Anthraphane: An Anthracene-Based, Propeller-Shaped D(3h)-Symmetric Hydrocarbon Cyclophane and Its Layered Single Crystal Structures.
Servalli, Marco; Trapp, Nils; Wörle, Michael; Klärner, Frank-Gerrit; The Journal of organic chemistry 81 (2016) 2572–2580; doi:10.1021/acs.joc.6b00209

data_4036651
_publ_section_title
;
 Anthraphane: An Anthracene-Based, Propeller-Shaped D(3h)-Symmetric
 Hydrocarbon Cyclophane and Its Layered Single Crystal Structures.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2572
_journal_page_last               2580
_journal_paper_doi               10.1021/acs.joc.6b00209
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         '11(C6 H12 N2 O), 2(C66 H30)'
_chemical_formula_sum            'C198 H192 N22 O11'
_chemical_formula_weight         3055.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                69.5590(10)
_cell_angle_beta                 77.4220(10)
_cell_angle_gamma                75.9190(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7178(2)
_cell_length_b                   24.0271(4)
_cell_length_c                   24.3300(4)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      3.23
_cell_volume                     8261.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker Apex2 Duo (Cu)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101670
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.709
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8532.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2704
_refine_ls_number_reflns         28823
_refine_ls_number_restraints     3422
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1034
_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^)+(0.1990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3420
_refine_ls_wR_factor_ref         0.3662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22607
_reflns_number_total             28823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3_2_DMPU.cif
_cod_data_source_block           cu_sc071015_1_1_0m
_cod_database_code               4036651
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.878
_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. Restrained distances
 O80A-C83A
 1.228 with sigma of 0.02
 N81A-C83A = N82A-C83A
 1.361 with sigma of 0.02
 N81A-C84A = N82A-C86A
 1.449 with sigma of 0.02
 C85A-C84A = C86A-C85A
 1.494 with sigma of 0.02
 C83A-C85A
 2.796 with sigma of 0.02
 O70M-C73M
 1.228 with sigma of 0.02
