# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20230208_galvinoxyl_01
_database_code_depnum_ccdc_archive 'CCDC 2296534'
loop_
_audit_author_name
_audit_author_address
'Rie Suizu'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Galvinoxyl
_chemical_formula_moiety         'C29 H41 O2'
_chemical_formula_sum            'C29 H41 O2'
_chemical_formula_weight         421.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.5123(3)
_cell_length_b                   10.6991(3)
_cell_length_c                   22.8903(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.837(3)
_cell_angle_gamma                90
_cell_volume                     2536.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.7950
_cell_measurement_theta_min      3.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50   90.00    --    1.30  45.00 150.00   52
  2  ω     54.00  80.00   0.50   90.00    --    1.30  45.00 120.00   52
  3  ω    -85.00  90.00   0.50   90.00    --    1.30  45.00 176.34  350
  4  ω     25.00  51.00   0.50   90.00    --    2.70  45.00 -12.06   52
  5  ω    -86.00  10.00   0.50   90.00    --    2.70  45.00 -12.06  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0004370000
_diffrn_orient_matrix_UB_12      0.0203179000
_diffrn_orient_matrix_UB_13      -0.0295627000
_diffrn_orient_matrix_UB_21      -0.0026602000
_diffrn_orient_matrix_UB_22      -0.0630419000
_diffrn_orient_matrix_UB_23      -0.0096468000
_diffrn_orient_matrix_UB_31      -0.0684090000
_diffrn_orient_matrix_UB_32      0.0022836000
_diffrn_orient_matrix_UB_33      -0.0048267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2968
_reflns_number_total             3364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+1.5269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50612(12) 0.64031(8) 0.32831(5) 0.0484(3) Uani 1 1 d . . . . .
C1 C 0.45023(10) 0.60055(9) 0.36775(4) 0.0245(2) Uani 1 1 d . . . . .
C2 C 0.41294(9) 0.68709(9) 0.41272(4) 0.0203(2) Uani 1 1 d . . . . .
C3 C 0.42017(9) 0.46586(9) 0.37160(4) 0.0194(2) Uani 1 1 d . . . . .
C4 C 0.35524(9) 0.63940(9) 0.45671(4) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.336713 0.694042 0.486881 0.024 Uiso 1 1 calc R U . . .
C5 C 0.36069(9) 0.42712(9) 0.41660(4) 0.0213(2) Uani 1 1 d . . . . .
H5 H 0.344288 0.340322 0.419921 0.026 Uiso 1 1 calc R U . . .
C6 C 0.32127(9) 0.51004(9) 0.45938(4) 0.0201(2) Uani 1 1 d . . . . .
C7 C 0.250000 0.45759(13) 0.500000 0.0226(3) Uani 1 2 d S T P . .
H7 H 0.250003 0.368798 0.500001 0.027 Uiso 1 2 calc R U P . .
C8 C 0.43684(10) 0.82714(9) 0.40698(5) 0.0235(2) Uani 1 1 d . . . . .
C9 C 0.38247(12) 0.90165(10) 0.45413(5) 0.0309(2) Uani 1 1 d . . . . .
H9A H 0.289641 0.885617 0.450365 0.046 Uiso 1 1 calc R U . . .
H9B H 0.396907 0.991054 0.448621 0.046 Uiso 1 1 calc R U . . .
H9C H 0.426014 0.876046 0.493621 0.046 Uiso 1 1 calc R U . . .
C10 C 0.58215(11) 0.85465(11) 0.41366(6) 0.0371(3) Uani 1 1 d . . . . .
H10A H 0.625129 0.829895 0.453378 0.056 Uiso 1 1 calc R U . . .
H10B H 0.595208 0.944256 0.408050 0.056 Uiso 1 1 calc R U . . .
H10C H 0.618738 0.807353 0.383823 0.056 Uiso 1 1 calc R U . . .
C11 C 0.36651(13) 0.87427(11) 0.34642(5) 0.0351(3) Uani 1 1 d . . . . .
H11A H 0.399755 0.830202 0.314639 0.053 Uiso 1 1 calc R U . . .
H11B H 0.381304 0.964226 0.343089 0.053 Uiso 1 1 calc R U . . .
H11C H 0.273721 0.858360 0.342989 0.053 Uiso 1 1 calc R U . . .
C12 C 0.45238(9) 0.37688(9) 0.32399(4) 0.0218(2) Uani 1 1 d . . . . .
C13 C 0.41805(17) 0.24196(12) 0.33659(7) 0.0493(4) Uani 1 1 d . . . . .
H13A H 0.465104 0.216696 0.375495 0.074 Uiso 1 1 calc R U . . .
H13B H 0.442028 0.187069 0.305957 0.074 Uiso 1 1 calc R U . . .
H13C H 0.324980 0.235530 0.336392 0.074 Uiso 1 1 calc R U . . .
C14 C 0.37575(13) 0.41379(16) 0.26346(5) 0.0448(4) Uani 1 1 d . . . . .
H14A H 0.283171 0.411284 0.264960 0.067 Uiso 1 1 calc R U . . .
H14B H 0.395003 0.355160 0.233250 0.067 Uiso 1 1 calc R U . . .
H14C H 0.400006 0.498551 0.253411 0.067 Uiso 1 1 calc R U . . .
C15 C 0.59706(10) 0.37951(12) 0.32170(5) 0.0342(3) Uani 1 1 d . . . . .
H15A H 0.621796 0.463647 0.310943 0.051 Uiso 1 1 calc R U . . .
H15B H 0.616084 0.319497 0.292014 0.051 Uiso 1 1 calc R U . . .
H15C H 0.645900 0.357080 0.360665 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2341(13) . ?
C1 C2 1.4860(13) . ?
C1 C3 1.4812(13) . ?
