# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mp1
_audit_creation_date             2013-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H30 N2 O'
_chemical_formula_sum            'C18 H30 N2 O'
_chemical_formula_weight         290.44
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2'
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      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                   6.17114(12)
_cell_length_b                   12.3956(2)
_cell_length_c                   24.5886(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1880.91(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10237
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.8730
_cell_measurement_theta_min      3.5627
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16534
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -123.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6268  -77.0000 -150.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6268  -38.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6268  125.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6268  -99.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6268 -125.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -78.0000  -96.3007 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -64.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega -147.00  -81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega  -68.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega  -54.00   10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000   45.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega -152.00 -122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -78.0000  -96.3007 30

#__ type_ start__ end____ width___ exp.time_
 12 omega -105.00  -78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega -114.00  -83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -78.0000  -96.3007 31

#__ type_ start__ end____ width___ exp.time_
 14 omega  -62.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega  -62.00  -35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega -151.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -76.0000  161.8281 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  155.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -45.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega  112.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 22 omega   51.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega  119.00  155.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 26 omega   83.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   86.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega  127.00  153.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   82.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   86.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   61.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 32 omega   89.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   45.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega   87.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   45.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 34 omega   37.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
 35 omega   88.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   45.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   88.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   45.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   37.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 40 omega   80.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   39.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -30.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0086253000
_diffrn_orient_matrix_UB_12      0.1240768000
_diffrn_orient_matrix_UB_13      0.0029819000
_diffrn_orient_matrix_UB_21      -0.0536132000
_diffrn_orient_matrix_UB_22      -0.0066772000
_diffrn_orient_matrix_UB_23      0.0610837000
_diffrn_orient_matrix_UB_31      0.2437058000
_diffrn_orient_matrix_UB_32      0.0029526000
_diffrn_orient_matrix_UB_33      0.0135445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3304
_reflns_number_total             3324
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
 Flack x =   0.076(743) by hole-in-one fit to all intensities (Shelxl)
             0.038(128) from 1359 selected quotients (Parsons' method)
Hooft y parameter 0.20(10)(Olex2)

Not able to determine the absolute configuration form the Flack or Hooft y
(only one oxygen in the molecule!)
;
_refine_ls_abs_structure_Flack   -0.04(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.201
_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/[\s^2^(Fo^2^)+(0.0508P)^2^+1.3078P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          
;
 The molecule was refined as disorder over two positions
(total molecule disorder).
Their occupancy was linked to a free variable which
refined to  82:18. The minor component was refined 
isotropically.
The NH on N116 and N216 were located in a difference map. 
They were allowed to refine with a DFIX restraint and given a 
thermal parameter equivalent to 1.5 times the the equivalent 
Uiso of N116 or N216.
The NHs on N111 and N211 were placed at calculated positions. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H211 of N211, H111 of N111, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H216 of N216, H116 of N116
2. Restrained distances
 N116-H116 = N216-H216
 1.03 with sigma of 0.02
 C209-H216 = C217-H216
 2.1 with sigma of 0.04
3. Others
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C203)=Sof(H203)=Sof(C204)=
 Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(C207)=Sof(H20A)=Sof(H20B)=
 Sof(C208)=Sof(H20C)=Sof(H20D)=Sof(C209)=Sof(H209)=Sof(C210)=Sof(O210)=
 Sof(N211)=Sof(H211)=Sof(C212)=Sof(C213)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C214)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C215)=Sof(H21G)=Sof(H21H)=
