# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2056354'
loop_
_audit_author_name
_audit_author_address
'Atanu Dey'
;TIFR Hyderabad
India
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H35 Co2 N2 O13), 2(C3 H7 N O), 3(O)'
_chemical_formula_sum            'C58 H84 Co4 N6 O31'
_chemical_formula_weight         1597.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNCoO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9294(2)
_cell_length_b                   10.1492(3)
_cell_length_c                   19.8943(5)
_cell_angle_alpha                85.875(2)
_cell_angle_beta                 89.344(2)
_cell_angle_gamma                74.882(2)
_cell_volume                     1735.99(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12938
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9180
_cell_measurement_theta_min      3.0210
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30267
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.108
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  41.00   0.50   21.71    --    7.10  48.00 -78.00   76
  2  ω    -56.00  -1.00   0.50   21.71    --    7.10 -48.00 133.00  110
  3  ω     -3.00  22.00   0.50   21.71    --   -7.50  48.00 -78.00   50
  4  ω    -60.00 -35.00   0.50   21.71    --   -7.50 -48.00 133.00   50
  5  ω     50.00  96.00   0.50   21.71    --    7.10  77.00-120.00   92
  6  ω     50.00  96.00   0.50   21.71    --    7.10  77.00 -60.00   92
  7  ω     50.00  95.00   0.50   21.71    --    7.10  77.00-150.00   90
  8  ω    -28.00   0.00   0.50   21.71    --   -7.50 -77.00 -90.00   56
  9  ω    -96.00  21.00   0.50   21.71    --   -7.50 -57.00   0.00  234
 10  ω    -36.00 -10.00   0.50   21.71    --   -7.50 -77.00  60.00   52
 11  ω    -63.00  35.00   0.50   21.71    --   -7.50 -82.00 120.00  196
 12  ω    -23.00  29.00   0.50   21.71    --   -7.50 -77.00 150.00  104
 13  ω    -63.00  26.00   0.50   21.71    --   -7.50 -82.00 -30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213392000
_diffrn_orient_matrix_UB_12      0.0588674000
_diffrn_orient_matrix_UB_13      0.0187286000
_diffrn_orient_matrix_UB_21      -0.0692406000
_diffrn_orient_matrix_UB_22      -0.0174558000
_diffrn_orient_matrix_UB_23      0.0100869000
_diffrn_orient_matrix_UB_31      0.0390000000
_diffrn_orient_matrix_UB_32      -0.0386971000
_diffrn_orient_matrix_UB_33      0.0287289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5206
_reflns_number_total             6097
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.060
_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)+(0.1143P)²+1.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O009-H009
 0.85 with sigma of 0.01
 O00A-H00C
 0.85 with sigma of 0.01
 C00Z-H009
 1.905587 with sigma of 0.02
 Co02-H009
 2.749374 with sigma of 0.02
 C00T-H00C
 1.878578 with sigma of 0.02
 Co02-H00C
 2.658112 with sigma of 0.02
3.a Rotating group:
 O008(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C00S(H00E,H00F), C00T(H00H,H00I), C00X(H00J,H00L), C00Y(H00M,H00N), C00Z(H00O,
 H00P), C013(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Q(H00Q), C00W(H00W), C011(H011), C012(H012), C015(H015),
 C016(H016), C017(H017), C018(H018)
3.d Idealised Me refined as rotating group:
 C014(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01A(H01L,H01M,H01N), C01B(H01O,
 H01P,H01Q), C01D(H01I,H01J,H01K)
3.e Idealised tetrahedral OH refined as rotating group:
 O00B(H00D), O00G(H00G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.70709(5) 0.42232(5) 0.27784(2) 0.02378(19) Uani 1 1 d . . . . .
Co02 Co 0.92812(6) 0.45931(5) 0.16905(2) 0.0302(2) Uani 1 1 d D . . . .
O003 O 0.8717(3) 0.3093(3) 0.23046(12) 0.0286(6) Uani 1 1 d . . . . .
O004 O 0.7527(3) 0.5687(3) 0.22329(13) 0.0289(6) Uani 1 1 d . . . . .
O005 O 0.6778(3) 0.2706(3) 0.33119(13) 0.0331(6) Uani 1 1 d . . . . .
O006 O 0.5398(3) 0.5453(3) 0.31987(14) 0.0356(6) Uani 1 1 d . . . . .
O007 O 0.9919(4) 0.6156(3) 0.11386(14) 0.0430(7) Uani 1 1 d . . . . .
O008 O 1.1006(4) 0.3188(3) 0.11887(14) 0.0427(7) Uani 1 1 d . . . . .
H00A H 1.083957 0.234545 0.121305 0.064 Uiso 1 1 d GR . . . .
H00B H 1.194646 0.301811 0.138991 0.064 Uiso 1 1 d GR . . . .
O009 O 0.7558(3) 0.4592(3) 0.08905(13) 0.0399(7) Uani 1 1 d D . . . .
H009 H 0.778(3) 0.498(4) 0.0510(9) 0.060 Uiso 1 1 d DR . . . .
O00A O 1.0931(4) 0.4710(4) 0.24558(14) 0.0458(8) Uani 1 1 d D . . . .
H00C H 1.163(4) 0.510(5) 0.2337(13) 0.069 Uiso 1 1 d DR . . . .
O00B O 0.2874(3) 0.6281(3) 0.22202(15) 0.0447(7) Uani 1 1 d . . . . .
H00D H 0.355456 0.613883 0.250985 0.067 Uiso 1 1 calc GR . . . .
N00C N 0.5626(4) 0.4199(3) 0.21004(15) 0.0281(7) Uani 1 1 d . . . . .
N00D N 0.8591(4) 0.4193(3) 0.34338(15) 0.0299(7) Uani 1 1 d . . . . .
O00E O 0.7116(4) 0.0518(3) 0.40714(15) 0.0521(8) Uani 1 1 d . . . . .
O00F O 0.8644(4) 0.6357(4) 0.01685(14) 0.0532(8) Uani 1 1 d . . . . .
O00G O 0.9649(4) 0.1790(4) 0.43140(15) 0.0579(9) Uani 1 1 d . . . . .
H00G H 0.893058 0.179347 0.406028 0.087 Uiso 1 1 calc GR . . . .
C00H C 0.6004(4) 0.1873(4) 0.31168(19) 0.0309(8) Uani 1 1 d . . . . .
O00I O 0.2815(4) 0.6906(4) 0.36689(19) 0.0677(10) Uani 1 1 d . . . . .
C00J C 0.5069(4) 0.2072(4) 0.2530(2) 0.0326(8) Uani 1 1 d . . . . .
C00K C 0.4899(4) 0.3261(4) 0.20644(19) 0.0325(8) Uani 1 1 d . . . . .
H00K H 0.420515 0.336069 0.170768 0.039 Uiso 1 1 calc R . . . .
C00L C 1.0128(5) 0.3244(4) 0.33224(18) 0.0329(8) Uani 1 1 d . . . . .
