# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_arepw1038
_database_code_depnum_ccdc_archive 'CCDC 1810773'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_arepw1038           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        148 Ang3  
RESPONSE: 
No electrondensity was found in the voids. Squeeze software was used to 
calculate the number of electrons in the voids, obtaining only 1 electron. 
;
_vrf_PLAT910_arepw1038           
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: 
 Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.


;
# end Validation Reply Form

_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H144 Co Cr7 F8 O32, 0.25(C8 H8 N4), C4 H10 O'
_chemical_formula_sum            'C86 H162 Co Cr7 F8 N O33'
_chemical_formula_weight         2313.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr7CoF8O32C80N1H100
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'
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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   19.9066(6)
_cell_length_b                   19.9066(6)
_cell_length_c                   16.1991(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6419.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      27.1120
_cell_measurement_theta_min      3.8210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15604
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.255
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  33.00   1.00    2.50    --  -17.77   0.00  60.00  115
  2  ω    -69.00   9.00   1.00    2.50    --  -17.77 -77.00-120.00   78
  3  ω     18.00  58.00   1.00    2.50    --   18.70-102.00 -39.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051763000
_diffrn_orient_matrix_UB_12      0.0333401000
_diffrn_orient_matrix_UB_13      -0.0141737000
_diffrn_orient_matrix_UB_21      0.0345003000
_diffrn_orient_matrix_UB_22      0.0071994000
_diffrn_orient_matrix_UB_23      0.0064192000
_diffrn_orient_matrix_UB_31      0.0072406000
_diffrn_orient_matrix_UB_32      -0.0103523000
_diffrn_orient_matrix_UB_33      -0.0409133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                5896
_reflns_number_total             7329
_reflns_odcompleteness_completeness 99.65
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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         0.942
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 2205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.083
_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)+(0.1228P)²+1.1679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Co1, Cr1}
{Co2, Cr2}
3. Restrained distances
 C2-C15
 1.54 with sigma of 0.02
 C15-O3
 1.45 with sigma of 0.02
 C13-C11 \\sim C14-C11 \\sim C12-C11 \\sim C28-C25 \\sim C27-C25 \\sim C26-C25
\\sim C21-C18 \\sim C20-C18
 \\sim C19-C18 \\sim C7-C4 \\sim C6-C4 \\sim C5-C4
 with sigma of 0.001
 C12-C13 \\sim C13-C14 \\sim C14-C12
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C11 \\sim C13 \\sim C12: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(Cr1) = Uanis(Co1)
Uanis(Co1) = Uanis(Cr1)
Uanis(Cr2) = Uanis(Co2)
Uanis(Co2) = Uanis(Cr2)
5. Rigid body (RIGU) restrains
 C14, C13, C12, C11, O8, C10, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C4, C5, C7, C3, O1, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C18, C19, C21, C17, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C25, C27, C26, O23, C24, O22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C15, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, N30, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cr1(0.875) Cr2(0.875) N30(0.25) H30A(0.25) H30B(0.25) Co2(0.125)
 Co1(0.125) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C15(0.5) H15A(0.5) H15B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 N30(H30A,H30B), C15(H15A,H15B)
7.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C), C19(H19A,H19B,
 H19C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C),
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C)
;
_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
Cr1 Cr 0.50632(5) 0.27879(5) 0.6169(3) 0.0336(3) Uani 0.875 1 d . . . . .
Cr2 Cr 0.34836(5) 0.33928(5) 0.5917(3) 0.0324(3) Uani 0.875 1 d . . . . .
F2 F 0.35186(18) 0.43052(18) 0.6348(4) 0.0333(8) Uani 1 1 d . . . . .
F1 F 0.44431(19) 0.34601(18) 0.5751(4) 0.0350(9) Uani 1 1 d . . . . .
O23 O 0.2669(2) 0.4615(3) 0.5026(4) 0.0372(11) Uani 1 1 d . U . . .
