Chiral Conjugated Corrals.
Ball, Melissa; Fowler, Brandon; Li, Panpan; Joyce, Leo A.; Li, Fang; Liu, Taifeng; Paley, Daniel; Zhong, Yu; Li, Hexing; Xiao, Shengxiong; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin; Journal of the American Chemical Society 137 (2015) 9982–9987; doi:10.1021/jacs.5b05698

data_4124203
_publ_section_title
;
 Chiral Conjugated Corrals.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9982
_journal_page_last               9987
_journal_paper_doi               10.1021/jacs.5b05698
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C58 H60.25 Br1.75 N2 O4'
_chemical_formula_sum            'C58 H60.25 Br1.75 N2 O4'
_chemical_formula_weight         989.17
_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             2015-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.815(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.68159(17)
_cell_length_b                   41.9071(10)
_cell_length_c                   13.1842(2)
_cell_measurement_reflns_used    6714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.7360
_cell_measurement_theta_min      3.9740
_cell_volume                     4752.13(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   16.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000   60.0000 89

  2 omega  -32.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -77.0000   30.0000 94

  3 omega   16.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000 -120.0000 89

  4 omega    1.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  150.0000 73

  5 omega    1.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  -60.0000 73

  6 omega  -32.00   34.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -77.0000   90.0000 66

  7 omega   97.00  175.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 78

  8 omega   86.00  124.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  150.0000 38

  9 omega   87.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 90

 10 omega   57.00  110.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 53

 11 omega   45.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 29

 12 omega   52.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 40

 13 omega   92.00  163.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 71

 14 omega   79.00  105.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 26

 15 omega   41.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 61

 16 omega  115.00  162.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 47

 17 omega  104.00  155.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 51

 18 omega   84.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 32

 19 omega   45.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 31

 20 omega   91.00  148.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 57

 21 omega   40.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 26

 22 omega   80.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 27

 23 omega   38.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 41

 24 omega  118.00  146.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 28

 25 omega   58.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 51

 26 omega   44.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -34.0000  -68.9487 41