 Sof(H21I)=Sof(N216)=Sof(H216)=Sof(C217)=Sof(C218)=Sof(H21J)=Sof(H21K)=
 Sof(H21L)=Sof(C219)=Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(C220)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=1-FVAR(1)
 Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(C104)=
 Sof(H104)=Sof(C105)=Sof(H105)=Sof(C106)=Sof(C107)=Sof(H10A)=Sof(H10B)=
 Sof(C108)=Sof(H10C)=Sof(H10D)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(O110)=
 Sof(N111)=Sof(H111)=Sof(C112)=Sof(C113)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C114)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C115)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(N116)=Sof(H116)=Sof(C117)=Sof(C118)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C119)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C120)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C109(H109), C209(H209)
4.b Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C207(H20A,H20B), C208(H20C,H20D)
4.c Me refined with riding coordinates:
 C214(H21D,H21E,H21F)
4.d Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), N111(H111),
 C201(H201), C202(H202), C203(H203), C204(H204), C205(H205), N211(H211)
4.e Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C114(H11D,H11E,H11F), C115(H11G,H11H,H11I), C118(H11J,
 H11K,H11L), C119(H11M,H11N,H11O), C120(H12A,H12B,H12C), C213(H21A,H21B,H21C),
 C215(H21G,H21H,H21I), C218(H21J,H21K,H21L), C219(H21M,H21N,H21O), C220(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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
C101 C -0.0278(7) 0.4557(3) 0.40371(18) 0.0308(10) Uani 0.829(3) 1 d . . P A 1
H101 H -0.0986 0.5157 0.3875 0.037 Uiso 0.829(3) 1 calc R U P A 1
C102 C -0.1228(7) 0.3546(4) 0.40077(18) 0.0334(10) Uani 0.829(3) 1 d . . P A 1
H102 H -0.2580 0.3459 0.3828 0.040 Uiso 0.829(3) 1 calc R U P A 1
C103 C -0.0226(8) 0.2670(3) 0.42367(17) 0.0336(10) Uani 0.829(3) 1 d . . P A 1
H103 H -0.0889 0.1979 0.4219 0.040 Uiso 0.829(3) 1 calc R U P A 1
C104 C 0.1754(8) 0.2794(3) 0.44941(18) 0.0348(10) Uani 0.829(3) 1 d . . P A 1
H104 H 0.2470 0.2184 0.4644 0.042 Uiso 0.829(3) 1 calc R U P A 1
C105 C 0.2690(10) 0.3805(6) 0.4534(3) 0.0339(13) Uani 0.829(3) 1 d . . P A 1
H105 H 0.4023 0.3888 0.4723 0.041 Uiso 0.829(3) 1 calc R U P A 1
C106 C 0.1696(7) 0.4707(3) 0.42996(16) 0.0269(9) Uani 0.829(3) 1 d . . P A 1
C107 C 0.2700(7) 0.5810(3) 0.43342(17) 0.0302(9) Uani 0.829(3) 1 d . . P A 1
H10A H 0.3632 0.5844 0.4661 0.036 Uiso 0.829(3) 1 calc R U P A 1
H10B H 0.1534 0.6352 0.4378 0.036 Uiso 0.829(3) 1 calc R U P A 1
C108 C 0.4053(6) 0.6105(3) 0.38372(18) 0.0279(9) Uani 0.829(3) 1 d . . P A 1
H10C H 0.3142 0.6047 0.3507 0.033 Uiso 0.829(3) 1 calc R U P A 1
H10D H 0.5263 0.5586 0.3801 0.033 Uiso 0.829(3) 1 calc R U P A 1
C109 C 0.4979(6) 0.7255(3) 0.38751(15) 0.0231(8) Uani 0.829(3) 1 d . . P A 1
H109 H 0.5574 0.7369 0.4249 0.028 Uiso 0.829(3) 1 calc R U P A 1
C110 C 0.6844(6) 0.7366(3) 0.34593(16) 0.0250(8) Uani 0.829(3) 1 d . . P A 1
O110 O 0.8693(4) 0.7060(2) 0.35806(12) 0.0308(7) Uani 0.829(3) 1 d . . P A 1
N111 N 0.6241(5) 0.7762(3) 0.29846(13) 0.0303(8) Uani 0.829(3) 1 d . . P A 1
H111 H 0.4702 0.8008 0.2958 0.036 Uiso 0.829(3) 1 calc R U P A 1
C112 C 0.7576(7) 0.7884(4) 0.24849(17) 0.0370(11) Uani 0.829(3) 1 d . . P A 1
C113 C 0.8565(13) 0.6793(5) 0.2342(3) 0.0686(19) Uani 0.829(3) 1 d . . P A 1
H11A H 0.9535 0.6562 0.2635 0.103 Uiso 0.829(3) 1 calc R U P A 1
H11B H 0.9388 0.6856 0.2002 0.103 Uiso 0.829(3) 1 calc R U P A 1
H11C H 0.7407 0.6259 0.2296 0.103 Uiso 0.829(3) 1 calc R U P A 1
C114 C 0.9311(9) 0.8722(5) 0.2576(2) 0.0487(14) Uani 0.829(3) 1 d . . P A 1
H11D H 0.8641 0.9397 0.2697 0.073 Uiso 0.829(3) 1 calc R U P A 1
H11E H 1.0097 0.8847 0.2236 0.073 Uiso 0.829(3) 1 calc R U P A 1
H11F H 1.0322 0.8465 0.2855 0.073 Uiso 0.829(3) 1 calc R U P A 1
C115 C 0.6033(10) 0.8232(7) 0.2040(2) 0.066(2) Uani 0.829(3) 1 d . . P A 1
H11G H 0.4839 0.7714 0.2014 0.100 Uiso 0.829(3) 1 calc R U P A 1
H11H H 0.6809 0.8260 0.1692 0.100 Uiso 0.829(3) 1 calc R U P A 1
H11I H 0.5452 0.8948 0.2125 0.100 Uiso 0.829(3) 1 calc R U P A 1
N116 N 0.3294(5) 0.8060(3) 0.37738(13) 0.0252(7) Uani 0.829(3) 1 d D . P A 1
H116 H 0.180(5) 0.772(4) 0.3763(19) 0.038 Uiso 0.829(3) 1 d D U P A 1
C117 C 0.3273(7) 0.9014(3) 0.4130(2) 0.0321(10) Uani 0.829(3) 1 d . . P A 1
C118 C 0.5502(8) 0.9569(4) 0.4120(2) 0.0447(12) Uani 0.829(3) 1 d . . P A 1
H11J H 0.6605 0.9072 0.4258 0.067 Uiso 0.829(3) 1 calc R U P A 1
H11K H 0.5461 1.0216 0.4348 0.067 Uiso 0.829(3) 1 calc R U P A 1
H11L H 0.5860 0.9774 0.3745 0.067 Uiso 0.829(3) 1 calc R U P A 1
C119 C 0.1580(9) 0.9769(4) 0.3904(3) 0.0479(13) Uani 0.829(3) 1 d . . P A 1
H11M H 0.1984 0.9982 0.3534 0.072 Uiso 0.829(3) 1 calc R U P A 1
H11N H 0.1483 1.0411 0.4135 0.072 Uiso 0.829(3) 1 calc R U P A 1
H11O H 0.0173 0.9403 0.3897 0.072 Uiso 0.829(3) 1 calc R U P A 1
C120 C 0.2695(10) 0.8718(6) 0.4716(3) 0.0480(15) Uani 0.829(3) 1 d . . P A 1
H12A H 0.1196 0.8459 0.4730 0.072 Uiso 0.829(3) 1 calc R U P A 1
H12B H 0.2846 0.9356 0.4948 0.072 Uiso 0.829(3) 1 calc R U P A 1
H12C H 0.3672 0.8149 0.4845 0.072 Uiso 0.829(3) 1 calc R U P A 1
C201 C 0.782(5) 0.598(2) 0.5471(13) 0.032(7) Uiso 0.171(3) 1 d . . P A 2
H201 H 0.9191 0.5893 0.5304 0.038 Uiso 0.171(3) 1 calc R U P A 2
C202 C 0.688(5) 0.706(2) 0.5507(11) 0.051(6) Uiso 0.171(3) 1 d . . P A 2
H202 H 0.7606 0.7659 0.5353 0.061 Uiso 0.171(3) 1 calc R U P A 2
C203 C 0.484(4) 0.7193(19) 0.5776(9) 0.039(5) Uiso 0.171(3) 1 d . . P A 2
H203 H 0.4179 0.7879 0.5819 0.047 Uiso 0.171(3) 1 calc R U P A 2
C204 C 0.386(4) 0.6198(19) 0.5983(9) 0.040(5) Uiso 0.171(3) 1 d . . P A 2
H204 H 0.2475 0.6243 0.6150 0.048 Uiso 0.171(3) 1 calc R U P A 2
C205 C 0.474(4) 0.5299(18) 0.5949(9) 0.034(5) Uiso 0.171(3) 1 d . . P A 2
H205 H 0.4034 0.4706 0.6117 0.041 Uiso 0.171(3) 1 calc R U P A 2
C206 C 0.676(4) 0.5089(17) 0.5675(9) 0.033(5) Uiso 0.171(3) 1 d . . P A 2
