# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_inn-ksb-dmq-ome-a_cu
_database_code_depnum_ccdc_archive 'CCDC 1947973'
loop_
_audit_author_name
_audit_author_address
'Nishikant Satam'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2016-06-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H34 N2 O7, C25 H33 N O8'
_chemical_formula_sum            'C50 H67 N3 O15'
_chemical_formula_weight         950.06
_chemical_absolute_configuration 0.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H34N2O7
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.4124(3)
_cell_length_b                   11.3067(3)
_cell_length_c                   11.3573(3)
_cell_angle_alpha                91.460(2)
_cell_angle_beta                 98.011(2)
_cell_angle_gamma                104.143(2)
_cell_volume                     1281.45(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7280
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43857
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -38.00   1.00    6.00    -- -101.00   0.00  36.00  153
  2  ω   -122.00  58.00   1.00    6.00    --  -32.00   0.00 108.00  180
  3  ω   -135.00 -29.00   1.00    6.00    -- -101.00  72.00-108.00  106
  4  ω   -106.00 -11.00   1.00    6.00    -- -101.00  72.00   0.00   95
  5  ω   -107.00 -17.00   1.00    6.00    -- -101.00  72.00 108.00   90
  6  ω   -191.00-101.00   1.00    6.00    -- -101.00 -44.00-180.00   90
  7  ω   -191.00 -80.00   1.00    6.00    -- -101.00 -72.00 -72.00  111
  8  ω    -66.00 -13.00   1.00    6.00    --  -32.00  72.00-144.00   53
  9  ω   -106.00 -11.00   1.00    6.00    -- -101.00  72.00-144.00   95
 10  ω    -66.00 -19.00   1.00    6.00    --  -32.00  72.00  36.00   47
 11  ω    -97.00 -22.00   1.00    6.00    -- -101.00  72.00 144.00   75
 12  ω   -106.00 -76.00   1.00    6.00    -- -101.00  72.00 -36.00   30
 13  ω    -94.00 -38.00   1.00    6.00    -- -101.00  72.00  36.00   56
 14  ω   -100.00 -41.00   1.00    6.00    -- -101.00  72.00-180.00   59
 15  ω   -122.00 -92.00   1.00    6.00    --  -32.00 -15.00 108.00   30
 16  ω   -100.00 -23.00   1.00    6.00    -- -101.00  72.00  72.00   77
 17  ω    -98.00 -68.00   1.00    6.00    -- -101.00  72.00 -72.00   30
 18  ω    -64.00 -34.00   1.00    6.00    --  -32.00 -72.00 -36.00   30
 19  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00  72.00  124
 20  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00 144.00  124
 21  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00   0.00  124
 22  ω   -122.00   2.00   1.00    6.00    --  -32.00   0.00-180.00  124
 23  ω   -191.00 -68.00   1.00    6.00    -- -101.00 -72.00-108.00  123
 24  ω    -66.00  22.00   1.00    6.00    --  -32.00  72.00   0.00   88
 25  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00 -36.00  124
 26  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00-180.00  124
 27  ω    -61.00 -12.00   1.00    6.00    --  -32.00  72.00-180.00   49
 28  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00-144.00  124
 29  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00 108.00  124
 30  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00  36.00  124
 31  ω    -53.00 -10.00   1.00    6.00    --  -32.00 -72.00 144.00   43
 32  ω    -99.00 -68.00   1.00    6.00    -- -101.00  43.00 144.00   31
 33  ω    -30.00   0.00   1.00    6.00    --  -32.00 -72.00   0.00   30
 34  ω    -30.00   0.00   1.00    6.00    --  -32.00 -72.00  72.00   30
 35  ω   -106.00 -76.00   1.00    6.00    -- -101.00  43.00   0.00   30
 36  ω    -36.00  -6.00   1.00    6.00    --  -32.00 -44.00-180.00   30
 37  ω    -97.00 -67.00   1.00    6.00    -- -101.00   0.00-180.00   30
 38  ω    -88.00 -58.00   1.00    6.00    -- -101.00  43.00 108.00   30
 39  ω   -191.00 -11.00   1.00    6.00    -- -101.00   0.00 108.00  180
 40  ω   -122.00  58.00   1.00    6.00    --  -32.00   0.00  36.00  180
 41  ω   -119.00 -34.00   1.00    6.00    -- -101.00  43.00 -36.00   85
 42  ω    -98.00 -32.00   1.00    6.00    -- -101.00  43.00  72.00   66
 43  ω   -127.00 -52.00   1.00    6.00    -- -101.00  43.00-180.00   75
 44  ω    -89.00 -59.00   1.00    6.00    -- -101.00  43.00-108.00   30
 45  ω    -97.00 -57.00   1.00    6.00    -- -101.00  43.00-144.00   40
 46  ω   -107.00 -55.00   1.00    6.00    -- -101.00  43.00  36.00   52
 47  ω    -30.00   2.00   1.00    6.00    --  -32.00 -72.00-144.00   32
 48  ω    -60.00 -29.00   1.00    6.00    --  -32.00  72.00 108.00   31
 49  ω    -97.00 -36.00   1.00    6.00    -- -101.00  43.00 -72.00   61
 50  ω    -56.00 -21.00   1.00    6.00    --  -32.00 -72.00  36.00   35
 51  ω    -49.00 -18.00   1.00    6.00    --  -32.00 -72.00-180.00   31
 52  ω    -32.00  -2.00   1.00    6.00    --  -32.00 -72.00 -72.00   30
 53  ω    -47.00 -14.00   1.00    6.00    --  -32.00 -72.00 108.00   33
 54  ω    -53.00 -23.00   1.00    6.00    --  -32.00  72.00-108.00   30
