# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_orepw1950
_database_code_depnum_ccdc_archive 'CCDC 1495888'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H81 Co Cr Fe O19'
_chemical_formula_sum            'C45 H84 Co Cr Fe O19'
_chemical_formula_weight         1095.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr7NiCuF20O34N2C80H180
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   18.2544(14)
_cell_length_b                   20.0328(11)
_cell_length_c                   16.9685(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6205.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25.2680
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17211
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_temperature      240.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  30.00   1.00   15.00    --  -12.00 -99.00 120.00   55
  2  ω    -30.00  49.00   1.00   15.00    --  -12.00  57.00  60.00   79
  3  ω    -45.00  44.00   1.00   15.00    --  -12.00  77.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057715000
_diffrn_orient_matrix_UB_12      -0.0348072000
_diffrn_orient_matrix_UB_13      0.0044883000
_diffrn_orient_matrix_UB_21      -0.0367125000
_diffrn_orient_matrix_UB_22      -0.0061012000
_diffrn_orient_matrix_UB_23      -0.0116462000
_diffrn_orient_matrix_UB_31      0.0113239000
_diffrn_orient_matrix_UB_32      -0.0021446000
_diffrn_orient_matrix_UB_33      -0.0399055000
_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                2439
_reflns_number_total             3371
_reflns_odcompleteness_completeness 99.57
_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 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_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         0.697
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1207P)²+10.6540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr02, Fe02, Co02}
{Cr01, Fe01, Co01}
3. Restrained distances
 C16-C17
 2.4 with sigma of 0.02
 C30-C27 = C28-C27 = C29-C27
 1.54 with sigma of 0.02
 C29-C30
 2.4 with sigma of 0.002
 C30-C28
 2.4 with sigma of 0.002
 C28-C29
 2.4 with sigma of 0.002
 C11-C9
 2.4 with sigma of 0.02
 C9-C10
 2.4 with sigma of 0.02
 C10-C11
 2.4 with sigma of 0.02
 C17-C15
 1.54 with sigma of 0.02
 C16-C15
 1.54 with sigma of 0.02
 C14_$2-C15
 1.54 with sigma of 0.02
 C8-C6 \\sim C10-C4 \\sim C7-C8 \\sim C9-C4 \\sim C11-C4 \\sim C8-C5 \\sim
C4-C3 \\sim C8-C3
 with sigma of 0.002
 O13_$1-C14_$2 \\sim O13_$2-C14_$2
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C22 \\sim C21 \\sim C20: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C16 \\sim C15 \\sim C17: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C27 \\sim C29 \\sim C30 \\sim C28: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cr02) = Uanis(Fe02) = Uanis(Co02)
Uanis(Cr01) = Uanis(Fe01) = Uanis(Co01)
5. Rigid body (RIGU) restrains
 C9, C11, C10, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C7, C6, C5, C8, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C24, O23, O26, C29, C27, C30, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O12, C14, O13, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C20, C21, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C21, C19, O18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=1-FVAR(1)
 Sof(C4)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Fixed Sof: Co02(0.16667) Co01(0.08333) Fe02(0.16667) Fe01(0.08333)
 Cr02(0.16667) Cr01(0.08333) H21A(0.5) H21B(0.5) H21C(0.5) C14(0.25) C24(0.5)
 C17(0.25) H17A(0.25) H17B(0.25) H17C(0.25) O25(0.25) O13(0.25) O26(0.25)
 C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
7.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C29(H29A,
 H29B,H29C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C6(H6A,
 H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co02 Co 0.5000 0.76086(4) 0.34568(4) 0.0472(3) Uani 0.3333 2 d S T P A 1
Co01 Co 0.5000 0.61908(5) 0.2500 0.0442(3) Uani 0.3333 4 d S T P A 1
Fe02 Fe 0.5000 0.76086(4) 0.34568(4) 0.0472(3) Uani 0.3333 2 d S T P A 2
Fe01 Fe 0.5000 0.61908(5) 0.2500 0.0442(3) Uani 0.3333 4 d S T P A 2
Cr02 Cr 0.5000 0.76086(4) 0.34568(4) 0.0472(3) Uani 0.3333 2 d S T P A 3
Cr01 Cr 0.5000 0.61908(5) 0.2500 0.0442(3) Uani 0.3333 4 d S T P A 3
O31 O 0.5000 0.7135(2) 0.2500 0.0374(10) Uani 1 4 d S T P . .
