# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ga_cbl30
_database_code_depnum_ccdc_archive 'CCDC 2056218'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19

_audit_block_code                co_cbl30
_audit_block_refno               3476
_audit_block_usercomment         'CB557, plate, black'

_audit_creation_method           
;
encif (version 1.111)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2019.11.22 svn.r41b7951 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H26 Co N3 O3'
_chemical_formula_sum            'C23 H26 Co N3 O3'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         451.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C23 H26 Co N3 O3'
_chemical_oxdiff_usercomment     'CB557, plate, black'
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.
;

_cell_length_a                   6.15132(13)
_cell_length_b                   19.7189(3)
_cell_length_c                   52.8650(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6412.4(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    23265
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      67.5870
_cell_measurement_theta_min      3.3820
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    6.534
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -10 0.0601
-2 -1 28 0.0379
-1 -12 1 0.0809
3 -9 9 0.0433
0 0 34 0.0113
4 -3 11 0.0265
2 8 -19 0.0431
0 0 -34 0.0113
2 9 16 0.0393
0 13 -2 0.0392
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.023
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            214059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.371
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  69.00   1.00    2.50    --    0.00  57.00-180.00   90
  2  ω    -26.00  72.00   1.00    2.50    --    0.00  38.00 -90.00   98
  3  ω    -26.00  72.00   1.00    2.50    --    0.00  38.00   0.00   98
  4  ω    -70.00  30.00   1.00    2.50    --    0.00 -77.00 -60.00  100
  5  ω    -33.00  12.00   1.00    2.50    --   14.00 108.00  48.13   45
  6  ω    -18.00  17.00   1.00    2.50    --   26.00 103.00  94.38   35
  7  ω    -10.00  17.00   1.00    7.50    --   34.00 104.00 -77.09   27
  8  ω     -2.00  24.00   1.00    7.50    --   38.00  96.00  25.93   26
  9  ω      5.00  32.00   1.00    7.50    --   42.00  90.00-129.42   27
 10  ω      5.00  32.00   1.00    7.50    --   42.00  90.00  60.30   27
 11  ω      6.00  33.00   1.00    7.50    --   42.00  88.00 140.52   27
 12  ω     12.00  38.00   1.00    7.50    --   46.00  84.00  78.04   26
 13  ω     12.00  38.00   1.00    7.50    --   46.00  84.00-163.79   26
 14  ω     18.00  45.00   1.00    7.50    --   50.00  80.00 -32.40   27
 15  ω     17.00  45.00   1.00    7.50    --   50.00  82.00-174.45   28
 16  ω     19.00  45.00   1.00    7.50    --   50.00  79.00 -49.40   26
 17  ω     24.00 124.00   1.00    7.50    --   54.00  77.00 -67.98  100
 18  ω     24.00 124.00   1.00    7.50    --   54.00  77.00  30.00  100
 19  ω     23.00 111.00   1.00    7.50    --   54.00-125.00-150.00   88
 20  ω      1.00  96.00   1.00    7.50    --   54.00 -99.00-120.00   95
 21  ω    -16.00  84.00   1.00    7.50    --   54.00 -77.00   0.00  100
 22  ω     24.00 124.00   1.00    7.50    --   54.00  77.00-160.24  100
 23  ω     24.00 124.00   1.00    7.50    --   54.00  77.00  60.00  100
 24  ω     24.00 124.00   1.00    7.50    --   54.00  77.00   0.00  100
 25  ω     28.00 128.00   1.00    7.50    --   58.00  77.00 -96.06  100
 26  ω     29.00 128.00   1.00    7.50    --   58.00  76.00  70.43   99
 27  ω     29.00 128.00   1.00    7.50    --   58.00  76.00 -99.98   99
 28  ω     29.00 128.00   1.00    7.50    --   58.00  76.00 115.75   99
 29  ω     30.00 127.00   1.00    7.50    --   58.00  73.00 136.14   97
 30  ω     32.00 127.00   1.00    7.50    --   58.00  70.00  15.77   95
 31  ω     29.00 128.00   1.00    7.50    --   58.00  75.00-164.37   99
 32  ω     32.00 127.00   1.00    7.50    --   58.00  70.00  97.34   95
 33  ω     33.00 132.00   1.00    7.50    --   62.00  76.00 139.32   99
 34  ω     35.00 131.00   1.00    7.50    --   62.00  71.00  59.58   96
 35  ω     33.00 132.00   1.00    7.50    --   62.00  75.00-167.74   99
 36  ω     36.00 136.00   1.00    7.50    --   66.00  77.00  65.06  100
 37  ω     37.00 136.00   1.00    7.50    --   66.00  75.00  91.73   99
 38  ω     36.00 136.00   1.00    7.50    --   66.00  77.00 106.20  100
 39  ω     39.00 135.00   1.00    7.50    --   66.00  71.00 -53.79   96
 40  ω     36.00 136.00   1.00    7.50    --   66.00  77.00  21.78  100
 41  ω     36.00 136.00   1.00    7.50    --   66.00  77.00-128.27  100
 42  ω     39.00 135.00   1.00    7.50    --   66.00  72.00 -77.76   96
 43  ω     37.00 136.00   1.00    7.50    --   66.00  76.00 133.12   99
 44  ω     37.00 136.00   1.00    7.50    --   66.00  75.00  -0.36   99
 45  ω     41.00 140.00   1.00    7.50    --   70.00  76.00  48.73   99
 46  ω     42.00 140.00   1.00    7.50    --   70.00  74.00 -33.22   98
 47  ω     42.00 102.00   1.00    7.50    --   70.00  74.00-177.60   60
 48  ω     40.00  66.00   1.00    7.50    --   70.00  77.00 152.25   26
 49  ω     42.00  75.00   1.00    7.50    --   70.00  75.00 -62.63   33
 50  ω     43.00 129.00   1.00    7.50    --   70.00  74.00 109.79   86
 51  ω     45.00  71.00   1.00    7.50    --   74.00  75.00-137.78   26
 52  ω     45.00  71.00   1.00    7.50    --   74.00  76.00-171.91   26
 53  ω     49.00 140.00   1.00    7.50    --   74.00  69.00 -11.74   91
 54  ω     44.00  70.00   1.00    7.50    --   74.00  77.00 -95.14   26
 55  ω    118.00 144.00   1.00    7.50    --   74.00  77.00 -95.14   26
 56  ω     47.00  72.00   1.00    7.50    --   74.00  74.00  59.06   25
 57  ω     46.00  77.00   1.00    7.50    --   74.00  73.00   9.99   31
 58  ω     45.00  72.00   1.00    7.50    --   74.00  75.00 128.16   27
 59  ω     46.00  72.00   1.00    7.50    --   74.00  76.00  90.74   26
 60  ω     46.00  71.00   1.00    7.50    --   74.00  75.00 155.29   25
 61  ω     59.00  86.00   1.00    7.50    --   78.00  72.00-117.23   27
 62  ω     50.00  78.00   1.00    7.50    --   78.00  74.00  18.10   28
 63  ω     52.00  84.00   1.00    7.50    --   78.00  70.00  78.18   32
 64  ω     55.00  93.00   1.00   15.00    --   82.00  71.00-104.56   38
 65  ω     58.00  85.00   1.00   15.00    --   82.00  69.00-143.09   27
 66  ω     64.00  91.00   1.00   15.00    --   82.00  68.00  57.94   27
 67  ω     56.00  81.00   1.00   15.00    --   82.00  71.00 141.11   25
 68  ω     56.00  83.00   1.00   15.00    --   82.00  72.00 144.83   27
 69  ω     62.00  87.00   1.00   15.00    --   82.00  60.00 115.16   25
 70  ω     53.00  79.00   1.00   15.00    --   82.00  76.00  29.26   26
 71  ω     57.00  82.00   1.00   15.00    --   86.00  77.00 146.03   25
 72  ω     64.00 153.00   1.00   15.00    --   86.00  61.00-103.98   89
 73  ω     69.00  96.00   1.00   15.00    --   86.00  75.00-179.75   27
 74  ω     57.00  83.00   1.00   15.00    --   86.00  75.00  -8.13   26
 75  ω    103.00 142.00   1.00   15.00    --   86.00  77.00  66.62   39
 76  ω     57.00  84.00   1.00   15.00    --   86.00  77.00  66.62   27
 77  ω     63.00  88.00   1.00   15.00    --   86.00  68.00 124.04   25
 78  ω     57.00  83.00   1.00   15.00    --   86.00  75.00 100.18   26
 79  ω     62.00 122.00   1.00   15.00    --   86.00  71.00 -32.94   60
 80  ω     62.00  89.00   1.00   15.00    --   86.00  70.00 169.12   27
 81  ω     60.00  86.00   1.00   15.00    --   90.00  77.00 -79.13   26
 82  ω     60.00  89.00   1.00   15.00    --   90.00  77.00 170.74   29
 83  ω     64.00  93.00   1.00   15.00    --   90.00  72.00 -64.48   29
 84  ω     70.00  97.00   1.00   15.00    --   90.00  59.00-152.63   27
 85  ω     66.00  93.00   1.00   15.00    --   90.00  71.00 -86.02   27
 86  ω     65.00  91.00   1.00   15.00    --   94.00  76.00  26.61   26
 87  ω     74.00 161.00   1.00   15.00    --   94.00  59.00-115.01   87
 88  ω     69.00  94.00   1.00   15.00    --   94.00  70.00  61.20   25
 89  ω     69.00  96.00   1.00   15.00    --   94.00  77.00  -7.07   27
 90  ω     72.00 162.00   1.00   15.00    --   94.00  63.00  90.86   90
 91  ω     70.00  97.00   1.00   15.00    --   94.00  68.00  49.67   27
 92  ω     71.00 110.00   1.00   15.00    --   94.00  67.00  76.53   39
 93  ω     67.00 125.00   1.00   15.00    --   94.00  74.00  31.84   58
 94  ω     66.00  91.00   1.00   15.00    --   94.00  76.00 119.84   25
 95  ω     64.00  90.00   1.00   15.00    --   94.00  77.00 107.80   26
 96  ω     71.00  98.00   1.00   15.00    --   94.00  64.00  -9.76   27
 97  ω     69.00  97.00   1.00   15.00    --   94.00  69.00 -57.15   28
 98  ω     77.00 102.00   1.00   15.00    --   98.00  62.00-169.50   25
 99  ω     76.00 103.00   1.00   15.00    --   98.00  62.00-143.56   27
100  ω     80.00 105.00   1.00   15.00    --  102.00  64.00 142.57   25
101  ω     86.00 111.00   1.00   15.00    --  108.00  64.00  60.00   25
102  ω     78.00 105.00   1.00   15.00    --  108.00  77.00  30.00   27
103  ω     82.00 107.00   1.00   15.00    --  108.00  71.00  -3.75   25
104  ω     81.00 111.00   1.00   15.00    --  108.00-111.00-180.00   30
105  ω     40.00  65.00   1.00   15.00    --  108.00-111.00-180.00   25
106  ω     78.00 116.00   1.00   15.00    --  108.00  77.00 120.00   38
107  ω     79.00 104.00   1.00   15.00    --  108.00  77.00 150.00   25
108  ω     78.00 147.00   1.00   15.00    --  108.00  77.00  60.00   69
109  ω    115.00 177.00   1.00   15.00    --  108.00  77.00  90.00   62
110  ω     79.00 106.00   1.00   15.00    --  108.00  77.00  90.00   27
111  ω     78.00 104.00   1.00   15.00    --  108.00  77.00-180.00   26
112  ω     78.00 104.00   1.00   15.00    --  108.00  77.00 -60.00   26
113  ω     82.00 168.00   1.00   15.00    --  108.00  77.00-150.00   86
114  ω     37.00 113.00   1.00   15.00    --  108.00-111.00  90.00   76
115  ω     87.00 174.00   1.00   15.00    --  108.00  64.00  30.00   87
116  ω     78.00 172.00   1.00   15.00    --  108.00  77.00 -30.00   94
117  ω     50.00 137.00   1.00   15.00    --  108.00 -77.00 150.00   87
118  ω    128.00 159.00   1.00   15.00    --  108.00  77.00-120.00   31
119  ω     80.00 117.00   1.00   15.00    --  108.00  77.00-120.00   37
120  ω     37.00 108.00   1.00   15.00    --  108.00 -92.00 -30.00   71
121  ω     89.00 174.00   1.00   15.00    --  108.00  64.00 -90.00   85
122  ω     44.00  71.00   1.00   15.00    --  108.00 -92.00  30.00   27
123  ω     36.00  86.00   1.00   15.00    --  108.00 -92.00 120.00   50
124  ω     44.00 113.00   1.00   15.00    --  108.00-116.00 -41.00   69
125  ω     79.00 166.00   1.00   15.00    --  108.00  76.00 -52.69   87
126  ω     79.00 178.00   1.00   15.00    --  108.00  77.00  -4.23   99
127  ω     80.00 105.00   1.00   15.00    --  108.00  76.00-163.48   25
128  ω    140.00 168.00   1.00   15.00    --  108.00  72.00 107.63   28
129  ω     82.00 109.00   1.00   15.00    --  108.00  72.00 107.63   27
130  ω     85.00 174.00   1.00   15.00    --  108.00  64.00-180.00   89
131  ω     36.00  63.00   1.00   15.00    --  108.00 -92.00   0.00   27
132  ω     82.00 128.00   1.00   15.00    --  108.00  71.00 138.64   46
133  ω     89.00 175.00   1.00   15.00    --  108.00  64.00 150.00   86
134  ω     79.00 104.00   1.00   15.00    --  108.00  77.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349825000
_diffrn_orient_matrix_UB_12      0.0058875000
_diffrn_orient_matrix_UB_13      -0.0287787000
_diffrn_orient_matrix_UB_21      -0.1719553000
_diffrn_orient_matrix_UB_22      0.0567313000
_diffrn_orient_matrix_UB_23      -0.0012044000
_diffrn_orient_matrix_UB_31      0.1785419000
_diffrn_orient_matrix_UB_32      0.0534211000
_diffrn_orient_matrix_UB_33      0.0044528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9951
_reflns_number_total             12326
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 3154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0274(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.6510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C31(H31), C46(H46), C47(H47), C50(H50),
 C61(H61), C76(H76), C77(H77), C80(H80)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C32(H32A,H32B), C45(H45A,H45B), C62(H62A,H62B),
 C75(H75A,H75B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C34(H34), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C64(H64), C67(H67), C68(H68), C69(H69),
  C70(H70), C73(H73)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 -0.97392(19) -0.51050(5) -0.39992(2) 0.0278(3) Uani 1 1 d . . . . .
O1 O -0.4265(8) -0.6185(2) -0.38024(9) 0.0357(12) Uani 1 1 d . . . . .
O2 O -1.4696(9) -0.4299(3) -0.44269(9) 0.0407(13) Uani 1 1 d . . . . .
O23 O -1.0525(9) -0.4435(3) -0.35245(10) 0.0477(14) Uani 1 1 d . . . . .
N1 N -0.7398(10) -0.5576(3) -0.38440(10) 0.0291(13) Uani 1 1 d . . . . .
N2 N -0.9159(9) -0.5545(3) -0.43193(10) 0.0281(12) Uani 1 1 d . . . . .
N3 N -1.2119(10) -0.4625(3) -0.41463(11) 0.0308(14) Uani 1 1 d . . . . .
C1 C -0.7043(11) -0.5655(3) -0.35659(13) 0.0288(16) Uani 1 1 d . . . . .
H1 H -0.716877 -0.520344 -0.348131 0.035 Uiso 1 1 calc R U . . .
C2 C -0.4711(12) -0.5899(4) -0.35523(14) 0.0379(18) Uani 1 1 d . . . . .
H2A H -0.371416 -0.551750 -0.351545 0.045 Uiso 1 1 calc R U . . .
H2B H -0.454091 -0.624809 -0.341913 0.045 Uiso 1 1 calc R U . . .
C3 C -0.5878(11) -0.5928(3) -0.39567(14) 0.0276(15) Uani 1 1 d . . . . .
C4 C -0.5715(12) -0.6083(3) -0.42124(13) 0.0322(17) Uani 1 1 d . . . . .
H4 H -0.443765 -0.629871 -0.427333 0.039 Uiso 1 1 calc R U . . .
C5 C -0.7341(12) -0.5932(3) -0.43777(13) 0.0305(16) Uani 1 1 d . . . . .
C6 C -0.7481(14) -0.6175(4) -0.46375(14) 0.0355(18) Uani 1 1 d . . . . .
C7 C -0.6133(16) -0.6592(4) -0.47813(14) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.479308 -0.675502 -0.471596 0.053 Uiso 1 1 calc R U . . .
C8 C -0.6821(16) -0.6761(4) -0.50240(15) 0.049(2) Uani 1 1 d . . . . .
H8 H -0.592017 -0.703720 -0.512738 0.058 Uiso 1 1 calc R U . . .
C9 C -0.8797(17) -0.6533(4) -0.51178(15) 0.050(2) Uani 1 1 d . . . . .
H9 H -0.921939 -0.665761 -0.528430 0.060 Uiso 1 1 calc R U . . .
C10 C -1.0171(15) -0.6129(4) -0.49747(14) 0.045(2) Uani 1 1 d . . . . .
H10 H -1.153282 -0.597914 -0.503848 0.055 Uiso 1 1 calc R U . . .
C11 C -0.9463(13) -0.5950(3) -0.47324(13) 0.0349(18) Uani 1 1 d . . . . .
C12 C -1.0457(12) -0.5529(3) -0.45353(13) 0.0318(17) Uani 1 1 d . . . . .
C13 C -1.2288(14) -0.5157(4) -0.45599(14) 0.041(2) Uani 1 1 d . . . . .
H13 H -1.313502 -0.519846 -0.470929 0.050 Uiso 1 1 calc R U . . .
C14 C -1.2958(13) -0.4712(3) -0.43704(14) 0.0359(18) Uani 1 1 d . . . . .
C15 C -1.5252(12) -0.3949(4) -0.41940(14) 0.0374(18) Uani 1 1 d . . . . .
H15A H -1.653051 -0.416084 -0.411214 0.045 Uiso 1 1 calc R U . . .
H15B H -1.556948 -0.346480 -0.422633 0.045 Uiso 1 1 calc R U . . .
C16 C -1.3226(12) -0.4028(3) -0.40303(14) 0.0327(16) Uani 1 1 d . . . . .
H16 H -1.367683 -0.414620 -0.385393 0.039 Uiso 1 1 calc R U . . .
C17 C -1.1736(13) -0.3399(3) -0.40225(14) 0.0361(18) Uani 1 1 d . . . . .
H17 H -1.037598 -0.352996 -0.393122 0.043 Uiso 1 1 calc R U . . .
C18 C -1.1084(15) -0.3156(4) -0.42849(15) 0.0431(19) Uani 1 1 d . . . . .
H18A H -1.024166 -0.351052 -0.436996 0.065 Uiso 1 1 calc R U . . .
H18B H -1.019849 -0.274468 -0.426991 0.065 Uiso 1 1 calc R U . . .
H18C H -1.239316 -0.305574 -0.438376 0.065 Uiso 1 1 calc R U . . .
C19 C -1.2848(15) -0.2839(4) -0.38674(16) 0.051(2) Uani 1 1 d . . . . .
H19A H -1.426414 -0.273276 -0.394251 0.076 Uiso 1 1 calc R U . . .
H19B H -1.193566 -0.243181 -0.386748 0.076 Uiso 1 1 calc R U . . .
H19C H -1.305479 -0.299594 -0.369311 0.076 Uiso 1 1 calc R U . . .
C20 C -0.8690(12) -0.6146(3) -0.34509(13) 0.0323(16) Uani 1 1 d . . . . .
H20 H -1.016957 -0.597764 -0.349754 0.039 Uiso 1 1 calc R U . . .
C21 C -0.8543(15) -0.6132(4) -0.31635(14) 0.047(2) Uani 1 1 d . . . . .
H21A H -0.966604 -0.642708 -0.309172 0.070 Uiso 1 1 calc R U . . .
H21B H -0.876158 -0.566677 -0.310336 0.070 Uiso 1 1 calc R U . . .
H21C H -0.710556 -0.629240 -0.311045 0.070 Uiso 1 1 calc R U . . .
C22 C -0.8499(15) -0.6869(3) -0.35520(14) 0.044(2) Uani 1 1 d . . . . .
H22A H -0.710824 -0.706453 -0.349853 0.065 Uiso 1 1 calc R U . . .
H22B H -0.857222 -0.686222 -0.373713 0.065 Uiso 1 1 calc R U . . .
H22C H -0.969463 -0.714447 -0.348514 0.065 Uiso 1 1 calc R U . . .
C23 C -1.0236(13) -0.4700(4) -0.37164(13) 0.0354(18) Uani 1 1 d . . . . .
Co31 Co -0.90041(19) -0.44436(5) -0.57132(2) 0.0256(2) Uani 1 1 d . . . . .
O31 O -0.3689(8) -0.4346(2) -0.52399(9) 0.0365(12) Uani 1 1 d . . . . .
O32 O -1.3681(9) -0.5214(2) -0.61907(9) 0.0362(12) Uani 1 1 d . . . . .
O53 O -1.0618(9) -0.3075(2) -0.56664(9) 0.0428(14) Uani 1 1 d . . . . .
N31 N -0.6760(9) -0.4242(3) -0.54772(10) 0.0267(13) Uani 1 1 d . . . . .
N32 N -0.8022(9) -0.5374(3) -0.57352(10) 0.0247(12) Uani 1 1 d . . . . .
N33 N -1.1268(10) -0.4624(3) -0.59487(10) 0.0278(13) Uani 1 1 d . . . . .
C31 C -0.6706(11) -0.3634(3) -0.53053(13) 0.0253(15) Uani 1 1 d . . . . .
H31 H -0.690787 -0.320989 -0.540630 0.030 Uiso 1 1 calc R U . . .
C32 C -0.4427(12) -0.3657(3) -0.51969(16) 0.0384(19) Uani 1 1 d . . . . .
H32A H -0.347054 -0.332763 -0.528413 0.046 Uiso 1 1 calc R U . . .
H32B H -0.444323 -0.355056 -0.501383 0.046 Uiso 1 1 calc R U . . .
C33 C -0.5099(12) -0.4618(3) -0.54126(13) 0.0299(16) Uani 1 1 d . . . . .
C34 C -0.4637(12) -0.5282(3) -0.54926(13) 0.0287(16) Uani 1 1 d . . . . .
H34 H -0.329716 -0.548802 -0.544710 0.034 Uiso 1 1 calc R U . . .
C35 C -0.6101(12) -0.5629(3) -0.56351(12) 0.0272(15) Uani 1 1 d . . . . .
C36 C -0.5881(12) -0.6353(3) -0.56985(13) 0.0300(16) Uani 1 1 d . . . . .
C37 C -0.4256(13) -0.6818(3) -0.56470(13) 0.0346(17) Uani 1 1 d . . . . .
H37 H -0.299305 -0.669304 -0.555482 0.041 Uiso 1 1 calc R U . . .
C38 C -0.4544(13) -0.7477(3) -0.57354(14) 0.0380(18) Uani 1 1 d . . . . .
H38 H -0.344355 -0.780645 -0.570720 0.046 Uiso 1 1 calc R U . . .
C39 C -0.6437(14) -0.7658(3) -0.58654(14) 0.0382(19) Uani 1 1 d . . . . .
H39 H -0.660600 -0.811293 -0.592157 0.046 Uiso 1 1 calc R U . . .
C40 C -0.8075(13) -0.7193(3) -0.59145(14) 0.0343(18) Uani 1 1 d . . . . .
H40 H -0.936091 -0.732065 -0.600177 0.041 Uiso 1 1 calc R U . . .
C41 C -0.7758(12) -0.6526(3) -0.58304(13) 0.0290(16) Uani 1 1 d . . . . .
C42 C -0.9042(13) -0.5906(3) -0.58598(12) 0.0294(16) Uani 1 1 d . . . . .
C43 C -1.0917(12) -0.5851(3) -0.59940(12) 0.0287(15) Uani 1 1 d . . . . .
H43 H -1.157879 -0.624781 -0.606055 0.034 Uiso 1 1 calc R U . . .
C44 C -1.1891(12) -0.5220(3) -0.60361(13) 0.0298(16) Uani 1 1 d . . . . .
C45 C -1.4515(13) -0.4525(4) -0.61851(14) 0.0379(18) Uani 1 1 d . . . . .
H45A H -1.579928 -0.449129 -0.607300 0.045 Uiso 1 1 calc R U . . .
H45B H -1.492552 -0.437179 -0.635690 0.045 Uiso 1 1 calc R U . . .
C46 C -1.2627(12) -0.4108(4) -0.60820(13) 0.0301(16) Uani 1 1 d . . . . .
H46 H -1.318778 -0.377082 -0.595651 0.036 Uiso 1 1 calc R U . . .
C47 C -1.1273(13) -0.3738(3) -0.62842(13) 0.0350(17) Uani 1 1 d . . . . .
H47 H -0.996878 -0.354353 -0.619758 0.042 Uiso 1 1 calc R U . . .
C48 C -1.0449(13) -0.4216(4) -0.64909(13) 0.0402(19) Uani 1 1 d . . . . .
H48A H -0.967647 -0.459695 -0.641301 0.060 Uiso 1 1 calc R U . . .
H48B H -0.945836 -0.396924 -0.660320 0.060 Uiso 1 1 calc R U . . .
H48C H -1.168480 -0.438732 -0.658884 0.060 Uiso 1 1 calc R U . . .
C49 C -1.2577(14) -0.3140(4) -0.63940(16) 0.046(2) Uani 1 1 d . . . . .
H49A H -1.388547 -0.331268 -0.647785 0.069 Uiso 1 1 calc R U . . .
H49B H -1.167881 -0.289579 -0.651698 0.069 Uiso 1 1 calc R U . . .
H49C H -1.299562 -0.283207 -0.625699 0.069 Uiso 1 1 calc R U . . .
C50 C -0.8520(12) -0.3696(3) -0.51066(12) 0.0265(15) Uani 1 1 d . . . . .
H50 H -0.992748 -0.374393 -0.519947 0.032 Uiso 1 1 calc R U . . .
C51 C -0.8641(14) -0.3044(4) -0.49525(14) 0.0400(19) Uani 1 1 d . . . . .
H51A H -0.734940 -0.300654 -0.484497 0.060 Uiso 1 1 calc R U . . .
H51B H -0.994703 -0.305127 -0.484636 0.060 Uiso 1 1 calc R U . . .
H51C H -0.870584 -0.265379 -0.506727 0.060 Uiso 1 1 calc R U . . .
C52 C -0.8276(16) -0.4312(4) -0.49367(14) 0.048(2) Uani 1 1 d . . . . .
H52A H -0.819585 -0.472244 -0.504086 0.071 Uiso 1 1 calc R U . . .
H52B H -0.953123 -0.434252 -0.482311 0.071 Uiso 1 1 calc R U . . .
H52C H -0.694280 -0.426915 -0.483642 0.071 Uiso 1 1 calc R U . . .
C53 C -0.9954(13) -0.3624(3) -0.56865(12) 0.0339(17) Uani 1 1 d . . . . .
Co61 Co -0.6388(2) -0.24714(5) -0.73598(2) 0.0319(3) Uani 1 1 d . . . . .
O61 O -0.1265(9) -0.3801(3) -0.74245(10) 0.0492(15) Uani 1 1 d . . . . .
O62 O -1.0979(9) -0.1041(3) -0.75461(9) 0.0394(13) Uani 1 1 d . . . . .
N62 N -0.5320(10) -0.2210(3) -0.76911(10) 0.0278(13) Uani 1 1 d . . . . .
N63 N -0.8609(10) -0.1809(3) -0.73789(11) 0.0332(14) Uani 1 1 d . . . . .
N61 N -0.4257(10) -0.3159(3) -0.73369(10) 0.0330(14) Uani 1 1 d . . . . .
C83 C -0.7235(18) -0.2685(4) -0.70622(16) 0.058(3) Uani 1 1 d . . . . .
O83 O -0.7761(15) -0.2828(3) -0.68563(13) 0.091(3) Uani 1 1 d . . . . .
C61 C -0.4264(12) -0.3746(4) -0.71531(13) 0.0353(18) Uani 1 1 d . . . . .
H61 H -0.444396 -0.356775 -0.697733 0.042 Uiso 1 1 calc R U . . .
C62 C -0.1996(14) -0.4045(6) -0.71811(17) 0.067(3) Uani 1 1 d . . . . .
H62A H -0.102728 -0.388426 -0.704409 0.080 Uiso 1 1 calc R U . . .
H62B H -0.204496 -0.454648 -0.717784 0.080 Uiso 1 1 calc R U . . .
C63 C -0.2551(13) -0.3266(4) -0.74851(14) 0.0361(18) Uani 1 1 d . . . . .
C64 C -0.2049(12) -0.2908(4) -0.77059(13) 0.0336(17) Uani 1 1 d . . . . .
H64 H -0.072707 -0.300479 -0.779145 0.040 Uiso 1 1 calc R U . . .
C65 C -0.3405(12) -0.2423(3) -0.78024(12) 0.0280(15) Uani 1 1 d . . . . .
C66 C -0.3103(12) -0.2090(3) -0.80460(13) 0.0280(16) Uani 1 1 d . . . . .
C67 C -0.1420(13) -0.2119(3) -0.82214(13) 0.0326(16) Uani 1 1 d . . . . .
H67 H -0.016651 -0.238966 -0.819270 0.039 Uiso 1 1 calc R U . . .
C68 C -0.1646(13) -0.1735(4) -0.84401(13) 0.0372(18) Uani 1 1 d . . . . .
H68 H -0.052912 -0.174758 -0.856413 0.045 Uiso 1 1 calc R U . . .
C69 C -0.3461(13) -0.1334(3) -0.84817(14) 0.0364(18) Uani 1 1 d . . . . .
H69 H -0.356372 -0.107962 -0.863390 0.044 Uiso 1 1 calc R U . . .
C70 C -0.5149(14) -0.1295(3) -0.83038(13) 0.0349(18) Uani 1 1 d . . . . .
H70 H -0.640412 -0.102453 -0.833205 0.042 Uiso 1 1 calc R U . . .
C71 C -0.4886(13) -0.1677(3) -0.80818(12) 0.0297(16) Uani 1 1 d . . . . .
C72 C -0.6260(13) -0.1739(3) -0.78536(12) 0.0296(16) Uani 1 1 d . . . . .
C73 C -0.8092(13) -0.1376(3) -0.78083(13) 0.0344(18) Uani 1 1 d . . . . .
H73 H -0.864912 -0.108247 -0.793518 0.041 Uiso 1 1 calc R U . . .
C74 C -0.9173(13) -0.1432(3) -0.75744(14) 0.0357(18) Uani 1 1 d . . . . .
C75 C -1.1968(14) -0.1239(4) -0.73074(14) 0.044(2) Uani 1 1 d . . . . .
H75A H -1.323349 -0.153968 -0.733591 0.053 Uiso 1 1 calc R U . . .
H75B H -1.244783 -0.083608 -0.721053 0.053 Uiso 1 1 calc R U . . .
C76 C -1.0161(12) -0.1612(3) -0.71696(14) 0.0327(17) Uani 1 1 d . . . . .
H76 H -1.076970 -0.203266 -0.709136 0.039 Uiso 1 1 calc R U . . .
C77 C -0.9010(14) -0.1195(3) -0.69650(13) 0.0346(17) Uani 1 1 d . . . . .
H77 H -0.772460 -0.146127 -0.690520 0.042 Uiso 1 1 calc R U . . .
C78 C -0.8182(15) -0.0511(4) -0.70653(14) 0.045(2) Uani 1 1 d . . . . .
H78A H -0.727260 -0.058683 -0.721486 0.067 Uiso 1 1 calc R U . . .
H78B H -0.732223 -0.028513 -0.693390 0.067 Uiso 1 1 calc R U . . .
H78C H -0.942273 -0.022443 -0.711107 0.067 Uiso 1 1 calc R U . . .
C79 C -1.0553(15) -0.1098(4) -0.67393(14) 0.046(2) Uani 1 1 d . . . . .
H79A H -1.179993 -0.082294 -0.679157 0.068 Uiso 1 1 calc R U . . .
H79B H -0.977836 -0.086867 -0.660178 0.068 Uiso 1 1 calc R U . . .
H79C H -1.106326 -0.154207 -0.668049 0.068 Uiso 1 1 calc R U . . .
C80 C -0.6122(13) -0.4227(3) -0.72123(13) 0.0323(16) Uani 1 1 d . . . . .
H80 H -0.749478 -0.395643 -0.720449 0.039 Uiso 1 1 calc R U . . .
C81 C -0.6295(15) -0.4784(4) -0.70099(15) 0.049(2) Uani 1 1 d . . . . .
H81A H -0.497078 -0.506001 -0.701149 0.073 Uiso 1 1 calc R U . . .
H81B H -0.755512 -0.507199 -0.704603 0.073 Uiso 1 1 calc R U . . .
H81C H -0.646975 -0.457423 -0.684301 0.073 Uiso 1 1 calc R U . . .
C82 C -0.599(2) -0.4532(4) -0.74759(15) 0.070(3) Uani 1 1 d . . . . .
H82A H -0.581959 -0.416839 -0.760068 0.104 Uiso 1 1 calc R U . . .
H82B H -0.732625 -0.478536 -0.751156 0.104 Uiso 1 1 calc R U . . .
H82C H -0.474006 -0.483906 -0.748545 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.899(6) . ?
Co1 N2 1.935(5) . ?
Co1 N3 1.908(6) . ?
Co1 C23 1.722(7) . ?
O1 C2 1.463(8) . ?
O1 C3 1.381(8) . ?
O2 C14 1.378(9) . ?
O2 C15 1.451(9) . ?
O23 C23 1.155(8) . ?
N1 C1 1.495(8) . ?
N1 C3 1.309(8) . ?
N2 C5 1.388(9) . ?
N2 C12 1.394(9) . ?
N3 C14 1.304(9) . ?
N3 C16 1.492(9) . ?
C1 H1 1.0000 . ?
C1 C2 1.514(10) . ?
C1 C20 1.528(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(10) . ?
C5 C6 1.457(10) . ?
C6 C7 1.393(11) . ?
C6 C11 1.391(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(10) . ?
C11 C12 1.466(10) . ?
C12 C13 1.351(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.544(10) . ?
C17 H17 1.0000 . ?
C17 C18 1.521(10) . ?
C17 C19 1.535(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.522(10) . ?
C20 C22 1.526(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Co31 N31 1.903(6) . ?
Co31 N32 1.935(5) . ?
Co31 N33 1.901(6) . ?
Co31 C53 1.724(7) . ?
O31 C32 1.451(8) . ?
O31 C33 1.369(8) . ?
O32 C44 1.371(8) . ?
O32 C45 1.453(8) . ?
O53 C53 1.163(8) . ?
N31 C31 1.504(8) . ?
N31 C33 1.308(9) . ?
N32 C35 1.389(9) . ?
N32 C42 1.389(8) . ?
N33 C44 1.320(8) . ?
N33 C46 1.494(8) . ?
C31 H31 1.0000 . ?
C31 C32 1.515(10) . ?
C31 C50 1.537(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.404(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(9) . ?
C35 C36 1.472(9) . ?
C36 C37 1.384(10) . ?
C36 C41 1.391(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(9) . ?
C41 C42 1.464(9) . ?
C42 C43 1.359(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.525(10) . ?
C46 H46 1.0000 . ?
C46 C47 1.539(10) . ?
C47 H47 1.0000 . ?
C47 C48 1.529(10) . ?
C47 C49 1.539(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.524(9) . ?
C50 C52 1.519(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Co61 N62 1.940(6) . ?
Co61 N63 1.893(6) . ?
Co61 N61 1.889(6) . ?
Co61 C83 1.710(8) . ?
O61 C62 1.446(9) . ?
O61 C63 1.357(9) . ?
O62 C74 1.361(9) . ?
O62 C75 1.454(9) . ?
N62 C65 1.382(9) . ?
N62 C72 1.391(9) . ?
N63 C74 1.319(9) . ?
N63 C76 1.512(9) . ?
N61 C61 1.512(8) . ?
N61 C63 1.327(10) . ?
C83 O83 1.170(9) . ?
C61 H61 1.0000 . ?
C61 C62 1.521(11) . ?
C61 C80 1.518(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.398(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.368(10) . ?
C65 C66 1.457(9) . ?
C66 C67 1.391(10) . ?
C66 C71 1.379(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.403(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.404(9) . ?
C71 C72 1.479(9) . ?
C72 C73 1.356(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.409(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.519(11) . ?
C76 H76 1.0000 . ?
C76 C77 1.532(10) . ?
C77 H77 1.0000 . ?
C77 C78 1.537(10) . ?
C77 C79 1.537(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.537(9) . ?
C80 C82 1.520(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 91.1(2) . . ?
N1 Co1 N3 178.4(3) . . ?
N3 Co1 N2 90.4(2) . . ?
C23 Co1 N1 89.2(3) . . ?
C23 Co1 N2 178.9(3) . . ?
C23 Co1 N3 89.3(3) . . ?
C3 O1 C2 104.9(5) . . ?
C14 O2 C15 106.2(5) . . ?
C1 N1 Co1 126.0(4) . . ?
C3 N1 Co1 127.2(5) . . ?
C3 N1 C1 106.7(6) . . ?
C5 N2 Co1 126.1(5) . . ?
C5 N2 C12 107.0(6) . . ?
C12 N2 Co1 126.9(5) . . ?
C14 N3 Co1 127.5(5) . . ?
C14 N3 C16 107.2(6) . . ?
C16 N3 Co1 125.0(5) . . ?
N1 C1 H1 109.6 . . ?
N1 C1 C2 102.6(6) . . ?
N1 C1 C20 111.2(6) . . ?
C2 C1 H1 109.6 . . ?
C2 C1 C20 114.1(6) . . ?
C20 C1 H1 109.6 . . ?
O1 C2 C1 104.9(6) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 C4 116.3(6) . . ?
N1 C3 O1 116.1(6) . . ?
N1 C3 C4 127.7(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
N2 C5 C6 110.0(6) . . ?
C4 C5 N2 124.7(6) . . ?
C4 C5 C6 125.2(7) . . ?
C7 C6 C5 132.3(8) . . ?
C11 C6 C5 106.7(7) . . ?
C11 C6 C7 120.8(7) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(9) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(8) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117.1(9) . . ?
C11 C10 H10 121.5 . . ?
C6 C11 C10 121.6(7) . . ?
C6 C11 C12 106.8(6) . . ?
C10 C11 C12 131.6(8) . . ?
N2 C12 C11 109.3(6) . . ?
C13 C12 N2 124.6(7) . . ?
C13 C12 C11 126.0(7) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(7) . . ?
C14 C13 H13 119.3 . . ?
O2 C14 C13 116.5(7) . . ?
N3 C14 O2 115.3(6) . . ?
N3 C14 C13 128.2(7) . . ?
O2 C15 H15A 111.0 . . ?
O2 C15 H15B 111.0 . . ?
O2 C15 C16 103.9(6) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
N3 C16 C15 102.7(6) . . ?
N3 C16 H16 109.1 . . ?
N3 C16 C17 112.0(6) . . ?
C15 C16 H16 109.1 . . ?
C15 C16 C17 114.7(6) . . ?
C17 C16 H16 109.1 . . ?
C16 C17 H17 107.5 . . ?
C18 C17 C16 112.7(6) . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 112.2(6) . . ?
C19 C17 C16 109.1(7) . . ?
C19 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20 107.1 . . ?
C21 C20 C1 110.2(6) . . ?
C21 C20 H20 107.1 . . ?
C21 C20 C22 111.3(6) . . ?
C22 C20 C1 113.7(6) . . ?
C22 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O23 C23 Co1 178.3(7) . . ?
N31 Co31 N32 90.6(2) . . ?
N33 Co31 N31 178.7(2) . . ?
N33 Co31 N32 90.7(2) . . ?
C53 Co31 N31 89.8(3) . . ?
C53 Co31 N32 177.9(3) . . ?
C53 Co31 N33 88.9(3) . . ?
C33 O31 C32 105.9(5) . . ?
C44 O32 C45 106.2(5) . . ?
C31 N31 Co31 125.4(4) . . ?
C33 N31 Co31 128.3(4) . . ?
C33 N31 C31 106.1(5) . . ?
C35 N32 Co31 125.9(4) . . ?
C42 N32 Co31 127.1(5) . . ?
C42 N32 C35 107.0(5) . . ?
C44 N33 Co31 127.5(5) . . ?
C44 N33 C46 106.2(6) . . ?
C46 N33 Co31 126.2(4) . . ?
N31 C31 H31 110.0 . . ?
N31 C31 C32 103.0(5) . . ?
N31 C31 C50 109.5(5) . . ?
C32 C31 H31 110.0 . . ?
C32 C31 C50 114.2(6) . . ?
C50 C31 H31 110.0 . . ?
O31 C32 C31 104.9(5) . . ?
O31 C32 H32A 110.8 . . ?
O31 C32 H32B 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
O31 C33 C34 116.0(6) . . ?
N31 C33 O31 116.5(6) . . ?
N31 C33 C34 127.4(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
N32 C35 C36 110.0(6) . . ?
C34 C35 N32 126.3(6) . . ?
C34 C35 C36 123.7(7) . . ?
C37 C36 C35 131.6(7) . . ?
C37 C36 C41 122.3(6) . . ?
C41 C36 C35 106.0(6) . . ?
C36 C37 H37 121.3 . . ?
C36 C37 C38 117.5(7) . . ?
C38 C37 H37 121.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(7) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(6) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C41 117.4(7) . . ?
C41 C40 H40 121.3 . . ?
C36 C41 C40 120.3(7) . . ?
C36 C41 C42 107.2(6) . . ?
C40 C41 C42 132.4(7) . . ?
N32 C42 C41 109.7(6) . . ?
C43 C42 N32 124.8(6) . . ?
C43 C42 C41 125.5(6) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
O32 C44 C43 116.5(6) . . ?
N33 C44 O32 115.7(6) . . ?
N33 C44 C43 127.8(7) . . ?
O32 C45 H45A 110.9 . . ?
O32 C45 H45B 110.9 . . ?
O32 C45 C46 104.1(6) . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
N33 C46 C45 103.1(6) . . ?
N33 C46 H46 109.4 . . ?
N33 C46 C47 110.3(6) . . ?
C45 C46 H46 109.4 . . ?
C45 C46 C47 114.8(6) . . ?
C47 C46 H46 109.4 . . ?
C46 C47 H47 107.3 . . ?
C48 C47 C46 112.6(6) . . ?
C48 C47 H47 107.3 . . ?
C48 C47 C49 112.0(6) . . ?
C49 C47 C46 110.0(7) . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C50 H50 107.5 . . ?
C51 C50 C31 109.5(6) . . ?
C51 C50 H50 107.5 . . ?
C52 C50 C31 113.3(6) . . ?
C52 C50 H50 107.5 . . ?
C52 C50 C51 111.4(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O53 C53 Co31 179.1(8) . . ?
N63 Co61 N62 90.8(2) . . ?
N61 Co61 N62 90.8(2) . . ?
N61 Co61 N63 177.7(3) . . ?
C83 Co61 N62 177.5(4) . . ?
C83 Co61 N63 89.9(3) . . ?
C83 Co61 N61 88.6(3) . . ?
C63 O61 C62 106.7(6) . . ?
C74 O62 C75 106.5(6) . . ?
C65 N62 Co61 126.3(5) . . ?
C65 N62 C72 107.1(6) . . ?
C72 N62 Co61 126.4(5) . . ?
C74 N63 Co61 128.3(5) . . ?
C74 N63 C76 105.2(6) . . ?
C76 N63 Co61 126.4(5) . . ?
C61 N61 Co61 126.1(5) . . ?
C63 N61 Co61 128.7(5) . . ?
C63 N61 C61 105.0(6) . . ?
O83 C83 Co61 178.2(11) . . ?
N61 C61 H61 109.1 . . ?
N61 C61 C62 103.4(6) . . ?
N61 C61 C80 110.4(6) . . ?
C62 C61 H61 109.1 . . ?
C80 C61 H61 109.1 . . ?
C80 C61 C62 115.4(7) . . ?
O61 C62 C61 104.1(6) . . ?
O61 C62 H62A 110.9 . . ?
O61 C62 H62B 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 109.0 . . ?
O61 C63 C64 117.4(7) . . ?
N61 C63 O61 116.5(6) . . ?
N61 C63 C64 125.9(7) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.0(7) . . ?
C65 C64 H64 119.0 . . ?
N62 C65 C66 110.4(6) . . ?
C64 C65 N62 125.0(6) . . ?
C64 C65 C66 124.5(7) . . ?
C67 C66 C65 131.7(7) . . ?
C71 C66 C65 106.6(6) . . ?
C71 C66 C67 121.6(6) . . ?
C66 C67 H67 121.4 . . ?
C68 C67 C66 117.3(7) . . ?
C68 C67 H67 121.4 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(7) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 121.8 . . ?
C69 C70 C71 116.4(7) . . ?
C71 C70 H70 121.8 . . ?
C66 C71 C70 121.6(7) . . ?
C66 C71 C72 107.1(6) . . ?
C70 C71 C72 131.3(7) . . ?
N62 C72 C71 108.7(6) . . ?
C73 C72 N62 126.1(7) . . ?
C73 C72 C71 125.1(6) . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.4(7) . . ?
C74 C73 H73 119.8 . . ?
O62 C74 C73 115.9(7) . . ?
N63 C74 O62 116.6(7) . . ?
N63 C74 C73 127.4(7) . . ?
O62 C75 H75A 111.0 . . ?
O62 C75 H75B 111.0 . . ?
O62 C75 C76 103.9(6) . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
N63 C76 C75 103.6(6) . . ?
N63 C76 H76 109.0 . . ?
N63 C76 C77 111.2(6) . . ?
C75 C76 H76 109.0 . . ?
C75 C76 C77 114.7(6) . . ?
C77 C76 H76 109.0 . . ?
C76 C77 H77 107.9 . . ?
C76 C77 C78 112.4(6) . . ?
C76 C77 C79 109.2(6) . . ?
C78 C77 H77 107.9 . . ?
C79 C77 H77 107.9 . . ?
C79 C77 C78 111.3(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C61 C80 H80 107.1 . . ?
C61 C80 C81 110.8(6) . . ?
C61 C80 C82 113.3(7) . . ?
C81 C80 H80 107.1 . . ?
C82 C80 H80 107.1 . . ?
C82 C80 C81 111.1(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