 55  ω   -191.00-159.00   1.00    6.00    -- -101.00 -44.00 -72.00   32
 56  ω   -183.00 -78.00   1.00    6.00    -- -101.00 -44.00   0.00  105
 57  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00 -36.00  116
 58  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00-108.00  116
 59  ω    -66.00  58.00   1.00    6.00    --  -32.00  72.00 -72.00  124
 60  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00  36.00  116
 61  ω    -66.00  15.00   1.00    6.00    --  -32.00  72.00  72.00   81
 62  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00 108.00  116
 63  ω    -60.00  -6.00   1.00    6.00    --  -32.00 -44.00 108.00   54
 64  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00  72.00  116
 65  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00 144.00  116
 66  ω   -191.00 -75.00   1.00    6.00    -- -101.00 -44.00-144.00  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0689044000
_diffrn_orient_matrix_UB_12      0.0361245000
_diffrn_orient_matrix_UB_13      0.1019643000
_diffrn_orient_matrix_UB_21      0.1284564000
_diffrn_orient_matrix_UB_22      0.0986915000
_diffrn_orient_matrix_UB_23      0.0487314000
_diffrn_orient_matrix_UB_31      -0.0506830000
_diffrn_orient_matrix_UB_32      0.0936728000
_diffrn_orient_matrix_UB_33      -0.0778773000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                7474
_reflns_number_total             7928
_reflns_odcompleteness_completeness 97.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.69
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Flack x determined using 3030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.078
_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)+(0.1282P)²+0.2308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C017(H017), C019(H019), C01C(H1AA), C01D(H2AA), C01I(H01I),
 C01J(H01J), C01T(H8AA)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C010(H01,H), C014(H01A,H01B), C01O(H4AA,HE)
2.c Aromatic/amide H refined with riding coordinates:
 N00H(H00H), C00O(H00O), C011(H011), C012(H012), C016(H016), C018(H018),
 C01A(H01C), C01E(H01E), C01P(H01V)
2.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E), C01B(H0AA,HA,HB), C01F(H01D,H01F,H01G), C01H(H3AA,HC,
 HD), C01K(H01H,H01K,H01L), C01L(H01M,H01N,H01O), C01M(H01P,H01Q,H01R),
 C01N(H01S,H01T,H01U), C01Q(H5AA,HF,HG), C01R(H6AA,HH,HI), C01S(H7AA,HJ,HK),
 C01U(H01W,H01X,H01Y), C01V(H01Z,HL,HM), C01W(H9AA,HN,HO)
;
_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
O001 O -0.5275(3) -0.8965(3) 0.0660(3) 0.0324(8) Uani 1 1 d . . . . .
O002 O -0.5771(4) -0.7003(3) -0.7411(3) 0.0348(8) Uani 1 1 d . . . . .
O003 O -0.2253(3) -0.2756(3) -0.4337(3) 0.0306(7) Uani 1 1 d . . . . .
O004 O -0.3282(3) -0.2276(3) -0.6088(3) 0.0356(8) Uani 1 1 d . . . . .
O005 O -0.3193(3) -0.8709(3) 0.0164(4) 0.0389(9) Uani 1 1 d . . . . .
O006 O -0.7678(3) -0.7322(3) -0.0130(3) 0.0298(7) Uani 1 1 d . . . . .
O007 O -0.8483(3) -0.3927(4) -1.1494(3) 0.0366(8) Uani 1 1 d . . . . .
O008 O -0.7454(3) -0.4534(3) -0.5068(3) 0.0289(7) Uani 1 1 d . . . . .
O009 O -0.6660(4) -0.7802(4) -0.1645(3) 0.0430(9) Uani 1 1 d . . . . .
O00A O -0.4163(3) -0.3034(3) -0.2087(3) 0.0343(8) Uani 1 1 d . . . . .
O00B O -0.2470(3) -0.5543(3) 0.0506(3) 0.0282(7) Uani 1 1 d . . . . .
O00C O -0.4576(3) -0.1040(3) -0.4199(3) 0.0337(8) Uani 1 1 d . . . . .
O00D O -0.6683(4) -0.1321(3) -0.5195(4) 0.0414(9) Uani 1 1 d . . . . .
O00E O -0.4470(4) -0.3226(3) -0.4666(3) 0.0381(8) Uani 1 1 d . . . . .
O00F O -0.1395(4) -0.6041(4) -0.5631(3) 0.0403(9) Uani 1 1 d . . . . .
N00G N -0.4332(3) -0.7223(4) -0.0106(3) 0.0253(8) Uani 1 1 d . . . . .
N00H N -0.5461(3) -0.6832(3) 0.0108(3) 0.0231(8) Uani 1 1 d . . . . .
H00H H -0.5436 -0.6301 0.0672 0.028 Uiso 1 1 calc R . . . .
N00I N -0.5596(4) -0.2847(3) -0.5137(3) 0.0260(8) Uani 1 1 d . . . . .
C00J C -0.2543(4) -0.4399(4) 0.0274(4) 0.0251(9) Uani 1 1 d . . . . .
C00K C -0.6745(4) -0.5771(4) -0.6305(4) 0.0250(9) Uani 1 1 d . . . . .
C00L C -0.6491(4) -0.6903(4) -0.6649(4) 0.0270(10) Uani 1 1 d . . . . .
C00M C -0.3223(4) -0.4301(4) -0.0800(4) 0.0246(9) Uani 1 1 d . . . . .
C00N C -0.4175(4) -0.8349(4) 0.0246(4) 0.0271(10) Uani 1 1 d . . . . .
C00O C -0.8726(4) -0.4401(5) -0.9525(4) 0.0313(10) Uani 1 1 d . . . . .
H00O H -0.9644 -0.4509 -0.9738 0.038 Uiso 1 1 calc R . . . .
C00P C -0.7874(5) -0.4076(4) -1.0373(4) 0.0281(10) Uani 1 1 d . . . . .
C00Q C -0.1903(4) -0.3398(4) 0.1188(4) 0.0289(10) Uani 1 1 d . . . . .
H00A H -0.1046 -0.3514 0.1552 0.035 Uiso 1 1 calc R . . . .
H00B H -0.2463 -0.3421 0.1805 0.035 Uiso 1 1 calc R . . . .
C00R C -0.3135(4) -0.5641(4) -0.2606(4) 0.0235(9) Uani 1 1 d . . . . .
C00S C -0.3715(4) -0.5539(4) -0.1461(4) 0.0247(9) Uani 1 1 d . . . . .
H00S H -0.4695 -0.5752 -0.1635 0.030 Uiso 1 1 calc R . . . .
C00T C -0.6832(4) -0.4386(4) -0.8019(4) 0.0239(9) Uani 1 1 d . . . . .
C00U C -0.2024(5) -0.5919(5) -0.4674(4) 0.0296(10) Uani 1 1 d . . . . .
