# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_fxm-zhsub03
_database_code_depnum_ccdc_archive 'CCDC 1837158'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 I N3 O2'
_chemical_formula_sum            'C18 H20 I N3 O2'
_chemical_formula_weight         437.27
_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'
I I -0.3257 6.8362 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.5952(3)
_cell_length_b                   8.1944(3)
_cell_length_c                   34.4405(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1861.29(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    294.2(2)
_cell_measurement_theta_max      71.7880
_cell_measurement_theta_min      5.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         5.137
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.2(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -10.00   1.00    1.00    --  -36.29 -77.00 -60.00   94
  2  ω    -33.00 106.00   1.00    1.00    --   36.29   0.00-120.00  139
  3  ω      1.00  75.00   1.00    1.00    --   36.29 -99.00  60.00   74
  4  ω    -33.00  55.00   1.00    1.00    --   36.29 -38.00  30.00   88
  5  ω     39.00 115.00   1.00    3.95    --  108.71-111.00 120.00   76
  6  ω     37.00 147.00   1.00    3.95    --  108.71 -15.00-150.00  110
  7  ω     41.00 135.00   1.00    3.95    --  108.71 -77.00-150.00   94
  8  ω     39.00 109.00   1.00    3.95    --  108.71 -94.00 150.00   70
  9  ω     40.00 126.00   1.00    3.95    --  108.71 -45.00 -60.00   86
 10  ω     37.00 147.00   1.00    3.95    --  108.71 -15.00 -30.00  110
 11  ω     87.00 178.00   1.00    3.95    --  108.71  30.00   0.00   91
 12  ω   -104.00 -27.00   1.00    1.00    --  -36.29 -77.00  60.00   77
 13  ω    -35.00  66.00   1.00    1.00    --   36.29 -19.00 150.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0226578000
_diffrn_orient_matrix_UB_12      0.1592376000
_diffrn_orient_matrix_UB_13      0.0233741000
_diffrn_orient_matrix_UB_21      -0.0028782000
_diffrn_orient_matrix_UB_22      -0.0985098000
_diffrn_orient_matrix_UB_23      0.0381166000
_diffrn_orient_matrix_UB_31      0.2324238000
_diffrn_orient_matrix_UB_32      -0.0168995000
_diffrn_orient_matrix_UB_33      -0.0017996000
_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         0.693
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                3223
_reflns_number_total             3604
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 Flack x determined using 1120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.020
_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)+(0.1505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00J(H00J,H00K), C00K(H00L,H00M), C00M(H00N,H00O), C00N(H00P,
 H00Q), C00O(H00R,H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00E(H00E), C00G(H00G), C00I(H00I)
2.c Idealised Me refined as rotating group:
 C00H(H00D,H00F,H00H)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I001 I 0.07342(15) 0.16458(12) 0.34061(2) 0.0699(4) Uani 1 1 d . . . . .
O002 O 0.2842(13) 0.5855(8) 0.4752(2) 0.0468(17) Uani 1 1 d . . . . .
H002 H 0.2440 0.6802 0.4753 0.070 Uiso 1 1 calc GR . . . .
O003 O 0.7126(15) 0.5994(9) 0.5028(2) 0.058(2) Uani 1 1 d . . . . .
N004 N 0.4527(13) 0.7007(10) 0.3469(2) 0.0390(16) Uani 1 1 d . . . . .
N005 N 0.4181(13) 0.6730(11) 0.3084(2) 0.0444(18) Uani 1 1 d . . . . .
N006 N 0.7193(12) 0.3824(9) 0.4612(2) 0.0364(16) Uani 1 1 d . . . . .
C007 C 0.5017(16) 0.7351(10) 0.4297(3) 0.038(2) Uani 1 1 d . . . . .
H00A H 0.3810 0.7687 0.4157 0.045 Uiso 1 1 calc R . . . .
H00B H 0.5311 0.8181 0.4490 0.045 Uiso 1 1 calc R . . . .
C008 C 0.5942(14) 0.3212(9) 0.4315(2) 0.0322(16) Uani 1 1 d . . . . .
C009 C 0.4356(14) 0.4270(9) 0.4244(2) 0.0301(16) Uani 1 1 d . . . . .
C00A C 0.6762(15) 0.7255(10) 0.4016(3) 0.0347(18) Uani 1 1 d . . . . .
C00B C 0.6123(18) 0.1725(11) 0.4117(3) 0.046(2) Uani 1 1 d . . . . .
H00C H 0.7212 0.1031 0.4162 0.055 Uiso 1 1 calc R . . . .
C00C C 0.3032(18) 0.2379(12) 0.3794(3) 0.044(2) Uani 1 1 d . . . . .
C00D C 0.4575(14) 0.5727(10) 0.4507(2) 0.0317(17) Uani 1 1 d . . . . .
C00E C 0.6332(16) 0.6890(12) 0.3608(3) 0.041(2) Uani 1 1 d . . . . .
H00E H 0.7386 0.6565 0.3447 0.049 Uiso 1 1 calc R . . . .
C00F C 0.6446(16) 0.5218(11) 0.4750(3) 0.0371(19) Uani 1 1 d . . . . .
C00G C 0.2845(15) 0.3876(12) 0.3986(3) 0.0374(19) Uani 1 1 d . . . . .
H00G H 0.1754 0.4569 0.3941 0.045 Uiso 1 1 calc R . . . .
C00H C 0.8940(18) 0.2979(14) 0.4771(4) 0.054(3) Uani 1 1 d . . . . .
H00D H 0.8491 0.2087 0.4930 0.081 Uiso 1 1 calc GR . . . .
H00F H 0.9723 0.3723 0.4926 0.081 Uiso 1 1 calc GR . . . .
H00H H 0.9762 0.2569 0.4563 0.081 Uiso 1 1 calc GR . . . .
C00I C 0.465(2) 0.1328(12) 0.3855(3) 0.054(3) Uani 1 1 d . . . . .
H00I H 0.4733 0.0354 0.3717 0.065 Uiso 1 1 calc R . . . .
C00J C 0.498(2) 0.5466(18) 0.2451(4) 0.060(3) Uani 1 1 d . . . . .
H00J H 0.5793 0.4613 0.2334 0.072 Uiso 1 1 calc R . . . .
H00K H 0.5308 0.6489 0.2324 0.072 Uiso 1 1 calc R . . . .
C00K C 0.548(2) 0.5588(16) 0.2878(3) 0.056(3) Uani 1 1 d . . . . .
H00L H 0.5349 0.4517 0.2995 0.067 Uiso 1 1 calc R . . . .
H00M H 0.6882 0.5930 0.2906 0.067 Uiso 1 1 calc R . . . .
C00L C 0.866(2) 0.7498(15) 0.4129(4) 0.052(2) Uani 1 1 d . . . . .
C00M C 0.2011(18) 0.6429(17) 0.3029(3) 0.054(3) Uani 1 1 d . . . . .
H00N H 0.1246 0.7296 0.3153 0.064 Uiso 1 1 calc R . . . .
H00O H 0.1649 0.5409 0.3154 0.064 Uiso 1 1 calc R . . . .
C00N C 0.143(2) 0.634(2) 0.2601(4) 0.066(3) Uani 1 1 d . . . . .
H00P H 0.0009 0.6060 0.2578 0.079 Uiso 1 1 calc R . . . .
H00Q H 0.1631 0.7404 0.2482 0.079 Uiso 1 1 calc R . . . .
C00O C 0.271(2) 0.5081(19) 0.2394(4) 0.063(3) Uani 1 1 d . . . . .
H00R H 0.2392 0.5085 0.2119 0.076 Uiso 1 1 calc R . . . .
H00S H 0.2413 0.4005 0.2496 0.076 Uiso 1 1 calc R . . . .


_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
I001 C00C 2.108(11) . ?
O002 H002 0.8200 . ?
O002 C00D 1.424(11) . ?
O003 C00F 1.234(12) . ?
N004 N005 1.364(12) . ?
N004 C00E 1.287(15) . ?
N005 C00K 1.454(14) . ?
N005 C00M 1.465(15) . ?
N006 C008 1.409(11) . ?
N006 C00F 1.331(13) . ?
N006 C00H 1.451(13) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00A 1.506(14) . ?
C007 C00D 1.542(11) . ?
C008 C009 1.380(13) . ?
C008 C00B 1.401(12) . ?
C009 C00D 1.507(11) . ?
C009 C00G 1.374(13) . ?
C00A C00E 1.462(14) . ?
C00A C00L 1.325(17) . ?
C00B H00C 0.9300 . ?
C00B C00I 1.364(18) . ?
C00C C00G 1.398(14) . ?
C00C C00I 1.387(17) . ?
C00D C00F 1.548(13) . ?
C00E H00E 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00D 0.9600 . ?
C00H H00F 0.9600 . ?
C00H H00H 0.9600 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9700 . ?
C00J H00K 0.9700 . ?
C00J C00K 1.509(17) . ?
C00J C00O 1.54(2) . ?
C00K H00L 0.9700 . ?
C00K H00M 0.9700 . ?
C00M H00N 0.9700 . ?
C00M H00O 0.9700 . ?
C00M C00N 1.524(15) . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00N C00O 1.52(2) . ?
C00O H00R 0.9700 . ?
C00O H00S 0.9700 . ?

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
C00D O002 H002 109.5 . . ?
C00E N004 N005 120.4(8) . . ?
N004 N005 C00K 118.8(8) . . ?
N004 N005 C00M 108.4(8) . . ?
C00K N005 C00M 113.9(10) . . ?
C008 N006 C00H 124.7(9) . . ?
C00F N006 C008 110.3(8) . . ?
C00F N006 C00H 124.7(9) . . ?
H00A C007 H00B 107.7 . . ?
C00A C007 H00A 108.8 . . ?
C00A C007 H00B 108.8 . . ?
C00A C007 C00D 113.7(7) . . ?
C00D C007 H00A 108.8 . . ?
C00D C007 H00B 108.8 . . ?
C009 C008 N006 110.4(7) . . ?
C009 C008 C00B 121.6(9) . . ?
C00B C008 N006 127.9(9) . . ?
C008 C009 C00D 108.6(7) . . ?
C00G C009 C008 121.1(8) . . ?
C00G C009 C00D 130.2(8) . . ?
C00E C00A C007 118.6(9) . . ?
C00L C00A C007 121.6(9) . . ?
C00L C00A C00E 119.7(10) . . ?
C008 C00B H00C 121.0 . . ?
C00I C00B C008 117.9(9) . . ?
C00I C00B H00C 121.0 . . ?
C00G C00C I001 119.1(8) . . ?
C00I C00C I001 118.1(7) . . ?
C00I C00C C00G 122.8(10) . . ?
O002 C00D C007 111.5(7) . . ?
O002 C00D C009 109.7(7) . . ?
O002 C00D C00F 109.9(7) . . ?
C007 C00D C00F 109.6(8) . . ?
C009 C00D C007 114.8(7) . . ?
C009 C00D C00F 100.8(7) . . ?
N004 C00E C00A 121.5(9) . . ?
N004 C00E H00E 119.2 . . ?
C00A C00E H00E 119.2 . . ?
O003 C00F N006 125.7(10) . . ?
O003 C00F C00D 124.7(9) . . ?
N006 C00F C00D 109.5(7) . . ?
C009 C00G C00C 116.6(9) . . ?
C009 C00G H00G 121.7 . . ?
C00C C00G H00G 121.7 . . ?
N006 C00H H00D 109.5 . . ?
N006 C00H H00F 109.5 . . ?
N006 C00H H00H 109.5 . . ?
H00D C00H H00F 109.5 . . ?
H00D C00H H00H 109.5 . . ?
H00F C00H H00H 109.5 . . ?
C00B C00I C00C 119.9(9) . . ?
C00B C00I H00I 120.0 . . ?
C00C C00I H00I 120.0 . . ?
H00J C00J H00K 108.1 . . ?
C00K C00J H00J 109.5 . . ?
C00K C00J H00K 109.5 . . ?
C00K C00J C00O 110.6(11) . . ?
C00O C00J H00J 109.5 . . ?
C00O C00J H00K 109.5 . . ?
N005 C00K C00J 112.8(11) . . ?
N005 C00K H00L 109.0 . . ?
N005 C00K H00M 109.0 . . ?
C00J C00K H00L 109.0 . . ?
C00J C00K H00M 109.0 . . ?
H00L C00K H00M 107.8 . . ?
N005 C00M H00N 109.2 . . ?
N005 C00M H00O 109.2 . . ?
N005 C00M C00N 112.1(11) . . ?
H00N C00M H00O 107.9 . . ?
C00N C00M H00N 109.2 . . ?
C00N C00M H00O 109.2 . . ?
C00M C00N H00P 109.6 . . ?
C00M C00N H00Q 109.6 . . ?
H00P C00N H00Q 108.1 . . ?
C00O C00N C00M 110.3(12) . . ?
C00O C00N H00P 109.6 . . ?
C00O C00N H00Q 109.6 . . ?
C00J C00O H00R 109.7 . . ?
C00J C00O H00S 109.7 . . ?
C00N C00O C00J 109.9(11) . . ?
C00N C00O H00R 109.7 . . ?
C00N C00O H00S 109.7 . . ?
H00R C00O H00S 108.2 . . ?

_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 3.833
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# 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_mo_200180524_ZH_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1845392'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.90 H24 I N3 O3'
_chemical_formula_weight         528.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.050(6)
_cell_length_b                   12.052(7)
_cell_length_c                   16.964(16)
_cell_angle_alpha                90.01(3)
_cell_angle_beta                 90.05(2)
_cell_angle_gamma                90.012(11)
_cell_volume                     2463(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      24.52

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76282
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             19980
_reflns_number_gt                14033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.986