C2 C4 1.3606(13) . ?
C2 C8 1.5286(13) . ?
C3 C5 1.3578(13) . ?
C3 C12 1.5280(12) . ?
C4 H4 0.9500 . ?
C4 C6 1.4332(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.4340(12) . ?
C6 C7 1.4067(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.5290(14) . ?
C8 C10 1.5374(15) . ?
C8 C11 1.5403(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5273(16) . ?
C12 C14 1.5308(15) . ?
C12 C15 1.5310(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.46(9) . . ?
O1 C1 C3 120.80(9) . . ?
C3 C1 C2 118.74(8) . . ?
C1 C2 C8 118.98(8) . . ?
C4 C2 C1 118.86(8) . . ?
C4 C2 C8 122.13(8) . . ?
C1 C3 C12 119.23(8) . . ?
C5 C3 C1 118.21(8) . . ?
C5 C3 C12 122.53(9) . . ?
C2 C4 H4 118.7 . . ?
C2 C4 C6 122.65(8) . . ?
C6 C4 H4 118.7 . . ?
C3 C5 H5 118.2 . . ?
C3 C5 C6 123.60(9) . . ?
C6 C5 H5 118.2 . . ?
C4 C6 C5 117.72(8) . . ?
C7 C6 C4 125.31(9) . . ?
C7 C6 C5 116.95(9) . . ?
C6 C7 C6 132.98(12) . 2_556 ?
C6 C7 H7 113.5 2_556 . ?
C6 C7 H7 113.5 . . ?
C2 C8 C9 111.32(8) . . ?
C2 C8 C10 110.75(9) . . ?
C2 C8 C11 109.73(8) . . ?
C9 C8 C10 108.35(9) . . ?
C9 C8 C11 106.54(9) . . ?
C10 C8 C11 110.05(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 C14 109.78(9) . . ?
C3 C12 C15 110.82(8) . . ?
C13 C12 C3 111.46(8) . . ?
C13 C12 C14 108.05(11) . . ?
C13 C12 C15 106.98(10) . . ?
C14 C12 C15 109.66(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C4 -177.87(11) . . . . ?
O1 C1 C2 C8 3.99(16) . . . . ?
O1 C1 C3 C5 178.79(11) . . . . ?
O1 C1 C3 C12 -3.41(16) . . . . ?
C1 C2 C4 C6 -4.13(15) . . . . ?
C1 C2 C8 C9 175.39(9) . . . . ?
C1 C2 C8 C10 -64.00(12) . . . . ?
C1 C2 C8 C11 57.69(12) . . . . ?
C1 C3 C5 C6 2.28(15) . . . . ?
C1 C3 C12 C13 178.30(11) . . . . ?
C1 C3 C12 C14 -62.00(12) . . . . ?
C1 C3 C12 C15 59.28(12) . . . . ?
C2 C1 C3 C5 -0.61(14) . . . . ?
C2 C1 C3 C12 177.19(8) . . . . ?
C2 C4 C6 C5 5.62(14) . . . . ?
C2 C4 C6 C7 -173.13(8) . . . . ?
C3 C1 C2 C4 1.54(14) . . . . ?
C3 C1 C2 C8 -176.61(9) . . . . ?
C3 C5 C6 C4 -4.67(15) . . . . ?
C3 C5 C6 C7 174.19(8) . . . . ?
C4 C2 C8 C9 -2.69(14) . . . . ?
C4 C2 C8 C10 117.92(11) . . . . ?
C4 C2 C8 C11 -120.39(11) . . . . ?
C4 C6 C7 C6 10.78(7) . . . 2_556 ?
C5 C3 C12 C13 -3.99(15) . . . . ?
C5 C3 C12 C14 115.70(11) . . . . ?
C5 C3 C12 C15 -123.02(11) . . . . ?
C5 C6 C7 C6 -167.98(9) . . . 2_556 ?
C8 C2 C4 C6 173.95(9) . . . . ?
C12 C3 C5 C6 -175.44(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20230315_18_50k_2_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2296535'
loop_
_audit_author_name
_audit_author_address
'Rie Suizu'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_20230315_18_50k_2_twin1_hklf5 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Why?  
RESPONSE: ...The reflection intensity at high angles were weak
 due to the twinning caused by a phase transition.
;
# end Validation Reply Form

_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Galvinoxyl
_chemical_formula_moiety         'C29 H41 O2'
_chemical_formula_sum            'C29 H41 O2'
_chemical_formula_weight         421.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H41O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3090(15)
_cell_length_b                   12.8561(13)
_cell_length_c                   20.165(2)
_cell_angle_alpha                77.953(9)
_cell_angle_beta                 81.876(11)
_cell_angle_gamma                74.138(11)
_cell_volume                     2504.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    50.15
_cell_measurement_theta_max      29.2940
_cell_measurement_theta_min      2.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1727
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27511
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      50.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  91.00   0.50   48.00    --    5.00  19.00 120.00  350
  2  ω     42.00  68.00   0.50   48.00    --    5.00  38.00-120.00   52
  3  ω    -64.00  35.00   0.50   48.00    --  -20.40  57.00-180.00  198
  4  ω    -61.00   9.00   0.50   48.00    --  -20.40  76.00  60.00  140
  5  ω    -64.00  11.00   0.50   48.00    --  -20.40  76.00-170.31  150
  6  ω    -63.00  62.00   0.50   48.00    --  -20.40  57.00  30.00  250
  7  ω    -58.00  30.00   0.50   48.00    --  -20.40  76.00 -60.00  176
  8  ω    -31.00  54.00   0.50   48.00    --  -20.40  66.00 -98.45  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0620139000
_diffrn_orient_matrix_UB_12      -0.0406661000
_diffrn_orient_matrix_UB_13      0.0041193000
_diffrn_orient_matrix_UB_21      -0.0210222000
_diffrn_orient_matrix_UB_22      -0.0152601000
_diffrn_orient_matrix_UB_23      0.0348954000
_diffrn_orient_matrix_UB_31      -0.0294945000
_diffrn_orient_matrix_UB_32      -0.0388789000
_diffrn_orient_matrix_UB_33      -0.0083340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12146
_reflns_number_total             27511
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         27511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1929P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3362
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5983(19)
 0.4017(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A), C4B(H4B), C5B(H5B),
 C7B(H7B), C9B(H9B), C10B(H10B)
3.b Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,
 H19B,H19C), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C27A(H27A,H27B,H27C), C28A(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C01G(H01A,H01B,H01C), C15B(H15D,H15E,H15F),
 C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C21B(H21D,H21E,H21F), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C26B(H26A,H26B,H26C), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.6920(4) 0.0447(3) 0.0968(2) 0.0377(11) Uani 1 1 d . . . . .