O18 O 0.57822(19) 0.82724(16) 0.31505(19) 0.0732(9) Uani 1 1 d . U . . .
O12 O 0.5000 0.5142(3) 0.2500 0.0690(16) Uani 1 4 d S TU P . .
O1 O 0.42048(19) 0.61013(15) 0.3312(2) 0.0735(9) Uani 1 1 d . . . . .
O2 O 0.42086(19) 0.70561(17) 0.39589(19) 0.0773(10) Uani 1 1 d . . . . .
O23 O 0.5000 0.8132(2) 0.4544(3) 0.0890(17) Uani 1 2 d S TU P . .
C19 C 0.6023(3) 0.8464(3) 0.2500 0.0580(14) Uani 1 2 d S TU P A .
C3 C 0.3942(3) 0.6509(2) 0.3797(3) 0.0685(12) Uani 1 1 d D U . . .
C20 C 0.6638(5) 0.8965(4) 0.2500 0.102(2) Uani 1 2 d S TU P . .
C4 C 0.3274(4) 0.6303(5) 0.4268(6) 0.115(5) Uani 0.541(17) 1 d D U . B 1
C27 C 0.5000 0.8633(6) 0.5771(6) 0.150(4) Uani 1 2 d DS TU P . .
C11 C 0.2843(10) 0.5739(8) 0.3894(13) 0.138(7) Uani 0.541(17) 1 d D U . B 1
H11A H 0.2425 0.5631 0.4223 0.208 Uiso 0.541(17) 1 calc R . . B 1
H11B H 0.2674 0.5876 0.3377 0.208 Uiso 0.541(17) 1 calc R . . B 1
H11C H 0.3155 0.5349 0.3843 0.208 Uiso 0.541(17) 1 calc R . . B 1
C15 C 0.5000 0.3997(7) 0.2500 0.157(6) Uani 1 4 d DS TU P . .
C22 C 0.7047(5) 0.8966(5) 0.3215(5) 0.160(3) Uani 1 1 d . U . . .
H22A H 0.6713 0.8965 0.3660 0.240 Uiso 1 1 calc R . . . .
H22B H 0.7354 0.8571 0.3237 0.240 Uiso 1 1 calc R . . . .
H22C H 0.7352 0.9362 0.3237 0.240 Uiso 1 1 calc R . . . .
C21 C 0.6267(7) 0.9650(5) 0.2500 0.151(4) Uani 1 2 d S TU P A .
H21A H 0.5971 0.9697 0.2972 0.226 Uiso 0.5 1 calc R . . C -1
H21B H 0.6637 0.9997 0.2490 0.226 Uiso 0.5 1 calc R . . C -1
H21C H 0.5956 0.9690 0.2039 0.226 Uiso 0.5 1 calc R . . C -1
C14 C 0.4707(9) 0.4710(7) 0.25000(6) 0.109(5) Uani 0.25 1 d DS TU P A -1
C24 C 0.5258(7) 0.8311(8) 0.5019(8) 0.122(5) Uani 0.5 1 d . U . A -1
C10 C 0.2766(8) 0.6889(6) 0.4411(15) 0.150(7) Uani 0.541(17) 1 d D U . B 1
H10A H 0.3039 0.7251 0.4651 0.225 Uiso 0.541(17) 1 calc R . . B 1
H10B H 0.2562 0.7037 0.3913 0.225 Uiso 0.541(17) 1 calc R . . B 1
H10C H 0.2373 0.6753 0.4760 0.225 Uiso 0.541(17) 1 calc R . . B 1
C9 C 0.3565(11) 0.6133(11) 0.5081(8) 0.167(7) Uani 0.541(17) 1 d D U . B 1
H9A H 0.3834 0.6512 0.5289 0.251 Uiso 0.541(17) 1 calc R . . B 1
H9B H 0.3159 0.6030 0.5429 0.251 Uiso 0.541(17) 1 calc R . . B 1
H9C H 0.3888 0.5750 0.5046 0.251 Uiso 0.541(17) 1 calc R . . B 1
C17 C 0.4301(11) 0.3589(12) 0.242(3) 0.160(7) Uani 0.25 1 d D U . A -1
H17A H 0.3976 0.3688 0.2858 0.240 Uiso 0.25 1 calc R . . A -1