 N72M-C73M = N71M-C73M
 1.361 with sigma of 0.02
 N72M-C77M = N71M-C78M
 1.443 with sigma of 0.02
 N72M-C76M = N71M-C74M
 1.449 with sigma of 0.02
 C75M-C76M = C74M-C75M
 1.494 with sigma of 0.02
 C73M-C75M
 2.796 with sigma of 0.02
 O70M-C73M
 1.228 with sigma of 0.02
 N72M-C73M = N71M-C73M
 1.361 with sigma of 0.02
 N72M-C77M = N71M-C78M
 1.443 with sigma of 0.02
 N72M-C76M = N71M-C74M
 1.449 with sigma of 0.02
 C76M-C75M = C75M-C74M
 1.494 with sigma of 0.02
 C75M-C73M
 2.796 with sigma of 0.02
 O80M-C83M
 1.228 with sigma of 0.02
 N82M-C83M = N81M-C83M
 1.361 with sigma of 0.02
 N81M-C84M = N82M-C86M
 1.449 with sigma of 0.02
 C86M-C85M = C85M-C84M
 1.494 with sigma of 0.02
 C85M-C83M
 2.796 with sigma of 0.02
 O70L-C73L
 1.228 with sigma of 0.02
 N71L-C73L = N72L-C73L
 1.361 with sigma of 0.02
 N72L-C76L = N71L-C74L
 1.449 with sigma of 0.02
 N71L-C78L = N72L-C77L
 1.443 with sigma of 0.02
 C85L-C84L = C86L-C85L
 1.494 with sigma of 0.02
 C83L-C85L
 2.796 with sigma of 0.02
 C75L-C74L = C76L-C75L
 1.494 with sigma of 0.02
 C73L-C75L
 2.796 with sigma of 0.02
 O80L-C83L
 1.228 with sigma of 0.02
 N82L-C83L = N81L-C83L
 1.361 with sigma of 0.02
 N82L-C87L = N81L-C88L
 1.443 with sigma of 0.02
 N82L-C86L = N81L-C84L
 1.449 with sigma of 0.02
 N81J-C83J = N82J-C83J
 1.361 with sigma of 0.02
 C83J-C85J
 2.796 with sigma of 0.02
 N82J-C84J = N81J-C86J
 1.449 with sigma of 0.02
 C85J-C84J = C86J-C85J
 1.494 with sigma of 0.02
 N71J-C73J = N72J-C73J
 1.361 with sigma of 0.02
 N71J-C74J = N72J-C76J
 1.449 with sigma of 0.02
 C75J-C74J = C76J-C75J
 1.494 with sigma of 0.02
 C73J-C75J
 2.796 with sigma of 0.02
 N72B-C73B = N71B-C73B
 1.361 with sigma of 0.02
 N72B-C76B = N71B-C74B
 1.449 with sigma of 0.02
 C76B-C75B = C75B-C74B
 1.494 with sigma of 0.02
 C73B-C75B
 2.796 with sigma of 0.02
 N81B-C83B = N1AA-C83B
 1.361 with sigma of 0.02
 N81B-C84B = N1AA-C86B
 1.449 with sigma of 0.02
 C85B-C84B = C86B-C85B
 1.494 with sigma of 0.02
 C83B-C85B
 2.796 with sigma of 0.02
 O70B-C73B
 1.228 with sigma of 0.02
 O80B-C83B
 1.228 with sigma of 0.02
 O70F-C73F
 1.228 with sigma of 0.02
 N72F-C73F = N71F-C73F
 1.361 with sigma of 0.02
 N71F-C74F = N72F-C76F
 1.449 with sigma of 0.02
 C75F-C74F = C76F-C75F
 1.494 with sigma of 0.02
 C73F-C75F
 2.796 with sigma of 0.02
 O80F-C83F
 1.228 with sigma of 0.02
 N81F-C83F = N82F-C83F
 1.361 with sigma of 0.02
 N82F-C86F = N81F-C84F
 1.449 with sigma of 0.02