O2A O -0.1906(4) 0.5669(3) 0.2568(2) 0.0398(11) Uani 1 1 d . . . . .
C1A C 0.6028(6) 0.0956(4) 0.1357(3) 0.0278(14) Uani 1 1 d . . . . .
C2A C 0.5797(5) 0.0465(4) 0.2072(3) 0.0271(14) Uani 1 1 d . . . . .
C3A C 0.5213(5) 0.2079(4) 0.1093(3) 0.0244(13) Uani 1 1 d . . . . .
C4A C 0.4871(5) 0.1081(4) 0.2481(3) 0.0277(13) Uani 1 1 d . . . . .
H4A H 0.477244 0.078886 0.295331 0.033 Uiso 1 1 calc R U . . .
C5A C 0.4284(5) 0.2619(4) 0.1540(3) 0.0243(13) Uani 1 1 d . . . . .
H5A H 0.377814 0.334487 0.137965 0.029 Uiso 1 1 calc R U . . .
C6A C 0.4037(5) 0.2148(4) 0.2236(3) 0.0265(13) Uani 1 1 d . . . . .
C7A C 0.2985(5) 0.2596(4) 0.2707(3) 0.0282(14) Uani 1 1 d . . . . .
H7A H 0.312908 0.227010 0.316743 0.034 Uiso 1 1 calc R U . . .
C8A C 0.1771(5) 0.3422(4) 0.2634(3) 0.0277(14) Uani 1 1 d . . . . .
C9A C 0.0948(5) 0.3665(4) 0.3247(3) 0.0286(14) Uani 1 1 d . . . . .
H9A H 0.127413 0.327984 0.367049 0.034 Uiso 1 1 calc R U . . .
C10A C 0.1282(5) 0.4025(4) 0.2002(3) 0.0287(14) Uani 1 1 d . . . . .
H10A H 0.179744 0.385133 0.159281 0.034 Uiso 1 1 calc R U . . .
C11A C -0.0276(5) 0.4418(4) 0.3254(3) 0.0275(14) Uani 1 1 d . . . . .
C12A C 0.0106(5) 0.4841(4) 0.1956(3) 0.0260(13) Uani 1 1 d . . . . .
C13A C -0.0767(6) 0.5029(4) 0.2594(3) 0.0281(14) Uani 1 1 d . . . . .
C14A C 0.6541(5) -0.0729(4) 0.2349(3) 0.0278(14) Uani 1 1 d . . . . .
C15A C 0.6156(6) -0.1491(4) 0.1961(3) 0.0381(16) Uani 1 1 d . . . . .
H15A H 0.659572 -0.225660 0.214206 0.057 Uiso 1 1 calc R U . . .
H15B H 0.645545 -0.131737 0.147695 0.057 Uiso 1 1 calc R U . . .
H15C H 0.517160 -0.138562 0.201686 0.057 Uiso 1 1 calc R U . . .
C16A C 0.8073(5) -0.0867(5) 0.2268(3) 0.0339(15) Uani 1 1 d . . . . .
H16A H 0.829509 -0.035964 0.250943 0.051 Uiso 1 1 calc R U . . .
H16B H 0.838005 -0.070646 0.178399 0.051 Uiso 1 1 calc R U . . .
H16C H 0.852702 -0.162462 0.245949 0.051 Uiso 1 1 calc R U . . .
C17A C 0.6127(6) -0.1067(5) 0.3100(3) 0.0409(16) Uani 1 1 d . . . . .
H17A H 0.639244 -0.061131 0.336404 0.061 Uiso 1 1 calc R U . . .
H17B H 0.657738 -0.184153 0.325195 0.061 Uiso 1 1 calc R U . . .
H17C H 0.514297 -0.096689 0.316968 0.061 Uiso 1 1 calc R U . . .
C18A C 0.5416(5) 0.2587(4) 0.0347(3) 0.0272(14) Uani 1 1 d . . . . .
C19A C 0.5163(6) 0.1857(5) -0.0109(3) 0.0340(15) Uani 1 1 d . . . . .
H19A H 0.580138 0.113174 -0.002558 0.051 Uiso 1 1 calc R U . . .
H19B H 0.529280 0.219630 -0.058773 0.051 Uiso 1 1 calc R U . . .
H19C H 0.423447 0.177606 -0.000413 0.051 Uiso 1 1 calc R U . . .
C20A C 0.6854(5) 0.2747(5) 0.0167(3) 0.0341(15) Uani 1 1 d . . . . .
H20A H 0.697959 0.303872 -0.032019 0.051 Uiso 1 1 calc R U . . .
H20B H 0.751444 0.204013 0.027782 0.051 Uiso 1 1 calc R U . . .
H20C H 0.698491 0.326633 0.042984 0.051 Uiso 1 1 calc R U . . .
