# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_395-2_tw
_database_code_depnum_ccdc_archive 'CCDC 2009628'
loop_
_audit_author_name
_audit_author_address
'YANG YUAN-YONG'
;GUIZHOU MEDICAL UNIVERSITY
China
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.08.16 svn.r3652 for OlexSys, GUI svn.r5895)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16.5 H18 Cl0.5 N1.5 O3)'
_chemical_formula_sum            'C33 H36 Cl N3 O6'
_chemical_formula_weight         606.10
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7532(4)
_cell_length_b                   22.6105(9)
_cell_length_c                   13.3665(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.588(4)
_cell_angle_gamma                90
_cell_volume                     3243.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      73.3960
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            10317
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.645
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -4.00   1.00    1.00    --   40.98 -57.00 -90.00   26
  2  ω     32.00 125.00   1.00    2.00    --  106.95 -30.00  30.00   93
  3  ω     82.00 109.00   1.00    2.00    --  106.95 -45.00 150.00   27
  4  ω     54.00 133.00   1.00    2.00    --  106.95 -45.00 -60.00   79
  5  ω     80.00 152.00   1.00    2.00    --  106.95  30.00-150.00   72
  6  ω    126.00 175.00   1.00    2.00    --  106.95  30.00-180.00   49
  7  ω    125.00 170.00   1.00    2.00    --  106.95 125.00  90.00   45
  8  ω     33.00 135.00   1.00    2.00    --  106.95 -30.00-150.00  102
  9  ω    -49.00  -3.00   1.00    1.00    --  -40.98 125.00 150.00   46
 10  ω   -104.00 -21.00   1.00    1.00    --  -40.98 -38.00 -60.00   83
 11  ω    -68.00  19.00   1.00    1.00    --  -40.98  57.00 120.00   87
 12  ω    -75.00 -24.00   1.00    2.00    --  -41.23 -38.00 150.00   51
 13  ω    -90.00 -20.00   1.00    2.00    --  -41.23 -38.00-150.00   70
 14  ω    -33.00  34.00   1.00    2.00    --   41.23 -38.00 -30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0722538000
_diffrn_orient_matrix_UB_12      0.0540775000
_diffrn_orient_matrix_UB_13      -0.0359984000
_diffrn_orient_matrix_UB_21      0.0973644000
_diffrn_orient_matrix_UB_22      -0.0079212000
_diffrn_orient_matrix_UB_23      0.0886107000
_diffrn_orient_matrix_UB_31      0.0767054000
_diffrn_orient_matrix_UB_32      -0.0406817000
_diffrn_orient_matrix_UB_33      -0.0648530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.595
_reflns_number_gt                9680
_reflns_number_total             10317
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2018/3 (Sheldrick, 2008)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 3230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10317
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+11.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6402(13)
 0.3598(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C11, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C11 \\sim C16: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10B(H10C,H10D), C17B(H17C,H17D), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 N3B(H3B), N3(H3), C19B(H19B), C7B(H7B), C19(H19), C5(H5), C14(H14),
 C16B(H16B), C16(H16), C22B(H22B), C2(H2), C15B(H15B), C20B(H20B), C4(H4),
 C4B(H4B), C5B(H5B), C15(H15), C23B(H23B), C22(H22), C20(H20), C12(H12),
 C3(H3A), C12B(H12B), C23(H23), C14B(H14B), C6B(H6B), C13(H13), C13B(H13B)
5.c Idealised Me refined as rotating group:
 C27B(H27D,H27E,H27F), C28(H28A,H28B,H28C), C33B(H33D,H33E,H33F), C26B(H26D,
 H26E,H26F), C26(H26A,H26B,H26C), C32B(H32D,H32E,H32F), C28B(H28D,H28E,H28F),
 C32(H32A,H32B,H32C), C31B(H31D,H31E,H31F), C31(H31A,H31B,H31C), C27(H27A,H27B,
 H27C), C33(H33A,H33B,H33C)
;
_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
Cl1 Cl -0.03786(12) 0.29615(6) 1.17456(10) 0.0400(3) Uani 1 1 d . . . . .