H17B H 0.4059 0.3700 0.1929 0.240 Uiso 0.25 1 calc R . . A -1
H17C H 0.4421 0.3117 0.2424 0.240 Uiso 0.25 1 calc R . . A -1
O25 O 0.5931(11) 0.8651(13) 0.4661(10) 0.138(9) Uani 0.25 1 d . U . A 2
O13 O 0.4037(10) 0.4803(7) 0.2092(15) 0.148(11) Uani 0.25 1 d D U . A -1
O26 O 0.5782(14) 0.7809(12) 0.5233(12) 0.173(12) Uani 0.25 1 d . U . A 1
C30 C 0.5507(8) 0.9230(7) 0.5624(10) 0.173(5) Uani 0.5 1 d D U . A -1
H30A H 0.5923 0.9089 0.5311 0.259 Uiso 0.5 1 calc R . . A -1
H30B H 0.5240 0.9576 0.5345 0.259 Uiso 0.5 1 calc R . . A -1
H30C H 0.5677 0.9405 0.6125 0.259 Uiso 0.5 1 calc R . . A -1
C29 C 0.5489(8) 0.8178(8) 0.6299(10) 0.177(5) Uani 0.5 1 d D U . A -1
H29A H 0.5910 0.8028 0.5999 0.266 Uiso 0.5 1 calc R . . A -1
H29B H 0.5654 0.8428 0.6755 0.266 Uiso 0.5 1 calc R . . A -1
H29C H 0.5207 0.7794 0.6472 0.266 Uiso 0.5 1 calc R . . A -1
C16 C 0.5459(10) 0.3802(9) 0.1791(11) 0.188(7) Uani 0.5 1 d D U . A -1
H16A H 0.5918 0.4046 0.1802 0.281 Uiso 0.5 1 calc R . . A -1
H16B H 0.5557 0.3327 0.1807 0.281 Uiso 0.5 1 calc R . . A -1
H16C H 0.5195 0.3910 0.1312 0.281 Uiso 0.5 1 calc R . . A -1
C28 C 0.4396(7) 0.8841(9) 0.6226(11) 0.184(5) Uani 0.5 1 d D U . A -1
H28A H 0.4569 0.9039 0.6713 0.276 Uiso 0.5 1 calc R . . A -1
H28B H 0.4114 0.9167 0.5933 0.276 Uiso 0.5 1 calc R . . A -1
H28C H 0.4089 0.8458 0.6346 0.276 Uiso 0.5 1 calc R . . A -1
C7 C 0.3145(13) 0.6552(13) 0.4958(11) 0.154(8) Uani 0.459(17) 1 d D U . B 2
H7A H 0.3479 0.6277 0.5260 0.231 Uiso 0.459(17) 1 calc R . . B 2
H7B H 0.3283 0.7017 0.5011 0.231 Uiso 0.459(17) 1 calc R . . B 2
H7C H 0.2650 0.6491 0.5153 0.231 Uiso 0.459(17) 1 calc R . . B 2
C6 C 0.2638(10) 0.6813(13) 0.3692(18) 0.175(9) Uani 0.459(17) 1 d D U . B 2
H6A H 0.2797 0.7272 0.3754 0.263 Uiso 0.459(17) 1 calc R . . B 2
H6B H 0.2615 0.6704 0.3135 0.263 Uiso 0.459(17) 1 calc R . . B 2
H6C H 0.2158 0.6758 0.3926 0.263 Uiso 0.459(17) 1 calc R . . B 2
C5 C 0.3104(13) 0.5598(7) 0.4118(18) 0.136(8) Uani 0.459(17) 1 d D U . B 2
H5A H 0.3511 0.5408 0.4409 0.204 Uiso 0.459(17) 1 calc R . . B 2
H5B H 0.2647 0.5479 0.4375 0.204 Uiso 0.459(17) 1 calc R . . B 2
H5C H 0.3104 0.5425 0.3584 0.204 Uiso 0.459(17) 1 calc R . . B 2
C8 C 0.3179(5) 0.6351(7) 0.4097(9) 0.113(5) Uani 0.459(17) 1 d D U . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co02 O31 1.880(2) . ?
