Chromium chains as polydentate fluoride ligands for actinides and group IV metals.
Leng, Ji-Dong; Kostopoulos, Andreas K.; Isherwood, Liam H.; Ariciu, Ana-Maria; Tuna, Floriana; Vitórica-Yrezábal, Iñigo J; Pritchard, Robin G.; Whitehead, George F. S.; Timco, Grigore A.; Mills, David P.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6361–6369; doi:10.1039/c8dt00803e

data_7046045
_publ_section_title
;
 Chromium chains as polydentate fluoride ligands for actinides and group
 IV metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6361
_journal_page_last               6369
_journal_paper_doi               10.1039/c8dt00803e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C80 H144 Cr6 F5 O35 Ti2, C6 H16 N, C7 H8'
_chemical_formula_sum            'C93 H168 Cr6 F5 N O35 Ti2'
_chemical_formula_weight         2363.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.553(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0563(18)
_cell_length_b                   16.9637(14)
_cell_length_c                   31.2329(18)
_cell_measurement_reflns_used    7207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8280
_cell_measurement_theta_min      3.7610
_cell_volume                     13091.4(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   35.00  100.00   1.0000    3.3000
omega____ theta____ kappa____ phi______ frames
    -       11.6924  178.0000    0.0000 65

  2 omega  -83.00   13.00   1.0000    3.3000
omega____ theta____ kappa____ phi______ frames
    -      -12.1611  -57.0000  120.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0283793000
_diffrn_orient_matrix_UB_12      0.0045191000
_diffrn_orient_matrix_UB_13      0.0012009000
_diffrn_orient_matrix_UB_21      0.0043310000
_diffrn_orient_matrix_UB_22      -0.0183691000
_diffrn_orient_matrix_UB_23      0.0206975000
_diffrn_orient_matrix_UB_31      0.0013132000
_diffrn_orient_matrix_UB_32      -0.0372549000
_diffrn_orient_matrix_UB_33      -0.0100173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49742
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1470
_refine_ls_number_reflns         23853
_refine_ls_number_restraints     904
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.1253
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+137.7834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12638
_reflns_number_total             23853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00803e2.cif
_cod_data_source_block           orepw1883
_cod_depositor_comments
'Adding full bibliography for 7046044--7046048.cif.'
_cod_original_cell_volume        13091.3(16)
_cod_database_code               7046045
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Cr7Ti1F8C80H80
_chemical_oxdiff_usercomment     ' '
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{Cr1, Ti1}
{Cr2, Ti2}
{Cr3, Ti3}
{Cr4, Ti4}
{Cr5, Ti5}
{Cr6, Ti6}
{Cr7, Ti7}
{Cr8, Ti8}
3. Restrained distances
 C33-C35
 2.4 with sigma of 0.02
 C34-C35
 2.4 with sigma of 0.02
 C34-C33
 2.4 with sigma of 0.02
 C0BA-C1DA
 2.4 with sigma of 0.02
 C9AA-C0BA
 2.4 with sigma of 0.02
 C2BA-C0BA
 1.54 with sigma of 0.02
 C200-C119
 2.4 with sigma of 0.02
 C2AA-C1AA
 2.4 with sigma of 0.02
 C2AA-C7CA
 2.4 with sigma of 0.02
 C6CA-C2AA
 1.54 with sigma of 0.02
 C120-C200
 2.4 with sigma of 0.02
 C5T-C4T \\sim C5T-C3T \\sim C3T-C30 \\sim C4T-C30 \\sim C6T-C48 \\sim C7T-C48
\\sim C8T-C7T \\sim C8T-C6T
 with sigma of 0.02
 C32-C35 \\sim C32-C34 \\sim C32-C33 \\sim C36-C39 \\sim C36-C38 \\sim C36-C37