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+2.5756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19980
_refine_ls_number_parameters     1129
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
I001 I 1.07724(8) 0.16473(9) 0.08065(10) 0.1358(5) Uani 1 1 d . U . . .
C1 C 0.623(2) 0.0634(16) 0.8198(13) 0.150(8) Uani 1 1 d . U . . .
H1A H 0.633475 -0.000235 0.789701 0.180 Uiso 1 1 calc R U . . .
H1B H 0.650460 0.066319 0.871180 0.180 Uiso 1 1 calc R U . . .
I002 I -0.09708(8) 0.83548(9) 0.58048(10) 0.1361(5) Uani 1 1 d . U . . .
C2 C 0.0539(15) 0.367(2) 0.5690(13) 0.148(8) Uani 1 1 d . U . . .
H2A H -0.009322 0.356501 0.538322 0.178 Uiso 1 1 calc R U . . .
H2B H 0.055790 0.339787 0.620433 0.178 Uiso 1 1 calc R U . . .
I003 I 0.15469(9) -0.08705(9) 0.83064(10) 0.1364(5) Uani 1 1 d . U . . .
C3 C 0.357(2) 0.9373(16) 0.3202(13) 0.154(9) Uani 1 1 d . U . . .
H3A H 0.347991 1.001340 0.290379 0.185 Uiso 1 1 calc R U . . .
H3B H 0.330498 0.934278 0.371554 0.185 Uiso 1 1 calc R U . . .
I004 I 0.82541(9) 1.08720(8) 0.33048(10) 0.1357(5) Uani 1 1 d . U . . .
C4 C 0.9257(15) 0.633(2) 0.0690(13) 0.144(7) Uani 1 1 d . U . . .
H4A H 0.988565 0.643408 0.038057 0.173 Uiso 1 1 calc R U . . .
H4B H 0.924132 0.659360 0.120444 0.173 Uiso 1 1 calc R U . . .
O005 O 0.3310(6) 0.6400(7) 0.4940(4) 0.0787(19) Uani 1 1 d . U . . .
C5 C 0.630(2) 0.642(2) 0.8251(18) 0.200(10) Uani 1 1 d . U . . .
H5A H 0.698074 0.681893 0.834556 0.300 Uiso 1 1 calc R U . . .
H5B H 0.646314 0.574609 0.797362 0.300 Uiso 1 1 calc R U . . .
H5C H 0.595445 0.625081 0.874464 0.300 Uiso 1 1 calc R U . . .
O5 O 0.4896(9) 0.6263(8) 0.7357(6) 0.109(3) Uani 1 1 d . U . . .
O006 O 0.3507(7) 0.3410(7) 0.7438(4) 0.0788(19) Uani 1 1 d . U . . .
C6 C 0.2497(11) 0.9224(10) 0.5304(7) 0.081(2) Uani 1 1 d . U . . .
H6 H 0.286924 0.873068 0.563248 0.097 Uiso 1 1 calc R U . . .
O007 O 0.3800(8) 0.7437(7) 0.6638(5) 0.092(2) Uani 1 1 d . U . . .
C7 C 0.1375(10) 0.7629(10) 0.4762(7) 0.076(2) Uani 1 1 d . U . . .
H7A H 0.058690 0.755243 0.466026 0.091 Uiso 1 1 calc R U . . .
H7B H 0.176715 0.733080 0.431006 0.091 Uiso 1 1 calc R U . . .
O008 O 0.6490(6) 0.3597(7) -0.0061(4) 0.0787(19) Uani 1 1 d . U . . .
C8 C 0.345(2) 0.642(2) 1.0726(18) 0.198(9) Uani 1 1 d . U . . .
H8A H 0.301104 0.705811 1.086233 0.298 Uiso 1 1 calc R U . . .
H8B H 0.407804 0.665311 1.041937 0.298 Uiso 1 1 calc R U . . .
H8C H 0.370296 0.606332 1.119850 0.298 Uiso 1 1 calc R U . . .
O8 O 0.6161(8) 0.5002(9) 0.4860(6) 0.109(3) Uani 1 1 d . U . . .
N009 N 0.1657(7) 0.6961(7) 0.5454(5) 0.0645(14) Uani 1 1 d . U . . .
O00A O 0.7332(7) 0.6096(8) 0.4137(5) 0.092(2) Uani 1 1 d . U . . .
O00B O 0.6294(7) 0.6591(6) 0.2437(4) 0.0784(19) Uani 1 1 d . U . . .
O00C O 0.2473(7) 0.3906(8) 0.9139(5) 0.092(2) Uani 1 1 d . U . . .
O00D O 0.5993(8) 0.2574(7) 0.1639(5) 0.091(2) Uani 1 1 d . U . . .
O00E O 0.3645(8) 0.4993(9) 0.9861(6) 0.110(3) Uani 1 1 d . U . . .
O00F O 0.4903(9) 0.3747(8) 0.2359(6) 0.108(3) Uani 1 1 d . U . . .
N00G N 0.6860(7) 0.8245(7) 0.2956(5) 0.0638(14) Uani 1 1 d . U . . .
N00I N 0.3638(8) 0.5574(8) 0.6593(5) 0.0787(19) Uani 1 1 d . U . . .
H00I H 0.395654 0.495211 0.669599 0.094 Uiso 1 1 calc R U . . .
N00K N 0.8149(7) 0.3039(7) 0.0454(5) 0.0643(14) Uani 1 1 d . U . . .
N00L N 0.2940(7) 0.1757(7) 0.7955(5) 0.0639(14) Uani 1 1 d . U . . .
C00M C 0.2600(8) 0.6369(8) 0.5441(5) 0.0598(15) Uani 1 1 d . U . . .
N00N N 0.5471(8) 0.6265(8) 0.4095(5) 0.0778(19) Uani 1 1 d . U . . .
H00N H 0.484871 0.595200 0.420555 0.093 Uiso 1 1 calc R U . . .
N00O N 0.4328(8) 0.3734(8) 0.9092(5) 0.0780(19) Uani 1 1 d . U . . .
H00O H 0.495018 0.405403 0.919470 0.094 Uiso 1 1 calc R U . . .
C00P C 0.3531(8) 0.2705(8) 0.7939(5) 0.0595(15) Uani 1 1 d . U . . .
N00Q N 0.6166(8) 0.4430(8) 0.1592(5) 0.0792(19) Uani 1 1 d . U . . .
H00Q H 0.585103 0.505270 0.169803 0.095 Uiso 1 1 calc R U . . .
C00R C 0.6270(8) 0.7303(8) 0.2938(5) 0.0598(15) Uani 1 1 d . U . . .
C00T C 0.1045(9) 0.6784(10) 0.6142(6) 0.0719(17) Uani 1 1 d . U . . .
C00U C 0.7202(8) 0.3632(8) 0.0438(5) 0.0601(15) Uani 1 1 d . U . . .
C00W C 0.4318(9) 0.2715(9) 0.8644(6) 0.0668(11) Uani 1 1 d . U . . .
C00X C 0.7187(9) 0.4417(9) 0.1141(6) 0.0668(11) Uani 1 1 d . U . . .
C00Y C 0.7535(10) 0.8529(10) 0.2264(7) 0.076(2) Uani 1 1 d . U . . .
H00A H 0.746314 0.931870 0.216568 0.091 Uiso 1 1 calc R U . . .
H00B H 0.723454 0.814307 0.180958 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.5029(17) 0.215(2) 0.3241(11) 0.145(6) Uani 1 1 d . U . . .
H00C H 0.459475 0.170632 0.359570 0.217 Uiso 1 1 calc R U . . .
H00D H 0.552829 0.260888 0.353878 0.217 Uiso 1 1 calc R U . . .
H00E H 0.544790 0.167359 0.289889 0.217 Uiso 1 1 calc R U . . .
C010 C 0.6691(10) 0.8857(9) 0.3644(6) 0.0722(17) Uani 1 1 d . U . . .
C011 C 0.2613(9) 0.5588(9) 0.6146(6) 0.0674(11) Uani 1 1 d . U . . .
C012 C 0.8541(15) 0.4343(16) 0.2333(8) 0.110(3) Uani 1 1 d . U . . .
H012 H 0.816802 0.487170 0.263142 0.132 Uiso 1 1 calc R U . . .
C013 C 0.7302(10) 0.0779(10) 0.0309(7) 0.079(2) Uani 1 1 d . U . . .
H013 H 0.693176 0.127140 0.063872 0.094 Uiso 1 1 calc R U . . .
C014 C 0.8154(10) 0.1157(10) -0.0167(6) 0.076(2) Uani 1 1 d . U . . .
C015 C 0.1645(10) 0.8847(10) 0.4832(7) 0.077(2) Uani 1 1 d . U . . .
C016 C 0.1264(15) 0.5651(16) 0.7336(8) 0.110(3) Uani 1 1 d . U . . .
H016 H 0.163370 0.511927 0.763351 0.132 Uiso 1 1 calc R U . . .
C017 C 0.777(2) 0.5145(17) 0.5742(11) 0.145(6) Uani 1 1 d . U . . .
H01A H 0.817740 0.471904 0.612361 0.217 Uiso 1 1 calc R U . . .
H01B H 0.732286 0.568611 0.600765 0.217 Uiso 1 1 calc R U . . .
H01C H 0.828182 0.551358 0.539583 0.217 Uiso 1 1 calc R U . . .
C018 C 0.8747(10) 0.8253(10) 0.2332(6) 0.075(2) Uani 1 1 d . U . . .
C019 C 0.4249(16) 0.1364(15) 0.9838(8) 0.109(3) Uani 1 1 d . U . . .
H019 H 0.477839 0.173056 1.014067 0.131 Uiso 1 1 calc R U . . .
C01A C 0.5543(15) 0.8641(15) 0.4831(8) 0.109(3) Uani 1 1 d . U . . .
H01D H 0.501375 0.827127 0.513129 0.131 Uiso 1 1 calc R U . . .
C01B C 0.8752(9) 0.3218(9) 0.1146(6) 0.0714(17) Uani 1 1 d . U . . .
C01C C 0.1620(9) 0.6000(10) 0.6593(6) 0.0746(16) Uani 1 1 d . U . . .
C01D C 0.2802(14) 1.0325(11) 0.5293(8) 0.097(3) Uani 1 1 d . U . . .
H01E H 0.338357 1.056316 0.561165 0.116 Uiso 1 1 calc R U . . .
C01E C 0.8433(10) 0.2369(10) -0.0236(7) 0.076(2) Uani 1 1 d . U . . .
H01F H 0.922335 0.243941 -0.033304 0.091 Uiso 1 1 calc R U . . .
H01G H 0.804836 0.266944 -0.069081 0.091 Uiso 1 1 calc R U . . .
C01F C 0.4095(10) 0.6528(10) 0.6847(7) 0.077(2) Uani 1 1 d . U . . .
C01G C 0.5893(10) 0.8279(9) 0.4087(6) 0.0743(16) Uani 1 1 d . U . . .
C01H C -0.0417(11) 0.2901(14) 0.7794(8) 0.098(3) Uani 1 1 d . U . . .
H01H H -0.065058 0.348466 0.811232 0.117 Uiso 1 1 calc R U . . .
C01I C 0.0676(10) 0.2595(11) 0.7808(7) 0.080(2) Uani 1 1 d . U . . .
H01I H 0.116948 0.296106 0.814050 0.096 Uiso 1 1 calc R U . . .
C01J C 0.2274(10) 0.1468(10) 0.7267(7) 0.076(2) Uani 1 1 d . U . . .
H01J H 0.234415 0.067695 0.717351 0.091 Uiso 1 1 calc R U . . .
H01K H 0.257569 0.184849 0.681158 0.091 Uiso 1 1 calc R U . . .
C01K C 0.3119(10) 0.1147(9) 0.8643(6) 0.0721(17) Uani 1 1 d . U . . .
C01L C 0.8177(9) 0.4004(10) 0.1590(6) 0.0736(16) Uani 1 1 d . U . . .
C01M C 0.7003(14) -0.0321(11) 0.0295(8) 0.096(3) Uani 1 1 d . U . . .
H01M H 0.642415 -0.055924 0.061581 0.116 Uiso 1 1 calc R U . . .
C01N C 0.3901(10) 0.1721(9) 0.9091(6) 0.0734(16) Uani 1 1 d . U . . .
C01O C 0.4767(17) 0.786(2) 0.8248(11) 0.146(6) Uani 1 1 d . U . . .
H01L H 0.436057 0.834939 0.790844 0.219 Uiso 1 1 calc R U . . .
H01N H 0.520178 0.828747 0.861251 0.219 Uiso 1 1 calc R U . . .
H01O H 0.425709 0.739942 0.853526 0.219 Uiso 1 1 calc R U . . .
C01P C 0.3375(10) 0.4191(10) 0.9352(7) 0.076(2) Uani 1 1 d . U . . .
C01Q C 0.1113(15) 0.9628(13) 0.4347(10) 0.109(4) Uani 1 1 d . U . . .
H01Q H 0.056053 0.938948 0.400308 0.131 Uiso 1 1 calc R U . . .
C01R C 0.4271(12) 0.2872(14) 0.2756(9) 0.101(3) Uani 1 1 d . U . . .
C01S C 0.9127(10) 0.7402(11) 0.2805(7) 0.080(2) Uani 1 1 d . U . . .
H01S H 0.863226 0.703031 0.313190 0.096 Uiso 1 1 calc R U . . .
C01T C 0.205(2) 0.4880(18) 1.0733(12) 0.148(6) Uani 1 1 d . U . . .
H01P H 0.164945 0.438950 1.038812 0.223 Uiso 1 1 calc R U . . .
H01R H 0.152925 0.531396 1.103265 0.223 Uiso 1 1 calc R U . . .
H01T H 0.250145 0.445293 1.108559 0.223 Uiso 1 1 calc R U . . .
C01U C 0.8692(14) 0.0382(12) -0.0652(10) 0.108(4) Uani 1 1 d . U . . .
H01U H 0.924627 0.061958 -0.099373 0.130 Uiso 1 1 calc R U . . .
C01V C 0.4279(9) 0.7440(10) 0.3334(7) 0.076(2) Uani 1 1 d . U . . .
H01V H 0.410045 0.682784 0.298453 0.091 Uiso 1 1 calc R U . . .
H01W H 0.377665 0.740297 0.377919 0.091 Uiso 1 1 calc R U . . .
C01W C 0.1393(10) 0.4179(10) 0.5402(7) 0.078(2) Uani 1 1 d . U . . .
C01X C 0.6434(10) 0.5807(10) 0.4345(7) 0.077(2) Uani 1 1 d . U . . .
C01Y C 0.5525(9) 0.2558(10) 0.8335(7) 0.075(2) Uani 1 1 d . U . . .
H01X H 0.570298 0.317027 0.798647 0.090 Uiso 1 1 calc R U . . .
H01Y H 0.603084 0.259271 0.877973 0.090 Uiso 1 1 calc R U . . .
C01Z C -0.1178(11) 0.2371(15) 0.7325(10) 0.105(3) Uani 1 1 d . U . . .
H01Z H -0.191645 0.259609 0.731331 0.126 Uiso 1 1 calc R U . . .
C020 C 0.2458(10) 0.4377(10) 0.5836(7) 0.076(2) Uani 1 1 d . U . . .
H02A H 0.307225 0.419995 0.548908 0.091 Uiso 1 1 calc R U . . .
H02B H 0.249282 0.387277 0.628118 0.091 Uiso 1 1 calc R U . . .
C021 C 0.0279(12) 0.1214(15) 0.6848(10) 0.109(4) Uani 1 1 d . U . . .
H021 H 0.051861 0.065989 0.650654 0.130 Uiso 1 1 calc R U . . .
C022 C 0.5487(9) 0.7286(9) 0.3639(6) 0.0672(11) Uani 1 1 d . U . . .
C023 C 0.5708(10) 0.3482(10) 0.1847(7) 0.077(2) Uani 1 1 d . U . . .
C024 C 0.9520(13) 0.8794(15) 0.1844(10) 0.111(5) Uani 1 1 d . U . . .
H024 H 0.927804 0.934921 0.150426 0.134 Uiso 1 1 calc R U . . .
C025 C 1.0983(11) 0.7634(15) 0.2327(9) 0.105(3) Uani 1 1 d . U . . .
H025 H 1.172330 0.741534 0.231737 0.127 Uiso 1 1 calc R U . . .
C026 C 1.0226(11) 0.7094(14) 0.2799(8) 0.096(3) Uani 1 1 d . U . . .
H026 H 1.046141 0.651368 0.311896 0.115 Uiso 1 1 calc R U . . .
N027 N 0.8502(17) 0.5130(16) -0.1018(8) 0.148(6) Uani 1 1 d . U . . .
C028 C 0.5716(10) 0.1486(10) 0.7901(7) 0.079(2) Uani 1 1 d . U . . .
C029 C 0.1049(10) 0.1751(11) 0.7334(6) 0.077(2) Uani 1 1 d . U . . .
C02A C 0.7527(15) -0.1073(12) -0.0173(9) 0.104(3) Uani 1 1 d . U . . .
H02C H 0.729661 -0.180971 -0.018765 0.125 Uiso 1 1 calc R U . . .
C02B C 0.0077(10) 0.7238(12) 0.6427(9) 0.094(2) Uani 1 1 d . U . . .
N02C N 0.1313(18) 0.4880(17) 0.3976(8) 0.150(6) Uani 1 1 d . U . . .
C02D C 0.4462(12) 0.8600(13) 0.2135(8) 0.097(4) Uani 1 1 d . U . . .
C02E C 0.7347(10) 0.5625(9) 0.0835(7) 0.074(2) Uani 1 1 d . U . . .
H02D H 0.673517 0.580614 0.048591 0.089 Uiso 1 1 calc R U . . .
H02E H 0.731367 0.612870 0.128019 0.089 Uiso 1 1 calc R U . . .
C02F C 0.1308(14) 0.4557(12) 0.4631(8) 0.101(4) Uani 1 1 d . U . . .
C02G C 0.4079(10) 0.8515(10) 0.2900(7) 0.078(2) Uani 1 1 d . U . . .
C02H C 0.8411(10) 0.5816(10) 0.0405(7) 0.077(2) Uani 1 1 d . U . . .
N02I N 0.4776(16) 0.8594(18) 0.1473(9) 0.148(6) Uani 1 1 d . U . . .
C02J C 0.608(2) 0.9630(19) 0.5081(11) 0.140(5) Uani 1 1 d . U . . .
H02J H 0.590821 0.990098 0.557944 0.168 Uiso 1 1 calc R U . . .
C02K C 0.681(2) 1.0195(15) 0.4658(12) 0.132(4) Uani 1 1 d . U . . .
H02K H 0.710642 1.085063 0.485613 0.158 Uiso 1 1 calc R U . . .
C02L C 0.7707(16) 0.3744(15) 0.4662(12) 0.127(5) Uani 1 1 d . U . . .
H02F H 0.724323 0.355388 0.422165 0.190 Uiso 1 1 calc R U . . .
H02G H 0.799386 0.307931 0.489729 0.190 Uiso 1 1 calc R U . . .
H02H H 0.831150 0.419858 0.448426 0.190 Uiso 1 1 calc R U . . .
C02M C -0.0287(15) 0.690(2) 0.7169(11) 0.130(4) Uani 1 1 d . U . . .
H02M H -0.094432 0.719375 0.737034 0.156 Uiso 1 1 calc R U . . .
C02P C 0.2091(16) 0.6263(14) 0.9658(12) 0.125(5) Uani 1 1 d . U . . .
H02I H 0.254731 0.643540 0.921109 0.188 Uiso 1 1 calc R U . . .
H02L H 0.182305 0.693889 0.988995 0.188 Uiso 1 1 calc R U . . .
H02N H 0.147250 0.581836 0.949166 0.188 Uiso 1 1 calc R U . . .
C02Q C 0.2264(15) 1.1078(12) 0.4823(10) 0.105(3) Uani 1 1 d . U . . .
H02Q H 0.248994 1.181553 0.481013 0.126 Uiso 1 1 calc R U . . .
C02S C 0.7031(14) 0.4378(13) 0.5266(9) 0.102(3) Uani 1 1 d . U . . .
C02T C 0.9725(10) 0.2757(12) 0.1427(9) 0.094(2) Uani 1 1 d . U . . .
C02U C 0.9510(19) 0.383(2) 0.2590(11) 0.141(5) Uani 1 1 d . U . . .
H02U H 0.977093 0.400147 0.309081 0.169 Uiso 1 1 calc R U . . .
C02V C 0.8502(13) 0.5448(12) -0.0365(8) 0.099(4) Uani 1 1 d . U . . .
C02X C 0.5332(12) 0.1398(14) 0.7135(8) 0.099(4) Uani 1 1 d . U . . .
C02Y C 0.6167(15) 0.7808(16) 0.7158(12) 0.127(5) Uani 1 1 d . U . . .
H02O H 0.638108 0.733896 0.672656 0.190 Uiso 1 1 calc R U . . .
H02P H 0.681836 0.811368 0.740122 0.190 Uiso 1 1 calc R U . . .
H02R H 0.570672 0.839906 0.696545 0.190 Uiso 1 1 calc R U . . .
C02Z C 0.7131(12) 0.9820(11) 0.3927(9) 0.094(2) Uani 1 1 d . U . . .
C030 C 0.5528(13) 0.7134(13) 0.7757(9) 0.102(3) Uani 1 1 d . U . . .
C031 C 0.3633(15) 0.2187(16) 0.2159(12) 0.127(5) Uani 1 1 d . U . . .
H03A H 0.345178 0.263956 0.171101 0.190 Uiso 1 1 calc R U . . .
H03B H 0.296163 0.191547 0.239491 0.190 Uiso 1 1 calc R U . . .
H03C H 0.407979 0.157100 0.199152 0.190 Uiso 1 1 calc R U . . .
C032 C 0.2764(14) 0.5632(13) 1.0257(9) 0.102(3) Uani 1 1 d . U . . .
C033 C -0.0812(14) 0.1490(17) 0.6867(12) 0.122(5) Uani 1 1 d . U . . .
H033 H -0.132006 0.108470 0.657039 0.147 Uiso 1 1 calc R U . . .
C034 C 0.2672(12) 0.0182(11) 0.8927(9) 0.094(2) Uani 1 1 d . U . . .
N035 N 0.5028(16) 0.1411(18) 0.6477(8) 0.149(6) Uani 1 1 d . U . . .
C036 C 1.0086(15) 0.3098(19) 0.2167(11) 0.129(4) Uani 1 1 d . U . . .
H036 H 1.074384 0.281147 0.236950 0.155 Uiso 1 1 calc R U . . .
C037 C 0.300(2) -0.0179(17) 0.9673(14) 0.122(4) Uani 0.8 1 d . U P . .
H037 H 0.271031 -0.083382 0.987537 0.146 Uiso 1 1 calc R U . . .
C038 C 0.0282(19) 0.619(2) 0.7590(11) 0.142(5) Uani 1 1 d . U . . .
H038 H 0.002211 0.602288 0.809236 0.170 Uiso 1 1 calc R U . . .
C039 C 1.0611(14) 0.8520(17) 0.1861(12) 0.126(5) Uani 1 1 d . U . . .
H039 H 1.111589 0.892171 0.156044 0.151 Uiso 1 1 calc R U . . .
C03A C 0.1381(17) 1.0722(14) 0.4367(12) 0.124(5) Uani 1 1 d . U . . .
H03D H 0.097246 1.123095 0.407407 0.148 Uiso 1 1 calc R U . . .
C03B C 0.370(3) 0.037(2) 1.0080(12) 0.131(5) Uani 0.8 1 d . U P . .
H03E H 0.385830 0.010914 1.058139 0.157 Uiso 1 1 calc R U . . .
C03C C 0.8416(17) -0.0713(14) -0.0628(12) 0.123(5) Uani 1 1 d . U . . .
H03F H 0.882526 -0.122402 -0.091887 0.148 Uiso 1 1 calc R U . . .
C03D C 0.631(2) 0.360(2) 0.5757(18) 0.196(9) Uani 1 1 d . U . . .
H03G H 0.561304 0.349057 0.549924 0.294 Uiso 1 1 calc R U . . .
H03H H 0.619316 0.392042 0.626841 0.294 Uiso 1 1 calc R U . . .
H03I H 0.668355 0.289910 0.581459 0.294 Uiso 1 1 calc R U . . .
C03E C 0.350(2) 0.358(2) 0.3244(18) 0.196(9) Uani 1 1 d . U . . .
H03J H 0.333438 0.424864 0.296413 0.294 Uiso 1 1 calc R U . . .
H03K H 0.385480 0.375662 0.373582 0.294 Uiso 1 1 calc R U . . .
H03L H 0.282897 0.317604 0.334391 0.294 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
I001 C02T 2.119(17) . ?
C1 C028 1.30(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
I002 C02B 2.125(17) . ?
C2 C01W 1.30(2) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
I003 C034 2.133(17) . ?
C3 C02G 1.31(2) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
I004 C02Z 2.134(17) . ?
C4 C02H 1.29(2) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
O005 C00M 1.207(12) . ?
C5 C030 1.52(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O5 C01F 1.335(14) . ?
O5 C030 1.463(15) . ?
O006 C00P 1.203(12) . ?
C6 C01D 1.377(18) . ?
C6 C015 1.378(17) . ?
C6 H6 0.9300 . ?
O007 C01F 1.205(15) . ?
C7 N009 1.463(14) . ?
C7 C015 1.508(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O008 C00U 1.205(12) . ?
C8 C032 1.49(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O8 C01X 1.346(14) . ?
O8 C02S 1.462(16) . ?
N009 C00M 1.342(13) . ?
N009 C00T 1.397(14) . ?
O00A C01X 1.191(15) . ?
O00B C00R 1.208(12) . ?
O00C C01P 1.196(15) . ?
O00D C023 1.200(15) . ?
O00E C01P 1.336(14) . ?
O00E C032 1.474(15) . ?
O00F C023 1.340(14) . ?
O00F C01R 1.465(15) . ?
N00G C00R 1.339(13) . ?
N00G C010 1.396(14) . ?
N00G C00Y 1.469(14) . ?
N00I C01F 1.345(15) . ?
N00I C011 1.449(14) . ?
N00I H00I 0.8600 . ?
N00K C00U 1.347(13) . ?
N00K C01B 1.396(14) . ?
N00K C01E 1.463(14) . ?
N00L C00P 1.346(13) . ?
N00L C01K 1.396(14) . ?
N00L C01J 1.458(14) . ?
C00M C011 1.522(13) . ?
N00N C01X 1.353(15) . ?
N00N C022 1.454(14) . ?
N00N H00N 0.8600 . ?
N00O C01P 1.348(15) . ?
N00O C00W 1.445(14) . ?
N00O H00O 0.8600 . ?
C00P C00W 1.525(13) . ?
N00Q C023 1.341(15) . ?
N00Q C00X 1.450(13) . ?
N00Q H00Q 0.8600 . ?
C00R C022 1.518(13) . ?
C00T C02B 1.377(17) . ?
C00T C01C 1.399(18) . ?
C00U C00X 1.523(13) . ?
C00W C01N 1.503(17) . ?
C00W C01Y 1.557(16) . ?
C00X C01L 1.501(17) . ?
C00X C02E 1.557(16) . ?
C00Y C018 1.503(16) . ?
C00Y H00A 0.9700 . ?
C00Y H00B 0.9700 . ?
C00Z C01R 1.51(3) . ?
C00Z H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C010 C02Z 1.363(17) . ?
C010 C01G 1.406(18) . ?
C011 C01C 1.501(17) . ?
C011 C020 1.562(16) . ?
C012 C02U 1.39(3) . ?
C012 C01L 1.394(16) . ?
C012 H012 0.9300 . ?
C013 C01M 1.375(18) . ?
C013 C014 1.383(17) . ?
C013 H013 0.9300 . ?
C014 C01U 1.403(17) . ?
C014 C01E 1.504(17) . ?
C015 C01Q 1.405(18) . ?
C016 C01C 1.397(16) . ?
C016 C038 1.42(3) . ?
C016 H016 0.9300 . ?
C017 C02S 1.52(3) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 C01S 1.380(17) . ?
C018 C024 1.407(17) . ?
C019 C01N 1.403(16) . ?
C019 C03B 1.43(3) . ?
C019 H019 0.9300 . ?
C01A C01G 1.400(17) . ?
C01A C02J 1.42(3) . ?
C01A H01D 0.9300 . ?
C01B C02T 1.383(17) . ?
C01B C01L 1.395(17) . ?
C01D C02Q 1.37(2) . ?
C01D H01E 0.9300 . ?
C01E H01F 0.9700 . ?
C01E H01G 0.9700 . ?
C01G C022 1.500(17) . ?
C01H C01I 1.368(18) . ?
C01H C01Z 1.37(2) . ?
C01H H01H 0.9300 . ?
C01I C029 1.372(17) . ?
C01I H01I 0.9300 . ?
C01J C029 1.520(17) . ?
C01J H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01K C034 1.370(17) . ?
C01K C01N 1.393(17) . ?
C01M C02A 1.36(2) . ?
C01M H01M 0.9300 . ?
C01O C030 1.52(3) . ?
C01O H01L 0.9600 . ?
C01O H01N 0.9600 . ?
C01O H01O 0.9600 . ?
C01Q C03A 1.36(2) . ?
C01Q H01Q 0.9300 . ?
C01R C03E 1.51(3) . ?
C01R C031 1.52(2) . ?
C01S C026 1.375(18) . ?
C01S H01S 0.9300 . ?
C01T C032 1.49(3) . ?
C01T H01P 0.9600 . ?
C01T H01R 0.9600 . ?
C01T H01T 0.9600 . ?
C01U C03C 1.36(2) . ?
C01U H01U 0.9300 . ?
C01V C02G 1.510(15) . ?
C01V C022 1.555(16) . ?
C01V H01V 0.9700 . ?
C01V H01W 0.9700 . ?
C01W C02F 1.387(19) . ?
C01W C020 1.499(15) . ?
C01Y C028 1.505(15) . ?
C01Y H01X 0.9700 . ?
C01Y H01Y 0.9700 . ?
C01Z C033 1.39(3) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 C033 1.36(2) . ?
C021 C029 1.400(17) . ?
C021 H021 0.9300 . ?
C024 C039 1.36(2) . ?
C024 H024 0.9300 . ?
C025 C026 1.38(2) . ?
C025 C039 1.40(3) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
N027 C02V 1.17(2) . ?
C028 C02X 1.384(19) . ?
C02A C03C 1.39(3) . ?
C02A H02C 0.9300 . ?
C02B C02M 1.39(2) . ?
N02C C02F 1.18(2) . ?
C02D N02I 1.18(2) . ?
C02D C02G 1.381(19) . ?
C02E C02H 1.493(15) . ?
C02E H02D 0.9700 . ?
C02E H02E 0.9700 . ?
C02H C02V 1.384(19) . ?
C02J C02K 1.32(3) . ?
C02J H02J 0.9300 . ?
C02K C02Z 1.38(2) . ?
C02K H02K 0.9300 . ?
C02L C02S 1.52(2) . ?
C02L H02F 0.9600 . ?
C02L H02G 0.9600 . ?
C02L H02H 0.9600 . ?
C02M C038 1.31(3) . ?
C02M H02M 0.9300 . ?
C02P C032 1.51(2) . ?
C02P H02I 0.9600 . ?
C02P H02L 0.9600 . ?
C02P H02N 0.9600 . ?
C02Q C03A 1.38(3) . ?
C02Q H02Q 0.9300 . ?
C02S C03D 1.52(3) . ?
C02T C036 1.39(2) . ?
C02U C036 1.33(3) . ?
C02U H02U 0.9300 . ?
C02X N035 1.17(2) . ?
C02Y C030 1.51(2) . ?
C02Y H02O 0.9600 . ?
C02Y H02P 0.9600 . ?
C02Y H02R 0.9600 . ?
C031 H03A 0.9600 . ?
C031 H03B 0.9600 . ?
C031 H03C 0.9600 . ?
C033 H033 0.9300 . ?
C034 C037 1.40(3) . ?
C036 H036 0.9300 . ?
C037 C03B 1.27(4) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03D 0.9300 . ?
C03B H03E 0.9300 . ?
C03C H03F 0.9300 . ?
C03D H03G 0.9600 . ?
C03D H03H 0.9600 . ?
C03D H03I 0.9600 . ?
C03E H03J 0.9600 . ?
C03E H03K 0.9600 . ?
C03E H03L 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
C028 C1 H1A 120.0 . . ?
C028 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C01W C2 H2A 120.0 . . ?
C01W C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C02G C3 H3A 120.0 . . ?
C02G C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C02H C4 H4A 120.0 . . ?
C02H C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C030 C5 H5A 109.5 . . ?
C030 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C030 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01F O5 C030 120.3(11) . . ?
C01D C6 C015 120.5(12) . . ?
C01D C6 H6 119.7 . . ?
C015 C6 H6 119.7 . . ?
N009 C7 C015 115.0(9) . . ?
N009 C7 H7A 108.5 . . ?