O00M O 1.1280(5) 0.0404(4) 0.1406(2) 0.0756(11) Uani 1 1 d . . . . .
C00N C 0.5478(5) 0.5879(4) 0.3807(2) 0.0379(10) Uani 1 1 d . . . . .
C00O C 0.6851(5) 0.5589(4) 0.41986(19) 0.0387(10) Uani 1 1 d . . . . .
C00P C 0.5312(4) 0.5408(4) 0.16075(19) 0.0327(8) Uani 1 1 d . . . . .
C00Q C 0.8293(5) 0.4783(4) 0.39959(19) 0.0372(9) Uani 1 1 d . . . . .
H00Q H 0.911924 0.465956 0.429504 0.045 Uiso 1 1 calc R . . . .
C00R C 0.6094(5) 0.0657(4) 0.3534(2) 0.0372(9) Uani 1 1 d . . . . .
C00S C 0.9864(4) 0.2342(4) 0.27660(18) 0.0314(8) Uani 1 1 d . . . . .
H00E H 1.082816 0.200088 0.252931 0.038 Uiso 1 1 calc R . . . .
H00F H 0.954528 0.156154 0.296951 0.038 Uiso 1 1 calc R . . . .
C00T C 1.1296(5) 0.4048(4) 0.31112(19) 0.0367(9) Uani 1 1 d D . . . .
H00H H 1.128636 0.472591 0.343187 0.044 Uiso 1 1 calc R . . . .
H00I H 1.232987 0.343236 0.311156 0.044 Uiso 1 1 calc R . . . .
N00U N 0.9236(5) -0.0369(5) 0.1778(2) 0.0606(11) Uani 1 1 d . . . . .
C00V C 0.9598(5) 0.6671(4) 0.0547(2) 0.0398(10) Uani 1 1 d . . . . .
C00W C 0.4248(5) 0.1095(4) 0.2398(2) 0.0437(10) Uani 1 1 d . . . . .
H00W H 0.363277 0.122993 0.201253 0.052 Uiso 1 1 calc R . . . .
C00X C 0.3575(5) 0.6105(5) 0.1568(2) 0.0424(10) Uani 1 1 d . . . . .
H00J H 0.341585 0.699278 0.132359 0.051 Uiso 1 1 calc R . . . .
H00L H 0.306330 0.555946 0.131673 0.051 Uiso 1 1 calc R . . . .
C00Y C 0.6173(4) 0.6402(4) 0.1869(2) 0.0333(8) Uani 1 1 d . . . . .
H00M H 0.645393 0.694615 0.149158 0.040 Uiso 1 1 calc R . . . .
H00N H 0.549139 0.701891 0.215932 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.5903(5) 0.4982(5) 0.09091(19) 0.0385(9) Uani 1 1 d D . . . .
H00O H 0.551175 0.421984 0.079336 0.046 Uiso 1 1 calc R . . . .
H00P H 0.551023 0.573792 0.057680 0.046 Uiso 1 1 calc R . . . .
C010 C 0.4090(6) 0.6666(5) 0.4089(2) 0.0463(11) Uani 1 1 d . . . . .
C011 C 0.5280(6) -0.0259(5) 0.3401(3) 0.0500(11) Uani 1 1 d . . . . .
H011 H 0.534865 -0.103053 0.369296 0.060 Uiso 1 1 calc R . . . .
C012 C 0.4338(6) -0.0036(4) 0.2824(3) 0.0504(12) Uani 1 1 d . . . . .
H012 H 0.377771 -0.065774 0.273163 0.060 Uiso 1 1 calc R . . . .
C013 C 1.0762(5) 0.2303(5) 0.3957(2) 0.0417(10) Uani 1 1 d . . . . .
H01A H 1.158483 0.153858 0.382268 0.050 Uiso 1 1 calc R . . . .
H01B H 1.121489 0.281087 0.425595 0.050 Uiso 1 1 calc R . . . .
C014 C 1.0423(7) 0.7700(5) 0.0280(2) 0.0560(13) Uani 1 1 d . . . . .
H01C H 0.968195 0.850126 0.009184 0.084 Uiso 1 1 calc GR . . . .
H01D H 1.113625 0.731597 -0.006293 0.084 Uiso 1 1 calc GR . . . .
H01E H 1.098349 0.794303 0.063999 0.084 Uiso 1 1 calc GR . . . .
C015 C 0.6755(7) 0.6046(5) 0.4863(2) 0.0543(13) Uani 1 1 d . . . . .
H015 H 0.764774 0.583529 0.512891 0.065 Uiso 1 1 calc R . . . .
C016 C 0.4063(7) 0.7091(5) 0.4724(3) 0.0574(14) Uani 1 1 d . . . . .
H016 H 0.313493 0.759859 0.489510 0.069 Uiso 1 1 calc R . . . .
C017 C 0.5403(7) 0.6777(5) 0.5121(3) 0.0613(14) Uani 1 1 d . . . . .
H017 H 0.537096 0.706349 0.555570 0.074 Uiso 1 1 calc R . . . .
C018 C 1.0703(7) -0.0376(6) 0.1763(3) 0.0620(14) Uani 1 1 d . . . . .
H018 H 1.137187 -0.102936 0.204810 0.074 Uiso 1 1 calc R . . . .
C019 C 0.7350(8) -0.0664(6) 0.4523(3) 0.0747(17) Uani 1 1 d . . . . .
H01F H 0.780624 -0.146224 0.428693 0.112 Uiso 1 1 calc GR . . . .
H01G H 0.637239 -0.073191 0.470727 0.112 Uiso 1 1 calc GR . . . .
H01H H 0.803166 -0.059865 0.488213 0.112 Uiso 1 1 calc GR . . . .
C01A C 0.8663(11) -0.1336(8) 0.2211(4) 0.110(3) Uani 1 1 d . . . . .
H01L H 0.952268 -0.199910 0.242652 0.165 Uiso 1 1 calc GR . . . .
H01M H 0.808719 -0.179218 0.194656 0.165 Uiso 1 1 calc GR . . . .
H01N H 0.800042 -0.085878 0.254797 0.165 Uiso 1 1 calc GR . . . .
C01B C 0.8135(8) 0.0637(9) 0.1355(4) 0.096(2) Uani 1 1 d . . . . .
H01O H 0.867034 0.096922 0.098612 0.144 Uiso 1 1 calc GR . . . .
H01P H 0.762536 0.138571 0.161487 0.144 Uiso 1 1 calc GR . . . .
H01Q H 0.737797 0.022526 0.118357 0.144 Uiso 1 1 calc GR . . . .
C01D C 0.1393(8) 0.7714(9) 0.3913(4) 0.109(3) Uani 1 1 d . . . . .
H01I H 0.063736 0.794558 0.355486 0.164 Uiso 1 1 calc GR . . . .
H01J H 0.155478 0.853647 0.407295 0.164 Uiso 1 1 calc GR . . . .
