A family of diastereomeric dodecanuclear coordination cages based on inversion of chirality of individual triangular cyclic helicate faces
Argent, Stephen P.; Jackson, Fiona C.; Chan, Ho Man; Meyrick, Sam; Taylor, Christopher G. P.; Ronson, Tanya K.; Rourke, Jonathan P.; Ward, Michael D.; Chemical Science  (2020) –; doi:10.1039/D0SC04347H

data_1559072
_publ_section_title
;
 A family of diastereomeric dodecanuclear coordination cages based on
 inversion of chirality of individual triangular cyclic helicate faces
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04347H
_journal_year                    2020
_chemical_formula_moiety
'C480 H397 Cd12 N108, 16.6(B F4), 0.66(C4 H7 O), C4 H10 O, 18.04(O), 2.94(C2 N), 6.8(C2 H3 N)'
_chemical_formula_sum            'C560 H556 B24 Cd12 F96 N148 O20'
_chemical_formula_weight         13111.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.842(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5845(8)
_cell_length_b                   53.3766(10)
_cell_length_c                   44.0442(8)
_cell_measurement_reflns_used    42216
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.6260
_cell_measurement_theta_min      3.1220
_cell_volume                     62275(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -35.00  85.00   0.50   30.00    --    1.09  77.00 150.00  240
  2  \w    -35.00  85.00   0.50   30.00    --    1.09  77.00-120.00  240
  3  \w   -100.00  20.00   0.50  180.00    --  -63.82  77.00-150.00  240
  4  \w     30.00 150.00   0.50  180.00    --   66.01  77.00 -30.00  240
  5  \w     30.00 119.00   0.50  180.00    --   66.01  77.00  90.00  178
  6  \w     30.00 140.00   0.50  180.00    --   66.01  77.00 -90.00  220
  7  \w     44.00 126.00   0.50  180.00    --   66.01  77.00 150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499457000
_diffrn_orient_matrix_UB_12      0.0043180000
_diffrn_orient_matrix_UB_13      0.0196626000
_diffrn_orient_matrix_UB_21      -0.0213674000
_diffrn_orient_matrix_UB_22      -0.0138450000
_diffrn_orient_matrix_UB_23      0.0267682000
_diffrn_orient_matrix_UB_31      0.0205819000
_diffrn_orient_matrix_UB_32      -0.0249631000
_diffrn_orient_matrix_UB_33      -0.0114411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            171300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        44.494
_diffrn_reflns_theta_max         44.494
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.041
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             26688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5868
_refine_ls_number_reflns         48974
_refine_ls_number_restraints     36632
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1510
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3876
_refine_ls_wR_factor_ref         0.4184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30862
_reflns_number_total             48974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04347h2.cif
_cod_data_source_block           AAAC-P21n_sq
_cod_database_code               1559072
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Cd12C600H400N50O20B30F80
_chemical_oxdiff_usercomment
'WMDWA025 HMC13d Cd 14np mes BF4 MeCN Et2O epoxy glass'
_shelx_estimated_absorpt_t_max   0.658
_shelx_estimated_absorpt_t_min   0.217
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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
 C5A-C4A = C3A-C2A = C5B-C4B = C3B-C2B
 1.52 with sigma of 0.005
 O1B-C4B = O1B-C2B = O1A-C4A = O1A-C2A
 1.42 with sigma of 0.005
 C4B-C2B = C2A-C4A