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 N1 C1 C2 -165.6(5) . . . . ?
Co1 N1 C1 C20 72.0(7) . . . . ?
Co1 N1 C3 O1 175.7(4) . . . . ?
Co1 N1 C3 C4 -5.3(10) . . . . ?
Co1 N2 C5 C4 2.7(10) . . . . ?
Co1 N2 C5 C6 -179.7(4) . . . . ?
Co1 N2 C12 C11 -177.8(4) . . . . ?
Co1 N2 C12 C13 5.0(10) . . . . ?
Co1 N3 C14 O2 179.2(4) . . . . ?
Co1 N3 C14 C13 -2.3(12) . . . . ?
Co1 N3 C16 C15 -168.2(5) . . . . ?
Co1 N3 C16 C17 68.2(7) . . . . ?
O1 C3 C4 C5 171.6(6) . . . . ?
O2 C15 C16 N3 -21.0(7) . . . . ?
O2 C15 C16 C17 100.7(7) . . . . ?
N1 C1 C2 O1 -21.6(7) . . . . ?
N1 C1 C20 C21 -170.7(6) . . . . ?
N1 C1 C20 C22 63.6(8) . . . . ?
N1 C3 C4 C5 -7.3(11) . . . . ?
N2 Co1 N1 C1 -163.3(5) . . . . ?
N2 Co1 N1 C3 11.8(6) . . . . ?
N2 C5 C6 C7 -177.6(8) . . . . ?
N2 C5 C6 C11 -2.3(8) . . . . ?
N2 C12 C13 C14 4.3(11) . . . . ?
N3 C16 C17 C18 62.8(8) . . . . ?
N3 C16 C17 C19 -171.8(6) . . . . ?
C1 N1 C3 O1 -8.4(7) . . . . ?
C1 N1 C3 C4 170.5(6) . . . . ?
C2 O1 C3 N1 -6.0(7) . . . . ?
C2 O1 C3 C4 174.9(6) . . . . ?
C2 C1 C20 C21 73.8(8) . . . . ?
C2 C1 C20 C22 -51.9(8) . . . . ?
C3 O1 C2 C1 17.4(7) . . . . ?
C3 N1 C1 C2 18.4(7) . . . . ?
C3 N1 C1 C20 -103.9(6) . . . . ?
C3 C4 C5 N2 8.3(11) . . . . ?
C3 C4 C5 C6 -168.9(7) . . . . ?
C4 C5 C6 C7 -0.1(13) . . . . ?
C4 C5 C6 C11 175.2(7) . . . . ?
C5 N2 C12 C11 2.8(7) . . . . ?
C5 N2 C12 C13 -174.3(7) . . . . ?
C5 C6 C7 C8 176.2(8) . . . . ?
C5 C6 C11 C10 -176.4(7) . . . . ?
C5 C6 C11 C12 3.9(7) . . . . ?
C6 C7 C8 C9 -1.2(12) . . . . ?
C6 C11 C12 N2 -4.3(8) . . . . ?
C6 C11 C12 C13 172.8(7) . . . . ?
C7 C6 C11 C10 -0.5(11) . . . . ?
C7 C6 C11 C12 179.8(6) . . . . ?
C7 C8 C9 C10 0.0(13) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C9 C10 C11 C6 -0.7(11) . . . . ?
C9 C10 C11 C12 178.9(7) . . . . ?
C10 C11 C12 N2 176.1(7) . . . . ?
C10 C11 C12 C13 -6.9(12) . . . . ?
C11 C6 C7 C8 1.4(11) . . . . ?
C11 C12 C13 C14 -172.4(7) . . . . ?
C12 N2 C5 C4 -177.9(6) . . . . ?
C12 N2 C5 C6 -0.3(7) . . . . ?
C12 C13 C14 O2 172.5(7) . . . . ?
C12 C13 C14 N3 -5.9(13) . . . . ?
C14 O2 C15 C16 18.2(7) . . . . ?
C14 N3 C16 C15 16.9(7) . . . . ?
C14 N3 C16 C17 -106.7(7) . . . . ?
C15 O2 C14 N3 -8.2(8) . . . . ?
C15 O2 C14 C13 173.1(7) . . . . ?
C15 C16 C17 C18 -53.8(9) . . . . ?
C15 C16 C17 C19 71.6(8) . . . . ?
C16 N3 C14 O2 -6.1(8) . . . . ?
C16 N3 C14 C13 172.4(7) . . . . ?
C20 C1 C2 O1 98.8(7) . . . . ?
C23 Co1 N1 C1 17.7(6) . . . . ?
C23 Co1 N1 C3 -167.2(6) . . . . ?
Co31 N31 C31 C32 -170.0(5) . . . . ?
Co31 N31 C31 C50 68.0(7) . . . . ?
Co31 N31 C33 O31 178.9(4) . . . . ?
Co31 N31 C33 C34 -3.8(11) . . . . ?
Co31 N32 C35 C34 3.9(10) . . . . ?
Co31 N32 C35 C36 -177.9(4) . . . . ?
Co31 N32 C42 C41 179.9(4) . . . . ?
Co31 N32 C42 C43 1.6(10) . . . . ?
Co31 N33 C44 O32 175.3(4) . . . . ?
Co31 N33 C44 C43 -6.2(11) . . . . ?
Co31 N33 C46 C45 -165.1(5) . . . . ?
Co31 N33 C46 C47 71.9(7) . . . . ?
O31 C33 C34 C35 170.6(6) . . . . ?
O32 C45 C46 N33 -21.2(7) . . . . ?
O32 C45 C46 C47 98.9(7) . . . . ?
N31 C31 C32 O31 -18.6(7) . . . . ?
N31 C31 C50 C51 -173.3(6) . . . . ?
N31 C31 C50 C52 61.7(7) . . . . ?
N31 C33 C34 C35 -6.7(12) . . . . ?
N32 C35 C36 C37 178.5(7) . . . . ?
N32 C35 C36 C41 -2.2(7) . . . . ?
N32 C42 C43 C44 5.7(11) . . . . ?
N33 C46 C47 C48 62.3(8) . . . . ?
N33 C46 C47 C49 -171.9(6) . . . . ?
C31 N31 C33 O31 -7.2(8) . . . . ?
C31 N31 C33 C34 170.1(7) . . . . ?
C32 O31 C33 N31 -5.2(8) . . . . ?
C32 O31 C33 C34 177.2(6) . . . . ?
C32 C31 C50 C51 71.8(7) . . . . ?
C32 C31 C50 C52 -53.2(8) . . . . ?
C33 O31 C32 C31 15.0(8) . . . . ?
C33 N31 C31 C32 15.8(7) . . . . ?
C33 N31 C31 C50 -106.1(6) . . . . ?
C33 C34 C35 N32 6.4(11) . . . . ?
C33 C34 C35 C36 -171.6(6) . . . . ?
C34 C35 C36 C37 -3.3(12) . . . . ?
C34 C35 C36 C41 176.1(6) . . . . ?
C35 N32 C42 C41 1.9(7) . . . . ?
C35 N32 C42 C43 -176.4(6) . . . . ?
C35 C36 C37 C38 -179.9(7) . . . . ?
C35 C36 C41 C40 -178.7(6) . . . . ?
C35 C36 C41 C42 3.2(7) . . . . ?
C36 C37 C38 C39 -1.6(10) . . . . ?
C36 C41 C42 N32 -3.3(8) . . . . ?
C36 C41 C42 C43 174.9(6) . . . . ?
C37 C36 C41 C40 0.7(11) . . . . ?
C37 C36 C41 C42 -177.3(6) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C38 C39 C40 C41 0.5(11) . . . . ?
C39 C40 C41 C36 -1.3(10) . . . . ?
C39 C40 C41 C42 176.1(7) . . . . ?
C40 C41 C42 N32 179.0(7) . . . . ?
C40 C41 C42 C43 -2.7(13) . . . . ?
C41 C36 C37 C38 0.8(11) . . . . ?
C41 C42 C43 C44 -172.3(7) . . . . ?
C42 N32 C35 C34 -178.1(7) . . . . ?
C42 N32 C35 C36 0.1(7) . . . . ?
C42 C43 C44 O32 174.9(6) . . . . ?
C42 C43 C44 N33 -3.5(11) . . . . ?
C44 O32 C45 C46 17.5(7) . . . . ?
C44 N33 C46 C45 17.7(7) . . . . ?
C44 N33 C46 C47 -105.4(6) . . . . ?
C45 O32 C44 N33 -6.8(8) . . . . ?
C45 O32 C44 C43 174.5(6) . . . . ?
C45 C46 C47 C48 -53.6(9) . . . . ?
C45 C46 C47 C49 72.1(8) . . . . ?
C46 N33 C44 O32 -7.5(8) . . . . ?
C46 N33 C44 C43 171.0(7) . . . . ?
C50 C31 C32 O31 100.1(6) . . . . ?
Co61 N62 C65 C64 6.8(10) . . . . ?
Co61 N62 C65 C66 -177.0(4) . . . . ?
Co61 N62 C72 C71 178.2(4) . . . . ?
Co61 N62 C72 C73 0.3(10) . . . . ?
Co61 N63 C74 O62 173.5(5) . . . . ?
Co61 N63 C74 C73 -8.1(11) . . . . ?
Co61 N63 C76 C75 -163.0(5) . . . . ?
Co61 N63 C76 C77 73.3(7) . . . . ?
Co61 N61 C61 C62 -168.8(6) . . . . ?
Co61 N61 C61 C80 67.3(7) . . . . ?
Co61 N61 C63 O61 179.8(5) . . . . ?
Co61 N61 C63 C64 -4.9(12) . . . . ?
O61 C63 C64 C65 170.8(7) . . . . ?
O62 C75 C76 N63 -20.0(7) . . . . ?
O62 C75 C76 C77 101.4(7) . . . . ?
N62 Co61 N63 C74 8.6(6) . . . . ?
N62 Co61 N63 C76 -173.0(6) . . . . ?
N62 Co61 N61 C61 -163.9(6) . . . . ?
N62 Co61 N61 C63 10.6(7) . . . . ?
N62 C65 C66 C67 177.3(7) . . . . ?
N62 C65 C66 C71 -0.7(8) . . . . ?
N62 C72 C73 C74 3.2(11) . . . . ?
N63 C76 C77 C78 64.3(8) . . . . ?
N63 C76 C77 C79 -171.7(6) . . . . ?
N61 C61 C62 O61 -20.5(9) . . . . ?
N61 C61 C80 C81 -173.9(6) . . . . ?
N61 C61 C80 C82 60.5(8) . . . . ?
N61 C63 C64 C65 -4.5(12) . . . . ?
C83 Co61 N63 C74 -173.8(7) . . . . ?
C83 Co61 N63 C76 4.7(6) . . . . ?
C83 Co61 N61 C61 18.5(7) . . . . ?
C83 Co61 N61 C63 -167.0(7) . . . . ?
C61 N61 C63 O61 -4.8(9) . . . . ?
C61 N61 C63 C64 170.6(7) . . . . ?
C62 O61 C63 N61 -9.0(10) . . . . ?
C62 O61 C63 C64 175.2(8) . . . . ?
C62 C61 C80 C81 69.4(8) . . . . ?
C62 C61 C80 C82 -56.3(9) . . . . ?
C63 O61 C62 C61 18.2(10) . . . . ?
C63 N61 C61 C62 15.7(8) . . . . ?
C63 N61 C61 C80 -108.3(7) . . . . ?
C63 C64 C65 N62 3.2(11) . . . . ?
C63 C64 C65 C66 -172.5(7) . . . . ?
C64 C65 C66 C67 -6.5(12) . . . . ?
C64 C65 C66 C71 175.5(7) . . . . ?
C65 N62 C72 C71 2.1(7) . . . . ?
C65 N62 C72 C73 -175.7(7) . . . . ?
C65 C66 C67 C68 179.6(7) . . . . ?
C65 C66 C71 C70 -178.0(6) . . . . ?
C65 C66 C71 C72 1.9(7) . . . . ?
C66 C67 C68 C69 0.6(11) . . . . ?
C66 C71 C72 N62 -2.6(8) . . . . ?
C66 C71 C72 C73 175.3(7) . . . . ?
C67 C66 C71 C70 3.7(11) . . . . ?
C67 C66 C71 C72 -176.3(6) . . . . ?
C67 C68 C69 C70 0.3(11) . . . . ?
C68 C69 C70 C71 0.6(10) . . . . ?
C69 C70 C71 C66 -2.6(10) . . . . ?
C69 C70 C71 C72 177.4(7) . . . . ?
C70 C71 C72 N62 177.4(7) . . . . ?
C70 C71 C72 C73 -4.8(12) . . . . ?
C71 C66 C67 C68 -2.6(10) . . . . ?
C71 C72 C73 C74 -174.3(7) . . . . ?
C72 N62 C65 C64 -177.1(7) . . . . ?
C72 N62 C65 C66 -0.9(7) . . . . ?
C72 C73 C74 O62 179.1(6) . . . . ?
C72 C73 C74 N63 0.7(12) . . . . ?
C74 O62 C75 C76 17.5(7) . . . . ?
C74 N63 C76 C75 15.7(7) . . . . ?
C74 N63 C76 C77 -108.0(7) . . . . ?
C75 O62 C74 N63 -8.2(8) . . . . ?
C75 O62 C74 C73 173.2(6) . . . . ?
C75 C76 C77 C78 -52.9(9) . . . . ?
C75 C76 C77 C79 71.2(8) . . . . ?
C76 N63 C74 O62 -5.2(8) . . . . ?
C76 N63 C74 C73 173.2(7) . . . . ?
C80 C61 C62 O61 100.2(8) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.786

_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ga_rem8
_database_code_depnum_ccdc_archive 'CCDC 2056223'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02

_audit_block_code                ga_rem8
_audit_block_refno               3669
_audit_block_usercomment         'rm39 orange plate'

_audit_creation_method           
;
encif (version 1.113)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H31 Co N3 O2 S'
_chemical_formula_sum            'C28 H31 Co N3 O2 S'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         532.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_usercomment     'rm39 orange plate'
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.
;