O22 O 0.3354(2) 0.3743(2) 0.4799(4) 0.0372(11) Uani 1 1 d . U . . .
O1 O 0.4715(3) 0.2934(3) 0.7288(4) 0.0411(11) Uani 1 1 d . U . . .
O9 O 0.2513(2) 0.3311(2) 0.6094(4) 0.0383(11) Uani 1 1 d . U . . .
O2 O 0.3616(2) 0.3068(3) 0.7060(4) 0.0388(11) Uani 1 1 d . U . . .
O16 O 0.4436(3) 0.2047(2) 0.5973(4) 0.0423(11) Uani 1 1 d . U . . .
O8 O 0.2127(3) 0.4290(3) 0.6584(5) 0.0452(13) Uani 1 1 d . U . . .
O15 O 0.3476(3) 0.2475(2) 0.5481(4) 0.0402(12) Uani 1 1 d . U . . .
C24 C 0.2987(4) 0.4221(4) 0.4555(6) 0.0371(15) Uani 1 1 d . U . . .
C31 C 0.5000 0.5000 0.6799(18) 0.080(6) Uani 1 4 d S TU P . .
C3 C 0.4122(4) 0.3003(4) 0.7518(5) 0.0380(15) Uani 1 1 d . U . . .
C10 C 0.2074(3) 0.3679(4) 0.6415(5) 0.0349(14) Uani 1 1 d . U . . .
C25 C 0.2944(4) 0.4360(3) 0.3627(5) 0.063(2) Uani 1 1 d D U . . .
C17 C 0.3867(4) 0.1996(3) 0.5633(5) 0.0369(15) Uani 1 1 d . U . . .
C26 C 0.3093(6) 0.3734(4) 0.3144(6) 0.070(3) Uani 1 1 d D U . . .
H26A H 0.2761 0.3399 0.3265 0.104 Uiso 1 1 calc R . . . .
H26B H 0.3086 0.3834 0.2564 0.104 Uiso 1 1 calc R . . . .
H26C H 0.3529 0.3568 0.3294 0.104 Uiso 1 1 calc R . . . .
C18 C 0.3623(4) 0.1297(4) 0.5389(4) 0.060(2) Uani 1 1 d D U . . .
C11 C 0.1397(4) 0.3358(4) 0.6590(3) 0.080(2) Uani 1 1 d D U . . .
C28 C 0.2257(6) 0.4629(9) 0.3437(9) 0.116(5) Uani 1 1 d D U . . .
H28A H 0.2179 0.5028 0.3755 0.173 Uiso 1 1 calc R . . . .
H28B H 0.2227 0.4734 0.2859 0.173 Uiso 1 1 calc R . . . .
H28C H 0.1925 0.4297 0.3574 0.173 Uiso 1 1 calc R . . . .
C4 C 0.3983(4) 0.3045(6) 0.8448(6) 0.080(3) Uani 1 1 d D U . . .
C29 C 0.5000 0.5000 0.5344(18) 0.070(5) Uani 1 4 d S TU P . .
C5 C 0.4566(5) 0.2791(8) 0.8946(7) 0.089(4) Uani 1 1 d D U . . .
H5A H 0.4965 0.3031 0.8793 0.134 Uiso 1 1 calc R . . . .
H5B H 0.4477 0.2858 0.9523 0.134 Uiso 1 1 calc R . . . .
H5C H 0.4628 0.2320 0.8840 0.134 Uiso 1 1 calc R . . . .
C19 C 0.4184(5) 0.0794(5) 0.5361(13) 0.108(5) Uani 1 1 d D U . . .
H19A H 0.4528 0.0950 0.4992 0.162 Uiso 1 1 calc R . . . .
H19B H 0.4370 0.0740 0.5904 0.162 Uiso 1 1 calc R . . . .
H19C H 0.4014 0.0371 0.5169 0.162 Uiso 1 1 calc R . . . .
C7 C 0.3335(6) 0.2695(11) 0.8648(10) 0.147(7) Uani 1 1 d D U . . .
