A hybrid organic-inorganic molecular daisy chain
Antonio Fernandez; Eufemio Moreno Pineda; Jesus Ferrando-Soria; Eric J. L. McInnes; Grigore A. Timco; Richard E. P. Winpenny; Chem.Commun. 51 (2015) 11126–; doi:10.1039/C5cc02216A

data_7117388
_publ_section_title
;
 A hybrid organic-inorganic molecular daisy chain
;
_journal_name_full               Chem.Commun.
_journal_page_first              11126
_journal_paper_doi               10.1039/C5cc02216A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C95 H156 Cr6 F8 N2 O30 Zn2'
_chemical_formula_sum            'C95 H156 Cr6 F8 N2 O30 Zn2'
_chemical_formula_weight         2400.95
_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
_audit_creation_date             2015-05-03
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.954(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6326(12)
_cell_length_b                   22.5386(11)
_cell_length_c                   37.8111(15)
_cell_measurement_reflns_used    11449
_cell_measurement_temperature    270.1(2)
_cell_measurement_theta_max      25.5420
_cell_measurement_theta_min      3.3340
_cell_volume                     16094.2(14)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
The data collection of this sample was performed at 270 K, using vacuum  
grease due to instability of the sample at lower temperatures.

Exposure time of 150 sec/frame were used during the data collection using 
molybdenum source, however even after such long exposure time, no 
reflections were observed above 0.9 A. The data was therefore trimmed to this value.

  1 omega  -50.00   50.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866   77.0000   90.0000 100

  2 omega  -49.00   50.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554  -77.0000 -120.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0080976000
_diffrn_orient_matrix_UB_12      -0.0274599000
_diffrn_orient_matrix_UB_13      0.0098434000
_diffrn_orient_matrix_UB_21      -0.0207075000
_diffrn_orient_matrix_UB_22      -0.0148621000
_diffrn_orient_matrix_UB_23      -0.0133354000
_diffrn_orient_matrix_UB_31      0.0201496000
_diffrn_orient_matrix_UB_32      -0.0042907000
_diffrn_orient_matrix_UB_33      -0.0166025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45219
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5024
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         22942
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0836
_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/[\s^2^(Fo^2^)+(0.1517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2886
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12444
_reflns_number_total             22942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02216a2.cif
_cod_data_source_block           (Cr6Zn2)2
_cod_database_code               7117388
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.23
_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
2. Shared sites
{Zn1, Cr1A}
{Zn1A, Cr1}
3. Restrained distances
 C75A-C73A = C73A-C72
 1.52 with sigma of 0.02
 C72-C73A = C73A-C74A
 1.52 with sigma of 0.02
 C15A-C12A = C12A-C13A
 1.52 with sigma of 0.02
 C13A-C12A = C12A-C1B
 1.52 with sigma of 0.02
 C1B-C12A = C12A-C15A
 1.52 with sigma of 0.02
 C14A-C73A = C73A-C72
 1.52 with sigma of 0.02
 C75A-C72
 2.483 with sigma of 0.04
 C72-C74A
 2.483 with sigma of 0.04
 C15A-C13A
 2.483 with sigma of 0.04
 C13A-C1B
 2.483 with sigma of 0.04
 C1B-C15A
 2.483 with sigma of 0.04
 C14A-C72
 2.483 with sigma of 0.04
 C43-C44 \\sim C44-C45 \\sim C44-C45 \\sim C45-C43 \\sim C45-C43 \\sim C43-C44
 with sigma of 0.02
 C60A-C57 \\sim C57-C56 \\sim C56-C57 \\sim C57-C59A \\sim C56-C57 \\sim
C57-C58A \\sim C58A-C57 \\sim C57-
 C60A \\sim C60A-C57 \\sim C57-C59A \\sim C59A-C57 \\sim C57-C58A
 with sigma of 0.02
 C34-C35 \\sim C35-C33
 with sigma of 0.02
 C35-C33 \\sim C33-C34
 with sigma of 0.02
 C33-C34 \\sim C34-C35
 with sigma of 0.02
 C34-C32 \\sim C32-C35 \\sim C35-C32 \\sim C32-C33 \\sim C33-C32 \\sim C32-C34
\\sim C33A-C32 \\sim C32-
 C35A \\sim C35A-C32 \\sim C32-C34A \\sim C34A-C32 \\sim C32-C33A
 with sigma of 0.02