C21A C 0.4420(6) 0.3723(4) 0.0167(3) 0.0336(15) Uani 1 1 d . . . . .
H21A H 0.459230 0.423681 0.042027 0.050 Uiso 1 1 calc R U . . .
H21B H 0.348851 0.365432 0.028828 0.050 Uiso 1 1 calc R U . . .
H21C H 0.454610 0.399929 -0.032300 0.050 Uiso 1 1 calc R U . . .
C22A C -0.1125(5) 0.4657(4) 0.3918(3) 0.0255(13) Uani 1 1 d . . . . .
C23A C -0.2457(5) 0.4337(5) 0.3957(3) 0.0341(15) Uani 1 1 d . . . . .
H23A H -0.227282 0.354274 0.397694 0.051 Uiso 1 1 calc R U . . .
H23B H -0.292985 0.472594 0.355300 0.051 Uiso 1 1 calc R U . . .
H23C H -0.302466 0.453823 0.436650 0.051 Uiso 1 1 calc R U . . .
C24A C -0.0395(5) 0.4022(4) 0.4541(3) 0.0306(14) Uani 1 1 d . . . . .
H24A H 0.047964 0.419878 0.451515 0.046 Uiso 1 1 calc R U . . .
H24B H -0.024666 0.323208 0.455546 0.046 Uiso 1 1 calc R U . . .
H24C H -0.094699 0.422739 0.495308 0.046 Uiso 1 1 calc R U . . .
C25A C -0.1419(6) 0.5895(4) 0.3946(3) 0.0332(15) Uani 1 1 d . . . . .
H25A H -0.193497 0.632852 0.356461 0.050 Uiso 1 1 calc R U . . .
H25B H -0.056253 0.610194 0.391613 0.050 Uiso 1 1 calc R U . . .
H25C H -0.194655 0.603927 0.437644 0.050 Uiso 1 1 calc R U . . .
C26A C -0.0308(5) 0.5578(5) 0.1283(3) 0.0303(14) Uani 1 1 d . . . . .
C27A C 0.0757(6) 0.5300(5) 0.0696(3) 0.0333(15) Uani 1 1 d . . . . .
H27A H 0.048542 0.581346 0.027698 0.050 Uiso 1 1 calc R U . . .
H27B H 0.083608 0.454780 0.063483 0.050 Uiso 1 1 calc R U . . .
H27C H 0.163184 0.536011 0.079846 0.050 Uiso 1 1 calc R U . . .
C28A C -0.1658(6) 0.5490(5) 0.1108(3) 0.0409(16) Uani 1 1 d . . . . .
H28A H -0.159025 0.473036 0.106835 0.061 Uiso 1 1 calc R U . . .
H28B H -0.188948 0.597716 0.067533 0.061 Uiso 1 1 calc R U . . .
H28C H -0.236400 0.570750 0.146907 0.061 Uiso 1 1 calc R U . . .
C29A C -0.0395(6) 0.6775(4) 0.1344(3) 0.0390(16) Uani 1 1 d . . . . .
H29A H -0.062687 0.726247 0.091138 0.058 Uiso 1 1 calc R U . . .
H29B H 0.048140 0.682339 0.145332 0.058 Uiso 1 1 calc R U . . .
H29C H -0.109344 0.699790 0.170641 0.058 Uiso 1 1 calc R U . . .
O1B O 0.3316(4) 0.4523(3) 0.4130(2) 0.0330(10) Uani 1 1 d . . . . .
O2B O 1.1414(4) -0.0772(3) 0.23889(19) 0.0297(10) Uani 1 1 d . . . . .
C1B C 0.4181(5) 0.4126(4) 0.3694(3) 0.0237(13) Uani 1 1 d . . . . .
C01G C 1.0980(6) -0.0453(5) 0.0869(3) 0.0338(15) Uani 1 1 d . . . . .
H01A H 1.118629 -0.106640 0.125079 0.051 Uiso 1 1 calc R U . . .
H01B H 1.155793 -0.064420 0.046050 0.051 Uiso 1 1 calc R U . . .
H01C H 1.002740 -0.030351 0.078568 0.051 Uiso 1 1 calc R U . . .
C2B C 0.4369(5) 0.4775(4) 0.3014(3) 0.0266(14) Uani 1 1 d . . . . .
C3B C 0.5024(5) 0.2971(4) 0.3857(3) 0.0259(13) Uani 1 1 d . . . . .
C4B C 0.5320(5) 0.4298(4) 0.2547(3) 0.0271(13) Uani 1 1 d . . . . .
H4B H 0.540413 0.469996 0.209724 0.033 Uiso 1 1 calc R U . . .
C5B C 0.5970(5) 0.2583(4) 0.3361(3) 0.0263(13) Uani 1 1 d . . . . .
H5B H 0.650978 0.185026 0.345769 0.032 Uiso 1 1 calc R U . . .
C6B C 0.6191(5) 0.3221(4) 0.2707(3) 0.0255(13) Uani 1 1 d . . . . .
C7B C 0.7242(5) 0.2869(4) 0.2214(3) 0.0287(14) Uani 1 1 d . . . . .
H7B H 0.711068 0.325672 0.176317 0.034 Uiso 1 1 calc R U . . .
C8B C 0.8452(5) 0.2040(4) 0.2278(3) 0.0272(13) Uani 1 1 d . . . . .
C9B C 0.9265(5) 0.1756(4) 0.1671(3) 0.0305(14) Uani 1 1 d . . . . .
H9B H 0.902644 0.220015 0.124545 0.037 Uiso 1 1 calc R U . . .
C10B C 0.8995(5) 0.1514(4) 0.2912(3) 0.0274(14) Uani 1 1 d . . . . .
H10B H 0.857877 0.179694 0.331134 0.033 Uiso 1 1 calc R U . . .