H7A H 0.2981 0.2876 0.8314 0.221 Uiso 1 1 calc R . . . .
H7B H 0.3381 0.2223 0.8539 0.221 Uiso 1 1 calc R . . . .
H7C H 0.3229 0.2761 0.9221 0.221 Uiso 1 1 calc R . . . .
C21 C 0.3429(9) 0.1337(7) 0.4495(6) 0.115(5) Uani 1 1 d D U . . .
H21A H 0.3066 0.1650 0.4430 0.173 Uiso 1 1 calc R . . . .
H21B H 0.3808 0.1484 0.4176 0.173 Uiso 1 1 calc R . . . .
H21C H 0.3289 0.0901 0.4307 0.173 Uiso 1 1 calc R . . . .
C13 C 0.0920(5) 0.3818(5) 0.7032(6) 0.089(3) Uani 1 1 d D U . . .
H13A H 0.0849 0.4215 0.6707 0.134 Uiso 1 1 calc R . . . .
H13B H 0.0499 0.3593 0.7115 0.134 Uiso 1 1 calc R . . . .
H13C H 0.1107 0.3941 0.7557 0.134 Uiso 1 1 calc R . . . .
C27 C 0.3449(8) 0.4904(7) 0.3464(8) 0.124(6) Uani 1 1 d D U . . .
H27A H 0.3336 0.5295 0.3783 0.186 Uiso 1 1 calc R . . . .
H27B H 0.3888 0.4749 0.3617 0.186 Uiso 1 1 calc R . . . .
H27C H 0.3445 0.5016 0.2887 0.186 Uiso 1 1 calc R . . . .
C12 C 0.1112(5) 0.3171(6) 0.5764(4) 0.099(3) Uani 1 1 d D U . . .
H12A H 0.1040 0.3571 0.5443 0.148 Uiso 1 1 calc R . . . .
H12B H 0.1421 0.2882 0.5480 0.148 Uiso 1 1 calc R . . . .
H12C H 0.0692 0.2942 0.5839 0.148 Uiso 1 1 calc R . . . .
C20 C 0.3050(8) 0.1114(6) 0.5947(12) 0.139(7) Uani 1 1 d D U . . .
H20A H 0.2716 0.1461 0.5928 0.209 Uiso 1 1 calc R . . . .
H20B H 0.2856 0.0697 0.5767 0.209 Uiso 1 1 calc R . . . .
H20C H 0.3212 0.1066 0.6502 0.209 Uiso 1 1 calc R . . . .
C14 C 0.1510(8) 0.2737(5) 0.7095(7) 0.170(8) Uani 1 1 d D U . . .
H14A H 0.1816 0.2444 0.6809 0.255 Uiso 1 1 calc R . . . .
H14B H 0.1698 0.2858 0.7620 0.255 Uiso 1 1 calc R . . . .
H14C H 0.1090 0.2510 0.7177 0.255 Uiso 1 1 calc R . . . .
N30 N 0.480(4) 0.478(4) 0.600(3) 0.081(9) Uani 0.25 1 d . U . A -1
H30A H 0.4883 0.4341 0.5984 0.097 Uiso 0.25 1 calc R . . A -1
H30B H 0.4354 0.4822 0.5984 0.097 Uiso 0.25 1 calc R . . A -1
C6 C 0.3873(12) 0.3766(7) 0.8682(12) 0.159(7) Uani 1 1 d D U . . .
H6A H 0.4272 0.4019 0.8568 0.239 Uiso 1 1 calc R . . . .
H6B H 0.3505 0.3945 0.8368 0.239 Uiso 1 1 calc R . . . .
H6C H 0.3770 0.3794 0.9260 0.239 Uiso 1 1 calc R . . . .
Co2 Co 0.34836(5) 0.33928(5) 0.5917(3) 0.0324(3) Uani 0.125 1 d . . . . .
Co1 Co 0.50632(5) 0.27879(5) 0.6169(3) 0.0336(3) Uani 0.125 1 d . . . . .