C015 C7 H7A 108.5 . . ?
N009 C7 H7B 108.5 . . ?
C015 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C032 C8 H8A 109.5 . . ?
C032 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C032 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01X O8 C02S 120.1(11) . . ?
C00M N009 C00T 112.3(8) . . ?
C00M N009 C7 118.4(8) . . ?
C00T N009 C7 129.2(9) . . ?
C01P O00E C032 119.8(11) . . ?
C023 O00F C01R 120.2(11) . . ?
C00R N00G C010 112.9(8) . . ?
C00R N00G C00Y 118.3(8) . . ?
C010 N00G C00Y 128.8(9) . . ?
C01F N00I C011 120.4(10) . . ?
C01F N00I H00I 119.8 . . ?
C011 N00I H00I 119.8 . . ?
C00U N00K C01B 112.1(8) . . ?
C00U N00K C01E 118.4(8) . . ?
C01B N00K C01E 129.5(9) . . ?
C00P N00L C01K 112.5(8) . . ?
C00P N00L C01J 118.6(8) . . ?
C01K N00L C01J 128.9(9) . . ?
O005 C00M N009 126.6(9) . . ?
O005 C00M C011 124.4(9) . . ?
N009 C00M C011 108.9(8) . . ?
C01X N00N C022 120.0(10) . . ?
C01X N00N H00N 120.0 . . ?
C022 N00N H00N 120.0 . . ?
C01P N00O C00W 120.8(10) . . ?
C01P N00O H00O 119.6 . . ?
C00W N00O H00O 119.6 . . ?
O006 C00P N00L 126.9(9) . . ?
O006 C00P C00W 124.4(9) . . ?
N00L C00P C00W 108.6(8) . . ?
C023 N00Q C00X 120.7(10) . . ?
C023 N00Q H00Q 119.6 . . ?
C00X N00Q H00Q 119.6 . . ?
O00B C00R N00G 127.1(9) . . ?
O00B C00R C022 123.8(9) . . ?
N00G C00R C022 108.9(8) . . ?
C02B C00T N009 132.8(12) . . ?
C02B C00T C01C 119.8(11) . . ?
N009 C00T C01C 107.4(9) . . ?
O008 C00U N00K 126.7(9) . . ?
O008 C00U C00X 124.3(9) . . ?
N00K C00U C00X 108.9(8) . . ?
N00O C00W C01N 114.5(9) . . ?
N00O C00W C00P 115.1(8) . . ?
C01N C00W C00P 100.4(9) . . ?
N00O C00W C01Y 105.8(9) . . ?
C01N C00W C01Y 112.7(9) . . ?
C00P C00W C01Y 108.4(8) . . ?
N00Q C00X C01L 114.2(9) . . ?
N00Q C00X C00U 115.5(8) . . ?
C01L C00X C00U 100.5(9) . . ?
N00Q C00X C02E 105.8(9) . . ?
C01L C00X C02E 112.4(9) . . ?
C00U C00X C02E 108.6(8) . . ?
N00G C00Y C018 115.2(9) . . ?
N00G C00Y H00A 108.5 . . ?
C018 C00Y H00A 108.5 . . ?
N00G C00Y H00B 108.5 . . ?
C018 C00Y H00B 108.5 . . ?
H00A C00Y H00B 107.5 . . ?
C01R C00Z H00C 109.5 . . ?
C01R C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C01R C00Z H00E 109.5 . . ?
H00C C00Z H00E 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
C02Z C010 N00G 133.4(12) . . ?
C02Z C010 C01G 120.0(11) . . ?
N00G C010 C01G 106.6(9) . . ?
N00I C011 C01C 114.8(9) . . ?
N00I C011 C00M 115.3(8) . . ?
C01C C011 C00M 100.7(9) . . ?
N00I C011 C020 105.4(9) . . ?
C01C C011 C020 112.6(9) . . ?
C00M C011 C020 108.2(8) . . ?
C02U C012 C01L 114.5(18) . . ?
C02U C012 H012 122.8 . . ?
C01L C012 H012 122.8 . . ?
C01M C013 C014 120.1(12) . . ?
C01M C013 H013 119.9 . . ?
C014 C013 H013 119.9 . . ?
C013 C014 C01U 117.8(12) . . ?
C013 C014 C01E 122.1(10) . . ?
C01U C014 C01E 119.8(11) . . ?
C6 C015 C01Q 117.3(12) . . ?
C6 C015 C7 121.8(10) . . ?
C01Q C015 C7 120.5(11) . . ?
C01C C016 C038 113.2(17) . . ?
C01C C016 H016 123.4 . . ?
C038 C016 H016 123.4 . . ?
C02S C017 H01A 109.5 . . ?
C02S C017 H01B 109.5 . . ?
H01A C017 H01B 109.5 . . ?
C02S C017 H01C 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01S C018 C024 117.8(12) . . ?
C01S C018 C00Y 122.1(10) . . ?
C024 C018 C00Y 119.7(11) . . ?
C01N C019 C03B 112.2(18) . . ?
C01N C019 H019 123.9 . . ?
C03B C019 H019 123.9 . . ?
C01G C01A C02J 113.1(17) . . ?
C01G C01A H01D 123.5 . . ?
C02J C01A H01D 123.5 . . ?
C02T C01B C01L 120.5(11) . . ?
C02T C01B N00K 131.9(12) . . ?
C01L C01B N00K 107.5(9) . . ?
C016 C01C C00T 123.0(13) . . ?
C016 C01C C011 127.0(13) . . ?
C00T C01C C011 110.0(9) . . ?
C02Q C01D C6 121.3(15) . . ?
C02Q C01D H01E 119.3 . . ?
C6 C01D H01E 119.3 . . ?
N00K C01E C014 114.9(9) . . ?
N00K C01E H01F 108.5 . . ?
C014 C01E H01F 108.5 . . ?
N00K C01E H01G 108.5 . . ?
C014 C01E H01G 108.5 . . ?
H01F C01E H01G 107.5 . . ?
O007 C01F O5 128.4(10) . . ?
O007 C01F N00I 124.2(10) . . ?
O5 C01F N00I 107.4(10) . . ?
C01A C01G C010 122.3(13) . . ?
C01A C01G C022 127.4(13) . . ?
C010 C01G C022 110.3(9) . . ?
C01I C01H C01Z 121.9(15) . . ?
C01I C01H H01H 119.1 . . ?
C01Z C01H H01H 119.1 . . ?
C01H C01I C029 120.4(12) . . ?
C01H C01I H01I 119.8 . . ?
C029 C01I H01I 119.8 . . ?
N00L C01J C029 114.9(9) . . ?
N00L C01J H01J 108.5 . . ?
C029 C01J H01J 108.5 . . ?
N00L C01J H01K 108.5 . . ?
C029 C01J H01K 108.5 . . ?
H01J C01J H01K 107.5 . . ?
C034 C01K C01N 119.7(11) . . ?
C034 C01K N00L 132.9(12) . . ?
C01N C01K N00L 107.3(9) . . ?
C012 C01L C01B 122.1(13) . . ?
C012 C01L C00X 127.6(13) . . ?
C01B C01L C00X 110.2(8) . . ?
C02A C01M C013 122.0(15) . . ?
C02A C01M H01M 119.0 . . ?
C013 C01M H01M 119.0 . . ?
C01K C01N C019 122.8(13) . . ?
C01K C01N C00W 110.3(8) . . ?
C019 C01N C00W 126.9(13) . . ?
C030 C01O H01L 109.5 . . ?
C030 C01O H01N 109.5 . . ?
H01L C01O H01N 109.5 . . ?
C030 C01O H01O 109.5 . . ?
H01L C01O H01O 109.5 . . ?
H01N C01O H01O 109.5 . . ?
O00C C01P O00E 128.6(10) . . ?
O00C C01P N00O 124.0(10) . . ?
O00E C01P N00O 107.4(10) . . ?
C03A C01Q C015 121.8(15) . . ?
C03A C01Q H01Q 119.1 . . ?
C015 C01Q H01Q 119.1 . . ?
O00F C01R C03E 99.6(14) . . ?
O00F C01R C00Z 110.6(13) . . ?
C03E C01R C00Z 113.5(19) . . ?
O00F C01R C031 110.4(12) . . ?
C03E C01R C031 111.3(19) . . ?
C00Z C01R C031 111.0(16) . . ?
C026 C01S C018 121.0(12) . . ?
C026 C01S H01S 119.5 . . ?
C018 C01S H01S 119.5 . . ?
C032 C01T H01P 109.5 . . ?
C032 C01T H01R 109.5 . . ?
H01P C01T H01R 109.5 . . ?
C032 C01T H01T 109.5 . . ?
H01P C01T H01T 109.5 . . ?
H01R C01T H01T 109.5 . . ?
C03C C01U C014 121.0(15) . . ?
C03C C01U H01U 119.5 . . ?
C014 C01U H01U 119.5 . . ?
C02G C01V C022 114.4(10) . . ?
C02G C01V H01V 108.6 . . ?
C022 C01V H01V 108.6 . . ?
C02G C01V H01W 108.6 . . ?
C022 C01V H01W 108.6 . . ?
H01V C01V H01W 107.6 . . ?
C2 C01W C02F 117.0(14) . . ?
C2 C01W C020 124.7(14) . . ?
C02F C01W C020 118.3(12) . . ?
O00A C01X O8 128.7(10) . . ?
O00A C01X N00N 124.6(10) . . ?
O8 C01X N00N 106.8(10) . . ?
C028 C01Y C00W 114.3(10) . . ?
C028 C01Y H01X 108.7 . . ?
C00W C01Y H01X 108.7 . . ?
C028 C01Y H01Y 108.7 . . ?
C00W C01Y H01Y 108.7 . . ?
H01X C01Y H01Y 107.6 . . ?
C01H C01Z C033 117.9(13) . . ?
C01H C01Z H01Z 121.0 . . ?
C033 C01Z H01Z 121.0 . . ?
C01W C020 C011 114.6(10) . . ?
C01W C020 H02A 108.6 . . ?
C011 C020 H02A 108.6 . . ?
C01W C020 H02B 108.6 . . ?
C011 C020 H02B 108.6 . . ?
H02A C020 H02B 107.6 . . ?
C033 C021 C029 121.0(15) . . ?
C033 C021 H021 119.5 . . ?
C029 C021 H021 119.5 . . ?
N00N C022 C01G 114.2(9) . . ?
N00N C022 C00R 115.9(8) . . ?
C01G C022 C00R 100.6(9) . . ?
N00N C022 C01V 105.4(9) . . ?
C01G C022 C01V 112.2(9) . . ?
C00R C022 C01V 108.6(8) . . ?
O00D C023 O00F 128.0(10) . . ?
O00D C023 N00Q 124.3(10) . . ?
O00F C023 N00Q 107.7(10) . . ?
C039 C024 C018 121.1(16) . . ?
C039 C024 H024 119.4 . . ?
C018 C024 H024 119.4 . . ?
C026 C025 C039 118.4(13) . . ?
C026 C025 H025 120.8 . . ?
C039 C025 H025 120.8 . . ?
C01S C026 C025 121.0(15) . . ?
C01S C026 H026 119.5 . . ?
C025 C026 H026 119.5 . . ?
C1 C028 C02X 117.6(14) . . ?
C1 C028 C01Y 124.1(14) . . ?
C02X C028 C01Y 118.3(12) . . ?
C01I C029 C021 118.1(12) . . ?
C01I C029 C01J 121.9(10) . . ?
C021 C029 C01J 119.7(11) . . ?
C01M C02A C03C 118.3(14) . . ?
C01M C02A H02C 120.8 . . ?
C03C C02A H02C 120.8 . . ?
C00T C02B C02M 118.0(16) . . ?
C00T C02B I002 125.5(10) . . ?
C02M C02B I002 116.4(12) . . ?
N02I C02D C02G 175.3(18) . . ?
C02H C02E C00X 114.4(10) . . ?
C02H C02E H02D 108.7 . . ?
C00X C02E H02D 108.7 . . ?
C02H C02E H02E 108.7 . . ?
C00X C02E H02E 108.7 . . ?
H02D C02E H02E 107.6 . . ?
N02C C02F C01W 175.4(18) . . ?
C3 C02G C02D 117.9(14) . . ?
C3 C02G C01V 124.2(14) . . ?
C02D C02G C01V 117.9(12) . . ?
C4 C02H C02V 116.4(14) . . ?
C4 C02H C02E 124.9(13) . . ?
C02V C02H C02E 118.7(12) . . ?
C02K C02J C01A 124.9(16) . . ?
C02K C02J H02J 117.5 . . ?
C01A C02J H02J 117.5 . . ?
C02J C02K C02Z 120.5(17) . . ?
C02J C02K H02K 119.7 . . ?
C02Z C02K H02K 119.7 . . ?
C02S C02L H02F 109.5 . . ?
C02S C02L H02G 109.5 . . ?
H02F C02L H02G 109.5 . . ?
C02S C02L H02H 109.5 . . ?
H02F C02L H02H 109.5 . . ?
H02G C02L H02H 109.5 . . ?
C038 C02M C02B 121.1(17) . . ?
C038 C02M H02M 119.5 . . ?
C02B C02M H02M 119.5 . . ?
C032 C02P H02I 109.5 . . ?
C032 C02P H02L 109.5 . . ?
H02I C02P H02L 109.5 . . ?
C032 C02P H02N 109.5 . . ?
H02I C02P H02N 109.5 . . ?
H02L C02P H02N 109.5 . . ?
C01D C02Q C03A 118.9(14) . . ?
C01D C02Q H02Q 120.5 . . ?
C03A C02Q H02Q 120.5 . . ?
O8 C02S C02L 109.1(12) . . ?
O8 C02S C017 111.0(14) . . ?
C02L C02S C017 110.5(16) . . ?
O8 C02S C03D 99.7(14) . . ?
C02L C02S C03D 111.4(19) . . ?
C017 C02S C03D 114.6(19) . . ?
C01B C02T C036 117.2(16) . . ?
C01B C02T I001 126.0(10) . . ?
C036 C02T I001 116.6(12) . . ?
C036 C02U C012 124.3(16) . . ?
C036 C02U H02U 117.8 . . ?
C012 C02U H02U 117.8 . . ?
N027 C02V C02H 175.4(18) . . ?
N035 C02X C028 174.6(18) . . ?
C030 C02Y H02O 109.5 . . ?
C030 C02Y H02P 109.5 . . ?
H02O C02Y H02P 109.5 . . ?
C030 C02Y H02R 109.5 . . ?
H02O C02Y H02R 109.5 . . ?
H02P C02Y H02R 109.5 . . ?
C010 C02Z C02K 119.1(17) . . ?
C010 C02Z I004 125.3(10) . . ?
C02K C02Z I004 115.5(13) . . ?
O5 C030 C02Y 109.8(12) . . ?
O5 C030 C01O 110.7(13) . . ?
C02Y C030 C01O 111.6(16) . . ?
O5 C030 C5 99.8(14) . . ?
C02Y C030 C5 111.2(19) . . ?
C01O C030 C5 113.2(19) . . ?
C01R C031 H03A 109.5 . . ?
C01R C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
C01R C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
O00E C032 C01T 110.4(14) . . ?
O00E C032 C8 100.2(14) . . ?
C01T C032 C8 114.9(19) . . ?
O00E C032 C02P 110.1(12) . . ?
C01T C032 C02P 111.2(17) . . ?
C8 C032 C02P 109.6(19) . . ?
C021 C033 C01Z 120.6(14) . . ?
C021 C033 H033 119.7 . . ?
C01Z C033 H033 119.7 . . ?
C01K C034 C037 118.2(18) . . ?
C01K C034 I003 125.5(10) . . ?
C037 C034 I003 116.3(14) . . ?
C02U C036 C02T 121.3(17) . . ?
C02U C036 H036 119.4 . . ?
C02T C036 H036 119.4 . . ?
C03B C037 C034 121(2) . . ?
C03B C037 H037 119.5 . . ?
C034 C037 H037 119.5 . . ?
C02M C038 C016 124.9(16) . . ?
C02M C038 H038 117.6 . . ?
C016 C038 H038 117.6 . . ?
C024 C039 C025 120.5(15) . . ?
C024 C039 H039 119.8 . . ?
C025 C039 H039 119.8 . . ?
C01Q C03A C02Q 119.8(15) . . ?
C01Q C03A H03D 120.1 . . ?
C02Q C03A H03D 120.1 . . ?
C037 C03B C019 126.1(18) . . ?
C037 C03B H03E 117.0 . . ?
C019 C03B H03E 117.0 . . ?
C01U C03C C02A 120.5(15) . . ?
C01U C03C H03F 119.8 . . ?
C02A C03C H03F 119.8 . . ?
C02S C03D H03G 109.5 . . ?
C02S C03D H03H 109.5 . . ?
H03G C03D H03H 109.5 . . ?
C02S C03D H03I 109.5 . . ?
H03G C03D H03I 109.5 . . ?
H03H C03D H03I 109.5 . . ?
C01R C03E H03J 109.5 . . ?
C01R C03E H03K 109.5 . . ?
H03J C03E H03K 109.5 . . ?
C01R C03E H03L 109.5 . . ?
H03J C03E H03L 109.5 . . ?
H03K C03E H03L 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
C015 C7 N009 C00M -99.8(12) . . . . ?
C015 C7 N009 C00T 84.3(13) . . . . ?
C00T N009 C00M O005 -176.2(10) . . . . ?
C7 N009 C00M O005 7.3(15) . . . . ?
C00T N009 C00M C011 6.8(11) . . . . ?
C7 N009 C00M C011 -169.7(8) . . . . ?
C01K N00L C00P O006 -176.8(10) . . . . ?
C01J N00L C00P O006 6.7(15) . . . . ?
C01K N00L C00P C00W 7.2(11) . . . . ?
C01J N00L C00P C00W -169.3(8) . . . . ?
C010 N00G C00R O00B -176.1(10) . . . . ?
C00Y N00G C00R O00B 6.8(15) . . . . ?
C010 N00G C00R C022 7.3(11) . . . . ?
C00Y N00G C00R C022 -169.8(8) . . . . ?
C00M N009 C00T C02B 176.4(12) . . . . ?
C7 N009 C00T C02B -7.5(19) . . . . ?
C00M N009 C00T C01C -1.7(11) . . . . ?
C7 N009 C00T C01C 174.4(9) . . . . ?
C01B N00K C00U O008 -175.6(10) . . . . ?
C01E N00K C00U O008 7.4(15) . . . . ?
C01B N00K C00U C00X 7.4(11) . . . . ?
C01E N00K C00U C00X -169.6(8) . . . . ?
C01P N00O C00W C01N -64.4(13) . . . . ?
C01P N00O C00W C00P 51.2(15) . . . . ?
C01P N00O C00W C01Y 170.9(10) . . . . ?
O006 C00P C00W N00O 51.4(15) . . . . ?
N00L C00P C00W N00O -132.5(10) . . . . ?
O006 C00P C00W C01N 174.8(10) . . . . ?
N00L C00P C00W C01N -9.0(10) . . . . ?
O006 C00P C00W C01Y -66.9(13) . . . . ?
N00L C00P C00W C01Y 109.3(10) . . . . ?
C023 N00Q C00X C01L -65.2(13) . . . . ?
C023 N00Q C00X C00U 50.6(15) . . . . ?
C023 N00Q C00X C02E 170.7(10) . . . . ?
O008 C00U C00X N00Q 50.6(15) . . . . ?
N00K C00U C00X N00Q -132.3(10) . . . . ?
O008 C00U C00X C01L 173.9(10) . . . . ?
N00K C00U C00X C01L -9.0(10) . . . . ?
O008 C00U C00X C02E -68.0(13) . . . . ?
N00K C00U C00X C02E 109.1(10) . . . . ?
C00R N00G C00Y C018 -99.2(12) . . . . ?
C010 N00G C00Y C018 84.1(13) . . . . ?
C00R N00G C010 C02Z 177.2(12) . . . . ?
C00Y N00G C010 C02Z -6.0(19) . . . . ?
C00R N00G C010 C01G -2.6(11) . . . . ?
C00Y N00G C010 C01G 174.2(9) . . . . ?
C01F N00I C011 C01C -65.0(13) . . . . ?
C01F N00I C011 C00M 51.3(15) . . . . ?
C01F N00I C011 C020 170.5(10) . . . . ?
O005 C00M C011 N00I 50.2(15) . . . . ?
N009 C00M C011 N00I -132.7(10) . . . . ?
O005 C00M C011 C01C 174.3(10) . . . . ?
N009 C00M C011 C01C -8.7(10) . . . . ?
O005 C00M C011 C020 -67.5(13) . . . . ?
N009 C00M C011 C020 109.6(10) . . . . ?
C01M C013 C014 C01U -0.4(19) . . . . ?
C01M C013 C014 C01E 173.5(12) . . . . ?
C01D C6 C015 C01Q 0(2) . . . . ?
C01D C6 C015 C7 173.1(12) . . . . ?
N009 C7 C015 C6 28.1(17) . . . . ?
N009 C7 C015 C01Q -159.1(13) . . . . ?
N00G C00Y C018 C01S 27.5(16) . . . . ?
N00G C00Y C018 C024 -159.2(13) . . . . ?
C00U N00K C01B C02T 176.5(11) . . . . ?
C01E N00K C01B C02T -7.0(18) . . . . ?
C00U N00K C01B C01L -2.2(11) . . . . ?
C01E N00K C01B C01L 174.4(9) . . . . ?
C038 C016 C01C C00T -1(2) . . . . ?
C038 C016 C01C C011 -178.9(14) . . . . ?
C02B C00T C01C C016 -0.6(17) . . . . ?
N009 C00T C01C C016 177.8(11) . . . . ?
C02B C00T C01C C011 177.3(10) . . . . ?
N009 C00T C01C C011 -4.3(11) . . . . ?
N00I C011 C01C C016 -50.1(16) . . . . ?
C00M C011 C01C C016 -174.5(12) . . . . ?
C020 C011 C01C C016 70.5(14) . . . . ?
N00I C011 C01C C00T 132.2(9) . . . . ?
C00M C011 C01C C00T 7.7(11) . . . . ?
C020 C011 C01C C00T -107.2(10) . . . . ?
C015 C6 C01D C02Q 1(2) . . . . ?
C00U N00K C01E C014 -99.1(12) . . . . ?
C01B N00K C01E C014 84.5(14) . . . . ?
C013 C014 C01E N00K 27.1(16) . . . . ?
C01U C014 C01E N00K -159.1(13) . . . . ?
C030 O5 C01F O007 1(2) . . . . ?
C030 O5 C01F N00I -178.1(13) . . . . ?
C011 N00I C01F O007 -11.1(19) . . . . ?
C011 N00I C01F O5 168.5(10) . . . . ?
C02J C01A C01G C010 0(2) . . . . ?
C02J C01A C01G C022 -178.7(13) . . . . ?
C02Z C010 C01G C01A -1.7(17) . . . . ?
N00G C010 C01G C01A 178.1(11) . . . . ?
C02Z C010 C01G C022 176.9(10) . . . . ?
N00G C010 C01G C022 -3.4(11) . . . . ?
C01Z C01H C01I C029 1(2) . . . . ?
C00P N00L C01J C029 -98.9(12) . . . . ?
C01K N00L C01J C029 85.2(13) . . . . ?
C00P N00L C01K C034 176.5(12) . . . . ?
C01J N00L C01K C034 -7.4(19) . . . . ?
C00P N00L C01K C01N -1.8(11) . . . . ?
C01J N00L C01K C01N 174.2(9) . . . . ?
C02U C012 C01L C01B -1(2) . . . . ?
C02U C012 C01L C00X -178.4(14) . . . . ?
C02T C01B C01L C012 -1.0(17) . . . . ?
N00K C01B C01L C012 177.9(11) . . . . ?
C02T C01B C01L C00X 177.1(10) . . . . ?
N00K C01B C01L C00X -4.1(11) . . . . ?
N00Q C00X C01L C012 -50.0(16) . . . . ?
C00U C00X C01L C012 -174.3(12) . . . . ?
C02E C00X C01L C012 70.5(14) . . . . ?
N00Q C00X C01L C01B 132.0(9) . . . . ?
C00U C00X C01L C01B 7.8(10) . . . . ?
C02E C00X C01L C01B -107.5(10) . . . . ?
C014 C013 C01M C02A 1(2) . . . . ?
C034 C01K C01N C019 -1.0(17) . . . . ?
N00L C01K C01N C019 177.6(11) . . . . ?
C034 C01K C01N C00W 176.9(10) . . . . ?
N00L C01K C01N C00W -4.5(11) . . . . ?
C03B C019 C01N C01K -1(2) . . . . ?
C03B C019 C01N C00W -178.7(14) . . . . ?
N00O C00W C01N C01K 132.0(9) . . . . ?
C00P C00W C01N C01K 8.1(10) . . . . ?
C01Y C00W C01N C01K -107.1(10) . . . . ?
N00O C00W C01N C019 -50.2(15) . . . . ?
C00P C00W C01N C019 -174.1(12) . . . . ?
C01Y C00W C01N C019 70.8(14) . . . . ?
C032 O00E C01P O00C 2(2) . . . . ?
C032 O00E C01P N00O -178.8(13) . . . . ?
C00W N00O C01P O00C -12.0(19) . . . . ?
C00W N00O C01P O00E 168.8(10) . . . . ?
C6 C015 C01Q C03A -3(2) . . . . ?
C7 C015 C01Q C03A -176.4(16) . . . . ?
C023 O00F C01R C03E -179.9(18) . . . . ?
C023 O00F C01R C00Z 60.4(19) . . . . ?
C023 O00F C01R C031 -62.8(19) . . . . ?
C024 C018 C01S C026 0(2) . . . . ?
C00Y C018 C01S C026 173.6(12) . . . . ?
C013 C014 C01U C03C -3(2) . . . . ?
C01E C014 C01U C03C -176.8(16) . . . . ?
C02S O8 C01X O00A 2(2) . . . . ?
C02S O8 C01X N00N -177.3(13) . . . . ?
C022 N00N C01X O00A -10.2(19) . . . . ?
C022 N00N C01X O8 169.3(10) . . . . ?
N00O C00W C01Y C028 175.5(10) . . . . ?
C01N C00W C01Y C028 49.6(13) . . . . ?
C00P C00W C01Y C028 -60.6(13) . . . . ?
C01I C01H C01Z C033 1(2) . . . . ?
C2 C01W C020 C011 -103.7(19) . . . . ?
C02F C01W C020 C011 77.1(15) . . . . ?
N00I C011 C020 C01W 175.8(10) . . . . ?
C01C C011 C020 C01W 49.9(13) . . . . ?
C00M C011 C020 C01W -60.4(13) . . . . ?
C01X N00N C022 C01G -66.2(13) . . . . ?
C01X N00N C022 C00R 50.0(15) . . . . ?
C01X N00N C022 C01V 170.1(10) . . . . ?
C01A C01G C022 N00N -49.6(16) . . . . ?
C010 C01G C022 N00N 131.9(9) . . . . ?
C01A C01G C022 C00R -174.5(12) . . . . ?
C010 C01G C022 C00R 7.1(11) . . . . ?
C01A C01G C022 C01V 70.2(14) . . . . ?
C010 C01G C022 C01V -108.2(10) . . . . ?
O00B C00R C022 N00N 51.1(15) . . . . ?
N00G C00R C022 N00N -132.2(10) . . . . ?
O00B C00R C022 C01G 174.7(10) . . . . ?
N00G C00R C022 C01G -8.5(10) . . . . ?
O00B C00R C022 C01V -67.3(13) . . . . ?
N00G C00R C022 C01V 109.5(10) . . . . ?
C02G C01V C022 N00N 174.8(10) . . . . ?
C02G C01V C022 C01G 49.9(13) . . . . ?
C02G C01V C022 C00R -60.4(13) . . . . ?
C01R O00F C023 O00D 2(2) . . . . ?
C01R O00F C023 N00Q -178.2(13) . . . . ?
C00X N00Q C023 O00D -11.0(19) . . . . ?
C00X N00Q C023 O00F 169.0(10) . . . . ?
C01S C018 C024 C039 -3(2) . . . . ?
C00Y C018 C024 C039 -176.3(17) . . . . ?
C018 C01S C026 C025 1(2) . . . . ?
C039 C025 C026 C01S 1(2) . . . . ?
C00W C01Y C028 C1 -104.0(19) . . . . ?
C00W C01Y C028 C02X 76.9(15) . . . . ?
C01H C01I C029 C021 -1(2) . . . . ?
C01H C01I C029 C01J 173.4(12) . . . . ?
C033 C021 C029 C01I -3(2) . . . . ?
C033 C021 C029 C01J -176.7(16) . . . . ?
N00L C01J C029 C01I 26.6(17) . . . . ?
N00L C01J C029 C021 -159.5(13) . . . . ?
C013 C01M C02A C03C 2(2) . . . . ?
N009 C00T C02B C02M -176.9(13) . . . . ?
C01C C00T C02B C02M 0.9(18) . . . . ?
N009 C00T C02B I002 6.4(18) . . . . ?
C01C C00T C02B I002 -175.7(8) . . . . ?
N00Q C00X C02E C02H 175.2(10) . . . . ?
C01L C00X C02E C02H 50.0(13) . . . . ?
C00U C00X C02E C02H -60.2(13) . . . . ?
C022 C01V C02G C3 -102.9(19) . . . . ?
C022 C01V C02G C02D 76.7(15) . . . . ?
C00X C02E C02H C4 -104.4(19) . . . . ?
C00X C02E C02H C02V 77.5(15) . . . . ?
C01G C01A C02J C02K 2(3) . . . . ?
C01A C02J C02K C02Z -2(3) . . . . ?
C00T C02B C02M C038 1(3) . . . . ?
I002 C02B C02M C038 177.8(17) . . . . ?
C6 C01D C02Q C03A 2(2) . . . . ?
C01X O8 C02S C02L -63.0(19) . . . . ?
C01X O8 C02S C017 59.0(19) . . . . ?
C01X O8 C02S C03D -179.8(18) . . . . ?
C01L C01B C02T C036 0.9(18) . . . . ?
N00K C01B C02T C036 -177.7(12) . . . . ?
C01L C01B C02T I001 -175.2(8) . . . . ?
N00K C01B C02T I001 6.3(18) . . . . ?
C01L C012 C02U C036 3(3) . . . . ?
N00G C010 C02Z C02K -177.7(13) . . . . ?
C01G C010 C02Z C02K 2.0(18) . . . . ?
N00G C010 C02Z I004 5.2(19) . . . . ?
C01G C010 C02Z I004 -175.1(8) . . . . ?
C02J C02K C02Z C010 0(3) . . . . ?
C02J C02K C02Z I004 177.3(17) . . . . ?
C01F O5 C030 C02Y -63.1(19) . . . . ?
C01F O5 C030 C01O 60.5(19) . . . . ?
C01F O5 C030 C5 -179.9(18) . . . . ?
C01P O00E C032 C01T 60(2) . . . . ?
C01P O00E C032 C8 -178.3(19) . . . . ?
C01P O00E C032 C02P -62.9(19) . . . . ?
C029 C021 C033 C01Z 5(3) . . . . ?
C01H C01Z C033 C021 -4(3) . . . . ?
C01N C01K C034 C037 1.6(18) . . . . ?
N00L C01K C034 C037 -176.6(13) . . . . ?
C01N C01K C034 I003 -175.9(8) . . . . ?
N00L C01K C034 I003 5.9(18) . . . . ?
C012 C02U C036 C02T -3(3) . . . . ?
C01B C02T C036 C02U 1(3) . . . . ?
I001 C02T C036 C02U 177.4(16) . . . . ?
C01K C034 C037 C03B 0(3) . . . . ?
I003 C034 C037 C03B 177.9(19) . . . . ?
C02B C02M C038 C016 -3(3) . . . . ?
C01C C016 C038 C02M 3(3) . . . . ?
C018 C024 C039 C025 4(3) . . . . ?
C026 C025 C039 C024 -4(3) . . . . ?
C015 C01Q C03A C02Q 6(3) . . . . ?
C01D C02Q C03A C01Q -5(3) . . . . ?
C034 C037 C03B C019 -3(4) . . . . ?
C01N C019 C03B C037 3(3) . . . . ?
C014 C01U C03C C02A 6(3) . . . . ?
C01M C02A C03C C01U -5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A I002 0.97 2.87 3.449(13) 119.2 .
N00I H00I O006 0.86 2.31 2.980(12) 135.0 .
N00N H00N O005 0.86 2.30 2.977(12) 135.9 .
N00O H00O O008 0.86 2.31 2.978(12) 134.7 1_556
N00Q H00Q O00B 0.86 2.30 2.976(12) 135.6 .
C00Y H00A I004 0.97 2.85 3.440(13) 119.8 .
C00Z H00E O00D 0.96 2.49 3.00(2) 113.5 .
C01E H01F I001 0.97 2.85 3.438(13) 119.9 .
C01J H01J I003 0.97 2.85 3.438(13) 120.2 .
C01V H01W O005 0.97 2.38 3.219(12) 144.7 .
C01Y H01Y O008 0.97 2.37 3.211(12) 144.2 1_556
C020 H02B O006 0.97 2.38 3.214(13) 144.2 .
C02E H02E O00B 0.97 2.38 3.218(12) 144.1 .

