8 1.4716(16) . ?
C3 C4 1.3914(17) . ?
C4 C5 1.3945(17) . ?
C4 C13 1.4971(17) . ?
C5 C6 1.3828(16) . ?
C8 C9 1.3892(16) . ?
C9 C10 1.3954(16) . ?
C10 C11 1.3934(17) . ?
C10 C14 1.4978(17) . ?
C11 C12 1.3864(17) . ?
C16 C17 1.3938(16) . ?
C16 C22 1.4762(15) . ?
C17 C18 1.3924(17) . ?
C18 C19 1.3965(19) . ?
C18 C27 1.5031(18) . ?
C19 C20 1.3834(17) . ?
C22 C23 1.3890(16) . ?
C23 C24 1.3927(17) . ?
C24 C25 1.3893(18) . ?
C24 C28 1.4984(17) . ?
C25 C26 1.3855(17) . ?
C30 C31 1.3913(16) . ?
C30 C36 1.4718(16) . ?
C31 C32 1.3922(17) . ?
C32 C33 1.3945(18) . ?
C32 C41 1.5001(18) . ?
C33 C34 1.3812(17) . ?
C36 C37 1.3863(16) . ?
C37 C38 1.3897(17) . ?
C38 C39 1.3924(17) . ?
C38 C42 1.4989(18) . ?
C39 C40 1.3829(17) . ?
C43 C44 1.3874(17) . ?
C43 C48 1.3839(16) . ?
C44 C45 1.3935(18) . ?
C45 C46 1.3986(19) . ?
C46 C47 1.3951(19) . ?
C47 C48 1.3883(17) . ?
C48 C53 1.5065(17) . ?
C55 C56 1.3864(18) . ?
C55 C60 1.3871(17) . ?
C56 C57 1.3990(19) . ?
C57 C58 1.394(2) . ?
C58 C59 1.394(2) . ?
C59 C60 1.3876(18) . ?
C60 C65 1.5062(18) . ?

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 Ru1 N7 79.12(4) . . ?
N1 Ru1 N15 97.02(4) . . ?
N1 Ru1 N21 173.84(4) . . ?
N1 Ru1 N29 97.67(4) . . ?
N1 Ru1 N35 86.54(4) . . ?
N7 Ru1 N29 175.80(4) . . ?
N15 Ru1 N7 87.32(4) . . ?
N15 Ru1 N21 79.02(4) . . ?
N15 Ru1 N29 95.80(4) . . ?
N15 Ru1 N35 173.77(4) . . ?
N21 Ru1 N7 95.89(4) . . ?
N21 Ru1 N29 87.48(4) . . ?
N21 Ru1 N35 97.84(4) . . ?
N35 Ru1 N7 98.40(4) . . ?
N35 Ru1 N29 78.61(4) . . ?
O50 S49 N52 111.16(6) . . ?
O50 S49 C43 109.19(6) . . ?
O51 S49 O50 113.93(6) . . ?
O51 S49 N52 112.38(6) . . ?
O51 S49 C43 111.36(6) . . ?
N52 S49 C43 97.63(6) . . ?
O62 S61 N64 110.97(6) . . ?
O62 S61 C55 110.50(6) . . ?
O63 S61 O62 114.13(7) . . ?
O63 S61 N64 111.89(6) . . ?
O63 S61 C55 110.33(6) . . ?
N64 S61 C55 97.87(6) . . ?
C2 N1 Ru1 115.49(7) . . ?
C6 N1 Ru1 126.33(8) . . ?
C6 N1 C2 118.10(10) . . ?
C8 N7 Ru1 115.51(7) . . ?
C12 N7 Ru1 126.38(8) . . ?
C12 N7 C8 117.95(10) . . ?
C16 N15 Ru1 115.73(7) . . ?
C20 N15 Ru1 126.27(8) . . ?
C20 N15 C16 117.99(10) . . ?
C22 N21 Ru1 115.50(7) . . ?
C26 N21 Ru1 126.63(8) . . ?
C26 N21 C22 117.81(10) . . ?
C30 N29 Ru1 116.15(7) . . ?
C34 N29 Ru1 126.01(8) . . ?
C34 N29 C30 117.70(10) . . ?
C36 N35 Ru1 115.64(7) . . ?
C40 N35 Ru1 126.06(8) . . ?
C40 N35 C36 118.06(10) . . ?
C53 N52 S49 111.24(9) . . ?
C65 N64 S61 111.09(9) . . ?
N1 C2 C3 121.63(10) . . ?
N1 C2 C8 115.04(10) . . ?
C3 C2 C8 123.32(10) . . ?