O3 O 0.0000 0.0000 0.604(2) 0.226(16) Uani 1 4 d DS TU P . .
C2 C -0.032(4) 0.133(3) 0.597(4) 0.24(2) Uani 0.5 1 d D U . B 2
H2A H -0.0074 0.1747 0.5946 0.366 Uiso 0.5 1 calc R . . B 2
H2B H -0.0599 0.1298 0.5481 0.366 Uiso 0.5 1 calc R . . B 2
H2C H -0.0604 0.1331 0.6448 0.366 Uiso 0.5 1 calc R . . B 2
C15 C 0.017(4) 0.0730(15) 0.600(4) 0.23(2) Uani 0.5 1 d D U . B 2
H15A H 0.0461 0.0780 0.5520 0.272 Uiso 0.5 1 calc R . . B 2
H15B H 0.0456 0.0812 0.6476 0.272 Uiso 0.5 1 calc R . . 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
Cr1 F2 1.944(4) 3_655 ?
Cr1 F1 1.942(4) . ?
Cr1 O23 1.973(5) 3_655 ?
Cr1 O1 1.964(6) . ?
Cr1 O16 1.959(5) . ?
Cr1 O8 1.960(5) 3_655 ?
Cr2 F2 1.947(4) . ?
Cr2 F1 1.934(4) . ?
Cr2 O22 1.957(5) . ?
Cr2 O9 1.959(4) . ?
Cr2 O2 1.979(5) . ?
Cr2 O15 1.960(5) . ?
F2 Cr1 1.944(4) 4_565 ?
F2 Co1 1.944(4) 4_565 ?
O23 Cr1 1.973(5) 4_565 ?
O23 C24 1.265(9) . ?
O23 Co1 1.973(5) 4_565 ?
O22 C24 1.263(9) . ?
O1 C3 1.245(9) . ?
O9 C10 1.253(9) . ?
O2 C3 1.257(9) . ?
O16 C17 1.263(9) . ?
O8 Cr1 1.960(5) 4_565 ?
O8 C10 1.251(9) . ?
O8 Co1 1.960(5) 4_565 ?
O15 C17 1.254(9) . ?
C24 C25 1.532(11) . ?
C31 N30 1.43(4) . ?
C3 C4 1.535(12) . ?
C10 C11 1.519(10) . ?
C25 C26 1.501(4) . ?
C25 C28 1.501(4) . ?
C25 C27 1.501(4) . ?
C17 C18 1.526(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 C19 1.501(4) . ?
C18 C21 1.501(4) . ?
C18 C20 1.501(4) . ?
C11 C13 1.501(4) . ?
C11 C12 1.501(4) . ?
C11 C14 1.501(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 C5 1.501(4) . ?
C4 C7 1.501(4) . ?
C4 C6 1.501(4) . ?
C29 N30 1.21(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N30 H30A 0.8900 . ?
N30 H30B 0.8900 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O3 C15 1.49(3) 4 ?
O3 C15 1.49(3) . ?
O3 C15 1.49(3) 2 ?
O3 C15 1.49(3) 3 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C15 1.56(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
F2 Cr1 O23 91.13(19) 3_655 3_655 ?
F2 Cr1 O1 88.9(2) 3_655 . ?
F2 Cr1 O16 179.0(2) 3_655 . ?
F2 Cr1 O8 91.5(2) 3_655 3_655 ?
F1 Cr1 F2 86.98(15) . 3_655 ?
F1 Cr1 O23 87.8(2) . 3_655 ?
F1 Cr1 O1 89.7(2) . . ?
F1 Cr1 O16 93.28(18) . . ?
F1 Cr1 O8 178.4(2) . 3_655 ?
O1 Cr1 O23 177.5(2) . 3_655 ?
O16 Cr1 O23 88.0(2) . 3_655 ?
O16 Cr1 O1 92.1(2) . . ?
O16 Cr1 O8 88.2(2) . 3_655 ?