Co02 O18 2.019(3) . ?
Co02 O18 2.019(3) 12_655 ?
Co02 O2 2.009(3) 12_655 ?
Co02 O2 2.009(3) . ?
Co02 O23 2.121(5) . ?
Co01 O31 1.892(5) . ?
Co01 O12 2.100(6) . ?
Co01 O1 2.009(3) . ?
Co01 O1 2.009(3) 12_655 ?
Co01 O1 2.009(3) 3_655 ?
Co01 O1 2.009(3) 10_556 ?
Fe02 O31 1.880(2) . ?
Fe02 O18 2.019(3) 12_655 ?
Fe02 O18 2.019(3) . ?
Fe02 O2 2.009(3) . ?
Fe02 O2 2.009(3) 12_655 ?
Fe02 O23 2.121(5) . ?
Fe01 O31 1.892(5) . ?
Fe01 O12 2.100(6) . ?
Fe01 O1 2.009(3) 12_655 ?
Fe01 O1 2.009(3) 3_655 ?
Fe01 O1 2.009(3) 10_556 ?
Fe01 O1 2.009(3) . ?
Cr02 O31 1.880(2) . ?
Cr02 O18 2.019(3) 12_655 ?
Cr02 O18 2.019(3) . ?
Cr02 O2 2.009(3) 12_655 ?
Cr02 O2 2.009(3) . ?
Cr02 O23 2.121(5) . ?
Cr01 O31 1.892(5) . ?
Cr01 O12 2.100(6) . ?
Cr01 O1 2.009(3) 12_655 ?
Cr01 O1 2.009(3) 3_655 ?
Cr01 O1 2.009(3) 10_556 ?
Cr01 O1 2.009(3) . ?
O31 Co02 1.880(2) 10_556 ?
O31 Fe02 1.880(2) 10_556 ?
O31 Cr02 1.880(2) 10_556 ?
O18 C19 1.249(4) . ?
O12 C14 1.018(15) 3_655 ?
O12 C14 1.018(15) . ?
O1 C3 1.254(5) . ?
O2 C3 1.231(5) . ?
O23 C24 1.001(11) . ?
C19 O18 1.249(4) 10_556 ?
C19 C20 1.506(9) . ?
C3 C4 1.516(4) . ?
C3 C8 1.516(4) . ?
C20 C22 1.425(9) 10_556 ?
C20 C22 1.425(9) . ?
C20 C21 1.530(15) . ?
C4 C11 1.515(4) . ?
C4 C10 1.516(4) . ?
C4 C9 1.516(4) . ?
C27 C24 1.505(14) . ?
C27 C30 1.533(13) . ?
C27 C29 1.559(13) . ?
C27 C28 1.410(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C15 C14 1.525(15) 3_655 ?
C15 C14 1.525(15) . ?
C15 C17 1.523(17) . ?
C15 C16 1.517(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C14 O13 1.42(2) . ?
C24 O25 1.53(2) . ?
C24 O26 1.44(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 C8 1.516(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C8 1.516(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 C8 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Co02 O18 96.32(13) . 12_655 ?
O31 Co02 O18 96.32(13) . . ?
O31 Co02 O2 95.06(12) . 12_655 ?
O31 Co02 O2 95.06(12) . . ?
O31 Co02 O23 179.33(18) . . ?
O18 Co02 O18 90.0(2) 12_655 . ?
O18 Co02 O23 84.16(13) . . ?
O18 Co02 O23 84.16(13) 12_655 . ?
O2 Co02 O18 87.91(15) . 12_655 ?
O2 Co02 O18 168.59(14) 12_655 12_655 ?