C11B C 1.0362(5) 0.0880(4) 0.1680(3) 0.0262(13) Uani 1 1 d . . . . .
C12B C 1.0083(5) 0.0626(4) 0.2972(3) 0.0288(14) Uani 1 1 d . . . . .
C13B C 1.0673(5) 0.0178(4) 0.2348(3) 0.0270(14) Uani 1 1 d . . . . .
C14B C 0.3595(5) 0.5998(4) 0.2842(3) 0.0271(13) Uani 1 1 d . . . . .
C15B C 0.3911(6) 0.6514(4) 0.2105(3) 0.0364(16) Uani 1 1 d . . . . .
H15D H 0.366961 0.610953 0.179913 0.055 Uiso 1 1 calc R U . . .
H15E H 0.487961 0.648258 0.202119 0.055 Uiso 1 1 calc R U . . .
H15F H 0.338669 0.728249 0.202015 0.055 Uiso 1 1 calc R U . . .
C16B C 0.2060(5) 0.6142(5) 0.2958(3) 0.0347(15) Uani 1 1 d . . . . .
H16D H 0.181753 0.583005 0.343063 0.052 Uiso 1 1 calc R U . . .
H16E H 0.177923 0.576206 0.265045 0.052 Uiso 1 1 calc R U . . .
H16F H 0.160027 0.692610 0.286623 0.052 Uiso 1 1 calc R U . . .
C17B C 0.4030(6) 0.6625(5) 0.3307(3) 0.0373(16) Uani 1 1 d . . . . .
H17D H 0.501147 0.653392 0.323244 0.056 Uiso 1 1 calc R U . . .
H17E H 0.378537 0.633443 0.378395 0.056 Uiso 1 1 calc R U . . .
H17F H 0.356900 0.740782 0.320194 0.056 Uiso 1 1 calc R U . . .
C18B C 0.4840(5) 0.2290(4) 0.4563(3) 0.0267(14) Uani 1 1 d . . . . .
C19B C 0.3400(5) 0.2122(5) 0.4716(3) 0.0311(14) Uani 1 1 d . . . . .
H19D H 0.322588 0.174421 0.437522 0.047 Uiso 1 1 calc R U . . .
H19E H 0.274202 0.283778 0.469947 0.047 Uiso 1 1 calc R U . . .
H19F H 0.331287 0.167653 0.516981 0.047 Uiso 1 1 calc R U . . .
C20B C 0.5132(6) 0.2846(5) 0.5109(3) 0.0324(14) Uani 1 1 d . . . . .
H20D H 0.448868 0.356705 0.510159 0.049 Uiso 1 1 calc R U . . .
H20E H 0.605663 0.293851 0.501558 0.049 Uiso 1 1 calc R U . . .
H20F H 0.503685 0.238752 0.555771 0.049 Uiso 1 1 calc R U . . .
C21B C 0.5827(5) 0.1136(4) 0.4634(3) 0.0320(14) Uani 1 1 d . . . . .
H21D H 0.675984 0.120729 0.453451 0.048 Uiso 1 1 calc R U . . .
H21E H 0.563826 0.073006 0.431296 0.048 Uiso 1 1 calc R U . . .
H21F H 0.570827 0.073711 0.509974 0.048 Uiso 1 1 calc R U . . .
C22B C 1.1246(5) 0.0576(4) 0.1043(3) 0.0279(14) Uani 1 1 d . . . . .
C23B C 1.0946(6) 0.1500(5) 0.0430(3) 0.0353(15) Uani 1 1 d . . . . .
H23D H 1.155084 0.128942 0.003261 0.053 Uiso 1 1 calc R U . . .
H23E H 1.109272 0.217174 0.052940 0.053 Uiso 1 1 calc R U . . .
H23F H 1.000350 0.163300 0.033358 0.053 Uiso 1 1 calc R U . . .
C24B C 1.2747(5) 0.0359(5) 0.1154(3) 0.0327(14) Uani 1 1 d . . . . .
H24D H 1.289732 0.099462 0.129997 0.049 Uiso 1 1 calc R U . . .
H24E H 1.330345 0.023813 0.072791 0.049 Uiso 1 1 calc R U . . .
H24F H 1.299816 -0.029458 0.150627 0.049 Uiso 1 1 calc R U . . .
C25B C 1.0680(5) 0.0074(4) 0.3645(3) 0.0264(13) Uani 1 1 d . . . . .
C26B C 1.0200(6) 0.0839(4) 0.4175(3) 0.0322(14) Uani 1 1 d . . . . .
H26A H 0.922642 0.093091 0.429909 0.048 Uiso 1 1 calc R U . . .
H26B H 1.037852 0.155669 0.398086 0.048 Uiso 1 1 calc R U . . .
H26C H 1.068983 0.051515 0.458155 0.048 Uiso 1 1 calc R U . . .
C27B C 1.0233(6) -0.0987(4) 0.3915(3) 0.0357(15) Uani 1 1 d . . . . .
H27D H 1.052493 -0.147207 0.357690 0.054 Uiso 1 1 calc R U . . .
H27E H 0.924491 -0.081449 0.400122 0.054 Uiso 1 1 calc R U . . .
H27F H 1.064398 -0.135595 0.433947 0.054 Uiso 1 1 calc R U . . .
C28B C 1.2232(5) -0.0181(5) 0.3567(3) 0.0363(15) Uani 1 1 d . . . . .
H28D H 1.251607 0.049833 0.338368 0.054 Uiso 1 1 calc R U . . .
H28E H 1.259258 -0.070496 0.325527 0.054 Uiso 1 1 calc R U . . .
H28F H 1.257933 -0.050100 0.401271 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.253(6) . ?
O2A C13A 1.237(6) . ?
C1A C2A 1.463(8) . ?
C1A C3A 1.488(8) . ?