O8 Cr1 O23 91.6(2) 3_655 3_655 ?
O8 Cr1 O1 90.9(2) 3_655 . ?
F2 Cr2 O22 90.24(19) . . ?
F2 Cr2 O9 93.47(18) . . ?
F2 Cr2 O2 88.0(2) . . ?
F2 Cr2 O15 178.39(19) . . ?
F1 Cr2 F2 87.11(16) . . ?
F1 Cr2 O22 88.7(2) . . ?
F1 Cr2 O9 179.1(2) . . ?
F1 Cr2 O2 91.21(19) . . ?
F1 Cr2 O15 91.28(19) . . ?
O22 Cr2 O9 92.0(2) . . ?
O22 Cr2 O2 178.2(2) . . ?
O22 Cr2 O15 89.8(2) . . ?
O9 Cr2 O2 88.1(2) . . ?
O9 Cr2 O15 88.1(2) . . ?
O15 Cr2 O2 91.9(2) . . ?
Cr1 F2 Cr2 121.55(19) 4_565 . ?
Co1 F2 Cr1 0.0 4_565 4_565 ?
Co1 F2 Cr2 121.55(19) 4_565 . ?
Cr2 F1 Cr1 122.12(19) . . ?
C24 O23 Cr1 135.0(5) . 4_565 ?
C24 O23 Co1 135.0(5) . 4_565 ?
Co1 O23 Cr1 0.0 4_565 4_565 ?
C24 O22 Cr2 129.3(5) . . ?
C3 O1 Cr1 128.8(5) . . ?
C10 O9 Cr2 134.4(4) . . ?
C3 O2 Cr2 133.8(5) . . ?
C17 O16 Cr1 134.6(5) . . ?
C10 O8 Cr1 128.3(5) . 4_565 ?
C10 O8 Co1 128.3(5) . 4_565 ?
Co1 O8 Cr1 0.0 4_565 4_565 ?
C17 O15 Cr2 129.2(5) . . ?
O23 C24 C25 116.8(6) . . ?
O22 C24 O23 124.7(7) . . ?
O22 C24 C25 118.4(6) . . ?
O1 C3 O2 126.5(7) . . ?
O1 C3 C4 118.0(6) . . ?
O2 C3 C4 115.4(7) . . ?
O9 C10 C11 116.8(6) . . ?
O8 C10 O9 126.9(6) . . ?
O8 C10 C11 116.2(6) . . ?
C26 C25 C24 110.5(6) . . ?
C26 C25 C28 111.8(9) . . ?
C26 C25 C27 112.0(9) . . ?
C28 C25 C24 108.5(8) . . ?
C27 C25 C24 105.4(7) . . ?
C27 C25 C28 108.4(12) . . ?
O16 C17 C18 118.1(6) . . ?
O15 C17 O16 125.6(6) . . ?
O15 C17 C18 116.3(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C18 C17 112.3(7) . . ?
C19 C18 C21 101.3(11) . . ?
C19 C18 C20 115.0(11) . . ?
C21 C18 C17 106.5(7) . . ?
C20 C18 C17 107.9(7) . . ?
C20 C18 C21 113.4(13) . . ?
C13 C11 C10 113.2(7) . . ?
C13 C11 C12 109.7(4) . . ?
C12 C11 C10 105.9(7) . . ?
C14 C11 C10 108.4(8) . . ?
C14 C11 C13 109.8(4) . . ?
C14 C11 C12 109.8(4) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 C3 111.7(8) . . ?
C5 C4 C6 107.4(12) . . ?
C7 C4 C3 110.0(9) . . ?
C7 C4 C5 113.0(10) . . ?
C7 C4 C6 105.3(14) . . ?
C6 C4 C3 109.0(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 N30 H30A 105.8 . . ?
C31 N30 H30B 105.8 . . ?
C29 N30 C31 126(2) . . ?
C29 N30 H30A 105.8 . . ?
C29 N30 H30B 105.8 . . ?
