# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mc256
_database_code_depnum_ccdc_archive 'CCDC 1995143'
loop_
_audit_author_name
_audit_author_address
'Nathan Halcovitch'
;Lancaster University
United Kingdom
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_STRVA01_mc256               
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: It is a non-chiral molecule in an acentric space group
;
# Added during the CSD deposition process: Monday 06 April 2020 01:06 PM
# end Validation Reply Form

_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N3 O5, C H4 O'
_chemical_formula_sum            'C29 H35 N3 O6'
_chemical_formula_weight         521.60
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H30N3O5
_chemical_oxdiff_usercomment     'Nick E amino macrocyle'
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'
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                   7.9726(2)
_cell_length_b                   30.0112(8)
_cell_length_c                   11.2602(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.176(3)
_cell_angle_gamma                90
_cell_volume                     2651.82(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    99.96(11)
_cell_measurement_theta_max      71.8890
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -27.00   1.00    9.84    --  -41.22  38.00  90.00   35
  2  ω    -88.00  -3.00   1.00    9.84    --  -41.22 125.00  90.00   85
  3  ω   -113.00 -18.00   1.00    9.84    --  -41.22 -57.00 -60.00   95
  4  ω    135.00 169.00   1.00   39.35    --  102.76  61.00  90.00   34
  5  ω     88.00 176.00   1.00   39.35    --  102.76  30.00-120.00   88
  6  ω     30.00 117.00   1.00   39.35    --  102.76-125.00  60.00   87
  7  ω     55.00 117.00   1.00   39.35    --  102.76-125.00-120.00   62
  8  ω    112.00 176.00   1.00   39.35    --  102.76 125.00-120.00   64
  9  ω    116.00 174.00   1.00   39.35    --  102.76 125.00  60.00   58
 10  ω    124.00 156.00   1.00   39.35    --  102.76 125.00-150.00   32
 11  ω     89.00 165.00   1.00   39.35    --  102.76  77.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493953000
_diffrn_orient_matrix_UB_12      -0.0055958000
_diffrn_orient_matrix_UB_13      0.1377735000
_diffrn_orient_matrix_UB_21      -0.0012445000
_diffrn_orient_matrix_UB_22      -0.0510077000
_diffrn_orient_matrix_UB_23      -0.0154819000
_diffrn_orient_matrix_UB_31      0.1899543000
_diffrn_orient_matrix_UB_32      0.0011527000
_diffrn_orient_matrix_UB_33      -0.0105774000
_diffrn_oxdiff_digest_frames     
;
0158a108fe08afca8a02618fff34d3970c00025e2aa
;
_diffrn_oxdiff_digest_hkl        
;
01027fc33e596a6e21c01fadada615066a094e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.961
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                7163
_reflns_number_total             7672
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.082
_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)+(0.1157P)²+1.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(3)
 0.5(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O6A-H6A = O6-H6
 0.8 with sigma of 0.02
 O3A-C17A \\sim O3A-C16A \\sim O5_$1-C20_$1 \\sim O5B_$1-C20_$1 \\sim
O5B_$1-C21_$1 \\sim O5_$1-
 C21_$1
 with sigma of 0.02
4. Others
 Sof(H20C)=Sof(H20D)=Sof(H21C)=Sof(H21D)=Sof(O5B)=1-FVAR(1)
 Sof(O5)=Sof(H20A)=Sof(H20B)=Sof(H21A)=Sof(H21B)=FVAR(1)
5.a Rotating group:
 N2(H2A,H2B), N2A(H2AA)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B), C21(H21C,H21D), C28(H28A,H28B),
  C9A(H9AA,H9AB), C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,
 H19D), C20A(H20E,H20F), C21A(H21E,H21F), C28A(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C0AA(H0AA), C24(H24), C26(H26), C27(H27), N1A(H1A), N3A(H3AA),
 C3A(H3AB), C5A(H5A), C7A(H7A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A),
 C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F)
5.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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 0.1340(4) 0.53946(13) 0.7043(3) 0.0250(8) Uani 1 1 d . . . . .