O2 Co02 O18 168.59(13) . . ?
O2 Co02 O18 87.91(15) 12_655 . ?
O2 Co02 O2 91.9(2) 12_655 . ?
O2 Co02 O23 84.47(13) . . ?
O2 Co02 O23 84.47(13) 12_655 . ?
O31 Co01 O12 180.0 . . ?
O31 Co01 O1 95.12(9) . 3_655 ?
O31 Co01 O1 95.12(9) . 10_556 ?
O31 Co01 O1 95.12(9) . 12_655 ?
O31 Co01 O1 95.12(9) . . ?
O1 Co01 O12 84.88(9) 12_655 . ?
O1 Co01 O12 84.88(9) . . ?
O1 Co01 O12 84.88(9) 3_655 . ?
O1 Co01 O12 84.88(9) 10_556 . ?
O1 Co01 O1 169.75(18) 3_655 . ?
O1 Co01 O1 86.6(2) 10_556 . ?
O1 Co01 O1 92.5(2) 12_655 . ?
O1 Co01 O1 92.5(2) 10_556 3_655 ?
O1 Co01 O1 86.6(2) 12_655 3_655 ?
O1 Co01 O1 169.75(18) 10_556 12_655 ?
O31 Fe02 O18 96.32(13) . . ?
O31 Fe02 O18 96.32(13) . 12_655 ?
O31 Fe02 O2 95.06(12) . 12_655 ?
O31 Fe02 O2 95.06(12) . . ?
O31 Fe02 O23 179.33(18) . . ?
O18 Fe02 O18 90.0(2) 12_655 . ?
O18 Fe02 O23 84.16(13) 12_655 . ?
O18 Fe02 O23 84.16(13) . . ?
O2 Fe02 O18 87.91(15) . 12_655 ?
O2 Fe02 O18 87.91(15) 12_655 . ?
O2 Fe02 O18 168.59(14) 12_655 12_655 ?
O2 Fe02 O18 168.59(13) . . ?
O2 Fe02 O2 91.9(2) 12_655 . ?
O2 Fe02 O23 84.47(13) . . ?
O2 Fe02 O23 84.47(13) 12_655 . ?
O31 Fe01 O12 180.0 . . ?
O31 Fe01 O1 95.12(9) . 10_556 ?
O31 Fe01 O1 95.12(9) . . ?
O31 Fe01 O1 95.12(9) . 12_655 ?
O31 Fe01 O1 95.12(9) . 3_655 ?
O1 Fe01 O12 84.88(9) 10_556 . ?
O1 Fe01 O12 84.88(9) . . ?
O1 Fe01 O12 84.88(9) 3_655 . ?
O1 Fe01 O12 84.88(9) 12_655 . ?
O1 Fe01 O1 169.75(18) 3_655 . ?
O1 Fe01 O1 86.6(2) 10_556 . ?
O1 Fe01 O1 169.75(18) 10_556 12_655 ?
O1 Fe01 O1 92.5(2) 10_556 3_655 ?
O1 Fe01 O1 86.6(2) 12_655 3_655 ?
O1 Fe01 O1 92.5(2) 12_655 . ?
O31 Cr02 O18 96.32(13) . 12_655 ?
O31 Cr02 O18 96.32(13) . . ?
O31 Cr02 O2 95.06(12) . . ?
O31 Cr02 O2 95.06(12) . 12_655 ?
O31 Cr02 O23 179.33(18) . . ?
O18 Cr02 O18 90.0(2) 12_655 . ?
O18 Cr02 O23 84.16(13) 12_655 . ?
O18 Cr02 O23 84.16(13) . . ?
O2 Cr02 O18 87.91(15) . 12_655 ?
O2 Cr02 O18 168.59(13) . . ?
O2 Cr02 O18 87.91(15) 12_655 . ?
O2 Cr02 O18 168.59(14) 12_655 12_655 ?
O2 Cr02 O2 91.9(2) 12_655 . ?
O2 Cr02 O23 84.47(13) 12_655 . ?
O2 Cr02 O23 84.47(13) . . ?
O31 Cr01 O12 180.0 . . ?