_refine_diff_density_max         1.329
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_cu_20180508_zh_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1842770'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 N4 O4'
_chemical_formula_weight         572.73

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.1154(11)
_cell_length_b                   9.9402(13)
_cell_length_c                   10.7840(14)
_cell_angle_alpha                78.245(5)
_cell_angle_beta                 87.577(6)
_cell_angle_gamma                69.347(5)
_cell_volume                     796.54(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7489
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      68.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13762
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.189
_diffrn_reflns_theta_max         68.491
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5616
_reflns_number_gt                5291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    0.932

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.0448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5616
_refine_ls_number_parameters     383
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4279(3) 0.55808(17) 0.65277(17) 0.0658(5) Uani 1 1 d . . . . .
O3 O 0.6028(2) 0.65562(18) 0.45361(17) 0.0582(4) Uani 1 1 d . . . . .
H3A H 0.5905(12) 0.579(4) 0.440(3) 0.087 Uiso 1 1 calc R U . . .
O4 O 0.5876(3) 0.40237(17) 0.36984(18) 0.0717(5) Uani 1 1 d . . . . .
O5 O 0.7059(2) 0.29848(18) 0.61557(19) 0.0648(5) Uani 1 1 d . . . . .
H5A H 0.622(5) 0.377(4) 0.615(3) 0.097 Uiso 1 1 calc R U . . .
N2 N 0.2312(3) 1.08737(19) 0.31504(18) 0.0534(5) Uani 1 1 d . . . . .
N3 N 0.2099(3) 1.23451(19) 0.29073(18) 0.0527(4) Uani 1 1 d . . . . .
N4 N 0.6365(2) -0.10771(19) 0.69897(18) 0.0495(4) Uani 1 1 d . . . . .
N5 N 0.7032(2) -0.25890(18) 0.73712(17) 0.0504(4) Uani 1 1 d . . . . .
C1 C 0.0624(4) 0.9755(3) 0.8457(3) 0.0756(8) Uani 1 1 d . . . . .
H1 H -0.007940 1.037015 0.896654 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1433(4) 0.8275(3) 0.8954(3) 0.0707(7) Uani 1 1 d . . . . .
H5 H 0.128122 0.789627 0.979531 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2464(3) 0.7363(3) 0.8196(2) 0.0562(5) Uani 1 1 d . . . . .
H6 H 0.299410 0.636420 0.852483 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3846(3) 0.6902(2) 0.6158(2) 0.0474(5) Uani 1 1 d . . . . .
C5 C 0.4395(3) 0.7514(2) 0.4862(2) 0.0472(5) Uani 1 1 d . . . . .
H19 H 0.451912 0.845236 0.489073 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2928(3) 0.7801(2) 0.3882(2) 0.0548(5) Uani 1 1 d . . . . .
H7 H 0.279942 0.687763 0.383633 0.066 Uiso 1 1 calc R U . . .
H18 H 0.182169 0.843126 0.415431 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3310(4) 0.8510(3) 0.2591(2) 0.0595(6) Uani 1 1 d . . . . .
C8 C 0.2939(4) 1.0089(3) 0.2319(2) 0.0592(6) Uani 1 1 d . . . . .
H8 H 0.316449 1.053863 0.151922 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2119(4) 1.3074(3) 0.1595(2) 0.0649(7) Uani 1 1 d . . . . .
H14 H 0.112744 1.307054 0.112458 0.078 Uiso 1 1 calc R U . . .
H13 H 0.319242 1.254116 0.121421 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2014(5) 1.4649(3) 0.1514(3) 0.0784(8) Uani 1 1 d . . . . .
H11 H 0.309844 1.464126 0.186518 0.094 Uiso 1 1 calc R U . . .
H12 H 0.190583 1.513970 0.063012 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0485(4) 1.5499(3) 0.2210(3) 0.0750(8) Uani 1 1 d . . . . .
H10 H -0.061051 1.562953 0.179013 0.090 Uiso 1 1 calc R U . . .
H2 H 0.053471 1.646197 0.219837 0.090 Uiso 1 1 calc R U . . .
C12 C 0.0851(4) 1.0324(3) 0.7220(3) 0.0652(6) Uani 1 1 d . . . . .
H3 H 0.029166 1.131916 0.689089 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1902(3) 0.9426(2) 0.6463(2) 0.0534(5) Uani 1 1 d . . . . .
H4 H 0.207009 0.981952 0.562897 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0632(4) 1.3140(3) 0.3611(3) 0.0656(6) Uani 1 1 d . . . . .
H17 H 0.075867 1.262652 0.448853 0.079 Uiso 1 1 calc R U . . .
H16 H -0.046116 1.315779 0.326411 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0538(4) 1.4695(3) 0.3557(3) 0.0698(7) Uani 1 1 d . . . . .
H15 H -0.050916 1.520888 0.397462 0.084 Uiso 1 1 calc R U . . .
H9 H 0.155663 1.468130 0.400508 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7584(5) -0.0148(3) 0.1464(3) 0.0816(8) Uani 1 1 d . . . . .
H20 H 0.786590 -0.076225 0.088250 0.098 Uiso 1 1 calc R U . . .
C17 C 0.7476(4) -0.0716(3) 0.2723(3) 0.0740(8) Uani 1 1 d . . . . .
H31 H 0.766490 -0.171068 0.299090 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7087(3) 0.0191(2) 0.3594(3) 0.0601(6) Uani 1 1 d . . . . .
H34 H 0.703567 -0.019863 0.444931 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2717(3) 0.7930(2) 0.6944(2) 0.0461(5) Uani 1 1 d . . . . .
C19 C 0.6772(3) 0.1682(2) 0.3196(2) 0.0530(5) Uani 1 1 d . . . . .
C20 C 0.6361(3) 0.2699(2) 0.4093(2) 0.0530(5) Uani 1 1 d . . . . .
C21 C 0.6524(3) 0.2094(2) 0.5520(2) 0.0508(5) Uani 1 1 d . . . . .
H30 H 0.742005 0.110653 0.568188 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4746(3) 0.1980(2) 0.5966(2) 0.0519(5) Uani 1 1 d . . . . .
H28 H 0.384913 0.295241 0.579273 0.062 Uiso 1 1 calc R U . . .
H29 H 0.442702 0.138144 0.548116 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4765(3) 0.1328(2) 0.7352(2) 0.0549(5) Uani 1 1 d . . . . .
C24 C 0.5578(3) -0.0261(2) 0.7766(2) 0.0554(5) Uani 1 1 d . . . . .
H35 H 0.552228 -0.068669 0.861087 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7138(4) -0.3217(3) 0.8720(2) 0.0599(6) Uani 1 1 d . . . . .
H25 H 0.598832 -0.284374 0.907832 0.072 Uiso 1 1 calc R U . . .
H40 H 0.795274 -0.292790 0.914230 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7756(4) -0.4883(3) 0.8943(3) 0.0733(7) Uani 1 1 d . . . . .
H24 H 0.789158 -0.528286 0.984747 0.088 Uiso 1 1 calc R U . . .
H23 H 0.687004 -0.517009 0.860530 0.088 Uiso 1 1 calc R U . . .
C27 C 0.9480(4) -0.5515(3) 0.8327(3) 0.0742(8) Uani 1 1 d . . . . .
H22 H 0.980778 -0.657173 0.844915 0.089 Uiso 1 1 calc R U . . .
H21 H 1.039719 -0.530826 0.871472 0.089 Uiso 1 1 calc R U . . .
C28 C 0.4062(5) 0.2150(3) 0.8191(3) 0.0795(8) Uani 1 1 d . . . . .
H27 H 0.408614 0.171634 0.904370 0.095 Uiso 1 1 calc R U . . .
H26 H 0.354271 0.316198 0.793085 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7276(5) 0.1336(3) 0.1056(3) 0.0809(8) Uani 1 1 d . . . . .
H32 H 0.734299 0.171935 0.020137 0.097 Uiso 1 1 calc R U . . .
C30 C 0.6871(4) 0.2238(3) 0.1918(3) 0.0671(7) Uani 1 1 d . . . . .
H33 H 0.665942 0.323500 0.164176 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4012(5) 0.7743(3) 0.1715(3) 0.0847(9) Uani 1 1 d . . . . .
H33A H 0.426738 0.820967 0.093157 0.102 Uiso 1 1 calc R U . . .
H33B H 0.425285 0.673568 0.188074 0.102 Uiso 1 1 calc R U . . .
C31 C 0.8656(3) -0.3185(2) 0.6698(2) 0.0541(5) Uani 1 1 d . . . . .
H36 H 0.956352 -0.287994 0.697920 0.065 Uiso 1 1 calc R U . . .
H39 H 0.843832 -0.278748 0.579621 0.065 Uiso 1 1 calc R U . . .
C32 C 0.9302(4) -0.4848(3) 0.6926(3) 0.0643(6) Uani 1 1 d . . . . .
H37 H 0.848077 -0.515078 0.652594 0.077 Uiso 1 1 calc R U . . .
H38 H 1.043639 -0.520530 0.654294 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.216(3) . ?
O3 C5 1.411(3) . ?
O3 H3A 0.85(4) . ?
O4 C20 1.221(3) . ?
O5 C21 1.409(3) . ?
O5 H5A 0.84(4) . ?
N2 C8 1.279(3) . ?
N2 N3 1.381(3) . ?
N3 C9 1.455(3) . ?
N3 C14 1.457(3) . ?
N4 C24 1.278(3) . ?
N4 N5 1.383(2) . ?
N5 C25 1.455(3) . ?
N5 C31 1.469(3) . ?
C1 C12 1.371(4) . ?
C1 C2 1.382(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H5 0.9300 . ?
C3 C34 1.390(3) . ?
C3 H6 0.9300 . ?
C4 C34 1.493(3) . ?
C4 C5 1.521(3) . ?
C5 C6 1.536(3) . ?
C5 H19 0.9800 . ?
C6 C7 1.500(3) . ?
C6 H7 0.9700 . ?
C6 H18 0.9700 . ?
C7 C33 1.319(4) . ?
C7 C8 1.458(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.523(4) . ?
C9 H14 0.9700 . ?
C9 H13 0.9700 . ?
C10 C11 1.502(4) . ?
C10 H11 0.9700 . ?
C10 H12 0.9700 . ?
C11 C15 1.503(4) . ?
C11 H10 0.9700 . ?
C11 H2 0.9700 . ?
C12 C13 1.375(4) . ?
C12 H3 0.9300 . ?
C13 C34 1.393(3) . ?
C13 H4 0.9300 . ?
C14 C15 1.510(4) . ?
C14 H17 0.9700 . ?
C14 H16 0.9700 . ?
C15 H15 0.9700 . ?
C15 H9 0.9700 . ?
C16 C17 1.372(5) . ?
C16 C29 1.384(4) . ?
C16 H20 0.9300 . ?
C17 C18 1.384(4) . ?
C17 H31 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H34 0.9300 . ?
C19 C30 1.386(4) . ?
C19 C20 1.484(3) . ?
C20 C21 1.526(3) . ?
C21 C22 1.537(3) . ?
C21 H30 0.9800 . ?
C22 C23 1.501(3) . ?
C22 H28 0.9700 . ?
C22 H29 0.9700 . ?
C23 C28 1.320(4) . ?
C23 C24 1.459(3) . ?
C24 H35 0.9300 . ?
C25 C26 1.521(4) . ?
C25 H25 0.9700 . ?
C25 H40 0.9700 . ?
C26 C27 1.505(5) . ?
C26 H24 0.9700 . ?
C26 H23 0.9700 . ?
C27 C32 1.512(4) . ?
C27 H22 0.9700 . ?
C27 H21 0.9700 . ?
C28 H27 0.9300 . ?
C28 H26 0.9300 . ?
C29 C30 1.372(4) . ?
C29 H32 0.9300 . ?
C30 H33 0.9300 . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?
C31 C32 1.517(3) . ?
C31 H36 0.9700 . ?
C31 H39 0.9700 . ?
C32 H37 0.9700 . ?
C32 H38 0.9700 . ?