 2.37 with sigma of 0.02
 O1A-C3A = O1A-C5A = O1B-C3B = O1B-C5B
 2.39 with sigma of 0.02
 C2B-C3B \\sim C4B-C5B
 with sigma of 0.02
 O1B-C2B \\sim O1B-C4B
 with sigma of 0.02
 O1B-C3B \\sim O1B-C5B
 with sigma of 0.02
 O1A-C2A \\sim O1A-C4A
 with sigma of 0.02
 C2A-C3A \\sim C4A-C5A
 with sigma of 0.02
 O1A-C3A \\sim O1A-C5A
 with sigma of 0.02
3. Restrained planarity
 N11A, C12A, C13A, C14A, C15A, C16A
 with sigma of 0.1
 N31A, C32A, C33A, C34A, C35A, C36A
 with sigma of 0.1
 N11B, C12B, C13B, C14B, C15B, C16B
 with sigma of 0.1
 N31B, C32B, C33B, C34B, C35B, C36B
 with sigma of 0.1
 N11C, C12C, C13C, C14C, C15C, C16C
 with sigma of 0.1
 N31C, C32C, C33C, C34C, C35C, C36C
 with sigma of 0.1
 N11D, C12D, C13D, C14D, C15D, C16D
 with sigma of 0.1
 N31D, C32D, C33D, C34D, C35D, C36D
 with sigma of 0.1
 N11E, C12E, C13E, C14E, C15E, C16E
 with sigma of 0.1
 N31E, C32E, C33E, C34E, C35E, C36E
 with sigma of 0.1
 N11F, C12F, C13F, C14F, C15F, C16F
 with sigma of 0.1
 N31F, C32F, C33F, C34F, C35F, C36F
 with sigma of 0.1
 N11G, C12G, C13G, C14G, C15G, C16G
 with sigma of 0.1
 N31G, C32G, C33G, C34G, C35G, C36G
 with sigma of 0.1
 N11H, C12H, C13H, C14H, C15H, C16H
 with sigma of 0.1
 N31H, C32H, C33H, C34H, C35H, C36H
 with sigma of 0.1
 N11I, C12I, C13I, C14I, C15I, C16I
 with sigma of 0.1
 N31I, C32I, C33I, C34I, C35I, C36I
 with sigma of 0.1
 N11J, C12J, C13J, C14J, C15J, C16J
 with sigma of 0.1
 N31J, C32J, C33J, C34J, C35J, C36J
 with sigma of 0.1
 N11K, C12K, C13K, C14K, C15K, C16K
 with sigma of 0.1
 N31K, C32K, C33K, C34K, C35K, C36K
 with sigma of 0.1
 N11L, C12L, C13L, C14L, C15L, C16L
 with sigma of 0.1
 N31L, C32L, C33L, C34L, C35L, C36L
 with sigma of 0.1
 N21A, N22A, C23A, C24A, C25A
 with sigma of 0.1
 N41A, N42A, C43A, C44A, C45A
 with sigma of 0.1
 C55A, C56A, C61A, C62A, C63A, C64A
 with sigma of 0.1
 N21B, N22B, C23B, C24B, C25B
 with sigma of 0.1
 N41B, N42B, C43B, C44B, C45B
 with sigma of 0.1
 C55B, C56B, C61B, C62B, C63B, C64B
 with sigma of 0.1
 N21C, N22C, C23C, C24C, C25C
 with sigma of 0.1
 N41C, N42C, C43C, C44C, C45C
 with sigma of 0.1
 C55C, C56C, C61C, C62C, C63C, C64C
 with sigma of 0.1
 N21D, N22D, C23D, C24D, C25D
 with sigma of 0.1
 N41D, N42D, C43D, C44D, C45D
 with sigma of 0.1
 C55D, C56D, C61D, C62D, C63D, C64D
 with sigma of 0.1
 N21E, N22E, C23E, C24E, C25E
 with sigma of 0.1
 N41E, N42E, C43E, C44E, C45E
 with sigma of 0.1
 C55E, C56E, C61E, C62E, C63E, C64E
 with sigma of 0.1
 N21F, N22F, C23F, C24F, C25F
 with sigma of 0.1
 N41F, N42F, C43F, C44F, C45F
 with sigma of 0.1
 C55F, C56F, C61F, C62F, C63F, C64F
 with sigma of 0.1
 N21G, N22G, C23G, C24G, C25G
 with sigma of 0.1
 N41G, N42G, C43G, C44G, C45G
 with sigma of 0.1
 C55G, C56G, C61G, C62G, C63G, C64G
 with sigma of 0.1
 N21H, N22H, C23H, C24H, C25H
 with sigma of 0.1
 N41H, N42H, C43H, C44H, C45H
 with sigma of 0.1
 C55H, C56H, C61H, C62H, C63H, C64H
 with sigma of 0.1
 N21I, N22I, C23I, C24I, C25I
 with sigma of 0.1
 N41I, N42I, C43I, C44I, C45I
 with sigma of 0.1
 C55I, C56I, C61I, C62I, C63I, C64I
 with sigma of 0.1
 N21J, N22J, C23J, C24J, C25J
 with sigma of 0.1
 N41J, N42J, C43J, C44J, C45J
 with sigma of 0.1
 C55J, C56J, C61J, C62J, C63J, C64J
 with sigma of 0.1
 N21K, N22K, C23K, C24K, C25K
 with sigma of 0.1
 N41K, N42K, C43K, C44K, C45K
 with sigma of 0.1
 C55K, C56K, C61K, C62K, C63K, C64K
 with sigma of 0.1
 N21L, N22L, C23L, C24L, C25L
 with sigma of 0.1
 N41L, N42L, C43L, C44L, C45L
 with sigma of 0.1
 C55L, C56L, C61L, C62L, C63L, C64L
 with sigma of 0.1
 N11M, C12M, C13M, C14M, C15M, C16M