C2A C4A 1.362(7) . ?
C2A C14A 1.542(7) . ?
C3A C5A 1.367(7) . ?
C3A C18A 1.519(8) . ?
C4A H4A 0.9500 . ?
C4A C6A 1.434(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.424(8) . ?
C6A C7A 1.416(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.406(7) . ?
C8A C9A 1.437(8) . ?
C8A C10A 1.426(8) . ?
C9A H9A 0.9500 . ?
C9A C11A 1.365(7) . ?
C10A H10A 0.9500 . ?
C10A C12A 1.369(7) . ?
C11A C13A 1.478(8) . ?
C11A C22A 1.532(8) . ?
C12A C13A 1.486(8) . ?
C12A C26A 1.524(8) . ?
C14A C15A 1.532(7) . ?
C14A C16A 1.530(7) . ?
C14A C17A 1.520(8) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.534(7) . ?
C18A C20A 1.534(8) . ?
C18A C21A 1.544(7) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.525(8) . ?
C22A C24A 1.521(8) . ?
C22A C25A 1.549(7) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.527(7) . ?
C26A C28A 1.522(8) . ?
C26A C29A 1.547(8) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O1B C1B 1.243(6) . ?
O2B C13B 1.244(6) . ?
C1B C2B 1.466(8) . ?
C1B C3B 1.497(7) . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C01G C22B 1.538(7) . ?
C2B C4B 1.369(7) . ?
C2B C14B 1.548(7) . ?
C3B C5B 1.366(7) . ?
C3B C18B 1.524(8) . ?
C4B H4B 0.9500 . ?
C4B C6B 1.430(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.425(8) . ?
C6B C7B 1.408(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.403(7) . ?
C8B C9B 1.437(8) . ?
C8B C10B 1.428(8) . ?
C9B H9B 0.9500 . ?
C9B C11B 1.360(7) . ?
C10B H10B 0.9500 . ?
C10B C12B 1.362(7) . ?
C11B C13B 1.479(8) . ?
C11B C22B 1.522(7) . ?
C12B C13B 1.477(7) . ?
C12B C25B 1.523(8) . ?
C14B C15B 1.525(8) . ?
C14B C16B 1.532(8) . ?
C14B C17B 1.538(7) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.537(8) . ?
C18B C20B 1.535(7) . ?
C18B C21B 1.544(7) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.527(8) . ?
C22B C24B 1.536(7) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.541(7) . ?
C25B C27B 1.527(8) . ?
C25B C28B 1.535(7) . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A C2A 120.6(5) . . ?
O1A C1A C3A 119.8(5) . . ?
C2A C1A C3A 119.6(5) . . ?
C1A C2A C14A 121.0(5) . . ?
C4A C2A C1A 118.1(5) . . ?
C4A C2A C14A 120.9(5) . . ?
C1A C3A C18A 120.2(5) . . ?
C5A C3A C1A 117.8(5) . . ?
C5A C3A C18A 122.0(5) . . ?
C2A C4A H4A 118.3 . . ?
C2A C4A C6A 123.4(6) . . ?
C6A C4A H4A 118.3 . . ?
C3A C5A H5A 118.4 . . ?
C3A C5A C6A 123.2(5) . . ?
C6A C5A H5A 118.4 . . ?
C5A C6A C4A 117.6(5) . . ?
C7A C6A C4A 115.8(5) . . ?
C7A C6A C5A 126.4(5) . . ?
C6A C7A H7A 113.4 . . ?
C8A C7A C6A 133.3(6) . . ?
C8A C7A H7A 113.4 . . ?
C7A C8A C9A 117.2(5) . . ?
C7A C8A C10A 125.4(5) . . ?
C10A C8A C9A 117.4(5) . . ?
C8A C9A H9A 118.2 . . ?
C11A C9A C8A 123.7(6) . . ?
C11A C9A H9A 118.2 . . ?
C8A C10A H10A 118.3 . . ?
C12A C10A C8A 123.4(5) . . ?
C12A C10A H10A 118.3 . . ?
C9A C11A C13A 117.9(5) . . ?
C9A C11A C22A 122.2(5) . . ?
C13A C11A C22A 119.8(4) . . ?
C10A C12A C13A 118.0(5) . . ?
C10A C12A C26A 122.6(5) . . ?
C13A C12A C26A 119.4(4) . . ?
O2A C13A C11A 120.7(5) . . ?
O2A C13A C12A 120.0(5) . . ?
C11A C13A C12A 119.3(5) . . ?
C15A C14A C2A 108.4(4) . . ?
C16A C14A C2A 110.6(5) . . ?
C16A C14A C15A 110.8(4) . . ?
C17A C14A C2A 111.8(4) . . ?
C17A C14A C15A 107.6(5) . . ?
C17A C14A C16A 107.6(5) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C3A C18A C19A 110.4(4) . . ?
C3A C18A C20A 110.7(4) . . ?
C3A C18A C21A 112.2(4) . . ?
C19A C18A C20A 109.6(4) . . ?
C19A C18A C21A 106.5(4) . . ?
C20A C18A C21A 107.3(5) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C11A C22A C25A 109.9(5) . . ?
C23A C22A C11A 109.6(4) . . ?
C23A C22A C25A 109.5(4) . . ?
C24A C22A C11A 111.9(4) . . ?
C24A C22A C23A 108.5(5) . . ?
C24A C22A C25A 107.3(4) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C12A C26A C27A 111.5(4) . . ?
C12A C26A C29A 107.9(4) . . ?
C27A C26A C29A 106.7(5) . . ?
C28A C26A C12A 112.0(5) . . ?
C28A C26A C27A 108.4(5) . . ?
C28A C26A C29A 110.1(5) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O1B C1B C2B 120.5(5) . . ?
O1B C1B C3B 120.0(5) . . ?