O31 Cr01 O1 95.12(9) . . ?
O31 Cr01 O1 95.12(9) . 12_655 ?
O31 Cr01 O1 95.12(9) . 3_655 ?
O31 Cr01 O1 95.12(9) . 10_556 ?
O1 Cr01 O12 84.88(9) 3_655 . ?
O1 Cr01 O12 84.88(9) 12_655 . ?
O1 Cr01 O12 84.88(9) 10_556 . ?
O1 Cr01 O12 84.88(9) . . ?
O1 Cr01 O1 92.5(2) 10_556 3_655 ?
O1 Cr01 O1 92.5(2) 12_655 . ?
O1 Cr01 O1 86.6(2) 12_655 3_655 ?
O1 Cr01 O1 169.75(18) 10_556 12_655 ?
O1 Cr01 O1 86.6(2) 10_556 . ?
O1 Cr01 O1 169.75(18) 3_655 . ?
Co02 O31 Co02 119.4(2) 10_556 . ?
Co02 O31 Co01 120.29(12) 10_556 . ?
Co02 O31 Co01 120.30(12) . . ?
Fe02 O31 Fe02 119.4(2) 10_556 . ?
Fe02 O31 Fe01 120.30(12) . . ?
Fe02 O31 Fe01 120.29(12) 10_556 . ?
Cr02 O31 Cr02 119.4(2) 10_556 . ?
Cr02 O31 Cr01 120.29(12) 10_556 . ?
Cr02 O31 Cr01 120.30(12) . . ?
C19 O18 Co02 132.8(3) . . ?
C19 O18 Fe02 132.8(3) . . ?
C19 O18 Cr02 132.8(3) . . ?
C14 O12 Co01 148.3(9) . . ?
C14 O12 Co01 148.3(9) 3_655 . ?
C14 O12 C14 63.4(17) . 3_655 ?
C3 O1 Co01 131.9(3) . . ?
C3 O1 Fe01 131.9(3) . . ?
C3 O1 Cr01 131.9(3) . . ?
C3 O2 Co02 132.8(3) . . ?
C3 O2 Fe02 132.8(3) . . ?
C3 O2 Cr02 132.8(3) . . ?
C24 O23 Co02 151.4(7) . . ?
O18 C19 O18 124.2(5) 10_556 . ?
O18 C19 C20 117.9(3) 10_556 . ?
O18 C19 C20 117.9(3) . . ?
O1 C3 C4 118.5(6) . . ?
O1 C3 C8 115.9(7) . . ?
O2 C3 O1 125.1(4) . . ?
O2 C3 C4 116.2(5) . . ?
O2 C3 C8 118.2(6) . . ?
C19 C20 C21 105.5(8) . . ?
C22 C20 C19 113.0(4) . . ?
C22 C20 C19 113.0(4) 10_556 . ?
C22 C20 C22 116.8(10) 10_556 . ?
C22 C20 C21 103.3(6) 10_556 . ?
C22 C20 C21 103.3(6) . . ?
C3 C4 C10 111.4(8) . . ?
C3 C4 C9 105.1(8) . . ?
C11 C4 C3 113.5(10) . . ?
C11 C4 C10 109.1(8) . . ?
C11 C4 C9 113.4(10) . . ?
C10 C4 C9 104.0(9) . . ?
C24 C27 C30 90.4(10) . . ?
C24 C27 C29 93.3(10) . . ?
C30 C27 C29 101.8(7) . . ?
C28 C27 C24 146.7(10) . . ?
C28 C27 C30 109.3(8) . . ?
C28 C27 C29 107.8(8) . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 C14 41.1(13) 3_655 . ?
C17 C15 C14 102.1(12) . . ?
C17 C15 C14 142.9(14) . 3_655 ?
C16 C15 C14 92.7(9) . 3_655 ?
C16 C15 C14 115.8(10) . . ?
C16 C15 C17 104.7(15) . . ?
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 . . ?
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 . . ?
O12 C14 C15 127.7(14) . . ?
O12 C14 O13 110.0(12) . . ?
O13 C14 C15 115.2(11) . . ?