 with sigma of 0.1
 N31M, C32M, C33M, C34M, C35M, C36M
 with sigma of 0.1
 N51M, C52M, C53M, C54M, C55M, C56M
 with sigma of 0.1
 N21M, N22M, C23M, C24M, C25M
 with sigma of 0.1
 N41M, N42M, C43M, C44M, C45M
 with sigma of 0.1
 N61M, N62M, C63M, C64M, C65M
 with sigma of 0.1
 N11N, C12N, C13N, C14N, C15N, C16N
 with sigma of 0.1
 N31N, C32N, C33N, C34N, C35N, C36N
 with sigma of 0.1
 N51N, C52N, C53N, C54N, C55N, C56N
 with sigma of 0.1
 N21N, N22N, C23N, C24N, C25N
 with sigma of 0.1
 N41N, N42N, C43N, C44N, C45N
 with sigma of 0.1
 N61N, N62N, C63N, C64N, C65N
 with sigma of 0.1
 N11O, C12O, C13O, C14O, C15O, C16O
 with sigma of 0.1
 N31O, C32O, C33O, C34O, C35O, C36O
 with sigma of 0.1
 N51O, C52O, C53O, C54O, C55O, C56O
 with sigma of 0.1
 N21O, N22O, C23O, C24O, C25O
 with sigma of 0.1
 N41O, N42O, C43O, C44O, C45O
 with sigma of 0.1
 N61O, N62O, C63O, C64O, C65O
 with sigma of 0.1
 N11P, C12P, C13P, C14P, C15P, C16P
 with sigma of 0.1
 N31P, C32P, C33P, C34P, C35P, C36P
 with sigma of 0.1
 N51P, C52P, C53P, C54P, C55P, C56P
 with sigma of 0.1
 N21P, N22P, C23P, C24P, C25P
 with sigma of 0.1
 N41P, N42P, C43P, C44P, C45P
 with sigma of 0.1
 N61P, N62P, C63P, C64P, C65P
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2B \\sim C3B: within 2.5A with sigma of 0.005 and sigma for terminal atoms of
0.01
5. Rigid body (RIGU) restrains
 C12A, C13A, C14A, C15A, C16A, C23A, C24A, C25A, C26A, C32A, C33A, C34A, C35A,
 C36A, C43A, C44A, C45A, C46A, C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A,
 C63A, C64A, C12B, C13B, C14B, C15B, C16B, C23B, C24B, C25B, C26B, C32B, C33B,
 C34B, C35B, C36B, C43B, C44B, C45B, C46B, C51B, C52B, C53B, C54B, C55B, C56B,
 C61B, C62B, C63B, C64B, C12C, C13C, C14C, C15C, C16C, C23C, C24C, C25C, C26C,
 C32C, C33C, C34C, C35C, C36C, C43C, C44C, C45C, C46C, C51C, C52C, C53C, C54C,
 C55C, C56C, C61C, C62C, C63C, C64C, C12D, C13D, C14D, C15D, C16D, C23D, C24D,
 C25D, C26D, C32D, C33D, C34D, C35D, C36D, C43D, C44D, C45D, C46D, C51D, C52D,
 C53D, C54D, C55D, C56D, C61D, C62D, C63D, C64D, C12E, C13E, C14E, C15E, C16E,
 C23E, C24E, C25E, C26E, C32E, C33E, C34E, C35E, C36E, C43E, C44E, C45E, C46E,
 C51E, C52E, C53E, C54E, C55E, C56E, C61E, C62E, C63E, C64E, C12F, C13F, C14F,
 C15F, C16F, C23F, C24F, C25F, C26F, C32F, C33F, C34F, C35F, C36F, C43F, C44F,
 C45F, C46F, C51F, C52F, C53F, C54F, C55F, C56F, C61F, C62F, C63F, C64F, C12G,
 C13G, C14G, C15G, C16G, C23G, C24G, C25G, C26G, C32G, C33G, C34G, C35G, C36G,
 C43G, C44G, C45G, C46G, C51G, C52G, C53G, C54G, C55G, C56G, C61G, C62G, C63G,
 C64G, C12H, C13H, C14H, C15H, C16H, C23H, C24H, C25H, C26H, C32H, C33H, C34H,
 C35H, C36H, C43H, C44H, C45H, C46H, C51H, C52H, C53H, C54H, C55H, C56H, C61H,
 C62H, C63H, C64H, C12I, C13I, C14I, C15I, C16I, C23I, C24I, C25I, C26I, C32I,
 C33I, C34I, C35I, C36I, C43I, C44I, C45I, C46I, C51I, C52I, C53I, C54I, C55I,
 C56I, C61I, C62I, C63I, C64I, C12J, C13J, C14J, C15J, C16J, C23J, C24J, C25J,
 C26J, C32J, C33J, C34J, C35J, C36J, C43J, C44J, C45J, C46J, C51J, C52J, C53J,
 C54J, C55J, C56J, C61J, C62J, C63J, C64J, C12K, C13K, C14K, C15K, C16K, C23K,
 C24K, C25K, C26K, C32K, C33K, C34K, C35K, C36K, C43K, C44K, C45K, C46K, C51K,
 C52K, C53K, C54K, C55K, C56K, C61K, C62K, C63K, C64K, C12L, C13L, C14L, C15L,
 C16L, C23L, C24L, C25L, C26L, C32L, C33L, C34L, C35L, C36L, C43L, C44L, C45L,
 C46L, C51L, C52L, C53L, C54L, C55L, C56L, C61L, C62L, C63L, C64L, C12M, C13M,
 C14M, C15M, C16M, C23M, C24M, C25M, C26M, C32M, C33M, C34M, C35M, C36M, C43M,
 C44M, C45M, C46M, C52M, C53M, C54M, C55M, C56M, C63M, C64M, C65M, C66M, C71M,