C207 C 0.776(4) 0.4013(19) 0.5639(9) 0.039(5) Uiso 0.171(3) 1 d . . P A 2
H20A H 0.8739 0.3993 0.5319 0.047 Uiso 0.171(3) 1 calc R U P A 2
H20B H 0.6617 0.3465 0.5583 0.047 Uiso 0.171(3) 1 calc R U P A 2
C208 C 0.904(3) 0.3730(17) 0.6141(9) 0.032(5) Uiso 0.171(3) 1 d . . P A 2
H20C H 0.8098 0.3812 0.6464 0.038 Uiso 0.171(3) 1 calc R U P A 2
H20D H 1.0266 0.4239 0.6179 0.038 Uiso 0.171(3) 1 calc R U P A 2
C209 C 0.994(3) 0.2535(16) 0.6121(8) 0.031(4) Uiso 0.171(3) 1 d D . P A 2
H209 H 1.0545 0.2390 0.5750 0.037 Uiso 0.171(3) 1 calc R U P A 2
C210 C 1.176(3) 0.2446(16) 0.6538(8) 0.031(4) Uiso 0.171(3) 1 d . . P A 2
O210 O 1.363(2) 0.2766(12) 0.6427(6) 0.036(4) Uiso 0.171(3) 1 d . . P A 2
N211 N 1.115(3) 0.2028(15) 0.7023(7) 0.036(4) Uiso 0.171(3) 1 d . . P A 2
H211 H 0.9656 0.1722 0.7040 0.044 Uiso 0.171(3) 1 calc R U P A 2
C212 C 1.240(4) 0.1970(19) 0.7518(10) 0.040(5) Uiso 0.171(3) 1 d . . P A 2
C213 C 1.436(5) 0.114(3) 0.7435(13) 0.060(8) Uiso 0.171(3) 1 d . . P A 2
H21A H 1.3779 0.0422 0.7358 0.090 Uiso 0.171(3) 1 calc R U P A 2
H21B H 1.5235 0.1116 0.7767 0.090 Uiso 0.171(3) 1 calc R U P A 2
H21C H 1.5261 0.1381 0.7130 0.090 Uiso 0.171(3) 1 calc R U P A 2
C214 C 1.099(8) 0.157(4) 0.7962(19) 0.103(14) Uiso 0.171(3) 1 d . . P A 2
H21D H 0.9614 0.1970 0.7957 0.154 Uiso 0.171(3) 1 calc R U P A 2
H21E H 1.1712 0.1687 0.8312 0.154 Uiso 0.171(3) 1 calc R U P A 2
H21F H 1.0706 0.0803 0.7911 0.154 Uiso 0.171(3) 1 calc R U P A 2
C215 C 1.345(7) 0.300(3) 0.7644(16) 0.081(10) Uiso 0.171(3) 1 d . . P A 2
H21G H 1.4029 0.3317 0.7309 0.121 Uiso 0.171(3) 1 calc R U P A 2
H21H H 1.4644 0.2874 0.7900 0.121 Uiso 0.171(3) 1 calc R U P A 2
H21I H 1.2398 0.3492 0.7807 0.121 Uiso 0.171(3) 1 calc R U P A 2
N216 N 0.816(3) 0.1779(13) 0.6228(6) 0.027(4) Uiso 0.171(3) 1 d D . P A 2
H216 H 0.666(6) 0.215(6) 0.621(6) 0.040 Uiso 0.171(3) 1 d D U P A 2
C217 C 0.809(4) 0.0766(19) 0.5901(10) 0.040(5) Uiso 0.171(3) 1 d D . P A 2
C218 C 0.634(5) 0.013(2) 0.6152(11) 0.052(7) Uiso 0.171(3) 1 d . . P A 2
H21J H 0.6802 -0.0113 0.6513 0.078 Uiso 0.171(3) 1 calc R U P A 2
H21K H 0.6015 -0.0492 0.5923 0.078 Uiso 0.171(3) 1 calc R U P A 2
H21L H 0.5046 0.0584 0.6187 0.078 Uiso 0.171(3) 1 calc R U P A 2
C219 C 0.754(12) 0.101(7) 0.535(3) 0.11(3) Uiso 0.171(3) 1 d . . P A 2
H21M H 0.6411 0.1566 0.5346 0.160 Uiso 0.171(3) 1 calc R U P A 2
H21N H 0.7006 0.0358 0.5171 0.160 Uiso 0.171(3) 1 calc R U P A 2
H21O H 0.8827 0.1277 0.5160 0.160 Uiso 0.171(3) 1 calc R U P A 2
C220 C 1.026(5) 0.012(2) 0.5978(12) 0.057(7) Uiso 0.171(3) 1 d . . P A 2
H22A H 1.1460 0.0516 0.5812 0.086 Uiso 0.171(3) 1 calc R U P A 2
H22B H 1.0126 -0.0591 0.5804 0.086 Uiso 0.171(3) 1 calc R U P A 2
H22C H 1.0547 0.0020 0.6367 0.086 Uiso 0.171(3) 1 calc R U P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C101 0.024(2) 0.028(2) 0.041(2) 0.0051(18) -0.0013(18) 0.0054(17)
C102 0.023(2) 0.037(2) 0.040(2) -0.0027(19) -0.0002(19) -0.0026(19)
C103 0.041(2) 0.025(2) 0.035(2) -0.0029(17) 0.005(2) -0.006(2)
C104 0.042(3) 0.021(2) 0.041(2) 0.0060(17) 0.000(2) 0.005(2)
C105 0.026(3) 0.043(3) 0.033(3) 0.006(3) 0.001(2) 0.005(2)
C106 0.025(2) 0.027(2) 0.029(2) 0.0008(17) 0.0071(17) -0.0003(17)
C107 0.027(2) 0.031(2) 0.033(2) 0.0018(17) 0.0014(18) 0.0003(18)
C108 0.021(2) 0.025(2) 0.038(2) 0.0034(17) 0.0027(17) 0.0028(15)
C109 0.0198(18) 0.0248(19) 0.0247(18) 0.0029(15) -0.0014(16) 0.0017(16)
C110 0.0227(19) 0.0202(18) 0.032(2) 0.0003(15) 0.0004(16) -0.0023(16)
O110 0.0181(14) 0.0295(15) 0.0450(16) 0.0069(13) 0.0009(12) 0.0016(12)
N111 0.0210(17) 0.040(2) 0.0300(17) 0.0009(16) 0.0019(14) -0.0012(16)
C112 0.034(2) 0.050(3) 0.027(2) 0.0020(19) 0.0069(19) 0.000(2)
C113 0.091(5) 0.061(4) 0.054(3) -0.013(3) 0.033(3) 0.004(4)
C114 0.044(3) 0.061(4) 0.041(3) 0.007(2) 0.010(2) -0.017(3)
C115 0.045(3) 0.120(6) 0.034(3) 0.016(3) 0.003(2) -0.006(3)
N116 0.0192(16) 0.0249(17) 0.0316(17) 0.0011(13) 0.0018(14) 0.0012(14)
C117 0.023(2) 0.027(2) 0.046(3) -0.0068(18) 0.0051(19) -0.0045(17)
C118 0.031(2) 0.039(3) 0.064(3) -0.015(2) 0.006(2) -0.007(2)
C119 0.039(3) 0.028(2) 0.077(4) -0.009(2) 0.002(3) 0.006(2)
C120 0.042(3) 0.056(4) 0.045(4) -0.015(3) 0.009(3) -0.001(3)

_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
C101 H101 0.9500 . ?
C101 C102 1.385(6) . ?
C101 C106 1.391(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.370(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.400(8) . ?
C106 C107 1.505(6) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.525(6) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 C109 1.539(5) . ?
C109 H109 1.0000 . ?
C109 C110 1.546(5) . ?
C109 N116 1.462(5) . ?
C110 O110 1.239(5) . ?
C110 N111 1.320(5) . ?
N111 H111 1.0000 . ?
N111 C112 1.487(5) . ?
C112 C113 1.525(8) . ?
C112 C114 1.508(7) . ?
C112 C115 1.514(7) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
N116 H116 1.01(3) . ?
N116 C117 1.471(5) . ?
C117 C118 1.539(6) . ?
C117 C119 1.509(7) . ?
C117 C120 1.528(8) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C201 H201 0.9500 . ?
C201 C202 1.46(4) . ?
C201 C206 1.38(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.43(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.47(3) . ?
C204 H204 0.9500 . ?
C204 C205 1.24(3) . ?
C205 H205 0.9500 . ?
C205 C206 1.44(3) . ?
C206 C207 1.47(3) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C207 C208 1.51(3) . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C208 C209 1.58(3) . ?
C209 H209 1.0000 . ?
C209 C210 1.52(3) . ?
C209 N216 1.47(3) . ?
C210 O210 1.25(3) . ?
C210 N211 1.35(3) . ?
N211 H211 1.0000 . ?
N211 C212 1.44(3) . ?
C212 C213 1.60(4) . ?
C212 C214 1.48(5) . ?
C212 C215 1.46(4) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
N216 H216 1.03(3) . ?
N216 C217 1.49(3) . ?
C217 C218 1.47(4) . ?
C217 C219 1.43(7) . ?
C217 C220 1.57(4) . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C219 H21M 0.9800 . ?
C219 H21N 0.9800 . ?
C219 H21O 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C102 C101 H101 119.5 . . ?
C102 C101 C106 121.0(4) . . ?