H01K H 0.102681 0.720574 0.427498 0.164 Uiso 1 1 calc GR . . . .
O1 O 0.500000 0.000000 0.000000 0.162(4) Uiso 1 2 d S T P . .
O0AA O 0.487(2) 0.1912(18) 0.0245(9) 0.314(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 Co02 2.9820(6) . ?
Co01 O003 1.900(3) . ?
Co01 O004 1.904(3) . ?
Co01 O005 1.880(3) . ?
Co01 O006 1.907(3) . ?
Co01 N00C 1.883(3) . ?
Co01 N00D 1.886(3) . ?
Co02 O003 2.045(3) . ?
Co02 O004 2.019(3) . ?
Co02 O007 2.062(3) . ?
Co02 O008 2.104(3) . ?
Co02 O009 2.226(3) . ?
Co02 O00A 2.161(3) . ?
O003 C00S 1.409(4) . ?
O004 C00Y 1.413(5) . ?
O005 C00H 1.305(5) . ?
O006 C00N 1.323(5) . ?
O007 C00V 1.258(5) . ?
O008 H00A 0.9029 . ?
O008 H00B 0.9044 . ?
O009 H009 0.871(10) . ?
O009 C00Z 1.428(5) . ?
O00A H00C 0.851(9) . ?
O00A C00T 1.424(5) . ?
O00B H00D 0.8200 . ?
O00B C00X 1.437(5) . ?
N00C C00K 1.290(5) . ?
N00C C00P 1.483(5) . ?
N00D C00L 1.482(5) . ?
N00D C00Q 1.298(5) . ?
O00E C00R 1.388(5) . ?
O00E C019 1.418(6) . ?
O00F C00V 1.258(5) . ?
O00G H00G 0.8200 . ?
O00G C013 1.402(5) . ?
C00H C00J 1.415(6) . ?
C00H C00R 1.422(5) . ?
O00I C010 1.379(6) . ?
O00I C01D 1.421(7) . ?
C00J C00K 1.444(6) . ?
C00J C00W 1.418(6) . ?
C00K H00K 0.9300 . ?
C00L C00S 1.544(5) . ?
C00L C00T 1.521(6) . ?
C00L C013 1.545(5) . ?
O00M C018 1.233(7) . ?
C00N C00O 1.413(6) . ?
C00N C010 1.421(6) . ?
C00O C00Q 1.406(6) . ?
C00O C015 1.427(6) . ?
C00P C00X 1.528(5) . ?
C00P C00Y 1.539(5) . ?
C00P C00Z 1.532(6) . ?
C00Q H00Q 0.9300 . ?
C00R C011 1.362(6) . ?
C00S H00E 0.9700 . ?
C00S H00F 0.9700 . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
N00U C018 1.308(7) . ?
N00U C01A 1.448(8) . ?
N00U C01B 1.445(9) . ?
C00V C014 1.493(6) . ?
C00W H00W 0.9300 . ?
C00W C012 1.362(7) . ?
C00X H00J 0.9700 . ?
C00X H00L 0.9700 . ?
C00Y H00M 0.9700 . ?
C00Y H00N 0.9700 . ?
C00Z H00O 0.9700 . ?
C00Z H00P 0.9700 . ?
C010 C016 1.362(7) . ?
C011 H011 0.9300 . ?
C011 C012 1.401(7) . ?
C012 H012 0.9300 . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C014 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C015 H015 0.9300 . ?
C015 C017 1.358(8) . ?
C016 H016 0.9300 . ?
C016 C017 1.395(8) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C01A H01L 0.9600 . ?
C01A H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01B H01O 0.9600 . ?
C01B H01P 0.9600 . ?
C01B H01Q 0.9600 . ?
C01D H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Co01 Co02 42.76(8) . . ?
O003 Co01 O004 84.74(11) . . ?
O003 Co01 O006 175.82(11) . . ?
O004 Co01 Co02 41.98(8) . . ?
O004 Co01 O006 91.48(12) . . ?
O005 Co01 Co02 134.23(9) . . ?
O005 Co01 O003 91.49(12) . . ?
O005 Co01 O004 175.70(11) . . ?
O005 Co01 O006 92.35(12) . . ?
O005 Co01 N00C 96.48(12) . . ?
O005 Co01 N00D 83.54(12) . . ?
O006 Co01 Co02 133.42(9) . . ?
N00C Co01 Co02 88.03(9) . . ?
N00C Co01 O003 91.87(12) . . ?
N00C Co01 O004 85.74(12) . . ?
N00C Co01 O006 86.07(13) . . ?
N00C Co01 N00D 177.30(13) . . ?
N00D Co01 Co02 90.02(10) . . ?
N00D Co01 O003 85.43(12) . . ?
N00D Co01 O004 94.06(12) . . ?
N00D Co01 O006 96.62(13) . . ?
O003 Co02 Co01 39.11(7) . . ?
O003 Co02 O007 175.42(10) . . ?
O003 Co02 O008 93.14(11) . . ?
O003 Co02 O009 94.99(10) . . ?
O003 Co02 O00A 87.49(10) . . ?
O004 Co02 Co01 39.10(7) . . ?
O004 Co02 O003 78.21(11) . . ?
O004 Co02 O007 100.21(12) . . ?
O004 Co02 O008 171.17(11) . . ?
O004 Co02 O009 88.36(11) . . ?
O004 Co02 O00A 90.43(12) . . ?
O007 Co02 Co01 139.18(9) . . ?
O007 Co02 O008 88.55(12) . . ?
O007 Co02 O009 89.25(11) . . ?
O007 Co02 O00A 88.23(11) . . ?
O008 Co02 Co01 132.21(9) . . ?
O008 Co02 O009 90.66(12) . . ?
O008 Co02 O00A 90.96(13) . . ?
O009 Co02 Co01 91.86(7) . . ?
O00A Co02 Co01 88.95(8) . . ?
O00A Co02 O009 176.96(12) . . ?
Co01 O003 Co02 98.13(12) . . ?
C00S O003 Co01 109.6(2) . . ?
C00S O003 Co02 116.8(2) . . ?
Co01 O004 Co02 98.92(12) . . ?
C00Y O004 Co01 108.6(2) . . ?
C00Y O004 Co02 116.4(2) . . ?
C00H O005 Co01 124.2(2) . . ?
C00N O006 Co01 124.1(3) . . ?
C00V O007 Co02 132.1(3) . . ?
Co02 O008 H00A 112.1 . . ?
Co02 O008 H00B 112.5 . . ?
H00A O008 H00B 101.6 . . ?
Co02 O009 H009 111.6(15) . . ?
C00Z O009 Co02 129.9(2) . . ?
C00Z O009 H009 103.9(15) . . ?
Co02 O00A H00C 116.9(14) . . ?
C00T O00A Co02 133.1(2) . . ?
C00T O00A H00C 108.8(14) . . ?
C00X O00B H00D 109.5 . . ?
C00K N00C Co01 124.8(3) . . ?