 C86F-C85F = C85F-C84F
 1.494 with sigma of 0.02
 C83F-C85F
 2.796 with sigma of 0.02
 O80E-C83E = O70E-C73E
 1.228 with sigma of 0.02
 N71E-C73E = N82E-C83E = N81E-C83E = N72E-C73E
 1.361 with sigma of 0.02
 N72E-C76E = N81E-C84E = N71E-C74E = N82E-C86E
 1.449 with sigma of 0.02
 C76E-C75E = C85E-C84E = C75E-C74E = C86E-C85E
 1.494 with sigma of 0.02
 C85E-C83E
 2.796 with sigma of 0.02
 C75E-C73E
 2.796 with sigma of 0.02
 H12A-C12A
 1.449 with sigma of 0.02
 C83H-C85H
 2.796 with sigma of 0.005
 N82H-C83H = N81H-C83H
 1.361 with sigma of 0.005
 O80H-C83H
 1.228 with sigma of 0.005
 C86H-C85H = C85H-C84H
 1.494 with sigma of 0.005
 N82H-C86H = N81H-C84H
 1.449 with sigma of 0.005
 O70H-C73H
 1.228 with sigma of 0.005
 C75H-C74H = C76H-C75H
 1.494 with sigma of 0.005
 N72H-C73H = N71H-C73H
 1.361 with sigma of 0.005
 C75H-C73H
 2.796 with sigma of 0.005
 N72H-C74H
 2.797 with sigma of 0.02
 N71H-C76H
 2.797 with sigma of 0.02
 N72B-C77B = N71B-C78B
 1.443 with sigma of 0.02
 N81A-C88A = N82A-C87A
 1.443 with sigma of 0.02
 N82M-C87M = N81M-C88M
 1.443 with sigma of 0.02
 N81B-C88B = N1AA-C87B
 1.443 with sigma of 0.02
 N82F-C87F = N81F-C88F
 1.443 with sigma of 0.02
 C87F-C88F
 4.77 with sigma of 0.02
 N81H-C88H = N82H-C87H
 1.443 with sigma of 0.005
 C88H-C87H
 4.77 with sigma of 0.01
 N81E-C88E = N72E-C77E = N71E-C78E = N82E-C87E
 1.443 with sigma of 0.02
 N82J-C88J = N81J-C87J
 1.443 with sigma of 0.02
 N71J-C78J = N72J-C77J
 1.443 with sigma of 0.02
 C83J-O80J
 1.228 with sigma of 0.02
 O70J-C73J
 1.228 with sigma of 0.02
 N71H-C78H = N72H-C77H
 1.443 with sigma of 0.005
 C78H-C77H
 4.77 with sigma of 0.01
 N72F-C77F = N71F-C78F
 1.443 with sigma of 0.02
 C78F-C77F
 4.77 with sigma of 0.02
 N71C-C73C \\sim N72C-C73C
 with sigma of 0.02
 N72C-C76C \\sim N71C-C74C
 with sigma of 0.02
 C75C-C74C \\sim C76C-C75C
 with sigma of 0.02
 N72D-C73D \\sim N71D-C73D
 with sigma of 0.02
 N72D-C76D \\sim N71D-C74D
 with sigma of 0.02
 C76D-C75D \\sim C75D-C74D
 with sigma of 0.02
 N72G-C73G \\sim N71G-C73G
 with sigma of 0.02
 N71G-C74G \\sim N72G-C76G
 with sigma of 0.02
 C75G-C74G \\sim C76G-C75G
 with sigma of 0.02
 N71C-C78C \\sim N72C-C77C
 with sigma of 0.02
 N72D-C77D \\sim N71D-C78D
 with sigma of 0.02
 N71G-C78G \\sim N72G-C77G
 with sigma of 0.02
3. Restrained planarity
 N72F, O70F, C73F, N71F
 with sigma of 0.1
 N82H, O80H, C83H, N81H
 with sigma of 0.1
 N71H, C73H, O70H, N72H
 with sigma of 0.1
 N82F, N81F, C88F, C83F, O80F