_cell_length_a                   10.46816(18)
_cell_length_b                   10.86892(15)
_cell_length_c                   11.73210(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.3805(16)
_cell_angle_gamma                90
_cell_volume                     1334.46(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15774
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.8070
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             558
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -1 0.0289
-5 -4 2 0.0612
5 4 -2 0.0612
-7 -1 1 0.0381
-5 5 0 0.0748
1 1 7 0.0100
-1 -1 -7 0.0100
5 -5 0 0.0688
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.020
loop_
_diffrn_reflns_av_R_equivalents
0.0686
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.339
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    1.00    --    0.00 -57.00-150.00   90
  2  ω    -26.00  72.00   1.00    1.00    --    0.00  38.00-180.00   98
  3  ω    -21.00  69.00   1.00    1.00    --    0.00  57.00   0.00   90
  4  ω    -34.00  11.00   1.00    1.00    --   14.00 110.00  70.85   45
  5  ω    -32.00   7.00   1.00    1.00    --   18.00 114.00-117.18   39
  6  ω    -28.00   7.00   1.00    1.00    --   22.00 114.00-171.40   35
  7  ω      0.00  28.00   1.00    5.00    --   38.00  92.00 -86.47   28
  8  ω      6.00  33.00   1.00    5.00    --   42.00  88.00  67.82   27
  9  ω      6.00  34.00   1.00    5.00    --   42.00  87.00  -6.84   28
 10  ω      5.00  32.00   1.00    5.00    --   42.00  90.00 142.39   27
 11  ω     14.00  45.00   1.00    5.00    --   46.00  81.00  80.19   31
 12  ω     18.00  45.00   1.00    5.00    --   50.00  80.00-151.62   27
 13  ω     17.00  45.00   1.00    5.00    --   50.00  82.00-122.06   28
 14  ω     17.00  45.00   1.00    5.00    --   50.00  82.00 -74.08   28
 15  ω    -15.00  75.00   1.00    5.00    --   54.00 -57.00-120.00   90
 16  ω     24.00 124.00   1.00    5.00    --   54.00  77.00-150.00  100
 17  ω     24.00 124.00   1.00    5.00    --   54.00  77.00 -60.00  100
 18  ω      1.00  96.00   1.00    5.00    --   54.00 -99.00 150.00   95
 19  ω     24.00 124.00   1.00    5.00    --   54.00  77.00  30.00  100
 20  ω     24.00 124.00   1.00    5.00    --   54.00  77.00   0.00  100
 21  ω     24.00 124.00   1.00    5.00    --   54.00  77.00 -90.00  100
 22  ω     24.00 124.00   1.00    5.00    --   54.00  77.00 120.00  100
 23  ω     24.00 124.00   1.00    5.00    --   54.00  77.00-180.00  100
 24  ω    -18.00  80.00   1.00    5.00    --   54.00 -38.00 150.00   98
 25  ω     23.00 111.00   1.00    5.00    --   54.00-125.00  60.00   88
 26  ω     28.00 128.00   1.00    5.00    --   58.00  77.00 133.43  100
 27  ω     28.00 128.00   1.00    5.00    --   58.00  77.00 154.24  100
 28  ω     29.00 128.00   1.00    5.00    --   58.00  75.00 -34.66   99
 29  ω     31.00 127.00   1.00    5.00    --   58.00  71.00 104.80   96
 30  ω     28.00 128.00   1.00    5.00    --   58.00  77.00  54.88  100
 31  ω     34.00 131.00   1.00    5.00    --   62.00  73.00   8.81   97
 32  ω     39.00 130.00   1.00    5.00    --   62.00  66.00  -2.21   91
 33  ω     33.00 132.00   1.00    5.00    --   62.00  76.00-157.11   99
 34  ω     32.00 132.00   1.00    5.00    --   62.00  77.00  40.23  100
 35  ω     37.00 136.00   1.00    5.00    --   66.00  75.00-178.94   99
 36  ω     41.00 134.00   1.00    5.00    --   66.00  69.00  74.30   93
 37  ω     38.00 135.00   1.00    5.00    --   66.00  73.00 -59.43   97
 38  ω     44.00 134.00   1.00    5.00    --   66.00  62.00   3.71   90
 39  ω     37.00 136.00   1.00    5.00    --   66.00  76.00-131.72   99
 40  ω     45.00 138.00   1.00    5.00    --   70.00  69.00  15.35   93
 41  ω     41.00 140.00   1.00    5.00    --   70.00  75.00-115.49   99
 42  ω     49.00 139.00   1.00    5.00    --   70.00  56.00 164.69   90
 43  ω     49.00 139.00   1.00    5.00    --   70.00  58.00 108.55   90
 44  ω     50.00 138.00   1.00    5.00    --   70.00  59.00 172.02   88
 45  ω     44.00 144.00   1.00    5.00    --   74.00  77.00 -99.65  100
 46  ω     57.00 147.00   1.00    5.00    --   78.00  56.00  83.50   90
 47  ω     59.00 153.00   1.00   15.00    --   82.00  48.00 -32.19   94
 48  ω     56.00 154.00   1.00   15.00    --   82.00  38.00  43.68   98
 49  ω     63.00 157.00   1.00   15.00    --   86.00  47.00 -36.41   94
 50  ω     64.00 156.00   1.00   15.00    --   86.00  50.00  92.06   92
 51  ω     60.00 155.00   1.00   15.00    --   86.00  70.00  17.17   95
 52  ω     62.00 159.00   1.00   15.00    --   90.00  73.00-155.63   97
 53  ω     71.00 165.00   1.00   15.00    --   94.00  46.00-146.14   94
 54  ω     78.00 178.00   1.00   15.00    --  108.00  77.00  90.00  100
 55  ω     85.00 175.00   1.00   15.00    --  108.00  64.00 120.00   90
 56  ω     78.00 178.00   1.00   15.00    --  108.00  77.00 -30.00  100
 57  ω     78.00 178.00   1.00   15.00    --  108.00  77.00  60.00  100
 58  ω     36.00 109.00   1.00   15.00    --  108.00 -92.00 150.00   73
 59  ω     78.00 178.00   1.00   15.00    --  108.00  77.00-120.00  100
 60  ω     82.00 178.00   1.00   15.00    --  108.00  38.00 120.00   96
 61  ω     82.00 178.00   1.00   15.00    --  108.00  38.00-180.00   96
 62  ω     78.00 178.00   1.00   15.00    --  108.00  77.00-180.00  100
 63  ω     85.00 175.00   1.00   15.00    --  108.00  64.00-150.00   90
 64  ω     83.00 176.00   1.00   15.00    --  108.00  69.00-134.59   93
 65  ω     82.00 178.00   1.00   15.00    --  108.00  38.00   0.00   96
 66  ω     78.00 178.00   1.00   15.00    --  108.00  77.00 -60.00  100
 67  ω     85.00 175.00   1.00   15.00    --  108.00  64.00  30.00   90
 68  ω     85.00 175.00   1.00   15.00    --  108.00  64.00 -30.00   90
 69  ω     85.00 175.00   1.00   15.00    --  108.00  64.00 -60.00   90
 70  ω     38.00 138.00   1.00   15.00    --  108.00 -77.00-120.00  100
 71  ω     85.00 175.00   1.00   15.00    --  108.00  64.00-180.00   90
 72  ω     85.00 175.00   1.00   15.00    --  108.00  64.00   0.00   90
 73  ω     85.00 175.00   1.00   15.00    --  108.00  64.00  90.00   90
 74  ω     85.00 175.00   1.00   15.00    --  108.00  64.00 150.00   90
 75  ω     85.00 175.00   1.00   15.00    --  108.00  64.00  60.00   90
 76  ω     78.00 178.00   1.00   15.00    --  108.00  77.00 150.00  100
 77  ω     85.00 175.00   1.00   15.00    --  108.00  64.00-120.00   90
 78  ω     41.00 131.00   1.00   15.00    --  108.00 -64.00  60.00   90
 79  ω     82.00 178.00   1.00   15.00    --  108.00  38.00 150.00   96
 80  ω     78.00 178.00   1.00   15.00    --  108.00  77.00   0.00  100
 81  ω     78.00 178.00   1.00   15.00    --  108.00  77.00 -90.00  100
 82  ω     36.00 113.00   1.00   15.00    --  108.00-111.00  30.00   77
 83  ω     78.00 178.00   1.00   15.00    --  108.00  77.00  30.00  100
 84  ω     36.00 109.00   1.00   15.00    --  108.00 -92.00  60.00   73
 85  ω     85.00 175.00   1.00   15.00    --  108.00  64.00 -90.00   90
 86  ω     36.00 113.00   1.00   15.00    --  108.00-111.00 -90.00   77
 87  ω     78.00 178.00   1.00   15.00    --  108.00  77.00 120.00  100
 88  ω     78.00 178.00   1.00   15.00    --  108.00  77.00-150.00  100
 89  ω     38.00 130.00   1.00   15.00    --  108.00 -50.00 150.00   92
 90  φ      0.00 120.00   1.00    1.00   0.93   0.00 -40.00    --   120
 91  φ      0.00 120.00   1.00    1.00  -0.93   0.00  40.00    --   120
 92  φ      0.00 120.00   1.00    1.00 -46.10   0.00 -60.00    --   120
 93  φ      0.00 120.00   1.00    1.00 -48.23   0.00 -40.00    --   120
 94  φ      0.00 120.00   1.00    1.00  -0.70   0.00 -60.00    --   120
 95  φ      0.00 120.00   1.00    1.00  48.23   0.00  40.00    --   120
 96  φ      0.00 120.00   1.00    5.00   5.77  54.00 -40.00    --   120
 97  φ    240.00 360.00   1.00    5.00  54.93  54.00 -40.00    --   120
 98  φ      0.00 120.00   1.00    5.00  53.30  54.00 -60.00    --   120
 99  φ    120.00 240.00   1.00    5.00  54.70  54.00  60.00    --   120
100  φ    240.00 360.00   1.00    5.00  53.07  54.00  40.00    --   120
101  φ      0.00 120.00   1.00    5.00  54.70  54.00  60.00    --   120
102  φ      0.00 120.00   1.00    5.00 100.10  54.00  60.00    --   120
103  φ    120.00 240.00   1.00    5.00   5.77  54.00 -40.00    --   120
104  φ    120.00 240.00   1.00    5.00  53.30  54.00 -60.00    --   120
105  φ      0.00 120.00   1.00    5.00   7.90  54.00 -60.00    --   120
106  φ    120.00 240.00   1.00    5.00   7.90  54.00 -60.00    --   120
107  ω     24.00 124.00   1.00    5.00    --   54.00  77.00 -30.00  100
108  φ      0.00 120.00   1.00    5.00  53.07  54.00  40.00    --   120
109  φ    120.00 240.00   1.00    5.00 100.10  54.00  60.00    --   120
110  φ    120.00 240.00   1.00    5.00  53.07  54.00  40.00    --   120
111  φ      0.00  66.00   1.00    5.00 102.23  54.00  40.00    --    66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237723000
_diffrn_orient_matrix_UB_12      0.0172807000
_diffrn_orient_matrix_UB_13      0.1291424000
_diffrn_orient_matrix_UB_21      0.0076408000
_diffrn_orient_matrix_UB_22      0.1401927000
_diffrn_orient_matrix_UB_23      -0.0170063000
_diffrn_orient_matrix_UB_31      -0.1451612000
_diffrn_orient_matrix_UB_32      0.0101936000
_diffrn_orient_matrix_UB_33      0.0171565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4614
_reflns_number_total             5132
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2019)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+0.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Co Co 0.26314(5) 0.84090(5) 0.11581(4) 0.02415(15) Uani 1 1 d . . . . .
S S 0.39184(9) 0.94616(8) 0.24263(7) 0.0295(2) Uani 1 1 d . . . . .
O1 O 0.4708(3) 0.5210(2) 0.1013(2) 0.0333(6) Uani 1 1 d . . . . .
O2 O -0.0534(3) 1.0499(3) 0.0172(3) 0.0453(8) Uani 1 1 d . . . . .
N1 N 0.3274(3) 0.6691(3) 0.1394(2) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.2673(3) 0.8209(3) -0.0497(2) 0.0255(7) Uani 1 1 d . . . . .
N3 N 0.0980(3) 0.9353(3) 0.1065(3) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.3453(4) 0.6027(3) 0.2482(3) 0.0277(8) Uani 1 1 d . . . . .
H1 H 0.381911 0.660375 0.306865 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4453(5) 0.5053(4) 0.2203(3) 0.0469(12) Uani 1 1 d . . . . .
H2A H 0.524142 0.517662 0.267227 0.056 Uiso 1 1 calc R U . . .
H2B H 0.411936 0.421683 0.234910 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3992(4) 0.6170(3) 0.0637(3) 0.0269(8) Uani 1 1 d . . . . .
C4 C 0.4126(4) 0.6478(3) -0.0533(3) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.470444 0.601336 -0.097270 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3462(4) 0.7412(3) -0.1053(3) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.3398(4) 0.7694(3) -0.2282(3) 0.0304(9) Uani 1 1 d . . . . .
C7 C 0.4031(4) 0.7219(4) -0.3204(3) 0.0378(10) Uani 1 1 d . . . . .
H7 H 0.462604 0.656512 -0.311138 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3768(5) 0.7727(4) -0.4268(3) 0.0473(12) Uani 1 1 d . . . . .
H8 H 0.420631 0.742969 -0.491169 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2872(5) 0.8668(4) -0.4408(3) 0.0475(12) Uani 1 1 d . . . . .
H9 H 0.271578 0.900596 -0.514511 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2205(5) 0.9118(4) -0.3492(3) 0.0432(11) Uani 1 1 d . . . . .
H10 H 0.157870 0.974363 -0.359357 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2480(4) 0.8625(3) -0.2418(3) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.2000(4) 0.8913(3) -0.1282(3) 0.0299(9) Uani 1 1 d . . . . .
C13 C 0.1006(4) 0.9658(3) -0.1015(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.060224 1.011132 -0.161476 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0533(4) 0.9801(3) 0.0105(3) 0.0324(9) Uani 1 1 d . . . . .
C15 C -0.0938(4) 1.0451(4) 0.1342(4) 0.0448(11) Uani 1 1 d . . . . .
H15A H -0.172530 0.995330 0.140630 0.054 Uiso 1 1 calc R U . . .
H15B H -0.110233 1.128800 0.163682 0.054 Uiso 1 1 calc R U . . .
C16 C 0.0184(4) 0.9845(4) 0.1998(4) 0.0359(9) Uani 1 1 d . . . . .
H16 H -0.014484 0.914322 0.245743 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2205(4) 0.5494(3) 0.2910(3) 0.0301(8) Uani 1 1 d . . . . .
H17 H 0.186158 0.490705 0.232211 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1218(4) 0.6498(4) 0.3077(4) 0.0359(9) Uani 1 1 d . . . . .
H18A H 0.155562 0.710743 0.362132 0.054 Uiso 1 1 calc R U . . .
H18B H 0.043542 0.613494 0.337249 0.054 Uiso 1 1 calc R U . . .
H18C H 0.102481 0.690022 0.234515 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2440(4) 0.4784(4) 0.4020(3) 0.0393(10) Uani 1 1 d . . . . .
H19A H 0.310149 0.416109 0.390693 0.059 Uiso 1 1 calc R U . . .
H19B H 0.164665 0.438154 0.424289 0.059 Uiso 1 1 calc R U . . .
H19C H 0.272222 0.535540 0.462127 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0933(5) 1.0725(4) 0.2789(4) 0.0424(10) Uani 1 1 d . . . . .
H20 H 0.168116 1.025716 0.311085 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0115(5) 1.1105(5) 0.3790(4) 0.0618(14) Uani 1 1 d . . . . .
H21A H -0.061064 1.159802 0.350851 0.093 Uiso 1 1 calc R U . . .
H21B H 0.063165 1.159378 0.433064 0.093 Uiso 1 1 calc R U . . .
H21C H -0.020159 1.036841 0.417295 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1456(5) 1.1832(4) 0.2172(4) 0.0515(12) Uani 1 1 d . . . . .
H22A H 0.198016 1.155507 0.153987 0.077 Uiso 1 1 calc R U . . .
H22B H 0.198150 1.232381 0.270329 0.077 Uiso 1 1 calc R U . . .
H22C H 0.074620 1.233342 0.187274 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5406(4) 0.8697(3) 0.2364(3) 0.0288(8) Uani 1 1 d . . . . .
C24 C 0.5907(4) 0.8294(4) 0.1339(3) 0.0334(8) Uani 1 1 d . . . . .
H24 H 0.545964 0.845729 0.064131 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7053(4) 0.7657(4) 0.1332(4) 0.0463(11) Uani 1 1 d . . . . .
H25 H 0.737982 0.736878 0.063228 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7720(5) 0.7440(4) 0.2341(5) 0.0544(14) Uani 1 1 d . . . . .
H26 H 0.849876 0.699194 0.233653 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7261(5) 0.7871(4) 0.3351(4) 0.0520(13) Uani 1 1 d . . . . .
H27 H 0.773703 0.774212 0.404012 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6114(4) 0.8491(4) 0.3372(3) 0.0399(9) Uani 1 1 d . . . . .
H28 H 0.580104 0.877996 0.407628 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co S 2.2894(10) . ?
Co N1 2.002(3) . ?
Co N2 1.956(3) . ?
Co N3 2.011(3) . ?
S C23 1.768(4) . ?
O1 C2 1.437(5) . ?
O1 C3 1.353(4) . ?
O2 C14 1.354(5) . ?
O2 C15 1.447(6) . ?
N1 C1 1.474(4) . ?
N1 C3 1.305(5) . ?
N2 C5 1.372(5) . ?
N2 C12 1.378(4) . ?
N3 C14 1.303(5) . ?
N3 C16 1.490(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.530(5) . ?
C1 C17 1.525(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.424(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(5) . ?
C5 C6 1.474(5) . ?
C6 C7 1.381(6) . ?
C6 C11 1.402(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(5) . ?
C11 C12 1.469(5) . ?
C12 C13 1.360(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(5) . ?
C16 H16 1.0000 . ?
C16 C20 1.534(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.519(6) . ?
C17 C19 1.529(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(6) . ?
C20 C22 1.514(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.394(5) . ?
C23 C28 1.398(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co S 100.71(8) . . ?
N1 Co N3 140.27(13) . . ?
N2 Co S 132.40(9) . . ?
N2 Co N1 91.02(11) . . ?
N2 Co N3 92.45(12) . . ?
N3 Co S 105.77(9) . . ?
C23 S Co 104.06(11) . . ?
C3 O1 C2 107.1(3) . . ?
C14 O2 C15 107.2(3) . . ?
C1 N1 Co 127.7(2) . . ?
C3 N1 Co 120.5(2) . . ?
C3 N1 C1 108.3(3) . . ?
C5 N2 Co 124.8(2) . . ?
C5 N2 C12 109.7(3) . . ?
C12 N2 Co 125.3(3) . . ?
C14 N3 Co 121.8(3) . . ?
C14 N3 C16 107.8(3) . . ?
C16 N3 Co 129.7(2) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C2 103.1(3) . . ?
N1 C1 C17 112.2(3) . . ?
C2 C1 H1 109.2 . . ?
C17 C1 H1 109.2 . . ?
C17 C1 C2 113.8(3) . . ?
O1 C2 C1 105.6(3) . . ?
O1 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
O1 C3 C4 115.4(3) . . ?
N1 C3 O1 115.9(3) . . ?
N1 C3 C4 128.7(3) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 H4 118.5 . . ?
N2 C5 C6 108.7(3) . . ?
C4 C5 N2 124.2(3) . . ?
C4 C5 C6 127.0(3) . . ?
C7 C6 C5 132.6(4) . . ?
C7 C6 C11 121.4(3) . . ?
C11 C6 C5 106.0(3) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.9(4) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 C12 107.4(3) . . ?
C10 C11 C6 120.4(4) . . ?
C10 C11 C12 132.2(4) . . ?
N2 C12 C11 107.9(3) . . ?
C13 C12 N2 124.0(4) . . ?
C13 C12 C11 128.0(3) . . ?
C12 C13 H13 117.9 . . ?
C12 C13 C14 124.2(3) . . ?
C14 C13 H13 117.9 . . ?
O2 C14 C13 114.9(3) . . ?
N3 C14 O2 116.0(4) . . ?
N3 C14 C13 129.1(4) . . ?
O2 C15 H15A 110.8 . . ?
O2 C15 H15B 110.8 . . ?
O2 C15 C16 104.7(3) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
N3 C16 C15 102.7(3) . . ?
N3 C16 H16 109.1 . . ?
N3 C16 C20 112.4(3) . . ?
C15 C16 H16 109.1 . . ?
C20 C16 C15 114.2(3) . . ?
C20 C16 H16 109.1 . . ?
C1 C17 H17 108.2 . . ?
C1 C17 C19 110.5(3) . . ?
C18 C17 C1 111.1(3) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 110.4(3) . . ?
C19 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.2 . . ?
C21 C20 C16 110.2(4) . . ?
C21 C20 H20 107.2 . . ?
C22 C20 C16 113.1(4) . . ?
C22 C20 H20 107.2 . . ?
C22 C20 C21 111.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S 122.3(3) . . ?
C24 C23 C28 118.4(4) . . ?
C28 C23 S 119.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 H28 119.7 . . ?

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
Co S C23 C24 41.0(3) . . . . ?
Co S C23 C28 -139.4(3) . . . . ?
Co N1 C1 C2 -156.5(3) . . . . ?
Co N1 C1 C17 80.6(4) . . . . ?
Co N1 C3 O1 159.3(2) . . . . ?
Co N1 C3 C4 -20.6(5) . . . . ?
Co N2 C5 C4 14.3(5) . . . . ?
Co N2 C5 C6 -169.0(2) . . . . ?
Co N2 C12 C11 169.4(2) . . . . ?
Co N2 C12 C13 -15.2(5) . . . . ?
Co N3 C14 O2 -175.0(2) . . . . ?
Co N3 C14 C13 5.2(6) . . . . ?
Co N3 C16 C15 -179.5(3) . . . . ?
Co N3 C16 C20 57.3(4) . . . . ?
S C23 C24 C25 -177.6(3) . . . . ?
S C23 C28 C27 178.5(3) . . . . ?
O1 C3 C4 C5 179.2(3) . . . . ?
O2 C15 C16 N3 -12.8(4) . . . . ?
O2 C15 C16 C20 109.2(4) . . . . ?
N1 C1 C2 O1 -2.1(4) . . . . ?
N1 C1 C17 C18 -58.7(4) . . . . ?
N1 C1 C17 C19 178.4(3) . . . . ?
N1 C3 C4 C5 -1.0(6) . . . . ?
N2 C5 C6 C7 176.8(4) . . . . ?
N2 C5 C6 C11 -3.9(4) . . . . ?
N2 C12 C13 C14 -0.3(6) . . . . ?
N3 C16 C20 C21 -174.7(3) . . . . ?
N3 C16 C20 C22 59.6(5) . . . . ?
C1 N1 C3 O1 -1.0(4) . . . . ?
C1 N1 C3 C4 179.2(4) . . . . ?
C2 O1 C3 N1 -0.5(4) . . . . ?
C2 O1 C3 C4 179.4(3) . . . . ?
C2 C1 C17 C18 -175.3(3) . . . . ?
C2 C1 C17 C19 61.8(4) . . . . ?
C3 O1 C2 C1 1.6(4) . . . . ?
C3 N1 C1 C2 1.9(4) . . . . ?
C3 N1 C1 C17 -120.9(3) . . . . ?
C3 C4 C5 N2 5.0(6) . . . . ?
C3 C4 C5 C6 -170.9(3) . . . . ?
C4 C5 C6 C7 -6.7(7) . . . . ?
C4 C5 C6 C11 172.6(4) . . . . ?
C5 N2 C12 C11 -5.5(4) . . . . ?
C5 N2 C12 C13 169.9(3) . . . . ?
C5 C6 C7 C8 -178.1(4) . . . . ?
C5 C6 C11 C10 178.9(3) . . . . ?
C5 C6 C11 C12 0.5(4) . . . . ?
C6 C7 C8 C9 -1.5(6) . . . . ?
C6 C11 C12 N2 3.0(4) . . . . ?
C6 C11 C12 C13 -172.2(4) . . . . ?
C7 C6 C11 C10 -1.7(6) . . . . ?
C7 C6 C11 C12 179.9(3) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C9 C10 C11 C6 -0.5(6) . . . . ?
C9 C10 C11 C12 177.4(4) . . . . ?
C10 C11 C12 N2 -175.2(4) . . . . ?
C10 C11 C12 C13 9.7(7) . . . . ?
C11 C6 C7 C8 2.7(6) . . . . ?
C11 C12 C13 C14 174.2(4) . . . . ?
C12 N2 C5 C4 -170.7(3) . . . . ?
C12 N2 C5 C6 5.9(4) . . . . ?
C12 C13 C14 O2 -174.3(3) . . . . ?
C12 C13 C14 N3 5.5(6) . . . . ?
C14 O2 C15 C16 11.1(4) . . . . ?
C14 N3 C16 C15 10.4(4) . . . . ?
C14 N3 C16 C20 -112.8(4) . . . . ?
C15 O2 C14 N3 -4.9(5) . . . . ?
C15 O2 C14 C13 174.9(3) . . . . ?
C15 C16 C20 C21 68.9(5) . . . . ?
C15 C16 C20 C22 -56.8(5) . . . . ?
C16 N3 C14 O2 -4.0(4) . . . . ?
C16 N3 C14 C13 176.3(4) . . . . ?
C17 C1 C2 O1 119.7(4) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C23 C28 C27 -1.9(6) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C28 2.0(7) . . . . ?
C26 C27 C28 C23 -0.5(7) . . . . ?
C28 C23 C24 C25 2.8(6) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ga_rem7a
_database_code_depnum_ccdc_archive 'CCDC 2056220'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29

_audit_block_code                ga_rem7a
_audit_block_refno               3568
_audit_block_usercomment         'rm40 dark red block'

_audit_creation_method           
;
encif (version 1.124)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C22 H26 Co I N3 O2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         550.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_diffrn_ambient_temperature      120(1)
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'
I I -0.4742 1.8119 '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.
;

_cell_length_a                   11.83518(11)
_cell_length_b                   11.45668(12)
_cell_length_c                   16.88113(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.3353(9)
_cell_angle_gamma                90
_cell_volume                     2236.10(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50128
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      34.1110
_cell_measurement_theta_min      2.7070
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
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_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 -13 0.0322
1 13 13 0.0442
-1 13 -12 0.0458
1 -13 12 0.0428
15 5 3 0.0460
-16 -2 0 0.0421
9 -12 -12 0.0479
-14 -5 15 0.0586
-14 9 8 0.0517
8 13 8 0.0459
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            120221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.249
_diffrn_reflns_theta_min         2.164
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 103.00   0.50   15.00    --   30.66  38.00  90.00  196
  2  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 150.00  186
  3  ω      1.00 101.00   0.50   15.00    --   30.66  77.00-150.00  200
  4  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 -90.00  186
  5  ω     10.00  99.00   0.50   15.00    --   30.66  57.00 -30.00  178
  6  ω     10.00  99.00   0.50   15.00    --   30.66  57.00 120.00  178
  7  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00  90.00  186
  8  ω    -38.00  52.00   0.50   15.00    --   30.66 -57.00-180.00  180
  9  ω      1.00 101.00   0.50   15.00    --   30.66  77.00 150.00  200
 10  ω      1.00 101.00   0.50   15.00    --   30.66  77.00   0.00  200
 11  ω      1.00 101.00   0.50   15.00    --   30.66  77.00 -90.00  200
 12  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 -30.00  186
 13  ω      1.00 101.00   0.50   15.00    --   30.66  77.00  90.00  200
 14  ω      5.00 103.00   0.50   15.00    --   30.66  38.00 -90.00  196
 15  ω    -38.00  52.00   0.50   15.00    --   30.66 -57.00 120.00  180
 16  ω    -42.00  56.00   0.50   15.00    --   30.66 -38.00 -60.00  196
 17  φ      0.00 120.00   0.50   15.00  31.58  30.66 -40.00    --   240
 18  φ      0.00 120.00   0.50   15.00  29.73  30.66  40.00    --   240
 19  φ      0.00  27.00   0.50   15.00  78.88  30.66  40.00    --    54
 20  φ      0.00 120.00   0.50   15.00 -17.57  30.66 -40.00    --   240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563163000
_diffrn_orient_matrix_UB_12      0.0123892000
_diffrn_orient_matrix_UB_13      0.0228052000
_diffrn_orient_matrix_UB_21      0.0234265000
_diffrn_orient_matrix_UB_22      -0.0132300000
_diffrn_orient_matrix_UB_23      -0.0342812000
_diffrn_orient_matrix_UB_31      -0.0066123000
_diffrn_orient_matrix_UB_32      0.0591931000
_diffrn_orient_matrix_UB_33      -0.0124336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                16530
_reflns_number_total             17938
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_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 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 7058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.2777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C51(H51), C66(H66), C67(H67), C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52(H52A,H52B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
I1 I 0.72576(2) 0.33754(2) -0.03137(2) 0.02100(4) Uani 1 1 d . . . . .
Co1 Co 0.89214(3) 0.34294(3) 0.09883(2) 0.01636(6) Uani 1 1 d . . . . .
O1 O 0.9559(2) 0.69498(17) 0.10224(12) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.9677(2) -0.00072(17) 0.15968(13) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.8975(2) 0.51328(19) 0.12507(13) 0.0191(4) Uani 1 1 d . . . . .
N2 N 1.05394(17) 0.3396(2) 0.08968(12) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.9037(2) 0.18470(19) 0.14952(13) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.8028(2) 0.5914(2) 0.13780(15) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.736706 0.584457 0.089993 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8564(3) 0.7125(2) 0.13703(18) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.801151 0.767172 0.103682 0.034 Uiso 1 1 calc R U . . .
H2B H 0.879472 0.744063 0.192736 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9759(2) 0.5789(2) 0.10336(14) 0.0213(5) Uani 1 1 d . . . . .
C4 C 1.0813(2) 0.5471(2) 0.07994(16) 0.0238(5) Uani 1 1 d . . . . .
H4 H 1.129037 0.607587 0.066800 0.029 Uiso 1 1 calc R U . . .
C5 C 1.1163(3) 0.4355(3) 0.07559(16) 0.0226(6) Uani 1 1 d . . . . .
C6 C 1.2270(3) 0.3942(3) 0.05840(17) 0.0277(6) Uani 1 1 d . . . . .
C7 C 1.3194(3) 0.4537(4) 0.03872(19) 0.0347(8) Uani 1 1 d . . . . .
H7 H 1.319510 0.536381 0.034266 0.042 Uiso 1 1 calc R U . . .
C8 C 1.4120(3) 0.3864(4) 0.0258(2) 0.0446(10) Uani 1 1 d . . . . .
H8 H 1.475952 0.423942 0.010879 0.054 Uiso 1 1 calc R U . . .
C9 C 1.4128(3) 0.2659(4) 0.0342(2) 0.0432(10) Uani 1 1 d . . . . .
H9 H 1.477443 0.223006 0.024980 0.052 Uiso 1 1 calc R U . . .
C10 C 1.3224(3) 0.2069(4) 0.05549(19) 0.0352(8) Uani 1 1 d . . . . .
H10 H 1.324180 0.124576 0.062243 0.042 Uiso 1 1 calc R U . . .
C11 C 1.2277(3) 0.2735(3) 0.06682(17) 0.0270(6) Uani 1 1 d . . . . .
C12 C 1.1184(3) 0.2402(3) 0.08825(17) 0.0230(6) Uani 1 1 d . . . . .
C13 C 1.0841(3) 0.1318(2) 0.10726(17) 0.0258(6) Uani 1 1 d . . . . .
H13 H 1.130466 0.066663 0.099841 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9827(3) 0.1115(2) 0.13755(16) 0.0235(5) Uani 1 1 d . . . . .
C15 C 0.8535(3) -0.0055(2) 0.17705(19) 0.0299(6) Uani 1 1 d . . . . .
H15A H 0.853040 -0.055034 0.225038 0.036 Uiso 1 1 calc R U . . .
H15B H 0.796691 -0.036923 0.130182 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8260(3) 0.1198(2) 0.19343(16) 0.0241(5) Uani 1 1 d . . . . .
H16 H 0.851677 0.135377 0.252858 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7581(2) 0.5679(3) 0.21511(18) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.711846 0.494207 0.206335 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6760(4) 0.6664(4) 0.2281(3) 0.0485(10) Uani 1 1 d . . . . .
H18A H 0.637684 0.644990 0.272105 0.073 Uiso 1 1 calc R U . . .
H18B H 0.617585 0.678686 0.178130 0.073 Uiso 1 1 calc R U . . .
H18C H 0.720227 0.738494 0.242467 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8537(3) 0.5503(3) 0.28914(18) 0.0384(8) Uani 1 1 d . . . . .
H19A H 0.906051 0.617541 0.295755 0.058 Uiso 1 1 calc R U . . .
H19B H 0.896811 0.479265 0.282521 0.058 Uiso 1 1 calc R U . . .
H19C H 0.820191 0.542722 0.337215 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6983(3) 0.1490(3) 0.16735(17) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.676143 0.145149 0.106828 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6245(3) 0.0612(3) 0.2019(2) 0.0385(8) Uani 1 1 d . . . . .
H21A H 0.640963 -0.017765 0.185163 0.058 Uiso 1 1 calc R U . . .
H21B H 0.542480 0.079031 0.181452 0.058 Uiso 1 1 calc R U . . .
H21C H 0.642785 0.066149 0.261213 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6749(3) 0.2719(3) 0.1936(2) 0.0346(7) Uani 1 1 d . . . . .
H22A H 0.700147 0.278525 0.252601 0.052 Uiso 1 1 calc R U . . .
H22B H 0.591892 0.288365 0.177692 0.052 Uiso 1 1 calc R U . . .
H22C H 0.717596 0.328063 0.167385 0.052 Uiso 1 1 calc R U . . .
I51 I 0.66200(2) 0.57687(2) -0.52074(2) 0.02547(4) Uani 1 1 d . . . . .
Co51 Co 0.82317(3) 0.59615(3) -0.39029(2) 0.01745(7) Uani 1 1 d . . . . .
O51 O 0.91187(19) 0.94408(18) -0.39095(13) 0.0272(4) Uani 1 1 d . . . . .
O52 O 0.90349(17) 0.27080(17) -0.28750(12) 0.0241(4) Uani 1 1 d . . . . .
N51 N 0.83893(19) 0.7678(2) -0.36950(13) 0.0197(4) Uani 1 1 d . . . . .
N52 N 0.98397(17) 0.5807(2) -0.40004(12) 0.0192(4) Uani 1 1 d . . . . .
N53 N 0.83303(18) 0.44972(19) -0.32480(13) 0.0185(4) Uani 1 1 d . . . . .
C51 C 0.7497(2) 0.8532(2) -0.35791(15) 0.0216(5) Uani 1 1 d . . . . .
H51 H 0.684582 0.851737 -0.406661 0.026 Uiso 1 1 calc R U . . .
C52 C 0.8141(3) 0.9695(3) -0.35572(18) 0.0275(6) Uani 1 1 d . . . . .
H52A H 0.764039 1.029593 -0.387734 0.033 Uiso 1 1 calc R U . . .
H52B H 0.839727 0.997643 -0.299288 0.033 Uiso 1 1 calc R U . . .
C53 C 0.9230(2) 0.8266(2) -0.39048(14) 0.0216(5) Uani 1 1 d . . . . .
C54 C 1.0252(2) 0.7847(3) -0.41286(16) 0.0235(5) Uani 1 1 d . . . . .
H54 H 1.076773 0.840534 -0.427167 0.028 Uiso 1 1 calc R U . . .
C55 C 1.0538(2) 0.6698(3) -0.41505(15) 0.0209(5) Uani 1 1 d . . . . .
C56 C 1.1631(2) 0.6199(3) -0.42733(16) 0.0233(6) Uani 1 1 d . . . . .
C57 C 1.2632(3) 0.6711(3) -0.44175(18) 0.0291(6) Uani 1 1 d . . . . .
H57 H 1.269225 0.753399 -0.446567 0.035 Uiso 1 1 calc R U . . .
C58 C 1.3543(2) 0.5981(3) -0.44890(17) 0.0315(7) Uani 1 1 d . . . . .
H58 H 1.423120 0.630650 -0.459914 0.038 Uiso 1 1 calc R U . . .
C59 C 1.3458(3) 0.4787(3) -0.44018(17) 0.0313(7) Uani 1 1 d . . . . .
H59 H 1.409371 0.430867 -0.445488 0.038 Uiso 1 1 calc R U . . .
C60 C 1.2473(2) 0.4264(3) -0.42388(17) 0.0263(6) Uani 1 1 d . . . . .
H60 H 1.242672 0.344253 -0.417374 0.032 Uiso 1 1 calc R U . . .
C61 C 1.1556(2) 0.4996(3) -0.41749(16) 0.0227(5) Uani 1 1 d . . . . .
C62 C 1.0424(2) 0.4769(3) -0.39721(16) 0.0203(5) Uani 1 1 d . . . . .
C63 C 1.0049(2) 0.3756(2) -0.36997(16) 0.0226(5) Uani 1 1 d . . . . .
H63 H 1.043192 0.305058 -0.378063 0.027 Uiso 1 1 calc R U . . .
C64 C 0.9100(2) 0.3703(2) -0.32946(15) 0.0205(5) Uani 1 1 d . . . . .
C65 C 0.8224(2) 0.2943(2) -0.23593(17) 0.0235(5) Uani 1 1 d . . . . .
H65A H 0.863722 0.309921 -0.179483 0.028 Uiso 1 1 calc R U . . .
H65B H 0.769249 0.227548 -0.236034 0.028 Uiso 1 1 calc R U . . .
C66 C 0.7562(2) 0.4025(2) -0.27352(15) 0.0181(4) Uani 1 1 d . . . . .
H66 H 0.751892 0.459867 -0.229615 0.022 Uiso 1 1 calc R U . . .
C67 C 0.7014(2) 0.8319(3) -0.28232(14) 0.0237(5) Uani 1 1 d . . . . .
H67 H 0.767041 0.834414 -0.233925 0.028 Uiso 1 1 calc R U . . .
C68 C 0.6433(3) 0.7134(3) -0.2847(2) 0.0319(7) Uani 1 1 d . . . . .
H68A H 0.580490 0.708371 -0.332925 0.048 Uiso 1 1 calc R U . . .
H68B H 0.611745 0.703479 -0.235952 0.048 Uiso 1 1 calc R U . . .
H68C H 0.700147 0.651882 -0.286703 0.048 Uiso 1 1 calc R U . . .
C69 C 0.6157(3) 0.9286(3) -0.2735(2) 0.0373(8) Uani 1 1 d . . . . .
H69A H 0.655832 1.003960 -0.266960 0.056 Uiso 1 1 calc R U . . .
H69B H 0.583182 0.913062 -0.225827 0.056 Uiso 1 1 calc R U . . .
H69C H 0.553284 0.930694 -0.322090 0.056 Uiso 1 1 calc R U . . .
C70 C 0.6339(2) 0.3789(2) -0.32298(15) 0.0184(4) Uani 1 1 d . . . . .
H70 H 0.603177 0.453750 -0.349554 0.022 Uiso 1 1 calc R U . . .
C71 C 0.5549(2) 0.3422(3) -0.26665(16) 0.0259(5) Uani 1 1 d . . . . .
H71A H 0.582112 0.267987 -0.240499 0.039 Uiso 1 1 calc R U . . .
H71B H 0.475730 0.332797 -0.298190 0.039 Uiso 1 1 calc R U . . .
H71C H 0.556291 0.402262 -0.225131 0.039 Uiso 1 1 calc R U . . .
C72 C 0.6328(2) 0.2889(3) -0.38982(17) 0.0270(6) Uani 1 1 d . . . . .
H72A H 0.682881 0.315521 -0.425506 0.040 Uiso 1 1 calc R U . . .
H72B H 0.553622 0.279435 -0.421419 0.040 Uiso 1 1 calc R U . . .
H72C H 0.661111 0.213919 -0.365442 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.6197(3) . ?
Co1 N1 1.999(2) . ?
Co1 N2 1.954(2) . ?
Co1 N3 1.997(2) . ?
O1 C2 1.438(4) . ?
O1 C3 1.350(3) . ?
O2 C14 1.361(3) . ?
O2 C15 1.445(4) . ?
N1 C1 1.486(3) . ?
N1 C3 1.306(3) . ?
N2 C5 1.372(4) . ?
N2 C12 1.374(4) . ?
N3 C14 1.303(4) . ?
N3 C16 1.496(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(4) . ?
C1 C17 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.434(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(4) . ?
C5 C6 1.479(4) . ?
C6 C7 1.388(5) . ?
C6 C11 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(4) . ?
C11 C12 1.465(4) . ?
C12 C13 1.366(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(4) . ?
C16 H16 1.0000 . ?
C16 C20 1.518(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.535(4) . ?
C17 C19 1.509(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(4) . ?
C20 C22 1.519(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
I51 Co51 2.5966(3) . ?
Co51 N51 2.000(2) . ?
Co51 N52 1.953(2) . ?
Co51 N53 1.999(2) . ?
O51 C52 1.440(4) . ?
O51 C53 1.352(3) . ?
O52 C64 1.353(3) . ?
O52 C65 1.452(3) . ?
N51 C51 1.483(3) . ?
N51 C53 1.311(3) . ?
N52 C55 1.370(4) . ?
N52 C62 1.372(4) . ?
N53 C64 1.301(3) . ?
N53 C66 1.484(3) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(4) . ?
C51 C67 1.525(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.426(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.362(4) . ?
C55 C56 1.469(4) . ?
C56 C57 1.389(4) . ?
C56 C61 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(4) . ?
C61 C62 1.474(4) . ?
C62 C63 1.358(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.436(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.530(4) . ?
C66 H66 1.0000 . ?
C66 C70 1.533(4) . ?
C67 H67 1.0000 . ?
C67 C68 1.519(5) . ?
C67 C69 1.530(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.528(3) . ?
C70 C72 1.526(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?