C106 C101 H101 119.5 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.3(4) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.9(4) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.1(4) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.7(5) . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 117.9(4) . . ?
C101 C106 C107 120.6(4) . . ?
C105 C106 C107 121.5(4) . . ?
C106 C107 H10A 108.9 . . ?
C106 C107 H10B 108.9 . . ?
C106 C107 C108 113.5(3) . . ?
H10A C107 H10B 107.7 . . ?
C108 C107 H10A 108.9 . . ?
C108 C107 H10B 108.9 . . ?
C107 C108 H10C 109.2 . . ?
C107 C108 H10D 109.2 . . ?
C107 C108 C109 112.1(3) . . ?
H10C C108 H10D 107.9 . . ?
C109 C108 H10C 109.2 . . ?
C109 C108 H10D 109.2 . . ?
C108 C109 H109 108.8 . . ?
C108 C109 C110 108.6(3) . . ?
C110 C109 H109 108.8 . . ?
N116 C109 C108 111.0(3) . . ?
N116 C109 H109 108.8 . . ?
N116 C109 C110 110.9(3) . . ?
O110 C110 C109 120.0(3) . . ?
O110 C110 N111 125.9(4) . . ?
N111 C110 C109 114.1(3) . . ?
C110 N111 H111 116.1 . . ?
C110 N111 C112 127.8(4) . . ?
C112 N111 H111 116.1 . . ?
N111 C112 C113 108.8(4) . . ?
N111 C112 C114 109.9(4) . . ?
N111 C112 C115 106.2(4) . . ?
C114 C112 C113 111.1(5) . . ?
C114 C112 C115 111.0(5) . . ?
C115 C112 C113 109.7(5) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C115 H11G 109.5 . . ?
C112 C115 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C109 N116 H116 112(3) . . ?
C109 N116 C117 116.9(3) . . ?
C117 N116 H116 110(3) . . ?
N116 C117 C118 110.0(4) . . ?
N116 C117 C119 106.6(4) . . ?
N116 C117 C120 111.8(4) . . ?
C119 C117 C118 109.6(4) . . ?
C119 C117 C120 109.5(5) . . ?
C120 C117 C118 109.4(4) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11N 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C202 C201 H201 119.2 . . ?
C206 C201 H201 119.2 . . ?
C206 C201 C202 122(3) . . ?
C201 C202 H202 120.5 . . ?
C203 C202 C201 119(2) . . ?
C203 C202 H202 120.5 . . ?
C202 C203 H203 122.4 . . ?
C202 C203 C204 115(2) . . ?
C204 C203 H203 122.4 . . ?
C203 C204 H204 118.3 . . ?
C205 C204 C203 123(2) . . ?
C205 C204 H204 118.3 . . ?
C204 C205 H205 117.5 . . ?
C204 C205 C206 125(2) . . ?
C206 C205 H205 117.5 . . ?
C201 C206 C205 116(2) . . ?
C201 C206 C207 120(2) . . ?
C205 C206 C207 124(2) . . ?
C206 C207 H20A 109.1 . . ?
C206 C207 H20B 109.1 . . ?
C206 C207 C208 112.4(19) . . ?
H20A C207 H20B 107.8 . . ?
C208 C207 H20A 109.1 . . ?
C208 C207 H20B 109.1 . . ?
C207 C208 H20C 109.2 . . ?
C207 C208 H20D 109.2 . . ?
C207 C208 C209 112.2(17) . . ?
H20C C208 H20D 107.9 . . ?
C209 C208 H20C 109.2 . . ?
C209 C208 H20D 109.2 . . ?
C208 C209 H209 109.1 . . ?
C210 C209 C208 107.9(16) . . ?
C210 C209 H209 109.1 . . ?
N216 C209 C208 109.0(16) . . ?
N216 C209 H209 109.1 . . ?
N216 C209 C210 112.6(16) . . ?
O210 C210 C209 120.6(18) . . ?
O210 C210 N211 124.8(19) . . ?
N211 C210 C209 114.6(18) . . ?
C210 N211 H211 116.0 . . ?
C210 N211 C212 128(2) . . ?
C212 N211 H211 116.0 . . ?
N211 C212 C213 109(2) . . ?
N211 C212 C214 109(3) . . ?
N211 C212 C215 112(2) . . ?
C214 C212 C213 109(3) . . ?
C215 C212 C213 104(2) . . ?
C215 C212 C214 113(3) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C212 C214 H21D 109.5 . . ?
C212 C214 H21E 109.5 . . ?
C212 C214 H21F 109.5 . . ?
H21D C214 H21E 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C212 C215 H21G 109.5 . . ?
C212 C215 H21H 109.5 . . ?
C212 C215 H21I 109.5 . . ?
H21G C215 H21H 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C209 N216 H216 112(5) . . ?
C209 N216 C217 117.4(17) . . ?
C217 N216 H216 110(5) . . ?
N216 C217 C220 110(2) . . ?
C218 C217 N216 104(2) . . ?
C218 C217 C220 108(2) . . ?
C219 C217 N216 110(4) . . ?
C219 C217 C218 110(4) . . ?
C219 C217 C220 115(4) . . ?
C217 C218 H21J 109.5 . . ?
C217 C218 H21K 109.5 . . ?
C217 C218 H21L 109.5 . . ?
H21J C218 H21K 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C217 C219 H21M 109.5 . . ?
C217 C219 H21N 109.5 . . ?
C217 C219 H21O 109.5 . . ?
H21M C219 H21N 109.5 . . ?
H21M C219 H21O 109.5 . . ?
H21N C219 H21O 109.5 . . ?
C217 C220 H22A 109.5 . . ?
C217 C220 H22B 109.5 . . ?
C217 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?

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
N111 H111 N116 1.00 2.19 2.685(5) 109.0 .
N116 H116 O110 1.01(3) 2.14(3) 3.135(4) 169(4) 1_455
N211 H211 N216 1.00 2.20 2.71(3) 109.7 .