 C35A-C33A \\sim C33A-C34A \\sim C33A-C34A \\sim C34A-C35A \\sim C34A-C35A
\\sim C35A-C33A
 with sigma of 0.02
 C26-C27A \\sim C27A-C30A \\sim C28A-C27A \\sim C27A-C26 \\sim C29A-C27A \\sim
C27A-C26 \\sim C29A-
 C27A \\sim C27A-C28A \\sim C28A-C27A \\sim C27A-C30A \\sim C30A-C27A \\sim
C27A-C29A
 with sigma of 0.02
 C28A-C30A \\sim C30A-C29A \\sim C30A-C29A \\sim C29A-C28A \\sim C29A-C28A
\\sim C28A-C30A
 with sigma of 0.02
 C49A-C50A \\sim C50A-C48A \\sim C50A-C48A \\sim C48A-C49A \\sim C48A-C49A
\\sim C49A-C50A
 with sigma of 0.02
 C75-C14 \\sim C14-C74 \\sim C14-C74 \\sim C74-C75 \\sim C74-C75 \\sim C75-C14
 with sigma of 0.02
 C74-C73 \\sim C73-C72 \\sim C72-C73 \\sim C73-C14 \\sim C72-C73 \\sim C73-C75
\\sim C75-C73 \\sim C73-C74
 \\sim C74-C73 \\sim C73-C14 \\sim C14-C73 \\sim C73-C75
 with sigma of 0.02
 C5A-C2A \\sim C2A-C1 \\sim C1-C2A \\sim C2A-C4A \\sim C3A-C2A \\sim C2A-C1
\\sim C5A-C2A \\sim C2A-C4A ~
 C4A-C2A \\sim C2A-C3A \\sim C3A-C2A \\sim C2A-C5A
 with sigma of 0.02
 C5-C2 \\sim C2-C1 \\sim C1-C2 \\sim C2-C3 \\sim C1-C2 \\sim C2-C4 \\sim C4-C2
\\sim C2-C5 \\sim C5-C2 \\sim C2-C3
 \\sim C3-C2 \\sim C2-C4
 with sigma of 0.02
 C4A-C3A \\sim C3A-C5A \\sim C5A-C4A \\sim C4A-C3A \\sim C4A-C3A \\sim C3A-C5A
\\sim C5-C4 \\sim C4-C3 ~
 C4-C3 \\sim C3-C5 \\sim C3-C5 \\sim C5-C4
 with sigma of 0.02
 C54-C53 \\sim C53-C55 \\sim C53-C55 \\sim C55-C54 \\sim C55-C54 \\sim C54-C53
 with sigma of 0.02
 C62-C63 \\sim C63-C66 \\sim C64-C63 \\sim C63-C62 \\sim C62-C63 \\sim C63-C65
\\sim C65-C63 \\sim C63-C64
 \\sim C64-C63 \\sim C63-C66 \\sim C66-C63 \\sim C63-C65 \\sim C62-C63 \\sim
C63-C66A \\sim C65A-C63 \\sim C63-
 C62 \\sim C62-C63 \\sim C63-C64A \\sim C64A-C63 \\sim C63-C65A \\sim C65A-C63
\\sim C63-C66A \\sim C66A-
 C63 \\sim C63-C64A
 with sigma of 0.02
 C64-C65 \\sim C65-C66 \\sim C65-C66 \\sim C66-C64 \\sim C66-C64 \\sim C64-C65
\\sim C65A-C66A \\sim C66A-
 C64A \\sim C66A-C64A \\sim C64A-C65A \\sim C64A-C65A \\sim C65A-C66A
 with sigma of 0.02
 C90-C89 \\sim C89-C88 \\sim C90A-C89A \\sim C89A-C88
 with sigma of 0.02
 C53-C52 \\sim C52-C51 \\sim C51-C52 \\sim C52-C55 \\sim C54-C52 \\sim C52-C51
\\sim C55-C52 \\sim C52-C54
 \\sim C54-C52 \\sim C52-C53 \\sim C53-C52 \\sim C52-C55
 with sigma of 0.02
 C54A-C52 \\sim C52-C55A \\sim C55A-C52 \\sim C52-C51 \\sim C53A-C52 \\sim
C52-C51 \\sim C53A-C52 ~
 C52-C54A \\sim C54A-C52 \\sim C52-C55A \\sim C55A-C52 \\sim C52-C53A
 with sigma of 0.02
 C53A-C54A \\sim C54A-C55A
 with sigma of 0.02
 C54A-C55A \\sim C55A-C53A
 with sigma of 0.02
 C55A-C53A \\sim C53A-C54A
 with sigma of 0.02
 C13A-C12A \\sim C12A-C15A \\sim C15A-C12A \\sim C12A-C1B \\sim C1B-C12A \\sim
C12A-C13A \\sim C1B-
 C12A \\sim C12A-C11 \\sim C11-C12A \\sim C12A-C15A \\sim C11-C12A \\sim
C12A-C13A
 with sigma of 0.02
 C46-C47A \\sim C47A-C49A \\sim C50A-C47A \\sim C47A-C46 \\sim C46-C47A \\sim
C47A-C48A \\sim C49A-
 C47A \\sim C47A-C48A \\sim C48A-C47A \\sim C47A-C50A \\sim C50A-C47A \\sim
C47A-C49A
 with sigma of 0.02
 O14-C46 \\sim C46-O13A \\sim O13-C46 \\sim C46-O14
 with sigma of 0.02
 O13A-C46 \\sim C46-O13
 with sigma of 0.02
 O14-Cr5 \\sim O13A-Cr6 \\sim O13-Cr6
 with sigma of 0.02
 C14A-C73A \\sim C73A-C74A \\sim C74A-C73A \\sim C73A-C75A
 with sigma of 0.02
 C75A-C73A \\sim C73A-C14A \\sim C14A-C73A \\sim C73A-C72 \\sim C72-C73A \\sim
C73A-C74A \\sim C75A-
 C73A \\sim C73A-C72
 with sigma of 0.02
 C75A-C14A \\sim C14A-C74A \\sim C14A-C74A \\sim C74A-C75A \\sim C74A-C75A
\\sim C75A-C14A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C91A \\sim C92A \\sim C93A
\\sim C94A \\sim C95A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Cr1) = Uanis(Zn1A)
Uanis(Zn1A) = Uanis(Cr1)
Uanis(Zn1) = Uanis(Cr1A)
Uanis(Zn1) = Uanis(Cr1A)
5. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25
 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
 C36, C37, C38, C39, C40, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C43, C44, C45, C43A, C44A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C34, C35, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, C24, C25, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, C29, C30, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, C68, C69, C70, C71, C69A, C70A, C71A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C63, C64, C65, C66, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00T, C87, C88, C89, C90, C91, C92, C93, C94, C95, C89A, C90A, C91A, C92A,