O2 O 0.0191(4) 0.52203(15) 0.0668(3) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.9566(4) 0.69555(14) 0.1345(3) 0.0307(8) Uani 1 1 d . . . . .
O4 O 1.1743(5) 0.71369(14) 0.3717(4) 0.0330(9) Uani 1 1 d . . . . .
O5 O 1.0033(6) 0.70731(17) 0.5695(4) 0.0290(17) Uani 0.749(15) 1 d D . P A 1
N1 N 0.3336(5) 0.57346(15) 0.6186(3) 0.0211(8) Uani 1 1 d . . . . .
H1 H 0.3678 0.5820 0.5540 0.025 Uiso 1 1 calc R . . . .
N2 N -0.3778(5) 0.51991(15) 0.3678(4) 0.0215(8) Uani 1 1 d . . . . .
H2A H -0.4175 0.5057 0.3018 0.026 Uiso 1 1 d GR . . . .
H2B H -0.3978 0.5042 0.4285 0.026 Uiso 1 1 d GR . . . .
N3 N 0.2320(5) 0.56806(15) 0.1469(3) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.2855 0.5817 0.2094 0.026 Uiso 1 1 calc R . . . .
C1 C 0.1838(5) 0.55190(17) 0.6124(4) 0.0207(9) Uani 1 1 d . . . . .
C2 C 0.0764(5) 0.54480(17) 0.4908(4) 0.0196(9) Uani 1 1 d . . . . .
C3 C -0.0955(6) 0.53570(17) 0.4859(4) 0.0198(9) Uani 1 1 d . . . . .
H3A H -0.1402 0.5352 0.5568 0.024 Uiso 1 1 calc R . . . .
C4 C -0.2020(5) 0.52737(16) 0.3757(4) 0.0201(9) Uani 1 1 d . . . . .
C5 C -0.1335(6) 0.52945(17) 0.2698(4) 0.0205(9) Uani 1 1 d . . . . .
H5 H -0.2025 0.5239 0.1957 0.025 Uiso 1 1 calc R . . . .
C6 C 0.0370(6) 0.53984(17) 0.2749(4) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.1443(5) 0.54691(17) 0.3837(4) 0.0201(9) Uani 1 1 d . . . . .
H7 H 0.2593 0.5529 0.3862 0.024 Uiso 1 1 calc R . . . .
C8 C 0.0965(5) 0.54215(18) 0.1549(4) 0.0209(9) Uani 1 1 d . . . . .
C9 C 0.2865(6) 0.57252(19) 0.0299(4) 0.0250(10) Uani 1 1 d . . . . .
H9A H 0.1893 0.5805 -0.0310 0.030 Uiso 1 1 calc R . . . .
H9B H 0.3297 0.5441 0.0073 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4231(6) 0.60751(18) 0.0340(4) 0.0197(9) Uani 1 1 d . . . . .
C11 C 0.5922(6) 0.59515(18) 0.0456(4) 0.0247(10) Uani 1 1 d . . . . .
H11 H 0.6220 0.5652 0.0510 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7187(6) 0.62763(19) 0.0491(5) 0.0254(10) Uani 1 1 d . . . . .
H12 H 0.8319 0.6190 0.0553 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6775(6) 0.67233(18) 0.0436(4) 0.0230(10) Uani 1 1 d . . . . .
C14 C 0.5080(6) 0.68490(18) 0.0314(4) 0.0254(10) Uani 1 1 d . . . . .
H14 H 0.4783 0.7149 0.0260 0.030 Uiso 1 1 calc R . . . .
C15 C 0.3823(6) 0.65247(19) 0.0274(5) 0.0263(10) Uani 1 1 d . . . . .
H15 H 0.2689 0.6611 0.0201 0.032 Uiso 1 1 calc R . . . .
C16 C 0.8130(6) 0.70797(19) 0.0459(5) 0.0272(11) Uani 1 1 d . . . . .
H16A H 0.8460 0.7104 -0.0327 0.033 Uiso 1 1 calc R . . . .
H16B H 0.7692 0.7366 0.0662 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0829(6) 0.72975(18) 0.1552(5) 0.0271(10) Uani 1 1 d . . . . .