N216 H216 O210 1.03(3) 2.09(4) 3.09(2) 163(12) 1_455

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 2 30525.3 503.031 2
0 0 3 1068.67 86.221 2
0 0 4 287725 3505.54 1
0 0 4 318322 3754.83 2
0 0 5 5.78878 21.3101 2
0 0 5 25.2709 10.6952 5
0 0 5 28.0674 10.858 1
0 0 6 920096 11114.7 1
0 0 6 999999 11126.5 5
0 0 7 334.52 42.7622 5
0 0 7 301.692 41.5399 1
0 0 8 32017.4 553.31 5
0 0 8 32108.2 530.68 8
0 0 9 57.9988 19.6049 5
0 0 9 33.3321 16.0951 1
0 0 9 75.3244 22.4543 8
0 0 10 1228.39 88.4977 8
0 0 11 1021.05 89.3577 8
0 0 12 10523.5 312.434 8
0 0 13 1178.17 91.814 13
0 0 13 1174.63 106.76 8
0 0 14 1649.95 112.918 13
0 0 14 1673.36 128.65 8
0 0 15 91.9491 33.4602 13
0 0 15 113.846 42.5271 8
0 0 16 1954.92 134.77 13
0 0 16 1759.88 143.405 8
0 0 17 24.6067 20.3677 13
0 0 17 9.09012 22.7743 8
0 0 18 7712.49 335.465 8
0 0 18 9517.8 326.388 13
0 0 19 549.144 90.8742 8
0 0 20 16705.8 528.773 8
0 0 21 217.791 49.1476 35
0 0 21 218.238 56.9776 31
0 0 21 221.189 53.0856 36
0 0 21 247.339 63.3373 8
0 0 21 214.762 56.0442 23
0 0 22 23564.3 589.188 23
0 0 22 22945.5 607.917 36
0 0 22 22328.6 602.396 31
0 0 22 22637.7 644.07 8
0 0 23 216.543 52.3276 23
0 0 23 292.572 69.618 8
0 0 23 192.282 56.3467 31
0 0 23 197.8 49.4029 36
0 0 24 1894.85 169.165 8
0 0 24 1773.41 155.452 31
0 0 24 1673.4 150.273 36
0 0 24 1830.05 148.447 23
0 0 25 493.978 77.4612 23
0 0 25 539.927 91.1216 8
0 0 25 475.751 81.4766 31
0 0 26 1002.71 112.22 31
0 0 26 1061.98 105.598 23
0 0 27 53.7132 22.5913 23
0 0 27 13.4361 17.3144 31
0 0 28 69.1806 29.6724 31
0 0 29 8.0391 16.3475 31
0 0 30 393.354 51.4439 31
0 0 31 130.686 24.3881 31
0 1 0 620.483 54.1762 1
0 1 1 53973.5 740.098 1
0 1 -1 43805.6 711.51 1
0 1 -2 22619.1 424.505 1
0 1 2 26259.8 473.471 1
0 -1 3 82580.7 1304.59 2
0 1 -3 80711.6 1206.26 1
0 -1 4 10233.5 356.804 2
0 -1 4 8437.05 179.393 3
0 -1 5 14425 464.013 2
0 1 5 16481.1 378.148 1
0 1 6 13293.7 354.281 1
0 -1 6 13458.1 482.983 2
0 1 7 137209 1851.29 1
0 -1 7 127543 2152.39 2
0 -1 8 3768.12 284.087 2
0 1 8 3994.12 190.327 1
0 1 9 20634.4 494.611 1
0 -1 9 21770.1 733.381 2
0 1 9 23195.1 458.289 8
0 -1 9 23692 465.791 8
0 1 10 7776.93 232.603 13
0 1 -10 7822.71 218.206 16
0 1 10 7012.04 252.151 1
0 -1 10 7030.38 425.42 2
0 1 10 8085.91 255.612 8
0 1 10 6691.98 277.995 5
0 -1 10 8020.5 252.099 8
0 1 11 3074.86 149.323 13
0 -1 11 3106.2 158.51 8
0 1 -11 3084.98 138.164 16
0 1 11 3022.44 161.307 8
0 1 12 3964.44 201.674 8
0 1 -12 4610.01 178.172 16
0 -1 12 4476.42 203.159 8
0 1 12 4477.21 189.808 13
0 -1 13 1493.6 118.768 8
0 1 -13 1419.96 101.153 16
0 1 13 1317.49 118.299 8
0 1 13 1366.5 109.138 13
0 1 14 12136.3 361.832 13
0 -1 14 11728.4 378.37 8
0 -1 14 12215.7 329.496 13
0 1 -14 12481.8 339.775 16
0 1 14 11938.2 377.373 8
0 -1 15 5109.21 246.57 8
0 1 15 4973.54 227.124 13
0 -1 15 5389.49 210.062 13
0 1 15 4983.84 244.87 8
0 1 16 322.81 63.696 13
0 1 16 313.134 66.1797 8
0 -1 16 273.095 64.1575 8
0 1 17 963.001 116.39 8
0 1 17 982.931 108.128 13
0 -1 17 930.343 113.544 8
0 1 18 421.027 72.5776 13
0 1 18 358.202 73.7922 8
0 -1 18 420.011 81.6617 8
0 1 19 1438.12 133.799 13
0 1 19 1245.79 138.005 8
0 -1 19 1266.75 140.772 8
0 -1 20 5674.26 296.103 8
0 1 20 5195.19 285.582 8
0 1 20 5693 273.276 13
0 1 21 3188.08 209.844 36
0 1 21 3305.86 208.075 31
0 -1 21 3401.11 234.326 8
0 -1 21 3553.92 202.498 20
0 1 21 3639.45 212.58 23
0 -1 21 3388.01 206.72 23
0 1 21 3842.32 220.416 13
0 -1 21 3237.12 213.484 31
0 -1 21 3501.4 217.563 36
0 1 21 3372.73 232.927 8
0 1 22 490.189 79.1769 23
0 1 22 525.684 96.2352 8
0 1 22 529.411 88.5621 36
0 -1 22 457.442 84.2086 31
0 -1 22 493.415 77.5139 20
0 1 22 504.004 85.5145 31
0 -1 22 478.618 83.586 36
0 -1 22 531.286 92.0172 8
0 1 22 485.717 74.5885 35
0 -1 22 467.938 77.4445 23
0 -1 23 3149.37 209.921 36
0 -1 23 3159.61 225.594 8
0 1 23 3153.59 207.021 31
0 1 23 3027.88 206.345 36
0 1 23 3237.47 231.689 8
0 1 23 3437.68 207.547 23
0 -1 23 3161.32 211.908 31
0 -1 23 3181.5 201.55 23
0 1 24 198.465 54.6422 23
0 -1 24 198.652 61.2267 8
0 1 24 240.546 70.4339 8
0 -1 24 208.848 60.3804 31
0 1 24 197.67 57.9184 31
0 1 24 189.995 56.3433 36
0 -1 24 207.74 53.2944 23
0 -1 25 879.025 114.457 8
0 1 25 841.648 97.5833 23
0 -1 25 800.447 96.5219 23
0 1 25 769.281 104.979 8
0 1 25 781.16 103.107 36
0 -1 25 850.57 110.267 31
0 1 25 776.304 102.252 31
0 -1 26 1809.41 139.951 23
0 -1 26 1881.14 158.055 31
0 1 26 1703.01 145.764 36
0 1 26 1846.09 152.175 31
0 1 26 1779.65 137.488 23
0 1 27 417.91 59.1953 23
0 -1 27 472.025 81.0664 31
0 1 27 401.564 71.3571 31
0 -1 27 473.481 63.7326 23
0 -1 28 5.02781 18.8991 31
0 1 28 28.3416 16.2062 31
0 -1 29 272.563 51.8121 31
0 1 29 304.495 51.3862 31
0 -1 30 459.824 57.2932 31