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 I1 101.05(6) . . ?
N2 Co1 I1 120.45(6) . . ?
N2 Co1 N1 92.94(10) . . ?
N2 Co1 N3 92.13(10) . . ?
N3 Co1 I1 107.98(7) . . ?
N3 Co1 N1 142.68(10) . . ?
C3 O1 C2 106.7(2) . . ?
C14 O2 C15 105.9(2) . . ?
C1 N1 Co1 129.09(18) . . ?
C3 N1 Co1 119.41(18) . . ?
C3 N1 C1 107.3(2) . . ?
C5 N2 Co1 124.8(2) . . ?
C5 N2 C12 109.8(2) . . ?
C12 N2 Co1 125.1(2) . . ?
C14 N3 Co1 120.3(2) . . ?
C14 N3 C16 107.1(2) . . ?
C16 N3 Co1 132.05(18) . . ?
N1 C1 H1 108.7 . . ?
N1 C1 C2 102.6(2) . . ?
N1 C1 C17 115.2(2) . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C17 112.7(2) . . ?
C17 C1 H1 108.7 . . ?
O1 C2 C1 104.8(2) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 114.0(2) . . ?
N1 C3 O1 116.0(2) . . ?
N1 C3 C4 130.0(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
N2 C5 C6 108.0(3) . . ?
C4 C5 N2 124.5(3) . . ?
C4 C5 C6 127.5(3) . . ?
C7 C6 C5 131.7(3) . . ?
C7 C6 C11 121.7(3) . . ?
C11 C6 C5 106.5(3) . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.8(4) . . ?
C8 C7 H7 121.6 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(4) . . ?
C11 C10 H10 121.4 . . ?
C6 C11 C10 121.0(3) . . ?
C6 C11 C12 107.3(3) . . ?
C10 C11 C12 131.7(3) . . ?
N2 C12 C11 108.1(3) . . ?
C13 C12 N2 123.7(3) . . ?
C13 C12 C11 128.1(3) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
O2 C14 C13 115.0(2) . . ?
N3 C14 O2 115.2(3) . . ?
N3 C14 C13 129.7(3) . . ?
O2 C15 H15A 110.9 . . ?
O2 C15 H15B 110.9 . . ?
O2 C15 C16 104.4(2) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
N3 C16 C15 101.7(2) . . ?
N3 C16 H16 108.8 . . ?
N3 C16 C20 115.2(2) . . ?
C15 C16 H16 108.8 . . ?
C15 C16 C20 113.3(2) . . ?
C20 C16 H16 108.8 . . ?
C1 C17 H17 107.4 . . ?
C1 C17 C18 109.7(3) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 C1 113.2(2) . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 111.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.3 . . ?
C16 C20 C21 111.1(2) . . ?
C16 C20 C22 110.6(2) . . ?
C21 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C22 C20 C21 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N51 Co51 I51 104.87(6) . . ?
N52 Co51 I51 118.25(6) . . ?
N52 Co51 N51 92.74(10) . . ?
N52 Co51 N53 91.60(9) . . ?
N53 Co51 I51 110.07(6) . . ?
N53 Co51 N51 137.41(9) . . ?
C53 O51 C52 106.5(2) . . ?
C64 O52 C65 106.0(2) . . ?
C51 N51 Co51 128.99(17) . . ?
C53 N51 Co51 120.36(19) . . ?
C53 N51 C51 107.5(2) . . ?
C55 N52 Co51 125.82(19) . . ?
C55 N52 C62 109.4(2) . . ?
C62 N52 Co51 124.68(19) . . ?
C64 N53 Co51 120.81(18) . . ?
C64 N53 C66 107.7(2) . . ?
C66 N53 Co51 131.12(16) . . ?
N51 C51 H51 109.0 . . ?
N51 C51 C52 102.2(2) . . ?
N51 C51 C67 114.2(2) . . ?
C52 C51 H51 109.0 . . ?
C67 C51 H51 109.0 . . ?
C67 C51 C52 113.1(2) . . ?
O51 C52 C51 104.7(2) . . ?
O51 C52 H52A 110.8 . . ?
O51 C52 H52B 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O51 C53 C54 114.9(2) . . ?
N51 C53 O51 115.8(2) . . ?
N51 C53 C54 129.4(3) . . ?
C53 C54 H54 117.9 . . ?
C55 C54 C53 124.2(3) . . ?
C55 C54 H54 117.9 . . ?
N52 C55 C56 108.7(2) . . ?
C54 C55 N52 123.5(3) . . ?
C54 C55 C56 127.6(3) . . ?
C57 C56 C55 132.1(3) . . ?
C57 C56 C61 121.1(3) . . ?
C61 C56 C55 106.7(3) . . ?
C56 C57 H57 121.1 . . ?
C56 C57 C58 117.9(3) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.1(3) . . ?
C61 C60 H60 121.4 . . ?
C56 C61 C62 106.6(3) . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 C62 132.3(3) . . ?
N52 C62 C61 108.4(2) . . ?
C63 C62 N52 123.7(2) . . ?
C63 C62 C61 127.4(3) . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C64 122.9(3) . . ?
C64 C63 H63 118.6 . . ?
O52 C64 C63 115.0(2) . . ?
N53 C64 O52 116.0(2) . . ?
N53 C64 C63 128.9(2) . . ?
O52 C65 H65A 110.9 . . ?
O52 C65 H65B 110.9 . . ?
O52 C65 C66 104.3(2) . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
N53 C66 C65 102.4(2) . . ?
N53 C66 H66 109.1 . . ?
N53 C66 C70 111.8(2) . . ?
C65 C66 H66 109.1 . . ?
C65 C66 C70 115.0(2) . . ?
C70 C66 H66 109.1 . . ?
C51 C67 H67 108.4 . . ?
C51 C67 C69 109.9(2) . . ?
C68 C67 C51 111.7(2) . . ?
C68 C67 H67 108.4 . . ?
C68 C67 C69 110.1(3) . . ?
C69 C67 H67 108.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.6 . . ?
C71 C70 C66 110.0(2) . . ?
C71 C70 H70 107.6 . . ?
C72 C70 C66 112.3(2) . . ?
C72 C70 H70 107.6 . . ?
C72 C70 C71 111.4(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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 N1 C1 C2 -168.14(18) . . . . ?
Co1 N1 C1 C17 69.0(3) . . . . ?
Co1 N1 C3 O1 162.30(17) . . . . ?
Co1 N1 C3 C4 -17.5(4) . . . . ?
Co1 N2 C5 C4 11.9(4) . . . . ?
Co1 N2 C5 C6 -170.08(17) . . . . ?
Co1 N2 C12 C11 170.36(17) . . . . ?
Co1 N2 C12 C13 -12.0(4) . . . . ?
Co1 N3 C14 O2 -166.40(18) . . . . ?
Co1 N3 C14 C13 15.8(4) . . . . ?
Co1 N3 C16 C15 152.8(2) . . . . ?
Co1 N3 C16 C20 29.9(3) . . . . ?
O1 C3 C4 C5 -178.7(2) . . . . ?
O2 C15 C16 N3 23.4(3) . . . . ?
O2 C15 C16 C20 147.6(2) . . . . ?
N1 C1 C2 O1 15.8(3) . . . . ?
N1 C1 C17 C18 170.5(3) . . . . ?
N1 C1 C17 C19 45.4(4) . . . . ?
N1 C3 C4 C5 1.1(4) . . . . ?
N2 C5 C6 C7 178.4(3) . . . . ?
N2 C5 C6 C11 -2.7(3) . . . . ?
N2 C12 C13 C14 -5.8(4) . . . . ?
N3 C16 C20 C21 167.9(2) . . . . ?
N3 C16 C20 C22 -69.5(3) . . . . ?
C1 N1 C3 O1 3.3(3) . . . . ?
C1 N1 C3 C4 -176.5(2) . . . . ?
C2 O1 C3 N1 7.5(3) . . . . ?
C2 O1 C3 C4 -172.6(2) . . . . ?
C2 C1 C17 C18 53.2(3) . . . . ?
C2 C1 C17 C19 -71.9(3) . . . . ?
C3 O1 C2 C1 -14.5(3) . . . . ?
C3 N1 C1 C2 -11.9(3) . . . . ?
C3 N1 C1 C17 -134.8(2) . . . . ?
C3 C4 C5 N2 2.7(4) . . . . ?
C3 C4 C5 C6 -174.9(3) . . . . ?
C4 C5 C6 C7 -3.7(5) . . . . ?
C4 C5 C6 C11 175.2(3) . . . . ?
C5 N2 C12 C11 -3.6(3) . . . . ?
C5 N2 C12 C13 174.0(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C5 C6 C11 C10 -179.1(3) . . . . ?
C5 C6 C11 C12 0.5(3) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C6 C11 C12 N2 1.9(3) . . . . ?
C6 C11 C12 C13 -175.7(3) . . . . ?
C7 C6 C11 C10 -0.1(5) . . . . ?
C7 C6 C11 C12 179.5(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C6 -1.3(5) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 N2 -178.6(3) . . . . ?
C10 C11 C12 C13 3.9(5) . . . . ?
C11 C6 C7 C8 1.5(5) . . . . ?
C11 C12 C13 C14 171.4(3) . . . . ?
C12 N2 C5 C4 -174.1(3) . . . . ?
C12 N2 C5 C6 3.9(3) . . . . ?
C12 C13 C14 O2 -174.6(3) . . . . ?
C12 C13 C14 N3 3.2(5) . . . . ?
C14 O2 C15 C16 -20.9(3) . . . . ?
C14 N3 C16 C15 -18.2(3) . . . . ?
C14 N3 C16 C20 -141.2(2) . . . . ?
C15 O2 C14 N3 10.0(3) . . . . ?
C15 O2 C14 C13 -171.9(2) . . . . ?
C15 C16 C20 C21 51.3(3) . . . . ?
C15 C16 C20 C22 173.9(2) . . . . ?
C16 N3 C14 O2 5.9(3) . . . . ?
C16 N3 C14 C13 -171.9(3) . . . . ?
C17 C1 C2 O1 140.3(2) . . . . ?
Co51 N51 C51 C52 -173.05(18) . . . . ?
Co51 N51 C51 C67 64.5(3) . . . . ?
Co51 N51 C53 O51 165.72(16) . . . . ?
Co51 N51 C53 C54 -14.4(4) . . . . ?
Co51 N52 C55 C54 10.5(4) . . . . ?
Co51 N52 C55 C56 -173.39(16) . . . . ?
Co51 N52 C62 C61 172.59(16) . . . . ?
Co51 N52 C62 C63 -14.9(4) . . . . ?
Co51 N53 C64 O52 -175.07(17) . . . . ?
Co51 N53 C64 C63 8.3(4) . . . . ?
Co51 N53 C66 C65 -174.87(18) . . . . ?
Co51 N53 C66 C70 61.5(3) . . . . ?
O51 C53 C54 C55 178.9(2) . . . . ?
O52 C65 C66 N53 -18.0(3) . . . . ?
O52 C65 C66 C70 103.5(2) . . . . ?
N51 C51 C52 O51 17.8(3) . . . . ?
N51 C51 C67 C68 -60.9(3) . . . . ?
N51 C51 C67 C69 176.7(2) . . . . ?
N51 C53 C54 C55 -0.9(4) . . . . ?
N52 C55 C56 C57 -177.8(3) . . . . ?
N52 C55 C56 C61 -1.1(3) . . . . ?
N52 C62 C63 C64 -10.2(4) . . . . ?
N53 C66 C70 C71 -174.3(2) . . . . ?
N53 C66 C70 C72 61.0(3) . . . . ?
C51 N51 C53 O51 4.1(3) . . . . ?
C51 N51 C53 C54 -176.1(2) . . . . ?
C52 O51 C53 N51 8.1(3) . . . . ?
C52 O51 C53 C54 -171.7(2) . . . . ?
C52 C51 C67 C68 -177.2(2) . . . . ?
C52 C51 C67 C69 60.3(3) . . . . ?
C53 O51 C52 C51 -16.1(3) . . . . ?
C53 N51 C51 C52 -13.6(3) . . . . ?
C53 N51 C51 C67 -136.0(2) . . . . ?
C53 C54 C55 N52 3.6(4) . . . . ?
C53 C54 C55 C56 -171.7(3) . . . . ?
C54 C55 C56 C57 -1.9(5) . . . . ?
C54 C55 C56 C61 174.8(3) . . . . ?
C55 N52 C62 C61 -4.2(3) . . . . ?
C55 N52 C62 C63 168.3(3) . . . . ?
C55 C56 C57 C58 178.5(3) . . . . ?
C55 C56 C61 C60 -178.8(2) . . . . ?
C55 C56 C61 C62 -1.4(3) . . . . ?
C56 C57 C58 C59 -1.3(4) . . . . ?
C56 C61 C62 N52 3.4(3) . . . . ?
C56 C61 C62 C63 -168.7(3) . . . . ?
C57 C56 C61 C60 -1.7(4) . . . . ?
C57 C56 C61 C62 175.8(2) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C58 C59 C60 C61 0.7(4) . . . . ?
C59 C60 C61 C56 0.2(4) . . . . ?
C59 C60 C61 C62 -176.5(3) . . . . ?
C60 C61 C62 N52 -179.6(3) . . . . ?
C60 C61 C62 C63 8.3(5) . . . . ?
C61 C56 C57 C58 2.2(4) . . . . ?
C61 C62 C63 C64 160.9(3) . . . . ?
C62 N52 C55 C54 -172.8(3) . . . . ?
C62 N52 C55 C56 3.3(3) . . . . ?
C62 C63 C64 O52 -162.9(2) . . . . ?
C62 C63 C64 N53 13.7(5) . . . . ?
C64 O52 C65 C66 17.8(3) . . . . ?
C64 N53 C66 C65 12.3(3) . . . . ?
C64 N53 C66 C70 -111.4(2) . . . . ?
C65 O52 C64 N53 -11.0(3) . . . . ?
C65 O52 C64 C63 166.1(2) . . . . ?
C65 C66 C70 C71 69.5(3) . . . . ?
C65 C66 C70 C72 -55.2(3) . . . . ?
C66 N53 C64 O52 -1.3(3) . . . . ?
C66 N53 C64 C63 -178.0(3) . . . . ?
C67 C51 C52 O51 141.0(2) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.840

_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ga_rem9
_database_code_depnum_ccdc_archive 'CCDC 2056222'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03

_audit_block_code                ga_rm9
_audit_block_refno               3592
_audit_block_usercomment         'rm14, needle, brown'

_audit_creation_method           
;
encif (version 1.114)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.06.28 svn.raecde09 for OlexSys, GUI svn.r6132)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H35 Co N3 O3 Si'
_chemical_formula_sum            'C25 H35 Co N3 O3 Si'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         512.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent light brown'
_diffrn_ambient_temperature      120(1)
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'
Si Si 0.2541 0.3302 '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.
;