C2B C1B C3B 119.4(5) . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
C22B C01G H01A 109.5 . . ?
C22B C01G H01B 109.5 . . ?
C22B C01G H01C 109.5 . . ?
C1B C2B C14B 121.0(5) . . ?
C4B C2B C1B 118.5(5) . . ?
C4B C2B C14B 120.4(5) . . ?
C1B C3B C18B 119.9(5) . . ?
C5B C3B C1B 117.5(5) . . ?
C5B C3B C18B 122.6(5) . . ?
C2B C4B H4B 118.6 . . ?
C2B C4B C6B 122.8(6) . . ?
C6B C4B H4B 118.6 . . ?
C3B C5B H5B 118.3 . . ?
C3B C5B C6B 123.4(5) . . ?
C6B C5B H5B 118.3 . . ?
C5B C6B C4B 118.2(5) . . ?
C7B C6B C4B 117.8(5) . . ?
C7B C6B C5B 124.0(5) . . ?
C6B C7B H7B 114.6 . . ?
C8B C7B C6B 130.7(6) . . ?
C8B C7B H7B 114.6 . . ?
C7B C8B C9B 118.8(5) . . ?
C7B C8B C10B 124.1(5) . . ?
C10B C8B C9B 116.9(5) . . ?
C8B C9B H9B 118.6 . . ?
C11B C9B C8B 122.9(6) . . ?
C11B C9B H9B 118.6 . . ?
C8B C10B H10B 118.5 . . ?
C12B C10B C8B 123.1(5) . . ?
C12B C10B H10B 118.5 . . ?
C9B C11B C13B 117.2(5) . . ?
C9B C11B C22B 123.6(5) . . ?
C13B C11B C22B 119.1(4) . . ?
C10B C12B C13B 117.2(5) . . ?
C10B C12B C25B 123.3(5) . . ?
C13B C12B C25B 119.6(5) . . ?
O2B C13B C11B 121.2(5) . . ?
O2B C13B C12B 120.1(5) . . ?
C12B C13B C11B 118.6(5) . . ?
C15B C14B C2B 112.7(4) . . ?
C15B C14B C16B 107.3(5) . . ?
C15B C14B C17B 108.2(4) . . ?
C16B C14B C2B 111.5(5) . . ?
C16B C14B C17B 109.5(4) . . ?
C17B C14B C2B 107.7(4) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C3B C18B C19B 111.2(4) . . ?
C3B C18B C20B 110.5(4) . . ?
C3B C18B C21B 111.9(4) . . ?
C19B C18B C21B 106.9(4) . . ?
C20B C18B C19B 109.6(5) . . ?
C20B C18B C21B 106.5(4) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11B C22B C01G 110.1(5) . . ?
C11B C22B C23B 111.5(4) . . ?
C11B C22B C24B 110.1(4) . . ?
C23B C22B C01G 107.7(4) . . ?
C23B C22B C24B 107.7(5) . . ?
C24B C22B C01G 109.8(4) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C12B C25B C26B 110.6(4) . . ?
C12B C25B C27B 109.5(4) . . ?
C12B C25B C28B 111.6(5) . . ?
C27B C25B C26B 109.1(5) . . ?
C27B C25B C28B 109.6(4) . . ?
C28B C25B C26B 106.2(4) . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C4A 176.1(5) . . . . ?
O1A C1A C2A C14A -6.1(8) . . . . ?
O1A C1A C3A C5A -177.8(5) . . . . ?
O1A C1A C3A C18A 2.8(7) . . . . ?
C1A C2A C4A C6A 5.2(8) . . . . ?
C1A C2A C14A C15A -60.7(6) . . . . ?
C1A C2A C14A C16A 61.0(6) . . . . ?
C1A C2A C14A C17A -179.1(5) . . . . ?
C1A C3A C5A C6A -1.9(7) . . . . ?
C1A C3A C18A C19A 58.1(6) . . . . ?
C1A C3A C18A C20A -63.5(6) . . . . ?
C1A C3A C18A C21A 176.7(5) . . . . ?
C2A C1A C3A C5A 1.1(7) . . . . ?
C2A C1A C3A C18A -178.3(5) . . . . ?
C2A C4A C6A C5A -5.8(8) . . . . ?
C2A C4A C6A C7A 170.3(5) . . . . ?
C3A C1A C2A C4A -2.7(7) . . . . ?
C3A C1A C2A C14A 175.1(5) . . . . ?
C3A C5A C6A C4A 4.0(8) . . . . ?
C3A C5A C6A C7A -171.6(5) . . . . ?
C4A C2A C14A C15A 117.1(6) . . . . ?
C4A C2A C14A C16A -121.3(6) . . . . ?
C4A C2A C14A C17A -1.4(7) . . . . ?
C4A C6A C7A C8A -159.7(6) . . . . ?
C5A C3A C18A C19A -121.3(5) . . . . ?
C5A C3A C18A C20A 117.1(5) . . . . ?
C5A C3A C18A C21A -2.7(7) . . . . ?
C5A C6A C7A C8A 16.0(9) . . . . ?
C6A C7A C8A C9A -179.2(5) . . . . ?
C6A C7A C8A C10A 1.8(10) . . . . ?
C7A C8A C9A C11A -177.6(5) . . . . ?
C7A C8A C10A C12A -178.5(5) . . . . ?
C8A C9A C11A C13A -1.1(8) . . . . ?
C8A C9A C11A C22A -179.9(5) . . . . ?
C8A C10A C12A C13A -6.3(8) . . . . ?
C8A C10A C12A C26A 171.7(5) . . . . ?
C9A C8A C10A C12A 2.6(8) . . . . ?
C9A C11A C13A O2A 175.3(5) . . . . ?
C9A C11A C13A C12A -2.7(7) . . . . ?