H17A H 1.0330 0.7573 0.1776 0.032 Uiso 1 1 calc R . . . .
H17B H 1.1295 0.7350 0.0824 0.032 Uiso 1 1 calc R . . . .
C18 C 1.2230(6) 0.7143(2) 0.2566(5) 0.0331(12) Uani 1 1 d . . . . .
H18A H 1.2584 0.6846 0.2381 0.040 Uiso 1 1 calc R . . . .
H18B H 1.3205 0.7339 0.2598 0.040 Uiso 1 1 calc R . . . .
C19 C 1.0764(8) 0.6756(2) 0.3916(6) 0.0378(14) Uani 1 1 d . . . . .
H19A H 1.1284 0.6492 0.3640 0.045 Uiso 1 1 calc R . . . .
H19B H 0.9627 0.6784 0.3444 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0640(9) 0.6701(2) 0.5167(5) 0.0423(14) Uani 1 1 d D . . . .
H20A H 0.9893 0.6451 0.5239 0.051 Uiso 0.749(15) 1 calc R . P A 1
H20B H 1.1760 0.6627 0.5615 0.051 Uiso 0.749(15) 1 calc R . P A 1
H20C H 0.9415 0.6705 0.5125 0.051 Uiso 0.251(15) 1 calc R . P A 2
H20D H 1.0956 0.6390 0.5294 0.051 Uiso 0.251(15) 1 calc R . P A 2
C21 C 1.0009(7) 0.7017(2) 0.6971(5) 0.0345(13) Uani 1 1 d D . . . .
H21A H 0.9859 0.7305 0.7331 0.041 Uiso 0.749(15) 1 calc R . P A 1
H21B H 1.1087 0.6894 0.7368 0.041 Uiso 0.749(15) 1 calc R . P A 1
H21C H 0.9506 0.7292 0.6617 0.041 Uiso 0.251(15) 1 calc R . P A 2
H21D H 1.0646 0.7091 0.7762 0.041 Uiso 0.251(15) 1 calc R . P A 2
C22 C 0.8570(6) 0.67092(19) 0.7148(4) 0.0263(11) Uani 1 1 d . . . . .
C0AA C 0.6904(7) 0.68708(19) 0.7003(5) 0.0294(11) Uani 1 1 d . . . . .
H0AA H 0.6691 0.7172 0.6849 0.035 Uiso 1 1 calc R . . . .
C24 C 0.5567(6) 0.65840(19) 0.7087(5) 0.0267(10) Uani 1 1 d . . . . .
H24 H 0.4468 0.6698 0.7005 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5831(6) 0.61308(19) 0.7293(4) 0.0222(10) Uani 1 1 d . . . . .
C26 C 0.7489(6) 0.59728(18) 0.7459(4) 0.0236(10) Uani 1 1 d . . . . .
H26 H 0.7700 0.5672 0.7610 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8852(6) 0.6263(2) 0.7402(5) 0.0267(11) Uani 1 1 d . . . . .
H27 H 0.9959 0.6153 0.7536 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4370(6) 0.58214(19) 0.7376(4) 0.0246(10) Uani 1 1 d . . . . .
H28A H 0.4814 0.5542 0.7734 0.030 Uiso 1 1 calc R . . . .
H28B H 0.3658 0.5952 0.7898 0.030 Uiso 1 1 calc R . . . .
O1A O 1.4188(4) 0.46394(13) 0.4919(3) 0.0250(8) Uani 1 1 d . . . . .
O2A O 1.5392(4) 0.47536(14) 1.1318(3) 0.0292(8) Uani 1 1 d . . . . .
O3A O 0.6300(5) 0.29385(14) 0.9973(4) 0.0358(9) Uani 1 1 d D . . . .
O4A O 0.3819(4) 0.28311(14) 0.7878(3) 0.0301(8) Uani 1 1 d . . . . .
O5A O 0.4754(4) 0.30440(13) 0.5519(3) 0.0277(8) Uani 1 1 d . . . . .