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
C5 O3 H3A 109.5 . . ?
C21 O5 H5A 109.5 . . ?
C8 N2 N3 120.93(19) . . ?
N2 N3 C9 117.94(18) . . ?
N2 N3 C14 110.11(19) . . ?
C9 N3 C14 114.1(2) . . ?
C24 N4 N5 120.91(19) . . ?
N4 N5 C25 118.36(18) . . ?
N4 N5 C31 109.33(17) . . ?
C25 N5 C31 114.51(18) . . ?
C12 C1 C2 120.5(3) . . ?
C12 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H5 120.1 . . ?
C1 C2 H5 120.1 . . ?
C2 C3 C34 120.3(2) . . ?
C2 C3 H6 119.9 . . ?
C34 C3 H6 119.9 . . ?
O1 C4 C34 120.5(2) . . ?
O1 C4 C5 119.8(2) . . ?
C34 C4 C5 119.63(17) . . ?
O3 C5 C4 111.27(17) . . ?
O3 C5 C6 111.72(18) . . ?
C4 C5 C6 108.68(18) . . ?
O3 C5 H19 108.4 . . ?
C4 C5 H19 108.4 . . ?
C6 C5 H19 108.4 . . ?
C7 C6 C5 111.96(19) . . ?
C7 C6 H7 109.2 . . ?
C5 C6 H7 109.2 . . ?
C7 C6 H18 109.2 . . ?
C5 C6 H18 109.2 . . ?
H7 C6 H18 107.9 . . ?
C33 C7 C8 119.5(2) . . ?
C33 C7 C6 122.0(2) . . ?
C8 C7 C6 118.5(2) . . ?
N2 C8 C7 121.9(2) . . ?
N2 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N3 C9 C10 110.7(2) . . ?
N3 C9 H14 109.5 . . ?
C10 C9 H14 109.5 . . ?
N3 C9 H13 109.5 . . ?
C10 C9 H13 109.5 . . ?
H14 C9 H13 108.1 . . ?
C11 C10 C9 112.6(3) . . ?
C11 C10 H11 109.1 . . ?
C9 C10 H11 109.1 . . ?
C11 C10 H12 109.1 . . ?
C9 C10 H12 109.1 . . ?
H11 C10 H12 107.8 . . ?
C10 C11 C15 110.2(2) . . ?
C10 C11 H10 109.6 . . ?
C15 C11 H10 109.6 . . ?
C10 C11 H2 109.6 . . ?
C15 C11 H2 109.6 . . ?
H10 C11 H2 108.1 . . ?
C1 C12 C13 120.2(2) . . ?
C1 C12 H3 119.9 . . ?
C13 C12 H3 119.9 . . ?
C12 C13 C34 120.2(2) . . ?
C12 C13 H4 119.9 . . ?
C34 C13 H4 119.9 . . ?
N3 C14 C15 112.1(2) . . ?
N3 C14 H17 109.2 . . ?
C15 C14 H17 109.2 . . ?
N3 C14 H16 109.2 . . ?
C15 C14 H16 109.2 . . ?
H17 C14 H16 107.9 . . ?
C11 C15 C14 111.1(2) . . ?
C11 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C11 C15 H9 109.4 . . ?
C14 C15 H9 109.4 . . ?
H15 C15 H9 108.0 . . ?
C17 C16 C29 120.3(3) . . ?
C17 C16 H20 119.8 . . ?
C29 C16 H20 119.8 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H31 120.0 . . ?
C18 C17 H31 120.0 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H34 119.9 . . ?
C19 C18 H34 119.9 . . ?
C3 C34 C13 119.1(2) . . ?
C3 C34 C4 118.49(19) . . ?
C13 C34 C4 122.4(2) . . ?
C30 C19 C18 118.9(2) . . ?
C30 C19 C20 118.8(2) . . ?
C18 C19 C20 122.3(2) . . ?
O4 C20 C19 120.4(2) . . ?
O4 C20 C21 119.5(2) . . ?
C19 C20 C21 120.13(18) . . ?
O5 C21 C20 110.59(18) . . ?
O5 C21 C22 112.43(19) . . ?
C20 C21 C22 108.17(18) . . ?
O5 C21 H30 108.5 . . ?
C20 C21 H30 108.5 . . ?
C22 C21 H30 108.5 . . ?
C23 C22 C21 113.27(19) . . ?
C23 C22 H28 108.9 . . ?
C21 C22 H28 108.9 . . ?
C23 C22 H29 108.9 . . ?
C21 C22 H29 108.9 . . ?
H28 C22 H29 107.7 . . ?
C28 C23 C24 119.8(2) . . ?
C28 C23 C22 121.8(2) . . ?
C24 C23 C22 118.4(2) . . ?
N4 C24 C23 121.3(2) . . ?
N4 C24 H35 119.4 . . ?
C23 C24 H35 119.4 . . ?
N5 C25 C26 110.6(2) . . ?
N5 C25 H25 109.5 . . ?
C26 C25 H25 109.5 . . ?
N5 C25 H40 109.5 . . ?
C26 C25 H40 109.5 . . ?
H25 C25 H40 108.1 . . ?
C27 C26 C25 111.7(2) . . ?
C27 C26 H24 109.3 . . ?
C25 C26 H24 109.3 . . ?
C27 C26 H23 109.3 . . ?
C25 C26 H23 109.3 . . ?
H24 C26 H23 107.9 . . ?
C26 C27 C32 109.6(2) . . ?
C26 C27 H22 109.7 . . ?
C32 C27 H22 109.7 . . ?
C26 C27 H21 109.7 . . ?
C32 C27 H21 109.7 . . ?
H22 C27 H21 108.2 . . ?
C23 C28 H27 120.0 . . ?
C23 C28 H26 120.0 . . ?
H27 C28 H26 120.0 . . ?
C30 C29 C16 119.7(3) . . ?
C30 C29 H32 120.2 . . ?
C16 C29 H32 120.2 . . ?
C29 C30 C19 120.9(2) . . ?
C29 C30 H33 119.6 . . ?
C19 C30 H33 119.6 . . ?
C7 C33 H33A 120.0 . . ?
C7 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
N5 C31 C32 111.8(2) . . ?
N5 C31 H36 109.3 . . ?
C32 C31 H36 109.3 . . ?
N5 C31 H39 109.3 . . ?
C32 C31 H39 109.3 . . ?
H36 C31 H39 107.9 . . ?
C27 C32 C31 111.2(2) . . ?
C27 C32 H37 109.4 . . ?
C31 C32 H37 109.4 . . ?
C27 C32 H38 109.4 . . ?
C31 C32 H38 109.4 . . ?
H37 C32 H38 108.0 . . ?

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
C8 N2 N3 C9 17.2(3) . . . . ?
C8 N2 N3 C14 150.5(2) . . . . ?
C24 N4 N5 C25 -12.1(3) . . . . ?
C24 N4 N5 C31 -145.7(2) . . . . ?
C12 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C34 1.0(4) . . . . ?
O1 C4 C5 O3 -31.2(3) . . . . ?
C34 C4 C5 O3 151.34(18) . . . . ?
O1 C4 C5 C6 92.2(2) . . . . ?
C34 C4 C5 C6 -85.2(2) . . . . ?
O3 C5 C6 C7 -61.0(2) . . . . ?
C4 C5 C6 C7 175.82(19) . . . . ?
C5 C6 C7 C33 97.6(3) . . . . ?
C5 C6 C7 C8 -80.5(3) . . . . ?
N3 N2 C8 C7 174.9(2) . . . . ?
C33 C7 C8 N2 -177.7(3) . . . . ?
C6 C7 C8 N2 0.4(4) . . . . ?
N2 N3 C9 C10 -175.5(2) . . . . ?
C14 N3 C9 C10 53.0(3) . . . . ?
N3 C9 C10 C11 -52.9(4) . . . . ?
C9 C10 C11 C15 54.0(4) . . . . ?
C2 C1 C12 C13 -0.7(5) . . . . ?
C1 C12 C13 C34 1.2(4) . . . . ?
N2 N3 C14 C15 170.2(2) . . . . ?
C9 N3 C14 C15 -54.5(3) . . . . ?
C10 C11 C15 C14 -54.1(4) . . . . ?
N3 C14 C15 C11 54.4(3) . . . . ?
C29 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C2 C3 C34 C13 -0.5(3) . . . . ?
C2 C3 C34 C4 179.9(2) . . . . ?
C12 C13 C34 C3 -0.6(3) . . . . ?
C12 C13 C34 C4 178.9(2) . . . . ?
O1 C4 C34 C3 12.6(3) . . . . ?
C5 C4 C34 C3 -169.9(2) . . . . ?
O1 C4 C34 C13 -166.9(2) . . . . ?
C5 C4 C34 C13 10.5(3) . . . . ?
C17 C18 C19 C30 -0.6(4) . . . . ?
C17 C18 C19 C20 -179.6(3) . . . . ?
C30 C19 C20 O4 10.2(3) . . . . ?
C18 C19 C20 O4 -170.8(2) . . . . ?
C30 C19 C20 C21 -170.4(2) . . . . ?
C18 C19 C20 C21 8.6(3) . . . . ?
O4 C20 C21 O5 -33.6(3) . . . . ?
C19 C20 C21 O5 146.9(2) . . . . ?
O4 C20 C21 C22 89.9(2) . . . . ?
C19 C20 C21 C22 -89.5(2) . . . . ?
O5 C21 C22 C23 -60.3(2) . . . . ?
C20 C21 C22 C23 177.26(17) . . . . ?
C21 C22 C23 C28 102.5(3) . . . . ?
C21 C22 C23 C24 -77.8(3) . . . . ?
N5 N4 C24 C23 -175.8(2) . . . . ?
C28 C23 C24 N4 -175.6(3) . . . . ?
C22 C23 C24 N4 4.7(3) . . . . ?
N4 N5 C25 C26 175.3(2) . . . . ?
C31 N5 C25 C26 -53.5(3) . . . . ?
N5 C25 C26 C27 55.3(3) . . . . ?
C25 C26 C27 C32 -56.5(3) . . . . ?
C17 C16 C29 C30 0.4(5) . . . . ?
C16 C29 C30 C19 0.2(5) . . . . ?
C18 C19 C30 C29 -0.1(4) . . . . ?
C20 C19 C30 C29 178.9(3) . . . . ?
N4 N5 C31 C32 -171.50(18) . . . . ?
C25 N5 C31 C32 53.0(3) . . . . ?
C26 C27 C32 C31 55.1(3) . . . . ?
N5 C31 C32 C27 -53.0(3) . . . . ?

_refine_diff_density_max         0.096
_refine_diff_density_min         -0.111
_refine_diff_density_rms         0.025

####################################################################### 
# 
# 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_fxm-zh-c1-140k_sq
_database_code_depnum_ccdc_archive 'CCDC 1837246'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H71 N5 O5 Zn, 2(C2 F6 N O4 S2), C2 H3 N [+ solvent]'
_chemical_formula_sum            'C50 H74 F12 N8 O13 S4 Zn'
_chemical_formula_weight         1416.80

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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.73104(17)
_cell_length_b                   15.56761(12)
_cell_length_c                   24.0468(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.0860(9)
_cell_angle_gamma                90
_cell_volume                     7559.14(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.2(2)
_cell_measurement_reflns_used    35649
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      72.8530

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2944.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140.2(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83125
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.585
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             27566
_reflns_number_gt                25246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+6.3940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         27566
_refine_ls_number_parameters     1609
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000