Cl2 Cl -0.09173(12) 0.66270(7) 0.28278(9) 0.0419(4) Uani 1 1 d . . . . .
O2B O 0.5728(3) 0.63593(15) 0.6918(2) 0.0239(8) Uani 1 1 d . . . . .
O2 O 0.3925(3) 0.46537(14) 0.8649(2) 0.0275(8) Uani 1 1 d . . . . .
O3 O 0.5925(3) 0.36554(15) 0.7986(2) 0.0258(8) Uani 1 1 d . . . . .
O1 O 0.4433(3) 0.33006(15) 1.1151(2) 0.0316(9) Uani 1 1 d . . . . .
O6 O 0.2373(3) 0.41226(15) 0.4959(2) 0.0277(8) Uani 1 1 d . . . . .
O5B O 0.2773(3) 0.67947(14) 0.9223(2) 0.0291(9) Uani 1 1 d . . . . .
O6B O 0.2744(3) 0.58814(14) 0.9974(2) 0.0240(8) Uani 1 1 d . . . . .
O1B O 0.5865(3) 0.61313(15) 0.8587(2) 0.0313(9) Uani 1 1 d . . . . .
O3B O 0.3848(4) 0.66527(16) 0.3740(2) 0.0335(9) Uani 1 1 d . . . . .
O4B O 0.3552(3) 0.53716(14) 0.6322(2) 0.0289(9) Uani 1 1 d . . . . .
O4 O 0.5832(4) 0.39678(16) 0.6361(2) 0.0333(9) Uani 1 1 d . . . . .
N2B N 0.3966(3) 0.62580(17) 0.7707(2) 0.0207(9) Uani 1 1 d . . . . .
N1 N 0.4199(4) 0.39792(17) 0.9897(3) 0.0221(9) Uani 1 1 d . . . . .
N2 N 0.4058(3) 0.37913(17) 0.7190(3) 0.0205(9) Uani 1 1 d . . . . .
N1B N 0.3675(4) 0.60112(17) 0.5020(3) 0.0220(9) Uani 1 1 d . . . . .
O5 O 0.2975(4) 0.32227(16) 0.5589(3) 0.0444(11) Uani 1 1 d . . . . .
N3B N 0.3381(4) 0.59535(18) 0.8445(3) 0.0231(9) Uani 1 1 d . . . . .
H3B H 0.328572 0.557618 0.841303 0.028 Uiso 1 1 calc R U . . .
N3 N 0.3351(4) 0.40832(18) 0.6450(3) 0.0267(10) Uani 1 1 d . . . . .
H3 H 0.318442 0.445398 0.649306 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3527(4) 0.3654(2) 0.8149(3) 0.0206(11) Uani 1 1 d . . . . .
C8 C 0.3920(4) 0.4133(2) 0.8911(3) 0.0224(11) Uani 1 1 d . . . . .
C17 C 0.2059(4) 0.3694(2) 0.8016(3) 0.0232(11) Uani 1 1 d . . . . .
H17A H 0.182170 0.409682 0.784374 0.028 Uiso 1 1 calc R U . . .
H17B H 0.176704 0.344087 0.746394 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4255(5) 0.3390(2) 1.0262(4) 0.0268(12) Uani 1 1 d . . . . .
C24 C 0.5360(4) 0.38208(19) 0.7107(3) 0.0203(10) Uani 1 1 d . . . . .
C3B C 0.3869(4) 0.7076(2) 0.5363(3) 0.0221(11) Uani 1 1 d . . . . .
C1B C 0.3296(4) 0.63799(19) 0.6735(3) 0.0190(10) Uani 1 1 d . . . . .
C25 C 0.7298(4) 0.3580(2) 0.8085(3) 0.0286(12) Uani 1 1 d . . . . .
C8B C 0.3783(4) 0.6580(2) 0.4632(3) 0.0238(11) Uani 1 1 d . . . . .
C29B C 0.5274(4) 0.6243(2) 0.7798(3) 0.0216(11) Uani 1 1 d . . . . .