0 1 30 465.408 54.9905 31
0 -1 31 0.76854 8.45923 31
0 2 0 419992 4351.57 1
0 -2 0 325222 3983.84 4
0 2 1 244134 3160.88 1
0 2 -1 243786 3171.61 1
0 2 -2 360646 4419.34 1
0 2 2 344336 4402.38 1
0 2 -3 51029.5 913.176 1
0 2 3 52992.6 937.091 1
0 2 4 25865.7 594.58 1
0 2 -4 26765.8 591.172 1
0 2 -5 213020 2824.09 1
0 -2 5 204921 2976.82 2
0 2 -6 76984.8 1222.04 1
0 -2 6 73442.7 1394.45 2
0 -2 6 73864.8 1008.8 3
0 2 6 78567.9 1268.89 1
0 2 7 1087.13 115.834 1
0 2 7 1191.87 78.3138 13
0 2 8 18431.4 514.14 1
0 2 -8 15632.1 338.221 16
0 2 8 19339.6 365.448 8
0 -2 8 14089.2 581.228 2
0 2 8 19239.1 375.503 13
0 -2 9 14242.3 597.526 2
0 -2 9 14180.7 340.362 8
0 2 9 14988.8 335.72 8
0 2 9 15187.8 344.57 13
0 2 -9 15009.2 327.309 16
0 2 9 14887.5 464.427 1
0 2 10 42119.3 729.144 13
0 2 10 45681.2 904.509 1
0 -2 10 44820.5 746.68 8
0 2 10 42351.6 721.429 8
0 2 -10 45382 719.294 16
0 -2 10 42992.5 1159.73 2
0 -2 11 29955.5 972.092 2
0 2 -11 28871.3 549.025 16
0 2 11 29514.7 575.51 13
0 -2 11 29529.6 578.3 8
0 2 11 28961.1 567.767 8
0 2 12 41102.9 742.266 8
0 -2 12 39083.1 735.209 8
0 2 12 41192.4 748.803 13
0 -2 12 42673.6 1227.61 2
0 2 -12 40797.4 711.547 16
0 2 13 31577.2 623.974 13
0 -2 13 25722.5 579.877 8
0 2 -13 26842.2 561.402 16
0 2 13 30195.2 612.016 8
0 2 -14 4710.51 207.335 16
0 2 14 3974.49 203.795 13
0 2 14 3991.72 205.239 8
0 -2 14 4577.57 217.945 8
0 2 15 127.147 39.6405 13
0 2 15 137.134 44.4328 8
0 -2 15 214.871 55.1108 8
0 2 -15 280.122 53.8118 16
0 2 16 6281.89 280.493 8
0 2 16 6642.92 281.848 13
0 -2 16 6188.5 275.94 8
0 2 17 585.715 82.277 13
0 2 17 559.734 81.479 8
0 -2 17 492.305 78.3866 8
0 2 18 5419.38 275.815 8
0 2 18 5368.13 264.778 13
0 -2 18 4673.56 253.769 8
0 2 19 29109.9 724.136 8
0 -2 19 26841.8 695.277 8
0 2 20 9212.47 363.252 13
0 -2 20 9547.81 382.731 8
0 2 20 8567.85 371.3 8
0 -2 21 65.9864 29.292 20
0 -2 21 68.0049 41.3924 31
0 -2 21 69.2081 34.1221 23
0 2 21 -11.6588 22.2783 33
0 2 21 98.4493 43.9521 36
0 2 21 61.7838 28.9217 31
0 2 21 21.881 30.2193 13
0 2 21 91.3681 22.0602 23
0 2 21 52.354 33.3143 8
0 -2 21 50.7677 37.3967 8
0 -2 22 6195.31 289.945 23
0 2 22 8313.15 336.752 13
0 2 22 7262.29 314.009 31
0 2 22 7773.16 314.844 23
0 2 22 7179.12 317.657 36
0 -2 22 6450.39 318.917 8
0 2 22 7555.81 349.931 8
0 -2 22 5959.89 296.153 31
0 2 23 1560.51 156.091 8
0 -2 23 1850.42 160.64 31
0 2 23 1778.95 148.899 23
0 -2 23 1920.62 155.785 23
0 2 23 1659.36 147.124 31
0 2 23 1521.1 142.984 36
0 -2 23 2126.23 160.73 21
0 -2 23 2049.04 174.437 8
0 2 24 3567.09 230.204 8
0 -2 24 3007.22 207.584 31
0 -2 24 3380.11 219.622 8
0 2 24 3349.55 209.966 31
0 -2 24 3094.07 197.158 23
0 -2 24 3661.11 207.356 21
0 2 24 3454.94 203.926 23
0 2 24 3174.76 208.483 36
0 -2 25 14355.3 466.638 31
0 -2 25 15040.1 444.998 23
0 2 25 14783 459.028 31
0 2 25 14434.1 463.022 36
0 2 25 16043.3 448.595 23
0 -2 25 16343.2 495.202 8
0 2 25 16644.2 509.56 8
0 2 26 2296.34 150.535 23
0 2 26 2156.67 160.244 31
0 2 26 2105.68 159.372 36
0 2 27 113.82 41.6174 36
0 2 27 110.264 30.4695 23
0 -2 27 196.294 50.4861 31
0 2 27 128.428 40.7248 31
0 2 28 308.275 55.2509 31
0 -2 28 315.473 59.6488 31
0 -2 29 781.983 81.5124 31
0 2 29 629.581 69.0356 31
0 -2 30 3292.81 146.876 31
0 2 30 3530.17 141.154 31
0 3 0 502.693 98.9078 1
0 3 -1 21209.8 591.626 1
0 3 1 22657.6 605.023 1
0 3 -2 56290.3 1120.37 1
0 3 2 56043.9 1125.35 1
0 3 -3 74342.6 1340.73 1
0 3 3 72060.1 1344.01 1
0 3 -4 7284.39 350.565 1
0 3 4 9123.37 397.945 1
0 3 5 11221.7 448.134 1
0 3 -5 10061.4 410.845 1
0 -3 6 24531.8 768.573 2
0 3 6 25688.8 718.724 1
0 3 -6 25223 681.459 1
0 3 6 25931.8 479.662 13
0 3 -7 39662.2 640.69 16
0 -3 7 38529.4 1031.2 2
0 3 7 39045.4 930.182 1
0 3 7 39404.9 622.037 8
0 3 7 39461.8 651.262 13
0 3 8 1240.02 91.7407 8
0 3 -8 1122.13 86.1574 16
0 3 8 1287.25 95.367 13
0 -3 8 1078.59 165.359 2
0 3 -9 1868.6 113.438 16
0 -3 9 1641.54 213.638 2
0 3 9 1771.83 182.479 1
0 3 9 1859.8 119.607 13
0 3 9 1801.08 112.712 8
0 3 -10 754.285 75.9931 16
0 -3 10 608.643 141.124 2
0 -3 10 728.263 82.085 8
0 3 10 779.39 79.919 8
0 3 10 766.864 122.834 1
0 3 10 819.097 89.2298 13
0 3 -11 3263.57 164.201 16
0 3 11 3371.31 253.835 1
0 3 11 3278.41 169.67 8
0 -3 11 3207.68 170.44 8
0 -3 11 3304.81 331.175 2
0 3 11 3135.25 176.421 13
0 3 -12 78.4609 32.5089 16
0 3 12 49.7659 29.1043 8
0 3 12 79.407 36.942 13
0 -3 12 -4.30403 27.5319 2
0 -3 12 68.0784 36.4506 8
0 3 13 5287.73 236.589 8
0 3 -13 5468.61 232.293 16
0 3 13 5479.93 246.849 13
0 -3 13 5287.8 441.351 2
0 -3 13 5312.3 237.761 8
0 3 14 2841.04 182.539 13
0 -3 14 2830.81 177.486 8
0 3 -14 2920.52 174.189 16
0 -3 14 2724.71 320.733 2
0 3 14 2928.41 184.272 8
0 3 15 854.196 105.278 13
0 3 15 900.517 104.753 8