 C72M, C73M, C74M, C75M, C76M, C77M, C78M, C79M, C12N, C13N, C14N, C15N, C16N,
 C23N, C24N, C25N, C26N, C32N, C33N, C34N, C35N, C36N, C43N, C44N, C45N, C46N,
 C52N, C53N, C54N, C55N, C56N, C63N, C64N, C65N, C66N, C71N, C72N, C73N, C74N,
 C75N, C76N, C77N, C78N, C79N, C12O, C13O, C14O, C15O, C16O, C23O, C24O, C25O,
 C26O, C32O, C33O, C34O, C35O, C36O, C43O, C44O, C45O, C46O, C52O, C53O, C54O,
 C55O, C56O, C63O, C64O, C65O, C66O, C71O, C72O, C73O, C74O, C75O, C76O, C77O,
 C78O, C79O, C12P, C13P, C14P, C15P, C16P, C23P, C24P, C25P, C26P, C32P, C33P,
 C34P, C35P, C36P, C43P, C44P, C45P, C46P, C52P, C53P, C54P, C55P, C56P, C63P,
 C64P, C65P, C66P, C71P, C72P, C73P, C74P, C75P, C76P, C77P, C78P, C79P, C2A,
 C3A, C4A, C5A, C2B, C3B, C4B, C5B, C2Q, C3Q, C2S, C3S, C2T, C3T, C2U, C3U, C2V,
  C3V, C2W, C3W, C2X, C3X, C2Y, C3Y, C2Z, C3Z, C2ZZ, C3ZZ, N11A, N21A, N22A,
 N31A, N41A, N42A, N11B, N21B, N22B, N31B, N41B, N42B, N11C, N21C, N22C, N31C,
 N41C, N42C, N11D, N21D, N22D, N31D, N41D, N42D, N11E, N21E, N22E, N31E, N41E,
 N42E, N11F, N21F, N22F, N31F, N41F, N42F, N11G, N21G, N22G, N31G, N41G, N42G,
 N11H, N21H, N22H, N31H, N41H, N42H, N11I, N21I, N22I, N31I, N41I, N42I, N11J,
 N21J, N22J, N31J, N41J, N42J, N11K, N21K, N22K, N31K, N41K, N42K, N11L, N21L,
 N22L, N31L, N41L, N42L, N11M, N21M, N22M, N31M, N41M, N42M, N51M, N61M, N62M,
 N11N, N21N, N22N, N31N, N41N, N42N, N51N, N61N, N62N, N11O, N21O, N22O, N31O,
 N41O, N42O, N51O, N61O, N62O, N11P, N21P, N22P, N31P, N41P, N42P, N51P, N61P,
 N62P, N1Q, N1S, N1T, N1U, N1V, N1W, N1X, N1Y, N1Z, N1ZZ, O1A, O1B, O1W, O2W,
 O3W, O4W, O5W, O6W, O7W, O8W, O9W, O17W, O18W, O19W, O21W, O22W, O25W, O26W,
 O27W, O28W, O29W, B11, B21, B31, B41, B51, B61, B71, B81, B91, B101, B111,
 B121, B131, B141, B151, B171, B181, B191, F12, F13, F14, F15, F22, F23, F24,
 F25, F32, F33, F34, F35, F42, F43, F44, F45, F52, F53, F54, F55, F62, F63, F64,
  F65, F72, F73, F74, F75, F82, F83, F84, F85, F92, F93, F94, F95, F102, F103,
 F104, F105, F112, F113, F114, F115, F122, F123, F124, F125, F132, F133, F134,
 F135, F142, F143, F144, F145, F152, F153, F154, F155, F172, F173, F174, F175,
 F182, F183, F184, F185, F192, F193, F194, F195
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31A, C32A, C33A, C34A, C35A, C36A, N41A, N42A, C43A, C44A, C45A, C46A}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11B, C12B, C13B, C14B, C15B, C16B, N21B, N22B, C23B, C24B, C25B, C26B}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31B, C32B, C33B, C34B, C35B, C36B, N41B, N42B, C43B, C44B, C45B, C46B}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51B, C52B, C53B, C54B, C55B, C56B, C61B, C62B, C63B, C64B}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11C, C12C, C13C, C14C, C15C, C16C, N21C, N22C, C23C, C24C, C25C, C26C}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31C, C32C, C33C, C34C, C35C, C36C, N41C, N42C, C43C, C44C, C45C, C46C}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51C, C52C, C53C, C54C, C55C, C56C, C61C, C62C, C63C, C64C}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11D, C12D, C13D, C14D, C15D, C16D, N21D, N22D, C23D, C24D, C25D, C26D}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31D, C32D, C33D, C34D, C35D, C36D, N41D, N42D, C43D, C44D, C45D, C46D}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51D, C52D, C53D, C54D, C55D, C56D, C61D, C62D, C63D, C64D}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11E, C12E, C13E, C14E, C15E, C16E, N21E, N22E, C23E, C24E, C25E, C26E}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