C00V C -0.5704(5) -0.1677(4) -0.4861(4) 0.0292(10) Uani 1 1 d . . . . .
C00W C -0.8603(6) -0.8965(5) -0.4565(5) 0.0435(13) Uani 1 1 d . . . . .
H00C H -0.8766 -0.9740 -0.4997 0.065 Uiso 1 1 calc GR . . . .
H00D H -0.9377 -0.8925 -0.4209 0.065 Uiso 1 1 calc GR . . . .
H00E H -0.7844 -0.8871 -0.3953 0.065 Uiso 1 1 calc GR . . . .
C00X C -0.3313(4) -0.2696(4) -0.5125(4) 0.0265(10) Uani 1 1 d . . . . .
C00Y C -0.3487(4) -0.3149(4) -0.1143(4) 0.0273(10) Uani 1 1 d . . . . .
C00Z C -0.7413(4) -0.5679(4) -0.5383(4) 0.0268(9) Uani 1 1 d . . . . .
C010 C -0.7050(5) -0.7986(4) -0.5948(4) 0.0324(11) Uani 1 1 d . . . . .
H01 H -0.6360 -0.8052 -0.5303 0.039 Uiso 1 1 calc R . . . .
H H -0.7249 -0.8722 -0.6468 0.039 Uiso 1 1 calc R . . . .
C011 C -0.1204(5) -0.5529(5) -0.3598(4) 0.0309(10) Uani 1 1 d . . . . .
H011 H -0.0279 -0.5362 -0.3563 0.037 Uiso 1 1 calc R . . . .
C012 C -0.8209(4) -0.4562(5) -0.8371(4) 0.0314(10) Uani 1 1 d . . . . .
H012 H -0.8788 -0.4793 -0.7817 0.038 Uiso 1 1 calc R . . . .
C013 C -0.1684(5) -0.2139(4) 0.0646(4) 0.0301(10) Uani 1 1 d . . . . .
C014 C -0.2960(5) -0.2099(4) -0.0205(4) 0.0316(10) Uani 1 1 d . . . . .
H01A H -0.3661 -0.2077 0.0269 0.038 Uiso 1 1 calc R . . . .
H01B H -0.2780 -0.1343 -0.0607 0.038 Uiso 1 1 calc R . . . .
C015 C -0.6622(4) -0.7373(4) -0.0664(4) 0.0271(10) Uani 1 1 d . . . . .
C016 C -0.6014(4) -0.4079(4) -0.8890(4) 0.0296(10) Uani 1 1 d . . . . .
H016 H -0.5095 -0.3967 -0.8682 0.036 Uiso 1 1 calc R . . . .
C017 C -0.3261(4) -0.6371(4) -0.0519(4) 0.0243(9) Uani 1 1 d . . . . .
H017 H -0.2682 -0.6817 -0.0848 0.029 Uiso 1 1 calc R . . . .
C018 C -0.6519(5) -0.3935(5) -1.0053(4) 0.0313(10) Uani 1 1 d . . . . .
H018 H -0.5945 -0.3744 -1.0617 0.038 Uiso 1 1 calc R . . . .
C019 C -0.0932(5) -0.2080(5) -0.4573(5) 0.0326(11) Uani 1 1 d . . . . .
H019 H -0.1008 -0.1327 -0.4953 0.039 Uiso 1 1 calc R . . . .
C01A C -0.1743(4) -0.5387(4) -0.2579(4) 0.0273(9) Uani 1 1 d . . . . .
H01C H -0.1177 -0.5119 -0.1864 0.033 Uiso 1 1 calc R . . . .
C01B C -0.0369(5) -0.2842(6) -0.5372(5) 0.0424(13) Uani 1 1 d . . . . .
H0AA H -0.0259 -0.3564 -0.4985 0.064 Uiso 1 1 calc GR . . . .
HA H 0.0485 -0.2377 -0.5534 0.064 Uiso 1 1 calc GR . . . .
HB H -0.0972 -0.3072 -0.6107 0.064 Uiso 1 1 calc GR . . . .
C01C C -0.6678(4) -0.3696(4) -0.5851(4) 0.0244(9) Uani 1 1 d . . . . .
H1AA H -0.7267 -0.3246 -0.6286 0.029 Uiso 1 1 calc R . . . .
C01D C -0.6252(4) -0.4523(4) -0.6757(4) 0.0263(9) Uani 1 1 d . . . . .
H2AA H -0.5272 -0.4319 -0.6681 0.032 Uiso 1 1 calc R . . . .
C01E C -0.3936(4) -0.6020(5) -0.3676(4) 0.0291(10) Uani 1 1 d . . . . .
H01E H -0.4861 -0.6190 -0.3708 0.035 Uiso 1 1 calc R . . . .
C01F C -0.1413(6) -0.1151(5) 0.1654(5) 0.0411(13) Uani 1 1 d . . . . .
H01D H -0.2123 -0.1328 0.2129 0.062 Uiso 1 1 calc GR . . . .
H01F H -0.1368 -0.0371 0.1325 0.062 Uiso 1 1 calc GR . . . .
H01G H -0.0577 -0.1134 0.2143 0.062 Uiso 1 1 calc GR . . . .
C01G C -0.8319(5) -0.7940(5) -0.5417(4) 0.0332(11) Uani 1 1 d . . . . .
C01H C -0.3068(9) 0.0823(6) -0.3474(10) 0.085(3) Uani 1 1 d . . . . .
H3AA H -0.2643 0.0413 -0.2863 0.128 Uiso 1 1 calc GR . . . .
HC H -0.2963 0.1657 -0.3203 0.128 Uiso 1 1 calc GR . . . .
HD H -0.2660 0.0800 -0.4179 0.128 Uiso 1 1 calc GR . . . .
C01I C -0.8991(5) -0.7946(5) -0.0769(5) 0.0362(12) Uani 1 1 d . . . . .
H01I H -0.8949 -0.8732 -0.1125 0.043 Uiso 1 1 calc R . . . .
C01J C -0.5255(6) -1.0146(5) 0.1126(6) 0.0456(14) Uani 1 1 d . . . . .
H01J H -0.4815 -1.0591 0.0623 0.055 Uiso 1 1 calc R . . . .