H30A N30 H30B 106.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 O3 C15 89.9(3) . 4 ?
C15 O3 C15 89.9(3) 2 3 ?
C15 O3 C15 175(6) . 2 ?
C15 O3 C15 175(6) 4 3 ?
C15 O3 C15 89.9(3) . 3 ?
C15 O3 C15 89.9(3) 2 4 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C2 H2A 109.5 . . ?
C15 C2 H2B 109.5 . . ?
C15 C2 H2C 109.5 . . ?
O3 C15 C2 127(5) . . ?
O3 C15 H15A 105.5 . . ?
O3 C15 H15B 105.5 . . ?
C2 C15 H15A 105.5 . . ?
C2 C15 H15B 105.5 . . ?
H15A C15 H15B 106.1 . . ?

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
Cr1 O23 C24 O22 26.3(11) 4_565 . . . ?
Cr1 O23 C24 C25 -150.7(6) 4_565 . . . ?
Cr1 O1 C3 O2 -8.5(11) . . . . ?
Cr1 O1 C3 C4 174.3(6) . . . . ?
Cr1 O16 C17 O15 -17.5(12) . . . . ?
Cr1 O16 C17 C18 163.1(5) . . . . ?
Cr1 O8 C10 O9 17.5(11) 4_565 . . . ?
Cr1 O8 C10 C11 -160.2(5) 4_565 . . . ?
Cr2 O22 C24 O23 7.0(11) . . . . ?
Cr2 O22 C24 C25 -176.0(5) . . . . ?
Cr2 O9 C10 O8 15.1(12) . . . . ?
Cr2 O9 C10 C11 -167.2(5) . . . . ?
Cr2 O2 C3 O1 -24.5(12) . . . . ?
Cr2 O2 C3 C4 152.9(6) . . . . ?
Cr2 O15 C17 O16 -15.8(11) . . . . ?
Cr2 O15 C17 C18 163.5(5) . . . . ?
O23 C24 C25 C26 -157.3(8) . . . . ?
O23 C24 C25 C28 -34.5(11) . . . . ?
O23 C24 C25 C27 81.5(10) . . . . ?
O22 C24 C25 C26 25.4(11) . . . . ?
O22 C24 C25 C28 148.3(9) . . . . ?
O22 C24 C25 C27 -95.8(10) . . . . ?
O1 C3 C4 C5 -17.1(12) . . . . ?
O1 C3 C4 C7 -143.5(11) . . . . ?
O1 C3 C4 C6 101.5(12) . . . . ?
O9 C10 C11 C13 175.5(6) . . . . ?
O9 C10 C11 C12 -64.2(7) . . . . ?
O9 C10 C11 C14 53.5(8) . . . . ?
O2 C3 C4 C5 165.4(9) . . . . ?
O2 C3 C4 C7 39.0(13) . . . . ?
O2 C3 C4 C6 -76.1(12) . . . . ?
O16 C17 C18 C19 -17.3(12) . . . . ?
O16 C17 C18 C21 -127.4(10) . . . . ?
O16 C17 C18 C20 110.5(12) . . . . ?
O8 C10 C11 C13 -6.5(9) . . . . ?
O8 C10 C11 C12 113.8(7) . . . . ?
O8 C10 C11 C14 -128.5(7) . . . . ?
O15 C17 C18 C19 163.3(10) . . . . ?
O15 C17 C18 C21 53.2(11) . . . . ?
O15 C17 C18 C20 -69.0(12) . . . . ?
Co1 O23 C24 O22 26.3(11) 4_565 . . . ?
Co1 O23 C24 C25 -150.7(6) 4_565 . . . ?
Co1 O8 C10 O9 17.5(11) 4_565 . . . ?
Co1 O8 C10 C11 -160.2(5) 4_565 . . . ?
C15 O3 C15 C2 1(9) 3 . . . ?
C15 O3 C15 C2 177(3) 4 . . . ?

_olex2_date_sample_data_collection 2015-10-19
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.625