N1A N 1.2197(5) 0.42919(15) 0.5759(3) 0.0209(8) Uani 1 1 d . . . . .
H1A H 1.1874 0.4194 0.6399 0.025 Uiso 1 1 calc R . . . .
N2A N 1.9325(5) 0.48100(15) 0.8271(4) 0.0211(8) Uani 1 1 d . . . . .
H2AA H 1.9490 0.4968 0.7663 0.025 Uiso 1 1 d GR . . . .
H2AB H 1.991(7) 0.492(2) 0.899(5) 0.019(13) Uiso 1 1 d . . . . .
N3A N 1.3227(5) 0.43132(16) 1.0471(4) 0.0232(9) Uani 1 1 d . . . . .
H3AA H 1.2681 0.4187 0.9832 0.028 Uiso 1 1 calc R . . . .
C1A C 1.3704(5) 0.45072(17) 0.5831(4) 0.0195(9) Uani 1 1 d . . . . .
C2A C 1.4775(6) 0.45670(17) 0.7058(4) 0.0204(9) Uani 1 1 d . . . . .
C3A C 1.6502(5) 0.46632(16) 0.7103(4) 0.0185(9) Uani 1 1 d . . . . .
H3AB H 1.6939 0.4680 0.6392 0.022 Uiso 1 1 calc R . . . .
C4A C 1.7571(5) 0.47340(17) 0.8204(4) 0.0202(9) Uani 1 1 d . . . . .
C5A C 1.6898(6) 0.47074(17) 0.9262(4) 0.0203(9) Uani 1 1 d . . . . .
H5A H 1.7601 0.4758 1.0002 0.024 Uiso 1 1 calc R . . . .
C6A C 1.5182(6) 0.46062(17) 0.9226(4) 0.0200(9) Uani 1 1 d . . . . .
C7A C 1.4123(5) 0.45414(17) 0.8121(4) 0.0192(9) Uani 1 1 d . . . . .
H7A H 1.2973 0.4481 0.8093 0.023 Uiso 1 1 calc R . . . .
C8A C 1.4606(6) 0.45693(18) 1.0416(4) 0.0205(9) Uani 1 1 d . . . . .
C9A C 1.2680(6) 0.4255(2) 1.1631(4) 0.0273(11) Uani 1 1 d . . . . .
H9AA H 1.2344 0.4541 1.1915 0.033 Uiso 1 1 calc R . . . .
H9AB H 1.3625 0.4142 1.2217 0.033 Uiso 1 1 calc R . . . .
C10A C 1.1198(6) 0.39328(18) 1.1529(4) 0.0223(10) Uani 1 1 d . . . . .
C11A C 1.1428(6) 0.3482(2) 1.1366(5) 0.0288(11) Uani 1 1 d . . . . .
H11A H 1.2506 0.3374 1.1316 0.035 Uiso 1 1 calc R . . . .
C12A C 1.0059(7) 0.31882(19) 1.1276(5) 0.0288(11) Uani 1 1 d . . . . .
H12A H 1.0227 0.2886 1.1156 0.035 Uiso 1 1 calc R . . . .
C13A C 0.8445(6) 0.33433(19) 1.1364(4) 0.0245(10) Uani 1 1 d . . . . .
C14A C 0.8217(6) 0.37909(19) 1.1544(4) 0.0236(10) Uani 1 1 d . . . . .
H14A H 0.7145 0.3897 1.1619 0.028 Uiso 1 1 calc R . . . .
C15A C 0.9590(6) 0.40891(19) 1.1613(4) 0.0235(10) Uani 1 1 d . . . . .
H15A H 0.9418 0.4392 1.1717 0.028 Uiso 1 1 calc R . . . .
C16A C 0.6969(7) 0.3023(2) 1.1212(5) 0.0313(12) Uani 1 1 d D . . . .
H16C H 0.7341 0.2745 1.1609 0.038 Uiso 1 1 calc R . . . .
H16D H 0.6076 0.3146 1.1598 0.038 Uiso 1 1 calc R . . . .
C17A C 0.5352(7) 0.3302(2) 0.9390(5) 0.0319(11) Uani 1 1 d D . . . .