O23 C24 C27 133.6(12) . . ?
O23 C24 O25 102.5(12) . . ?
O23 C24 O26 105.4(12) . . ?
C27 C24 O25 113.5(12) . . ?
O26 C24 C27 107.1(13) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
C3 C8 C7 107.9(10) . . ?
C6 C8 C3 108.6(10) . . ?
C6 C8 C7 104.4(15) . . ?
C6 C8 C5 123.9(16) . . ?
C5 C8 C3 107.3(11) . . ?
C5 C8 C7 103.7(15) . . ?

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
Co02 O18 C19 O18 2.3(11) . . . 10_556 ?
Co02 O18 C19 C20 -178.3(5) . . . . ?
Co02 O2 C3 O1 12.3(9) . . . . ?
Co02 O2 C3 C4 -172.1(6) . . . . ?
Co02 O23 C24 C27 -171.8(9) . . . . ?
Co02 O23 C24 O26 -39(3) . . . . ?
Co01 O12 C14 C15 180.0 . . . . ?
Co01 O12 C14 O13 31.3(12) . . . . ?
Co01 O1 C3 O2 -11.7(8) . . . . ?
Co01 O1 C3 C4 172.8(6) . . . . ?
Fe02 O18 C19 O18 2.3(11) . . . 10_556 ?
Fe02 O18 C19 C20 -178.3(5) . . . . ?
Fe02 O2 C3 O1 12.3(9) . . . . ?
Fe02 O2 C3 C8 -157.2(8) . . . . ?
Fe01 O1 C3 O2 -11.7(8) . . . . ?
Fe01 O1 C3 C8 158.0(7) . . . . ?
Cr02 O18 C19 O18 2.3(11) . . . 10_556 ?
Cr02 O18 C19 C20 -178.3(5) . . . . ?
Cr02 O2 C3 O1 12.3(9) . . . . ?
Cr01 O1 C3 O2 -11.7(8) . . . . ?
O18 Co02 O31 Co02 -45.35(11) . . . 10_556 ?
O18 Co02 O31 Co02 45.35(11) 12_655 . . 10_556 ?
O18 Co02 O31 Co01 134.65(11) . . . . ?
O18 Co02 O31 Co01 -134.65(11) 12_655 . . . ?
O18 Fe02 O31 Fe02 45.35(11) 12_655 . . 10_556 ?
O18 Fe02 O31 Fe02 -45.35(11) . . . 10_556 ?
O18 Fe02 O31 Fe01 -134.65(11) 12_655 . . . ?
O18 Fe02 O31 Fe01 134.65(11) . . . . ?
O18 Cr02 O31 Cr02 45.35(11) 12_655 . . 10_556 ?
O18 Cr02 O31 Cr02 -45.35(11) . . . 10_556 ?
O18 Cr02 O31 Cr01 -134.65(11) 12_655 . . . ?
O18 Cr02 O31 Cr01 134.65(11) . . . . ?
O18 C19 C20 C22 -22.5(12) 10_556 . . 10_556 ?
O18 C19 C20 C22 22.5(12) . . . . ?
O18 C19 C20 C22 158.1(8) . . . 10_556 ?
O18 C19 C20 C22 -158.1(8) 10_556 . . . ?
O18 C19 C20 C21 -89.7(5) . . . . ?
O18 C19 C20 C21 89.7(5) 10_556 . . . ?
O1 Co01 O31 Co02 -46.50(11) 12_655 . . . ?
O1 Co01 O31 Co02 -46.50(11) 10_556 . . 10_556 ?
O1 Co01 O31 Co02 46.50(11) . . . . ?
O1 Co01 O31 Co02 133.50(11) 12_655 . . 10_556 ?
O1 Co01 O31 Co02 133.50(11) 10_556 . . . ?
O1 Co01 O31 Co02 46.50(11) 3_655 . . 10_556 ?
O1 Co01 O31 Co02 -133.50(11) 3_655 . . . ?
O1 Co01 O31 Co02 -133.50(11) . . . 10_556 ?
O1 Fe01 O31 Fe02 46.50(11) 3_655 . . 10_556 ?