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
Zn01 Zn 0.56269(3) 0.54499(4) 0.20017(3) 0.01955(16) Uani 1 1 d . . . . .
Zn02 Zn 0.06494(3) 0.03392(5) 0.70833(3) 0.02066(16) Uani 1 1 d . . . . .
S003 S 0.58581(8) 0.87285(11) 0.10809(7) 0.0400(4) Uani 1 1 d . . . . .
S004 S 0.08130(8) 0.33918(11) 0.59350(7) 0.0391(4) Uani 1 1 d . . . . .
S005 S 0.69172(8) 0.87414(12) 0.05397(8) 0.0441(4) Uani 1 1 d . . . . .
S006 S 0.18408(8) 0.33671(13) 0.53668(9) 0.0470(4) Uani 1 1 d . . . . .
S007 S 0.27942(9) 0.36895(19) 0.33393(10) 0.0639(6) Uani 1 1 d . . . . .
S008 S 0.80278(11) 0.9455(2) -0.13206(10) 0.0655(6) Uani 1 1 d . . . . .
S009 S 0.30681(11) 0.52494(17) 0.39418(16) 0.0828(9) Uani 1 1 d . . . . .
C9 C 0.3352(6) -0.3178(15) 0.6517(6) 0.146(8) Uani 1 1 d . U . . .
H9A H 0.3719 -0.3569 0.6569 0.220 Uiso 1 1 calc R U . . .
H9B H 0.3490 -0.2621 0.6419 0.220 Uiso 1 1 calc R U . . .
H9C H 0.3199 -0.3141 0.6865 0.220 Uiso 1 1 calc R U . . .
S00A S 0.80707(16) 1.1182(3) -0.09837(16) 0.1086(15) Uani 1 1 d . . . . .
O00B O -0.01387(19) 0.0809(3) 0.65031(16) 0.0251(8) Uani 1 1 d . . . . .
O00C O 0.48430(18) 0.6011(3) 0.14693(16) 0.0249(8) Uani 1 1 d . . . . .
O00E O 0.53353(19) 0.5900(3) 0.27540(17) 0.0256(8) Uani 1 1 d . . . . .
O00F O 0.03356(19) 0.0986(2) 0.77707(17) 0.0247(8) Uani 1 1 d . . . . .
O00G O 0.58635(18) 0.4927(2) 0.12497(15) 0.0213(7) Uani 1 1 d . . . . .
O00I O 0.61349(19) 0.6590(2) 0.19772(18) 0.0264(8) Uani 1 1 d . . . . .
H00A H 0.6508 0.6578 0.2223 0.040 Uiso 1 1 d R U . . .
H00B H 0.5905 0.7015 0.2056 0.040 Uiso 1 1 d R U . . .
O00J O 0.01842(18) -0.0704(2) 0.72908(17) 0.0247(8) Uani 1 1 d . . . . .
O00K O 0.1174(2) 0.1416(3) 0.69583(18) 0.0282(8) Uani 1 1 d . . . . .
H00D H 0.1529 0.1270 0.6852 0.042 Uiso 1 1 d R U . . .
H00E H 0.1284 0.1707 0.7270 0.042 Uiso 1 1 d R U . . .
O00L O 0.51662(18) 0.4338(2) 0.21282(17) 0.0239(8) Uani 1 1 d . . . . .
O00M O 0.08941(18) -0.0351(3) 0.63872(16) 0.0260(8) Uani 1 1 d . . . . .
N00N N -0.0396(2) 0.1304(3) 0.8305(2) 0.0294(10) Uani 1 1 d . . . . .
H00N H -0.0724 0.1129 0.8438 0.035 Uiso 1 1 calc R U . . .
N00O N 0.4447(2) 0.5533(3) 0.10382(19) 0.0241(10) Uani 1 1 d . . . . .
N00P N -0.0426(2) -0.0617(3) 0.7419(2) 0.0231(9) Uani 1 1 d . . . . .
N0Q N 0.4744(2) 0.5956(3) 0.3435(2) 0.0248(9) Uani 1 1 d . . . . .
H0Q H 0.4446 0.5713 0.3578 0.030 Uiso 1 1 calc R U . . .
N00R N 0.1551(2) -0.0078(3) 0.7673(2) 0.0283(10) Uani 1 1 d . . . . .
N00S N 0.5507(2) 0.4083(3) 0.0479(2) 0.0229(9) Uani 1 1 d . . . . .
H00S H 0.5173 0.3944 0.0210 0.027 Uiso 1 1 calc R U . . .
N00T N 0.6535(2) 0.4919(3) 0.2507(2) 0.0256(10) Uani 1 1 d . . . . .
N00U N 0.4562(2) 0.4382(3) 0.2273(2) 0.0262(10) Uani 1 1 d . . . . .
N00V N 0.0567(2) -0.1272(4) 0.5654(2) 0.0316(11) Uani 1 1 d . . . . .
H00V H 0.0253 -0.1406 0.5368 0.038 Uiso 1 1 calc R U . . .
C0W C 0.5020(3) 0.6754(4) 0.3675(3) 0.0274(12) Uani 1 1 d . . . . .
N00X N -0.0517(2) 0.0284(3) 0.60995(19) 0.0251(9) Uani 1 1 d . . . . .
O00Y O 0.6619(3) 0.9418(4) 0.0185(3) 0.0584(15) Uani 1 1 d . . . . .
O00Z O 0.2169(3) 0.3350(6) 0.3167(3) 0.077(2) Uani 1 1 d . . . . .
O010 O 0.1502(3) 0.3956(5) 0.4959(3) 0.0603(16) Uani 1 1 d . . . . .
O011 O 0.0627(3) 0.2830(4) 0.6336(3) 0.0647(17) Uani 1 1 d . . . . .
O013 O 0.7605(3) 0.8747(4) 0.0746(3) 0.0634(16) Uani 1 1 d . . . . .
F014 F 0.3015(3) 0.2780(8) 0.4253(4) 0.150(5) Uani 1 1 d . . . . .
O016 O 0.0352(3) 0.3479(6) 0.5407(3) 0.072(2) Uani 1 1 d . . . . .
C017 C -0.0159(3) 0.2172(4) 0.8422(3) 0.0307(12) Uani 1 1 d . . . . .
C018 C 0.6490(3) 0.3715(4) 0.0136(3) 0.0296(12) Uani 1 1 d . . . . .
O019 O 0.5593(3) 0.8082(4) 0.1369(3) 0.0694(18) Uani 1 1 d . . . . .
F01A F 0.3870(3) 0.3201(7) 0.4054(3) 0.110(3) Uani 1 1 d . . . . .
C01B C 0.4930(3) 0.5574(3) 0.2999(2) 0.0226(10) Uani 1 1 d . . . . .
O01C O 0.2534(3) 0.3428(5) 0.5542(3) 0.073(2) Uani 1 1 d . . . . .
C01D C -0.0119(3) 0.0766(4) 0.7993(2) 0.0231(11) Uani 1 1 d . . . . .
O01E O 0.7386(3) 0.9364(7) -0.1324(3) 0.081(2) Uani 1 1 d . . . . .
F01F F 0.7005(3) 1.1290(5) -0.1789(4) 0.092(2) Uani 1 1 d . . . . .
O01G O 0.5446(3) 0.9138(6) 0.0607(3) 0.071(2) Uani 1 1 d . . . . .
C01H C 0.6113(3) 0.3599(3) 0.0540(2) 0.0230(11) Uani 1 1 d . . . . .
N01I N 0.6576(3) 0.8503(4) 0.1046(3) 0.0456(15) Uani 1 1 d . . . . .
C01J C 0.5441(2) 0.4737(3) 0.0821(2) 0.0188(10) Uani 1 1 d . . . . .
C01K C 0.7255(3) 0.2629(4) 0.0606(3) 0.0331(13) Uani 1 1 d . . . . .
N01L N 0.2453(3) 0.1515(5) 0.6733(4) 0.059(2) Uani 1 1 d . . . . .
C01M C 0.1956(3) -0.0147(4) 0.8078(3) 0.0283(12) Uani 1 1 d . . . . .
N01N N 0.7437(3) 0.6795(5) 0.1851(4) 0.0582(19) Uani 1 1 d . . . . .
C01O C 0.4811(2) 0.5262(3) 0.0590(2) 0.0215(10) Uani 1 1 d . . . . .
H01O H 0.4511 0.4925 0.0297 0.026 Uiso 1 1 calc R U . . .
C01P C 0.4627(3) 0.4686(4) 0.2877(3) 0.0270(12) Uani 1 1 d . . . . .
H01P H 0.4183 0.4700 0.2955 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.5014(4) 0.3962(4) 0.3228(3) 0.0406(15) Uani 1 1 d . . . . .
H01A H 0.4914 0.3931 0.3603 0.049 Uiso 1 1 calc R U . . .
H01B H 0.5487 0.4045 0.3274 0.049 Uiso 1 1 calc R U . . .
C01R C 0.6953(3) 0.4652(4) 0.2851(3) 0.0284(12) Uani 1 1 d . . . . .
C01S C 0.2869(3) 0.1965(5) 0.6745(3) 0.0455(18) Uani 1 1 d . . . . .
C01T C 0.4364(3) 0.6705(5) 0.0379(3) 0.0418(16) Uani 1 1 d . . . . .
H01C H 0.4518 0.7224 0.0590 0.050 Uiso 1 1 calc R U . . .
H01D H 0.4106 0.6862 0.0004 0.050 Uiso 1 1 calc R U . . .
C01U C 0.6301(3) 0.4384(4) -0.0344(3) 0.0321(12) Uani 1 1 d . . . . .
H01U H 0.5838 0.4544 -0.0368 0.039 Uiso 1 1 calc R U . . .
F01V F 0.0205(5) 0.4624(5) 0.6313(5) 0.137(4) Uani 1 1 d . . . . .
O01W O 0.8276(4) 0.9013(5) -0.1758(4) 0.078(2) Uani 1 1 d . . . . .
C01X C 0.0483(3) -0.0568(4) 0.5953(2) 0.0256(11) Uani 1 1 d . . . . .
C01Y C 0.5511(3) 0.6735(4) 0.4184(3) 0.0319(12) Uani 1 1 d . . . . .
C01Z C -0.0128(3) -0.0058(4) 0.5683(2) 0.0264(11) Uani 1 1 d . . . . .
H01Z H -0.0421 -0.0425 0.5405 0.032 Uiso 1 1 calc R U . . .
C020 C 0.3951(3) 0.6163(4) 0.0699(3) 0.0367(15) Uani 1 1 d . . . . .
H02A H 0.3757 0.6517 0.0950 0.044 Uiso 1 1 calc R U . . .
H02B H 0.3600 0.5863 0.0435 0.044 Uiso 1 1 calc R U . . .
C021 C -0.0391(3) -0.0151(4) 0.7977(2) 0.0255(11) Uani 1 1 d . . . . .
H021 H -0.0837 -0.0129 0.8051 0.031 Uiso 1 1 calc R U . . .
C022 C 0.4060(3) 0.4905(4) 0.1863(3) 0.0277(12) Uani 1 1 d . . . . .
H02C H 0.3620 0.4744 0.1899 0.033 Uiso 1 1 calc R U . . .
H02D H 0.4124 0.5508 0.1962 0.033 Uiso 1 1 calc R U . . .
C023 C 0.7056(3) 0.3229(4) 0.0178(3) 0.0298(12) Uani 1 1 d . . . . .
H023 H 0.7311 0.3308 -0.0090 0.036 Uiso 1 1 calc R U . . .
C024 C 0.4346(3) 0.3465(4) 0.2318(3) 0.0357(14) Uani 1 1 d . . . . .
H02E H 0.4417 0.3127 0.1998 0.043 Uiso 1 1 calc R U . . .
H02F H 0.3881 0.3438 0.2327 0.043 Uiso 1 1 calc R U . . .
C025 C 0.4774(3) 0.7536(4) 0.3413(3) 0.0342(13) Uani 1 1 d . . . . .
F026 F 0.6340(5) 1.0234(5) 0.1467(5) 0.138(4) Uani 1 1 d . . . . .
C027 C 0.0356(4) 0.2307(5) 0.8910(3) 0.0412(15) Uani 1 1 d . . . . .
C028 C 0.5772(4) 0.9130(5) 0.4493(4) 0.053(2) Uani 1 1 d . . . . .
H028 H 0.6192 0.9009 0.4763 0.064 Uiso 1 1 calc R U . . .
F029 F 0.3370(4) 0.2274(6) 0.3530(4) 0.113(3) Uani 1 1 d . . . . .
C02A C 0.7879(4) 0.7207(5) 0.1914(4) 0.0482(18) Uani 1 1 d . . . . .
C02B C -0.0615(3) -0.1508(4) 0.7581(3) 0.0331(13) Uani 1 1 d . . . . .
H02O H -0.0531 -0.1934 0.7311 0.040 Uiso 1 1 calc R U . . .
H02P H -0.1080 -0.1531 0.7593 0.040 Uiso 1 1 calc R U . . .
C02C C 0.7875(3) 0.2116(5) 0.0657(3) 0.0411(15) Uani 1 1 d . . . . .
H02G H 0.8018 0.2187 0.0298 0.049 Uiso 1 1 calc R U . . .
C02D C -0.0176(3) -0.1657(4) 0.8169(3) 0.0394(15) Uani 1 1 d . . . . .
H02Q H 0.0209 -0.1996 0.8143 0.047 Uiso 1 1 calc R U . . .
H02R H -0.0418 -0.1955 0.8412 0.047 Uiso 1 1 calc R U . . .
C02E C 0.6285(3) 0.2998(4) 0.0979(2) 0.0264(11) Uani 1 1 d . . . . .
F02F F 0.2122(4) 0.6194(6) 0.3381(4) 0.109(3) Uani 1 1 d . . . . .
N02G N 0.1545(3) 0.3224(5) 0.5914(3) 0.0502(16) Uani 1 1 d . . . . .
C02H C -0.1017(3) 0.0850(4) 0.5716(3) 0.0327(13) Uani 1 1 d . . . . .
H02S H -0.1221 0.1244 0.5938 0.039 Uiso 1 1 calc R U . . .
H02T H -0.1360 0.0510 0.5472 0.039 Uiso 1 1 calc R U . . .
F02I F 0.5447(6) 0.9887(6) 0.1692(5) 0.143(4) Uani 1 1 d . . . . .
C02J C 0.5842(3) 0.2830(4) 0.1401(3) 0.0317(13) Uani 1 1 d . . . . .
H02J H 0.5630 0.3375 0.1462 0.038 Uiso 1 1 calc R U . . .
C02K C -0.0838(3) -0.0453(4) 0.6362(2) 0.0265(11) Uani 1 1 d . . . . .
H02U H -0.1261 -0.0595 0.6111 0.032 Uiso 1 1 calc R U . . .
H02W H -0.0557 -0.0957 0.6395 0.032 Uiso 1 1 calc R U . . .
C02L C 0.1136(3) -0.1814(4) 0.5773(3) 0.0325(13) Uani 1 1 d . . . . .
F02M F 0.0996(5) 0.5027(4) 0.5919(5) 0.125(3) Uani 1 1 d . . . . .
C02N C 0.6856(3) 0.2523(4) 0.1006(3) 0.0320(12) Uani 1 1 d . . . . .
H02N H 0.6981 0.2122 0.1297 0.038 Uiso 1 1 calc R U . . .
F02O F 0.7015(5) 0.7096(5) 0.0387(5) 0.126(3) Uani 1 1 d . . . . .
F02P F 0.6113(3) 0.7662(6) -0.0082(4) 0.110(3) Uani 1 1 d . . . . .
C02Q C 0.4109(3) 0.4784(4) 0.1256(3) 0.0311(13) Uani 1 1 d . . . . .
H02H H 0.3667 0.4716 0.1018 0.037 Uiso 1 1 calc R U . . .
H02I H 0.4355 0.4262 0.1227 0.037 Uiso 1 1 calc R U . . .
F02R F 0.1121(4) 0.2046(5) 0.4964(4) 0.105(3) Uani 1 1 d . . . . .
O02S O 0.3169(3) 0.3955(7) 0.2975(4) 0.093(3) Uani 1 1 d . . . . .
C02T C 0.1466(4) -0.1123(7) 0.4910(3) 0.053(2) Uani 1 1 d . . . . .
H02X H 0.0993 -0.0980 0.4805 0.064 Uiso 1 1 calc R U . . .
C02U C 0.5517(3) 0.8290(5) 0.4191(3) 0.0404(15) Uani 1 1 d . . . . .
C02V C 0.5756(3) 0.7513(4) 0.4431(3) 0.0351(13) Uani 1 1 d . . . . .
H02V H 0.6087 0.7509 0.4764 0.042 Uiso 1 1 calc R U . . .
C02W C 0.0034(3) -0.0750(4) 0.8407(3) 0.0355(14) Uani 1 1 d . . . . .
H02Y H -0.0054 -0.0675 0.8784 0.043 Uiso 1 1 calc R U . . .
H H 0.0501 -0.0651 0.8430 0.043 Uiso 1 1 calc R U . . .
C02X C 0.0364(3) 0.3809(4) 0.8656(3) 0.0368(14) Uani 1 1 d . . . . .
C02Y C -0.0944(3) -0.0212(4) 0.6949(2) 0.0259(11) Uani 1 1 d . . . . .
H02Z H -0.0925 0.0408 0.6992 0.031 Uiso 1 1 calc R U . . .
HA H -0.1380 -0.0400 0.6981 0.031 Uiso 1 1 calc R U . . .
C02Z C 0.6096(5) 0.5892(6) 0.5083(3) 0.060(2) Uani 1 1 d . . . . .
H02K H 0.6431 0.6328 0.5170 0.090 Uiso 1 1 calc R U . . .
H02L H 0.6289 0.5342 0.5201 0.090 Uiso 1 1 calc R U . . .
H02M H 0.5753 0.6013 0.5281 0.090 Uiso 1 1 calc R U . . .
C030 C 0.4957(3) 0.6123(4) 0.0329(3) 0.0325(13) Uani 1 1 d . . . . .
H03A H 0.4979 0.6051 -0.0067 0.039 Uiso 1 1 calc R U . . .
H03B H 0.5372 0.6364 0.0540 0.039 Uiso 1 1 calc R U . . .
C031 C 0.3260(4) 0.2909(6) 0.3849(4) 0.061(2) Uani 1 1 d . . . . .
C032 C 0.2475(3) -0.0226(5) 0.8595(3) 0.0459(17) Uani 1 1 d . . . . .
H03X H 0.2890 -0.0340 0.8496 0.069 Uiso 1 1 calc R U . . .
H03Y H 0.2370 -0.0691 0.8823 0.069 Uiso 1 1 calc R U . . .
HB H 0.2507 0.0299 0.8809 0.069 Uiso 1 1 calc R U . . .
C033 C 0.0662(4) 0.4702(5) 0.8761(3) 0.0458(16) Uani 1 1 d . . . . .
H033 H 0.1107 0.4629 0.9004 0.055 Uiso 1 1 calc R U . . .
F034 F 0.7838(4) 1.1917(6) -0.1980(5) 0.131(3) Uani 1 1 d . . . . .
C035 C 0.5803(4) 0.5880(4) 0.4443(3) 0.0379(14) Uani 1 1 d . . . . .
H035 H 0.5439 0.5464 0.4377 0.046 Uiso 1 1 calc R U . . .
O036 O 0.3732(3) 0.5219(7) 0.3944(3) 0.092(3) Uani 1 1 d . . . . .
F037 F 0.1211(7) 0.4492(7) 0.6750(4) 0.150(4) Uani 1 1 d . . . . .
C038 C -0.0423(3) 0.2836(4) 0.8069(3) 0.0306(12) Uani 1 1 d . . . . .
C039 C 0.4270(4) 0.7575(5) 0.2864(4) 0.0485(17) Uani 1 1 d . . . . .
H039 H 0.4082 0.6999 0.2784 0.058 Uiso 1 1 calc R U . . .
F03A F 0.7005(5) 0.7884(8) -0.0353(4) 0.138(4) Uani 1 1 d . . . . .
C03B C 0.5040(3) 0.8287(4) 0.3690(3) 0.0381(14) Uani 1 1 d . . . . .
H03C H 0.4888 0.8811 0.3527 0.046 Uiso 1 1 calc R U . . .
C03C C 0.1795(4) -0.2905(5) 0.6321(4) 0.0476(18) Uani 1 1 d . . . . .
H03Z H 0.1875 -0.3279 0.6631 0.057 Uiso 1 1 calc R U . . .
C03D C 0.5300(4) 0.2200(5) 0.1142(4) 0.0465(17) Uani 1 1 d . . . . .
H03D H 0.5061 0.2413 0.0779 0.070 Uiso 1 1 calc R U . . .
H03E H 0.5003 0.2135 0.1392 0.070 Uiso 1 1 calc R U . . .
H03F H 0.5494 0.1654 0.1091 0.070 Uiso 1 1 calc R U . . .
C03E C -0.0156(3) 0.3649(4) 0.8188(3) 0.0338(13) Uani 1 1 d . . . . .
H03 H -0.0330 0.4102 0.7948 0.041 Uiso 1 1 calc R U . . .
C03F C -0.0609(3) 0.1331(5) 0.5366(3) 0.0402(15) Uani 1 1 d . . . . .
H0AA H -0.0479 0.1891 0.5532 0.048 Uiso 1 1 calc R U . . .
HC H -0.0859 0.1409 0.4977 0.048 Uiso 1 1 calc R U . . .
C03G C 0.1572(3) -0.1761(5) 0.5407(3) 0.0419(16) Uani 1 1 d . . . . .
C03H C 0.3419(4) 0.2557(6) 0.6769(4) 0.0528(19) Uani 1 1 d . . . . .
H6AA H 0.3372 0.2837 0.6407 0.079 Uiso 1 1 calc R U . . .
HD H 0.3829 0.2245 0.6858 0.079 Uiso 1 1 calc R U . . .
HE H 0.3418 0.2980 0.7060 0.079 Uiso 1 1 calc R U . . .
C03I C 0.4780(4) 0.3142(4) 0.2879(4) 0.0462(17) Uani 1 1 d . . . . .
H03G H 0.5155 0.2820 0.2811 0.055 Uiso 1 1 calc R U . . .
H03H H 0.4528 0.2776 0.3079 0.055 Uiso 1 1 calc R U . . .
C03J C 0.0008(3) 0.0759(5) 0.5383(3) 0.0381(14) Uani 1 1 d . . . . .
H1AA H 0.0059 0.0634 0.5000 0.046 Uiso 1 1 calc R U . . .
HF H 0.0407 0.1039 0.5594 0.046 Uiso 1 1 calc R U . . .
N03K N 0.2629(4) 0.4468(8) 0.3790(4) 0.082(3) Uani 1 1 d . . . . .
C03L C 0.4585(5) 0.7826(7) 0.2373(4) 0.065(2) Uani 1 1 d . . . . .
H03I H 0.4762 0.8397 0.2435 0.098 Uiso 1 1 calc R U . . .
H03J H 0.4257 0.7808 0.2020 0.098 Uiso 1 1 calc R U . . .
H03K H 0.4935 0.7431 0.2354 0.098 Uiso 1 1 calc R U . . .
C03M C 0.7485(4) 0.4322(7) 0.3299(4) 0.055(2) Uani 1 1 d . . . . .
H03L H 0.7870 0.4222 0.3149 0.083 Uiso 1 1 calc R U . . .
H03M H 0.7348 0.3792 0.3441 0.083 Uiso 1 1 calc R U . . .
H03N H 0.7589 0.4733 0.3604 0.083 Uiso 1 1 calc R U . . .
C03N C -0.0961(3) 0.2696(4) 0.7532(3) 0.0417(16) Uani 1 1 d . . . . .
H2AA H -0.1169 0.2140 0.7569 0.050 Uiso 1 1 calc R U . . .
C03O C 0.6317(4) 0.5540(5) 0.4139(3) 0.0454(16) Uani 1 1 d . . . . .
H03O H 0.6133 0.5528 0.3735 0.068 Uiso 1 1 calc R U . . .
H03P H 0.6444 0.4969 0.4270 0.068 Uiso 1 1 calc R U . . .
H03Q H 0.6699 0.5907 0.4218 0.068 Uiso 1 1 calc R U . . .
C03P C 0.6032(7) 0.9632(8) 0.1653(6) 0.085(3) Uani 1 1 d . . . . .
F03Q F 0.6408(7) 0.9286(8) 0.2111(3) 0.157(5) Uani 1 1 d . . . . .
F03R F 0.8301(4) 0.9305(11) -0.0216(4) 0.161(6) Uani 1 1 d . . . . .
C03S C 0.6224(5) 0.2511(6) 0.1978(3) 0.0531(19) Uani 1 1 d . . . . .
H03R H 0.6350 0.1923 0.1945 0.080 Uiso 1 1 calc R U . . .
H03S H 0.5950 0.2553 0.2249 0.080 Uiso 1 1 calc R U . . .
H03T H 0.6613 0.2856 0.2103 0.080 Uiso 1 1 calc R U . . .
C03T C 0.1232(3) -0.2381(4) 0.6227(3) 0.0360(14) Uani 1 1 d . . . . .
F03U F 0.9090(3) 0.8927(10) -0.0620(4) 0.171(6) Uani 1 1 d . . . . .
O03V O 0.2936(5) 0.5588(6) 0.4489(4) 0.100(3) Uani 1 1 d . . . . .
C03W C 0.7783(4) 0.1160(5) 0.0736(4) 0.0501(19) Uani 1 1 d . . . . .
H03U H 0.7613 0.1067 0.1070 0.075 Uiso 1 1 calc R U . . .
H03V H 0.8202 0.0873 0.0780 0.075 Uiso 1 1 calc R U . . .
H03W H 0.7478 0.0935 0.0408 0.075 Uiso 1 1 calc R U . . .
C03X C -0.0663(5) 0.2649(6) 0.7010(3) 0.060(2) Uani 1 1 d . . . . .
H3AA H -0.0438 0.3178 0.6972 0.090 Uiso 1 1 calc R U . . .
HG H -0.1009 0.2558 0.6675 0.090 Uiso 1 1 calc R U . . .
HH H -0.0353 0.2182 0.7054 0.090 Uiso 1 1 calc R U . . .
C03Y C 0.8467(4) 0.7768(7) 0.1998(4) 0.066(2) Uani 1 1 d . . . . .
H7AA H 0.8470 0.8066 0.1649 0.099 Uiso 1 1 calc R U . . .
HI H 0.8860 0.7426 0.2107 0.099 Uiso 1 1 calc R U . . .
HJ H 0.8453 0.8178 0.2294 0.099 Uiso 1 1 calc R U . . .
F03Z F 0.1820(5) 0.2383(8) 0.4501(5) 0.142(4) Uani 1 1 d . . . . .
C040 C 0.0732(4) -0.2460(4) 0.6595(4) 0.0455(17) Uani 1 1 d . . . . .