31E, C32E, C33E, C34E, C35E, C36E, N41E, N42E, C43E, C44E, C45E, C46E}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51E, C52E, C53E, C54E, C55E, C56E, C61E, C62E, C63E, C64E}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11F, C12F, C13F, C14F, C15F, C16F, N21F, N22F, C23F, C24F, C25F, C26F}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31F, C32F, C33F, C34F, C35F, C36F, N41F, N42F, C43F, C44F, C45F, C46F}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51F, C52F, C53F, C54F, C55F, C56F, C61F, C62F, C63F, C64F}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11G, C12G, C13G, C14G, C15G, C16G, N21G, N22G, C23G, C24G, C25G, C26G}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31G, C32G, C33G, C34G, C35G, C36G, N41G, N42G, C43G, C44G, C45G, C46G}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51G, C52G, C53G, C54G, C55G, C56G, C61G, C62G, C63G, C64G}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11H, C12H, C13H, C14H, C15H, C16H, N21H, N22H, C23H, C24H, C25H, C26H}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31H, C32H, C33H, C34H, C35H, C36H, N41H, N42H, C43H, C44H, C45H, C46H}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51H, C52H, C53H, C54H, C55H, C56H, C61H, C62H, C63H, C64H}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11I, C12I, C13I, C14I, C15I, C16I, N21I, N22I, C23I, C24I, C25I, C26I}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31I, C32I, C33I, C34I, C35I, C36I, N41I, N42I, C43I, C44I, C45I, C46I}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51I, C52I, C53I, C54I, C55I, C56I, C61I, C62I, C63I, C64I}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11J, C12J, C13J, C14J, C15J, C16J, N21J, N22J, C23J, C24J, C25J, C26J}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31J, C32J, C33J, C34J, C35J, C36J, N41J, N42J, C43J, C44J, C45J, C46J}
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51J, C52J, C53J, C54J, C55J, C56J, C61J, C62J, C63J, C64J}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11K, C12K, C13K, C14K, C15K, C16K, N21K, N22K, C23K, C24K, C25K, C26K}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31K, C32K, C33K, C34K, C35K, C36K, N41K, N42K, C43K, C44K, C45K, C46K}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51K, C52K, C53K, C54K, C55K, C56K, C61K, C62K, C63K, C64K}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11L, C12L, C13L, C14L, C15L, C16L, N21L, N22L, C23L, C24L, C25L, C26L}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31L, C32L, C33L, C34L, C35L, C36L, N41L, N42L, C43L, C44L, C45L, C46L}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
{C54A, C53A, C52A, C51A, C56A, C55A, C64A, C63A, C62A, C61A} sigma for 1-2:
0.02, 1-3: 0.04
as
{C51L, C52L, C53L, C54L, C55L, C56L, C61L, C62L, C63L, C64L}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11M, C12M, C13M, C14M, C15M, C16M, N21M, N22M, C23M, C24M, C25M, C26M}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31M, C32M, C33M, C34M, C35M, C36M, N41M, N42M, C43M, C44M, C45M, C46M}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N51M, C52M, C53M, C54M, C55M, C56M, N61M, N62M, C63M, C64M, C65M, C66M}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11N, C12N, C13N, C14N, C15N, C16N, N21N, N22N, C23N, C24N, C25N, C26N}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31N, C32N, C33N, C34N, C35N, C36N, N41N, N42N, C43N, C44N, C45N, C46N}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N51N, C52N, C53N, C54N, C55N, C56N, N61N, N62N, C63N, C64N, C65N, C66N}