C01K C -0.2195(7) -0.6313(8) -0.6761(5) 0.0555(17) Uani 1 1 d . . . . .
H01H H -0.1630 -0.6207 -0.7370 0.083 Uiso 1 1 calc GR . . . .
H01K H -0.2779 -0.5773 -0.6869 0.083 Uiso 1 1 calc GR . . . .
H01L H -0.2721 -0.7143 -0.6813 0.083 Uiso 1 1 calc GR . . . .
C01L C -0.9450(6) -0.7213(6) -0.1704(5) 0.0466(14) Uani 1 1 d . . . . .
H01M H -0.9545 -0.6464 -0.1350 0.070 Uiso 1 1 calc GR . . . .
H01N H -1.0299 -0.7662 -0.2129 0.070 Uiso 1 1 calc GR . . . .
H01O H -0.8807 -0.7031 -0.2245 0.070 Uiso 1 1 calc GR . . . .
C01M C -0.0496(5) -0.1948(5) -0.0038(5) 0.0392(12) Uani 1 1 d . . . . .
H01P H 0.0283 -0.2025 0.0486 0.059 Uiso 1 1 calc GR . . . .
H01Q H -0.0330 -0.1147 -0.0338 0.059 Uiso 1 1 calc GR . . . .
H01R H -0.0693 -0.2552 -0.0690 0.059 Uiso 1 1 calc GR . . . .
C01N C -0.6710(7) -1.0813(6) 0.1063(8) 0.066(2) Uani 1 1 d . . . . .
H01S H -0.7110 -1.0422 0.1623 0.098 Uiso 1 1 calc GR . . . .
H01T H -0.6774 -1.1645 0.1255 0.098 Uiso 1 1 calc GR . . . .
H01U H -0.7170 -1.0795 0.0273 0.098 Uiso 1 1 calc GR . . . .
C01O C -0.8076(5) -0.6700(4) -0.4709(4) 0.0299(10) Uani 1 1 d . . . . .
H4AA H -0.8925 -0.6576 -0.4546 0.036 Uiso 1 1 calc R . . . .
HE H -0.7517 -0.6710 -0.3952 0.036 Uiso 1 1 calc R . . . .
C01P C -0.3406(5) -0.6159(5) -0.4725(4) 0.0346(11) Uani 1 1 d . . . . .
H01V H -0.3970 -0.6408 -0.5445 0.042 Uiso 1 1 calc R . . . .
C01Q C -0.7629(6) -0.3641(7) -1.2374(5) 0.0469(14) Uani 1 1 d . . . . .
H5AA H -0.8159 -0.3629 -1.3134 0.070 Uiso 1 1 calc GR . . . .
HF H -0.7131 -0.4248 -1.2414 0.070 Uiso 1 1 calc GR . . . .
HG H -0.7020 -0.2854 -1.2169 0.070 Uiso 1 1 calc GR . . . .
C01R C -0.9512(6) -0.8080(5) -0.6398(5) 0.0446(13) Uani 1 1 d . . . . .
H6AA H -0.9661 -0.8846 -0.6844 0.067 Uiso 1 1 calc GR . . . .
HH H -0.9333 -0.7424 -0.6919 0.067 Uiso 1 1 calc GR . . . .
HI H -1.0295 -0.8059 -0.6048 0.067 Uiso 1 1 calc GR . . . .
C01S C -0.0108(6) -0.1764(6) -0.3358(5) 0.0461(14) Uani 1 1 d . . . . .
H7AA H -0.0492 -0.1250 -0.2902 0.069 Uiso 1 1 calc GR . . . .
HJ H 0.0792 -0.1341 -0.3438 0.069 Uiso 1 1 calc GR . . . .
HK H -0.0098 -0.2500 -0.2958 0.069 Uiso 1 1 calc GR . . . .
C01T C -0.4561(7) 0.0180(5) -0.3754(7) 0.0558(17) Uani 1 1 d . . . . .
H8AA H -0.4999 0.0593 -0.4379 0.067 Uiso 1 1 calc R . . . .
C01U C -0.4509(8) -0.9958(7) 0.2390(7) 0.0641(19) Uani 1 1 d . . . . .
H01W H -0.3617 -0.9461 0.2394 0.096 Uiso 1 1 calc GR . . . .
H01X H -0.4466 -1.0736 0.2689 0.096 Uiso 1 1 calc GR . . . .
H01Y H -0.4971 -0.9559 0.2886 0.096 Uiso 1 1 calc GR . . . .
C01V C -0.9890(6) -0.8169(8) 0.0200(7) 0.0606(18) Uani 1 1 d . . . . .
H01Z H -0.9510 -0.8599 0.0820 0.091 Uiso 1 1 calc GR . . . .
HL H -1.0765 -0.8650 -0.0139 0.091 Uiso 1 1 calc GR . . . .
HM H -0.9961 -0.7400 0.0526 0.091 Uiso 1 1 calc GR . . . .
C01W C -0.5282(10) 0.0095(9) -0.2691(8) 0.088(3) Uani 1 1 d . . . . .
H9AA H -0.6185 -0.0389 -0.2912 0.131 Uiso 1 1 calc GR . . . .
HN H -0.5294 0.0900 -0.2411 0.131 Uiso 1 1 calc GR . . . .
HO H -0.4829 -0.0281 -0.2070 0.131 Uiso 1 1 calc GR . . . .


_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
O001 C00N 1.339(5) . ?
O001 C01J 1.452(7) . ?
O002 C00L 1.242(5) . ?
O003 C00X 1.337(6) . ?
O003 C019 1.466(5) . ?
O004 C00X 1.205(6) . ?
O005 C00N 1.203(6) . ?
O006 C015 1.340(5) . ?
O006 C01I 1.455(5) . ?
O007 C00P 1.375(6) . ?
O007 C01Q 1.420(6) . ?
O008 C00Z 1.347(6) . ?
O008 C01C 1.486(5) . ?
O009 C015 1.195(6) . ?
O00A C00Y 1.226(6) . ?
O00B C00J 1.344(6) . ?
O00B C017 1.487(5) . ?
O00C C00V 1.332(6) . ?
O00C C01T 1.453(6) . ?
O00D C00V 1.203(6) . ?