C9A C11A C22A C23A -116.5(6) . . . . ?
C9A C11A C22A C24A 3.9(7) . . . . ?
C9A C11A C22A C25A 123.1(5) . . . . ?
C10A C8A C9A C11A 1.4(8) . . . . ?
C10A C12A C13A O2A -171.7(5) . . . . ?
C10A C12A C13A C11A 6.3(7) . . . . ?
C10A C12A C26A C27A -1.3(7) . . . . ?
C10A C12A C26A C28A 120.4(6) . . . . ?
C10A C12A C26A C29A -118.2(5) . . . . ?
C13A C11A C22A C23A 64.7(6) . . . . ?
C13A C11A C22A C24A -174.9(5) . . . . ?
C13A C11A C22A C25A -55.7(6) . . . . ?
C13A C12A C26A C27A 176.6(5) . . . . ?
C13A C12A C26A C28A -61.7(6) . . . . ?
C13A C12A C26A C29A 59.7(6) . . . . ?
C14A C2A C4A C6A -172.6(5) . . . . ?
C18A C3A C5A C6A 177.6(5) . . . . ?
C22A C11A C13A O2A -5.9(8) . . . . ?
C22A C11A C13A C12A 176.1(5) . . . . ?
C26A C12A C13A O2A 10.2(8) . . . . ?
C26A C12A C13A C11A -171.8(5) . . . . ?
O1B C1B C2B C4B -179.0(5) . . . . ?
O1B C1B C2B C14B 5.6(7) . . . . ?
O1B C1B C3B C5B -179.2(5) . . . . ?
O1B C1B C3B C18B -1.2(7) . . . . ?
C1B C2B C4B C6B -4.0(7) . . . . ?
C1B C2B C14B C15B -178.7(5) . . . . ?
C1B C2B C14B C16B -58.1(6) . . . . ?
C1B C2B C14B C17B 62.1(6) . . . . ?
C1B C3B C5B C6B 0.2(7) . . . . ?
C1B C3B C18B C19B 62.0(6) . . . . ?
C1B C3B C18B C20B -60.0(6) . . . . ?
C1B C3B C18B C21B -178.5(5) . . . . ?
C2B C1B C3B C5B 1.9(7) . . . . ?
C2B C1B C3B C18B 179.8(5) . . . . ?
C2B C4B C6B C5B 6.0(8) . . . . ?
C2B C4B C6B C7B -172.1(5) . . . . ?
C3B C1B C2B C4B 0.0(7) . . . . ?
C3B C1B C2B C14B -175.4(5) . . . . ?
C3B C5B C6B C4B -4.0(8) . . . . ?
C3B C5B C6B C7B 174.0(5) . . . . ?
C4B C2B C14B C15B 6.0(7) . . . . ?
C4B C2B C14B C16B 126.6(5) . . . . ?
C4B C2B C14B C17B -113.3(6) . . . . ?
C4B C6B C7B C8B 159.2(5) . . . . ?
C5B C3B C18B C19B -120.2(5) . . . . ?
C5B C3B C18B C20B 117.9(5) . . . . ?
C5B C3B C18B C21B -0.7(7) . . . . ?
C5B C6B C7B C8B -18.7(9) . . . . ?
C6B C7B C8B C9B 171.7(5) . . . . ?
C6B C7B C8B C10B -13.7(9) . . . . ?
C7B C8B C9B C11B -171.8(5) . . . . ?
C7B C8B C10B C12B 172.1(5) . . . . ?
C8B C9B C11B C13B 2.5(8) . . . . ?
C8B C9B C11B C22B -179.1(5) . . . . ?
C8B C10B C12B C13B -2.5(8) . . . . ?
C8B C10B C12B C25B 179.0(5) . . . . ?
C9B C8B C10B C12B -13.3(8) . . . . ?
C9B C11B C13B O2B 161.4(5) . . . . ?
C9B C11B C13B C12B -18.6(7) . . . . ?
C9B C11B C22B C01G -106.8(6) . . . . ?
C9B C11B C22B C23B 12.6(7) . . . . ?
C9B C11B C22B C24B 132.0(5) . . . . ?
C10B C8B C9B C11B 13.2(8) . . . . ?
C10B C12B C13B O2B -161.4(5) . . . . ?
C10B C12B C13B C11B 18.6(7) . . . . ?
C10B C12B C25B C26B -17.4(7) . . . . ?
C10B C12B C25B C27B 102.9(6) . . . . ?
C10B C12B C25B C28B -135.5(5) . . . . ?
C13B C11B C22B C01G 71.5(6) . . . . ?
C13B C11B C22B C23B -169.1(5) . . . . ?
C13B C11B C22B C24B -49.6(6) . . . . ?
C13B C12B C25B C26B 164.1(5) . . . . ?
C13B C12B C25B C27B -75.6(6) . . . . ?
C13B C12B C25B C28B 46.0(7) . . . . ?
C14B C2B C4B C6B 171.5(5) . . . . ?
C18B C3B C5B C6B -177.6(5) . . . . ?
C22B C11B C13B O2B -17.1(7) . . . . ?
C22B C11B C13B C12B 162.9(5) . . . . ?
C25B C12B C13B O2B 17.2(8) . . . . ?
C25B C12B C13B C11B -162.8(5) . . . . ?

_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 3.007
_oxdiff_exptl_absorpt_empirical_full_min 0.289
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5983(19) 20730 6196 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4017(19) 20780 6196 nmt -1.0005 0.0061 -0.0063 -0.0367 -0.4710 -0.4976
0.1091 -1.5653 0.4732

_twin_special_details            
;
Component 2 rotated by 179.9926° 
 around [-0.00 -0.32 0.95] (reciprocal) or [0.05 -0.73 0.68] (direct)
;