C9B C 0.3547(4) 0.5883(2) 0.6016(3) 0.0215(11) Uani 1 1 d . . . . .
C18 C 0.1437(4) 0.3514(2) 0.8937(4) 0.0268(12) Uani 1 1 d . . . . .
C10B C 0.3664(5) 0.5513(2) 0.4291(3) 0.0262(12) Uani 1 1 d . . . . .
H10C H 0.321052 0.563046 0.367280 0.031 Uiso 1 1 calc R U . . .
H10D H 0.323690 0.517655 0.456238 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5785(4) 0.4633(2) 1.0706(3) 0.0237(7) Uani 1 1 d . U . . .
C24B C 0.2961(4) 0.6273(2) 0.9227(3) 0.0249(11) Uani 1 1 d . . . . .
C2B C 0.3649(4) 0.6990(2) 0.6368(3) 0.0202(10) Uani 1 1 d . . . . .
C19B C 0.0871(5) 0.7000(2) 0.5472(4) 0.0301(13) Uani 1 1 d . . . . .
H19B H 0.112730 0.733523 0.583144 0.036 Uiso 1 1 calc R U . . .
C7B C 0.3717(5) 0.7474(2) 0.7020(4) 0.0291(13) Uani 1 1 d . . . . .
H7B H 0.358164 0.742199 0.769486 0.035 Uiso 1 1 calc R U . . .
C11B C 0.4975(5) 0.5333(2) 0.4070(3) 0.0263(12) Uani 1 1 d . . . . .
C1 C 0.3875(4) 0.3033(2) 0.8485(3) 0.0227(11) Uani 1 1 d . . . . .
C30B C 0.7088(4) 0.6426(2) 0.6832(4) 0.0281(12) Uani 1 1 d . . . . .
C17B C 0.1851(4) 0.6363(2) 0.6854(3) 0.0271(12) Uani 1 1 d . . . . .
H17C H 0.163556 0.598826 0.715008 0.033 Uiso 1 1 calc R U . . .
H17D H 0.163370 0.667483 0.731052 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1225(4) 0.3931(2) 0.9680(4) 0.0296(12) Uani 1 1 d . . . . .
H19 H 0.144138 0.432463 0.958935 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4149(4) 0.2916(2) 0.9496(3) 0.0246(11) Uani 1 1 d . . . . .
C5 C 0.4344(5) 0.2333(2) 0.9836(4) 0.0281(12) Uani 1 1 d . . . . .
H5 H 0.452105 0.225497 1.051282 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4415(4) 0.4470(2) 1.0645(3) 0.0234(11) Uani 1 1 d . . . . .
H10A H 0.417102 0.434276 1.129737 0.028 Uiso 1 1 calc R U . . .
H10B H 0.391621 0.481130 1.043958 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8295(5) 0.4955(2) 1.0831(4) 0.0328(13) Uani 1 1 d . . . . .
H14 H 0.912906 0.506643 1.088302 0.039 Uiso 1 1 calc R U . . .
C16B C 0.5620(5) 0.4936(2) 0.4699(4) 0.0297(13) Uani 1 1 d . . . . .
H16B H 0.524332 0.477164 0.524216 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0364(4) 0.3167(2) 1.0692(4) 0.0270(12) Uani 1 1 d . . . . .
C16 C 0.6644(4) 0.4296(2) 1.1256(3) 0.0255(7) Uani 1 1 d . U . . .
H16 H 0.637967 0.396413 1.159406 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2928(5) 0.3753(2) 0.5644(3) 0.0272(12) Uani 1 1 d . . . . .
C22B C 0.0056(5) 0.6005(3) 0.4400(4) 0.0336(13) Uani 1 1 d . . . . .
H22B H -0.025496 0.567254 0.405806 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3810(5) 0.2568(2) 0.7794(4) 0.0275(12) Uani 1 1 d . . . . .
H2 H 0.363308 0.264422 0.711625 0.033 Uiso 1 1 calc R U . . .
C18B C 0.1098(4) 0.6439(2) 0.5879(3) 0.0263(12) Uani 1 1 d . . . . .