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C86H) \\sim Ueq, Uanis(C85H) \\sim Ueq, Uanis(C84H) \\sim Ueq,
Uanis(N81H) \\sim Ueq, Uanis(C83H) \\sim Ueq, Uanis(N82H) \\sim Ueq,
Uanis(C88H) \\sim Ueq, Uanis(C87H) \\sim Ueq, Uanis(O80H) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74H) \\sim Ueq, Uanis(C78H) \\sim Ueq, Uanis(N71H) \\sim Ueq,
Uanis(C73H) \\sim Ueq, Uanis(O70H) \\sim Ueq, Uanis(N72H) \\sim Ueq,
Uanis(C77H) \\sim Ueq, Uanis(C76H) \\sim Ueq, Uanis(C75H) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O70F) = Uanis(O80F)
Uanis(C88J) = Uanis(C78J)
Uanis(C77J) = Uanis(C87J)
Uanis(N72J) = Uanis(N81J)
Uanis(N71J) = Uanis(N82J)
Uanis(C77F) = Uanis(C78F)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O80A)=Sof(N82A)=Sof(C85A)=Sof(H85E)=Sof(H85F)=Sof(C84A)=Sof(H84E)=
 Sof(H84F)=Sof(N81A)=Sof(C87A)=Sof(H87G)=Sof(H87H)=Sof(H87I)=Sof(C88A)=
 Sof(H88G)=Sof(H88H)=Sof(H88I)=Sof(C86A)=Sof(H86E)=Sof(H86F)=Sof(C83A)=
 Sof(C83B)=Sof(N81B)=Sof(C84B)=Sof(H84K)=Sof(H84L)=Sof(C85B)=Sof(H85K)=
 Sof(H85L)=Sof(C86B)=Sof(H86K)=Sof(H86L)=Sof(N1AA)=Sof(C87B)=Sof(H87P)=
 Sof(H87Q)=Sof(H87R)=Sof(C88B)=Sof(H88P)=Sof(H88Q)=Sof(H88R)=Sof(O80B)=
 Sof(C85F)=Sof(H85M)=Sof(H85N)=Sof(C84F)=Sof(H84M)=Sof(H84N)=Sof(C86F)=
 Sof(H86M)=Sof(H86N)=Sof(N82F)=Sof(N81F)=Sof(C88F)=Sof(H88S)=Sof(H88T)=
 Sof(H88U)=Sof(C83F)=Sof(C87F)=Sof(H87S)=Sof(H87T)=Sof(H87U)=Sof(O80F)=1-FVAR(1)
 Sof(O70B)=Sof(O70A)=Sof(N72B)=Sof(N71A)=Sof(N72A)=Sof(C73B)=Sof(N71B)=
 Sof(C72A)=Sof(C74B)=Sof(H74E)=Sof(H74F)=Sof(C74A)=Sof(H74G)=Sof(H74H)=
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(N72F)=Sof(C75A)=Sof(H75G)=Sof(H75H)=
 Sof(C77B)=Sof(H77G)=Sof(H77H)=Sof(H77I)=Sof(C78B)=Sof(H78G)=Sof(H78H)=
 Sof(H78I)=Sof(O70F)=Sof(C77A)=Sof(H77J)=Sof(H77K)=Sof(H77L)=Sof(C76B)=
 Sof(H76E)=Sof(H76F)=Sof(C73F)=Sof(C75B)=Sof(H75E)=Sof(H75F)=Sof(C77F)=
 Sof(H77V)=Sof(H77W)=Sof(H77X)=Sof(C76F)=Sof(H76P)=Sof(H76Q)=Sof(C76A)=
 Sof(H76G)=Sof(H76H)=Sof(H76I)=Sof(N71F)=Sof(C78F)=Sof(H78S)=Sof(H78T)=
 Sof(H78U)=Sof(C74F)=Sof(H74O)=Sof(H74P)=Sof(C75F)=Sof(H75O)=Sof(H75P)=FVAR(1)
 Sof(N82H)=Sof(C85H)=Sof(H85C)=Sof(H85D)=Sof(C86H)=Sof(H86C)=Sof(H86D)=
 Sof(C87H)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C84H)=Sof(H84C)=Sof(H84D)=
 Sof(O80H)=Sof(C83H)=Sof(N81H)=Sof(C88H)=Sof(H88D)=Sof(H88E)=Sof(H88F)=
 Sof(C85L)=Sof(H85G)=Sof(H85H)=Sof(C83L)=Sof(N81L)=Sof(O80L)=Sof(C86L)=
 Sof(H86G)=Sof(H86H)=Sof(C84L)=Sof(H84G)=Sof(H84H)=Sof(N82L)=Sof(C88L)=