{C71M, C72M, C73M, C74M, C75M, C76M, C77M, C78M, C79M} sigma for 1-2: 0.02,
1-3: 0.04
{C73M, C74M, C75M, C76M, C71M, C72M, C78M, C79M, C77M} sigma for 1-2: 0.02,
1-3: 0.04
{C75M, C76M, C71M, C72M, C73M, C74M, C79M, C77M, C78M} sigma for 1-2: 0.02,
1-3: 0.04
as
{C71N, C72N, C73N, C74N, C75N, C76N, C77N, C78N, C79N}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11O, C12O, C13O, C14O, C15O, C16O, N21O, N22O, C23O, C24O, C25O, C26O}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31O, C32O, C33O, C34O, C35O, C36O, N41O, N42O, C43O, C44O, C45O, C46O}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N51O, C52O, C53O, C54O, C55O, C56O, N61O, N62O, C63O, C64O, C65O, C66O}
{C75M, C76M, C71M, C72M, C73M, C74M, C79M, C77M, C78M} sigma for 1-2: 0.02,
1-3: 0.04
{C73M, C74M, C75M, C76M, C71M, C72M, C78M, C79M, C77M} sigma for 1-2: 0.02,
1-3: 0.04
{C71M, C72M, C73M, C74M, C75M, C76M, C77M, C78M, C79M} sigma for 1-2: 0.02,
1-3: 0.04
as
{C71O, C72O, C73O, C74O, C75O, C76O, C77O, C78O, C79O}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N11P, C12P, C13P, C14P, C15P, C16P, N21P, N22P, C23P, C24P, C25P, C26P}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N31P, C32P, C33P, C34P, C35P, C36P, N41P, N42P, C43P, C44P, C45P, C46P}
{N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A} sigma
for 1-2: 0.02, 1-3: 0.04
as
{N51P, C52P, C53P, C54P, C55P, C56P, N61P, N62P, C63P, C64P, C65P, C66P}
{C73M, C74M, C75M, C76M, C71M, C72M, C78M, C79M, C77M} sigma for 1-2: 0.02,
1-3: 0.04
{C71M, C72M, C73M, C74M, C75M, C76M, C77M, C78M, C79M} sigma for 1-2: 0.02,
1-3: 0.04
{C75M, C76M, C71M, C72M, C73M, C74M, C79M, C77M, C78M} sigma for 1-2: 0.02,
1-3: 0.04
as
{C71P, C72P, C73P, C74P, C75P, C76P, C77P, C78P, C79P}
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B21, F22, F23, F24, F25}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B31, F32, F33, F34, F35}
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
as
{B41, F42, F43, F44, F45}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B51, F52, F53, F54, F55}
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B61, F62, F63, F64, F65}
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B71, F72, F73, F74, F75}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B81, F82, F83, F84, F85}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
as
{B91, F92, F93, F94, F95}
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B101, F102, F103, F104, F105}
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B111, F112, F113, F114, F115}
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B121, F122, F123, F124, F125}
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B131, F132, F133, F134, F135}
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B141, F142, F143, F144, F145}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B151, F152, F153, F154, F155}
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
as
{B171, F172, F173, F174, F175}
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{B181, F182, F183, F184, F185}
{B11, F12, F15, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F14, F15} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F12, F13, F15, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
{B11, F15, F14, F13, F12} sigma for 1-2: 0.02, 1-3: 0.04
as
{B191, F192, F193, F194, F195}
{O1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1B, C2B, C3B, C4B, C5B}
7. Others
 Uiso(O1A)=Uiso(C2A)=Uiso(C3A)=Uiso(C4A)=Uiso(C5A)=FVAR(1)
 Sof(B171)=Sof(F172)=Sof(F173)=Sof(F174)=Sof(F175)=FVAR(2)
 Sof(B111)=Sof(F112)=Sof(F113)=Sof(F114)=Sof(F115)=FVAR(3)