0 3 -15 786.355 95.5622 16
0 -3 15 847.334 102.655 8
0 3 16 647.053 93.1409 13
0 -3 16 677.379 95.2093 8
0 3 -16 692.343 90.1991 16
0 3 16 719.729 98.4525 8
0 3 17 1920.16 162.34 13
0 3 -17 1896.02 152.083 16
0 -3 17 1890.86 158.28 8
0 3 17 1927.73 162.999 8
0 3 18 13942.8 468.344 13
0 -3 18 14417.6 467.525 8
0 3 -18 14471.6 451.206 16
0 3 18 14360.8 473.087 8
0 3 19 8496.75 367.149 8
0 3 19 8097.27 351.639 13
0 -3 19 8856.63 365.027 8
0 3 20 657.037 90.7047 31
0 3 20 642.541 90.287 23
0 -3 20 696.138 94.8404 20
0 3 20 611.22 90.4924 36
0 3 20 621.477 92.1964 33
0 -3 20 619.728 95.1597 23
0 3 20 610.275 93.4039 13
0 -3 20 589.616 88.5666 31
0 -3 20 658.173 97.5944 8
0 3 20 604.257 99.2633 8
0 -3 21 1071.65 123.924 31
0 3 21 882.808 107.592 31
0 3 21 876.403 110.436 23
0 -3 21 961.154 123.572 8
0 3 21 883.424 111.269 13
0 3 21 938.675 124.065 8
0 3 21 964.138 116.889 36
0 3 21 843.409 104.959 33
0 -3 21 880.761 111.223 23
0 3 22 993.748 127.38 8
0 3 22 947.245 113.028 33
0 3 22 1001.99 115.226 31
0 -3 22 1151.07 126.217 23
0 3 22 1053.17 125.882 36
0 3 22 983.456 112.758 23
0 -3 22 1090.95 128.396 8
0 -3 22 1134.88 122.635 21
0 -3 22 1158.35 128.137 31
0 -3 23 221.955 61.5867 31
0 -3 23 179.907 54.6162 21
0 3 23 288.444 68.3258 8
0 -3 23 191.988 55.0615 8
0 3 23 218.525 59.1956 36
0 3 23 204.991 54.6091 23
0 3 23 203.252 54.5796 31
0 -3 23 106.904 43.6231 23
0 3 24 1679.77 142.274 23
0 3 24 1518.11 144.638 36
0 3 24 1487.01 138.903 31
0 -3 24 1571.85 149.328 8
0 -3 24 1672.44 145.568 21
0 -3 24 1473.04 135.512 23
0 -3 24 1691.86 153.696 31
0 3 24 1732.58 161.341 8
0 3 25 349.291 63.0396 23
0 -3 25 387.398 68.6968 21
0 3 25 346.022 68.9878 36
0 -3 25 346.136 69.3528 31
0 3 25 378.929 69.7444 31
0 -3 26 55.6235 29.4823 21
0 -3 26 28.9584 22.4713 31
0 3 26 5.65242 24.1376 36
0 3 26 50.5201 28.2223 23
0 3 26 34.9708 30.5093 31
0 3 27 130.18 37.8755 31
0 -3 27 83.2733 36.0116 31
0 3 27 67.7883 34.5503 36
0 -3 27 86.2569 28.6671 21
0 -3 28 973.48 97.0942 31
0 3 28 1086.59 94.3431 31
0 -3 29 20.7217 16.0179 31
0 3 29 13.8953 15.2267 31
0 -3 30 748.788 64.3796 31
0 3 30 617.406 47.8813 31
0 4 0 35324.4 943.03 1
0 -4 1 187.988 29.3742 4
0 4 1 529.286 111.287 1
0 4 1 632.793 56.8077 12
0 4 -1 324.816 88.6545 1
0 -4 2 3781.42 160.375 4
0 4 2 4473.15 309.668 1
0 4 -2 4046.44 290.107 1
0 4 -3 30129.8 503.995 16
0 4 -3 29885.2 856.538 1
0 4 3 31943.5 884.491 1
0 4 -4 162187 2562.08 1
0 4 -4 162083 2015.85 16
0 4 4 154349 1999.67 13
0 4 4 157980 2574.91 1
0 4 5 5620 361.329 1
0 4 -5 6139.05 196.137 16
0 4 5 5812.67 188.43 13
0 4 -5 5909.83 355.842 1
0 4 6 787.464 72.5947 13
0 4 6 713.366 131.083 1
0 4 -6 1474.06 95.773 16
0 4 -6 1496.3 175.718 1
0 4 7 29079.6 502.222 8
0 4 7 29808.8 882.013 1
0 4 7 29971 547.597 13
0 4 -7 26671.1 809.51 1
0 -4 7 26775.1 898.268 2
0 4 -7 26552.2 524.842 16
0 4 8 2928.83 132.288 8
0 4 8 3145.65 153.25 13
0 -4 8 2163.4 264.532 2
0 4 -8 2232.38 216.512 1
0 4 8 3146.88 275.614 1
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7 -1 -1 1884.52 142.244 40
7 1 2 658.437 85.5228 40
7 -1 -2 649.531 86.8388 40
7 1 3 399.894 66.1677 40
7 -1 -3 390.755 66.485 40
7 1 4 829.544 93.7884 40
7 -1 -4 803.85 92.4516 40
7 -1 -5 142.489 42.701 40
7 -1 -6 469.859 71.7849 40
7 -1 -7 988.52 99.161 40
7 -1 -8 2392.01 146.095 40
7 -1 -9 234.259 45.6057 40
7 -1 -10 528.349 63.4531 40
7 -1 -11 404.346 52.3172 40
-7 -1 12 676.868 48.7462 30
7 -1 -12 690.305 60.6505 40
7 -1 -13 131.959 23.1116 40
7 -2 12 1469.89 83.2145 22
7 -2 11 2625.2 124.502 22
7 -2 10 2511.07 130.939 22
7 2 -10 2809.17 119.532 40
7 -2 9 1953.88 120.851 22
7 2 -9 2182.28 116.24 40
7 -2 8 977.323 89.3868 22
7 2 -8 1232.51 93.1811 40
7 -2 7 1316.14 105.512 22
7 2 -7 1645.34 113.1 40
7 -2 6 321.251 55.4345 22
7 2 -6 402.218 58.2371 40
7 -2 5 4603.94 181.446 40
7 2 -5 4633.55 206.792 40
7 -2 4 62.5299 32.7437 22
7 -2 4 75.548 25.2096 40
7 2 -4 70.335 29.5415 40
7 -2 3 1444.88 121.299 22
7 -2 3 1565.89 111.741 40
7 2 -3 1619.46 123.642 40
7 2 -2 3540.8 158.009 34
7 -2 2 2875.21 174.517 22
7 2 -2 3258.14 180.914 40
7 -2 2 3042.34 162.468 40
7 2 -1 2819.42 145.598 34
7 2 -1 2610.37 164.494 40
7 -2 1 2378.02 146.445 40
7 2 0 206.091 50.3815 40
7 -2 0 88.6668 31.4241 40
7 2 1 2249.7 152.27 40
7 -2 -1 2060.54 139.013 40
7 2 2 2759.74 169.541 40
7 -2 -2 2717.13 161.544 40
7 2 3 1414.57 119.664 40
7 -2 -3 1368.52 113.432 40
7 -2 -4 70.6561 26.6535 40
7 -2 -5 3875.72 191.552 40
7 -2 -6 264.191 49.7369 40
7 -2 -7 1305.23 105.901 40
7 -2 -8 843.116 82.7731 40
7 -2 -9 1784.55 115.355 40
7 -2 -10 2677.79 137.208 40
7 -2 -11 2465.26 123.149 40
7 -2 -12 1400.59 83.2182 40
7 -2 -13 324.246 34.9469 40
7 -3 12 797.353 59.0384 22
7 -3 11 242.688 38.3898 22
7 -3 10 156.751 33.8616 22