_cell_length_a                   10.4793(2)
_cell_length_b                   14.5506(3)
_cell_length_c                   16.9441(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.139(2)
_cell_angle_gamma                90
_cell_volume                     2583.14(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      69.2970
_cell_measurement_theta_min      4.0010
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 2 0.0322
0 -1 -11 0.0089
0 1 11 0.0089
-1 -9 1 0.0651
-7 0 -2 0.0213
1 9 -1 0.0651
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.148
_diffrn_reflns_theta_min         2.608
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  70.00   1.00    4.00    --    0.00  77.00 150.00  100
  2  ω    -72.00  26.00   1.00    4.00    --    0.00 -38.00-180.00   98
  3  ω    -72.00  26.00   1.00    4.00    --    0.00 -38.00 -30.00   98
  4  ω    -40.00   3.00   1.00    4.00    --   14.00 119.00   0.60   43
  5  ω    -32.00  13.00   1.00    4.00    --   14.00 107.00 -75.74   45
  6  ω    -22.00  11.00   1.00    4.00    --   26.00 110.00-167.39   33
  7  ω    -29.00  -3.00   1.00   10.00    --   30.00 127.00  93.06   26
  8  ω     -1.00  26.00   1.00   10.00    --   38.00  94.00 179.30   27
  9  ω      5.00  32.00   1.00   10.00    --   42.00  90.00-130.05   27
 10  ω      5.00  32.00   1.00   10.00    --   42.00  90.00  63.78   27
 11  ω     12.00  38.00   1.00   10.00    --   46.00  84.00  79.23   26
 12  ω     13.00  40.00   1.00   10.00    --   46.00  83.00-175.86   27
 13  ω     12.00  38.00   1.00   10.00    --   46.00  84.00 -53.05   26
 14  ω     13.00  40.00   1.00   10.00    --   46.00  83.00  13.76   27
 15  ω     17.00  42.00   1.00   10.00    --   50.00  82.00 130.81   25
 16  ω     17.00  42.00   1.00   10.00    --   50.00  82.00 178.15   25
 17  ω     18.00  43.00   1.00   10.00    --   50.00  81.00 111.26   25
 18  ω     18.00  43.00   1.00   10.00    --   50.00  81.00 -95.08   25
 19  ω     18.00  43.00   1.00   10.00    --   50.00  81.00 158.11   25
 20  ω     39.00  96.00   1.00   10.00    --   54.00 -99.00-180.00   57
 21  ω     26.00  51.00   1.00   10.00    --   54.00  76.00 -33.70   25
 22  ω      2.00  36.00   1.00   10.00    --   54.00 -99.00-180.00   34
 23  ω     24.00  94.00   1.00   10.00    --   54.00-125.00-180.00   70
 24  ω    -14.00  74.00   1.00   10.00    --   54.00 -57.00 -90.00   88
 25  ω    -15.00  66.00   1.00   10.00    --   54.00 -57.00   0.00   81
 26  ω     24.00  51.00   1.00   10.00    --   54.00  77.00  30.00   27
 27  ω     27.00  54.00   1.00   10.00    --   54.00  77.00-120.00   27
 28  ω     25.00  50.00   1.00   10.00    --   54.00  77.00  90.00   25
 29  ω     29.00  56.00   1.00   10.00    --   54.00  77.00  60.00   27
 30  ω     27.00  54.00   1.00   10.00    --   54.00  77.00 -60.00   27
 31  ω     31.00  56.00   1.00   10.00    --   58.00  73.00 141.37   25
 32  ω     33.00  60.00   1.00   10.00    --   58.00  70.00  84.67   27
 33  ω     30.00  58.00   1.00   10.00    --   58.00  76.00 -11.99   28
 34  ω     29.00  56.00   1.00   10.00    --   58.00  76.00  90.88   27
 35  ω     29.00  56.00   1.00   10.00    --   58.00  76.00 104.02   27
 36  ω     92.00 120.00   1.00   10.00    --   58.00  77.00 -87.79   28
 37  ω     31.00  58.00   1.00   10.00    --   58.00  77.00-133.26   27
 38  ω     30.00  57.00   1.00   10.00    --   58.00  75.00  40.19   27
 39  ω     37.00  64.00   1.00   10.00    --   58.00  75.00 150.52   27
 40  ω     30.00  57.00   1.00   10.00    --   58.00  75.00-173.70   27
 41  ω     30.00  57.00   1.00   10.00    --   58.00  77.00 -87.79   27
 42  ω     28.00  55.00   1.00   10.00    --   58.00  77.00  10.26   27
 43  ω     30.00  55.00   1.00   10.00    --   58.00  76.00-163.54   25
 44  ω     82.00 107.00   1.00   10.00    --   58.00  76.00 104.02   25
 45  ω     87.00 114.00   1.00   10.00    --   62.00  74.00  56.02   27
 46  ω     43.00  70.00   1.00   10.00    --   62.00  74.00 -66.05   27
 47  ω     35.00  70.00   1.00   10.00    --   62.00  74.00  56.02   35
 48  ω     33.00  80.00   1.00   10.00    --   62.00  75.00-169.67   47
 49  ω     34.00  60.00   1.00   10.00    --   62.00  76.00 -97.98   26
 50  ω     36.00  63.00   1.00   10.00    --   62.00  76.00 129.24   27
 51  ω     48.00  73.00   1.00   10.00    --   62.00  66.00  27.70   25
 52  ω     40.00  67.00   1.00   10.00    --   66.00  76.00  46.74   27
 53  ω    104.00 133.00   1.00   10.00    --   66.00  68.00   8.48   29
 54  ω     47.00  82.00   1.00   10.00    --   66.00  56.00 -48.36   35
 55  ω     45.00  72.00   1.00   10.00    --   66.00  68.00-131.69   27
 56  ω     90.00 120.00   1.00   10.00    --   66.00  56.00 -48.36   30
 57  ω     41.00  68.00   1.00   10.00    --   66.00  76.00-116.73   27
 58  ω     42.00  98.00   1.00   10.00    --   66.00  68.00   8.48   56
 59  ω     36.00  63.00   1.00   10.00    --   66.00  77.00 161.92   27
 60  ω     37.00  64.00   1.00   10.00    --   66.00  76.00  36.97   27
 61  ω     43.00  99.00   1.00   10.00    --   66.00  68.00 101.23   56
 62  ω     42.00  69.00   1.00   10.00    --   70.00  73.00 -53.82   27
 63  ω     50.00  77.00   1.00   10.00    --   70.00  62.00 124.85   27
 64  ω     51.00  76.00   1.00   10.00    --   74.00  68.00 130.21   25
 65  ω     50.00 143.00   1.00   10.00    --   74.00  71.00-124.90   93
 66  ω     47.00  74.00   1.00   10.00    --   74.00  71.00-150.74   27
 67  ω     51.00  85.00   1.00   10.00    --   78.00  74.00 155.72   34
 68  ω     48.00  75.00   1.00   10.00    --   78.00  77.00  24.00   27
 69  ω     54.00 123.00   1.00   10.00    --   78.00  68.00 -55.71   69
 70  ω     52.00  86.00   1.00   10.00    --   78.00  70.00  49.45   34
 71  ω     51.00  82.00   1.00   10.00    --   78.00  73.00 143.40   31
 72  ω     48.00  86.00   1.00   10.00    --   78.00  77.00  70.46   38
 73  ω     52.00 132.00   1.00   20.00    --   82.00  77.00  48.37   80
 74  ω     53.00  79.00   1.00   20.00    --   82.00  76.00 121.01   26
 75  ω     60.00 152.00   1.00   20.00    --   82.00  46.00  -8.46   92
 76  ω     59.00  99.00   1.00   20.00    --   86.00  71.00  78.40   40
 77  ω     58.00 119.00   1.00   20.00    --   86.00  74.00 154.65   61
 78  ω     70.00  97.00   1.00   20.00    --   86.00  64.00-134.82   27
 79  ω     64.00  91.00   1.00   20.00    --   86.00  50.00 -76.45   27
 80  ω     62.00 113.00   1.00   20.00    --   90.00  76.00 113.07   51
 81  ω     60.00  86.00   1.00   20.00    --   90.00  77.00-164.22   26
 82  ω    111.00 138.00   1.00   20.00    --   94.00  76.00   4.24   27
 83  ω     65.00  96.00   1.00   20.00    --   94.00  76.00   4.24   31
 84  ω     71.00  97.00   1.00   20.00    --   98.00  74.00-174.57   26
 85  ω    115.00 172.00   1.00   20.00    --  102.00  75.00  -0.37   57
 86  ω     73.00 101.00   1.00   20.00    --  102.00  75.00  -0.37   28
 87  ω     79.00 111.00   1.00   20.00    --  102.00  65.00 -62.74   32
 88  ω     85.00 111.00   1.00   20.00    --  108.00  64.00 -30.00   26
 89  ω    116.00 178.00   1.00   20.00    --  108.00  77.00 120.00   62
 90  ω     84.00 109.00   1.00   20.00    --  108.00  38.00   0.00   25
 91  ω     79.00 104.00   1.00   20.00    --  108.00  77.00 120.00   25
 92  ω     36.00 106.00   1.00   20.00    --  108.00 -92.00  30.00   70
 93  ω     86.00 113.00   1.00   20.00    --  108.00  64.00-150.00   27
 94  ω     85.00 171.00   1.00   20.00    --  108.00  64.00-180.00   86
 95  ω     40.00 108.00   1.00   20.00    --  108.00 -92.00-180.00   68
 96  ω     79.00 106.00   1.00   20.00    --  108.00  77.00   0.00   27
 97  ω     76.00 108.00   1.00   20.00    --  108.00-111.00 150.00   32
 98  ω    115.00 166.00   1.00   20.00    --  108.00  64.00 150.00   51
 99  ω     85.00 112.00   1.00   20.00    --  108.00  64.00 150.00   27
100  ω     87.00 129.00   1.00   20.00    --  108.00  64.00 120.00   42
101  ω     88.00 177.00   1.00   20.00    --  108.00  54.00-143.72   89
102  ω     84.00 154.00   1.00   20.00    --  108.00  42.00 -62.45   70
103  ω     83.00 132.00   1.00   20.00    --  108.00  38.00 -90.00   49
104  ω     86.00 146.00   1.00   20.00    --  108.00  64.00  30.00   60
105  ω     69.00 113.00   1.00   20.00    --  108.00-111.00   0.00   44
106  ω     85.00 111.00   1.00   20.00    --  108.00  64.00  60.00   26
107  ω     78.00 177.00   1.00   20.00    --  108.00  77.00 -30.00   99
108  ω    146.00 173.00   1.00   20.00    --  108.00  77.00  90.00   27
109  ω     78.00 105.00   1.00   20.00    --  108.00  77.00  90.00   27
110  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 -90.00   26
111  ω     85.00 167.00   1.00   20.00    --  108.00  64.00 -90.00   82
112  ω     86.00 170.00   1.00   20.00    --  108.00  64.00 -60.00   84
113  ω     81.00 174.00   1.00   20.00    --  108.00  77.00  60.00   93
114  ω     81.00 108.00   1.00   20.00    --  108.00  77.00-180.00   27
115  ω    133.00 166.00   1.00   20.00    --  108.00  77.00-120.00   33
116  ω     82.00 115.00   1.00   20.00    --  108.00  38.00  60.00   33
117  ω     79.00 104.00   1.00   20.00    --  108.00  77.00-120.00   25
118  ω     79.00 104.00   1.00   20.00    --  108.00  77.00 -60.00   25
119  ω     79.00 104.00   1.00   20.00    --  108.00  77.00-150.00   25
120  ω     91.00 135.00   1.00   20.00    --  108.00 -77.00-150.00   44
121  ω     41.00  73.00   1.00   20.00    --  108.00 -77.00-150.00   32
122  ω     78.00 178.00   1.00   20.00    --  108.00  77.00  30.00  100
123  ω     41.00 131.00   1.00   20.00    --  108.00 -64.00  30.00   90
124  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 150.00   26
125  ω     68.00 107.00   1.00   20.00    --  108.00-111.00 -90.00   39
126  ω     86.00 174.00   1.00   20.00    --  108.00  64.00  90.00   88
127  ω     86.00 111.00   1.00   20.00    --  108.00  64.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263807000
_diffrn_orient_matrix_UB_12      0.0104016000
_diffrn_orient_matrix_UB_13      0.0886686000
_diffrn_orient_matrix_UB_21      0.0692881000
_diffrn_orient_matrix_UB_22      0.0934105000
_diffrn_orient_matrix_UB_23      0.0005069000
_diffrn_orient_matrix_UB_31      -0.1269690000
_diffrn_orient_matrix_UB_32      0.0487421000
_diffrn_orient_matrix_UB_33      -0.0202099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                7831
_reflns_number_total             9887
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+0.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C51(H51), C66(H66), C67(H67), C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52(H52A,H52B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.86806(7) 0.46469(6) 0.44043(5) 0.0302(2) Uani 1 1 d . . . . .
Si1 Si 0.80391(14) 0.46741(12) 0.61760(8) 0.0356(3) Uani 1 1 d . . . . .
O1 O 1.2215(4) 0.5879(3) 0.4100(3) 0.0478(10) Uani 1 1 d . . . . .
O2 O 0.5373(4) 0.4001(3) 0.3151(2) 0.0382(9) Uani 1 1 d . . . . .
O3 O 0.8564(3) 0.4147(2) 0.5415(2) 0.0346(8) Uani 1 1 d . . . . .
N1 N 1.0506(4) 0.4969(3) 0.4234(2) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.8163(4) 0.5888(3) 0.4029(3) 0.0319(10) Uani 1 1 d . . . . .
N3 N 0.7334(4) 0.4070(3) 0.3712(3) 0.0328(10) Uani 1 1 d . . . . .
C1 C 1.1609(5) 0.4351(4) 0.4341(3) 0.0396(14) Uani 1 1 d . . . . .
H1 H 1.171998 0.423132 0.491909 0.048 Uiso 1 1 calc R U . . .
C2 C 1.2710(6) 0.4948(4) 0.4088(4) 0.0491(16) Uani 1 1 d . . . . .
H2A H 1.344563 0.488306 0.445956 0.059 Uiso 1 1 calc R U . . .
H2B H 1.298422 0.477922 0.355171 0.059 Uiso 1 1 calc R U . . .
C3 C 1.0931(5) 0.5800(4) 0.4144(3) 0.0371(13) Uani 1 1 d . . . . .
C4 C 1.0231(5) 0.6641(4) 0.4073(3) 0.0382(13) Uani 1 1 d . . . . .
H4 H 1.068432 0.720641 0.407335 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8926(5) 0.6656(4) 0.4004(3) 0.0356(12) Uani 1 1 d . . . . .
C6 C 0.8137(6) 0.7454(4) 0.3778(3) 0.0363(13) Uani 1 1 d . . . . .
C7 C 0.8414(6) 0.8375(4) 0.3673(3) 0.0421(14) Uani 1 1 d . . . . .
H7 H 0.924660 0.860918 0.377744 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7432(6) 0.8944(4) 0.3409(4) 0.0466(15) Uani 1 1 d . . . . .
H8 H 0.759939 0.957997 0.333554 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6227(7) 0.8615(4) 0.3251(3) 0.0462(15) Uani 1 1 d . . . . .
H9 H 0.557872 0.902499 0.306969 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5940(6) 0.7689(4) 0.3353(3) 0.0398(13) Uani 1 1 d . . . . .
H10 H 0.510744 0.745790 0.324166 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6905(5) 0.7117(4) 0.3622(3) 0.0344(12) Uani 1 1 d . . . . .
C12 C 0.6978(5) 0.6105(4) 0.3751(3) 0.0325(12) Uani 1 1 d . . . . .
C13 C 0.6061(5) 0.5476(4) 0.3553(3) 0.0337(12) Uani 1 1 d . . . . .
H13 H 0.522032 0.568907 0.343945 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6308(5) 0.4508(4) 0.3507(3) 0.0308(11) Uani 1 1 d . . . . .
C15 C 0.5866(6) 0.3077(4) 0.3062(3) 0.0377(13) Uani 1 1 d . . . . .
H15A H 0.596846 0.292305 0.249769 0.045 Uiso 1 1 calc R U . . .
H15B H 0.528729 0.262145 0.330126 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7167(5) 0.3090(4) 0.3499(3) 0.0330(12) Uani 1 1 d . . . . .
H16 H 0.784216 0.291821 0.311757 0.040 Uiso 1 1 calc R U . . .
C17 C 1.1434(6) 0.3438(4) 0.3937(4) 0.0424(14) Uani 1 1 d . . . . .
H17 H 1.070829 0.312038 0.419726 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2622(6) 0.2848(5) 0.4079(4) 0.0514(16) Uani 1 1 d . . . . .
H18A H 1.247719 0.223304 0.386031 0.077 Uiso 1 1 calc R U . . .
H18B H 1.280005 0.280103 0.464803 0.077 Uiso 1 1 calc R U . . .
H18C H 1.335227 0.313264 0.382155 0.077 Uiso 1 1 calc R U . . .
C19 C 1.1091(7) 0.3514(5) 0.3069(4) 0.063(2) Uani 1 1 d . . . . .
H19A H 1.179883 0.379769 0.278950 0.094 Uiso 1 1 calc R U . . .
H19B H 1.032340 0.389284 0.300165 0.094 Uiso 1 1 calc R U . . .
H19C H 1.092690 0.289886 0.285351 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7268(5) 0.2443(4) 0.4214(3) 0.0359(12) Uani 1 1 d . . . . .
H20 H 0.811445 0.255543 0.447945 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6241(6) 0.2618(4) 0.4819(3) 0.0427(14) Uani 1 1 d . . . . .
H21A H 0.624533 0.326905 0.496600 0.064 Uiso 1 1 calc R U . . .
H21B H 0.641274 0.224158 0.528870 0.064 Uiso 1 1 calc R U . . .
H21C H 0.540453 0.245501 0.459088 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7857(7) 0.3849(5) 0.7009(4) 0.0536(17) Uani 1 1 d . . . . .
H22A H 0.727887 0.335186 0.684524 0.080 Uiso 1 1 calc R U . . .
H22B H 0.750427 0.417032 0.746334 0.080 Uiso 1 1 calc R U . . .
H22C H 0.869289 0.359108 0.715479 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6456(6) 0.5232(5) 0.5968(4) 0.0462(15) Uani 1 1 d . . . . .
H23A H 0.654952 0.569861 0.555536 0.069 Uiso 1 1 calc R U . . .
H23B H 0.615027 0.552427 0.644972 0.069 Uiso 1 1 calc R U . . .
H23C H 0.583983 0.476645 0.578887 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9190(6) 0.5596(4) 0.6481(4) 0.0478(15) Uani 1 1 d . . . . .
H24A H 1.001150 0.531713 0.663045 0.072 Uiso 1 1 calc R U . . .
H24B H 0.885305 0.593259 0.693177 0.072 Uiso 1 1 calc R U . . .
H24C H 0.931010 0.602034 0.603935 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7255(6) 0.1449(4) 0.3924(4) 0.0440(14) Uani 1 1 d . . . . .
H50A H 0.645627 0.132883 0.363169 0.066 Uiso 1 1 calc R U . . .
H50B H 0.732286 0.103264 0.437734 0.066 Uiso 1 1 calc R U . . .
H50C H 0.797880 0.134777 0.357652 0.066 Uiso 1 1 calc R U . . .
Co51 Co 0.37763(8) 0.21869(6) 0.92016(5) 0.0334(2) Uani 1 1 d . . . . .
Si51 Si 0.31200(15) 0.23174(11) 1.09615(9) 0.0391(4) Uani 1 1 d . . . . .
O51 O 0.7277(4) 0.3508(3) 0.9118(2) 0.0463(10) Uani 1 1 d . . . . .
O52 O 0.0394(4) 0.1554(3) 0.8033(2) 0.0409(9) Uani 1 1 d . . . . .
O53 O 0.3647(4) 0.1732(3) 1.0234(2) 0.0376(9) Uani 1 1 d . . . . .
N51 N 0.5601(4) 0.2544(3) 0.9093(3) 0.0374(11) Uani 1 1 d . . . . .
N52 N 0.3234(4) 0.3430(3) 0.8859(3) 0.0342(10) Uani 1 1 d . . . . .
N53 N 0.2382(4) 0.1608(3) 0.8549(3) 0.0336(10) Uani 1 1 d . . . . .
C51 C 0.6715(5) 0.1960(4) 0.9276(4) 0.0443(15) Uani 1 1 d . . . . .
H51 H 0.672985 0.184520 0.985761 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7820(6) 0.2589(4) 0.9098(4) 0.0490(16) Uani 1 1 d . . . . .
H52A H 0.851109 0.252201 0.950131 0.059 Uiso 1 1 calc R U . . .
H52B H 0.816888 0.245311 0.857209 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5986(5) 0.3392(4) 0.9065(3) 0.0396(13) Uani 1 1 d . . . . .
C54 C 0.5268(6) 0.4210(4) 0.8989(3) 0.0401(13) Uani 1 1 d . . . . .
H54 H 0.570104 0.478290 0.901356 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3973(6) 0.4205(4) 0.8881(3) 0.0370(13) Uani 1 1 d . . . . .
C56 C 0.3142(6) 0.5006(4) 0.8720(3) 0.0391(13) Uani 1 1 d . . . . .
C57 C 0.3375(6) 0.5948(4) 0.8694(3) 0.0448(15) Uani 1 1 d . . . . .
H57 H 0.420311 0.618971 0.879880 0.054 Uiso 1 1 calc R U . . .
C58 C 0.2357(7) 0.6518(4) 0.8510(4) 0.0484(16) Uani 1 1 d . . . . .
H58 H 0.249014 0.716320 0.849287 0.058 Uiso 1 1 calc R U . . .
C59 C 0.1160(7) 0.6175(4) 0.8352(4) 0.0495(16) Uani 1 1 d . . . . .
H59 H 0.048446 0.658811 0.822496 0.059 Uiso 1 1 calc R U . . .
C60 C 0.0913(6) 0.5236(4) 0.8373(3) 0.0446(15) Uani 1 1 d . . . . .
H60 H 0.008244 0.500070 0.826397 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1923(5) 0.4661(4) 0.8558(3) 0.0378(12) Uani 1 1 d . . . . .
C62 C 0.2026(5) 0.3653(4) 0.8621(3) 0.0350(12) Uani 1 1 d . . . . .
C63 C 0.1107(6) 0.3017(4) 0.8413(3) 0.0369(13) Uani 1 1 d . . . . .
H63 H 0.026462 0.322841 0.830099 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1358(5) 0.2057(4) 0.8356(3) 0.0344(12) Uani 1 1 d . . . . .
C65 C 0.0877(6) 0.0625(4) 0.7936(3) 0.0390(13) Uani 1 1 d . . . . .
H65A H 0.096759 0.047534 0.737003 0.047 Uiso 1 1 calc R U . . .
H65B H 0.029582 0.017198 0.817588 0.047 Uiso 1 1 calc R U . . .
C66 C 0.2185(6) 0.0622(4) 0.8364(3) 0.0360(13) Uani 1 1 d . . . . .
H66 H 0.284762 0.042277 0.798364 0.043 Uiso 1 1 calc R U . . .
C67 C 0.6677(6) 0.1040(4) 0.8872(4) 0.0530(17) Uani 1 1 d . . . . .
H67 H 0.590878 0.070443 0.906104 0.064 Uiso 1 1 calc R U . . .
C68 C 0.7846(7) 0.0493(5) 0.9126(5) 0.0609(19) Uani 1 1 d . . . . .
H68A H 0.781847 -0.011345 0.887516 0.091 Uiso 1 1 calc R U . . .
H68B H 0.785826 0.042029 0.970109 0.091 Uiso 1 1 calc R U . . .
H68C H 0.861724 0.081927 0.896584 0.091 Uiso 1 1 calc R U . . .
C69 C 0.6571(10) 0.1103(6) 0.8000(5) 0.091(3) Uani 1 1 d . . . . .
H69A H 0.730203 0.144495 0.779919 0.136 Uiso 1 1 calc R U . . .
H69B H 0.577910 0.142303 0.785048 0.136 Uiso 1 1 calc R U . . .
H69C H 0.656074 0.048351 0.777353 0.136 Uiso 1 1 calc R U . . .
C70 C 0.2286(6) 0.0018(4) 0.9100(3) 0.0368(13) Uani 1 1 d . . . . .
H70 H 0.314214 0.012795 0.935372 0.044 Uiso 1 1 calc R U . . .
C71 C 0.2225(6) -0.0987(4) 0.8849(4) 0.0503(16) Uani 1 1 d . . . . .
H71A H 0.139186 -0.111419 0.859912 0.075 Uiso 1 1 calc R U . . .
H71B H 0.234210 -0.138148 0.931373 0.075 Uiso 1 1 calc R U . . .
H71C H 0.290114 -0.111288 0.847247 0.075 Uiso 1 1 calc R U . . .
C72 C 0.1278(6) 0.0231(4) 0.9706(3) 0.0420(14) Uani 1 1 d . . . . .
H72A H 0.127471 0.089242 0.981538 0.063 Uiso 1 1 calc R U . . .
H72B H 0.147208 -0.010606 1.019456 0.063 Uiso 1 1 calc R U . . .
H72C H 0.043758 0.004430 0.949907 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3090(7) 0.1588(5) 1.1863(4) 0.0605(19) Uani 1 1 d . . . . .
H73A H 0.251924 0.106322 1.177031 0.091 Uiso 1 1 calc R U . . .
H73B H 0.278047 0.195122 1.230686 0.091 Uiso 1 1 calc R U . . .
H73C H 0.395297 0.136427 1.198610 0.091 Uiso 1 1 calc R U . . .
C74 C 0.1472(6) 0.2774(4) 1.0762(4) 0.0471(15) Uani 1 1 d . . . . .
H74A H 0.148795 0.320058 1.031527 0.071 Uiso 1 1 calc R U . . .
H74B H 0.117152 0.309681 1.123106 0.071 Uiso 1 1 calc R U . . .
H74C H 0.089373 0.226249 1.063671 0.071 Uiso 1 1 calc R U . . .
C75 C 0.4188(6) 0.3329(5) 1.1158(4) 0.0538(17) Uani 1 1 d . . . . .
H75A H 0.507979 0.312525 1.117340 0.081 Uiso 1 1 calc R U . . .
H75B H 0.397621 0.360499 1.166645 0.081 Uiso 1 1 calc R U . . .
H75C H 0.406677 0.378429 1.073741 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.867(3) . ?
Co1 N1 1.996(4) . ?
Co1 N2 1.986(4) . ?
Co1 N3 2.001(4) . ?
Si1 O3 1.606(4) . ?
Si1 C22 1.865(7) . ?
Si1 C23 1.875(6) . ?
Si1 C24 1.870(6) . ?
O1 C2 1.451(7) . ?
O1 C3 1.354(7) . ?
O2 C14 1.359(6) . ?
O2 C15 1.450(7) . ?
N1 C1 1.473(7) . ?
N1 C3 1.298(7) . ?
N2 C5 1.375(7) . ?
N2 C12 1.357(7) . ?
N3 C14 1.292(7) . ?
N3 C16 1.480(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.512(8) . ?
C1 C17 1.504(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.431(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(8) . ?
C5 C6 1.471(8) . ?
C6 C7 1.384(8) . ?
C6 C11 1.401(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 C12 1.491(8) . ?
C12 C13 1.364(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(8) . ?
C16 H16 1.0000 . ?
C16 C20 1.536(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.528(8) . ?
C17 C19 1.510(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.523(8) . ?
C20 C50 1.527(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Co51 O53 1.878(4) . ?
Co51 N51 1.993(5) . ?
Co51 N52 1.980(5) . ?
Co51 N53 2.000(5) . ?
Si51 O53 1.605(4) . ?
Si51 C73 1.861(7) . ?
Si51 C74 1.875(6) . ?
Si51 C75 1.875(7) . ?
O51 C52 1.454(7) . ?
O51 C53 1.364(7) . ?
O52 C64 1.354(6) . ?
O52 C65 1.453(7) . ?
N51 C51 1.471(7) . ?
N51 C53 1.300(7) . ?
N52 C55 1.368(7) . ?
N52 C62 1.360(7) . ?
N53 C64 1.293(7) . ?
N53 C66 1.482(7) . ?
C51 H51 1.0000 . ?
C51 C52 1.511(8) . ?
C51 C67 1.502(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.412(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.366(8) . ?
C55 C56 1.478(8) . ?
C56 C57 1.393(8) . ?
C56 C61 1.395(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(8) . ?
C61 C62 1.474(8) . ?
C62 C63 1.377(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.425(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.538(8) . ?
C66 H66 1.0000 . ?
C66 C70 1.528(8) . ?
C67 H67 1.0000 . ?
C67 C68 1.516(9) . ?
C67 C69 1.483(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.524(8) . ?
C70 C72 1.520(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N1 107.74(17) . . ?
O3 Co1 N2 128.71(17) . . ?
O3 Co1 N3 108.40(17) . . ?
N1 Co1 N3 132.88(18) . . ?
N2 Co1 N1 89.78(19) . . ?
N2 Co1 N3 90.52(18) . . ?
O3 Si1 C22 110.0(3) . . ?
O3 Si1 C23 111.8(2) . . ?
O3 Si1 C24 109.5(2) . . ?
C22 Si1 C23 108.5(3) . . ?
C22 Si1 C24 109.1(3) . . ?
C24 Si1 C23 107.8(3) . . ?
C3 O1 C2 106.1(4) . . ?
C14 O2 C15 107.1(4) . . ?
Si1 O3 Co1 125.5(2) . . ?
C1 N1 Co1 126.2(4) . . ?
C3 N1 Co1 124.6(4) . . ?
C3 N1 C1 108.2(5) . . ?
C5 N2 Co1 126.4(4) . . ?
C12 N2 Co1 124.4(4) . . ?
C12 N2 C5 109.2(5) . . ?
C14 N3 Co1 121.6(4) . . ?
C14 N3 C16 108.4(4) . . ?
C16 N3 Co1 128.8(3) . . ?
N1 C1 H1 107.6 . . ?
N1 C1 C2 102.5(5) . . ?
N1 C1 C17 113.3(5) . . ?
C2 C1 H1 107.6 . . ?
C17 C1 H1 107.6 . . ?
C17 C1 C2 117.7(5) . . ?
O1 C2 C1 104.9(5) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 C4 115.5(5) . . ?
N1 C3 O1 115.4(5) . . ?
N1 C3 C4 129.0(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
N2 C5 C6 109.0(5) . . ?
C4 C5 N2 124.3(5) . . ?
C4 C5 C6 126.1(5) . . ?
C7 C6 C5 132.8(6) . . ?
C7 C6 C11 120.6(5) . . ?
C11 C6 C5 106.5(5) . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.6(6) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(6) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(6) . . ?
C11 C10 H10 121.1 . . ?
C6 C11 C12 105.9(5) . . ?
C10 C11 C6 121.2(5) . . ?
C10 C11 C12 132.8(5) . . ?
N2 C12 C11 108.9(5) . . ?
N2 C12 C13 124.4(5) . . ?
C13 C12 C11 126.3(5) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(5) . . ?
C14 C13 H13 118.5 . . ?
O2 C14 C13 115.3(5) . . ?
N3 C14 O2 116.2(5) . . ?
N3 C14 C13 128.3(5) . . ?
O2 C15 H15A 110.8 . . ?
O2 C15 H15B 110.8 . . ?
O2 C15 C16 104.6(4) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
N3 C16 C15 103.3(4) . . ?
N3 C16 H16 108.5 . . ?
N3 C16 C20 113.1(4) . . ?
C15 C16 H16 108.5 . . ?
C20 C16 C15 114.7(5) . . ?
C20 C16 H16 108.5 . . ?
C1 C17 H17 107.1 . . ?
C1 C17 C18 109.4(5) . . ?
C1 C17 C19 113.8(5) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
C19 C17 C18 111.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.6 . . ?
C21 C20 C16 112.9(5) . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C50 111.9(5) . . ?
C50 C20 C16 109.1(5) . . ?
C50 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C50 H50A 109.5 . . ?
C20 C50 H50B 109.5 . . ?
C20 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O53 Co51 N51 105.33(18) . . ?
O53 Co51 N52 124.71(18) . . ?
O53 Co51 N53 107.54(17) . . ?
N51 Co51 N53 138.60(18) . . ?
N52 Co51 N51 90.32(19) . . ?
N52 Co51 N53 91.17(19) . . ?
O53 Si51 C73 109.8(3) . . ?
O53 Si51 C74 112.3(2) . . ?
O53 Si51 C75 109.8(3) . . ?
C73 Si51 C74 108.6(3) . . ?
C73 Si51 C75 108.8(3) . . ?
C75 Si51 C74 107.4(3) . . ?
C53 O51 C52 105.9(5) . . ?
C64 O52 C65 106.9(4) . . ?
Si51 O53 Co51 124.1(2) . . ?
C51 N51 Co51 126.1(4) . . ?
C53 N51 Co51 123.3(4) . . ?
C53 N51 C51 108.1(5) . . ?
C55 N52 Co51 125.9(4) . . ?
C62 N52 Co51 124.4(4) . . ?
C62 N52 C55 109.6(5) . . ?
C64 N53 Co51 121.4(4) . . ?
C64 N53 C66 108.8(5) . . ?
C66 N53 Co51 128.5(4) . . ?
N51 C51 H51 107.5 . . ?
N51 C51 C52 102.5(5) . . ?
N51 C51 C67 113.9(5) . . ?
C52 C51 H51 107.5 . . ?
C67 C51 H51 107.5 . . ?
C67 C51 C52 117.5(5) . . ?
O51 C52 C51 104.5(5) . . ?
O51 C52 H52A 110.9 . . ?
O51 C52 H52B 110.9 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
O51 C53 C54 115.3(5) . . ?
N51 C53 O51 115.0(5) . . ?
N51 C53 C54 129.7(5) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.3(5) . . ?
C55 C54 H54 118.9 . . ?
N52 C55 C56 108.3(5) . . ?
C54 C55 N52 124.7(5) . . ?
C54 C55 C56 126.9(5) . . ?
C57 C56 C55 132.8(6) . . ?
C57 C56 C61 120.6(6) . . ?
C61 C56 C55 106.6(5) . . ?
C56 C57 H57 121.2 . . ?
C58 C57 C56 117.6(6) . . ?
C58 C57 H57 121.2 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.7(6) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.5(6) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 121.3 . . ?
C61 C60 C59 117.3(6) . . ?
C61 C60 H60 121.3 . . ?
C56 C61 C62 106.2(5) . . ?
C60 C61 C56 121.4(6) . . ?
C60 C61 C62 132.4(5) . . ?
N52 C62 C61 108.9(5) . . ?
N52 C62 C63 124.0(5) . . ?
C63 C62 C61 126.9(5) . . ?
C62 C63 H63 118.4 . . ?
C62 C63 C64 123.1(5) . . ?
C64 C63 H63 118.4 . . ?
O52 C64 C63 114.8(5) . . ?
N53 C64 O52 116.0(5) . . ?
N53 C64 C63 129.1(5) . . ?
O52 C65 H65A 110.8 . . ?
O52 C65 H65B 110.8 . . ?
O52 C65 C66 105.0(4) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
N53 C66 C65 102.5(4) . . ?
N53 C66 H66 108.7 . . ?
N53 C66 C70 112.2(4) . . ?
C65 C66 H66 108.7 . . ?
C70 C66 C65 115.7(5) . . ?
C70 C66 H66 108.7 . . ?
C51 C67 H67 107.7 . . ?
C51 C67 C68 109.0(6) . . ?
C68 C67 H67 107.7 . . ?
C69 C67 C51 113.5(6) . . ?
C69 C67 H67 107.7 . . ?
C69 C67 C68 111.1(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.8 . . ?
C71 C70 C66 108.8(5) . . ?
C71 C70 H70 107.8 . . ?
C72 C70 C66 113.3(5) . . ?
C72 C70 H70 107.8 . . ?
C72 C70 C71 111.0(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si51 C73 H73A 109.5 . . ?
Si51 C73 H73B 109.5 . . ?
Si51 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si51 C74 H74A 109.5 . . ?
Si51 C74 H74B 109.5 . . ?
Si51 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si51 C75 H75A 109.5 . . ?
Si51 C75 H75B 109.5 . . ?
Si51 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