C00K N00C C00P 121.0(3) . . ?
C00P N00C Co01 114.2(2) . . ?
C00L N00D Co01 115.0(2) . . ?
C00Q N00D Co01 123.8(3) . . ?
C00Q N00D C00L 120.5(3) . . ?
C00R O00E C019 118.5(4) . . ?
C013 O00G H00G 109.5 . . ?
O005 C00H C00J 126.0(3) . . ?
O005 C00H C00R 117.2(3) . . ?
C00J C00H C00R 116.8(3) . . ?
C010 O00I C01D 116.7(5) . . ?
C00H C00J C00K 121.8(3) . . ?
C00H C00J C00W 119.5(4) . . ?
C00W C00J C00K 118.7(4) . . ?
N00C C00K C00J 125.7(3) . . ?
N00C C00K H00K 117.2 . . ?
C00J C00K H00K 117.2 . . ?
N00D C00L C00S 105.4(3) . . ?
N00D C00L C00T 110.1(3) . . ?
N00D C00L C013 112.6(3) . . ?
C00S C00L C013 108.3(3) . . ?
C00T C00L C00S 111.9(3) . . ?
C00T C00L C013 108.4(3) . . ?
O006 C00N C00O 124.2(4) . . ?
O006 C00N C010 117.9(4) . . ?
C00O C00N C010 117.8(4) . . ?
C00N C00O C015 118.4(4) . . ?
C00Q C00O C00N 124.1(4) . . ?
C00Q C00O C015 117.3(4) . . ?
N00C C00P C00X 110.4(3) . . ?
N00C C00P C00Y 106.5(3) . . ?
N00C C00P C00Z 110.4(3) . . ?
C00X C00P C00Y 109.3(3) . . ?
C00X C00P C00Z 109.6(3) . . ?
C00Z C00P C00Y 110.6(3) . . ?
N00D C00Q C00O 126.7(4) . . ?
N00D C00Q H00Q 116.7 . . ?
C00O C00Q H00Q 116.7 . . ?
O00E C00R C00H 112.2(3) . . ?
C011 C00R O00E 125.2(4) . . ?
C011 C00R C00H 122.6(4) . . ?
O003 C00S C00L 110.8(3) . . ?
O003 C00S H00E 109.5 . . ?
O003 C00S H00F 109.5 . . ?
C00L C00S H00E 109.5 . . ?
C00L C00S H00F 109.5 . . ?
H00E C00S H00F 108.1 . . ?
O00A C00T C00L 110.5(3) . . ?
O00A C00T H00H 109.6 . . ?
O00A C00T H00I 109.6 . . ?
C00L C00T H00H 109.6 . . ?
C00L C00T H00I 109.6 . . ?
H00H C00T H00I 108.1 . . ?
C018 N00U C01A 122.1(6) . . ?
C018 N00U C01B 119.6(5) . . ?
C01B N00U C01A 118.3(6) . . ?
O007 C00V O00F 123.9(4) . . ?
O007 C00V C014 117.4(4) . . ?
O00F C00V C014 118.6(4) . . ?
C00J C00W H00W 119.2 . . ?
C012 C00W C00J 121.6(4) . . ?
C012 C00W H00W 119.2 . . ?
O00B C00X C00P 112.8(3) . . ?
O00B C00X H00J 109.0 . . ?
O00B C00X H00L 109.0 . . ?
C00P C00X H00J 109.0 . . ?
C00P C00X H00L 109.0 . . ?
H00J C00X H00L 107.8 . . ?
O004 C00Y C00P 111.2(3) . . ?
O004 C00Y H00M 109.4 . . ?
O004 C00Y H00N 109.4 . . ?
C00P C00Y H00M 109.4 . . ?
C00P C00Y H00N 109.4 . . ?
H00M C00Y H00N 108.0 . . ?
O009 C00Z C00P 111.4(3) . . ?
O009 C00Z H00O 109.4 . . ?
O009 C00Z H00P 109.4 . . ?
C00P C00Z H00O 109.4 . . ?
C00P C00Z H00P 109.4 . . ?
H00O C00Z H00P 108.0 . . ?
O00I C010 C00N 113.7(4) . . ?
C016 C010 O00I 124.8(4) . . ?
C016 C010 C00N 121.4(5) . . ?
C00R C011 H011 120.0 . . ?
C00R C011 C012 119.9(4) . . ?
C012 C011 H011 120.0 . . ?
C00W C012 C011 119.6(4) . . ?
C00W C012 H012 120.2 . . ?
C011 C012 H012 120.2 . . ?
O00G C013 C00L 114.4(3) . . ?
O00G C013 H01A 108.7 . . ?
O00G C013 H01B 108.7 . . ?
C00L C013 H01A 108.7 . . ?
C00L C013 H01B 108.7 . . ?
H01A C013 H01B 107.6 . . ?
C00V C014 H01C 109.5 . . ?
C00V C014 H01D 109.5 . . ?
C00V C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00O C015 H015 118.9 . . ?
C017 C015 C00O 122.2(5) . . ?
C017 C015 H015 118.9 . . ?
C010 C016 H016 119.4 . . ?
C010 C016 C017 121.1(5) . . ?
C017 C016 H016 119.4 . . ?
C015 C017 C016 119.0(4) . . ?
C015 C017 H017 120.5 . . ?
C016 C017 H017 120.5 . . ?
O00M C018 N00U 126.0(6) . . ?
O00M C018 H018 117.0 . . ?
N00U C018 H018 117.0 . . ?
O00E C019 H01F 109.5 . . ?
O00E C019 H01G 109.5 . . ?
O00E C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
N00U C01A H01L 109.5 . . ?
N00U C01A H01M 109.5 . . ?
N00U C01A H01N 109.5 . . ?
H01L C01A H01M 109.5 . . ?
H01L C01A H01N 109.5 . . ?
H01M C01A H01N 109.5 . . ?
N00U C01B H01O 109.5 . . ?
N00U C01B H01P 109.5 . . ?
N00U C01B H01Q 109.5 . . ?
H01O C01B H01P 109.5 . . ?
H01O C01B H01Q 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
O00I C01D H01I 109.5 . . ?
O00I C01D H01J 109.5 . . ?