H040 H 0.0558 -0.1880 0.6624 0.055 Uiso 1 1 calc R U . . .
C041 C 0.2118(3) -0.2311(5) 0.5514(4) 0.0481(19) Uani 1 1 d . . . . .
H041 H 0.2412 -0.2296 0.5275 0.058 Uiso 1 1 calc R U . . .
C042 C 0.0593(4) 0.3134(5) 0.9015(3) 0.0440(16) Uani 1 1 d . . . . .
H042 H 0.0922 0.3238 0.9341 0.053 Uiso 1 1 calc R U . . .
C043 C 0.0274(5) 0.5242(6) 0.9100(6) 0.081(3) Uani 1 1 d . . . . .
H04M H -0.0163 0.5348 0.8872 0.121 Uiso 1 1 calc R U . . .
H04N H 0.0497 0.5779 0.9201 0.121 Uiso 1 1 calc R U . . .
H04O H 0.0242 0.4940 0.9441 0.121 Uiso 1 1 calc R U . . .
C044 C 0.6341(5) 0.4027(6) -0.0918(3) 0.061(2) Uani 1 1 d . . . . .
H04A H 0.6787 0.3854 -0.0910 0.091 Uiso 1 1 d R U . . .
H04B H 0.6207 0.4460 -0.1205 0.091 Uiso 1 1 d R U . . .
H04C H 0.6052 0.3539 -0.1005 0.091 Uiso 1 1 d R U . . .
C045 C 0.3701(4) 0.8190(6) 0.2895(5) 0.069(3) Uani 1 1 d . . . . .
H04D H 0.3581 0.8119 0.3255 0.103 Uiso 1 1 calc R U . . .
H04E H 0.3326 0.8063 0.2591 0.103 Uiso 1 1 calc R U . . .
H04F H 0.3841 0.8771 0.2860 0.103 Uiso 1 1 calc R U . . .
C046 C 0.6708(7) 0.5177(6) -0.0197(5) 0.092(4) Uani 1 1 d . . . . .
H04G H 0.6573 0.5476 0.0107 0.138 Uiso 1 1 d R U . . .
H04H H 0.6646 0.5543 -0.0526 0.138 Uiso 1 1 d R U . . .
H04I H 0.7167 0.5023 -0.0078 0.138 Uiso 1 1 d R U . . .
F047 F 0.2869(8) 0.5857(8) 0.2933(5) 0.190(6) Uani 1 1 d . U . . .
C048 C 0.8428(4) 0.2468(6) 0.1131(5) 0.069(3) Uani 1 1 d . . . . .
H04J H 0.8528 0.3047 0.1041 0.104 Uiso 1 1 calc R U . . .
H04K H 0.8816 0.2118 0.1165 0.104 Uiso 1 1 calc R U . . .
H04L H 0.8289 0.2461 0.1485 0.104 Uiso 1 1 calc R U . . .
C049 C 0.6751(6) 0.7771(9) 0.0087(6) 0.088(4) Uani 1 1 d . . . . .
C04A C -0.1498(4) 0.3375(6) 0.7448(4) 0.057(2) Uani 1 1 d . . . . .
H04P H -0.1628 0.3469 0.7801 0.086 Uiso 1 1 calc R U . . .
H04Q H -0.1874 0.3184 0.7163 0.086 Uiso 1 1 calc R U . . .
H04R H -0.1332 0.3901 0.7325 0.086 Uiso 1 1 calc R U . . .
C04B C 0.2231(4) -0.2881(5) 0.5970(4) 0.051(2) Uani 1 1 d . . . . .
C04C C 0.0648(5) 0.1568(6) 0.9313(4) 0.065(3) Uani 1 1 d . . . . .
H04S H 0.0450 0.1030 0.9144 0.078 Uiso 1 1 calc R U . . .
F04D F 0.2120(6) 0.1752(6) 0.5321(6) 0.159(5) Uani 1 1 d . . . . .
N04E N 0.8369(4) 1.0389(8) -0.1279(4) 0.081(3) Uani 1 1 d . . . . .
C04F C 0.0816(8) 0.4463(7) 0.6266(7) 0.092(4) Uani 1 1 d . . . . .
C04G C 0.1658(8) -0.1523(9) 0.4386(5) 0.102(5) Uani 1 1 d . . . . .
H04T H 0.2129 -0.1597 0.4462 0.154 Uiso 1 1 calc R U . . .
H04U H 0.1519 -0.1150 0.4063 0.154 Uiso 1 1 calc R U . . .
H04V H 0.1445 -0.2071 0.4305 0.154 Uiso 1 1 calc R U . . .
O04H O 0.8615(5) 1.1753(10) -0.0820(6) 0.159(7) Uani 1 1 d . U . . .
C04I C 0.0746(6) 0.5142(6) 0.8228(4) 0.075(3) Uani 1 1 d . . . . .
H04W H 0.0876 0.4729 0.7978 0.112 Uiso 1 1 calc R U . . .
H04X H 0.1081 0.5577 0.8324 0.112 Uiso 1 1 calc R U . . .
H04Y H 0.0335 0.5403 0.8039 0.112 Uiso 1 1 calc R U . . .
F04J F 0.8274(6) 0.8097(11) -0.0670(7) 0.207(9) Uani 1 1 d . . . . .
C04K C 0.8492(6) 0.8948(16) -0.0639(8) 0.131(8) Uani 1 1 d . . . . .
C04M C 0.2831(5) -0.3481(7) 0.6071(6) 0.078(3) Uani 1 1 d . U . . .
H04Z H 0.3009 -0.3359 0.5735 0.094 Uiso 1 1 calc R U . . .
F04N F 0.3046(5) 0.6739(9) 0.3531(8) 0.211(9) Uani 1 1 d . . . . .
C04O C 0.1828(9) -0.0343(7) 0.5067(5) 0.112(6) Uani 1 1 d . . . . .
H04 H 0.1737 -0.0126 0.5416 0.168 Uiso 1 1 calc R U . . .
HK H 0.1696 0.0075 0.4770 0.168 Uiso 1 1 calc R U . . .
HL H 0.2294 -0.0454 0.5122 0.168 Uiso 1 1 calc R U . . .
C04T C 0.2702(8) 0.6110(13) 0.3433(9) 0.127(5) Uani 1 1 d . U . . .
C04U C 0.0148(7) -0.3000(11) 0.6287(8) 0.122(7) Uani 1 1 d . . . . .
H4AA H 0.0093 -0.2935 0.5882 0.182 Uiso 1 1 calc R U . . .
HM H -0.0247 -0.2814 0.6397 0.182 Uiso 1 1 calc R U . . .
HN H 0.0230 -0.3593 0.6389 0.182 Uiso 1 1 calc R U . . .
F04V F 0.7370(5) 1.2461(7) -0.1344(8) 0.193(7) Uani 1 1 d . . . . .
C04W C 0.0461(8) 0.1685(12) 0.9866(7) 0.125(6) Uani 1 1 d . . . . .
H5AA H 0.0029 0.1940 0.9803 0.187 Uiso 1 1 calc R U . . .
HO H 0.0777 0.2054 1.0106 0.187 Uiso 1 1 calc R U . . .
HP H 0.0456 0.1137 1.0048 0.187 Uiso 1 1 calc R U . . .
C04Y C 0.7541(6) 1.1743(11) -0.1564(8) 0.107(5) Uani 1 1 d . . . . .
C04Z C 0.1708(5) 0.2303(8) 0.5027(5) 0.074(3) Uani 1 1 d . . . . .
C051 C 0.5292(6) 0.9451(8) 0.4827(6) 0.088(4) Uani 1 1 d . . . . .
H05A H 0.4883 0.9604 0.4569 0.132 Uiso 1 1 d R U . . .
H05B H 0.5474 0.9947 0.5044 0.132 Uiso 1 1 d R U . . .
H05C H 0.5212 0.9009 0.5081 0.132 Uiso 1 1 d R U . . .
C052 C 0.1010(8) -0.2747(15) 0.7192(6) 0.150(10) Uani 1 1 d . . . . .
H05G H 0.1391 -0.2405 0.7356 0.225 Uiso 1 1 calc R U . . .
H05H H 0.1137 -0.3340 0.7191 0.225 Uiso 1 1 calc R U . . .
H05I H 0.0682 -0.2681 0.7413 0.225 Uiso 1 1 calc R U . . .
C053 C 0.5896(12) 0.9803(9) 0.4086(6) 0.160(10) Uani 1 1 d . . . . .
H05D H 0.6204 0.9587 0.3876 0.240 Uiso 1 1 calc R U . . .
H05E H 0.5487 0.9948 0.3826 0.240 Uiso 1 1 calc R U . . .
H05F H 0.6078 1.0306 0.4295 0.240 Uiso 1 1 calc R U . . .
C054 C 0.1377(8) 0.1492(14) 0.9403(8) 0.154(10) Uani 1 1 d . . . . .
H05J H 0.1488 0.1325 0.9052 0.231 Uiso 1 1 calc R U . . .
H05K H 0.1536 0.1066 0.9690 0.231 Uiso 1 1 calc R U . . .
H05L H 0.1579 0.2035 0.9525 0.231 Uiso 1 1 calc R U . . .
O7 O 0.7689(6) 1.113(2) -0.0610(5) 0.289(17) Uani 1 1 d . U . . .
C4 C 0.2586(10) -0.4410(12) 0.5949(12) 0.166(9) Uani 1 1 d . U . . .
H4A H 0.2226 -0.4419 0.5618 0.249 Uiso 1 1 calc R U . . .
H4B H 0.2941 -0.4761 0.5881 0.249 Uiso 1 1 calc R U . . .
H4C H 0.2438 -0.4631 0.6271 0.249 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
Zn01 O00C 2.025(4) . ?
Zn01 O00L 2.033(4) . ?
Zn01 O00I 2.071(4) . ?
Zn01 O00G 2.139(4) . ?
Zn01 O00E 2.150(4) . ?
Zn01 N00T 2.161(4) . ?
Zn02 O00J 2.009(4) . ?
Zn02 O00B 2.029(4) . ?
Zn02 O00K 2.057(4) . ?
Zn02 O00M 2.144(4) . ?
Zn02 O00F 2.158(4) . ?
Zn02 N00R 2.174(5) . ?
S003 O019 1.402(7) . ?
S003 O01G 1.413(6) . ?
S003 N01I 1.550(7) . ?
S003 C03P 1.944(14) . ?
S004 O016 1.413(6) . ?
S004 O011 1.419(6) . ?
S004 N02G 1.552(7) . ?
S004 C04F 1.848(12) . ?
S005 O013 1.400(6) . ?
S005 O00Y 1.407(6) . ?
S005 N01I 1.584(7) . ?
S005 C049 1.848(11) . ?
S006 O01C 1.407(6) . ?
S006 O010 1.408(6) . ?
S006 N02G 1.589(7) . ?
S006 C04Z 1.841(12) . ?
S007 O02S 1.361(8) . ?
S007 O00Z 1.374(7) . ?
S007 N03K 1.712(13) . ?
S007 C031 1.838(9) . ?
S008 O01E 1.336(7) . ?
S008 O01W 1.445(8) . ?
S008 N04E 1.610(12) . ?
S008 C04K 1.877(13) . ?
S009 O036 1.377(7) . ?
S009 O03V 1.500(10) . ?
S009 N03K 1.513(11) . ?
S009 C04T 1.86(2) . ?
C9 C04M 1.419(18) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
S00A O7 1.329(12) . ?
S00A O04H 1.421(11) . ?
S00A N04E 1.614(12) . ?
S00A C04Y 1.79(2) . ?
O00B N00X 1.371(6) . ?
O00C N00O 1.384(6) . ?
O00E C01B 1.239(7) . ?
O00F C01D 1.232(7) . ?
O00G C01J 1.228(6) . ?
O00I H00A 0.8610 . ?
O00I H00B 0.8610 . ?
O00J N00P 1.374(6) . ?
O00K H00D 0.8621 . ?
O00K H00E 0.8617 . ?
O00L N00U 1.374(6) . ?
O00M C01X 1.236(7) . ?
N00N C01D 1.338(8) . ?
N00N C017 1.443(8) . ?
N00N H00N 0.8600 . ?
N00O C01O 1.510(7) . ?
N00O C020 1.517(7) . ?
N00O C02Q 1.514(8) . ?
N00P C02Y 1.510(7) . ?
N00P C02B 1.516(7) . ?
N00P C021 1.512(7) . ?
N0Q C01B 1.337(7) . ?
N0Q C0W 1.433(7) . ?
N0Q H0Q 0.8600 . ?
N00R C01M 1.140(8) . ?
N00S C01J 1.335(7) . ?
N00S C01H 1.445(7) . ?
N00S H00S 0.8600 . ?
N00T C01R 1.133(8) . ?
N00U C022 1.502(8) . ?
N00U C01P 1.506(7) . ?
N00U C024 1.507(7) . ?
N00V C01X 1.343(8) . ?
N00V C02L 1.425(8) . ?
N00V H00V 0.8600 . ?
C0W C01Y 1.405(9) . ?
C0W C025 1.412(9) . ?
N00X C02H 1.507(7) . ?
N00X C01Z 1.516(7) . ?
N00X C02K 1.532(7) . ?
F014 C031 1.211(12) . ?
C017 C038 1.371(9) . ?
C017 C027 1.411(9) . ?
C018 C023 1.380(8) . ?
C018 C01H 1.389(9) . ?
C018 C01U 1.538(9) . ?
F01A C031 1.329(12) . ?
C01B C01P 1.518(7) . ?
C01D C021 1.532(8) . ?
F01F C04Y 1.325(14) . ?
C01H C02E 1.395(8) . ?
C01J C01O 1.535(7) . ?
C01K C023 1.381(10) . ?
C01K C02N 1.414(10) . ?
C01K C02C 1.494(9) . ?
N01L C01S 1.106(11) . ?
C01M C032 1.453(8) . ?
N01N C02A 1.102(10) . ?
C01O C030 1.538(8) . ?
C01O H01O 0.9800 . ?
C01P C01Q 1.523(9) . ?
C01P H01P 0.9800 . ?
C01Q C03I 1.545(10) . ?
C01Q H01A 0.9700 . ?
C01Q H01B 0.9700 . ?
C01R C03M 1.450(9) . ?
C01S C03H 1.456(12) . ?
C01T C020 1.527(11) . ?
C01T C030 1.555(9) . ?
C01T H01C 0.9700 . ?
C01T H01D 0.9700 . ?
C01U C046 1.493(11) . ?
C01U C044 1.508(10) . ?
C01U H01U 0.9800 . ?
F01V C04F 1.322(16) . ?
C01X C01Z 1.511(8) . ?
C01Y C02V 1.392(9) . ?
C01Y C035 1.534(9) . ?
C01Z C03J 1.520(9) . ?
C01Z H01Z 0.9800 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 C02W 1.519(8) . ?
C021 H021 0.9800 . ?
C022 C02Q 1.496(8) . ?
C022 H02C 0.9700 . ?
C022 H02D 0.9700 . ?
C023 H023 0.9300 . ?
C024 C03I 1.529(11) . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C025 C03B 1.395(9) . ?
C025 C039 1.488(11) . ?
F026 C03P 1.271(17) . ?
C027 C042 1.380(11) . ?
C027 C04C 1.538(11) . ?
C028 C051 1.497(12) . ?
C028 C053 1.496(15) . ?
C028 C02U 1.531(9) . ?
C028 H028 0.9800 . ?
F029 C031 1.303(13) . ?
C02A C03Y 1.475(11) . ?
C02B C02D 1.516(9) . ?
C02B H02O 0.9700 . ?
C02B H02P 0.9700 . ?
C02C C03W 1.518(11) . ?
C02C C048 1.524(10) . ?
C02C H02G 0.9800 . ?
C02D C02W 1.549(10) . ?
C02D H02Q 0.9700 . ?
C02D H02R 0.9700 . ?
C02E C02N 1.385(8) . ?
C02E C02J 1.538(9) . ?
F02F C04T 1.188(17) . ?
C02H C03F 1.518(10) . ?
C02H H02S 0.9700 . ?
C02H H02T 0.9700 . ?
F02I C03P 1.299(16) . ?
C02J C03S 1.516(9) . ?
C02J C03D 1.514(9) . ?
C02J H02J 0.9800 . ?
C02K C02Y 1.524(8) . ?
C02K H02U 0.9700 . ?
C02K H02W 0.9700 . ?
C02L C03T 1.382(10) . ?
C02L C03G 1.401(10) . ?
F02M C04F 1.322(15) . ?
C02N H02N 0.9300 . ?
F02O C049 1.320(18) . ?
F02P C049 1.303(13) . ?
C02Q H02H 0.9700 . ?
C02Q H02I 0.9700 . ?
F02R C04Z 1.258(12) . ?
C02T C04O 1.433(14) . ?
C02T C03G 1.530(12) . ?
C02T C04G 1.537(13) . ?
C02T H02X 0.9800 . ?
C02U C03B 1.374(11) . ?
C02U C02V 1.383(11) . ?
C02V H02V 0.9300 . ?
C02W H02Y 0.9700 . ?
C02W H 0.9700 . ?
C02X C042 1.375(11) . ?
C02X C03E 1.393(9) . ?
C02X C033 1.519(9) . ?
C02Y H02Z 0.9700 . ?
C02Y HA 0.9700 . ?
C02Z C035 1.521(10) . ?
C02Z H02K 0.9600 . ?
C02Z H02L 0.9600 . ?
C02Z H02M 0.9600 . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C032 H03X 0.9600 . ?
C032 H03Y 0.9600 . ?
C032 HB 0.9600 . ?
C033 C04I 1.500(13) . ?
C033 C043 1.521(12) . ?
C033 H033 0.9800 . ?
F034 C04Y 1.317(18) . ?
C035 C03O 1.519(10) . ?
C035 H035 0.9800 . ?
F037 C04F 1.264(18) . ?
C038 C03E 1.385(9) . ?
C038 C03N 1.520(9) . ?
C039 C03L 1.523(12) . ?
C039 C045 1.533(11) . ?
C039 H039 0.9800 . ?
F03A C049 1.298(16) . ?
C03B H03C 0.9300 . ?
C03C C04B 1.371(12) . ?
C03C C03T 1.400(9) . ?
C03C H03Z 0.9300 . ?
C03D H03D 0.9600 . ?
C03D H03E 0.9600 . ?
C03D H03F 0.9600 . ?
C03E H03 0.9300 . ?
C03F C03J 1.553(9) . ?
C03F H0AA 0.9700 . ?
C03F HC 0.9700 . ?
C03G C041 1.395(10) . ?
C03H H6AA 0.9600 . ?
C03H HD 0.9600 . ?
C03H HE 0.9600 . ?
C03I H03G 0.9700 . ?
C03I H03H 0.9700 . ?
C03J H1AA 0.9700 . ?
C03J HF 0.9700 . ?
C03L H03I 0.9600 . ?
C03L H03J 0.9600 . ?
C03L H03K 0.9600 . ?
C03M H03L 0.9600 . ?
C03M H03M 0.9600 . ?
C03M H03N 0.9600 . ?
C03N C04A 1.515(11) . ?
C03N C03X 1.521(12) . ?
C03N H2AA 0.9800 . ?
C03O H03O 0.9600 . ?
C03O H03P 0.9600 . ?
C03O H03Q 0.9600 . ?
C03P F03Q 1.312(16) . ?
F03R C04K 1.30(3) . ?
C03S H03R 0.9600 . ?
C03S H03S 0.9600 . ?
C03S H03T 0.9600 . ?
C03T C040 1.513(10) . ?
F03U C04K 1.231(14) . ?
C03W H03U 0.9600 . ?
C03W H03V 0.9600 . ?
C03W H03W 0.9600 . ?
C03X H3AA 0.9600 . ?
C03X HG 0.9600 . ?
C03X HH 0.9600 . ?
C03Y H7AA 0.9600 . ?
C03Y HI 0.9600 . ?
C03Y HJ 0.9600 . ?
F03Z C04Z 1.344(15) . ?
C040 C052 1.489(14) . ?
C040 C04U 1.522(14) . ?
C040 H040 0.9800 . ?
C041 C04B 1.387(13) . ?
C041 H041 0.9300 . ?
C042 H042 0.9300 . ?
C043 H04M 0.9600 . ?
C043 H04N 0.9600 . ?
C043 H04O 0.9600 . ?
C044 H04A 0.9600 . ?
C044 H04B 0.9600 . ?
C044 H04C 0.9600 . ?
C045 H04D 0.9600 . ?
C045 H04E 0.9600 . ?
C045 H04F 0.9600 . ?
C046 H04G 0.9600 . ?
C046 H04H 0.9600 . ?
C046 H04I 0.9600 . ?
F047 C04T 1.38(2) . ?
C048 H04J 0.9600 . ?
C048 H04K 0.9600 . ?
C048 H04L 0.9600 . ?
C04A H04P 0.9600 . ?
C04A H04Q 0.9600 . ?
C04A H04R 0.9600 . ?
C04B C04M 1.531(11) . ?
C04C C04W 1.477(19) . ?
C04C C054 1.482(17) . ?
C04C H04S 0.9800 . ?
F04D C04Z 1.299(15) . ?
C04G H04T 0.9600 . ?
C04G H04U 0.9600 . ?
C04G H04V 0.9600 . ?
C04I H04W 0.9600 . ?
C04I H04X 0.9600 . ?
C04I H04Y 0.9600 . ?
F04J C04K 1.40(3) . ?
C04M C4 1.54(2) . ?
C04M H04Z 0.9800 . ?
F04N C04T 1.203(19) . ?
C04O H04 0.9600 . ?
C04O HK 0.9600 . ?
C04O HL 0.9600 . ?
C04U H4AA 0.9600 . ?
C04U HM 0.9600 . ?
C04U HN 0.9600 . ?
F04V C04Y 1.319(17) . ?
C04W H5AA 0.9600 . ?
C04W HO 0.9600 . ?
C04W HP 0.9600 . ?
C051 H05A 0.9600 . ?
C051 H05B 0.9600 . ?
C051 H05C 0.9600 . ?
C052 H05G 0.9600 . ?
C052 H05H 0.9600 . ?
C052 H05I 0.9600 . ?
C053 H05D 0.9600 . ?
C053 H05E 0.9600 . ?
C053 H05F 0.9600 . ?
C054 H05J 0.9600 . ?
C054 H05K 0.9600 . ?
C054 H05L 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O00C Zn01 O00L 97.17(16) . . ?
O00C Zn01 O00I 87.31(16) . . ?
O00L Zn01 O00I 173.20(17) . . ?
O00C Zn01 O00G 86.23(14) . . ?
O00L Zn01 O00G 90.45(15) . . ?
O00I Zn01 O00G 94.96(16) . . ?
O00C Zn01 O00E 93.06(16) . . ?
O00L Zn01 O00E 85.43(15) . . ?
O00I Zn01 O00E 89.24(16) . . ?
O00G Zn01 O00E 175.70(15) . . ?
O00C Zn01 N00T 173.19(18) . . ?
O00L Zn01 N00T 88.23(17) . . ?
O00I Zn01 N00T 87.70(17) . . ?
O00G Zn01 N00T 89.58(16) . . ?
O00E Zn01 N00T 91.51(17) . . ?
O00J Zn02 O00B 96.03(16) . . ?
O00J Zn02 O00K 174.09(17) . . ?
O00B Zn02 O00K 88.64(16) . . ?
O00J Zn02 O00M 90.03(16) . . ?
O00B Zn02 O00M 86.55(15) . . ?
O00K Zn02 O00M 93.87(17) . . ?
O00J Zn02 O00F 86.68(16) . . ?
O00B Zn02 O00F 91.33(15) . . ?
O00K Zn02 O00F 89.60(16) . . ?
O00M Zn02 O00F 175.88(15) . . ?
O00J Zn02 N00R 89.25(17) . . ?
O00B Zn02 N00R 174.58(18) . . ?
O00K Zn02 N00R 86.18(17) . . ?
O00M Zn02 N00R 92.22(17) . . ?
O00F Zn02 N00R 90.22(18) . . ?
O019 S003 O01G 119.2(4) . . ?
O019 S003 N01I 110.7(4) . . ?
O01G S003 N01I 118.2(4) . . ?
O019 S003 C03P 101.6(6) . . ?
O01G S003 C03P 103.0(5) . . ?
N01I S003 C03P 100.1(5) . . ?
O016 S004 O011 115.9(4) . . ?
O016 S004 N02G 117.1(4) . . ?
O011 S004 N02G 109.6(4) . . ?
O016 S004 C04F 103.7(6) . . ?
O011 S004 C04F 103.8(5) . . ?
N02G S004 C04F 105.0(6) . . ?
O013 S005 O00Y 118.8(4) . . ?
O013 S005 N01I 109.0(4) . . ?
O00Y S005 N01I 115.5(3) . . ?
O013 S005 C049 104.7(5) . . ?
O00Y S005 C049 104.9(6) . . ?
N01I S005 C049 101.8(5) . . ?
O01C S006 O010 118.7(4) . . ?
O01C S006 N02G 108.7(4) . . ?
O010 S006 N02G 116.3(4) . . ?
O01C S006 C04Z 103.5(5) . . ?
O010 S006 C04Z 106.0(5) . . ?
N02G S006 C04Z 101.2(5) . . ?
O02S S007 O00Z 124.0(5) . . ?
O02S S007 N03K 114.7(6) . . ?
O00Z S007 N03K 98.9(5) . . ?
O02S S007 C031 109.9(5) . . ?
O00Z S007 C031 105.3(4) . . ?
N03K S007 C031 101.3(4) . . ?
O01E S008 O01W 117.6(5) . . ?
O01E S008 N04E 121.2(6) . . ?
O01W S008 N04E 104.6(5) . . ?
O01E S008 C04K 105.8(5) . . ?
O01W S008 C04K 103.8(8) . . ?
N04E S008 C04K 101.2(8) . . ?
O036 S009 O03V 113.0(6) . . ?
O036 S009 N03K 121.3(6) . . ?
O03V S009 N03K 105.9(5) . . ?
O036 S009 C04T 106.6(6) . . ?
O03V S009 C04T 101.3(8) . . ?
N03K S009 C04T 106.7(6) . . ?
C04M C9 H9A 109.5 . . ?
C04M C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C04M C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 S00A O04H 114.2(11) . . ?
O7 S00A N04E 126.5(15) . . ?
O04H S00A N04E 104.0(6) . . ?
O7 S00A C04Y 101.8(11) . . ?
O04H S00A C04Y 102.6(9) . . ?
N04E S00A C04Y 105.0(6) . . ?
N00X O00B Zn02 120.9(3) . . ?