 Sof(H88J)=Sof(H88K)=Sof(H88L)=Sof(C87L)=Sof(H87J)=Sof(H87K)=Sof(H87L)=
 Sof(C87M)=Sof(H87M)=Sof(H87N)=Sof(H87O)=Sof(N82M)=Sof(C86M)=Sof(H86I)=
 Sof(H86J)=Sof(C85M)=Sof(H85I)=Sof(H85J)=Sof(N81M)=Sof(C83M)=Sof(O80M)=
 Sof(C88M)=Sof(H88M)=Sof(H88N)=Sof(H88O)=Sof(C84M)=Sof(H84I)=Sof(H84J)=
 Sof(C76J)=Sof(H76T)=Sof(H76U)=Sof(N72J)=Sof(C75J)=Sof(H75S)=Sof(H75T)=
 Sof(N71J)=Sof(C74J)=Sof(H74S)=Sof(H74T)=Sof(O70J)=Sof(C78J)=Sof(H78Y)=Sof(HB)=
 Sof(HC)=Sof(C73J)=Sof(C77J)=Sof(H77Z)=Sof(HD)=Sof(HE)=Sof(N81E)=Sof(O80E)=
 Sof(C83E)=Sof(N82E)=Sof(C87E)=Sof(H87V)=Sof(H87W)=Sof(H87X)=Sof(C86E)=
 Sof(H86O)=Sof(H86P)=Sof(C88E)=Sof(H88V)=Sof(H88W)=Sof(H88X)=Sof(C84E)=
 Sof(H84O)=Sof(H84P)=Sof(C85E)=Sof(H85O)=Sof(H85P)=1-FVAR(2)
 Sof(O70E)=Sof(O80J)=Sof(C73E)=Sof(N71E)=Sof(N72E)=Sof(N72M)=Sof(C73M)=
 Sof(C75M)=Sof(H75M)=Sof(H75N)=Sof(C78E)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(O70M)=Sof(C77E)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C76M)=Sof(H76N)=
 Sof(H76O)=Sof(C74M)=Sof(H74M)=Sof(H74N)=Sof(C88J)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=Sof(C75E)=Sof(H75A)=Sof(H75B)=Sof(C76E)=Sof(H76A)=Sof(H76B)=
 Sof(N82J)=Sof(C74E)=Sof(H74A)=Sof(H74B)=Sof(C77M)=Sof(H77S)=Sof(H77T)=
 Sof(H77U)=Sof(N71M)=Sof(N81J)=Sof(C78M)=Sof(H78P)=Sof(H78Q)=Sof(H78R)=
 Sof(C84J)=Sof(H84A)=Sof(H84B)=Sof(C85J)=Sof(H85A)=Sof(H85B)=Sof(C87J)=
 Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C83J)=Sof(C86J)=Sof(H86A)=Sof(H86B)=
 Sof(O70L)=Sof(C73L)=Sof(N71L)=Sof(N72L)=Sof(C78L)=Sof(H78V)=Sof(H78W)=
 Sof(H78X)=Sof(C74L)=Sof(H74Q)=Sof(H74R)=Sof(C76L)=Sof(H76R)=Sof(H76S)=
 Sof(C77L)=Sof(H77Y)=Sof(H)=Sof(HA)=Sof(C75L)=Sof(H75Q)=Sof(H75R)=Sof(N71H)=
 Sof(C74H)=Sof(H74U)=Sof(H74V)=Sof(C78H)=Sof(H78Z)=Sof(HF)=Sof(HG)=Sof(C73H)=
 Sof(C75H)=Sof(H75U)=Sof(H75V)=Sof(O70H)=Sof(N72H)=Sof(C76H)=Sof(H76V)=
 Sof(H76W)=Sof(C77H)=Sof(H77)=Sof(HH)=Sof(HI)=FVAR(2)
8.a Secondary CH2 refined with riding coordinates:
 C76D(H76J,H76K), C75D(H75I,H75J), C74D(H74I,H74J), C76C(H76C,H76D), C74B(H74E,
 H74F), C74A(H74G,H74H), C75M(H75M,H75N), C73A(H73A,H73B), C74C(H74C,H74D),
 C75A(H75G,H75H), C76B(H76E,H76F), C76M(H76N,H76O), C75B(H75E,H75F), C85H(H85C,
 H85D), C76F(H76P,H76Q), C74M(H74M,H74N), C74G(H74K,H74L), C86H(H86C,H86D),
 C75E(H75A,H75B), C75G(H75K,H75L), C75C(H75C,H75D), C76E(H76A,H76B), C76G(H76L,
 H76M), C84H(H84C,H84D), C74E(H74A,H74B), C74F(H74O,H74P), C75F(H75O,H75P),
 C84J(H84A,H84B), C85J(H85A,H85B), C86J(H86A,H86B), C85A(H85E,H85F), C84A(H84E,