O00I C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2056355'
loop_
_audit_author_name
_audit_author_address
'Atanu Dey'
;TIFR Hyderabad
India
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 Co2 N2 O13, 3(H2 O), C H4 O'
_chemical_formula_sum            'C33 H47 Co2 N2 O17'
_chemical_formula_weight         861.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8633(3)
_cell_length_b                   10.1780(3)
_cell_length_c                   19.7854(6)
_cell_angle_alpha                99.539(2)
_cell_angle_beta                 91.887(2)
_cell_angle_gamma                92.049(2)
_cell_volume                     1757.68(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18672
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34232
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.118
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  96.00   0.50   10.00    --    7.10  77.00-150.00   92
  2  ω     50.00  96.00   0.50   10.00    --    7.10  77.00 -30.00   92
  3  ω     50.00  96.00   0.50   10.00    --    7.10  77.00   0.00   92
  4  ω     50.00  96.00   0.50   10.00    --    7.10  77.00  60.00   92
  5  ω    -63.00  35.00   0.50   10.00    --   -7.50 -82.00  60.00  196
  6  ω    -63.00  35.00   0.50   10.00    --   -7.50 -82.00 -90.00  196
  7  ω    -48.00  81.00   0.50   10.00    --   -7.50  38.00 150.00  258
  8  ω    -63.00   9.00   0.50   10.00    --   -7.50 -82.00-150.00  144
  9  ω    -53.00  29.00   0.50   10.00    --   -7.50 -38.00-120.00  164
 10  ω    -62.00  35.00   0.50   10.00    --   -7.50 -82.00 120.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170308000
_diffrn_orient_matrix_UB_12      -0.0668133000
_diffrn_orient_matrix_UB_13      -0.0159369000
_diffrn_orient_matrix_UB_21      0.0037930000
_diffrn_orient_matrix_UB_22      0.0195717000
_diffrn_orient_matrix_UB_23      -0.0327015000
_diffrn_orient_matrix_UB_31      0.0782175000
_diffrn_orient_matrix_UB_32      -0.0124660000
_diffrn_orient_matrix_UB_33      -0.0004144000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5680
_reflns_number_total             6186
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+3.4539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O009-H009
 0.85 with sigma of 0.01
 O00B-H00B
 0.85 with sigma of 0.01
 C00Q-H009
 1.887376 with sigma of 0.02
 Co02-H009
 2.69734 with sigma of 0.02
 C010-H00B
 1.895893 with sigma of 0.02
 Co02-H00B
 2.738534 with sigma of 0.02
3.a Free rotating group:
 O00E(H00J,H00K), O00J(H00L,H00N), O01H(H01W,H01X)
3.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00E), C00Q(H00F,H00G), C00X(H00H,H00I), C010(H01A,H01B), C014(H01F,
 H01G), C015(H01H,H01I)
3.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00U(H00U), C00W(H00W), C00Y(H00Y), C011(H011),
 C016(H016), C018(H018), C019(H019), C01A(H01J), C01B(H01K), C01D(H01L)
3.d Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C01E(H01M,H01N,H01O), C01F(H01P,H01Q,H01R), C01I(H01T,
 H01U,H01V)
3.e Idealised tetrahedral OH refined as rotating group:
 O00C(H00C), O00D(H00D), O01G(H01S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.39279(4) 0.86527(3) 0.73668(2) 0.01332(12) Uani 1 1 d . . . . .
Co02 Co 0.15226(4) 0.65113(4) 0.72543(2) 0.01763(12) Uani 1 1 d D . . . .
O003 O 0.2944(2) 0.73632(19) 0.66554(10) 0.0174(4) Uani 1 1 d . . . . .
O004 O 0.4766(2) 0.98999(18) 0.81077(9) 0.0160(4) Uani 1 1 d . . . . .
O005 O 0.2597(2) 0.79529(18) 0.79715(9) 0.0147(4) Uani 1 1 d . . . . .
O006 O 0.5252(2) 0.9240(2) 0.67344(10) 0.0224(4) Uani 1 1 d . . . . .
O007 O 0.5124(2) 1.1613(2) 0.92110(10) 0.0225(4) Uani 1 1 d . . . . .
O008 O 0.0211(2) 0.5770(2) 0.79097(11) 0.0237(5) Uani 1 1 d . . . . .
O009 O -0.0110(2) 0.8012(2) 0.70980(11) 0.0235(5) Uani 1 1 d D . . . .
H009 H -0.090(2) 0.7749(19) 0.6854(16) 0.035 Uiso 1 1 d DR . . . .
O00A O 0.0577(2) 0.5093(2) 0.64741(11) 0.0254(5) Uani 1 1 d . . . . .
O00B O 0.3243(2) 0.5038(2) 0.73767(12) 0.0271(5) Uani 1 1 d D . . . .
H00B H 0.331(3) 0.481(3) 0.7779(9) 0.041 Uiso 1 1 d DR . . . .
O00C O 0.7383(2) 0.7182(2) 0.63310(11) 0.0306(5) Uani 1 1 d . . . . .
H00C H 0.677302 0.777300 0.639227 0.046 Uiso 1 1 calc GR . . . .
O00D O 0.2395(3) 1.1960(2) 0.84689(13) 0.0328(5) Uani 1 1 d . . . . .
H00D H 0.305781 1.141481 0.845211 0.049 Uiso 1 1 calc GR . . . .
O00E O 0.2007(3) 0.6637(2) 0.91174(12) 0.0365(6) Uani 1 1 d . . . . .
H00J H 0.239250 0.698012 0.879465 0.055 Uiso 1 1 d G . . . .
H00K H 0.115729 0.630032 0.894894 0.055 Uiso 1 1 d G . . . .
N00F N 0.2453(2) 0.9920(2) 0.72941(11) 0.0151(5) Uani 1 1 d . . . . .
O00G O 0.7323(3) 0.9719(3) 0.59217(12) 0.0390(6) Uani 1 1 d . . . . .
O00H O -0.1065(3) 0.5175(2) 0.89841(12) 0.0329(5) Uani 1 1 d . . . . .
N00I N 0.5344(3) 0.7334(2) 0.74310(12) 0.0176(5) Uani 1 1 d . . . . .
O00J O 0.3671(3) 0.4488(3) 0.86266(15) 0.0453(7) Uani 1 1 d . . . . .
H00L H 0.303294 0.502988 0.880751 0.068 Uiso 1 1 d G . . . .
H00N H 0.321965 0.372628 0.858750 0.068 Uiso 1 1 d G . . . .
C00K C 0.6636(3) 0.8454(3) 0.84765(14) 0.0175(6) Uani 1 1 d . . . . .
C00L C 0.5784(3) 0.9613(3) 0.85503(13) 0.0153(6) Uani 1 1 d . . . . .
C00M C 0.6388(3) 0.7392(3) 0.79019(14) 0.0188(6) Uani 1 1 d . . . . .
H00M H 0.703776 0.668917 0.786851 0.023 Uiso 1 1 calc R . . . .
C00N C 0.1711(3) 0.8991(3) 0.82912(14) 0.0170(6) Uani 1 1 d . . . . .
H00A H 0.228930 0.951257 0.867427 0.020 Uiso 1 1 calc R . . . .
H00E H 0.082104 0.860744 0.846975 0.020 Uiso 1 1 calc R . . . .
C00O C 0.6061(3) 1.0568(3) 0.91636(14) 0.0177(6) Uani 1 1 d . . . . .
C00P C 0.5222(3) 0.6185(3) 0.68509(15) 0.0238(6) Uani 1 1 d . . . . .
C00Q C -0.0250(3) 0.9382(3) 0.73973(15) 0.0201(6) Uani 1 1 d D . . . .