N00O O00C Zn01 119.8(3) . . ?
C01B O00E Zn01 128.1(3) . . ?
C01D O00F Zn02 126.5(4) . . ?
C01J O00G Zn01 123.0(3) . . ?
Zn01 O00I H00A 110.2 . . ?
Zn01 O00I H00B 110.0 . . ?
H00A O00I H00B 108.8 . . ?
N00P O00J Zn02 119.6(3) . . ?
Zn02 O00K H00D 110.1 . . ?
Zn02 O00K H00E 110.3 . . ?
H00D O00K H00E 108.7 . . ?
N00U O00L Zn01 118.8(3) . . ?
C01X O00M Zn02 123.8(4) . . ?
C01D N00N C017 121.7(5) . . ?
C01D N00N H00N 119.2 . . ?
C017 N00N H00N 119.2 . . ?
O00C N00O C01O 112.2(4) . . ?
O00C N00O C020 105.7(4) . . ?
C01O N00O C020 100.6(4) . . ?
O00C N00O C02Q 113.4(4) . . ?
C01O N00O C02Q 112.2(4) . . ?
C020 N00O C02Q 111.9(5) . . ?
O00J N00P C02Y 114.0(4) . . ?
O00J N00P C02B 105.8(4) . . ?
C02Y N00P C02B 113.1(4) . . ?
O00J N00P C021 112.7(4) . . ?
C02Y N00P C021 110.2(4) . . ?
C02B N00P C021 100.1(4) . . ?
C01B N0Q C0W 122.8(5) . . ?
C01B N0Q H0Q 118.6 . . ?
C0W N0Q H0Q 118.6 . . ?
C01M N00R Zn02 160.9(5) . . ?
C01J N00S C01H 122.8(4) . . ?
C01J N00S H00S 118.6 . . ?
C01H N00S H00S 118.6 . . ?
C01R N00T Zn01 167.5(5) . . ?
O00L N00U C022 113.4(4) . . ?
O00L N00U C01P 111.9(4) . . ?
C022 N00U C01P 111.1(4) . . ?
O00L N00U C024 105.9(4) . . ?
C022 N00U C024 112.8(5) . . ?
C01P N00U C024 101.1(4) . . ?
C01X N00V C02L 125.2(5) . . ?
C01X N00V H00V 117.4 . . ?
C02L N00V H00V 117.4 . . ?
C01Y C0W C025 121.7(6) . . ?
C01Y C0W N0Q 118.4(5) . . ?
C025 C0W N0Q 119.8(5) . . ?
O00B N00X C02H 106.8(4) . . ?
O00B N00X C01Z 111.9(4) . . ?
C02H N00X C01Z 101.3(4) . . ?
O00B N00X C02K 112.8(4) . . ?
C02H N00X C02K 112.7(4) . . ?
C01Z N00X C02K 110.8(4) . . ?
C038 C017 C027 121.5(6) . . ?
C038 C017 N00N 120.9(5) . . ?
C027 C017 N00N 117.6(6) . . ?
C023 C018 C01H 118.7(6) . . ?
C023 C018 C01U 119.6(6) . . ?
C01H C018 C01U 121.6(5) . . ?
O00E C01B N0Q 122.6(5) . . ?
O00E C01B C01P 125.2(5) . . ?
N0Q C01B C01P 112.1(5) . . ?
O00F C01D N00N 122.5(5) . . ?
O00F C01D C021 124.1(5) . . ?
N00N C01D C021 113.3(5) . . ?
C018 C01H C02E 121.9(5) . . ?
C018 C01H N00S 118.4(5) . . ?
C02E C01H N00S 119.6(5) . . ?
S003 N01I S005 126.1(4) . . ?
O00G C01J N00S 123.2(5) . . ?
O00G C01J C01O 124.2(5) . . ?
N00S C01J C01O 112.3(4) . . ?
C023 C01K C02N 117.6(5) . . ?
C023 C01K C02C 121.9(6) . . ?
C02N C01K C02C 120.5(6) . . ?
N00R C01M C032 179.5(7) . . ?
N00O C01O C01J 114.3(4) . . ?
N00O C01O C030 103.0(4) . . ?
C01J C01O C030 112.4(4) . . ?
N00O C01O H01O 109.0 . . ?
C01J C01O H01O 109.0 . . ?
C030 C01O H01O 109.0 . . ?
N00U C01P C01B 114.6(5) . . ?
N00U C01P C01Q 102.9(5) . . ?
C01B C01P C01Q 115.1(5) . . ?
N00U C01P H01P 108.0 . . ?
C01B C01P H01P 108.0 . . ?
C01Q C01P H01P 108.0 . . ?
C01P C01Q C03I 104.5(6) . . ?
C01P C01Q H01A 110.9 . . ?
C03I C01Q H01A 110.9 . . ?
C01P C01Q H01B 110.9 . . ?
C03I C01Q H01B 110.9 . . ?
H01A C01Q H01B 108.9 . . ?
N00T C01R C03M 178.8(8) . . ?
N01L C01S C03H 179.1(9) . . ?
C020 C01T C030 105.1(5) . . ?
C020 C01T H01C 110.7 . . ?
C030 C01T H01C 110.7 . . ?
C020 C01T H01D 110.7 . . ?
C030 C01T H01D 110.7 . . ?
H01C C01T H01D 108.8 . . ?
C046 C01U C044 112.1(8) . . ?
C046 C01U C018 110.4(6) . . ?
C044 C01U C018 112.4(5) . . ?
C046 C01U H01U 107.2 . . ?
C044 C01U H01U 107.2 . . ?
C018 C01U H01U 107.2 . . ?
O00M C01X N00V 121.9(5) . . ?
O00M C01X C01Z 124.7(5) . . ?
N00V C01X C01Z 113.4(5) . . ?
C02V C01Y C0W 118.3(6) . . ?
C02V C01Y C035 120.6(6) . . ?
C0W C01Y C035 120.9(5) . . ?
C01X C01Z N00X 114.9(5) . . ?
C01X C01Z C03J 114.6(5) . . ?
N00X C01Z C03J 101.8(5) . . ?
C01X C01Z H01Z 108.4 . . ?
N00X C01Z H01Z 108.4 . . ?
C03J C01Z H01Z 108.4 . . ?
N00O C020 C01T 103.8(5) . . ?
N00O C020 H02A 111.0 . . ?
C01T C020 H02A 111.0 . . ?
N00O C020 H02B 111.0 . . ?
C01T C020 H02B 111.0 . . ?
H02A C020 H02B 109.0 . . ?
N00P C021 C02W 102.3(5) . . ?
N00P C021 C01D 114.4(4) . . ?
C02W C021 C01D 113.6(5) . . ?
N00P C021 H021 108.7 . . ?
C02W C021 H021 108.7 . . ?
C01D C021 H021 108.7 . . ?
C02Q C022 N00U 112.5(5) . . ?
C02Q C022 H02C 109.1 . . ?
N00U C022 H02C 109.1 . . ?
C02Q C022 H02D 109.1 . . ?
N00U C022 H02D 109.1 . . ?
H02C C022 H02D 107.8 . . ?
C018 C023 C01K 122.1(6) . . ?
C018 C023 H023 119.0 . . ?
C01K C023 H023 119.0 . . ?
N00U C024 C03I 104.5(5) . . ?
N00U C024 H02E 110.9 . . ?
C03I C024 H02E 110.9 . . ?
N00U C024 H02F 110.9 . . ?
C03I C024 H02F 110.9 . . ?
H02E C024 H02F 108.9 . . ?
C03B C025 C0W 116.4(6) . . ?
C03B C025 C039 120.8(6) . . ?
C0W C025 C039 122.7(6) . . ?
C042 C027 C017 117.5(6) . . ?
C042 C027 C04C 120.6(6) . . ?
C017 C027 C04C 121.9(6) . . ?
C051 C028 C053 110.6(11) . . ?
C051 C028 C02U 109.9(7) . . ?
C053 C028 C02U 112.3(8) . . ?
C051 C028 H028 108.0 . . ?
C053 C028 H028 108.0 . . ?
C02U C028 H028 108.0 . . ?
N01N C02A C03Y 179.4(10) . . ?
N00P C02B C02D 104.1(5) . . ?
N00P C02B H02O 110.9 . . ?
C02D C02B H02O 110.9 . . ?
N00P C02B H02P 110.9 . . ?
C02D C02B H02P 110.9 . . ?
H02O C02B H02P 109.0 . . ?
C01K C02C C03W 113.9(6) . . ?
C01K C02C C048 110.9(6) . . ?
C03W C02C C048 110.7(7) . . ?
C01K C02C H02G 107.0 . . ?
C03W C02C H02G 107.0 . . ?
C048 C02C H02G 107.0 . . ?
C02B C02D C02W 105.3(5) . . ?
C02B C02D H02Q 110.7 . . ?
C02W C02D H02Q 110.7 . . ?
C02B C02D H02R 110.7 . . ?
C02W C02D H02R 110.7 . . ?
H02Q C02D H02R 108.8 . . ?
C02N C02E C01H 117.6(6) . . ?
C02N C02E C02J 120.7(5) . . ?
C01H C02E C02J 121.6(5) . . ?
S004 N02G S006 124.5(4) . . ?
N00X C02H C03F 103.6(5) . . ?
N00X C02H H02S 111.0 . . ?
C03F C02H H02S 111.0 . . ?
N00X C02H H02T 111.0 . . ?
C03F C02H H02T 111.0 . . ?
H02S C02H H02T 109.0 . . ?
C03S C02J C03D 110.4(6) . . ?
C03S C02J C02E 113.1(6) . . ?
C03D C02J C02E 109.7(5) . . ?
C03S C02J H02J 107.8 . . ?
C03D C02J H02J 107.8 . . ?
C02E C02J H02J 107.8 . . ?
C02Y C02K N00X 111.3(4) . . ?
C02Y C02K H02U 109.4 . . ?
N00X C02K H02U 109.4 . . ?
C02Y C02K H02W 109.4 . . ?
N00X C02K H02W 109.4 . . ?
H02U C02K H02W 108.0 . . ?
C03T C02L C03G 122.4(6) . . ?
C03T C02L N00V 120.1(6) . . ?
C03G C02L N00V 117.5(6) . . ?
C02E C02N C01K 122.1(6) . . ?
C02E C02N H02N 119.0 . . ?
C01K C02N H02N 119.0 . . ?
C022 C02Q N00O 112.3(5) . . ?
C022 C02Q H02H 109.1 . . ?
N00O C02Q H02H 109.1 . . ?
C022 C02Q H02I 109.1 . . ?
N00O C02Q H02I 109.1 . . ?
H02H C02Q H02I 107.9 . . ?
C04O C02T C03G 111.7(7) . . ?
C04O C02T C04G 110.0(10) . . ?
C03G C02T C04G 111.0(9) . . ?
C04O C02T H02X 108.0 . . ?
C03G C02T H02X 108.0 . . ?
C04G C02T H02X 108.0 . . ?
C03B C02U C02V 118.7(6) . . ?
C03B C02U C028 121.4(7) . . ?
C02V C02U C028 119.8(7) . . ?
C02U C02V C01Y 121.5(6) . . ?
C02U C02V H02V 119.2 . . ?
C01Y C02V H02V 119.2 . . ?
C021 C02W C02D 103.7(5) . . ?
C021 C02W H02Y 111.0 . . ?
C02D C02W H02Y 111.0 . . ?
C021 C02W H 111.0 . . ?
C02D C02W H 111.0 . . ?
H02Y C02W H 109.0 . . ?
C042 C02X C03E 117.7(6) . . ?
C042 C02X C033 121.7(6) . . ?
C03E C02X C033 120.6(6) . . ?
N00P C02Y C02K 111.3(4) . . ?
N00P C02Y H02Z 109.4 . . ?
C02K C02Y H02Z 109.4 . . ?
N00P C02Y HA 109.4 . . ?
C02K C02Y HA 109.4 . . ?
H02Z C02Y HA 108.0 . . ?
C035 C02Z H02K 109.5 . . ?
C035 C02Z H02L 109.5 . . ?
H02K C02Z H02L 109.5 . . ?
C035 C02Z H02M 109.5 . . ?
H02K C02Z H02M 109.5 . . ?
H02L C02Z H02M 109.5 . . ?
C01O C030 C01T 104.1(5) . . ?
C01O C030 H03A 110.9 . . ?
C01T C030 H03A 110.9 . . ?
C01O C030 H03B 110.9 . . ?
C01T C030 H03B 110.9 . . ?
H03A C030 H03B 109.0 . . ?
F014 C031 F029 120.5(12) . . ?
F014 C031 F01A 107.2(10) . . ?
F029 C031 F01A 101.5(8) . . ?
F014 C031 S007 113.1(6) . . ?
F029 C031 S007 104.2(7) . . ?
F01A C031 S007 109.4(7) . . ?
C01M C032 H03X 109.5 . . ?
C01M C032 H03Y 109.5 . . ?
H03X C032 H03Y 109.5 . . ?
C01M C032 HB 109.5 . . ?
H03X C032 HB 109.5 . . ?
H03Y C032 HB 109.5 . . ?
C04I C033 C02X 113.4(6) . . ?
C04I C033 C043 112.6(9) . . ?
C02X C033 C043 110.6(6) . . ?
C04I C033 H033 106.6 . . ?
C02X C033 H033 106.6 . . ?
C043 C033 H033 106.6 . . ?
C03O C035 C02Z 109.2(7) . . ?
C03O C035 C01Y 111.2(6) . . ?
C02Z C035 C01Y 115.5(6) . . ?
C03O C035 H035 106.8 . . ?
C02Z C035 H035 106.8 . . ?
C01Y C035 H035 106.8 . . ?
C017 C038 C03E 118.5(6) . . ?
C017 C038 C03N 122.2(6) . . ?
C03E C038 C03N 119.2(6) . . ?
C025 C039 C03L 111.1(7) . . ?
C025 C039 C045 112.0(8) . . ?
C03L C039 C045 110.4(7) . . ?
C025 C039 H039 107.7 . . ?
C03L C039 H039 107.7 . . ?
C045 C039 H039 107.7 . . ?
C02U C03B C025 123.4(6) . . ?
C02U C03B H03C 118.3 . . ?
C025 C03B H03C 118.3 . . ?
C04B C03C C03T 121.7(8) . . ?
C04B C03C H03Z 119.1 . . ?
C03T C03C H03Z 119.1 . . ?
C02J C03D H03D 109.5 . . ?
C02J C03D H03E 109.5 . . ?
H03D C03D H03E 109.5 . . ?
C02J C03D H03F 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
C038 C03E C02X 122.0(6) . . ?
C038 C03E H03 119.0 . . ?
C02X C03E H03 119.0 . . ?
C02H C03F C03J 105.2(5) . . ?
C02H C03F H0AA 110.7 . . ?
C03J C03F H0AA 110.7 . . ?
C02H C03F HC 110.7 . . ?
C03J C03F HC 110.7 . . ?
H0AA C03F HC 108.8 . . ?
C041 C03G C02L 117.3(8) . . ?
C041 C03G C02T 120.7(7) . . ?
C02L C03G C02T 121.9(6) . . ?
C01S C03H H6AA 109.5 . . ?
C01S C03H HD 109.5 . . ?
H6AA C03H HD 109.5 . . ?
C01S C03H HE 109.5 . . ?
H6AA C03H HE 109.5 . . ?
HD C03H HE 109.5 . . ?
C024 C03I C01Q 104.9(5) . . ?
C024 C03I H03G 110.8 . . ?
C01Q C03I H03G 110.8 . . ?
C024 C03I H03H 110.8 . . ?
C01Q C03I H03H 110.8 . . ?
H03G C03I H03H 108.8 . . ?
C01Z C03J C03F 104.6(5) . . ?
C01Z C03J H1AA 110.8 . . ?
C03F C03J H1AA 110.8 . . ?
C01Z C03J HF 110.8 . . ?
C03F C03J HF 110.8 . . ?
H1AA C03J HF 108.9 . . ?
S009 N03K S007 121.7(5) . . ?
C039 C03L H03I 109.5 . . ?
C039 C03L H03J 109.5 . . ?
H03I C03L H03J 109.5 . . ?
C039 C03L H03K 109.5 . . ?
H03I C03L H03K 109.5 . . ?
H03J C03L H03K 109.5 . . ?
C01R C03M H03L 109.5 . . ?
C01R C03M H03M 109.5 . . ?
H03L C03M H03M 109.5 . . ?
C01R C03M H03N 109.5 . . ?
H03L C03M H03N 109.5 . . ?
H03M C03M H03N 109.5 . . ?
C04A C03N C03X 110.3(7) . . ?
C04A C03N C038 112.9(6) . . ?
C03X C03N C038 110.5(6) . . ?
C04A C03N H2AA 107.6 . . ?
C03X C03N H2AA 107.6 . . ?
C038 C03N H2AA 107.6 . . ?
C035 C03O H03O 109.5 . . ?
C035 C03O H03P 109.5 . . ?
H03O C03O H03P 109.5 . . ?
C035 C03O H03Q 109.5 . . ?
H03O C03O H03Q 109.5 . . ?
H03P C03O H03Q 109.5 . . ?
F026 C03P F02I 110.6(11) . . ?
F026 C03P F03Q 110.3(14) . . ?
F02I C03P F03Q 116.9(14) . . ?
F026 C03P S003 108.1(10) . . ?
F02I C03P S003 104.2(10) . . ?
F03Q C03P S003 106.0(9) . . ?
C02J C03S H03R 109.5 . . ?
C02J C03S H03S 109.5 . . ?
H03R C03S H03S 109.5 . . ?
C02J C03S H03T 109.5 . . ?
H03R C03S H03T 109.5 . . ?
H03S C03S H03T 109.5 . . ?
C02L C03T C03C 117.8(7) . . ?
C02L C03T C040 121.2(6) . . ?
C03C C03T C040 120.9(7) . . ?
C02C C03W H03U 109.5 . . ?
C02C C03W H03V 109.5 . . ?
H03U C03W H03V 109.5 . . ?
C02C C03W H03W 109.5 . . ?
H03U C03W H03W 109.5 . . ?
H03V C03W H03W 109.5 . . ?
C03N C03X H3AA 109.5 . . ?
C03N C03X HG 109.5 . . ?
H3AA C03X HG 109.5 . . ?
C03N C03X HH 109.5 . . ?
H3AA C03X HH 109.5 . . ?
HG C03X HH 109.5 . . ?
C02A C03Y H7AA 109.5 . . ?
C02A C03Y HI 109.5 . . ?
H7AA C03Y HI 109.5 . . ?
C02A C03Y HJ 109.5 . . ?
H7AA C03Y HJ 109.5 . . ?
HI C03Y HJ 109.5 . . ?
C052 C040 C03T 114.9(8) . . ?
C052 C040 C04U 113.2(13) . . ?
C03T C040 C04U 109.6(8) . . ?
C052 C040 H040 106.1 . . ?
C03T C040 H040 106.1 . . ?
C04U C040 H040 106.1 . . ?
C04B C041 C03G 121.6(7) . . ?
C04B C041 H041 119.2 . . ?
C03G C041 H041 119.2 . . ?
C02X C042 C027 122.7(6) . . ?
C02X C042 H042 118.6 . . ?
C027 C042 H042 118.6 . . ?
C033 C043 H04M 109.5 . . ?
C033 C043 H04N 109.5 . . ?
H04M C043 H04N 109.5 . . ?
C033 C043 H04O 109.5 . . ?
H04M C043 H04O 109.5 . . ?
H04N C043 H04O 109.5 . . ?
C01U C044 H04A 109.6 . . ?
C01U C044 H04B 109.5 . . ?
H04A C044 H04B 109.5 . . ?
C01U C044 H04C 109.3 . . ?
H04A C044 H04C 109.5 . . ?
H04B C044 H04C 109.5 . . ?
C039 C045 H04D 109.5 . . ?
C039 C045 H04E 109.5 . . ?
H04D C045 H04E 109.5 . . ?
C039 C045 H04F 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 109.5 . . ?
C01U C046 H04G 109.5 . . ?
C01U C046 H04H 109.5 . . ?
H04G C046 H04H 109.5 . . ?
C01U C046 H04I 109.5 . . ?
H04G C046 H04I 109.5 . . ?
H04H C046 H04I 109.5 . . ?
C02C C048 H04J 109.5 . . ?
C02C C048 H04K 109.5 . . ?
H04J C048 H04K 109.5 . . ?
C02C C048 H04L 109.5 . . ?
H04J C048 H04L 109.5 . . ?
H04K C048 H04L 109.5 . . ?
F03A C049 F02P 109.5(12) . . ?
F03A C049 F02O 111.0(12) . . ?
F02P C049 F02O 109.5(11) . . ?
F03A C049 S005 108.2(9) . . ?
F02P C049 S005 109.3(8) . . ?
F02O C049 S005 109.3(9) . . ?
C03N C04A H04P 109.5 . . ?
C03N C04A H04Q 109.5 . . ?
H04P C04A H04Q 109.5 . . ?
C03N C04A H04R 109.5 . . ?
H04P C04A H04R 109.5 . . ?
H04Q C04A H04R 109.5 . . ?
C03C C04B C041 119.1(7) . . ?
C03C C04B C04M 120.7(9) . . ?
C041 C04B C04M 120.2(8) . . ?
C04W C04C C054 110.2(11) . . ?
C04W C04C C027 109.2(9) . . ?
C054 C04C C027 113.3(9) . . ?
C04W C04C H04S 108.0 . . ?
C054 C04C H04S 108.0 . . ?
C027 C04C H04S 108.0 . . ?
S008 N04E S00A 120.8(5) . . ?
F037 C04F F01V 110.4(13) . . ?
F037 C04F F02M 109.9(14) . . ?
F01V C04F F02M 110.0(12) . . ?
F037 C04F S004 111.6(10) . . ?
F01V C04F S004 107.4(10) . . ?
F02M C04F S004 107.5(9) . . ?
C02T C04G H04T 109.5 . . ?
C02T C04G H04U 109.5 . . ?
H04T C04G H04U 109.5 . . ?
C02T C04G H04V 109.5 . . ?
H04T C04G H04V 109.5 . . ?
H04U C04G H04V 109.5 . . ?
C033 C04I H04W 109.5 . . ?
C033 C04I H04X 109.5 . . ?
H04W C04I H04X 109.5 . . ?
C033 C04I H04Y 109.5 . . ?
H04W C04I H04Y 109.5 . . ?
H04X C04I H04Y 109.5 . . ?
F03U C04K F03R 117.7(18) . . ?
F03U C04K F04J 107(2) . . ?
F03R C04K F04J 107.3(14) . . ?
F03U C04K S008 110.8(11) . . ?
F03R C04K S008 108.6(13) . . ?
F04J C04K S008 104.8(12) . . ?
C9 C04M C04B 111.6(9) . . ?
C9 C04M C4 128.2(16) . . ?
C04B C04M C4 108.8(10) . . ?
C9 C04M H04Z 101.2 . . ?
C04B C04M H04Z 101.2 . . ?
C4 C04M H04Z 101.2 . . ?
C02T C04O H04 109.5 . . ?
C02T C04O HK 109.5 . . ?
H04 C04O HK 109.5 . . ?
C02T C04O HL 109.5 . . ?
H04 C04O HL 109.5 . . ?
HK C04O HL 109.5 . . ?
F02F C04T F04N 118(2) . . ?
F02F C04T F047 112.7(17) . . ?
F04N C04T F047 98.5(15) . . ?
F02F C04T S009 113.6(11) . . ?
F04N C04T S009 108.8(13) . . ?
F047 C04T S009 102.9(14) . . ?
C040 C04U H4AA 109.5 . . ?
C040 C04U HM 109.5 . . ?
H4AA C04U HM 109.5 . . ?
C040 C04U HN 109.5 . . ?
H4AA C04U HN 109.5 . . ?
HM C04U HN 109.5 . . ?
C04C C04W H5AA 109.5 . . ?
C04C C04W HO 109.5 . . ?
H5AA C04W HO 109.5 . . ?
C04C C04W HP 109.5 . . ?
H5AA C04W HP 109.5 . . ?
HO C04W HP 109.5 . . ?
F034 C04Y F01F 107.0(13) . . ?
F034 C04Y F04V 110.1(16) . . ?
F01F C04Y F04V 109.8(10) . . ?
F034 C04Y S00A 112.5(9) . . ?
F01F C04Y S00A 111.6(13) . . ?
F04V C04Y S00A 105.9(14) . . ?
F02R C04Z F04D 110.8(12) . . ?
F02R C04Z F03Z 106.6(10) . . ?
F04D C04Z F03Z 109.9(11) . . ?
F02R C04Z S006 112.5(8) . . ?
F04D C04Z S006 109.8(9) . . ?
F03Z C04Z S006 107.1(9) . . ?
C028 C051 H05A 109.5 . . ?
C028 C051 H05B 109.4 . . ?
H05A C051 H05B 109.5 . . ?
C028 C051 H05C 109.5 . . ?
H05A C051 H05C 109.5 . . ?
H05B C051 H05C 109.5 . . ?
C040 C052 H05G 109.5 . . ?
C040 C052 H05H 109.5 . . ?
H05G C052 H05H 109.5 . . ?
C040 C052 H05I 109.5 . . ?
H05G C052 H05I 109.5 . . ?
H05H C052 H05I 109.5 . . ?
C028 C053 H05D 109.5 . . ?
C028 C053 H05E 109.5 . . ?
H05D C053 H05E 109.5 . . ?
C028 C053 H05F 109.5 . . ?
H05D C053 H05F 109.5 . . ?
H05E C053 H05F 109.5 . . ?
C04C C054 H05J 109.5 . . ?
C04C C054 H05K 109.5 . . ?
H05J C054 H05K 109.5 . . ?
C04C C054 H05L 109.5 . . ?
H05J C054 H05L 109.5 . . ?
H05K C054 H05L 109.5 . . ?
C04M C4 H4A 109.5 . . ?
C04M C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C04M C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         1.214
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.085