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 N1 C1 C2 177.1(4) . . . . ?
Co1 N1 C1 C17 49.2(6) . . . . ?
Co1 N1 C3 O1 174.9(3) . . . . ?
Co1 N1 C3 C4 -6.3(8) . . . . ?
Co1 N2 C5 C4 15.0(8) . . . . ?
Co1 N2 C5 C6 -173.3(3) . . . . ?
Co1 N2 C12 C11 173.0(3) . . . . ?
Co1 N2 C12 C13 -13.1(7) . . . . ?
Co1 N3 C14 O2 -169.3(3) . . . . ?
Co1 N3 C14 C13 15.8(7) . . . . ?
Co1 N3 C16 C15 171.9(3) . . . . ?
Co1 N3 C16 C20 47.3(6) . . . . ?
O1 C3 C4 C5 171.4(5) . . . . ?
O2 C15 C16 N3 -6.4(6) . . . . ?
O2 C15 C16 C20 117.1(5) . . . . ?
N1 Co1 O3 Si1 102.8(3) . . . . ?
N1 C1 C2 O1 16.7(6) . . . . ?
N1 C1 C17 C18 179.9(5) . . . . ?
N1 C1 C17 C19 54.0(7) . . . . ?
N1 C3 C4 C5 -7.4(9) . . . . ?
N2 Co1 O3 Si1 -1.8(4) . . . . ?
N2 C5 C6 C7 179.5(6) . . . . ?
N2 C5 C6 C11 -3.7(6) . . . . ?
N2 C12 C13 C14 -9.3(8) . . . . ?
N3 Co1 O3 Si1 -108.0(3) . . . . ?
N3 C16 C20 C21 62.1(6) . . . . ?
N3 C16 C20 C50 -172.8(5) . . . . ?
C1 N1 C3 O1 5.6(6) . . . . ?
C1 N1 C3 C4 -175.6(5) . . . . ?
C2 O1 C3 N1 5.8(6) . . . . ?
C2 O1 C3 C4 -173.2(5) . . . . ?
C2 C1 C17 C18 60.5(7) . . . . ?
C2 C1 C17 C19 -65.5(8) . . . . ?
C3 O1 C2 C1 -14.1(6) . . . . ?
C3 N1 C1 C2 -13.8(6) . . . . ?
C3 N1 C1 C17 -141.7(5) . . . . ?
C3 C4 C5 N2 2.7(9) . . . . ?
C3 C4 C5 C6 -167.5(5) . . . . ?
C4 C5 C6 C7 -9.0(10) . . . . ?
C4 C5 C6 C11 167.8(5) . . . . ?
C5 N2 C12 C11 -7.1(6) . . . . ?
C5 N2 C12 C13 166.9(5) . . . . ?
C5 C6 C7 C8 176.4(6) . . . . ?
C5 C6 C11 C10 -176.7(5) . . . . ?
C5 C6 C11 C12 -0.5(5) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 C11 C12 N2 4.7(5) . . . . ?
C6 C11 C12 C13 -169.2(5) . . . . ?
C7 C6 C11 C10 0.6(8) . . . . ?
C7 C6 C11 C12 176.7(5) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 C6 -0.7(8) . . . . ?
C9 C10 C11 C12 -175.7(5) . . . . ?
C10 C11 C12 N2 -179.8(5) . . . . ?
C10 C11 C12 C13 6.4(9) . . . . ?
C11 C6 C7 C8 0.0(8) . . . . ?
C11 C12 C13 C14 163.6(5) . . . . ?
C12 N2 C5 C4 -164.9(5) . . . . ?
C12 N2 C5 C6 6.8(6) . . . . ?
C12 C13 C14 O2 -167.3(5) . . . . ?
C12 C13 C14 N3 7.7(9) . . . . ?
C14 O2 C15 C16 6.1(6) . . . . ?
C14 N3 C16 C15 4.6(6) . . . . ?
C14 N3 C16 C20 -120.0(5) . . . . ?
C15 O2 C14 N3 -3.5(6) . . . . ?
C15 O2 C14 C13 172.1(5) . . . . ?
C15 C16 C20 C21 -56.0(6) . . . . ?
C15 C16 C20 C50 69.1(6) . . . . ?
C16 N3 C14 O2 -1.0(6) . . . . ?
C16 N3 C14 C13 -175.9(5) . . . . ?
C17 C1 C2 O1 141.7(5) . . . . ?
C22 Si1 O3 Co1 170.9(3) . . . . ?
C23 Si1 O3 Co1 50.3(4) . . . . ?
C24 Si1 O3 Co1 -69.1(3) . . . . ?
Co51 N51 C51 C52 -179.0(4) . . . . ?
Co51 N51 C51 C67 53.0(7) . . . . ?
Co51 N51 C53 O51 169.9(3) . . . . ?
Co51 N51 C53 C54 -10.0(9) . . . . ?
Co51 N52 C55 C54 14.2(8) . . . . ?
Co51 N52 C55 C56 -169.3(3) . . . . ?
Co51 N52 C62 C61 169.3(3) . . . . ?
Co51 N52 C62 C63 -15.8(8) . . . . ?
Co51 N53 C64 O52 -169.0(3) . . . . ?
Co51 N53 C64 C63 13.0(8) . . . . ?
Co51 N53 C66 C65 173.1(3) . . . . ?
Co51 N53 C66 C70 48.4(6) . . . . ?
O51 C53 C54 C55 175.9(5) . . . . ?
O52 C65 C66 N53 -8.7(5) . . . . ?
O52 C65 C66 C70 113.7(5) . . . . ?
N51 Co51 O53 Si51 99.4(3) . . . . ?
N51 C51 C52 O51 19.7(6) . . . . ?
N51 C51 C67 C68 -178.1(5) . . . . ?
N51 C51 C67 C69 57.5(8) . . . . ?
N51 C53 C54 C55 -4.2(10) . . . . ?
N52 Co51 O53 Si51 -2.0(4) . . . . ?
N52 C55 C56 C57 177.8(6) . . . . ?
N52 C55 C56 C61 -3.5(6) . . . . ?
N52 C62 C63 C64 -5.8(9) . . . . ?
N53 Co51 O53 Si51 -106.2(3) . . . . ?
N53 C66 C70 C71 -173.6(5) . . . . ?
N53 C66 C70 C72 62.4(6) . . . . ?
C51 N51 C53 O51 6.9(7) . . . . ?
C51 N51 C53 C54 -173.0(6) . . . . ?
C52 O51 C53 N51 6.5(6) . . . . ?
C52 O51 C53 C54 -173.5(5) . . . . ?
C52 C51 C67 C68 62.0(8) . . . . ?
C52 C51 C67 C69 -62.4(8) . . . . ?
C53 O51 C52 C51 -16.5(6) . . . . ?
C53 N51 C51 C52 -16.6(6) . . . . ?
C53 N51 C51 C67 -144.6(6) . . . . ?
C53 C54 C55 N52 2.0(9) . . . . ?
C53 C54 C55 C56 -173.8(5) . . . . ?
C54 C55 C56 C57 -5.8(10) . . . . ?
C54 C55 C56 C61 172.8(5) . . . . ?
C55 N52 C62 C61 -6.1(6) . . . . ?
C55 N52 C62 C63 168.8(5) . . . . ?
C55 C56 C57 C58 179.1(6) . . . . ?
C55 C56 C61 C60 -179.3(5) . . . . ?
C55 C56 C61 C62 -0.1(6) . . . . ?
C56 C57 C58 C59 -0.5(9) . . . . ?
C56 C61 C62 N52 3.7(6) . . . . ?
C56 C61 C62 C63 -171.0(5) . . . . ?
C57 C56 C61 C60 -0.4(8) . . . . ?
C57 C56 C61 C62 178.8(5) . . . . ?
C57 C58 C59 C60 0.3(10) . . . . ?
C58 C59 C60 C61 -0.1(9) . . . . ?
C59 C60 C61 C56 0.2(8) . . . . ?
C59 C60 C61 C62 -178.8(6) . . . . ?
C60 C61 C62 N52 -177.2(5) . . . . ?
C60 C61 C62 C63 8.1(10) . . . . ?
C61 C56 C57 C58 0.6(8) . . . . ?
C61 C62 C63 C64 168.1(5) . . . . ?
C62 N52 C55 C54 -170.5(5) . . . . ?
C62 N52 C55 C56 6.0(6) . . . . ?
C62 C63 C64 O52 -170.8(5) . . . . ?
C62 C63 C64 N53 7.2(9) . . . . ?
C64 O52 C65 C66 8.5(5) . . . . ?
C64 N53 C66 C65 6.1(5) . . . . ?
C64 N53 C66 C70 -118.6(5) . . . . ?
C65 O52 C64 N53 -5.1(6) . . . . ?
C65 O52 C64 C63 173.2(4) . . . . ?
C65 C66 C70 C71 69.3(6) . . . . ?
C65 C66 C70 C72 -54.7(7) . . . . ?
C66 N53 C64 O52 -1.0(6) . . . . ?
C66 N53 C64 C63 -179.0(5) . . . . ?
C67 C51 C52 O51 145.4(5) . . . . ?
C73 Si51 O53 Co51 177.5(3) . . . . ?
C74 Si51 O53 Co51 56.6(4) . . . . ?
C75 Si51 O53 Co51 -62.9(4) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ga_rem3
_database_code_depnum_ccdc_archive 'CCDC 2056219'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27

_audit_block_code                ga_rem3
_audit_block_refno               3535
_audit_block_usercomment         'rm25, irregular, black'

_audit_creation_method           
;
encif (version 1.124)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H35 Co N3 O2 P'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         499.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.30263(12)
_cell_length_b                   8.28334(8)
_cell_length_c                   16.9709(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.2244(13)
_cell_angle_gamma                90
_cell_volume                     1273.05(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38433
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.5230
_cell_measurement_theta_min      2.4560
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -12 -1 0.0573
8 8 6 0.0770
-13 -2 9 0.1045
-1 12 1 0.0573
0 3 -23 0.0852
6 8 -16 0.1105
10 8 -5 0.1032
0 9 15 0.0462
-9 7 -2 0.0633
-7 2 22 0.0491
-2 -10 13 0.0539
11 5 2 0.0778
9 -4 13 0.0769
1 -11 7 0.0463
10 -7 -8 0.0765
-5 -1 -20 0.1051
-9 8 9 0.0533
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.222
_diffrn_reflns_theta_min         2.249
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -4.00   0.50   15.00    --  -25.00 -57.00 120.00  180
  2  ω      6.00 104.00   0.50   15.00    --   31.15  38.00 -60.00  196
  3  ω     11.00 100.00   0.50   15.00    --   31.15  57.00   0.00  178
  4  ω      1.00 101.00   0.50   15.00    --   31.15  77.00  30.00  200
  5  ω      0.00  87.00   0.50   15.00    --   31.15-123.00 141.00  174
  6  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00-120.00  182
  7  ω      1.00 101.00   0.50   15.00    --   31.15  77.00 -60.00  200
  8  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00  30.00  182
  9  ω     11.00 100.00   0.50   15.00    --   31.15  57.00 120.00  178
 10  ω      1.00 101.00   0.50   15.00    --   31.15  77.00-150.00  200
 11  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00-150.00  186
 12  ω      1.00 101.00   0.50   15.00    --   31.15  77.00 120.00  200
 13  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00  90.00  182
 14  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00   0.00  186
 15  ω      6.00 104.00   0.50   15.00    --   31.15  38.00 150.00  196
 16  ω     11.00 100.00   0.50   15.00    --   31.15  57.00  90.00  178
 17  ω      1.00 101.00   0.50   15.00    --   31.15  77.00-180.00  200
 18  ω    -41.00  57.00   0.50   15.00    --   31.15 -38.00 150.00  196
 19  φ      0.00 120.00   0.50   15.00  32.07  31.15 -40.00    --   240
 20  φ      0.00 120.00   0.50   15.00  30.22  31.15  40.00    --   240
 21  φ      0.00 120.00   0.50   15.00  79.37  31.15  40.00    --   240
 22  φ      0.00 120.00   0.50   15.00 -14.95  31.15 -60.00    --   240
 23  φ      0.00 120.00   0.50   15.00  30.45  31.15 -60.00    --   240
 24  φ      0.00  25.00   0.50   15.00  31.85  31.15  60.00    --    50
 25  φ      0.00 120.00   0.50   15.00 -17.08  31.15 -40.00    --   240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205040000
_diffrn_orient_matrix_UB_12      -0.0084420000
_diffrn_orient_matrix_UB_13      -0.0427101000
_diffrn_orient_matrix_UB_21      -0.0595496000
_diffrn_orient_matrix_UB_22      0.0543206000
_diffrn_orient_matrix_UB_23      -0.0015072000
_diffrn_orient_matrix_UB_31      0.0465772000
_diffrn_orient_matrix_UB_32      0.0656392000
_diffrn_orient_matrix_UB_33      -0.0041725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                9672
_reflns_number_total             10215
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 4178 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Co Co 0.18859(2) 0.23760(2) 0.24208(2) 0.01573(5) Uani 1 1 d . . . . .
P P 0.10109(5) 0.49303(5) 0.26486(3) 0.02043(8) Uani 1 1 d . . . . .
O1 O -0.04338(15) 0.15114(16) 0.00765(8) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.38872(16) 0.08412(18) 0.47198(8) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.11436(15) 0.21812(17) 0.12628(8) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.02533(15) 0.10554(16) 0.26470(8) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.32022(16) 0.18588(16) 0.34438(8) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.19549(18) 0.2529(2) 0.06272(9) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.232994 0.366355 0.068961 0.025 Uiso 1 1 calc R U . . .
C2 C 0.07471(19) 0.2393(3) -0.01521(9) 0.0254(3) Uani 1 1 d . . . . .
H2A H 0.040700 0.347702 -0.036109 0.030 Uiso 1 1 calc R U . . .
H2B H 0.111448 0.180406 -0.057416 0.030 Uiso 1 1 calc R U . . .
C3 C -0.01518(19) 0.1557(2) 0.09069(10) 0.0200(3) Uani 1 1 d . . . . .
C4 C -0.12313(19) 0.0904(2) 0.12684(11) 0.0217(3) Uani 1 1 d . . . . .
H4 H -0.216302 0.063256 0.093113 0.026 Uiso 1 1 calc R U . . .
C5 C -0.10101(18) 0.06336(19) 0.20936(11) 0.0199(3) Uani 1 1 d . . . . .
C6 C -0.19749(18) -0.0241(2) 0.25137(11) 0.0229(3) Uani 1 1 d . . . . .
C7 C -0.3365(2) -0.0936(2) 0.22455(15) 0.0299(4) Uani 1 1 d . . . . .
H7 H -0.388022 -0.085519 0.169480 0.036 Uiso 1 1 calc R U . . .
C8 C -0.3975(2) -0.1748(3) 0.28029(17) 0.0383(5) Uani 1 1 d . . . . .
H8 H -0.492815 -0.221687 0.263260 0.046 Uiso 1 1 calc R U . . .
C9 C -0.3216(3) -0.1892(2) 0.36124(17) 0.0380(5) Uani 1 1 d . . . . .
H9 H -0.365628 -0.246519 0.398132 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1828(2) -0.1210(2) 0.38847(14) 0.0302(4) Uani 1 1 d . . . . .
H10 H -0.130886 -0.131374 0.443367 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1215(2) -0.0365(2) 0.33270(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.02023(19) 0.04463(19) 0.33909(10) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.1372(2) 0.0525(2) 0.40628(11) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.121078 0.016491 0.456719 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2778(2) 0.1104(2) 0.40415(10) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.5151(2) 0.1733(3) 0.45978(11) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.607056 0.110378 0.478664 0.034 Uiso 1 1 calc R U . . .
H15B H 0.524700 0.277419 0.489138 0.034 Uiso 1 1 calc R U . . .
C16 C 0.48387(18) 0.20060(19) 0.36835(10) 0.0204(3) Uani 1 1 d . . . . .
H16 H 0.528370 0.109692 0.343278 0.024 Uiso 1 1 calc R U . . .
C17 C 0.32619(19) 0.1369(2) 0.06805(11) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.389641 0.146253 0.124016 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4201(3) 0.1888(3) 0.00951(15) 0.0367(5) Uani 1 1 d . . . . .
H18A H 0.364311 0.171972 -0.046282 0.055 Uiso 1 1 calc R U . . .
H18B H 0.510812 0.124367 0.019428 0.055 Uiso 1 1 calc R U . . .
H18C H 0.445403 0.303336 0.017820 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2786(2) -0.0393(2) 0.05563(12) 0.0250(3) Uani 1 1 d . . . . .
H19A H 0.217696 -0.067896 0.093616 0.037 Uiso 1 1 calc R U . . .
H19B H 0.366326 -0.108594 0.065271 0.037 Uiso 1 1 calc R U . . .
H19C H 0.221382 -0.054610 0.000023 0.037 Uiso 1 1 calc R U . . .
C20 C 0.54488(19) 0.3587(2) 0.34444(10) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.497254 0.450045 0.367406 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5149(2) 0.3785(2) 0.25263(11) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.559917 0.288667 0.229403 0.037 Uiso 1 1 calc R U . . .
H21B H 0.557386 0.480633 0.239633 0.037 Uiso 1 1 calc R U . . .
H21C H 0.408067 0.378977 0.229943 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7116(2) 0.3642(2) 0.38013(12) 0.0284(4) Uani 1 1 d . . . . .
H22A H 0.731067 0.348734 0.438869 0.043 Uiso 1 1 calc R U . . .
H22B H 0.750498 0.469115 0.368283 0.043 Uiso 1 1 calc R U . . .
H22C H 0.759923 0.278153 0.356068 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0951(2) 0.5073(3) 0.21751(12) 0.0286(4) Uani 1 1 d . . . . .
H23A H -0.132659 0.612486 0.230014 0.043 Uiso 1 1 calc R U . . .
H23B H -0.148491 0.421219 0.238301 0.043 Uiso 1 1 calc R U . . .
H23C H -0.109537 0.495902 0.158738 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1714(3) 0.6804(3) 0.2318(2) 0.0552(8) Uani 1 1 d . . . . .
H24A H 0.181762 0.668454 0.175894 0.083 Uiso 1 1 calc R U . . .
H24B H 0.267968 0.705163 0.267048 0.083 Uiso 1 1 calc R U . . .
H24C H 0.102453 0.768494 0.234629 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1031(3) 0.5323(4) 0.37108(14) 0.0457(6) Uani 1 1 d . . . . .
H25A H 0.044407 0.628971 0.375062 0.069 Uiso 1 1 calc R U . . .
H25B H 0.205044 0.549443 0.401359 0.069 Uiso 1 1 calc R U . . .
H25C H 0.060961 0.439665 0.393774 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co P 2.3309(5) . ?
Co N1 1.9349(13) . ?
Co N2 1.9793(14) . ?
Co N3 1.9299(14) . ?
P C23 1.8216(19) . ?
P C24 1.823(2) . ?
P C25 1.828(2) . ?
O1 C2 1.444(2) . ?
O1 C3 1.374(2) . ?
O2 C14 1.376(2) . ?
O2 C15 1.443(3) . ?
N1 C1 1.479(2) . ?
N1 C3 1.323(2) . ?
N2 C5 1.371(2) . ?
N2 C12 1.370(2) . ?
N3 C14 1.326(2) . ?
N3 C16 1.488(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.531(2) . ?
C1 C17 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 C6 1.460(2) . ?
C6 C7 1.394(3) . ?
C6 C11 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(3) . ?
C11 C12 1.461(2) . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(3) . ?
C16 H16 1.0000 . ?
C16 C20 1.519(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(3) . ?
C17 C19 1.526(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.528(2) . ?
C20 C22 1.531(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?

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 Co P 100.79(4) . . ?
N1 Co N2 92.26(6) . . ?
N2 Co P 99.03(4) . . ?
N3 Co P 103.07(4) . . ?
N3 Co N1 154.25(6) . . ?
N3 Co N2 93.43(6) . . ?
C23 P Co 109.78(7) . . ?
C23 P C24 101.71(12) . . ?
C23 P C25 101.94(10) . . ?
C24 P Co 123.95(9) . . ?
C24 P C25 103.22(15) . . ?
C25 P Co 113.58(9) . . ?
C3 O1 C2 106.45(13) . . ?
C14 O2 C15 106.18(14) . . ?
C1 N1 Co 126.96(10) . . ?
C3 N1 Co 124.91(12) . . ?
C3 N1 C1 107.84(13) . . ?
C5 N2 Co 125.69(11) . . ?
C12 N2 Co 124.89(12) . . ?
C12 N2 C5 109.41(14) . . ?
C14 N3 Co 123.67(12) . . ?
C14 N3 C16 107.10(13) . . ?
C16 N3 Co 128.80(11) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C2 102.69(13) . . ?
N1 C1 C17 111.38(13) . . ?
C2 C1 H1 109.2 . . ?
C2 C1 C17 114.82(15) . . ?
C17 C1 H1 109.2 . . ?
O1 C2 C1 104.94(12) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 C4 116.82(15) . . ?
N1 C3 O1 114.78(15) . . ?
N1 C3 C4 128.36(16) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.34(15) . . ?
C5 C4 H4 118.3 . . ?
N2 C5 C4 123.83(15) . . ?
N2 C5 C6 108.55(15) . . ?
C4 C5 C6 127.43(15) . . ?
C7 C6 C5 132.36(18) . . ?
C7 C6 C11 120.81(17) . . ?
C11 C6 C5 106.79(15) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.25(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.97(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(2) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 C12 106.41(14) . . ?
C10 C11 C6 120.69(17) . . ?
C10 C11 C12 132.85(18) . . ?
N2 C12 C11 108.76(15) . . ?
N2 C12 C13 123.69(16) . . ?
C13 C12 C11 127.42(16) . . ?
C12 C13 H13 118.1 . . ?
C12 C13 C14 123.81(16) . . ?
C14 C13 H13 118.1 . . ?
O2 C14 C13 116.73(15) . . ?
N3 C14 O2 114.67(15) . . ?
N3 C14 C13 128.59(16) . . ?
O2 C15 H15A 110.9 . . ?
O2 C15 H15B 110.9 . . ?
O2 C15 C16 104.44(14) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
N3 C16 C15 102.15(14) . . ?
N3 C16 H16 108.6 . . ?
N3 C16 C20 114.78(13) . . ?
C15 C16 H16 108.6 . . ?
C20 C16 C15 113.76(14) . . ?
C20 C16 H16 108.6 . . ?
C1 C17 H17 107.1 . . ?
C18 C17 C1 110.40(16) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 C1 112.93(14) . . ?
C19 C17 H17 107.1 . . ?
C19 C17 C18 111.73(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.8 . . ?
C16 C20 C21 111.90(14) . . ?
C16 C20 C22 109.06(15) . . ?
C21 C20 H20 108.8 . . ?
C21 C20 C22 109.42(15) . . ?
C22 C20 H20 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P C23 H23A 109.5 . . ?
P C23 H23B 109.5 . . ?
P C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P C24 H24A 109.5 . . ?
P C24 H24B 109.5 . . ?
P C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P C25 H25A 109.5 . . ?
P C25 H25B 109.5 . . ?
P C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Co N1 C1 C2 -172.14(13) . . . . ?
Co N1 C1 C17 64.48(18) . . . . ?
Co N1 C3 O1 -178.68(11) . . . . ?
Co N1 C3 C4 -0.8(2) . . . . ?
Co N2 C5 C4 8.8(2) . . . . ?
Co N2 C5 C6 -175.96(11) . . . . ?
Co N2 C12 C11 176.16(11) . . . . ?
Co N2 C12 C13 -7.7(2) . . . . ?
Co N3 C14 O2 179.69(11) . . . . ?
Co N3 C14 C13 0.9(3) . . . . ?
Co N3 C16 C15 169.16(12) . . . . ?
Co N3 C16 C20 45.57(19) . . . . ?
O1 C3 C4 C5 169.57(15) . . . . ?
O2 C15 C16 N3 23.00(17) . . . . ?
O2 C15 C16 C20 147.28(15) . . . . ?
N1 C1 C2 O1 -17.86(19) . . . . ?
N1 C1 C17 C18 -172.47(15) . . . . ?
N1 C1 C17 C19 61.64(19) . . . . ?
N1 C3 C4 C5 -8.3(3) . . . . ?
N2 C5 C6 C7 -179.67(18) . . . . ?
N2 C5 C6 C11 -1.93(18) . . . . ?
N2 C12 C13 C14 -5.9(3) . . . . ?
N3 C16 C20 C21 -64.47(19) . . . . ?
N3 C16 C20 C22 174.33(14) . . . . ?
C1 N1 C3 O1 -4.48(19) . . . . ?
C1 N1 C3 C4 173.39(17) . . . . ?
C2 O1 C3 N1 -7.7(2) . . . . ?
C2 O1 C3 C4 174.16(15) . . . . ?
C2 C1 C17 C18 71.4(2) . . . . ?
C2 C1 C17 C19 -54.5(2) . . . . ?
C3 O1 C2 C1 15.87(19) . . . . ?
C3 N1 C1 C2 13.81(18) . . . . ?
C3 N1 C1 C17 -109.57(15) . . . . ?
C3 C4 C5 N2 3.7(3) . . . . ?
C3 C4 C5 C6 -170.65(16) . . . . ?
C4 C5 C6 C7 -4.6(3) . . . . ?
C4 C5 C6 C11 173.14(16) . . . . ?
C5 N2 C12 C11 -2.66(18) . . . . ?
C5 N2 C12 C13 173.47(16) . . . . ?
C5 C6 C7 C8 177.63(18) . . . . ?
C5 C6 C11 C10 -177.16(16) . . . . ?
C5 C6 C11 C12 0.31(18) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C11 C12 N2 1.40(18) . . . . ?
C6 C11 C12 C13 -174.54(17) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
C7 C6 C11 C12 178.38(16) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 -177.86(18) . . . . ?
C10 C11 C12 N2 178.44(18) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C11 C6 C7 C8 0.1(3) . . . . ?
C11 C12 C13 C14 169.46(17) . . . . ?
C12 N2 C5 C4 -172.42(15) . . . . ?
C12 N2 C5 C6 2.85(18) . . . . ?
C12 C13 C14 O2 -168.77(17) . . . . ?
C12 C13 C14 N3 10.0(3) . . . . ?
C14 O2 C15 C16 -19.96(19) . . . . ?
C14 N3 C16 C15 -18.25(17) . . . . ?
C14 N3 C16 C20 -141.84(15) . . . . ?
C15 O2 C14 N3 9.0(2) . . . . ?
C15 O2 C14 C13 -172.07(16) . . . . ?
C15 C16 C20 C21 178.37(15) . . . . ?
C15 C16 C20 C22 57.18(19) . . . . ?
C16 N3 C14 O2 6.64(19) . . . . ?
C16 N3 C14 C13 -172.14(17) . . . . ?
C17 C1 C2 O1 103.19(16) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.881

_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_computing_publication_material  
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ga_cbl26
_database_code_depnum_ccdc_archive 'CCDC 2056224'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-10-01

_audit_block_code                ga_cbl26
_audit_block_refno               3427
_audit_block_usercomment         'CB551, plate, black'

_audit_creation_method           
;
encif (version 1.124)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H30 Co F N3 O2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         542.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_diffrn_ambient_temperature      120(1)
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'
F F 0.0171 0.0103 '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.
;

_cell_length_a                   12.2841(2)
_cell_length_b                   6.01267(11)
_cell_length_c                   17.8300(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.4658(19)
_cell_angle_gamma                90
_cell_volume                     1295.02(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13342
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.7090
_cell_measurement_theta_min      3.0990
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             566
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 8 -4 0.1109
-16 2 8 0.0575
-11 -6 -2 0.0686
5 0 -25 0.0426
15 0 10 0.0279
-15 0 -9 0.0066
-11 0 22 0.0427
2 -8 2 0.1160
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.162
_diffrn_reflns_theta_min         2.214
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  21.00   0.50   15.00    --  -25.00  77.00  90.00  152
  2  ω     -5.00  21.00   0.50   15.00    --   28.00  82.00  88.84   52
  3  ω     -5.00  21.00   0.50   15.00    --   28.00  82.00-169.61   52
  4  ω     -5.00  21.00   0.50   15.00    --   28.00  82.00 -12.98   52
  5  ω      4.00  93.00   0.50   15.00    --   31.15  72.00 -47.61  178
  6  ω     11.00  52.00   0.50   15.00    --   31.15  57.00 -90.00   82
  7  ω    -38.00  28.00   0.50   15.00    --   31.15 -57.00 120.00  132
  8  ω    -14.00  54.00   0.50   15.00    --   31.15 -99.00-150.00  136
  9  ω    -15.00  65.00   0.50   15.00    --   31.15 -99.00   0.00  160
 10  ω    -37.00  56.00   0.50   15.00    --   31.15 -38.00   0.00  186
 11  ω      5.00  46.00   0.50   15.00    --   31.15  71.00  89.85   82
 12  ω      6.00  97.00   0.50   15.00    --   31.15  38.00 150.00  182
 13  ω      5.00  99.00   0.50   15.00    --   31.15  72.00   7.77  188
 14  ω     40.00  72.00   0.50   15.00    --   31.15 -99.00-120.00   64
 15  ω     65.00  91.00   0.50   15.00    --   31.15  72.00-135.20   52
 16  ω      4.00  41.00   0.50   15.00    --   31.15  72.00-135.20   74
 17  ω     62.00 100.00   0.50   15.00    --   31.15  57.00 -90.00   76
 18  ω     11.00  98.00   0.50   15.00    --   31.15  38.00   0.00  174
 19  ω     17.00  58.00   0.50   15.00    --   31.15  67.00 150.46   82
 20  ω     73.00  99.00   0.50   15.00    --   31.15  67.00 150.46   52
 21  ω     28.00  73.00   0.50   15.00    --   31.15 -99.00  90.00   90
 22  ω    -31.00  56.00   0.50   15.00    --   31.15 -38.00-150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0506514000
_diffrn_orient_matrix_UB_12      0.0012360000
_diffrn_orient_matrix_UB_13      -0.0264546000
_diffrn_orient_matrix_UB_21      -0.0049813000
_diffrn_orient_matrix_UB_22      -0.1166114000
_diffrn_orient_matrix_UB_23      0.0042955000
_diffrn_orient_matrix_UB_31      -0.0293064000
_diffrn_orient_matrix_UB_32      0.0176668000
_diffrn_orient_matrix_UB_33      0.0302967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                8776
_reflns_number_total             10195
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 3394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.2070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C26(H26), C27(H27),
 C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Co Co 0.73090(2) 0.54625(5) 0.28917(2) 0.01443(6) Uani 1 1 d . . . . .
F F 0.90325(17) 0.2481(3) -0.15075(9) 0.0440(5) Uani 1 1 d . . . . .
O1 O 0.91139(14) 0.0707(4) 0.42446(9) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.53595(14) 1.0962(3) 0.22601(9) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.82886(15) 0.3164(3) 0.33616(11) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.70144(15) 0.6350(3) 0.38869(10) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.63552(15) 0.7781(3) 0.24004(10) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.91235(19) 0.1981(4) 0.29956(14) 0.0200(4) Uani 1 1 d . . . . .
H1 H 0.876454 0.141579 0.248258 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9441(2) 0.0027(4) 0.35386(14) 0.0274(6) Uani 1 1 d . . . . .
H2A H 0.904404 -0.134011 0.333609 0.033 Uiso 1 1 calc R U . . .
H2B H 1.024800 -0.025555 0.361670 0.033 Uiso 1 1 calc R U . . .
C3 C 0.84097(19) 0.2440(4) 0.40608(13) 0.0201(4) Uani 1 1 d . . . . .
C4 C 0.79217(19) 0.3313(4) 0.46575(13) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.802850 0.256627 0.513477 0.024 Uiso 1 1 calc R U . . .
C5 C 0.73018(16) 0.5204(5) 0.45617(11) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.68770(18) 0.6384(4) 0.51698(13) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.68728(18) 0.5858(5) 0.59335(12) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.717534 0.450034 0.615084 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6408(2) 0.7404(5) 0.63604(14) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.639304 0.709607 0.688101 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5962(2) 0.9402(5) 0.60419(14) 0.0261(5) Uani 1 1 d . . . . .
H9 H 0.565638 1.043116 0.635096 0.031 Uiso 1 1 calc R U . . .
C10 C 0.59580(19) 0.9911(4) 0.52820(13) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.565227 1.126511 0.506385 0.026 Uiso 1 1 calc R U . . .
C11 C 0.64198(18) 0.8356(4) 0.48515(12) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.64861(18) 0.8285(4) 0.40377(12) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.60520(19) 0.9847(4) 0.35201(12) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.580104 1.121746 0.369239 0.022 Uiso 1 1 calc R U . . .
C14 C 0.59664(18) 0.9474(4) 0.27288(13) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.54310(19) 1.0290(5) 0.14887(11) 0.0210(4) Uani 1 1 d . . . . .
H15A H 0.595936 1.124029 0.127657 0.025 Uiso 1 1 calc R U . . .
H15B H 0.469770 1.037347 0.115058 0.025 Uiso 1 1 calc R U . . .
C16 C 0.58434(19) 0.7879(4) 0.15778(12) 0.0168(4) Uani 1 1 d . . . . .
H16 H 0.642487 0.763637 0.125981 0.020 Uiso 1 1 calc R U . . .
C17 C 1.00741(19) 0.3562(4) 0.29113(13) 0.0213(5) Uani 1 1 d . . . . .
H17 H 0.973590 0.489346 0.262303 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0830(2) 0.2465(5) 0.24275(15) 0.0304(6) Uani 1 1 d . . . . .
H18A H 1.114888 0.110596 0.268036 0.046 Uiso 1 1 calc R U . . .
H18B H 1.142666 0.349453 0.236673 0.046 Uiso 1 1 calc R U . . .
H18C H 1.040022 0.209155 0.192495 0.046 Uiso 1 1 calc R U . . .
C19 C 1.0714(2) 0.4396(5) 0.36748(15) 0.0271(5) Uani 1 1 d . . . . .
H19A H 1.020105 0.510604 0.396241 0.041 Uiso 1 1 calc R U . . .
H19B H 1.127290 0.547759 0.358412 0.041 Uiso 1 1 calc R U . . .
H19C H 1.107962 0.313831 0.396755 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4951(2) 0.6084(4) 0.13967(13) 0.0219(5) Uani 1 1 d . . . . .
H20 H 0.531077 0.462540 0.155628 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4000(2) 0.6377(5) 0.18341(16) 0.0343(6) Uani 1 1 d . . . . .
H21A H 0.429771 0.645421 0.238207 0.051 Uiso 1 1 calc R U . . .
H21B H 0.349292 0.511087 0.173081 0.051 Uiso 1 1 calc R U . . .
H21C H 0.360047 0.775457 0.167018 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4524(2) 0.5960(5) 0.05334(14) 0.0313(6) Uani 1 1 d . . . . .
H22A H 0.409575 0.730208 0.036523 0.047 Uiso 1 1 calc R U . . .
H22B H 0.405096 0.464736 0.041658 0.047 Uiso 1 1 calc R U . . .
H22C H 0.515342 0.585232 0.026711 0.047 Uiso 1 1 calc R U . . .
C23 C 0.76263(19) 0.4647(4) 0.19255(13) 0.0196(4) Uani 1 1 d . . . . .
C24 C 0.78580(19) 0.4192(4) 0.13067(13) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.81544(18) 0.3730(4) 0.05792(13) 0.0184(4) Uani 1 1 d . . . . .
C26 C 0.8635(2) 0.1692(4) 0.04332(14) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.875763 0.058857 0.082067 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8934(2) 0.1261(4) -0.02695(14) 0.0248(5) Uani 1 1 d . . . . .
H27 H 0.925960 -0.011861 -0.036595 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8744(2) 0.2890(5) -0.08205(14) 0.0275(6) Uani 1 1 d . . . . .
C29 C 0.8280(2) 0.4915(4) -0.07080(14) 0.0268(6) Uani 1 1 d . . . . .
H29 H 0.816518 0.600608 -0.109994 0.032 Uiso 1 1 calc R U . . .
C30 C 0.79840(18) 0.5323(5) -0.00018(12) 0.0222(4) Uani 1 1 d . . . . .
H30 H 0.765965 0.671081 0.008643 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N1 1.9218(19) . ?
Co N2 1.9487(18) . ?
Co N3 1.9265(19) . ?
Co C23 1.899(2) . ?
F C28 1.358(3) . ?
O1 C2 1.448(3) . ?
O1 C3 1.356(3) . ?
O2 C14 1.352(3) . ?
O2 C15 1.451(2) . ?
N1 C1 1.492(3) . ?
N1 C3 1.303(3) . ?
N2 C5 1.376(3) . ?
N2 C12 1.382(3) . ?
N3 C14 1.307(3) . ?
N3 C16 1.488(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(3) . ?
C1 C17 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.414(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 C12 1.469(3) . ?
C12 C13 1.356(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(4) . ?
C16 H16 1.0000 . ?
C16 C20 1.531(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(3) . ?
C17 C19 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(4) . ?
C20 C22 1.535(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.219(3) . ?
C24 C25 1.437(3) . ?
C25 C26 1.405(3) . ?
C25 C30 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 C29 1.375(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?