 27 omega  133.00  159.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 26

 28 omega  153.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 25

 29 omega  140.00  166.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 26

 30 omega  151.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 25

 31 omega  125.00  151.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 26

 32 omega   84.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 25

 33 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1751124000
_diffrn_orient_matrix_UB_12      -0.0056710000
_diffrn_orient_matrix_UB_13      -0.0325812000
_diffrn_orient_matrix_UB_21      0.0274233000
_diffrn_orient_matrix_UB_22      -0.0363170000
_diffrn_orient_matrix_UB_23      0.0042886000
_diffrn_orient_matrix_UB_31      -0.0261261000
_diffrn_orient_matrix_UB_32      -0.0002442000
_diffrn_orient_matrix_UB_33      0.1132466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37417
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.523
_diffrn_reflns_theta_min         5.142
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2062
_exptl_crystal_size_max          0.0592
_exptl_crystal_size_mid          0.0439
_exptl_crystal_size_min          0.0207
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     2058
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+6.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7420
_reflns_number_total             9236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05698_si_002.cif
_cod_data_source_block           bnew
_cod_depositor_comments          'Adding full bibliography for 4124203.cif.'
_cod_database_code               4124203
_chemical_oxdiff_formula         'c58 h56.25 br1.75 n2 o4'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C78B, C78C}
{C79B, C79C}
3. Restrained distances
 C13-C53B_$1
 -3.6 with sigma of 0.02
 C16_$2-C80C
 -4 with sigma of 0.02
 C53A-C58A \\sim C53B-C58B \\sim C73A-C78A \\sim C73B-C78B
 with sigma of 0.04
4. Restrained planarity
 C9, C10, C11, C12, C13, C14, Br15
 with sigma of 0.1
 C9B, C10B, C11B, C12B, C13B, C14B, Br25
 with sigma of 0.1
 C27, C28, C29, C30, C31, C32, C33, Br34
 with sigma of 0.1
 C27, C28B, C29B, C30B, C31B, C32B, C33B, Br44
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Br15) = Uanis(Br25)
Uanis(Br34) = Uanis(Br44)
Uanis(C78B) = Uanis(C78C)
Uanis(C79B) = Uanis(C79C)
6. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12, C13, C14, Br15, C9B, C10B, C11B, C12B, C13B, C14B, Br25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30, C31, C32, C33, Br34, C28B, C29B, C30B, C31B, C32B, C33B, Br44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N51, C52, C53A, C54A, C55A, C56A, C57A, C53B, C54B, C55B, C56B, C57B, C58A,
 C59A, C60A, C61A, C62A, C58B, C59B, C60B, C61B, C62B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N71, C72, C73A, C74A, C75A, C76A, C77A, C73B, C74B, C75B, C76B, C77B, C78A,
 C79A, C80A, C81A, C82A, C78B, C79B, C80B, C81B, C82B, C78C, C79C, C80C, C81C,
 C82C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C8, C9B, C10B, C11B, C12B, C13B, C14B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C8, C9, C10, C11, C12, C13, C14}
{C27, C28B, C29B, C30B, C31B, C32B, C33B, Br44} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27, C28, C29, C30, C31, C32, C33, Br34}
{N51, C52, C53B, C54B, C55B, C56B, C57B} sigma for 1-2: 0.02, 1-3: 0.04
{N51, C52, C58A, C59A, C60A, C61A, C62A} sigma for 1-2: 0.02, 1-3: 0.04
{N51, C52, C58B, C59B, C60B, C61B, C62B} sigma for 1-2: 0.02, 1-3: 0.04
{N71, C72, C73A, C74A, C75A, C76A, C77A} sigma for 1-2: 0.02, 1-3: 0.04
{N71, C72, C73B, C74B, C75B, C76B, C77B} sigma for 1-2: 0.02, 1-3: 0.04
{N71, C72, C78A, C79A, C80A, C81A, C82A} sigma for 1-2: 0.02, 1-3: 0.04
{N71, C72, C78B, C79B, C80B, C81B, C82B} sigma for 1-2: 0.02, 1-3: 0.04
{N71, C72, C78C, C79C, C80C, C81C, C82C} sigma for 1-2: 0.02, 1-3: 0.04
as
{N51, C52, C53A, C54A, C55A, C56A, C57A}
8. Others
 1*[Sof(C9)+Sof(C10)+Sof(H10)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(H13)+
 Sof(C14)+Sof(H14)+Sof(Br15)+Sof(C9B)+Sof(C10B)+Sof(H10B)+Sof(C11B)+Sof(H11B)+
 Sof(C12B)+Sof(C13B)+Sof(H13B)+Sof(C14B)+Sof(H14B)]+1*[Sof(Br25)]+1*[Sof(H12B)]=
 1 with esd of 0.001
 1*[Sof(C28)+Sof(C29)+Sof(H29)+Sof(C30)+Sof(H30)+Sof(C31)+Sof(C32)+Sof(H32)+
 Sof(C33)+Sof(H33)+Sof(Br34)+Sof(C28B)+Sof(C29B)+Sof(H29B)+Sof(C30B)+Sof(H30B)+
 Sof(C31B)+Sof(C32B)+Sof(H32B)+Sof(C33B)+Sof(H33B)]+1*[Sof(Br44)]+1*[Sof(H31B)]=
 1 with esd of 0.001
 1*[Sof(H72A)+Sof(H72B)+Sof(C73A)+Sof(H73A)+Sof(H73B)+Sof(C74A)+Sof(H74A)+