O00E N00I 1.388(5) . ?
O00E C00X 1.386(6) . ?
O00F C00U 1.367(5) . ?
O00F C01K 1.411(7) . ?
N00G N00H 1.402(5) . ?
N00G C00N 1.385(6) . ?
N00G C017 1.426(5) . ?
N00H H00H 0.8600 . ?
N00H C015 1.386(5) . ?
N00I C00V 1.387(6) . ?
N00I C01C 1.423(5) . ?
C00J C00M 1.343(6) . ?
C00J C00Q 1.478(6) . ?
C00K C00L 1.424(6) . ?
C00K C00Z 1.351(6) . ?
C00K C01D 1.509(7) . ?
C00L C010 1.517(7) . ?
C00M C00S 1.508(6) . ?
C00M C00Y 1.447(7) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.395(6) . ?
C00O C012 1.380(7) . ?
C00P C018 1.376(7) . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00Q C013 1.543(7) . ?
C00R C00S 1.522(6) . ?
C00R C01A 1.403(6) . ?
C00R C01E 1.368(6) . ?
C00S H00S 0.9800 . ?
C00S C017 1.543(7) . ?
C00T C012 1.397(6) . ?
C00T C016 1.390(6) . ?
C00T C01D 1.503(6) . ?
C00U C011 1.384(7) . ?
C00U C01P 1.390(7) . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00W C01G 1.529(8) . ?
C00Y C014 1.516(7) . ?
C00Z C01O 1.483(7) . ?
C010 H01 0.9700 . ?
C010 H 0.9700 . ?
C010 C01G 1.538(6) . ?
C011 H011 0.9300 . ?
C011 C01A 1.377(6) . ?
C012 H012 0.9300 . ?
C013 C014 1.541(7) . ?
C013 C01F 1.526(7) . ?
C013 C01M 1.525(6) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C016 H016 0.9300 . ?
C016 C018 1.380(7) . ?
C017 H017 0.9800 . ?
C018 H018 0.9300 . ?
C019 H019 0.9800 . ?
C019 C01B 1.506(8) . ?
C019 C01S 1.504(7) . ?
C01A H01C 0.9300 . ?
C01B H0AA 0.9600 . ?
C01B HA 0.9600 . ?
C01B HB 0.9600 . ?
C01C H1AA 0.9800 . ?
C01C C01D 1.553(6) . ?
C01D H2AA 0.9800 . ?
C01E H01E 0.9300 . ?
C01E C01P 1.402(6) . ?
C01F H01D 0.9600 . ?
C01F H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01G C01O 1.546(6) . ?
C01G C01R 1.522(8) . ?
C01H H3AA 0.9600 . ?
C01H HC 0.9600 . ?
C01H HD 0.9600 . ?
C01H C01T 1.531(10) . ?
C01I H01I 0.9800 . ?
C01I C01L 1.463(9) . ?
C01I C01V 1.529(8) . ?
C01J H01J 0.9800 . ?
C01J C01N 1.509(8) . ?
C01J C01U 1.517(11) . ?
C01K H01H 0.9600 . ?
C01K H01K 0.9600 . ?
C01K H01L 0.9600 . ?
C01L H01M 0.9600 . ?
C01L H01N 0.9600 . ?
C01L H01O 0.9600 . ?
C01M H01P 0.9600 . ?
C01M H01Q 0.9600 . ?
C01M H01R 0.9600 . ?
C01N H01S 0.9600 . ?
C01N H01T 0.9600 . ?
C01N H01U 0.9600 . ?
C01O H4AA 0.9700 . ?
C01O HE 0.9700 . ?
C01P H01V 0.9300 . ?
C01Q H5AA 0.9600 . ?
C01Q HF 0.9600 . ?
C01Q HG 0.9600 . ?
C01R H6AA 0.9600 . ?
C01R HH 0.9600 . ?
C01R HI 0.9600 . ?
C01S H7AA 0.9600 . ?
C01S HJ 0.9600 . ?
C01S HK 0.9600 . ?
C01T H8AA 0.9800 . ?
C01T C01W 1.502(13) . ?
C01U H01W 0.9600 . ?
C01U H01X 0.9600 . ?
C01U H01Y 0.9600 . ?
C01V H01Z 0.9600 . ?
C01V HL 0.9600 . ?
C01V HM 0.9600 . ?
C01W H9AA 0.9600 . ?
C01W HN 0.9600 . ?
C01W HO 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
C00N O001 C01J 117.3(4) . . ?
C00X O003 C019 117.2(3) . . ?
C015 O006 C01I 116.4(3) . . ?
C00P O007 C01Q 116.2(4) . . ?
C00Z O008 C01C 107.6(3) . . ?
C00J O00B C017 107.7(3) . . ?
C00V O00C C01T 116.8(4) . . ?
C00X O00E N00I 115.0(4) . . ?
C00U O00F C01K 117.5(4) . . ?
N00H N00G C017 118.6(4) . . ?
C00N N00G N00H 120.2(3) . . ?
C00N N00G C017 120.4(4) . . ?
N00G N00H H00H 122.8 . . ?
C015 N00H N00G 114.4(3) . . ?
C015 N00H H00H 122.8 . . ?
O00E N00I C01C 119.3(4) . . ?
C00V N00I O00E 120.5(3) . . ?
C00V N00I C01C 120.1(4) . . ?
O00B C00J C00Q 118.9(4) . . ?
C00M C00J O00B 114.4(4) . . ?
C00M C00J C00Q 126.7(4) . . ?
C00L C00K C01D 129.1(4) . . ?
C00Z C00K C00L 121.1(4) . . ?
C00Z C00K C01D 109.5(4) . . ?
O002 C00L C00K 123.1(4) . . ?
O002 C00L C010 120.5(4) . . ?
C00K C00L C010 116.1(4) . . ?
C00J C00M C00S 110.0(4) . . ?
C00J C00M C00Y 121.1(4) . . ?
C00Y C00M C00S 128.7(4) . . ?
O001 C00N N00G 110.0(4) . . ?
O005 C00N O001 126.1(4) . . ?
O005 C00N N00G 123.8(4) . . ?
C00P C00O H00O 119.9 . . ?
C012 C00O H00O 119.9 . . ?
C012 C00O C00P 120.2(4) . . ?