H00F H -0.107798 0.946029 0.770829 0.024 Uiso 1 1 calc R . . . .
H00G H -0.046726 0.990410 0.704041 0.024 Uiso 1 1 calc R . . . .
C00R C 0.1219(3) 0.9910(3) 0.77871(14) 0.0171(6) Uani 1 1 d . . . . .
C00S C 0.7780(3) 0.8312(3) 0.89744(15) 0.0207(6) Uani 1 1 d . . . . .
H00S H 0.835231 0.755608 0.891620 0.025 Uiso 1 1 calc R . . . .
C00T C -0.0602(3) 0.4677(3) 0.78149(16) 0.0217(6) Uani 1 1 d . . . . .
C00U C 0.2491(3) 1.0779(3) 0.68902(14) 0.0204(6) Uani 1 1 d . . . . .
H00U H 0.169765 1.135594 0.690517 0.024 Uiso 1 1 calc R . . . .
C00V C 0.4955(3) 1.0176(3) 0.63733(14) 0.0235(7) Uani 1 1 d . . . . .
C00W C 0.8051(3) 0.9276(3) 0.95395(15) 0.0238(6) Uani 1 1 d . . . . .
H00W H 0.881385 0.917725 0.985907 0.029 Uiso 1 1 calc R . . . .
C00X C 0.4042(3) 0.6531(3) 0.63243(15) 0.0245(7) Uani 1 1 d . . . . .
H00H H 0.454395 0.698154 0.599360 0.029 Uiso 1 1 calc R . . . .
H00I H 0.354890 0.571617 0.607877 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.7187(3) 1.0408(3) 0.96386(15) 0.0228(6) Uani 1 1 d . . . . .
H00Y H 0.736993 1.105637 1.002575 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.3655(4) 1.0931(3) 0.64135(15) 0.0250(7) Uani 1 1 d . . . . .
C010 C 0.4734(4) 0.4920(3) 0.71197(17) 0.0289(7) Uani 1 1 d D . . . .
H01A H 0.474817 0.415983 0.675302 0.035 Uiso 1 1 calc R . . . .
H01B H 0.543750 0.477436 0.748334 0.035 Uiso 1 1 calc R . . . .
C011 C -0.0199(3) 0.4096(3) 0.65554(17) 0.0275(7) Uani 1 1 d . . . . .
H011 H -0.038994 0.345370 0.616656 0.033 Uiso 1 1 calc R . . . .
C012 C 0.5082(4) 1.2458(3) 0.98646(16) 0.0265(7) Uani 1 1 d . . . . .
H01C H 0.431874 1.309908 0.984751 0.040 Uiso 1 1 calc GR . . . .
H01D H 0.604728 1.291422 0.997552 0.040 Uiso 1 1 calc GR . . . .
H01E H 0.485068 1.192706 1.020900 0.040 Uiso 1 1 calc GR . . . .
C013 C -0.1385(3) 0.4305(3) 0.83803(17) 0.0258(7) Uani 1 1 d . . . . .
C014 C 0.1015(3) 1.1309(3) 0.81964(16) 0.0237(6) Uani 1 1 d . . . . .
H01F H 0.052919 1.184999 0.789957 0.028 Uiso 1 1 calc R . . . .
H01G H 0.035210 1.123635 0.857004 0.028 Uiso 1 1 calc R . . . .
C015 C 0.6733(3) 0.5990(3) 0.65068(17) 0.0300(7) Uani 1 1 d . . . . .
H01H H 0.743540 0.564408 0.681334 0.036 Uiso 1 1 calc R . . . .
H01I H 0.658826 0.532984 0.609382 0.036 Uiso 1 1 calc R . . . .
C016 C 0.3470(4) 1.1921(3) 0.59867(16) 0.0333(8) Uani 1 1 d . . . . .
H016 H 0.260788 1.241871 0.601540 0.040 Uiso 1 1 calc R . . . .
C017 C -0.0835(3) 0.3814(3) 0.71714(17) 0.0253(7) Uani 1 1 d . . . . .
C018 C -0.2367(4) 0.3213(3) 0.8301(2) 0.0329(8) Uani 1 1 d . . . . .
H018 H -0.288983 0.302339 0.867546 0.039 Uiso 1 1 calc R . . . .
C019 C 0.5855(5) 1.1421(4) 0.54966(16) 0.0415(10) Uani 1 1 d . . . . .
H019 H 0.658838 1.158496 0.519205 0.050 Uiso 1 1 calc R . . . .
C01A C 0.4550(5) 1.2141(4) 0.55365(17) 0.0451(11) Uani 1 1 d . . . . .
H01J H 0.440972 1.277756 0.525517 0.054 Uiso 1 1 calc R . . . .
C01B C -0.2595(4) 0.2379(3) 0.7665(2) 0.0367(9) Uani 1 1 d . . . . .
H01K H -0.326072 0.163962 0.761626 0.044 Uiso 1 1 calc R . . . .
C01C C 0.6072(4) 1.0464(4) 0.59058(16) 0.0342(8) Uani 1 1 d . . . . .
C01D C -0.1824(4) 0.2667(3) 0.71143(19) 0.0332(8) Uani 1 1 d . . . . .
H01L H -0.195092 0.209972 0.669486 0.040 Uiso 1 1 calc R . . . .
C01E C -0.1858(5) 0.4947(4) 0.9570(2) 0.0492(10) Uani 1 1 d . . . . .
H01M H -0.292580 0.495468 0.947229 0.074 Uiso 1 1 calc GR . . . .
H01N H -0.157523 0.563642 0.995036 0.074 Uiso 1 1 calc GR . . . .
H01O H -0.160927 0.409689 0.968228 0.074 Uiso 1 1 calc GR . . . .
C01F C 0.8508(5) 0.9941(5) 0.5473(2) 0.0544(13) Uani 1 1 d . . . . .
H01P H 0.812838 0.973890 0.500556 0.082 Uiso 1 1 calc GR . . . .
H01Q H 0.932580 0.937613 0.553842 0.082 Uiso 1 1 calc GR . . . .
H01R H 0.886267 1.085739 0.557365 0.082 Uiso 1 1 calc GR . . . .
O01G O 0.1307(7) 0.6770(4) 0.5242(2) 0.1053(17) Uani 1 1 d . . . . .
H01S H 0.057289 0.631333 0.531996 0.158 Uiso 1 1 calc GR . . . .
O01H O 0.1626(6) 0.3847(6) 0.5005(2) 0.1051(15) Uani 1 1 d . . . . .
H01W H 0.077947 0.421635 0.500753 0.158 Uiso 1 1 d G . . . .
H01X H 0.180112 0.349013 0.459586 0.158 Uiso 1 1 d G . . . .
C01I C 0.1228(8) 0.8005(7) 0.5594(3) 0.0907(19) Uani 1 1 d . . . . .
H01T H 0.135067 0.864042 0.528970 0.136 Uiso 1 1 calc GR . . . .
H01U H 0.201438 0.816054 0.594719 0.136 Uiso 1 1 calc GR . . . .