C15B C 0.6840(5) 0.4785(2) 0.4508(4) 0.0346(14) Uani 1 1 d . . . . .
H15B H 0.729621 0.453843 0.495147 0.041 Uiso 1 1 calc R U . . .
C20B C 0.0256(4) 0.7057(2) 0.4518(4) 0.0302(13) Uani 1 1 d . . . . .
H20B H 0.010747 0.742905 0.423956 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4267(5) 0.1878(2) 0.9147(4) 0.0316(13) Uani 1 1 d . . . . .
H4 H 0.438748 0.149063 0.936358 0.038 Uiso 1 1 calc R U . . .
C21B C -0.0123(4) 0.6559(3) 0.4002(4) 0.0315(13) Uani 1 1 d . . . . .
C4B C 0.4136(5) 0.7639(2) 0.5005(4) 0.0308(13) Uani 1 1 d . . . . .
H4B H 0.427426 0.769338 0.433131 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1682(5) 0.3883(2) 0.4063(3) 0.0308(13) Uani 1 1 d . . . . .
C5B C 0.4194(6) 0.8120(2) 0.5657(4) 0.0345(14) Uani 1 1 d . . . . .
H5B H 0.437076 0.849548 0.541918 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7926(5) 0.4446(2) 1.1318(4) 0.0295(12) Uani 1 1 d . . . . .
H15 H 0.850649 0.421012 1.167461 0.035 Uiso 1 1 calc R U . . .
C23B C 0.0719(4) 0.5948(2) 0.5331(4) 0.0310(13) Uani 1 1 d . . . . .
H23B H 0.090611 0.557344 0.558306 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0579(5) 0.2754(2) 0.9954(4) 0.0338(14) Uani 1 1 d . . . . .
H22 H 0.035271 0.236128 1.003632 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0693(4) 0.3759(2) 1.0551(4) 0.0281(12) Uani 1 1 d . . . . .
H20 H 0.055423 0.403706 1.104331 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6175(5) 0.5145(2) 1.0238(4) 0.0277(12) Uani 1 1 d . . . . .
H12 H 0.559422 0.538838 0.989832 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4011(5) 0.1993(2) 0.8126(4) 0.0301(13) Uani 1 1 d . . . . .
H3A H 0.397597 0.168282 0.766855 0.036 Uiso 1 1 calc R U . . .
C27B C 0.0583(5) 0.6136(2) 1.0166(4) 0.0332(13) Uani 1 1 d . . . . .
H27D H 0.060412 0.647806 0.974115 0.050 Uiso 1 1 calc R U . . .
H27E H -0.003846 0.619082 1.064329 0.050 Uiso 1 1 calc R U . . .
H27F H 0.038193 0.579310 0.976500 0.050 Uiso 1 1 calc R U . . .
C12B C 0.5494(5) 0.5542(2) 0.3216(4) 0.0321(13) Uani 1 1 d . . . . .
H12B H 0.503712 0.579125 0.277931 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1126(5) 0.2929(2) 0.9098(4) 0.0329(13) Uani 1 1 d . . . . .
H23 H 0.129220 0.264710 0.861767 0.040 Uiso 1 1 calc R U . . .
C14B C 0.7375(5) 0.4996(3) 0.3673(4) 0.0378(14) Uani 1 1 d . . . . .
H14B H 0.818303 0.488610 0.354377 0.045 Uiso 1 1 calc R U . . .
C25B C 0.1844(4) 0.6053(2) 1.0715(3) 0.0234(11) Uani 1 1 d . . . . .
C6B C 0.3989(6) 0.8038(2) 0.6660(4) 0.0395(15) Uani 1 1 d . . . . .
H6B H 0.403157 0.835851 0.709575 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7467(5) 0.3343(3) 0.9146(4) 0.0405(15) Uani 1 1 d . . . . .
H28A H 0.722638 0.364110 0.960864 0.061 Uiso 1 1 calc R U . . .
H28B H 0.832463 0.324014 0.929253 0.061 Uiso 1 1 calc R U . . .