 Sof(B31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=FVAR(4)
 Sof(B181)=Sof(F182)=Sof(F183)=Sof(F184)=Sof(F185)=FVAR(5)
 Uiso(B11)=Uiso(F12)=Uiso(F13)=Uiso(F14)=Uiso(F15)=FVAR(6)
 Uiso(B21)=Uiso(F22)=Uiso(F23)=Uiso(F24)=Uiso(F25)=FVAR(7)
 Uiso(B31)=Uiso(F32)=Uiso(F33)=Uiso(F34)=Uiso(F35)=FVAR(8)
 Uiso(B41)=Uiso(F42)=Uiso(F43)=Uiso(F44)=Uiso(F45)=FVAR(9)
 Uiso(B51)=Uiso(F52)=Uiso(F53)=Uiso(F54)=Uiso(F55)=FVAR(10)
 Uiso(B61)=Uiso(F62)=Uiso(F63)=Uiso(F64)=Uiso(F65)=FVAR(11)
 Uiso(B71)=Uiso(F72)=Uiso(F73)=Uiso(F74)=Uiso(F75)=FVAR(12)
 Uiso(B81)=Uiso(F82)=Uiso(F83)=Uiso(F84)=Uiso(F85)=FVAR(13)
 Uiso(B91)=Uiso(F92)=Uiso(F93)=Uiso(F94)=Uiso(F95)=FVAR(14)
 Uiso(B111)=Uiso(F112)=Uiso(F113)=Uiso(F114)=Uiso(F115)=FVAR(15)
 Uiso(B121)=Uiso(F122)=Uiso(F123)=Uiso(F124)=Uiso(F125)=FVAR(16)
 Uiso(B131)=Uiso(F132)=Uiso(F133)=Uiso(F134)=Uiso(F135)=FVAR(17)
 Uiso(B171)=Uiso(F172)=Uiso(F173)=Uiso(F174)=Uiso(F175)=FVAR(18)
 Uiso(B181)=Uiso(F182)=Uiso(F183)=Uiso(F184)=Uiso(F185)=FVAR(19)
 Sof(N1Q)=Sof(C2Q)=Sof(C3Q)=FVAR(20)
 Sof(N1X)=Sof(C2X)=Sof(C3X)=Sof(H3XA)=Sof(H3XB)=Sof(H3XC)=FVAR(21)
 Sof(N1Y)=Sof(C2Y)=Sof(C3Y)=Sof(H3YA)=Sof(H3YB)=Sof(H3YC)=FVAR(22)
 Uiso(N1X)=Uiso(C2X)=Uiso(C3X)=FVAR(23)
 Uiso(N1Q)=Uiso(C2Q)=Uiso(C3Q)=FVAR(24)
 Uiso(N1Y)=Uiso(C2Y)=Uiso(C3Y)=FVAR(25)
 Uiso(N1V)=Uiso(C2V)=Uiso(C3V)=FVAR(26)
 Uiso(N1W)=Uiso(C2W)=Uiso(C3W)=FVAR(27)
 Uiso(N1S)=Uiso(C2S)=Uiso(C3S)=FVAR(28)
 Uiso(N1T)=Uiso(C2T)=Uiso(C3T)=FVAR(29)
 Uiso(N1U)=Uiso(C2U)=Uiso(C3U)=FVAR(30)
 Uiso(N1Z)=Uiso(C2Z)=Uiso(C3Z)=FVAR(31)
 Uiso(N1ZZ)=Uiso(C2ZZ)=Uiso(C3ZZ)=FVAR(32)
 Sof(B191)=Sof(F192)=Sof(F193)=Sof(F194)=Sof(F195)=FVAR(33)
 Uiso(B191)=Uiso(F192)=Uiso(F193)=Uiso(F194)=Uiso(F195)=FVAR(34)
 Sof(O1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=FVAR(35)
 Uiso(B101)=Uiso(F102)=Uiso(F103)=Uiso(F104)=Uiso(F105)=FVAR(36)
 Uiso(B141)=Uiso(F142)=Uiso(F143)=Uiso(F144)=Uiso(F145)=FVAR(37)
 Uiso(B151)=Uiso(F152)=Uiso(F153)=Uiso(F154)=Uiso(F155)=FVAR(38)
 Fixed Sof: B101(0.5) F102(0.5) F103(0.5) F104(0.5) F105(0.5)
 Fixed Uiso: O1W(0.25) O2W(0.25) O3W(0.25) O4W(0.25) O5W(0.25) O6W(0.25)
 O7W(0.25) O8W(0.25) O9W(0.25) O19W(0.25) O21W(0.25) O22W(0.25) O25W(0.25)
 O26W(0.25) O27W(0.25) O28W(0.25) O29W(0.25)
 Fixed X: N1Q(-0.18625)
 Fixed Y: N1Q(0.472329)
 Fixed Z: N1Q(0.828321)
8.a Free rotating group:
 N1Q(C2Q,C3Q), N1S(C2S,C3S,H3SA,H3SB,H3SC), N1T(C2T,C3T,H3TA,H3TB,H3TC),
 N1U(C2U,C3U,H3UA,H3UB,H3UC), N1V(C2V,C3V), N1W(C2W,C3W), N1X(C2X,C3X,H3XA,H3XB,
 H3XC), N1Y(C2Y,C3Y,H3YA,H3YB,H3YC), N1Z(C2Z,C3Z,H3ZA,H3ZB,H3ZC), N1ZZ(C2ZZ,
 C3ZZ,H3ZD,H3ZE,H3ZF)
8.b Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C46A(H46A,H46B), C26B(H26C,H26D), C46B(H46C,H46D), C26C(H26E,
 H26F), C35C(H35C,H35D), C46C(H46E,H46F), C26D(H26G,H26H), C46D(H46G,H46H),
 C26E(H26I,H26J), C46E(H46I,H46J), C26F(H26K,H26L), C46F(H46K,H46L), C26G(H26M,
 H26N), C46G(H46M,H46N), C26H(H26O,H26P), C46H(H46O,H46P), C26I(H26Q,H26R),
 C46I(H46Q,H46R), C26J(H26S,H26T), C46J(H46S,H46T), C26K(H26U,H26V), C46K(H46U,
 H46V), C26L(H26W,H26X), C46L(H46W,H46X), C26M(H26Y,H), C46M(H46Y,HA),
 C66M(H66A,H66B), C26N(H26Z,HB), C46N(H46Z,HC), C66N(H66C,H66D), C26O(H26,HD),
 C46O(H46,HE), C66O(H66E,H66F), C26P(H0AA,HF), C46P(H1AA,HG), C66P(H66G,H66H),
 C2A(H2AA,H2AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C4B(H4BA,H4BB)
8.c Me refined with riding coordinates:
 C78M(H78A,H78B,H78C), C79M(H79A,H79B,H79C), C77N(H77D,H77E,H77F), C78N(H78D,
 H78E,H78F), C79N(H79D,H79E,H79F), C77O(H77G,H77H,H77I), C78O(H78G,H78H,H78I),
 C79O(H79G,H79H,H79I), C77P(H77J,H77K,H77L), C79P(H79J,H79K,H79L), C3A(H3AA,