H01V H 0.026261 0.810044 0.579910 0.136 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 Co02 2.9699(5) . ?
Co01 O003 1.9208(19) . ?
Co01 O004 1.8858(19) . ?
Co01 O005 1.9095(18) . ?
Co01 O006 1.8956(19) . ?
Co01 N00F 1.888(2) . ?
Co01 N00I 1.886(2) . ?
Co02 O003 2.0256(19) . ?
Co02 O005 2.0478(19) . ?
Co02 O008 1.990(2) . ?
Co02 O009 2.193(2) . ?
Co02 O00A 2.064(2) . ?
Co02 O00B 2.212(2) . ?
O003 C00X 1.418(3) . ?
O004 C00L 1.310(3) . ?
O005 C00N 1.415(3) . ?
O006 C00V 1.311(4) . ?
O007 C00O 1.366(4) . ?
O007 C012 1.432(4) . ?
O008 C00T 1.288(4) . ?
O009 H009 0.848(9) . ?
O009 C00Q 1.433(3) . ?
O00A C011 1.241(4) . ?
O00B H00B 0.865(9) . ?
O00B C010 1.434(4) . ?
O00C H00C 0.8200 . ?
O00C C015 1.423(4) . ?
O00D H00D 0.8200 . ?
O00D C014 1.416(4) . ?
O00E H00J 0.8523 . ?
O00E H00K 0.8503 . ?
N00F C00R 1.490(3) . ?
N00F C00U 1.279(4) . ?
O00G C01C 1.369(5) . ?
O00G C01F 1.433(4) . ?
O00H C013 1.379(4) . ?
O00H C01E 1.422(4) . ?
N00I C00M 1.284(4) . ?
N00I C00P 1.495(4) . ?
O00J H00L 0.8504 . ?
O00J H00N 0.8501 . ?
C00K C00L 1.414(4) . ?
C00K C00M 1.438(4) . ?
C00K C00S 1.418(4) . ?
C00L C00O 1.432(4) . ?
C00M H00M 0.9300 . ?
C00N H00A 0.9700 . ?
C00N H00E 0.9700 . ?
C00N C00R 1.539(4) . ?
C00O C00Y 1.380(4) . ?
C00P C00X 1.543(4) . ?
C00P C010 1.526(5) . ?
C00P C015 1.527(4) . ?
C00Q H00F 0.9700 . ?
C00Q H00G 0.9700 . ?
C00Q C00R 1.525(4) . ?
C00R C014 1.537(4) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.368(4) . ?
C00T C013 1.431(4) . ?
C00T C017 1.426(4) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.442(4) . ?
C00V C00Z 1.405(5) . ?
C00V C01C 1.432(4) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.397(4) . ?
C00X H00H 0.9700 . ?
C00X H00I 0.9700 . ?
C00Y H00Y 0.9300 . ?
C00Z C016 1.428(4) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H011 0.9300 . ?
C011 C017 1.427(5) . ?
C012 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C013 C018 1.372(4) . ?
C014 H01F 0.9700 . ?
C014 H01G 0.9700 . ?
C015 H01H 0.9700 . ?
C015 H01I 0.9700 . ?
C016 H016 0.9300 . ?
C016 C01A 1.366(5) . ?
C017 C01D 1.422(4) . ?
C018 H018 0.9300 . ?
C018 C01B 1.401(5) . ?
C019 H019 0.9300 . ?
C019 C01A 1.389(6) . ?
C019 C01C 1.380(5) . ?
C01A H01J 0.9300 . ?
C01B H01K 0.9300 . ?
C01B C01D 1.370(6) . ?
C01D H01L 0.9300 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
O01G H01S 0.8200 . ?
O01G C01I 1.338(8) . ?
O01H H01W 0.8506 . ?
O01H H01X 0.8515 . ?
C01I H01T 0.9600 . ?
C01I H01U 0.9600 . ?
C01I H01V 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Co01 Co02 42.54(6) . . ?
O004 Co01 Co02 133.25(6) . . ?
O004 Co01 O003 175.56(8) . . ?
O004 Co01 O005 90.08(8) . . ?
O004 Co01 O006 92.91(8) . . ?
O004 Co01 N00F 85.75(9) . . ?
O004 Co01 N00I 95.97(9) . . ?
O005 Co01 Co02 43.16(6) . . ?
O005 Co01 O003 85.68(8) . . ?
O006 Co01 Co02 133.81(6) . . ?
O006 Co01 O003 91.37(8) . . ?
O006 Co01 O005 176.45(8) . . ?
N00F Co01 Co02 90.20(7) . . ?
N00F Co01 O003 92.63(9) . . ?
N00F Co01 O005 86.08(9) . . ?
N00F Co01 O006 96.04(9) . . ?
N00I Co01 Co02 87.64(7) . . ?
N00I Co01 O003 85.56(9) . . ?
N00I Co01 O005 92.57(9) . . ?
N00I Co01 O006 85.23(10) . . ?
N00I Co01 N00F 177.81(10) . . ?
O003 Co02 Co01 39.87(5) . . ?
O003 Co02 O005 79.49(7) . . ?
O003 Co02 O009 88.13(8) . . ?
O003 Co02 O00A 95.74(8) . . ?
O003 Co02 O00B 89.06(8) . . ?
O005 Co02 Co01 39.63(5) . . ?
O005 Co02 O009 86.91(7) . . ?
O005 Co02 O00A 175.14(8) . . ?
O005 Co02 O00B 92.78(8) . . ?
O008 Co02 Co01 135.38(6) . . ?
O008 Co02 O003 175.24(8) . . ?
O008 Co02 O005 95.78(8) . . ?
O008 Co02 O009 92.15(8) . . ?
O008 Co02 O00A 88.98(9) . . ?
O008 Co02 O00B 90.67(9) . . ?
O009 Co02 Co01 87.71(5) . . ?
O009 Co02 O00B 177.19(8) . . ?
O00A Co02 Co01 135.57(6) . . ?
O00A Co02 O009 93.91(8) . . ?
O00A Co02 O00B 86.17(8) . . ?
O00B Co02 Co01 90.26(6) . . ?
Co01 O003 Co02 97.59(8) . . ?
C00X O003 Co01 109.08(16) . . ?
C00X O003 Co02 116.20(18) . . ?
C00L O004 Co01 123.72(17) . . ?
Co01 O005 Co02 97.20(8) . . ?
C00N O005 Co01 108.92(15) . . ?
C00N O005 Co02 117.09(16) . . ?
C00V O006 Co01 124.45(19) . . ?
C00O O007 C012 117.0(2) . . ?
C00T O008 Co02 128.8(2) . . ?
Co02 O009 H009 117.5(13) . . ?
C00Q O009 Co02 133.27(17) . . ?
C00Q O009 H009 108.7(13) . . ?
C011 O00A Co02 125.2(2) . . ?
Co02 O00B H00B 115.1(14) . . ?