H28C H 0.695515 0.299905 0.920955 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7456(5) 0.5294(2) 1.0280(4) 0.0348(13) Uani 1 1 d . . . . .
H13 H 0.772484 0.562180 0.993346 0.042 Uiso 1 1 calc R U . . .
C33B C 0.7576(5) 0.6906(3) 0.7526(5) 0.0477(16) Uani 1 1 d . . . . .
H33D H 0.707051 0.725345 0.742748 0.071 Uiso 1 1 calc R U . . .
H33E H 0.842064 0.699658 0.738776 0.071 Uiso 1 1 calc R U . . .
H33F H 0.755018 0.677494 0.820796 0.071 Uiso 1 1 calc R U . . .
C26B C 0.1846(5) 0.5503(2) 1.1389(4) 0.0274(12) Uani 1 1 d . . . . .
H26D H 0.167692 0.515833 1.098407 0.041 Uiso 1 1 calc R U . . .
H26E H 0.121637 0.554409 1.186254 0.041 Uiso 1 1 calc R U . . .
H26F H 0.264715 0.546317 1.174198 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7698(6) 0.3118(3) 0.7336(4) 0.0405(15) Uani 1 1 d . . . . .
H26A H 0.722976 0.276131 0.741337 0.061 Uiso 1 1 calc R U . . .
H26B H 0.857019 0.303648 0.745662 0.061 Uiso 1 1 calc R U . . .
H26C H 0.754404 0.326641 0.666641 0.061 Uiso 1 1 calc R U . . .
C32B C 0.7734(5) 0.5830(3) 0.7037(4) 0.0430(16) Uani 1 1 d . . . . .
H32D H 0.763909 0.571521 0.772012 0.064 Uiso 1 1 calc R U . . .
H32E H 0.860375 0.586524 0.692533 0.064 Uiso 1 1 calc R U . . .
H32F H 0.736311 0.553514 0.659551 0.064 Uiso 1 1 calc R U . . .
C28B C 0.2254(5) 0.6589(2) 1.1320(4) 0.0388(14) Uani 1 1 d . . . . .
H28D H 0.307872 0.652515 1.161824 0.058 Uiso 1 1 calc R U . . .
H28E H 0.168962 0.665509 1.183692 0.058 Uiso 1 1 calc R U . . .
H28F H 0.225657 0.692887 1.088881 0.058 Uiso 1 1 calc R U . . .
C13B C 0.6694(6) 0.5379(3) 0.3014(4) 0.0410(15) Uani 1 1 d . . . . .
H13B H 0.704802 0.552239 0.244461 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1134(6) 0.4424(3) 0.3557(4) 0.0506(17) Uani 1 1 d . . . . .
H32A H 0.061774 0.462617 0.400692 0.076 Uiso 1 1 calc R U . . .
H32B H 0.064156 0.430948 0.296494 0.076 Uiso 1 1 calc R U . . .
H32C H 0.179318 0.468142 0.337608 0.076 Uiso 1 1 calc R U . . .
C31B C 0.7160(5) 0.6593(3) 0.5735(4) 0.0459(16) Uani 1 1 d . . . . .
H31D H 0.686084 0.627091 0.531951 0.069 Uiso 1 1 calc R U . . .
H31E H 0.800882 0.667825 0.560352 0.069 Uiso 1 1 calc R U . . .
H31F H 0.665523 0.693681 0.559108 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2616(7) 0.3596(3) 0.3398(4) 0.055(2) Uani 1 1 d . . . . .
H31A H 0.331463 0.385506 0.333958 0.083 Uiso 1 1 calc R U . . .
H31B H 0.222264 0.352326 0.274442 0.083 Uiso 1 1 calc R U . . .
H31C H 0.289810 0.322792 0.369047 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7906(6) 0.4168(3) 0.7978(5) 0.0473(17) Uani 1 1 d . . . . .
H27A H 0.774806 0.430939 0.730515 0.071 Uiso 1 1 calc R U . . .
H27B H 0.878859 0.412926 0.812221 0.071 Uiso 1 1 calc R U . . .