 C93A, C94A, C95A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C52, C53, C54, C55, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C1A, C12, C13, C15, C1B, C12A, C13A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, O6, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, C46, O13, C47, C48, C49, C50, O13A, C47A, C48A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, O13, O13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C14, C73, C74, C75, C14A, C73A, C74A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O4, C72, C14, C73, C74, C75, C14A, C73A, C74A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C95A)=Sof(H95A)=
 Sof(C93A)=Sof(H93A)=Sof(C91A)=Sof(H91A)=Sof(C90A)=Sof(C92A)=Sof(H92A)=
 Sof(C94A)=Sof(H94A)=1-FVAR(1)
 Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(C91)=Sof(H91)=
 Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=FVAR(1)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(3)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(3)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(4)
 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(4)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C73A)=Sof(C74A)=Sof(H74D)=
 Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(5)
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(6)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(6)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(7)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(7)
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(8)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(8)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(9)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(9)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(10)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(10)
 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(11)
 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(11)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C12A)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(12)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(12)
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(13)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(13)
 Sof(O13A)=1-FVAR(14)
 Sof(O13)=FVAR(14)
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(15)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(15)
 Fixed Sof: Zn1(0.66667) Cr1(0.66667) Zn1A(0.33333) Cr1A(0.33333)
7.a Secondary CH2 refined with riding coordinates:
 N00T(H00A,H00B), C87(H87A,H87B), C88(H88A,H88B), C88(H88C,H88D), C89(H89A,
 H89B), C89A(H89C,H89D)
7.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1A(H1AA,H1AB,H1AC), C3(H3A,H3B,H3C),
  C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C1B(H1BA,H1BB,H1BC), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C28A(H28D,
 H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C33A(H33D,H33E,H33F),
 C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C38A(H38D,H38E,H38F), C39A(H39D,
 H39E,H39F), C40A(H40D,H40E,H40F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F),
 C45A(H45D,H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,
 H50E,H50F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C64A(H64D,
 H64E,H64F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C69A(H69D,H69E,H69F),
 C70A(H70D,H70E,H70F), C71A(H71D,H71E,H71F), C74A(H74D,H74E,H74F), C75A(H75D,
 H75E,H75F)
7.c Aromatic/amide H refined with riding coordinates:
 C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84),
 C85(H85), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C95A(H95A),
 C93A(H93A), C91A(H91A), C92A(H92A), C94A(H94A)
7.d Fitted hexagon refined as free rotating group:
 C95A(C93A,C91A,C90A,C92A,C94A)
;
_shelx_fab_checksum              31001
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2014-03-06
_olex2_submission_special_instructions 'No special instructions were received'