H17C H 0.6029 0.3572 0.9523 0.038 Uiso 1 1 calc R . . . .
H17D H 0.4330 0.3345 0.9733 0.038 Uiso 1 1 calc R . . . .
C18A C 0.4875(7) 0.3217(2) 0.8076(5) 0.0332(12) Uani 1 1 d . . . . .
H18C H 0.4268 0.3473 0.7684 0.040 Uiso 1 1 calc R . . . .
H18D H 0.5894 0.3173 0.7731 0.040 Uiso 1 1 calc R . . . .
C19A C 0.2731(6) 0.2823(2) 0.6739(5) 0.0291(11) Uani 1 1 d . . . . .
H19C H 0.2220 0.3115 0.6582 0.035 Uiso 1 1 calc R . . . .
H19D H 0.1818 0.2612 0.6773 0.035 Uiso 1 1 calc R . . . .
C20A C 0.3597(6) 0.26980(18) 0.5702(5) 0.0262(10) Uani 1 1 d . . . . .
H20E H 0.4211 0.2420 0.5878 0.031 Uiso 1 1 calc R . . . .
H20F H 0.2753 0.2657 0.4976 0.031 Uiso 1 1 calc R . . . .
C21A C 0.5679(6) 0.29397(19) 0.4594(5) 0.0269(10) Uani 1 1 d . . . . .
H21E H 0.4923 0.2945 0.3817 0.032 Uiso 1 1 calc R . . . .
H21F H 0.6160 0.2643 0.4721 0.032 Uiso 1 1 calc R . . . .
C22A C 0.7088(6) 0.32770(18) 0.4603(4) 0.0225(10) Uani 1 1 d . . . . .
C23A C 0.6746(6) 0.37305(19) 0.4606(4) 0.0251(10) Uani 1 1 d . . . . .
H23A H 0.5638 0.3828 0.4603 0.030 Uiso 1 1 calc R . . . .
C24A C 0.8059(6) 0.40426(18) 0.4611(4) 0.0244(10) Uani 1 1 d . . . . .
H24A H 0.7822 0.4346 0.4621 0.029 Uiso 1 1 calc R . . . .
C25A C 0.9711(6) 0.38979(17) 0.4603(4) 0.0200(9) Uani 1 1 d . . . . .
C26A C 1.0024(6) 0.34469(18) 0.4573(4) 0.0242(10) Uani 1 1 d . . . . .
H26A H 1.1120 0.3349 0.4537 0.029 Uiso 1 1 calc R . . . .
C27A C 0.8737(6) 0.31348(19) 0.4595(4) 0.0258(10) Uani 1 1 d . . . . .
H27A H 0.8985 0.2832 0.4604 0.031 Uiso 1 1 calc R . . . .
C28A C 1.1127(6) 0.42290(18) 0.4574(4) 0.0220(10) Uani 1 1 d . . . . .
H28C H 1.1831 0.4126 0.4010 0.026 Uiso 1 1 calc R . . . .
H28D H 1.0636 0.4513 0.4287 0.026 Uiso 1 1 calc R . . . .
O6 O 0.4708(4) 0.60394(13) 0.3789(4) 0.0285(8) Uani 1 1 d D . . . .
H6 H 0.5163 0.5801 0.3683 0.043 Uiso 1 1 calc DGR . . . .
C29 C 0.5921(8) 0.6393(2) 0.3807(6) 0.0382(13) Uani 1 1 d . . . . .
H29A H 0.6348 0.6394 0.3061 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.6848 0.6349 0.4466 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5379 0.6673 0.3904 0.057 Uiso 1 1 calc GR . . . .
O6A O 1.0814(4) 0.39712(13) 0.8087(3) 0.0264(8) Uani 1 1 d D . . . .
H6A H 1.048(8) 0.4220(12) 0.822(6) 0.029(16) Uiso 1 1 d D . . . .
C29A C 0.9609(8) 0.3617(2) 0.8037(6) 0.0378(13) Uani 1 1 d . . . . .
H29D H 0.8787 0.3640 0.7306 0.057 Uiso 1 1 calc GR . . . .