H27C H 0.757419 0.444334 0.843865 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0676(7) 0.3470(3) 0.4358(5) 0.0601(19) Uani 1 1 d . . . . .
H33A H 0.103282 0.309256 0.453360 0.090 Uiso 1 1 calc R U . . .
H33B H 0.006805 0.342406 0.380602 0.090 Uiso 1 1 calc R U . . .
H33C H 0.028167 0.363092 0.492298 0.090 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
Cl1 C21 1.726(5) . ?
Cl2 C21B 1.746(5) . ?
O2B C29B 1.328(5) . ?
O2B C30B 1.481(5) . ?
O2 C8 1.229(6) . ?
O3 C24 1.341(5) . ?
O3 C25 1.484(6) . ?
O1 C7 1.209(6) . ?
O6 C29 1.350(6) . ?
O6 C30 1.473(5) . ?
O5B C24B 1.197(6) . ?
O6B C24B 1.364(6) . ?
O6B C25B 1.480(6) . ?
O1B C29B 1.223(5) . ?
O3B C8B 1.209(5) . ?
O4B C9B 1.226(6) . ?
O4 C24 1.193(6) . ?
N2B N3B 1.385(5) . ?
N2B C1B 1.472(5) . ?
N2B C29B 1.405(6) . ?
N1 C8 1.378(6) . ?
N1 C7 1.418(6) . ?
N1 C10 1.501(6) . ?
N2 N3 1.378(5) . ?
N2 C9 1.469(6) . ?
N2 C24 1.413(6) . ?
N1B C8B 1.394(6) . ?
N1B C9B 1.377(6) . ?
N1B C10B 1.490(6) . ?
O5 C29 1.204(6) . ?
N3B H3B 0.8600 . ?
N3B C24B 1.370(6) . ?
N3 H3 0.8600 . ?
N3 C29 1.364(6) . ?
C9 C8 1.528(6) . ?
C9 C17 1.580(6) . ?
C9 C1 1.514(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.494(7) . ?
C7 C6 1.483(7) . ?
C3B C8B 1.488(6) . ?
C3B C2B 1.393(6) . ?
C3B C4B 1.396(7) . ?
C1B C9B 1.514(6) . ?
C1B C2B 1.520(6) . ?
C1B C17B 1.573(6) . ?
C25 C28 1.516(7) . ?
C25 C26 1.527(7) . ?
C25 C27 1.492(8) . ?
C18 C19 1.398(7) . ?
C18 C23 1.385(7) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.514(7) . ?
C11 C10 1.516(7) . ?
C11 C16 1.374(7) . ?
C11 C12 1.392(7) . ?
C2B C7B 1.398(6) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.394(7) . ?
C19B C20B 1.406(7) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.399(7) . ?
C11B C16B 1.387(7) . ?
C11B C12B 1.383(7) . ?
C1 C6 1.390(6) . ?
C1 C2 1.399(7) . ?
C30B C33B 1.502(8) . ?
C30B C32B 1.533(8) . ?
C30B C31B 1.521(7) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.501(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(7) . ?
C6 C5 1.405(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.392(8) . ?
C14 C13 1.363(8) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.394(8) . ?
C21 C22 1.388(7) . ?
C21 C20 1.399(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.416(7) . ?
C22B H22B 0.9300 . ?
C22B C21B 1.370(8) . ?
C22B C23B 1.400(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(7) . ?
C18B C23B 1.378(7) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.373(8) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.368(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.400(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.391(7) . ?
C30 C32 1.499(8) . ?
C30 C31 1.527(8) . ?
C30 C33 1.500(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.385(7) . ?
C15 H15 0.9300 . ?
C23B H23B 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.376(8) . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.416(7) . ?
C3 H3A 0.9300 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C27B C25B 1.513(7) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.384(8) . ?
C23 H23 0.9300 . ?
C14B H14B 0.9300 . ?
C14B C13B 1.409(8) . ?
C25B C26B 1.535(7) . ?
C25B C28B 1.508(7) . ?
C6B H6B 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C13 H13 0.9300 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C13B H13B 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C29B O2B C30B 120.5(3) . . ?