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 Co N2 90.29(8) . . ?
N1 Co N3 178.36(8) . . ?
N3 Co N2 91.01(8) . . ?
C23 Co N1 89.67(9) . . ?
C23 Co N2 178.59(10) . . ?
C23 Co N3 89.00(9) . . ?
C3 O1 C2 105.82(18) . . ?
C14 O2 C15 106.25(18) . . ?
C1 N1 Co 125.30(15) . . ?
C3 N1 Co 127.65(16) . . ?
C3 N1 C1 106.91(19) . . ?
C5 N2 Co 126.77(16) . . ?
C5 N2 C12 107.85(18) . . ?
C12 N2 Co 125.38(15) . . ?
C14 N3 Co 126.96(16) . . ?
C14 N3 C16 106.71(18) . . ?
C16 N3 Co 126.14(14) . . ?
N1 C1 H1 109.8 . . ?
N1 C1 C2 101.91(18) . . ?
N1 C1 C17 110.07(19) . . ?
C2 C1 H1 109.8 . . ?
C2 C1 C17 115.3(2) . . ?
C17 C1 H1 109.8 . . ?
O1 C2 C1 104.74(19) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 116.3(2) . . ?
N1 C3 O1 116.4(2) . . ?
N1 C3 C4 127.3(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
N2 C5 C6 109.5(2) . . ?
C4 C5 N2 125.2(2) . . ?
C4 C5 C6 125.2(2) . . ?
C7 C6 C5 132.4(2) . . ?
C11 C6 C5 106.41(19) . . ?
C11 C6 C7 121.2(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.2(2) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.4(2) . . ?
C11 C10 H10 121.3 . . ?
C6 C11 C10 121.5(2) . . ?
C6 C11 C12 106.7(2) . . ?
C10 C11 C12 131.7(2) . . ?
N2 C12 C11 109.20(19) . . ?
C13 C12 N2 126.23(19) . . ?
C13 C12 C11 124.5(2) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
O2 C14 C13 116.38(19) . . ?
N3 C14 O2 116.34(19) . . ?
N3 C14 C13 127.2(2) . . ?
O2 C15 H15A 111.0 . . ?
O2 C15 H15B 111.0 . . ?
O2 C15 C16 103.93(18) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
N3 C16 C15 102.23(17) . . ?
N3 C16 H16 109.6 . . ?
N3 C16 C20 109.77(17) . . ?
C15 C16 H16 109.6 . . ?
C20 C16 C15 115.72(19) . . ?
C20 C16 H16 109.6 . . ?
C1 C17 H17 107.1 . . ?
C18 C17 C1 109.8(2) . . ?
C18 C17 H17 107.1 . . ?
C18 C17 C19 112.2(2) . . ?
C19 C17 C1 113.2(2) . . ?
C19 C17 H17 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.2 . . ?
C16 C20 C22 110.28(19) . . ?
C21 C20 C16 113.3(2) . . ?
C21 C20 H20 107.2 . . ?
C21 C20 C22 111.4(2) . . ?
C22 C20 H20 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Co 177.5(2) . . ?
C23 C24 C25 177.9(3) . . ?
C26 C25 C24 121.3(2) . . ?
C30 C25 C24 120.5(2) . . ?
C30 C25 C26 118.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 H27 120.9 . . ?
F C28 C27 118.5(2) . . ?
F C28 C29 118.3(2) . . ?
C29 C28 C27 123.2(2) . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.1(2) . . ?
C30 C29 H29 121.0 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.3 . . ?

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
Co N1 C1 C2 -166.94(16) . . . . ?
Co N1 C1 C17 70.2(2) . . . . ?
Co N1 C3 O1 176.39(16) . . . . ?
Co N1 C3 C4 -6.2(4) . . . . ?
Co N2 C5 C4 5.3(3) . . . . ?
Co N2 C5 C6 -177.09(14) . . . . ?
Co N2 C12 C11 179.95(14) . . . . ?
Co N2 C12 C13 2.4(3) . . . . ?
Co N3 C14 O2 176.41(14) . . . . ?
Co N3 C14 C13 -7.9(3) . . . . ?
Co N3 C16 C15 -166.72(15) . . . . ?
Co N3 C16 C20 69.9(2) . . . . ?
F C28 C29 C30 179.9(2) . . . . ?
O1 C3 C4 C5 172.5(2) . . . . ?
O2 C15 C16 N3 -20.9(2) . . . . ?
O2 C15 C16 C20 98.4(2) . . . . ?
N1 C1 C2 O1 -20.1(2) . . . . ?
N1 C1 C17 C18 -171.2(2) . . . . ?
N1 C1 C17 C19 62.6(2) . . . . ?
N1 C3 C4 C5 -4.9(4) . . . . ?
N2 C5 C6 C7 174.9(2) . . . . ?
N2 C5 C6 C11 -5.3(2) . . . . ?
N2 C12 C13 C14 9.0(4) . . . . ?
N3 C16 C20 C21 61.9(2) . . . . ?
N3 C16 C20 C22 -172.52(19) . . . . ?
C1 N1 C3 O1 -7.7(3) . . . . ?
C1 N1 C3 C4 169.6(2) . . . . ?
C2 O1 C3 N1 -6.0(3) . . . . ?
C2 O1 C3 C4 176.3(2) . . . . ?
C2 C1 C17 C18 74.3(3) . . . . ?
C2 C1 C17 C19 -52.0(3) . . . . ?
C3 O1 C2 C1 16.5(3) . . . . ?
C3 N1 C1 C2 17.1(2) . . . . ?
C3 N1 C1 C17 -105.8(2) . . . . ?
C3 C4 C5 N2 5.1(4) . . . . ?
C3 C4 C5 C6 -172.1(2) . . . . ?
C4 C5 C6 C7 -7.5(4) . . . . ?
C4 C5 C6 C11 172.4(2) . . . . ?
C5 N2 C12 C11 -0.9(2) . . . . ?
C5 N2 C12 C13 -178.4(2) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C5 C6 C11 C10 -178.6(2) . . . . ?
C5 C6 C11 C12 4.5(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C11 C12 N2 -2.4(2) . . . . ?
C6 C11 C12 C13 175.1(2) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
C7 C6 C11 C12 -175.6(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C6 -0.6(3) . . . . ?
C9 C10 C11 C12 175.4(2) . . . . ?
C10 C11 C12 N2 -178.9(2) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C11 C6 C7 C8 -0.9(3) . . . . ?
C11 C12 C13 C14 -168.2(2) . . . . ?
C12 N2 C5 C4 -173.9(2) . . . . ?
C12 N2 C5 C6 3.7(2) . . . . ?
C12 C13 C14 O2 169.3(2) . . . . ?
C12 C13 C14 N3 -6.4(4) . . . . ?
C14 O2 C15 C16 17.0(2) . . . . ?
C14 N3 C16 C15 17.9(2) . . . . ?
C14 N3 C16 C20 -105.5(2) . . . . ?
C15 O2 C14 N3 -6.1(3) . . . . ?
C15 O2 C14 C13 177.7(2) . . . . ?
C15 C16 C20 C21 -53.1(3) . . . . ?
C15 C16 C20 C22 72.5(2) . . . . ?
C16 N3 C14 O2 -8.2(3) . . . . ?
C16 N3 C14 C13 167.5(2) . . . . ?
C17 C1 C2 O1 99.1(2) . . . . ?
C24 C25 C26 C27 -179.2(2) . . . . ?
C24 C25 C30 C29 179.1(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C26 C27 C28 F -179.9(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
C30 C25 C26 C27 0.0(4) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.808
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_computing_publication_material  
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'


####################################################################### 
# 
# 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_ga_rem10
_database_code_depnum_ccdc_archive 'CCDC 2056221'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06

_audit_block_code                ga_rem10
_audit_block_refno               3593
_audit_block_usercomment         'rm35, black, irregular'

_audit_creation_method           
;
encif (version 1.114)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.06.28 svn.raecde09 for OlexSys, GUI svn.r6132)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H35 Co N3 O3'
_chemical_formula_sum            'C26 H35 Co N3 O3'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         496.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent light black'
_diffrn_ambient_temperature      120(1)
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.
;

_cell_length_a                   10.37052(17)
_cell_length_b                   14.5624(2)
_cell_length_c                   16.5891(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6321(17)
_cell_angle_gamma                90
_cell_volume                     2505.12(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21163
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      69.9570
_cell_measurement_theta_min      4.0290
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    5.619
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1052
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -10 0.0356
-6 -2 4 0.0251
1 -9 1 0.0651
-1 9 -1 0.0651
-2 0 10 0.0201
7 1 2 0.0283
-2 -1 -10 0.0291
-4 0 -9 0.0333
-6 2 3 0.0351
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.789
_diffrn_reflns_theta_min         2.664
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  69.00   1.00    3.00    --    0.00  57.00 -30.00   90
  2  ω    -69.00  21.00   1.00    3.00    --    0.00 -57.00-180.00   90
  3  ω    -69.00  21.00   1.00    3.00    --    0.00 -57.00-150.00   90
  4  ω    -38.00   5.00   1.00    3.00    --   14.00 117.00 139.14   43
  5  ω    -29.00  18.00   1.00    3.00    --   14.00 102.00 -11.36   47
  6  ω    -33.00  -3.00   1.00    3.00    --   26.00 127.00  71.58   30
  7  ω     -1.00  26.00   1.00    9.00    --   38.00  94.00  68.52   27
  8  ω     -2.00  25.00   1.00    9.00    --   38.00  95.00 -69.73   27
  9  ω      6.00  33.00   1.00    9.00    --   42.00  88.00  57.42   27
 10  ω     13.00  40.00   1.00    9.00    --   46.00  83.00-104.07   27
 11  ω     14.00  45.00   1.00    9.00    --   46.00  81.00-134.71   31
 12  ω     12.00  38.00   1.00    9.00    --   46.00  84.00 173.12   26
 13  ω     13.00  40.00   1.00    9.00    --   46.00  83.00  -5.73   27
 14  ω     12.00  38.00   1.00    9.00    --   46.00  84.00 125.47   26
 15  ω     18.00  45.00   1.00    9.00    --   50.00  81.00  84.30   27
 16  ω     17.00  45.00   1.00    9.00    --   50.00  82.00 -85.39   28
 17  ω     21.00 120.00   1.00    9.00    --   50.00  75.00 -22.78   99
 18  ω     18.00  45.00   1.00    9.00    --   50.00  80.00 152.40   27
 19  ω     18.00  45.00   1.00    9.00    --   50.00  81.00 -61.45   27
 20  ω     18.00  45.00   1.00    9.00    --   50.00  81.00  35.51   27
 21  ω    -16.00  84.00   1.00    9.00    --   54.00 -77.00  90.00  100
 22  ω     24.00 124.00   1.00    9.00    --   54.00  77.00-180.00  100
 23  ω    -15.00  75.00   1.00    9.00    --   54.00 -57.00-120.00   90
 24  ω    -15.00  75.00   1.00    9.00    --   54.00 -57.00 -30.00   90
 25  ω     24.00 124.00   1.00    9.00    --   54.00  77.00-120.00  100
 26  ω     24.00 124.00   1.00    9.00    --   54.00  77.00-150.00  100
 27  ω     23.00 111.00   1.00    9.00    --   54.00-125.00-120.00   88
 28  ω     24.00 124.00   1.00    9.00    --   54.00  77.00 120.00  100
 29  ω     24.00 124.00   1.00    9.00    --   54.00  77.00 -60.00  100
 30  ω     24.00 124.00   1.00    9.00    --   54.00  77.00   0.00  100
 31  ω     28.00 128.00   1.00    9.00    --   58.00  77.00  29.47  100
 32  ω     29.00 128.00   1.00    9.00    --   58.00  76.00  89.10   99
 33  ω     29.00 128.00   1.00    9.00    --   58.00  76.00-135.27   99
 34  ω     28.00 128.00   1.00    9.00    --   58.00  77.00 170.37  100
 35  ω     29.00 128.00   1.00    9.00    --   58.00  76.00 -59.90   99
 36  ω     28.00 128.00   1.00    9.00    --   58.00  77.00  42.03  100
 37  ω     29.00 128.00   1.00    9.00    --   58.00  76.00  82.04   99
 38  ω     29.00 128.00   1.00    9.00    --   58.00  75.00 -95.36   99
 39  ω     29.00 128.00   1.00    9.00    --   58.00  76.00  14.62   99
 40  ω     30.00 117.00   1.00    9.00    --   58.00  74.00-150.25   87
 41  ω     34.00  60.00   1.00    9.00    --   58.00  77.00 144.60   26
 42  ω     30.00  56.00   1.00    9.00    --   58.00  77.00 132.85   26
 43  ω     33.00  65.00   1.00    9.00    --   62.00  76.00  -6.81   32
 44  ω     41.00  67.00   1.00    9.00    --   62.00  74.00 -74.74   26
 45  ω     32.00  58.00   1.00    9.00    --   62.00  77.00 -95.25   26
 46  ω     45.00  71.00   1.00    9.00    --   62.00  71.00-155.77   26
 47  ω     37.00  84.00   1.00    9.00    --   66.00  77.00 175.16   47
 48  ω     40.00  66.00   1.00    9.00    --   66.00  71.00  74.33   26
 49  ω     40.00  66.00   1.00    9.00    --   66.00  73.00 163.03   26
 50  ω     39.00  64.00   1.00    9.00    --   66.00  76.00 -63.91   25
 51  ω     39.00  65.00   1.00    9.00    --   66.00  76.00  81.09   26
 52  ω     42.00  68.00   1.00    9.00    --   66.00  69.00 159.69   26
 53  ω     40.00  66.00   1.00    9.00    --   66.00  72.00 140.49   26
 54  ω     49.00  75.00   1.00    9.00    --   66.00  72.00-112.02   26
 55  ω     37.00  63.00   1.00    9.00    --   66.00  75.00-132.80   26
 56  ω     40.00  66.00   1.00    9.00    --   70.00  77.00  92.05   26
 57  ω     49.00  75.00   1.00    9.00    --   70.00  71.00 119.50   26
 58  ω     49.00  76.00   1.00    9.00    --   70.00  69.00 -39.72   27
 59  ω     45.00  71.00   1.00    9.00    --   70.00  70.00  76.04   26
 60  ω     43.00  69.00   1.00    9.00    --   70.00  72.00 -52.85   26
 61  ω     44.00  70.00   1.00    9.00    --   70.00  70.00-172.58   26
 62  ω     41.00  80.00   1.00    9.00    --   70.00  75.00 -87.13   39
 63  ω     41.00  69.00   1.00    9.00    --   70.00  75.00  -3.39   28
 64  ω     52.00 130.00   1.00    9.00    --   74.00  65.00  39.73   78
 65  ω     52.00  80.00   1.00    9.00    --   74.00  51.00 124.51   28
 66  ω     54.00 129.00   1.00    9.00    --   74.00  58.00 -30.04   75
 67  ω     51.00  77.00   1.00    9.00    --   74.00  65.00 156.61   26
 68  ω     51.00 135.00   1.00    9.00    --   74.00  65.00 -11.65   84
 69  ω     48.00 120.00   1.00    9.00    --   74.00  70.00-151.50   72
 70  ω     60.00  89.00   1.00    9.00    --   78.00  63.00-132.12   29
 71  ω     50.00  76.00   1.00    9.00    --   78.00  74.00  99.62   26
 72  ω     61.00 128.00   1.00    9.00    --   78.00  66.00 157.29   67
 73  ω     61.00 122.00   1.00   20.00    --   82.00  58.00 -62.85   61
 74  ω     60.00  85.00   1.00   20.00    --   82.00  64.00-123.56   25
 75  ω     68.00  94.00   1.00   20.00    --   86.00  46.00-108.54   26
 76  ω     65.00 103.00   1.00   20.00    --   86.00  65.00 147.85   38
 77  ω     63.00 109.00   1.00   20.00    --   86.00  64.00   3.93   46
 78  ω     69.00 103.00   1.00   20.00    --   86.00  64.00-114.84   34
 79  ω     70.00 113.00   1.00   20.00    --   90.00  53.00 120.71   43
 80  ω     68.00  95.00   1.00   20.00    --   90.00  51.00 -80.80   27
 81  ω     60.00  86.00   1.00   20.00    --   90.00  77.00  41.39   26
 82  ω     66.00  99.00   1.00   20.00    --   94.00  74.00-135.87   33
 83  ω     73.00 104.00   1.00   20.00    --   98.00  69.00  46.43   31
 84  ω     69.00 139.00   1.00   20.00    --   98.00  75.00 -89.99   70
 85  ω     85.00 134.00   1.00   20.00    --  108.00  64.00-180.00   49
 86  ω     39.00  65.00   1.00   20.00    --  108.00 -92.00   0.00   26
 87  ω     36.00 109.00   1.00   20.00    --  108.00 -92.00  30.00   73
 88  ω     37.00  94.00   1.00   20.00    --  108.00-111.00-150.00   57
 89  ω     82.00 115.00   1.00   20.00    --  108.00  38.00   0.00   33
 90  ω     85.00 175.00   1.00   20.00    --  108.00  64.00 120.00   90
 91  ω     86.00 174.00   1.00   20.00    --  108.00  64.00  90.00   88
 92  ω     87.00 114.00   1.00   20.00    --  108.00  64.00  60.00   27
 93  ω     85.00 167.00   1.00   20.00    --  108.00  64.00-120.00   82
 94  ω     37.00 109.00   1.00   20.00    --  108.00 -92.00-120.00   72
 95  ω     85.00 138.00   1.00   20.00    --  108.00  64.00  30.00   53
 96  ω     85.00 112.00   1.00   20.00    --  108.00  64.00   0.00   27
 97  ω    139.00 165.00   1.00   20.00    --  108.00  64.00 150.00   26
 98  ω     85.00 111.00   1.00   20.00    --  108.00  64.00 150.00   26
 99  ω     85.00 119.00   1.00   20.00    --  108.00  64.00 -30.00   34
100  ω     79.00 105.00   1.00   20.00    --  108.00  77.00 -60.00   26
101  ω     85.00 112.00   1.00   20.00    --  108.00-111.00   0.00   27
102  ω    107.00 147.00   1.00   20.00    --  108.00  77.00-150.00   40
103  ω     80.00 106.00   1.00   20.00    --  108.00  77.00-150.00   26
104  ω     78.00 155.00   1.00   20.00    --  108.00  77.00 -90.00   77
105  ω    146.00 172.00   1.00   20.00    --  108.00  77.00  90.00   26
106  ω     79.00 104.00   1.00   20.00    --  108.00  77.00  90.00   25
107  ω    112.00 157.00   1.00   20.00    --  108.00  77.00  60.00   45
108  ω     78.00 109.00   1.00   20.00    --  108.00  77.00  60.00   31
109  ω    111.00 169.00   1.00   20.00    --  108.00  77.00-180.00   58
110  ω     78.00 104.00   1.00   20.00    --  108.00  77.00-180.00   26
111  ω     78.00 104.00   1.00   20.00    --  108.00  77.00-120.00   26
112  ω    114.00 177.00   1.00   20.00    --  108.00  77.00 -30.00   63
113  ω     82.00 160.00   1.00   20.00    --  108.00  38.00 -30.00   78
114  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 -30.00   26
115  ω    115.00 178.00   1.00   20.00    --  108.00  77.00  30.00   63
116  ω     81.00 108.00   1.00   20.00    --  108.00  77.00  30.00   27
117  ω    136.00 162.00   1.00   20.00    --  108.00  64.00 -60.00   26
118  ω     86.00 112.00   1.00   20.00    --  108.00  64.00 -60.00   26
119  ω     76.00 112.00   1.00   20.00    --  108.00-111.00-180.00   36
120  ω     88.00 115.00   1.00   20.00    --  108.00  64.00-150.00   27
121  ω     83.00 159.00   1.00   20.00    --  108.00  38.00-180.00   76
122  ω     63.00  90.00   1.00   20.00    --  108.00 -92.00 120.00   27
123  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 150.00   26
124  ω     37.00 103.00   1.00   20.00    --  108.00 -92.00 -60.00   66
125  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 120.00   26
126  ω    130.00 156.00   1.00   20.00    --  108.00  77.00   0.00   26
127  ω     78.00 105.00   1.00   20.00    --  108.00  77.00   0.00   27
128  ω     39.00 129.00   1.00   20.00    --  108.00 -50.00  30.00   90
129  ω     83.00 161.00   1.00   20.00    --  108.00  38.00  30.00   78
130  φ     30.00 300.00   1.00    0.20   0.00   0.00   0.00    --   270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1389280000
_diffrn_orient_matrix_UB_12      0.0064722000
_diffrn_orient_matrix_UB_13      0.0334819000
_diffrn_orient_matrix_UB_21      -0.0159694000
_diffrn_orient_matrix_UB_22      0.1044821000
_diffrn_orient_matrix_UB_23      0.0105481000
_diffrn_orient_matrix_UB_31      -0.0502596000
_diffrn_orient_matrix_UB_32      -0.0152859000
_diffrn_orient_matrix_UB_33      0.0859538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                8483
_reflns_number_total             9574
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3435 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0316(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.8218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Co51-N51A \\sim Co51-N51B \\sim Co51-N53
 with sigma of 0.02
 C54-C53A \\sim C54-C53B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C51A \\sim C52A \\sim C53A \\sim C67A \\sim C68A \\sim C69A
\\sim C51B \\sim C52B \\sim C53B \\sim C67B \\sim C68B \\sim C69B \\sim C54
\\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62
\\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim N1 \\sim N2 \\sim N3 \\sim N52 \\sim N53
\\sim N51A \\sim N51B \\sim O1 \\sim O2 \\sim O3 \\sim O52 \\sim O53 \\sim O51A
\\sim O51B: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1A
4. Rigid body (RIGU) restrains
 N51A, O51A, C51A, C52A, C53A, C67A, C68A, C69A, N51B, O51B, C51B, C52B, C53B,
 C67B, C68B, C69B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N51A, O51A, C51A, C52A, C53A, C67A, C68A, C69A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N51B, O51B, C51B, C52B, C53B, C67B, C68B, C69B}
6. Others
 Sof(N51B)=Sof(O51B)=Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(H52C)=Sof(H52D)=
 Sof(C53B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69B)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(H54A)=1-FVAR(1)
 Sof(N51A)=Sof(O51A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(C53A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(H54)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C51A(H51A), C67A(H67A), C51B(H51B),
 C67B(H67B), C66(H66), C70(H70)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52A(H52A,H52B), C52B(H52C,H52D), C65(H65A,H65B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C54(H54A),
 C57(H57), C58(H58), C59(H59), C60(H60), C63(H63)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C68B(H68D,H68E,H68F), C69B(H69D,
 H69E,H69F), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 -0.13305(5) -0.68866(4) -0.55033(4) 0.02853(14) Uani 1 1 d . . . . .
O1 O 0.2254(2) -0.57094(19) -0.5923(2) 0.0497(8) Uani 1 1 d . . . . .
O2 O -0.4603(2) -0.75376(17) -0.68482(16) 0.0360(6) Uani 1 1 d . . . . .
O3 O -0.1496(2) -0.73494(16) -0.44680(16) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.0516(3) -0.6591(2) -0.57217(19) 0.0321(7) Uani 1 1 d . . . . .
N2 N -0.1832(3) -0.56534(19) -0.59163(19) 0.0299(6) Uani 1 1 d . . . . .
N3 N -0.2658(3) -0.74666(19) -0.62349(19) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.1618(3) -0.7225(3) -0.5650(2) 0.0350(8) Uani 1 1 d . . . . .
H1 H 0.177292 -0.735004 -0.506380 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2729(4) -0.6642(3) -0.5953(3) 0.0549(12) Uani 1 1 d . . . . .
H2A H 0.350082 -0.671569 -0.560241 0.066 Uiso 1 1 calc R U . . .
H2B H 0.295521 -0.681525 -0.651105 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0956(3) -0.5767(3) -0.5832(2) 0.0365(9) Uani 1 1 d . . . . .
C4 C 0.0264(4) -0.4921(3) -0.5897(2) 0.0377(9) Uani 1 1 d . . . . .
H4 H 0.073312 -0.436105 -0.589522 0.045 Uiso 1 1 calc R U . . .
C5 C -0.1041(4) -0.4892(2) -0.5961(2) 0.0318(8) Uani 1 1 d . . . . .
C6 C -0.1833(4) -0.4097(2) -0.6203(2) 0.0326(8) Uani 1 1 d . . . . .
C7 C -0.1529(4) -0.3178(3) -0.6317(2) 0.0387(9) Uani 1 1 d . . . . .
H7 H -0.068344 -0.295125 -0.621466 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2511(4) -0.2603(3) -0.6587(3) 0.0435(10) Uani 1 1 d . . . . .
H8 H -0.233272 -0.196918 -0.666466 0.052 Uiso 1 1 calc R U . . .
C9 C -0.3741(4) -0.2928(3) -0.6745(3) 0.0437(10) Uani 1 1 d . . . . .
H9 H -0.438854 -0.251649 -0.693383 0.052 Uiso 1 1 calc R U . . .
C10 C -0.4043(4) -0.3849(3) -0.6632(3) 0.0396(9) Uani 1 1 d . . . . .
H10 H -0.488745 -0.407314 -0.674038 0.047 Uiso 1 1 calc R U . . .
C11 C -0.3080(3) -0.4429(3) -0.6357(2) 0.0324(8) Uani 1 1 d . . . . .
C12 C -0.3026(3) -0.5429(2) -0.6211(2) 0.0307(8) Uani 1 1 d . . . . .
C13 C -0.3950(3) -0.6063(2) -0.6418(2) 0.0322(8) Uani 1 1 d . . . . .
H13 H -0.480008 -0.585550 -0.653544 0.039 Uiso 1 1 calc R U . . .
C14 C -0.3685(3) -0.7025(2) -0.6465(2) 0.0297(7) Uani 1 1 d . . . . .
C15 C -0.4080(4) -0.8453(3) -0.6940(3) 0.0374(9) Uani 1 1 d . . . . .
H15A H -0.394158 -0.859537 -0.751631 0.045 Uiso 1 1 calc R U . . .
H15B H -0.467202 -0.891642 -0.671288 0.045 Uiso 1 1 calc R U . . .
C16 C -0.2793(3) -0.8446(2) -0.6475(2) 0.0326(8) Uani 1 1 d . . . . .
H16 H -0.208764 -0.860028 -0.685821 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1389(4) -0.8131(3) -0.6067(3) 0.0402(9) Uani 1 1 d . . . . .
H17 H 0.068593 -0.844828 -0.576805 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2599(4) -0.8729(3) -0.5975(3) 0.0485(11) Uani 1 1 d . . . . .
H18A H 0.331285 -0.844525 -0.626643 0.073 Uiso 1 1 calc R U . . .
H18B H 0.242663 -0.934076 -0.619648 0.073 Uiso 1 1 calc R U . . .
H18C H 0.283054 -0.878191 -0.540236 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0954(5) -0.8064(3) -0.6925(3) 0.0554(12) Uani 1 1 d . . . . .
H19A H 0.017218 -0.768710 -0.695924 0.083 Uiso 1 1 calc R U . . .
H19B H 0.076773 -0.868037 -0.713346 0.083 Uiso 1 1 calc R U . . .
H19C H 0.163454 -0.778124 -0.724609 0.083 Uiso 1 1 calc R U . . .
C20 C -0.2711(4) -0.9103(2) -0.5761(2) 0.0356(9) Uani 1 1 d . . . . .
H20 H -0.187434 -0.898282 -0.547452 0.043 Uiso 1 1 calc R U . . .
C21 C -0.3785(4) -0.8963(3) -0.5156(3) 0.0419(9) Uani 1 1 d . . . . .
H21A H -0.378877 -0.832223 -0.497697 0.063 Uiso 1 1 calc R U . . .
H21B H -0.364176 -0.936696 -0.469114 0.063 Uiso 1 1 calc R U . . .
H21C H -0.461641 -0.911090 -0.541124 0.063 Uiso 1 1 calc R U . . .
C22 C -0.2671(4) -1.0096(3) -0.6077(3) 0.0473(11) Uani 1 1 d . . . . .
H22A H -0.345886 -1.022403 -0.638831 0.071 Uiso 1 1 calc R U . . .
H22B H -0.261040 -1.052152 -0.562013 0.071 Uiso 1 1 calc R U . . .
H22C H -0.191882 -1.017454 -0.642218 0.071 Uiso 1 1 calc R U . . .
C23 C -0.1947(3) -0.6851(3) -0.3797(2) 0.0339(7) Uani 1 1 d . . . . .
C24 C -0.2109(4) -0.7524(3) -0.3095(3) 0.0497(11) Uani 1 1 d . . . . .
H24A H -0.271193 -0.801134 -0.325356 0.075 Uiso 1 1 calc R U . . .
H24B H -0.244800 -0.719559 -0.262673 0.075 Uiso 1 1 calc R U . . .
H24C H -0.127136 -0.779503 -0.295439 0.075 Uiso 1 1 calc R U . . .
C25 C -0.3253(4) -0.6406(3) -0.3992(3) 0.0413(9) Uani 1 1 d . . . . .
H25A H -0.315423 -0.597243 -0.443908 0.062 Uiso 1 1 calc R U . . .
H25B H -0.356370 -0.607823 -0.351645 0.062 Uiso 1 1 calc R U . . .
H25C H -0.387535 -0.688282 -0.414615 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0960(4) -0.6109(3) -0.3571(3) 0.0415(9) Uani 1 1 d . . . . .
H26A H -0.012678 -0.639774 -0.344817 0.062 Uiso 1 1 calc R U . . .
H26B H -0.125806 -0.577230 -0.309664 0.062 Uiso 1 1 calc R U . . .
H26C H -0.086315 -0.568274 -0.402317 0.062 Uiso 1 1 calc R U . . .
Co51 Co -0.37113(6) -0.44429(4) -0.92828(4) 0.04438(19) Uani 1 1 d D . . . .
O52 O -0.0338(4) -0.4995(2) -0.79984(19) 0.0666(10) Uani 1 1 d . . . . .
O53 O -0.3513(3) -0.48978(17) -1.03252(18) 0.0430(7) Uani 1 1 d . . . . .
N52 N -0.3227(3) -0.3188(2) -0.8921(2) 0.0430(8) Uani 1 1 d . . . . .
N53 N -0.2301(4) -0.4983(2) -0.8584(2) 0.0531(10) Uani 1 1 d D . . . .
N51A N -0.5491(10) -0.4113(9) -0.8997(7) 0.033(3) Uani 0.497(8) 1 d D U P A 1
O51A O -0.7207(10) -0.3138(7) -0.9030(7) 0.040(2) Uani 0.497(8) 1 d D U P A 1
C51A C -0.6606(14) -0.4718(9) -0.9101(11) 0.047(4) Uani 0.497(8) 1 d D U P A 1
H51A H -0.665347 -0.492646 -0.967480 0.056 Uiso 0.497(8) 1 calc R U P A 1
C52A C -0.7726(8) -0.4061(6) -0.8940(8) 0.043(2) Uani 0.497(8) 1 d D U P A 1
H52A H -0.843802 -0.416750 -0.933131 0.051 Uiso 0.497(8) 1 calc R U P A 1
H52B H -0.805802 -0.415206 -0.838853 0.051 Uiso 0.497(8) 1 calc R U P A 1
C53A C -0.5916(13) -0.3287(9) -0.9007(10) 0.037(3) Uani 0.497(8) 1 d D U P A 1
C67A C -0.6494(13) -0.5564(10) -0.8549(12) 0.058(3) Uani 0.497(8) 1 d D U P A 1
H67A H -0.658353 -0.535062 -0.797949 0.069 Uiso 0.497(8) 1 calc R U P A 1
C68A C -0.5309(11) -0.6106(8) -0.8598(10) 0.057(3) Uani 0.497(8) 1 d D U P A 1
H68A H -0.517652 -0.629963 -0.915690 0.086 Uiso 0.497(8) 1 calc R U P A 1
H68B H -0.538145 -0.664983 -0.825293 0.086 Uiso 0.497(8) 1 calc R U P A 1
H68C H -0.457439 -0.573321 -0.841672 0.086 Uiso 0.497(8) 1 calc R U P A 1
C69A C -0.7687(9) -0.6151(7) -0.8763(9) 0.082(4) Uani 0.497(8) 1 d D . P A 1
H69A H -0.847141 -0.580068 -0.865216 0.123 Uiso 0.497(8) 1 calc R U P A 1
H69B H -0.767802 -0.671256 -0.843716 0.123 Uiso 0.497(8) 1 calc R U P A 1
H69C H -0.766824 -0.631413 -0.933612 0.123 Uiso 0.497(8) 1 calc R U P A 1
N51B N -0.5679(10) -0.4169(10) -0.9269(7) 0.034(3) Uani 0.503(8) 1 d D U P A 2
O51B O -0.7427(11) -0.3265(7) -0.9309(7) 0.044(2) Uani 0.503(8) 1 d D U P A 2
C51B C -0.6797(14) -0.4804(9) -0.9301(10) 0.040(3) Uani 0.503(8) 1 d D U P A 2
H51B H -0.671480 -0.520868 -0.978475 0.048 Uiso 0.503(8) 1 calc R U P A 2
C52B C -0.7962(8) -0.4181(6) -0.9419(7) 0.040(2) Uani 0.503(8) 1 d D U P A 2
H52C H -0.834119 -0.425381 -0.996546 0.048 Uiso 0.503(8) 1 calc R U P A 2
H52D H -0.863202 -0.431133 -0.901384 0.048 Uiso 0.503(8) 1 calc R U P A 2
C53B C -0.6102(13) -0.3305(9) -0.9257(10) 0.040(4) Uani 0.503(8) 1 d D U P A 2
C67B C -0.6926(12) -0.5420(9) -0.8537(8) 0.040(3) Uani 0.503(8) 1 d D U P A 2
H67B H -0.776251 -0.575790 -0.858566 0.048 Uiso 0.503(8) 1 calc R U P A 2
C68B C -0.5902(13) -0.6103(10) -0.8494(11) 0.073(3) Uani 0.503(8) 1 d D U P A 2
H68D H -0.588483 -0.645282 -0.899824 0.109 Uiso 0.503(8) 1 calc R U P A 2
H68E H -0.606142 -0.652114 -0.804298 0.109 Uiso 0.503(8) 1 calc R U P A 2
H68F H -0.507139 -0.579443 -0.841121 0.109 Uiso 0.503(8) 1 calc R U P A 2
C69B C -0.6963(9) -0.4870(7) -0.7772(5) 0.055(3) Uani 0.503(8) 1 d D . P A 2
H69D H -0.613189 -0.456255 -0.768728 0.082 Uiso 0.503(8) 1 calc R U P A 2
H69E H -0.713303 -0.527960 -0.731632 0.082 Uiso 0.503(8) 1 calc R U P A 2
H69F H -0.764898 -0.440870 -0.781195 0.082 Uiso 0.503(8) 1 calc R U P A 2
C54 C -0.5302(4) -0.2457(3) -0.9085(3) 0.0540(12) Uani 1 1 d D . . . .
H54 H -0.576995 -0.191776 -0.922469 0.065 Uiso 0.497(8) 1 calc R U P A 1
H54A H -0.575000 -0.188823 -0.906404 0.065 Uiso 0.503(8) 1 calc R U P A 2
C55 C -0.3997(4) -0.2427(3) -0.8956(3) 0.0439(10) Uani 1 1 d . . . . .
C56 C -0.3213(4) -0.1613(3) -0.8782(3) 0.0451(10) Uani 1 1 d . . . . .
C57 C -0.3497(5) -0.0681(3) -0.8765(3) 0.0547(12) Uani 1 1 d . . . . .
H57 H -0.433648 -0.046016 -0.889272 0.066 Uiso 1 1 calc R U . . .
C58 C -0.2497(5) -0.0081(3) -0.8552(3) 0.0571(12) Uani 1 1 d . . . . .
H58 H -0.266259 0.056053 -0.853783 0.068 Uiso 1 1 calc R U . . .
C59 C -0.1272(5) -0.0397(3) -0.8360(3) 0.0565(12) Uani 1 1 d . . . . .
H59 H -0.061636 0.003035 -0.821491 0.068 Uiso 1 1 calc R U . . .
C60 C -0.0989(5) -0.1323(3) -0.8376(3) 0.0509(11) Uani 1 1 d . . . . .
H60 H -0.014971 -0.154088 -0.824241 0.061 Uiso 1 1 calc R U . . .
C61 C -0.1968(4) -0.1924(3) -0.8593(2) 0.0461(10) Uani 1 1 d . . . . .
C62 C -0.2026(4) -0.2936(3) -0.8652(2) 0.0430(10) Uani 1 1 d . . . . .
C63 C -0.1076(5) -0.3546(3) -0.8422(3) 0.0494(11) Uani 1 1 d . . . . .
H63 H -0.023994 -0.331477 -0.829922 0.059 Uiso 1 1 calc R U . . .
C64 C -0.1297(5) -0.4506(3) -0.8360(2) 0.0523(12) Uani 1 1 d . . . . .
C65 C -0.0797(6) -0.5919(3) -0.7902(3) 0.0723(18) Uani 1 1 d . . . . .
H65A H -0.094110 -0.605930 -0.732624 0.087 Uiso 1 1 calc R U . . .
H65B H -0.016958 -0.636510 -0.811919 0.087 Uiso 1 1 calc R U . . .
C66 C -0.2063(6) -0.5958(3) -0.8377(3) 0.0627(15) Uani 1 1 d . . . . .
H66 H -0.275806 -0.616862 -0.800752 0.075 Uiso 1 1 calc R U . . .
C70 C -0.2070(6) -0.6584(3) -0.9126(3) 0.0645(15) Uani 1 1 d . . . . .
H70 H -0.288586 -0.645946 -0.943381 0.077 Uiso 1 1 calc R U . . .
C71 C -0.0959(5) -0.6404(3) -0.9686(3) 0.0628(14) Uani 1 1 d . . . . .
H71A H -0.090587 -0.574469 -0.980018 0.094 Uiso 1 1 calc R U . . .
H71B H -0.109836 -0.674043 -1.019154 0.094 Uiso 1 1 calc R U . . .
H71C H -0.015319 -0.660989 -0.943108 0.094 Uiso 1 1 calc R U . . .
C72 C -0.2100(7) -0.7586(4) -0.8860(4) 0.089(2) Uani 1 1 d . . . . .
H72A H -0.133606 -0.771938 -0.852719 0.134 Uiso 1 1 calc R U . . .
H72B H -0.210376 -0.798464 -0.933629 0.134 Uiso 1 1 calc R U . . .
H72C H -0.287899 -0.769883 -0.854612 0.134 Uiso 1 1 calc R U . . .
C73 C -0.3031(4) -0.4390(3) -1.0973(2) 0.0376(8) Uani 1 1 d . . . . .
C74 C -0.2873(6) -0.5043(3) -1.1689(3) 0.0675(15) Uani 1 1 d . . . . .
H74A H -0.251871 -0.470595 -1.214680 0.101 Uiso 1 1 calc R U . . .
H74B H -0.371527 -0.530022 -1.184036 0.101 Uiso 1 1 calc R U . . .
H74C H -0.228514 -0.554256 -1.153695 0.101 Uiso 1 1 calc R U . . .
C75 C -0.1724(4) -0.3965(3) -1.0762(3) 0.0489(11) Uani 1 1 d . . . . .
H75A H -0.112129 -0.445054 -1.059825 0.073 Uiso 1 1 calc R U . . .
H75B H -0.182537 -0.352838 -1.031739 0.073 Uiso 1 1 calc R U . . .
H75C H -0.138691 -0.364377 -1.123373 0.073 Uiso 1 1 calc R U . . .
C76 C -0.3975(4) -0.3628(3) -1.1192(3) 0.0496(11) Uani 1 1 d . . . . .
H76A H -0.368606 -0.331712 -1.168237 0.074 Uiso 1 1 calc R U . . .
H76B H -0.401388 -0.318413 -1.074922 0.074 Uiso 1 1 calc R U . . .
H76C H -0.483294 -0.389126 -1.128700 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.855(3) . ?
Co1 N1 2.000(3) . ?
Co1 N2 1.989(3) . ?
Co1 N3 2.012(3) . ?
O1 C2 1.446(5) . ?
O1 C3 1.359(4) . ?
O2 C14 1.362(4) . ?
O2 C15 1.448(4) . ?
O3 C23 1.413(4) . ?
N1 C1 1.472(4) . ?
N1 C3 1.297(5) . ?
N2 C5 1.382(4) . ?
N2 C12 1.367(5) . ?
N3 C14 1.297(4) . ?
N3 C16 1.488(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.521(6) . ?
C1 C17 1.508(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.429(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(5) . ?
C5 C6 1.473(5) . ?
C6 C7 1.389(5) . ?
C6 C11 1.402(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 C12 1.477(5) . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.430(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(5) . ?
C16 H16 1.0000 . ?
C16 C20 1.524(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.533(5) . ?
C17 C19 1.492(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.521(6) . ?
C20 C22 1.538(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(6) . ?
C23 C25 1.533(5) . ?
C23 C26 1.532(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Co51 O53 1.865(3) . ?
Co51 N52 1.986(4) . ?
Co51 N53 2.016(4) . ?
Co51 N51A 1.970(10) . ?
Co51 N51B 2.079(10) . ?
O52 C64 1.358(5) . ?
O52 C65 1.438(7) . ?
O53 C73 1.402(5) . ?
N52 C55 1.367(5) . ?
N52 C62 1.368(6) . ?
N53 C64 1.303(7) . ?
N53 C66 1.480(5) . ?
N51A C51A 1.462(14) . ?
N51A C53A 1.281(13) . ?
O51A C52A 1.457(12) . ?
O51A C53A 1.356(13) . ?
C51A H51A 1.0000 . ?
C51A C52A 1.530(14) . ?
C51A C67A 1.538(15) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54 1.374(13) . ?
C67A H67A 1.0000 . ?
C67A C68A 1.464(12) . ?
C67A C69A 1.542(18) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
N51B C51B 1.483(14) . ?
N51B C53B 1.334(13) . ?
O51B C52B 1.455(11) . ?
O51B C53B 1.377(13) . ?
C51B H51B 1.0000 . ?
C51B C52B 1.523(14) . ?
C51B C67B 1.559(14) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54 1.513(13) . ?
C67B H67B 1.0000 . ?
C67B C68B 1.455(13) . ?
C67B C69B 1.503(17) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C54 H54 0.9500 . ?
C54 H54A 0.9500 . ?
C54 C55 1.368(6) . ?
C55 C56 1.465(6) . ?
C56 C57 1.389(6) . ?
C56 C61 1.401(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(7) . ?
C61 C62 1.479(6) . ?
C62 C63 1.377(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.421(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.524(8) . ?
C66 H66 1.0000 . ?
C66 C70 1.540(7) . ?
C70 H70 1.0000 . ?
C70 C71 1.511(7) . ?
C70 C72 1.525(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.532(6) . ?
C73 C75 1.527(6) . ?
C73 C76 1.521(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N1 110.15(12) . . ?
O3 Co1 N2 128.35(12) . . ?
O3 Co1 N3 109.66(12) . . ?
N1 Co1 N3 129.18(13) . . ?
N2 Co1 N1 89.46(12) . . ?
N2 Co1 N3 89.81(12) . . ?
C3 O1 C2 106.5(3) . . ?
C14 O2 C15 107.0(3) . . ?
C23 O3 Co1 125.3(2) . . ?
C1 N1 Co1 126.4(2) . . ?
C3 N1 Co1 124.3(2) . . ?
C3 N1 C1 108.5(3) . . ?
C5 N2 Co1 126.1(2) . . ?
C12 N2 Co1 124.9(2) . . ?
C12 N2 C5 109.0(3) . . ?
C14 N3 Co1 121.6(2) . . ?
C14 N3 C16 108.8(3) . . ?
C16 N3 Co1 128.8(2) . . ?
N1 C1 H1 108.0 . . ?
N1 C1 C2 102.3(3) . . ?
N1 C1 C17 113.1(3) . . ?
C2 C1 H1 108.0 . . ?
C17 C1 H1 108.0 . . ?
C17 C1 C2 116.9(3) . . ?
O1 C2 C1 104.7(3) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 115.8(3) . . ?
N1 C3 O1 115.0(3) . . ?
N1 C3 C4 129.1(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
N2 C5 C6 108.4(3) . . ?
C4 C5 N2 124.2(3) . . ?
C4 C5 C6 126.8(3) . . ?
C7 C6 C5 131.9(4) . . ?
C7 C6 C11 121.2(4) . . ?
C11 C6 C5 106.8(3) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 C12 106.1(3) . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 C12 133.0(4) . . ?
N2 C12 C11 109.1(3) . . ?
N2 C12 C13 123.8(3) . . ?
C13 C12 C11 126.8(3) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
O2 C14 C13 115.3(3) . . ?
N3 C14 O2 115.7(3) . . ?
N3 C14 C13 128.9(3) . . ?
O2 C15 H15A 110.7 . . ?
O2 C15 H15B 110.7 . . ?
O2 C15 C16 105.4(3) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
N3 C16 C15 102.7(3) . . ?
N3 C16 H16 108.5 . . ?
N3 C16 C20 112.9(3) . . ?
C15 C16 H16 108.5 . . ?
C20 C16 C15 115.4(3) . . ?
C20 C16 H16 108.5 . . ?
C1 C17 H17 106.8 . . ?
C1 C17 C18 109.1(3) . . ?
C18 C17 H17 106.8 . . ?
C19 C17 C1 115.2(3) . . ?
C19 C17 H17 106.8 . . ?
C19 C17 C18 111.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.5 . . ?
C16 C20 C22 109.1(3) . . ?
C21 C20 C16 113.1(3) . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C22 111.9(3) . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 108.1(3) . . ?
O3 C23 C25 110.5(3) . . ?
O3 C23 C26 109.2(3) . . ?
C24 C23 C25 109.1(3) . . ?
C26 C23 C24 110.1(3) . . ?
C26 C23 C25 109.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O53 Co51 N52 125.25(13) . . ?
O53 Co51 N53 107.92(13) . . ?
O53 Co51 N51A 115.0(3) . . ?
O53 Co51 N51B 101.3(3) . . ?
N52 Co51 N53 90.33(16) . . ?
N52 Co51 N51B 93.8(4) . . ?
N53 Co51 N51B 140.8(4) . . ?
N51A Co51 N52 86.4(4) . . ?
N51A Co51 N53 129.2(4) . . ?
C64 O52 C65 107.3(4) . . ?
C73 O53 Co51 124.6(2) . . ?
C55 N52 Co51 126.0(3) . . ?
C55 N52 C62 109.0(4) . . ?
C62 N52 Co51 124.8(2) . . ?
C64 N53 Co51 121.9(3) . . ?
C64 N53 C66 108.4(4) . . ?
C66 N53 Co51 128.7(4) . . ?
C51A N51A Co51 124.5(9) . . ?
C53A N51A Co51 123.3(10) . . ?
C53A N51A C51A 107.0(10) . . ?
C53A O51A C52A 102.4(9) . . ?
N51A C51A H51A 109.0 . . ?
N51A C51A C52A 101.7(9) . . ?
N51A C51A C67A 111.0(12) . . ?
C52A C51A H51A 109.0 . . ?
C52A C51A C67A 116.7(12) . . ?
C67A C51A H51A 109.0 . . ?
O51A C52A C51A 106.1(8) . . ?
O51A C52A H52A 110.5 . . ?
O51A C52A H52B 110.5 . . ?
C51A C52A H52A 110.5 . . ?
C51A C52A H52B 110.5 . . ?
H52A C52A H52B 108.7 . . ?
N51A C53A O51A 119.3(10) . . ?
N51A C53A C54 131.9(12) . . ?
O51A C53A C54 108.4(10) . . ?
C51A C67A H67A 107.9 . . ?
C51A C67A C69A 104.6(12) . . ?
C68A C67A C51A 117.2(11) . . ?
C68A C67A H67A 107.9 . . ?
C68A C67A C69A 111.1(11) . . ?
C69A C67A H67A 107.9 . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C51B N51B Co51 130.3(9) . . ?
C53B N51B Co51 120.3(10) . . ?
C53B N51B C51B 109.4(10) . . ?
C53B O51B C52B 110.4(9) . . ?
N51B C51B H51B 108.8 . . ?
N51B C51B C52B 104.6(9) . . ?
N51B C51B C67B 113.8(12) . . ?
C52B C51B H51B 108.8 . . ?
C52B C51B C67B 111.9(11) . . ?
C67B C51B H51B 108.8 . . ?
O51B C52B C51B 103.2(8) . . ?
O51B C52B H52C 111.1 . . ?
O51B C52B H52D 111.1 . . ?
C51B C52B H52C 111.1 . . ?
C51B C52B H52D 111.1 . . ?
H52C C52B H52D 109.1 . . ?
N51B C53B O51B 111.5(10) . . ?
N51B C53B C54 126.4(11) . . ?
O51B C53B C54 121.5(11) . . ?
C51B C67B H67B 107.4 . . ?
C68B C67B C51B 111.3(11) . . ?
C68B C67B H67B 107.4 . . ?
C68B C67B C69B 110.4(11) . . ?
C69B C67B C51B 112.5(10) . . ?
C69B C67B H67B 107.4 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C53A C54 H54 120.9 . . ?
C53B C54 H54A 116.8 . . ?
C55 C54 C53A 118.2(6) . . ?
C55 C54 C53B 126.5(6) . . ?
C55 C54 H54 120.9 . . ?
C55 C54 H54A 116.8 . . ?
N52 C55 C54 123.9(4) . . ?
N52 C55 C56 109.0(4) . . ?
C54 C55 C56 127.0(4) . . ?
C57 C56 C55 132.6(4) . . ?
C57 C56 C61 120.5(5) . . ?
C61 C56 C55 106.9(4) . . ?
C56 C57 H57 121.4 . . ?
C56 C57 C58 117.3(4) . . ?
C58 C57 H57 121.4 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.8(4) . . ?
C59 C58 H58 119.1 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 121.1 . . ?
C59 C60 C61 117.8(4) . . ?
C61 C60 H60 121.1 . . ?
C56 C61 C62 105.7(4) . . ?
C60 C61 C56 121.7(4) . . ?
C60 C61 C62 132.6(4) . . ?
N52 C62 C61 109.0(3) . . ?
N52 C62 C63 124.3(4) . . ?
C63 C62 C61 126.5(4) . . ?
C62 C63 H63 118.7 . . ?
C62 C63 C64 122.6(5) . . ?
C64 C63 H63 118.7 . . ?
O52 C64 C63 115.5(5) . . ?
N53 C64 O52 115.2(5) . . ?
N53 C64 C63 129.3(4) . . ?
O52 C65 H65A 110.7 . . ?
O52 C65 H65B 110.7 . . ?
O52 C65 C66 105.2(3) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
N53 C66 C65 103.0(5) . . ?
N53 C66 H66 108.5 . . ?
N53 C66 C70 112.4(4) . . ?
C65 C66 H66 108.5 . . ?
C65 C66 C70 115.8(4) . . ?
C70 C66 H66 108.5 . . ?
C66 C70 H70 107.5 . . ?
C71 C70 C66 113.4(5) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 111.2(4) . . ?
C72 C70 C66 109.4(4) . . ?
C72 C70 H70 107.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O53 C73 C74 108.0(3) . . ?
O53 C73 C75 111.1(3) . . ?
O53 C73 C76 109.5(3) . . ?
C75 C73 C74 109.1(4) . . ?
C76 C73 C74 110.0(4) . . ?
C76 C73 C75 109.1(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