O007 C00P C00O 115.8(4) . . ?
O007 C00P C018 124.8(4) . . ?
C018 C00P C00O 119.4(4) . . ?
C00J C00Q H00A 109.3 . . ?
C00J C00Q H00B 109.3 . . ?
C00J C00Q C013 111.5(4) . . ?
H00A C00Q H00B 108.0 . . ?
C013 C00Q H00A 109.3 . . ?
C013 C00Q H00B 109.3 . . ?
C01A C00R C00S 120.1(4) . . ?
C01E C00R C00S 121.8(4) . . ?
C01E C00R C01A 118.0(4) . . ?
C00M C00S C00R 114.2(3) . . ?
C00M C00S H00S 109.6 . . ?
C00M C00S C017 101.4(3) . . ?
C00R C00S H00S 109.6 . . ?
C00R C00S C017 111.9(3) . . ?
C017 C00S H00S 109.6 . . ?
C012 C00T C01D 121.8(4) . . ?
C016 C00T C012 117.1(4) . . ?
C016 C00T C01D 121.1(4) . . ?
O00F C00U C011 116.3(4) . . ?
O00F C00U C01P 124.2(4) . . ?
C011 C00U C01P 119.5(4) . . ?
O00C C00V N00I 109.8(4) . . ?
O00D C00V O00C 126.9(4) . . ?
O00D C00V N00I 123.3(4) . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C01G C00W H00C 109.5 . . ?
C01G C00W H00D 109.5 . . ?
C01G C00W H00E 109.5 . . ?
O003 C00X O00E 108.8(4) . . ?
O004 C00X O003 126.2(4) . . ?
O004 C00X O00E 125.0(4) . . ?
O00A C00Y C00M 123.2(4) . . ?
O00A C00Y C014 121.5(4) . . ?
C00M C00Y C014 115.1(4) . . ?
O008 C00Z C00K 114.9(4) . . ?
O008 C00Z C01O 118.8(4) . . ?
C00K C00Z C01O 126.3(4) . . ?
C00L C010 H01 108.4 . . ?
C00L C010 H 108.4 . . ?
C00L C010 C01G 115.7(4) . . ?
H01 C010 H 107.4 . . ?
C01G C010 H01 108.4 . . ?
C01G C010 H 108.4 . . ?
C00U C011 H011 119.7 . . ?
C01A C011 C00U 120.7(4) . . ?
C01A C011 H011 119.7 . . ?
C00O C012 C00T 121.2(4) . . ?
C00O C012 H012 119.4 . . ?
C00T C012 H012 119.4 . . ?
C014 C013 C00Q 108.8(4) . . ?
C01F C013 C00Q 108.6(4) . . ?
C01F C013 C014 109.8(4) . . ?
C01F C013 C01M 110.2(4) . . ?
C01M C013 C00Q 109.5(4) . . ?
C01M C013 C014 109.9(4) . . ?
C00Y C014 C013 116.1(4) . . ?
C00Y C014 H01A 108.3 . . ?
C00Y C014 H01B 108.3 . . ?
C013 C014 H01A 108.3 . . ?
C013 C014 H01B 108.3 . . ?
H01A C014 H01B 107.4 . . ?
O006 C015 N00H 108.6(3) . . ?
O009 C015 O006 126.3(4) . . ?
O009 C015 N00H 125.1(4) . . ?
C00T C016 H016 118.8 . . ?
C018 C016 C00T 122.3(4) . . ?
C018 C016 H016 118.8 . . ?
O00B C017 C00S 106.1(3) . . ?
O00B C017 H017 109.1 . . ?
N00G C017 O00B 108.7(3) . . ?
N00G C017 C00S 114.4(4) . . ?
N00G C017 H017 109.1 . . ?
C00S C017 H017 109.1 . . ?
C00P C018 C016 119.7(4) . . ?
C00P C018 H018 120.1 . . ?
C016 C018 H018 120.1 . . ?
O003 C019 H019 109.5 . . ?
O003 C019 C01B 110.6(4) . . ?
O003 C019 C01S 104.4(4) . . ?
C01B C019 H019 109.5 . . ?
C01B C019 C01S 113.2(5) . . ?
C01S C019 H019 109.5 . . ?
C00R C01A H01C 119.6 . . ?
C011 C01A C00R 120.8(4) . . ?
C011 C01A H01C 119.6 . . ?
C019 C01B H0AA 109.5 . . ?
C019 C01B HA 109.5 . . ?
C019 C01B HB 109.5 . . ?
H0AA C01B HA 109.5 . . ?
H0AA C01B HB 109.5 . . ?
HA C01B HB 109.5 . . ?
O008 C01C H1AA 108.8 . . ?
O008 C01C C01D 106.2(3) . . ?
N00I C01C O008 109.3(3) . . ?
N00I C01C H1AA 108.8 . . ?
N00I C01C C01D 114.6(4) . . ?
C01D C01C H1AA 108.8 . . ?
C00K C01D C00T 114.7(3) . . ?
C00K C01D C01C 101.5(3) . . ?
C00K C01D H2AA 109.4 . . ?
C00T C01D C01C 112.1(4) . . ?
C00T C01D H2AA 109.4 . . ?
C01C C01D H2AA 109.4 . . ?
C00R C01E H01E 119.0 . . ?
C00R C01E C01P 122.1(4) . . ?
C01P C01E H01E 119.0 . . ?
C013 C01F H01D 109.5 . . ?
C013 C01F H01F 109.5 . . ?
C013 C01F H01G 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01D C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C00W C01G C010 108.9(4) . . ?
C00W C01G C01O 108.7(4) . . ?
C010 C01G C01O 109.1(4) . . ?
C01R C01G C00W 110.1(4) . . ?
C01R C01G C010 110.7(4) . . ?
C01R C01G C01O 109.3(4) . . ?
H3AA C01H HC 109.5 . . ?
H3AA C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
C01T C01H H3AA 109.5 . . ?
C01T C01H HC 109.5 . . ?
C01T C01H HD 109.5 . . ?
O006 C01I H01I 109.5 . . ?
O006 C01I C01L 111.4(4) . . ?
O006 C01I C01V 104.1(4) . . ?
C01L C01I H01I 109.5 . . ?
C01L C01I C01V 112.7(5) . . ?