C24 O3 C25 120.2(4) . . ?
C29 O6 C30 120.2(4) . . ?
C24B O6B C25B 117.9(4) . . ?
N3B N2B C1B 120.2(3) . . ?
N3B N2B C29B 115.0(3) . . ?
C29B N2B C1B 120.8(3) . . ?
C8 N1 C7 124.6(4) . . ?
C8 N1 C10 117.7(4) . . ?
C7 N1 C10 117.6(4) . . ?
N3 N2 C9 120.0(4) . . ?
N3 N2 C24 115.2(3) . . ?
C24 N2 C9 121.3(3) . . ?
C8B N1B C10B 116.8(4) . . ?
C9B N1B C8B 124.8(4) . . ?
C9B N1B C10B 118.4(4) . . ?
N2B N3B H3B 121.1 . . ?
C24B N3B N2B 117.9(4) . . ?
C24B N3B H3B 121.1 . . ?
N2 N3 H3 121.7 . . ?
C29 N3 N2 116.5(4) . . ?
C29 N3 H3 121.7 . . ?
N2 C9 C8 109.0(4) . . ?
N2 C9 C17 109.3(3) . . ?
N2 C9 C1 110.6(4) . . ?
C8 C9 C17 105.6(4) . . ?
C1 C9 C8 113.9(4) . . ?
C1 C9 C17 108.2(4) . . ?
O2 C8 N1 120.7(4) . . ?
O2 C8 C9 119.6(4) . . ?
N1 C8 C9 119.6(4) . . ?
C9 C17 H17A 109.0 . . ?
C9 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C9 112.8(4) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O1 C7 N1 119.7(4) . . ?
O1 C7 C6 123.9(4) . . ?
N1 C7 C6 116.3(4) . . ?
O3 C24 N2 108.3(4) . . ?
O4 C24 O3 128.0(4) . . ?
O4 C24 N2 123.6(4) . . ?
C2B C3B C8B 121.4(4) . . ?
C2B C3B C4B 120.6(4) . . ?
C4B C3B C8B 118.0(4) . . ?
N2B C1B C9B 108.9(3) . . ?
N2B C1B C2B 109.7(3) . . ?
N2B C1B C17B 109.8(3) . . ?
C9B C1B C2B 114.3(4) . . ?
C9B C1B C17B 105.3(4) . . ?
C2B C1B C17B 108.8(4) . . ?
O3 C25 C28 100.6(4) . . ?
O3 C25 C26 109.8(4) . . ?
O3 C25 C27 109.2(4) . . ?
C28 C25 C26 110.5(4) . . ?
C27 C25 C28 112.1(4) . . ?
C27 C25 C26 113.8(5) . . ?
O3B C8B N1B 120.3(4) . . ?
O3B C8B C3B 122.7(4) . . ?
N1B C8B C3B 117.0(4) . . ?
O2B C29B N2B 109.9(4) . . ?
O1B C29B O2B 127.2(4) . . ?
O1B C29B N2B 122.9(4) . . ?
O4B C9B N1B 121.6(4) . . ?
O4B C9B C1B 119.0(4) . . ?
N1B C9B C1B 119.3(4) . . ?
C19 C18 C17 120.2(5) . . ?
C23 C18 C17 120.9(5) . . ?
C23 C18 C19 118.8(5) . . ?
N1B C10B H10C 109.4 . . ?
N1B C10B H10D 109.4 . . ?
N1B C10B C11B 111.2(4) . . ?
H10C C10B H10D 108.0 . . ?
C11B C10B H10C 109.4 . . ?
C11B C10B H10D 109.4 . . ?
C16 C11 C10 120.8(4) . . ?
C16 C11 C12 119.3(4) . . ?
C12 C11 C10 119.8(4) . . ?
O5B C24B O6B 127.3(4) . . ?
O5B C24B N3B 125.4(4) . . ?
O6B C24B N3B 107.2(4) . . ?
C3B C2B C1B 119.9(4) . . ?
C3B C2B C7B 119.1(4) . . ?