 Sof(H74B)+Sof(C75A)+Sof(H75A)+Sof(H75B)+Sof(C76A)+Sof(H76A)+Sof(H76B)+
 Sof(C77A)+Sof(H77A)+Sof(H77B)+Sof(H77C)+Sof(C73B)+Sof(H73C)+Sof(H73D)+
 Sof(C74B)+Sof(H74C)+Sof(H74D)+Sof(C75B)+Sof(H75C)+Sof(H75D)+Sof(C76B)+
 Sof(H76C)+Sof(H76D)+Sof(C77B)+Sof(H77D)+Sof(H77E)+Sof(H77F)+Sof(C78A)+
 Sof(H78A)+Sof(H78B)+Sof(C79A)+Sof(H79A)+Sof(H79B)+Sof(C80A)+Sof(H80A)+
 Sof(H80B)+Sof(C81A)+Sof(H81A)+Sof(H81B)+Sof(C82A)+Sof(H82A)+Sof(H82B)+
 Sof(H82C)+Sof(C78B)+Sof(H78C)+Sof(H78D)+Sof(C79B)]+1*[Sof(H79C)+Sof(H79D)+
 Sof(C80B)+Sof(H80C)+Sof(H80D)+Sof(C81B)+Sof(H81C)+Sof(H81D)+Sof(C82B)+
 Sof(H82D)+Sof(H82E)+Sof(H82F)]+1*[Sof(H79E)+Sof(H79F)+Sof(C80C)+Sof(H80E)+
 Sof(H80F)+Sof(C81C)+Sof(H81E)+Sof(H81F)+Sof(C82C)+Sof(H82G)+Sof(H82H)+
 Sof(H82I)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+
 Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+
 Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)+Sof(Q21)+Sof(Q22)+Sof(Q23)+Sof(Q24)+
 Sof(Q25)+Sof(Q26)+Sof(Q27)+Sof(Q28)+Sof(Q29)+Sof(Q30)+Sof(Q31)+Sof(Q32)+
 Sof(Q33)+Sof(Q34)+Sof(Q35)+Sof(Q36)+Sof(Q37)+Sof(Q38)+Sof(Q39)+Sof(Q40)+
 Sof(Q41)+Sof(Q42)+Sof(Q43)+Sof(Q44)+Sof(Q45)+Sof(Q46)+Sof(Q47)+Sof(Q48)+
 Sof(Q49)+Sof(Q50)]=1 with esd of 0.001
 Sof(H52B)=Sof(C53B)=Sof(H53C)=Sof(H53D)=Sof(C54B)=Sof(H54C)=Sof(H54D)=
 Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=Sof(C57B)=
 Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58B)=Sof(H58C)=Sof(H58D)=Sof(C59B)=
 Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(C54A)=Sof(H54A)=Sof(H54B)=
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(C57A)=
 Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(C59A)=
 Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(H72B)=Sof(C73B)=Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74C)=Sof(H74D)=
 Sof(C75B)=Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=Sof(C77B)=
 Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78B)=Sof(H78C)=Sof(H78D)=Sof(C79B)=1-FVAR(2)
 Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=
 Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(C77A)=
 Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(C79A)=
 Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=
 Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=
 Sof(H81D)=Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=FVAR(3)
 Sof(H79E)=Sof(H79F)=Sof(C80C)=Sof(H80E)=Sof(H80F)=Sof(C81C)=Sof(H81E)=
 Sof(H81F)=Sof(C82C)=Sof(H82G)=Sof(H82H)=Sof(H82I)=Sof(Q1)=Sof(Q2)=Sof(Q3)=
 Sof(Q4)=Sof(Q5)=Sof(Q6)=Sof(Q7)=Sof(Q8)=Sof(Q9)=Sof(Q10)=Sof(Q11)=Sof(Q12)=
 Sof(Q13)=Sof(Q14)=Sof(Q15)=Sof(Q16)=Sof(Q17)=Sof(Q18)=Sof(Q19)=Sof(Q20)=
 Sof(Q21)=Sof(Q22)=Sof(Q23)=Sof(Q24)=Sof(Q25)=Sof(Q26)=Sof(Q27)=Sof(Q28)=
 Sof(Q29)=Sof(Q30)=Sof(Q31)=Sof(Q32)=Sof(Q33)=Sof(Q34)=Sof(Q35)=Sof(Q36)=
 Sof(Q37)=Sof(Q38)=Sof(Q39)=Sof(Q40)=Sof(Q41)=Sof(Q42)=Sof(Q43)=Sof(Q44)=
 Sof(Q45)=Sof(Q46)=Sof(Q47)=Sof(Q48)=Sof(Q49)=Sof(Q50)=FVAR(4)
 Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(H14B)=1-FVAR(5)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(Br15)=FVAR(5)
 Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(C32B)=
 Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(7)
 Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(Br34)=FVAR(7)
 Fixed Sof: C78C(0) C79C(0)
9.a Ternary CH refined with riding coordinates:
 C52(H52A), C52(H52B), C72(H72A), C72(H72B)
9.b Secondary CH2 refined with riding coordinates:
 C53A(H53A,H53B), C54A(H54A,H54B), C55A(H55A,H55B), C56A(H56A,H56B), C53B(H53C,
 H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,H56D), C58A(H58A,H58B),
 C59A(H59A,H59B), C60A(H60A,H60B), C61A(H61A,H61B), C58B(H58C,H58D), C59B(H59C,
 H59D), C60B(H60C,H60D), C61B(H61C,H61D), C73A(H73A,H73B), C74A(H74A,H74B),
 C75A(H75A,H75B), C76A(H76A,H76B), C73B(H73C,H73D), C74B(H74C,H74D), C75B(H75C,
 H75D), C76B(H76C,H76D), C78A(H78A,H78B), C79A(H79A,H79B), C80A(H80A,H80B),
 C81A(H81A,H81B), C78B(H78C,H78D), C79B(H79C,H79D), C80B(H80C,H80D), C81B(H81C,
 H81D), C79C(H79E,H79F), C80C(H80E,H80F), C81C(H81E,H81F)
9.c Me refined with riding coordinates:
 C57A(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C62A(H62A,H62B,H62C), C62B(H62D,
 H62E,H62F), C77A(H77A,H77B,H77C), C77B(H77D,H77E,H77F), C82A(H82A,H82B,H82C),
 C82B(H82D,H82E,H82F), C82C(H82G,H82H,H82I)
9.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16(H16), C23(H23), C24(H24),
 C29(H29), C30(H30), C32(H32), C33(H33), C29B(H29B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C35(H35)
;
_shelx_res_checksum              80049
_shelx_hkl_checksum              37922
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'