C010 O00B Co02 130.08(19) . . ?
C010 O00B H00B 105.1(14) . . ?
C015 O00C H00C 109.5 . . ?
C014 O00D H00D 109.5 . . ?
H00J O00E H00K 104.3 . . ?
C00R N00F Co01 114.23(17) . . ?
C00U N00F Co01 125.3(2) . . ?
C00U N00F C00R 120.4(2) . . ?
C01C O00G C01F 117.4(3) . . ?
C013 O00H C01E 117.2(3) . . ?
C00M N00I Co01 125.5(2) . . ?
C00M N00I C00P 120.3(2) . . ?
C00P N00I Co01 114.13(18) . . ?
H00L O00J H00N 104.4 . . ?
C00L C00K C00M 121.9(3) . . ?
C00L C00K C00S 120.2(3) . . ?
C00S C00K C00M 117.9(3) . . ?
O004 C00L C00K 126.1(2) . . ?
O004 C00L C00O 116.8(2) . . ?
C00K C00L C00O 117.1(2) . . ?
N00I C00M C00K 125.5(3) . . ?
N00I C00M H00M 117.3 . . ?
C00K C00M H00M 117.3 . . ?
O005 C00N H00A 109.3 . . ?
O005 C00N H00E 109.3 . . ?
O005 C00N C00R 111.6(2) . . ?
H00A C00N H00E 108.0 . . ?
C00R C00N H00A 109.3 . . ?
C00R C00N H00E 109.3 . . ?
O007 C00O C00L 113.1(2) . . ?
O007 C00O C00Y 125.6(3) . . ?
C00Y C00O C00L 121.4(3) . . ?
N00I C00P C00X 107.0(2) . . ?
N00I C00P C010 109.5(2) . . ?
N00I C00P C015 110.6(2) . . ?
C010 C00P C00X 111.1(3) . . ?
C010 C00P C015 109.8(3) . . ?
C015 C00P C00X 108.8(3) . . ?
O009 C00Q H00F 109.8 . . ?
O009 C00Q H00G 109.8 . . ?
O009 C00Q C00R 109.5(2) . . ?
H00F C00Q H00G 108.2 . . ?
C00R C00Q H00F 109.8 . . ?
C00R C00Q H00G 109.8 . . ?
N00F C00R C00N 106.3(2) . . ?
N00F C00R C00Q 109.4(2) . . ?
N00F C00R C014 111.4(2) . . ?
C00Q C00R C00N 111.1(2) . . ?
C00Q C00R C014 110.1(2) . . ?
C014 C00R C00N 108.4(2) . . ?
C00K C00S H00S 119.7 . . ?
C00W C00S C00K 120.7(3) . . ?
C00W C00S H00S 119.7 . . ?
O008 C00T C013 118.9(3) . . ?
O008 C00T C017 124.5(3) . . ?
C017 C00T C013 116.5(3) . . ?
N00F C00U H00U 117.1 . . ?
N00F C00U C00Z 125.7(3) . . ?
C00Z C00U H00U 117.1 . . ?
O006 C00V C00Z 125.7(3) . . ?
O006 C00V C01C 116.8(3) . . ?
C00Z C00V C01C 117.5(3) . . ?
C00S C00W H00W 119.9 . . ?
C00S C00W C00Y 120.3(3) . . ?
C00Y C00W H00W 119.9 . . ?
O003 C00X C00P 110.8(2) . . ?
O003 C00X H00H 109.5 . . ?
O003 C00X H00I 109.5 . . ?
C00P C00X H00H 109.5 . . ?
C00P C00X H00I 109.5 . . ?
H00H C00X H00I 108.1 . . ?
C00O C00Y C00W 120.2(3) . . ?
C00O C00Y H00Y 119.9 . . ?
C00W C00Y H00Y 119.9 . . ?
C00V C00Z C00U 122.5(3) . . ?
C00V C00Z C016 120.0(3) . . ?
C016 C00Z C00U 117.5(3) . . ?
O00B C010 C00P 110.3(2) . . ?
O00B C010 H01A 109.6 . . ?
O00B C010 H01B 109.6 . . ?
C00P C010 H01A 109.6 . . ?
C00P C010 H01B 109.6 . . ?
H01A C010 H01B 108.1 . . ?
O00A C011 H011 116.0 . . ?
O00A C011 C017 128.0(3) . . ?
C017 C011 H011 116.0 . . ?
O007 C012 H01C 109.5 . . ?
O007 C012 H01D 109.5 . . ?
O007 C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
O00H C013 C00T 112.6(3) . . ?
C018 C013 O00H 125.6(3) . . ?
C018 C013 C00T 121.8(3) . . ?
O00D C014 C00R 113.1(2) . . ?
O00D C014 H01F 109.0 . . ?
O00D C014 H01G 109.0 . . ?
C00R C014 H01F 109.0 . . ?
C00R C014 H01G 109.0 . . ?
H01F C014 H01G 107.8 . . ?
O00C C015 C00P 113.5(3) . . ?
O00C C015 H01H 108.9 . . ?
O00C C015 H01I 108.9 . . ?
C00P C015 H01H 108.9 . . ?
C00P C015 H01I 108.9 . . ?
H01H C015 H01I 107.7 . . ?
C00Z C016 H016 119.7 . . ?
C01A C016 C00Z 120.5(4) . . ?
C01A C016 H016 119.7 . . ?
C00T C017 C011 122.8(3) . . ?
C01D C017 C00T 120.0(3) . . ?
C01D C017 C011 117.1(3) . . ?
C013 C018 H018 119.5 . . ?
C013 C018 C01B 121.1(3) . . ?
C01B C018 H018 119.5 . . ?
C01A C019 H019 119.8 . . ?
C01C C019 H019 119.8 . . ?
C01C C019 C01A 120.5(3) . . ?
C016 C01A C019 120.4(3) . . ?
C016 C01A H01J 119.8 . . ?
C019 C01A H01J 119.8 . . ?
C018 C01B H01K 120.4 . . ?
C01D C01B C018 119.2(3) . . ?
C01D C01B H01K 120.4 . . ?
O00G C01C C00V 113.4(3) . . ?
O00G C01C C019 125.5(3) . . ?
C019 C01C C00V 121.1(4) . . ?
C017 C01D H01L 119.3 . . ?
C01B C01D C017 121.4(3) . . ?
C01B C01D H01L 119.3 . . ?
O00H C01E H01M 109.5 . . ?
O00H C01E H01N 109.5 . . ?
O00H C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
O00G C01F H01P 109.5 . . ?
O00G C01F H01Q 109.5 . . ?
O00G C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C01I O01G H01S 109.5 . . ?
H01W O01H H01X 109.3 . . ?
O01G C01I H01T 109.5 . . ?
O01G C01I H01U 109.5 . . ?
O01G C01I H01V 109.5 . . ?
H01T C01I H01U 109.5 . . ?
H01T C01I H01V 109.5 . . ?
H01U C01I H01V 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.661