C01V C01I H01I 109.5 . . ?
O001 C01J H01J 110.0 . . ?
O001 C01J C01N 105.0(5) . . ?
O001 C01J C01U 109.3(5) . . ?
C01N C01J H01J 110.0 . . ?
C01U C01J H01J 110.0 . . ?
C01U C01J C01N 112.6(6) . . ?
O00F C01K H01H 109.5 . . ?
O00F C01K H01K 109.5 . . ?
O00F C01K H01L 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01H C01K H01L 109.5 . . ?
H01K C01K H01L 109.5 . . ?
C01I C01L H01M 109.5 . . ?
C01I C01L H01N 109.5 . . ?
C01I C01L H01O 109.5 . . ?
H01M C01L H01N 109.5 . . ?
H01M C01L H01O 109.5 . . ?
H01N C01L H01O 109.5 . . ?
C013 C01M H01P 109.5 . . ?
C013 C01M H01Q 109.5 . . ?
C013 C01M H01R 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
H01P C01M H01R 109.5 . . ?
H01Q C01M H01R 109.5 . . ?
C01J C01N H01S 109.5 . . ?
C01J C01N H01T 109.5 . . ?
C01J C01N H01U 109.5 . . ?
H01S C01N H01T 109.5 . . ?
H01S C01N H01U 109.5 . . ?
H01T C01N H01U 109.5 . . ?
C00Z C01O C01G 111.0(4) . . ?
C00Z C01O H4AA 109.4 . . ?
C00Z C01O HE 109.4 . . ?
C01G C01O H4AA 109.4 . . ?
C01G C01O HE 109.4 . . ?
H4AA C01O HE 108.0 . . ?
C00U C01P C01E 118.9(4) . . ?
C00U C01P H01V 120.5 . . ?
C01E C01P H01V 120.5 . . ?
O007 C01Q H5AA 109.5 . . ?
O007 C01Q HF 109.5 . . ?
O007 C01Q HG 109.5 . . ?
H5AA C01Q HF 109.5 . . ?
H5AA C01Q HG 109.5 . . ?
HF C01Q HG 109.5 . . ?
C01G C01R H6AA 109.5 . . ?
C01G C01R HH 109.5 . . ?
C01G C01R HI 109.5 . . ?
H6AA C01R HH 109.5 . . ?
H6AA C01R HI 109.5 . . ?
HH C01R HI 109.5 . . ?
C019 C01S H7AA 109.5 . . ?
C019 C01S HJ 109.5 . . ?
C019 C01S HK 109.5 . . ?
H7AA C01S HJ 109.5 . . ?
H7AA C01S HK 109.5 . . ?
HJ C01S HK 109.5 . . ?
O00C C01T C01H 103.8(5) . . ?
O00C C01T H8AA 109.8 . . ?
O00C C01T C01W 109.5(6) . . ?
C01H C01T H8AA 109.8 . . ?
C01W C01T C01H 113.9(7) . . ?
C01W C01T H8AA 109.8 . . ?
C01J C01U H01W 109.5 . . ?
C01J C01U H01X 109.5 . . ?
C01J C01U H01Y 109.5 . . ?
H01W C01U H01X 109.5 . . ?
H01W C01U H01Y 109.5 . . ?
H01X C01U H01Y 109.5 . . ?
C01I C01V H01Z 109.5 . . ?
C01I C01V HL 109.5 . . ?
C01I C01V HM 109.5 . . ?
H01Z C01V HL 109.5 . . ?
H01Z C01V HM 109.5 . . ?
HL C01V HM 109.5 . . ?
C01T C01W H9AA 109.5 . . ?
C01T C01W HN 109.5 . . ?
C01T C01W HO 109.5 . . ?
H9AA C01W HN 109.5 . . ?
H9AA C01W HO 109.5 . . ?
HN C01W HO 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
O002 C00L C010 C01G -156.9(4) . . . . ?
O007 C00P C018 C016 178.4(4) . . . . ?
O008 C00Z C01O C01G 162.0(4) . . . . ?
O008 C01C C01D C00K -4.9(4) . . . . ?
O008 C01C C01D C00T 118.0(4) . . . . ?
O00A C00Y C014 C013 -154.4(4) . . . . ?
O00B C00J C00M C00S -0.4(5) . . . . ?
O00B C00J C00M C00Y 174.8(3) . . . . ?
O00B C00J C00Q C013 161.7(4) . . . . ?
O00E N00I C00V O00C 4.4(6) . . . . ?
O00E N00I C00V O00D -176.2(4) . . . . ?
O00E N00I C01C O008 76.7(5) . . . . ?
O00E N00I C01C C01D -42.4(6) . . . . ?
O00F C00U C011 C01A -179.5(5) . . . . ?
O00F C00U C01P C01E 178.9(5) . . . . ?
N00G N00H C015 O006 156.2(4) . . . . ?
N00G N00H C015 O009 -24.3(7) . . . . ?
N00H N00G C00N O001 6.3(6) . . . . ?
N00H N00G C00N O005 -174.8(4) . . . . ?
N00H N00G C017 O00B 77.6(5) . . . . ?
N00H N00G C017 C00S -40.8(5) . . . . ?
N00I O00E C00X O003 157.1(3) . . . . ?
N00I O00E C00X O004 -24.4(6) . . . . ?
N00I C01C C01D C00K 115.9(4) . . . . ?
N00I C01C C01D C00T -121.2(4) . . . . ?
C00J O00B C017 N00G -118.3(4) . . . . ?
C00J O00B C017 C00S 5.2(4) . . . . ?
C00J C00M C00S C00R -117.0(4) . . . . ?
C00J C00M C00S C017 3.6(4) . . . . ?
C00J C00M C00Y O00A -176.0(4) . . . . ?
C00J C00M C00Y C014 -0.7(5) . . . . ?
C00J C00Q C013 C014 44.1(5) . . . . ?
C00J C00Q C013 C01F 163.7(4) . . . . ?
C00J C00Q C013 C01M -76.0(5) . . . . ?
C00K C00L C010 C01G 28.4(6) . . . . ?
C00K C00Z C01O C01G -18.4(7) . . . . ?
C00L C00K C00Z O008 172.9(4) . . . . ?