C7B C2B C1B 121.0(4) . . ?
C18B C19B H19B 120.1 . . ?
C18B C19B C20B 119.9(5) . . ?
C20B C19B H19B 120.1 . . ?
C2B C7B H7B 119.9 . . ?
C2B C7B C6B 120.1(4) . . ?
C6B C7B H7B 119.9 . . ?
C16B C11B C10B 119.4(4) . . ?
C12B C11B C10B 119.9(4) . . ?
C12B C11B C16B 120.6(5) . . ?
C6 C1 C9 120.0(4) . . ?
C6 C1 C2 119.8(4) . . ?
C2 C1 C9 120.0(4) . . ?
O2B C30B C33B 109.5(4) . . ?
O2B C30B C32B 109.6(4) . . ?
O2B C30B C31B 102.1(4) . . ?
C33B C30B C32B 112.8(4) . . ?
C33B C30B C31B 112.2(5) . . ?
C31B C30B C32B 110.0(5) . . ?
C1B C17B H17C 109.0 . . ?
C1B C17B H17D 109.0 . . ?
H17C C17B H17D 107.8 . . ?
C18B C17B C1B 113.1(4) . . ?
C18B C17B H17C 109.0 . . ?
C18B C17B H17D 109.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C1 C6 C7 122.3(4) . . ?
C1 C6 C5 120.8(4) . . ?
C5 C6 C7 116.9(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
N1 C10 C11 109.0(4) . . ?
N1 C10 H10A 109.9 . . ?
N1 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C11B C16B H16B 120.4 . . ?
C11B C16B C15B 119.2(5) . . ?
C15B C16B H16B 120.4 . . ?
C22 C21 Cl1 120.4(4) . . ?
C22 C21 C20 119.4(5) . . ?
C20 C21 Cl1 120.1(4) . . ?
C11 C16 H16 119.4 . . ?
C11 C16 C15 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
O6 C29 N3 108.0(4) . . ?
O5 C29 O6 126.4(4) . . ?
O5 C29 N3 125.5(4) . . ?
C21B C22B H22B 120.7 . . ?
C21B C22B C23B 118.6(5) . . ?
C23B C22B H22B 120.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C19B C18B C17B 121.0(4) . . ?
C23B C18B C19B 119.1(4) . . ?
C23B C18B C17B 119.7(5) . . ?
C16B C15B H15B 119.6 . . ?
C14B C15B C16B 120.7(5) . . ?
C14B C15B H15B 119.6 . . ?
C19B C20B H20B 120.3 . . ?
C21B C20B C19B 119.3(5) . . ?
C21B C20B H20B 120.3 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C22B C21B Cl2 118.6(4) . . ?
C20B C21B Cl2 119.6(4) . . ?
C20B C21B C22B 121.8(5) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0(4) . . ?
C5B C4B H4B 120.0 . . ?
O6 C30 C32 103.3(4) . . ?
O6 C30 C31 108.3(4) . . ?
O6 C30 C33 110.5(4) . . ?
C32 C30 C31 109.8(5) . . ?
C32 C30 C33 110.8(5) . . ?
C33 C30 C31 113.6(5) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.8(5) . . ?
C6B C5B H5B 120.1 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C22B C23B H23B 119.4 . . ?
C18B C23B C22B 121.1(5) . . ?
C18B C23B H23B 119.4 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0(5) . . ?
C13B C12B H12B 120.0 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C15B C14B H14B 120.2 . . ?
C15B C14B C13B 119.6(5) . . ?
C13B C14B H14B 120.2 . . ?
O6B C25B C27B 108.2(4) . . ?
O6B C25B C26B 101.7(4) . . ?
O6B C25B C28B 112.8(4) . . ?
C27B C25B C26B 110.8(4) . . ?
C28B C25B C27B 112.5(4) . . ?
C28B C25B C26B 110.3(4) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B C7B 120.4(5) . . ?
C5B C6B H6B 119.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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 . . ?
C12B C13B C14B 119.7(5) . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B H13B 120.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_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 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.593
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6402(13)
2 0.3598(13)