H29E H 0.9039 0.3637 0.8718 0.057 Uiso 1 1 calc GR . . . .
H29F H 1.0190 0.3336 0.8054 0.057 Uiso 1 1 calc GR . . . .
O5B O 1.1171(17) 0.6868(7) 0.6262(12) 0.043(6) Uani 0.251(15) 1 d D . P A 2


_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 1.230(6) . ?
O2 C8 1.230(6) . ?
O3 C16 1.429(7) . ?
O3 C17 1.428(6) . ?
O4 C18 1.417(6) . ?
O4 C19 1.424(7) . ?
O5 C20 1.391(8) . ?
O5 C21 1.449(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.349(6) . ?
N1 C28 1.467(6) . ?
N2 H2A 0.8667 . ?
N2 H2B 0.8681 . ?
N2 C4 1.407(6) . ?
N3 H3 0.8600 . ?
N3 C8 1.347(6) . ?
N3 C9 1.465(6) . ?
C1 C2 1.497(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.408(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.396(7) . ?
C4 C5 1.399(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(6) . ?
C6 C7 1.381(7) . ?
C6 C8 1.511(6) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.508(6) . ?
C10 C11 1.382(7) . ?
C10 C15 1.387(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(8) . ?
C13 C14 1.387(7) . ?
C13 C16 1.517(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.438(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 O5B 1.329(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 C22 1.514(7) . ?
C21 O5B 1.399(12) . ?
C22 C0AA 1.396(8) . ?
C22 C27 1.381(8) . ?
C0AA H0AA 0.9300 . ?
C0AA C24 1.386(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(8) . ?
C25 C26 1.385(7) . ?
C25 C28 1.505(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O1A C1A 1.226(6) . ?
O2A C8A 1.227(6) . ?
O3A C16A 1.425(6) . ?
O3A C17A 1.420(7) . ?
O4A C18A 1.427(7) . ?
O4A C19A 1.416(6) . ?
O5A C20A 1.428(6) . ?
O5A C21A 1.413(6) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.353(6) . ?
N1A C28A 1.463(6) . ?
N2A H2AA 0.8618 . ?
N2A H2AB 0.92(6) . ?
N2A C4A 1.406(6) . ?
N3A H3AA 0.8600 . ?
N3A C8A 1.351(6) . ?
N3A C9A 1.460(6) . ?
C1A C2A 1.501(6) . ?
C2A C3A 1.399(6) . ?
C2A C7A 1.389(6) . ?
C3A H3AB 0.9300 . ?
C3A C4A 1.391(7) . ?
C4A C5A 1.393(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.395(6) . ?
C6A C7A 1.388(7) . ?
C6A C8A 1.496(6) . ?
C7A H7A 0.9300 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.515(7) . ?
C10A C11A 1.381(8) . ?
C10A C15A 1.384(7) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.394(8) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.388(7) . ?
C13A C14A 1.376(8) . ?
C13A C16A 1.504(7) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.405(7) . ?
C15A H15A 0.9300 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.483(8) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.505(7) . ?
C20A H20E 0.9700 . ?
C20A H20F 0.9700 . ?
C21A H21E 0.9700 . ?
C21A H21F 0.9700 . ?
C21A C22A 1.511(7) . ?
C22A C23A 1.388(8) . ?
C22A C27A 1.384(7) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.404(7) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.389(7) . ?
C25A C26A 1.378(8) . ?
C25A C28A 1.509(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.393(7) . ?
C27A H27A 0.9300 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
O6 H6 0.8200 . ?
O6 C29 1.433(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O6A H6A 0.82(2) . ?
O6A C29A 1.427(6) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 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
C17 O3 C16 112.4(4) . . ?
C18 O4 C19 113.7(4) . . ?
C20 O5 C21 113.4(5) . . ?
C1 N1 H1 120.6 . . ?
C1 N1 C28 118.8(4) . . ?
C28 N1 H1 120.6 . . ?
H2A N2 H2B 108.5 . . ?
C4 N2 H2A 109.9 . . ?