O1 Fe01 O31 Fe02 -133.50(11) 3_655 . . . ?
O1 Fe01 O31 Fe02 133.50(11) 12_655 . . 10_556 ?
O1 Fe01 O31 Fe02 -133.50(11) . . . 10_556 ?
O1 Fe01 O31 Fe02 -46.50(11) 10_556 . . 10_556 ?
O1 Fe01 O31 Fe02 133.50(11) 10_556 . . . ?
O1 Fe01 O31 Fe02 -46.50(11) 12_655 . . . ?
O1 Fe01 O31 Fe02 46.50(11) . . . . ?
O1 Cr01 O31 Cr02 -133.50(11) 3_655 . . . ?
O1 Cr01 O31 Cr02 133.50(11) 10_556 . . . ?
O1 Cr01 O31 Cr02 -46.50(11) 12_655 . . . ?
O1 Cr01 O31 Cr02 -133.50(11) . . . 10_556 ?
O1 Cr01 O31 Cr02 46.50(11) . . . . ?
O1 Cr01 O31 Cr02 -46.50(11) 10_556 . . 10_556 ?
O1 Cr01 O31 Cr02 133.50(11) 12_655 . . 10_556 ?
O1 Cr01 O31 Cr02 46.50(11) 3_655 . . 10_556 ?
O1 C3 C4 C11 -21.2(13) . . . . ?
O1 C3 C4 C10 -144.8(11) . . . . ?
O1 C3 C4 C9 103.2(11) . . . . ?
O1 C3 C8 C7 143.3(13) . . . . ?
O1 C3 C8 C6 -104.2(15) . . . . ?
O1 C3 C8 C5 32.1(18) . . . . ?
O2 Co02 O31 Co02 133.80(11) . . . 10_556 ?
O2 Co02 O31 Co02 -133.80(11) 12_655 . . 10_556 ?
O2 Co02 O31 Co01 -46.20(11) . . . . ?
O2 Co02 O31 Co01 46.20(11) 12_655 . . . ?
O2 Fe02 O31 Fe02 133.80(11) . . . 10_556 ?
O2 Fe02 O31 Fe02 -133.80(11) 12_655 . . 10_556 ?
O2 Fe02 O31 Fe01 46.20(11) 12_655 . . . ?
O2 Fe02 O31 Fe01 -46.20(11) . . . . ?
O2 Cr02 O31 Cr02 -133.80(11) 12_655 . . 10_556 ?
O2 Cr02 O31 Cr02 133.80(11) . . . 10_556 ?
O2 Cr02 O31 Cr01 46.20(11) 12_655 . . . ?
O2 Cr02 O31 Cr01 -46.20(11) . . . . ?
O2 C3 C4 C11 162.9(10) . . . . ?
O2 C3 C4 C10 39.3(12) . . . . ?
O2 C3 C4 C9 -72.7(11) . . . . ?
O2 C3 C8 C7 -46.2(15) . . . . ?
O2 C3 C8 C6 66.3(16) . . . . ?
O2 C3 C8 C5 -157.4(15) . . . . ?
C14 O12 C14 C15 0.0 3_655 . . . ?
C14 O12 C14 O13 -148.7(12) 3_655 . . . ?
C14 C15 C14 O12 0.0 3_655 . . . ?
C14 C15 C14 O13 147.3(12) 3_655 . . . ?
C17 C15 C14 O12 -175(2) . . . . ?
C17 C15 C14 O13 -27(3) . . . . ?
C30 C27 C24 O23 -126(2) . . . . ?
C30 C27 C24 O26 101.1(17) . . . . ?
C29 C27 C24 O23 132(2) . . . . ?
C29 C27 C24 O26 -0.7(17) . . . . ?
C16 C15 C14 O12 -61.7(10) . . . . ?
C16 C15 C14 O13 85.6(17) . . . . ?
C28 C27 C24 O23 2(4) . . . . ?
C28 C27 C24 O26 -131(2) . . . . ?

_olex2_date_sample_data_collection 2016-07-20
_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 2.427
_oxdiff_exptl_absorpt_empirical_full_min 0.705