C00L C00K C00Z C01O -6.7(7) . . . . ?
C00L C00K C01D C00T 69.0(6) . . . . ?
C00L C00K C01D C01C -169.9(4) . . . . ?
C00L C010 C01G C00W -169.9(4) . . . . ?
C00L C010 C01G C01O -51.4(5) . . . . ?
C00L C010 C01G C01R 68.9(5) . . . . ?
C00M C00J C00Q C013 -18.8(6) . . . . ?
C00M C00S C017 O00B -5.1(4) . . . . ?
C00M C00S C017 N00G 114.8(4) . . . . ?
C00M C00Y C014 C013 30.3(5) . . . . ?
C00N O001 C01J C01N -158.4(5) . . . . ?
C00N O001 C01J C01U 80.6(5) . . . . ?
C00N N00G N00H C015 -76.8(5) . . . . ?
C00N N00G C017 O00B -92.8(5) . . . . ?
C00N N00G C017 C00S 148.7(4) . . . . ?
C00O C00P C018 C016 -2.0(7) . . . . ?
C00P C00O C012 C00T 1.1(8) . . . . ?
C00Q C00J C00M C00S -180.0(4) . . . . ?
C00Q C00J C00M C00Y -4.8(6) . . . . ?
C00Q C013 C014 C00Y -51.9(5) . . . . ?
C00R C00S C017 O00B 117.1(4) . . . . ?
C00R C00S C017 N00G -123.0(4) . . . . ?
C00R C01E C01P C00U 0.8(8) . . . . ?
C00S C00M C00Y O00A -1.8(6) . . . . ?
C00S C00M C00Y C014 173.5(4) . . . . ?
C00S C00R C01A C011 177.0(4) . . . . ?
C00S C00R C01E C01P -177.6(4) . . . . ?
C00T C016 C018 C00P 1.2(8) . . . . ?
C00U C011 C01A C00R 0.4(8) . . . . ?
C00V O00C C01T C01H -159.1(6) . . . . ?
C00V O00C C01T C01W 78.9(6) . . . . ?
C00V N00I C01C O008 -99.6(5) . . . . ?
C00V N00I C01C C01D 141.3(4) . . . . ?
C00W C01G C01O C00Z 163.3(4) . . . . ?
C00X O003 C019 C01B -86.4(5) . . . . ?
C00X O003 C019 C01S 151.4(4) . . . . ?
C00X O00E N00I C00V -71.1(5) . . . . ?
C00X O00E N00I C01C 112.7(4) . . . . ?
C00Y C00M C00S C00R 68.2(5) . . . . ?
C00Y C00M C00S C017 -171.2(4) . . . . ?
C00Z O008 C01C N00I -119.9(4) . . . . ?
C00Z O008 C01C C01D 4.3(4) . . . . ?
C00Z C00K C00L O002 -172.7(4) . . . . ?
C00Z C00K C00L C010 1.9(6) . . . . ?
C00Z C00K C01D C00T -117.0(4) . . . . ?
C00Z C00K C01D C01C 4.1(5) . . . . ?
C010 C01G C01O C00Z 44.6(6) . . . . ?
C011 C00U C01P C01E -1.1(8) . . . . ?
C012 C00O C00P O007 -179.5(4) . . . . ?
C012 C00O C00P C018 0.9(7) . . . . ?
C012 C00T C016 C018 0.8(7) . . . . ?
C012 C00T C01D C00K 59.8(6) . . . . ?
C012 C00T C01D C01C -55.4(6) . . . . ?
C015 O006 C01I C01L -79.7(6) . . . . ?
C015 O006 C01I C01V 158.5(5) . . . . ?
C016 C00T C012 C00O -2.0(7) . . . . ?
C016 C00T C01D C00K -120.0(5) . . . . ?
C016 C00T C01D C01C 124.8(4) . . . . ?
C017 O00B C00J C00M -3.1(4) . . . . ?
C017 O00B C00J C00Q 176.5(3) . . . . ?
C017 N00G N00H C015 112.7(4) . . . . ?
C017 N00G C00N O001 176.6(4) . . . . ?
C017 N00G C00N O005 -4.6(7) . . . . ?
C019 O003 C00X O004 10.5(7) . . . . ?
C019 O003 C00X O00E -170.9(4) . . . . ?
C01A C00R C00S C00M 56.9(6) . . . . ?
C01A C00R C00S C017 -57.7(5) . . . . ?
C01A C00R C01E C01P 0.2(7) . . . . ?
C01C O008 C00Z C00K -1.7(5) . . . . ?
C01C O008 C00Z C01O 177.9(4) . . . . ?
C01C N00I C00V O00C -179.4(4) . . . . ?
C01C N00I C00V O00D 0.0(7) . . . . ?
C01D C00K C00L O002 0.7(7) . . . . ?
C01D C00K C00L C010 175.3(4) . . . . ?
C01D C00K C00Z O008 -1.7(5) . . . . ?
C01D C00K C00Z C01O 178.7(4) . . . . ?
C01D C00T C012 C00O 178.2(4) . . . . ?
C01D C00T C016 C018 -179.4(4) . . . . ?
C01E C00R C00S C00M -125.5(5) . . . . ?
C01E C00R C00S C017 120.0(5) . . . . ?
C01E C00R C01A C011 -0.8(7) . . . . ?
C01F C013 C014 C00Y -170.7(4) . . . . ?
C01I O006 C015 O009 5.8(8) . . . . ?
C01I O006 C015 N00H -174.7(4) . . . . ?
C01J O001 C00N O005 4.2(7) . . . . ?
C01J O001 C00N N00G -177.0(4) . . . . ?
C01K O00F C00U C011 -173.5(5) . . . . ?
C01K O00F C00U C01P 6.4(8) . . . . ?
C01M C013 C014 C00Y 68.0(5) . . . . ?
C01P C00U C011 C01A 0.5(8) . . . . ?
C01Q O007 C00P C00O -177.7(5) . . . . ?
C01Q O007 C00P C018 1.9(7) . . . . ?
C01R C01G C01O C00Z -76.6(5) . . . . ?
C01T O00C C00V O00D 5.3(8) . . . . ?
C01T O00C C00V N00I -175.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.651
_oxdiff_exptl_absorpt_empirical_full_min 0.425