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 O3 C23 C24 172.2(2) . . . . ?
Co1 O3 C23 C25 52.9(4) . . . . ?
Co1 O3 C23 C26 -68.0(4) . . . . ?
Co1 N1 C1 C2 175.7(3) . . . . ?
Co1 N1 C1 C17 49.0(4) . . . . ?
Co1 N1 C3 O1 176.2(3) . . . . ?
Co1 N1 C3 C4 -6.0(6) . . . . ?
Co1 N2 C5 C4 15.3(5) . . . . ?
Co1 N2 C5 C6 -172.9(2) . . . . ?
Co1 N2 C12 C11 172.5(2) . . . . ?
Co1 N2 C12 C13 -14.3(5) . . . . ?
Co1 N3 C14 O2 -169.7(2) . . . . ?
Co1 N3 C14 C13 14.8(5) . . . . ?
Co1 N3 C16 C15 172.8(3) . . . . ?
Co1 N3 C16 C20 47.9(4) . . . . ?
O1 C3 C4 C5 168.2(4) . . . . ?
O2 C15 C16 N3 -5.9(4) . . . . ?
O2 C15 C16 C20 117.3(3) . . . . ?
N1 Co1 O3 C23 102.0(3) . . . . ?
N1 C1 C2 O1 16.9(4) . . . . ?
N1 C1 C17 C18 178.6(3) . . . . ?
N1 C1 C17 C19 52.0(5) . . . . ?
N1 C3 C4 C5 -9.6(7) . . . . ?
N2 Co1 O3 C23 -4.1(3) . . . . ?
N2 C5 C6 C7 178.4(4) . . . . ?
N2 C5 C6 C11 -4.4(4) . . . . ?
N2 C12 C13 C14 -10.1(6) . . . . ?
N3 Co1 O3 C23 -110.3(3) . . . . ?
N3 C16 C20 C21 62.5(4) . . . . ?
N3 C16 C20 C22 -172.2(3) . . . . ?
C1 N1 C3 O1 5.5(5) . . . . ?
C1 N1 C3 C4 -176.7(4) . . . . ?
C2 O1 C3 N1 6.2(5) . . . . ?
C2 O1 C3 C4 -171.9(4) . . . . ?
C2 C1 C17 C18 60.1(5) . . . . ?
C2 C1 C17 C19 -66.5(5) . . . . ?
C3 O1 C2 C1 -14.5(5) . . . . ?
C3 N1 C1 C2 -13.9(4) . . . . ?
C3 N1 C1 C17 -140.5(4) . . . . ?
C3 C4 C5 N2 4.5(6) . . . . ?
C3 C4 C5 C6 -165.8(4) . . . . ?
C4 C5 C6 C7 -10.1(7) . . . . ?
C4 C5 C6 C11 167.2(4) . . . . ?
C5 N2 C12 C11 -8.1(4) . . . . ?
C5 N2 C12 C13 165.1(4) . . . . ?
C5 C6 C7 C8 177.1(4) . . . . ?
C5 C6 C11 C10 -177.2(3) . . . . ?
C5 C6 C11 C12 -0.5(4) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C6 C11 C12 N2 5.2(4) . . . . ?
C6 C11 C12 C13 -167.8(4) . . . . ?
C7 C6 C11 C10 0.4(6) . . . . ?
C7 C6 C11 C12 177.2(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C6 -0.5(6) . . . . ?
C9 C10 C11 C12 -176.2(4) . . . . ?
C10 C11 C12 N2 -178.6(4) . . . . ?
C10 C11 C12 C13 8.4(7) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
C11 C12 C13 C14 161.9(4) . . . . ?
C12 N2 C5 C4 -164.1(4) . . . . ?
C12 N2 C5 C6 7.8(4) . . . . ?
C12 C13 C14 O2 -165.8(3) . . . . ?
C12 C13 C14 N3 9.7(6) . . . . ?
C14 O2 C15 C16 6.3(4) . . . . ?
C14 N3 C16 C15 3.6(4) . . . . ?
C14 N3 C16 C20 -121.3(3) . . . . ?
C15 O2 C14 N3 -4.5(4) . . . . ?
C15 O2 C14 C13 171.6(3) . . . . ?
C15 C16 C20 C21 -55.1(4) . . . . ?
C15 C16 C20 C22 70.1(4) . . . . ?
C16 N3 C14 O2 0.4(4) . . . . ?
C16 N3 C14 C13 -175.1(4) . . . . ?
C17 C1 C2 O1 141.1(4) . . . . ?
Co51 O53 C73 C74 173.3(3) . . . . ?
Co51 O53 C73 C75 53.7(4) . . . . ?
Co51 O53 C73 C76 -66.9(4) . . . . ?
Co51 N52 C55 C54 14.8(6) . . . . ?
Co51 N52 C55 C56 -169.0(3) . . . . ?
Co51 N52 C62 C61 168.9(3) . . . . ?
Co51 N52 C62 C63 -15.6(6) . . . . ?
Co51 N53 C64 O52 -170.3(3) . . . . ?
Co51 N53 C64 C63 11.5(6) . . . . ?
Co51 N53 C66 C65 174.9(3) . . . . ?
Co51 N53 C66 C70 49.6(6) . . . . ?
Co51 N51A C51A C52A -169.7(8) . . . . ?
Co51 N51A C51A C67A 65.5(16) . . . . ?
Co51 N51A C53A O51A 161.3(10) . . . . ?
Co51 N51A C53A C54 -11(2) . . . . ?
Co51 N51B C51B C52B -170.4(8) . . . . ?
Co51 N51B C51B C67B 67.2(16) . . . . ?
Co51 N51B C53B O51B 175.6(9) . . . . ?
Co51 N51B C53B C54 -13(2) . . . . ?
O52 C65 C66 N53 -9.4(4) . . . . ?
O52 C65 C66 C70 113.7(4) . . . . ?
N52 Co51 O53 C73 -1.9(3) . . . . ?
N52 C55 C56 C57 177.6(5) . . . . ?
N52 C55 C56 C61 -3.6(5) . . . . ?
N52 C62 C63 C64 -6.7(7) . . . . ?
N53 Co51 O53 C73 -105.5(3) . . . . ?
N53 C66 C70 C71 66.9(6) . . . . ?
N53 C66 C70 C72 -168.4(5) . . . . ?
N51A Co51 O53 C73 102.3(5) . . . . ?
N51A C51A C52A O51A 18.3(14) . . . . ?
N51A C51A C67A C68A -53(2) . . . . ?
N51A C51A C67A C69A -176.9(12) . . . . ?
N51A C53A C54 C55 -17(2) . . . . ?
O51A C53A C54 C55 170.3(8) . . . . ?
C51A N51A C53A O51A 5.8(19) . . . . ?
C51A N51A C53A C54 -166.0(15) . . . . ?
C52A O51A C53A N51A 6.5(17) . . . . ?
C52A O51A C53A C54 -179.9(10) . . . . ?
C52A C51A C67A C68A -169.3(13) . . . . ?
C52A C51A C67A C69A 67.2(16) . . . . ?
C53A N51A C51A C52A -14.6(15) . . . . ?
C53A N51A C51A C67A -139.4(14) . . . . ?
C53A O51A C52A C51A -15.2(13) . . . . ?
C53A C54 C55 N52 14.2(11) . . . . ?
C53A C54 C55 C56 -161.3(9) . . . . ?
C67A C51A C52A O51A 139.2(13) . . . . ?
N51B Co51 O53 C73 101.0(5) . . . . ?
N51B C51B C52B O51B -9.1(13) . . . . ?
N51B C51B C67B C68B -69.9(16) . . . . ?
N51B C51B C67B C69B 54.6(14) . . . . ?
N51B C53B C54 C55 4(2) . . . . ?
O51B C53B C54 C55 174.3(10) . . . . ?
C51B N51B C53B O51B -2.3(17) . . . . ?
C51B N51B C53B C54 168.9(14) . . . . ?
C52B O51B C53B N51B -4.1(17) . . . . ?
C52B O51B C53B C54 -175.8(11) . . . . ?
C52B C51B C67B C68B 171.8(12) . . . . ?
C52B C51B C67B C69B -63.7(14) . . . . ?
C53B N51B C51B C52B 7.3(16) . . . . ?
C53B N51B C51B C67B -115.1(13) . . . . ?
C53B O51B C52B C51B 8.3(14) . . . . ?
C53B C54 C55 N52 -3.9(11) . . . . ?
C53B C54 C55 C56 -179.4(9) . . . . ?
C67B C51B C52B O51B 114.6(12) . . . . ?
C54 C55 C56 C57 -6.3(8) . . . . ?
C54 C55 C56 C61 172.5(4) . . . . ?
C55 N52 C62 C61 -6.5(4) . . . . ?
C55 N52 C62 C63 169.0(4) . . . . ?
C55 C56 C57 C58 178.5(4) . . . . ?
C55 C56 C61 C60 -178.3(4) . . . . ?
C55 C56 C61 C62 -0.3(4) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C56 C61 C62 N52 4.2(4) . . . . ?
C56 C61 C62 C63 -171.3(4) . . . . ?
C57 C56 C61 C60 0.7(6) . . . . ?
C57 C56 C61 C62 178.6(4) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
C58 C59 C60 C61 0.2(7) . . . . ?
C59 C60 C61 C56 -0.7(6) . . . . ?
C59 C60 C61 C62 -178.0(4) . . . . ?
C60 C61 C62 N52 -178.2(4) . . . . ?
C60 C61 C62 C63 6.4(8) . . . . ?
C61 C56 C57 C58 -0.1(7) . . . . ?
C61 C62 C63 C64 168.0(4) . . . . ?
C62 N52 C55 C54 -169.9(4) . . . . ?
C62 N52 C55 C56 6.3(5) . . . . ?
C62 C63 C64 O52 -169.3(4) . . . . ?
C62 C63 C64 N53 8.8(7) . . . . ?
C64 O52 C65 C66 9.2(4) . . . . ?
C64 N53 C66 C65 6.6(5) . . . . ?
C64 N53 C66 C70 -118.8(5) . . . . ?
C65 O52 C64 N53 -5.5(5) . . . . ?
C65 O52 C64 C63 173.0(4) . . . . ?
C65 C66 C70 C71 -51.1(5) . . . . ?
C65 C66 C70 C72 73.7(6) . . . . ?
C66 N53 C64 O52 -1.0(5) . . . . ?
C66 N53 C64 C63 -179.2(4) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.406
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