 H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C5B(H5BA,H5BB,H5BC)
8.d Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C61B(H61B), C62B(H62B), C63B(H63B), C64B(H64B),
 C13C(H13C), C14C(H14C), C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C),
 C33C(H33C), C34C(H34C), C36C(H36C), C43C(H43C), C44C(H44C), C52C(H52C),
 C53C(H53C), C61C(H61C), C62C(H62C), C63C(H63C), C64C(H64C), C13D(H13D),
 C14D(H14D), C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D), C33D(H33D),
 C34D(H34D), C35D(H35E), C36D(H36D), C43D(H43D), C44D(H44D), C52D(H52D),
 C53D(H53D), C61D(H61D), C62D(H62D), C63D(H63D), C64D(H64D), C13E(H13E),
 C14E(H14E), C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E), C33E(H33E),
 C34E(H34E), C35E(H35F), C36E(H36E), C43E(H43E), C44E(H44E), C52E(H52E),
 C53E(H53E), C61E(H61E), C62E(H62E), C63E(H63E), C64E(H64E), C13F(H13F),
 C14F(H14F), C15F(H15F), C16F(H16F), C23F(H23F), C24F(H24F), C33F(H33F),
 C34F(H34F), C35F(H35G), C36F(H36F), C43F(H43F), C44F(H44F), C52F(H52F),
 C53F(H53F), C61F(H61F), C62F(H62F), C63F(H63F), C64F(H64F), C13G(H13G),
 C14G(H14G), C15G(H15G), C16G(H16G), C23G(H23G), C24G(H24G), C33G(H33G),
 C34G(H34G), C35G(H35H), C36G(H36G), C43G(H43G), C44G(H44G), C52G(H52G),
 C53G(H53G), C61G(H61G), C62G(H62G), C63G(H63G), C64G(H64G), C13H(H13H),
 C14H(H14H), C15H(H15H), C16H(H16H), C23H(H23H), C24H(H24H), C33H(H33H),
 C34H(H34H), C35H(H35I), C36H(H36H), C43H(H43H), C44H(H44H), C52H(H52H),
 C53H(H53H), C61H(H61H), C62H(H62H), C63H(H63H), C64H(H64H), C13I(H13I),
 C14I(H14I), C15I(H15I), C16I(H16I), C23I(H23I), C24I(H24I), C33I(H33I),
 C34I(H34I), C35I(H35J), C36I(H36I), C43I(H43I), C44I(H44I), C52I(H52I),
 C53I(H53I), C61I(H61I), C62I(H62I), C63I(H63I), C64I(H64I), C13J(H13J),
 C14J(H14J), C15J(H15J), C16J(H16J), C23J(H23J), C24J(H24J), C33J(H33J),
 C34J(H34J), C35J(H35K), C36J(H36J), C43J(H43J), C44J(H44J), C52J(H52J),
 C53J(H53J), C61J(H61J), C62J(H62J), C63J(H63J), C64J(H64J), C13K(H13K),
 C14K(H14K), C15K(H15K), C16K(H16K), C23K(H23K), C24K(H24K), C33K(H33K),
 C34K(H34K), C35K(H35L), C36K(H36K), C43K(H43K), C44K(H44K), C52K(H52K),
 C53K(H53K), C61K(H61K), C62K(H62K), C63K(H63K), C64K(H64K), C13L(H13L),
 C14L(H14L), C15L(H15L), C16L(H16L), C23L(H23L), C24L(H24L), C33L(H33L),
 C34L(H34L), C35L(H35M), C36L(H36L), C43L(H43L), C44L(H44L), C52L(H52L),
 C53L(H53L), C61L(H61L), C62L(H62L), C63L(H63L), C64L(H64L), C13M(H13M),
 C14M(H14M), C15M(H15M), C16M(H16M), C23M(H23M), C24M(H24M), C33M(H33M),
 C34M(H34M), C35M(H35N), C36M(H36M), C43M(H43M), C44M(H44M), C53M(H53M),
 C54M(H54M), C55M(H55M), C56M(H56M), C63M(H63M), C64M(H64M), C13N(H13N),
 C14N(H14N), C15N(H15N), C16N(H16N), C23N(H23N), C24N(H24N), C33N(H33N),
 C34N(H34N), C35N(H35O), C36N(H36N), C43N(H43N), C44N(H44N), C53N(H53N),
 C54N(H54N), C55N(H55N), C56N(H56N), C63N(H63N), C64N(H64N), C13O(H13O),
 C14O(H14O), C15O(H15O), C16O(H16O), C23O(H23O), C24O(H24O), C33O(H33O),
 C34O(H34O), C35O(H35P), C36O(H36O), C43O(H43O), C44O(H44O), C53O(H53O),
 C54O(H54O), C55O(H55O), C56O(H56O), C63O(H63O), C64O(H64O), C13P(H13P),
 C14P(H14P), C15P(H15P), C16P(H16P), C23P(H23P), C24P(H24P), C33P(H33P),
 C34P(H34P), C35P(H35Q), C36P(H36P), C43P(H43P), C44P(H44P), C53P(H53P),
 C54P(H54P), C55P(H55P), C56P(H56P), C63P(H63P), C64P(H64P)
8.e Idealised Me refined as rotating group:
 C77M(H77A,H77B,H77C), C78P(H78J,H78K,H78L)
;
_shelx_res_checksum              80214
_shelx_fab_checksum              14150
_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 3.275
_oxdiff_exptl_absorpt_empirical_full_min 0.386