C2 C3 C4 120.34(11) . . ?
C3 C4 C5 117.44(11) . . ?
C3 C4 C13 120.44(11) . . ?
C5 C4 C13 122.12(11) . . ?
C6 C5 C4 120.05(11) . . ?
N1 C6 C5 122.41(11) . . ?
N7 C8 C2 114.73(10) . . ?
N7 C8 C9 121.59(10) . . ?
C9 C8 C2 123.68(10) . . ?
C8 C9 C10 120.69(11) . . ?
C9 C10 C14 120.74(11) . . ?
C11 C10 C9 116.96(11) . . ?
C11 C10 C14 122.30(11) . . ?
C12 C11 C10 120.17(11) . . ?
N7 C12 C11 122.63(11) . . ?
N15 C16 C17 121.80(10) . . ?
N15 C16 C22 114.84(10) . . ?
C17 C16 C22 123.36(10) . . ?
C18 C17 C16 120.02(11) . . ?
C17 C18 C19 117.67(11) . . ?
C17 C18 C27 120.62(12) . . ?
C19 C18 C27 121.71(12) . . ?
C20 C19 C18 119.58(11) . . ?
N15 C20 C19 122.89(11) . . ?
N21 C22 C16 114.68(10) . . ?
N21 C22 C23 122.20(10) . . ?
C23 C22 C16 123.12(10) . . ?
C22 C23 C24 119.64(11) . . ?
C23 C24 C28 120.66(12) . . ?
C25 C24 C23 117.79(11) . . ?
C25 C24 C28 121.48(11) . . ?
C26 C25 C24 119.96(11) . . ?
N21 C26 C25 122.42(11) . . ?
N29 C30 C31 121.61(10) . . ?
N29 C30 C36 114.18(10) . . ?
C31 C30 C36 124.19(10) . . ?
C30 C31 C32 120.68(11) . . ?
C31 C32 C33 116.98(11) . . ?
C31 C32 C41 121.51(12) . . ?
C33 C32 C41 121.49(12) . . ?
C34 C33 C32 119.92(11) . . ?
N29 C34 C33 123.09(11) . . ?
N35 C36 C30 115.04(10) . . ?
N35 C36 C37 121.55(10) . . ?
C37 C36 C30 123.38(10) . . ?
C36 C37 C38 120.54(11) . . ?
C37 C38 C39 117.27(11) . . ?
C37 C38 C42 121.24(11) . . ?
C39 C38 C42 121.48(12) . . ?
C40 C39 C38 120.06(11) . . ?
N35 C40 C39 122.52(11) . . ?
C44 C43 S49 131.07(9) . . ?
C48 C43 S49 106.43(9) . . ?
C48 C43 C44 122.49(11) . . ?
C43 C44 C45 117.07(11) . . ?
C44 C45 C46 121.13(12) . . ?
C47 C46 C45 120.67(12) . . ?
C48 C47 C46 118.25(11) . . ?
C43 C48 C47 120.34(11) . . ?
C43 C48 C53 111.02(10) . . ?
C47 C48 C53 128.63(11) . . ?
O54 C53 N52 125.10(12) . . ?
O54 C53 C48 121.28(11) . . ?
N52 C53 C48 113.61(10) . . ?
C56 C55 S61 131.00(10) . . ?
C56 C55 C60 122.67(12) . . ?
C60 C55 S61 106.29(9) . . ?
C55 C56 C57 116.83(12) . . ?
C58 C57 C56 120.93(12) . . ?
C59 C58 C57 121.25(12) . . ?
C60 C59 C58 117.97(12) . . ?
C55 C60 C59 120.31(12) . . ?
C55 C60 C65 111.07(11) . . ?
C59 C60 C65 128.62(11) . . ?
O66 C65 N64 124.22(12) . . ?
O66 C65 C60 122.11(12) . . ?
N64 C65 C60 113.67(11) . . ?

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
O67 H67A O66 0.85 1.97 2.7977(16) 163.2 .
O67 H67B O62 0.81(3) 2.16(3) 2.9018(16) 152(2) 2_767
O68 H68A O70 0.85 1.96 2.7671(16) 158.8 .
O68 H68B O67 0.80(2) 2.02(2) 2.8003(16) 163(2) .
O69 H69A O68 0.85 1.93 2.7773(16) 177.9 .
O69 H69B O50 0.85 2.02 2.8614(14) 172.4 2_656
O70 H70A O62 0.85 2.08 2.9105(15) 166.2 2_767
O70 H70B O54 0.85 1.94 2.7871(15) 172.5 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.831