 with sigma of 0.02
 C60-C57 \\sim C60A-C57 \\sim C58-C57 \\sim C58A-C57 \\sim C59-C57 \\sim
C59A-C57
 with sigma of 0.02
 N1T-C48 \\sim N2T-C48 \\sim N2T-C30 \\sim N1T-C30
 with sigma of 0.002
 C91-C90 \\sim C91A-C90 \\sim C93-C90 \\sim C93A-C90 \\sim C92A-C90 \\sim
C92-C90
 with sigma of 0.02
 C119-C118 \\sim C118-C1 \\sim C120-C118 \\sim C118-C2 \\sim C118-C8
 with sigma of 0.02
 C200-C118 \\sim C8-C118 \\sim C119-C118 \\sim C118-C1 \\sim C120-C118 \\sim
C2-C118
 with sigma of 0.02
 Ti6-O6A \\sim Ti7-O6A \\sim Ti7-O7A \\sim Ti8-O7A \\sim Ti8-O8A \\sim Ti1-O8A
\\sim Ti1-O1A \\sim Ti2-O1A
 \\sim Ti2-O2A \\sim Ti3-O2A \\sim Ti3-O3A \\sim Ti4-O3A \\sim Ti4-O4A \\sim
Ti5-O4A \\sim Ti5-O5A \\sim Ti6-O5A
 with sigma of 0.02
4. Restrained planarity
 C0BA, C1DA, C2BA, C4BA, C4EA, C9, C9AA
 with sigma of 0.1
 C0AA, C1AA, C2AA, C6CA, C7CA, C9CA, C54
 with sigma of 0.1
5. Rigid bond restraints
 C0BA, C1DA, C2BA, C4BA, C4EA, C9, C9AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4EA, C9AA, C2BA, C0BA, C1DA, C9, C4BA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2AA, C6CA, C7CA, C9CA, C0AA, C54, C1AA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C83 \\sim C91 \\sim C84 \\sim C85 \\sim C86: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C79 \\sim C80 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C91 \\sim C92 \\sim C93 \\sim C91A \\sim C92A \\sim C93A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C2AA \\sim C6CA \\sim C7CA \\sim C9CA \\sim C0AA \\sim C54 \\sim C1AA: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C9AA \\sim C2BA \\sim C1DA \\sim C9 \\sim C0BA \\sim C4BA \\sim C4EA: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C119 \\sim C8 \\sim C200 \\sim C2 \\sim C120: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
F3 \\sim O3A \\sim F2 \\sim O2A \\sim F1 \\sim O1A \\sim O8A \\sim F8 \\sim F7
\\sim O7A \\sim F6 \\sim O6A \\sim F5 \\sim O5A \\sim F4 \\sim O4A: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
F6 \\sim O6A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
F3 \\sim O3A \\sim F2 \\sim O2A \\sim O1A \\sim F1 \\sim O8A \\sim F8 \\sim O7A
\\sim F7 \\sim O6A \\sim F6 \\sim F5 \\sim O5A \\sim F4 \\sim O4A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cr1) = Uanis(Ti1)
Uanis(Cr2) = Uanis(Ti2)
Uanis(Cr3) = Uanis(Ti3)
Uanis(Cr4) = Uanis(Ti4)
Uanis(Cr5) = Uanis(Ti5)
Uanis(Cr6) = Uanis(Ti6)
Uanis(Cr7) = Uanis(Ti7)
Uanis(Cr8) = Uanis(Ti8)
Uanis(F6) = Uanis(O6A)
Uanis(O4A) = Uanis(F4) = Uanis(O3A) = Uanis(F3) = Uanis(O2A) = Uanis(F2)
7. Rigid body (RIGU) restrains
 C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5T, C8T, C30, C48, N1T, C4T, C6T, N2T, C3T, C7T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1, O2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, O23, C24, C25, C26, C27, C28, Cr2, Cr3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O75, O76, C77, C78, C79, C80, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O75, O76, C77, C80, C82, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C57, C58, C59, C60, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O47, O48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5T, C4T, C3T, C19, N1T, N2T, C48, C6T, C7T, C8T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C93A, C91A, C92A, C90, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O115, O116, C117, C118, C120, C1, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C45, C46, C43, C44, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C113, C111, C112, C114, C110