C4 N2 H2B 110.8 . . ?
C8 N3 H3 120.6 . . ?
C8 N3 C9 118.8(4) . . ?
C9 N3 H3 120.6 . . ?
O1 C1 N1 121.1(4) . . ?
O1 C1 C2 120.6(4) . . ?
N1 C1 C2 118.3(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C7 120.1(4) . . ?
C7 C2 C1 122.2(4) . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 N2 121.8(4) . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 N2 119.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C8 115.7(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 C8 122.9(4) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 C2 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
O2 C8 N3 121.6(4) . . ?
O2 C8 C6 120.4(4) . . ?
N3 C8 C6 117.9(4) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 C10 111.3(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C15 118.8(4) . . ?
C15 C10 C9 121.0(4) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 C16 121.5(4) . . ?
C14 C13 C16 119.2(5) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.2(5) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O3 C16 C13 107.9(4) . . ?
O3 C16 H16A 110.1 . . ?
O3 C16 H16B 110.1 . . ?
C13 C16 H16A 110.1 . . ?
C13 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O3 C17 H17A 110.1 . . ?
O3 C17 H17B 110.1 . . ?
O3 C17 C18 107.9(4) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O4 C18 C17 114.0(4) . . ?
O4 C18 H18A 108.7 . . ?
O4 C18 H18B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 H19A 109.1 . . ?
O4 C19 H19B 109.1 . . ?
O4 C19 C20 112.3(5) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
O5 C20 C19 114.6(6) . . ?
O5 C20 H20A 108.6 . . ?
O5 C20 H20B 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C19 C20 H20C 101.2 . . ?
C19 C20 H20D 101.2 . . ?
H20A C20 H20B 107.6 . . ?
H20C C20 H20D 104.5 . . ?
O5B C20 C19 143.1(9) . . ?
O5B C20 H20C 101.2 . . ?
O5B C20 H20D 101.2 . . ?
O5 C21 H21A 109.6 . . ?
O5 C21 H21B 109.6 . . ?
O5 C21 C22 110.1(4) . . ?
H21A C21 H21B 108.1 . . ?
H21C C21 H21D 107.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 H21C 107.7 . . ?
C22 C21 H21D 107.7 . . ?
O5B C21 H21C 107.7 . . ?
O5B C21 H21D 107.7 . . ?
O5B C21 C22 118.3(8) . . ?
C0AA C22 C21 120.0(5) . . ?
C27 C22 C21 121.4(5) . . ?
C27 C22 C0AA 118.6(5) . . ?
C22 C0AA H0AA 119.9 . . ?
C24 C0AA C22 120.2(5) . . ?
C24 C0AA H0AA 119.9 . . ?
C0AA C24 H24 119.2 . . ?
C0AA C24 C25 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 121.2(4) . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 C28 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.8(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N1 C28 C25 111.7(4) . . ?
N1 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C17A O3A C16A 113.1(4) . . ?
C19A O4A C18A 114.0(4) . . ?
C21A O5A C20A 112.3(4) . . ?
C1A N1A H1A 120.5 . . ?
C1A N1A C28A 119.0(4) . . ?
C28A N1A H1A 120.5 . . ?
H2AA N2A H2AB 112.7 . . ?
C4A N2A H2AA 109.7 . . ?
C4A N2A H2AB 117(3) . . ?
C8A N3A H3AA 120.5 . . ?
C8A N3A C9A 118.9(4) . . ?
C9A N3A H3AA 120.5 . . ?
O1A C1A N1A 120.8(4) . . ?
O1A C1A C2A 121.4(4) . . ?
N1A C1A C2A 117.9(4) . . ?
C3A C2A C1A 117.1(4) . . ?
C7A C2A C1A 123.2(4) . . ?
C7A C2A C3A 119.7(4) . . ?
C2A C3A H3AB 119.7 . . ?
C4A C3A C2A 120.6(4) . . ?
C4A C3A H3AB 119.7 . . ?
C3A C4A N2A 121.3(4) . . ?
C3A C4A C5A 119.1(4) . . ?
C5A C4A N2A 119.6(4) . . ?