 H84F), C86A(H86E,H86F), C74L(H74Q,H74R), C76L(H76R,H76S), C75L(H75Q,H75R),
 C85L(H85G,H85H), C86L(H86G,H86H), C84L(H84G,H84H), C86M(H86I,H86J), C85M(H85I,
 H85J), C84M(H84I,H84J), C76J(H76T,H76U), C75J(H75S,H75T), C74J(H74S,H74T),
 C84B(H84K,H84L), C85B(H85K,H85L), C86B(H86K,H86L), C85F(H85M,H85N), C84F(H84M,
 H84N), C86F(H86M,H86N), C86E(H86O,H86P), C84E(H84O,H84P), C85E(H85O,H85P),
 C74H(H74U,H74V), C75H(H75U,H75V), C76H(H76V,H76W)
8.b Me refined with riding coordinates:
 C77C(H77D,H77E,H77F), C78C(H78D,H78E,H78F), C78E(H78A,H78B,H78C), C78D(H78J,
 H78K,H78L), C77B(H77G,H77H,H77I), C78B(H78G,H78H,H78I), C77A(H77J,H77K,H77L),
 C77D(H77M,H77N,H77O), C77E(H77A,H77B,H77C), C77F(H77V,H77W,H77X), C78G(H78M,
 H78N,H78O), C76A(H76G,H76H,H76I), C87H(H87D,H87E,H87F), C78F(H78S,H78T,H78U),
 C77G(H77P,H77Q,H77R), C88H(H88D,H88E,H88F), C87A(H87G,H87H,H87I), C88A(H88G,
 H88H,H88I), C87M(H87M,H87N,H87O), C88M(H88M,H88N,H88O), C87B(H87P,H87Q,H87R),
 C88B(H88P,H88Q,H88R), C88F(H88S,H88T,H88U), C87F(H87S,H87T,H87U), C87E(H87V,
 H87W,H87X), C88E(H88V,H88W,H88X), C78H(H78Z,HF,HG), C77H(H77,HH,HI)
8.c Aromatic/amide H refined with riding coordinates:
 C56A(H56A), C26A(H26A), C15A(H15A), C38A(H38A), C57B(H57B), C1A(H1A),
 C18A(H18A), C1B(H1B), C5A(H5A), C28A(H28A), C30A(H30A), C15B(H15B), C3A(H3A),
 C26B(H26B), C30B(H30B), C5B(H5B), C19B(H19B), C44A(H44A), C21B(H21B),
 C59A(H59A), C42B(H42B), C10A(H10A), C18B(H18B), C41A(H41A), C11A(H11A),
 C21A(H21A), C3B(H3B), C28B(H28B), C12B(H12B), C42A(H42A), C12A(H12A),
 C20B(H20B), C54B(H54B), C52B(H52B), C33A(H33A), C60B(H60B), C43A(H43A),
 C35B(H35B), C39B(H39B), C34B(H34B), C53A(H53A), C53B(H53B), C20A(H20A),
 C62A(H62A), C60A(H60A), C11B(H11B), C35A(H35A), C10B(H10B), C34A(H34A),
 C36B(H36B), C43B(H43B), C19A(H19A), C52A(H52A), C61A(H61A), C44B(H44B),
 C51A(H51A), C63B(H63B), C45B(H45B), C61B(H61B), C62B(H62B)
8.d Idealised Me refined as rotating group:
 C88J(H88A,H88B,H88C), C77M(H77S,H77T,H77U), C78M(H78P,H78Q,H78R), C87J(H87A,
 H87B,H87C), C78L(H78V,H78W,H78X), C77L(H77Y,H,HA), C88L(H88J,H88K,H88L),
 C87L(H87J,H87K,H87L), C78J(H78Y,HB,HC), C77J(H77Z,HD,HE)
;
_shelx_res_checksum              60653
_shelx_hkl_checksum              78935
_olex2_date_sample_data_collection 2015-10-07
_olex2_date_sample_submission    2015-10-05
_olex2_submission_original_sample_id sc071015_1_1
_olex2_submission_special_instructions 'No special instructions were received'