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, C14, C11, C12, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
8. Others
 Sof(H5TD)=Sof(H5TE)=Sof(H5TF)=Sof(H8TD)=Sof(H8TE)=Sof(H8TF)=Sof(H30C)=
 Sof(H30D)=Sof(H48C)=Sof(H48D)=Sof(N2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=Sof(H3TA)=
 Sof(H3TB)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=1-FVAR(1)
 Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=Sof(H30B)=
 Sof(H30A)=Sof(H48A)=Sof(H48B)=Sof(N1T)=Sof(H1TA)=Sof(H1TB)=Sof(C4T)=Sof(H4TA)=
 Sof(H4TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=FVAR(1)
 Sof(C36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(2)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C82)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(3)
 Sof(C78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(3)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(4)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(4)
 Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=
 Sof(H92F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(5)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(5)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(6)
 Sof(C119)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C120)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C200)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(6)
 Fixed Sof: Cr1(0.75) Cr2(0.75) Cr3(0.75) Cr4(0.75) Cr5(0.75) Cr6(0.75)
 Cr7(0.75) Cr8(0.75) F1(0.625) F2(0.625) F3(0.625) F4(0.625) F5(0.625)
 F6(0.625) F7(0.625) F8(0.625) Ti1(0.25) Ti2(0.25) Ti3(0.25) Ti4(0.25)
 Ti5(0.25) Ti6(0.25) Ti7(0.25) Ti8(0.25) O1A(0.375) O2A(0.375) O3A(0.375)
 O4A(0.375) O5A(0.375) O6A(0.375) O7A(0.375) O8A(0.375) C0BA(0.5) H0BA(0.5)
 H0BB(0.5) H0BC(0.5) C4EA(0.5) H4EA(0.5) C9AA(0.5) H9AA(0.5) C2BA(0.5)
 C1DA(0.5) H1DA(0.5) C9(0.5) H9(0.5) C4BA(0.5) H4BA(0.5) C2AA(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C9CA(0.5) H9CA(0.5) C0AA(0.5) H0AA(0.5) C54(0.5) H54(0.5)
 C1AA(0.5) H1AA(0.5) C6CA(0.5) C7CA(0.5) H7CA(0.5)
9.a Secondary CH2 refined with riding coordinates:
 C30(H30B,H30A), C30(H30C,H30D), C48(H48A,H48B), C48(H48C,H48D), N1T(H1TA,
 H1TB), C4T(H4TA,H4TB), C6T(H6TA,H6TB), N2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C7T(H7TA,H7TB)
9.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C5T(H5TA,H5TB,H5TC), C5T(H5TD,H5TE,H5TF), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C8T(H8TA,H8TB,H8TC), C8T(H8TD,H8TE,H8TF), C12(H12A,H12B,H12C),
  C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C107(H10J,
 H10K,H10L), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C83(H83A,H83B,H83C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C119(H11J,H11K,H11L), C120(H12D,H12E,H12F), C200(H20D,
 H20E,H20F), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C58A(H58D,H58E,H58F),
 C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C91A(H91D,H91E,H91F), C92A(H92D,H92E,H92F),
 C93A(H93D,H93E,H93F), C0BA(H0BA,H0BB,H0BC), C2AA(H2AA,H2AB,H2AC)
9.c Aromatic/amide H refined with riding coordinates:
 C4EA(H4EA), C9AA(H9AA), C1DA(H1DA), C9(H9), C4BA(H4BA), C9CA(H9CA),
 C0AA(H0AA), C54(H54), C1AA(H1AA), C7CA(H7CA)
9.d Fitted hexagon refined as free rotating group:
 C4EA(C9AA,C2BA,C1DA,C9,C4BA), C9CA(C0AA,C54,C1AA,C6CA,C7CA)
;
_shelx_res_checksum              40867
_olex2_date_sample_data_collection 2016-03-01
_olex2_submission_special_instructions 'No special instructions were received'