C4A C5A H5A 119.6 . . ?
C4A C5A C6A 120.8(4) . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C8A 116.4(4) . . ?
C7A C6A C5A 119.7(4) . . ?
C7A C6A C8A 123.9(4) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A C2A 120.3(4) . . ?
C6A C7A H7A 119.9 . . ?
O2A C8A N3A 121.3(4) . . ?
O2A C8A C6A 121.0(4) . . ?
N3A C8A C6A 117.6(4) . . ?
N3A C9A H9AA 109.4 . . ?
N3A C9A H9AB 109.4 . . ?
N3A C9A C10A 111.2(4) . . ?
H9AA C9A H9AB 108.0 . . ?
C10A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
C11A C10A C9A 121.0(5) . . ?
C11A C10A C15A 119.2(5) . . ?
C15A C10A C9A 119.9(5) . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.6(5) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.4(5) . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A C16A 119.6(5) . . ?
C14A C13A C12A 119.1(5) . . ?
C14A C13A C16A 121.2(5) . . ?
C13A C14A H14A 119.7 . . ?
C13A C14A C15A 120.5(4) . . ?
C15A C14A H14A 119.7 . . ?
C10A C15A C14A 120.2(5) . . ?
C10A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
O3A C16A C13A 112.1(4) . . ?
O3A C16A H16C 109.2 . . ?
O3A C16A H16D 109.2 . . ?
C13A C16A H16C 109.2 . . ?
C13A C16A H16D 109.2 . . ?
H16C C16A H16D 107.9 . . ?
O3A C17A H17C 109.5 . . ?
O3A C17A H17D 109.5 . . ?
O3A C17A C18A 110.6(5) . . ?
H17C C17A H17D 108.1 . . ?
C18A C17A H17C 109.5 . . ?
C18A C17A H17D 109.5 . . ?
O4A C18A C17A 109.6(5) . . ?
O4A C18A H18C 109.8 . . ?
O4A C18A H18D 109.8 . . ?
C17A C18A H18C 109.8 . . ?
C17A C18A H18D 109.8 . . ?
H18C C18A H18D 108.2 . . ?
O4A C19A H19C 108.6 . . ?
O4A C19A H19D 108.6 . . ?
O4A C19A C20A 114.6(4) . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
O5A C20A C19A 109.1(4) . . ?
O5A C20A H20E 109.9 . . ?
O5A C20A H20F 109.9 . . ?
C19A C20A H20E 109.9 . . ?
C19A C20A H20F 109.9 . . ?
H20E C20A H20F 108.3 . . ?
O5A C21A H21E 109.8 . . ?
O5A C21A H21F 109.8 . . ?
O5A C21A C22A 109.3(4) . . ?
H21E C21A H21F 108.3 . . ?
C22A C21A H21E 109.8 . . ?
C22A C21A H21F 109.8 . . ?
C23A C22A C21A 120.7(4) . . ?
C27A C22A C21A 120.0(5) . . ?
C27A C22A C23A 119.3(5) . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.5(4) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 119.9(5) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C28A 120.6(5) . . ?
C26A C25A C24A 118.9(4) . . ?
C26A C25A C28A 120.5(4) . . ?
C25A C26A H26A 119.2 . . ?
C25A C26A C27A 121.5(4) . . ?
C27A C26A H26A 119.2 . . ?
C22A C27A C26A 119.8(5) . . ?
C22A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
N1A C28A C25A 112.6(4) . . ?
N1A C28A H28C 109.1 . . ?
N1A C28A H28D 109.1 . . ?
C25A C28A H28C 109.1 . . ?
C25A C28A H28D 109.1 . . ?
H28C C28A H28D 107.8 . . ?
C29 O6 H6 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29A O6A H6A 117(5) . . ?
O6A C29A H29D 109.5 . . ?
O6A C29A H29E 109.5 . . ?
O6A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C20 O5B C21 121.0(10) . . ?

_olex2_exptl_crystal_mounting_method 
'mounted on a Mitegen loop using Paratone-N oil'
_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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.667
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(3)
2 0.5(3)