7 -3 9 106.134 32.6687 22
7 3 -9 76.1673 20.9506 40
7 -3 8 1151.56 95.0536 22
7 3 -8 1183.79 82.3219 40
7 -3 7 642.666 76.0958 22
7 3 -7 720.203 71.252 40
7 -3 6 194.629 44.7944 22
7 3 -6 157.225 38.4081 40
7 -3 5 524.219 70.4563 22
7 3 -5 570.287 68.8217 40
7 -3 4 143.037 41.5575 22
7 -3 4 170.475 33.4207 40
7 3 -4 170.51 41.3596 40
7 3 -3 911.904 81.2234 34
7 -3 3 954.613 98.7455 22
7 3 -3 1039.01 98.7934 40
7 -3 3 959.836 81.4565 40
7 3 -2 707.857 74.0802 34
7 -3 2 815.42 91.8263 22
7 3 -2 778.446 87.8805 40
7 -3 2 685.61 72.9039 40
7 3 -1 2098.94 128.505 34
7 3 -1 2227.08 149.684 40
7 -3 1 1823.51 121.851 40
7 3 0 982.578 90.5727 34
7 3 0 1026.35 103.446 40
7 -3 0 832.126 82.9912 40
7 3 1 2296.7 138.287 34
7 -3 -1 2053.26 133.297 40
7 3 2 721.881 79.3753 34
7 -3 -2 667.827 78.3979 40
7 -3 -3 799.933 84.3524 40
7 -3 -4 143.481 37.9301 40
7 -3 -5 468.492 64.4461 40
7 -3 -6 133.563 37.4237 40
7 -3 -7 643.375 75.8346 40
7 -3 -8 997.441 89.9558 40
7 -3 -9 115.728 32.0376 40
7 -3 -10 181.604 37.7565 40
7 -3 -11 202.885 36.3255 40
7 -3 -12 652.827 55.6056 40
7 -4 11 3229.88 118.799 22
7 -4 10 2224.66 106.999 22
7 -4 9 546.985 55.3837 22
7 -4 8 575.745 60.586 22
7 -4 7 397.169 51.3632 22
7 -4 6 2006.8 121.237 22
7 4 -5 249.356 35.2563 34
7 -4 5 273.425 48.0828 22
7 4 -4 193.647 34.8059 34
7 -4 4 209.601 40.6723 22
7 4 -3 931.285 77.1663 34
7 -4 3 753.866 78.0161 22
7 4 -2 625.137 65.8359 34
7 4 -1 286.661 46.0725 34
7 -4 1 231.796 36.2703 40
7 4 0 1652.91 110.086 34
7 -4 0 1382.09 92.0209 40
7 4 1 264.05 45.3653 34
7 -4 -1 205.521 36.1486 40
7 4 2 720.029 73.5782 34
7 -4 -2 518.659 59.3889 40
7 4 3 634.64 68.6492 34
7 -4 -3 508.989 60.6186 40
7 -4 -4 218.148 37.95 40
7 -4 -5 257.003 42.2248 40
7 -4 -6 1729.47 108.641 40
7 -4 -7 369.975 48.6718 40
7 -4 -8 709.346 65.9973 40
7 -4 -9 698.591 62.911 40
7 -4 -10 2229.17 106.943 40
7 -4 -11 2977.33 114.394 40
7 -5 9 233.147 32.334 22
7 -5 8 523.077 50.6425 22
7 -5 7 1855.76 99.4342 22
7 -5 6 575.275 58.4881 22
7 5 -5 652.5 53.1918 34
7 5 -4 269.285 38.2881 34
7 5 -3 454.177 53.3172 34
7 5 -2 1768.31 107.105 34
7 5 -1 182.176 38.5727 34
7 5 0 61.2767 23.0613 34
7 5 1 183.789 38.8641 34
7 5 2 1874.36 115.659 34
7 -5 -2 1228.95 76.7585 40
7 5 3 442.8 58.8276 34
7 -5 -3 327.489 41.9499 40
7 5 4 365.897 50.3227 34
7 -5 -4 239.675 36.4258 40
7 -5 -5 676.288 59.3608 40
7 -5 -6 491.571 49.8873 40
7 -5 -7 1391.05 82.409 40
7 -5 -8 430.181 44.4622 40
7 -5 -9 136.611 24.4152 40
7 6 -4 627.531 49.7088 34
7 6 -3 545.38 50.3894 34
7 6 -2 2224 106.843 34
7 6 -1 296.752 40.9701 34
7 6 0 27.5306 18.6621 34
7 6 1 346.805 44.6649 34
7 6 2 2241.1 112.478 34
7 6 3 488.704 51.1771 34
7 7 0 2241.47 93.51 34
7 7 1 515.62 44.2141 34

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL mp1 in P2(1)2(1)2(1)
CELL 1.54184 6.171136 12.395642 24.588624 90 90 90
ZERR 4 0.000123 0.000213 0.000402 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
 
SFAC C H N O
UNIT 72 120 8 4
EQIV $1 -1+X,+Y,+Z
DFIX 1.03 N116 H116 N216 H216
DANG 2.1 C209 H216 C217 H216
 
L.S. 20
PLAN  20
TEMP -153
HTAB N111 N116
HTAB N211 N216
HTAB N116 O110_$1
HTAB N216 O210_$1
BOND $H
REM colourless block0.20 0.20 0.40
fmap 2
acta
SHEL 20 0.84
OMIT 0 1 6
OMIT 1 1 0
REM <HKL>/Users/guy/Desktop/XrayWork/Fox/mp1/mp1.hkl</HKL>
 
WGHT    0.050800    1.307800
FVAR       6.52948   0.82888
PART 1
C101  1   -0.027787    0.455661    0.403709    21.00000    0.02403    0.02757 =
         0.04072    0.00514   -0.00132    0.00544
AFIX  43
H101  2   -0.098557    0.515695    0.387543    21.00000   -1.20000
AFIX   0
C102  1   -0.122795    0.354582    0.400767    21.00000    0.02284    0.03749 =
         0.03973   -0.00267   -0.00019   -0.00256
AFIX  43
H102  2   -0.257964    0.345939    0.382798    21.00000   -1.20000
AFIX   0
C103  1   -0.022623    0.267020    0.423666    21.00000    0.04084    0.02480 =
         0.03524   -0.00294    0.00539   -0.00563
AFIX  43
H103  2   -0.088891    0.197935    0.421882    21.00000   -1.20000
AFIX   0
C104  1    0.175351    0.279401    0.449411    21.00000    0.04176    0.02144 =
         0.04105    0.00603    0.00029    0.00521
AFIX  43
H104  2    0.246982    0.218382    0.464354    21.00000   -1.20000
AFIX   0
C105  1    0.269010    0.380464    0.453410    21.00000    0.02607    0.04303 =
         0.03253    0.00631    0.00063    0.00454
AFIX  43
H105  2    0.402297    0.388753    0.472284    21.00000   -1.20000
AFIX   0
C106  1    0.169580    0.470650    0.429956    21.00000    0.02511    0.02689 =
         0.02858    0.00081    0.00713   -0.00029
C107  1    0.270020    0.581046    0.433416    21.00000    0.02662    0.03086 =
         0.03312    0.00179    0.00139    0.00028
AFIX  23
H10A  2    0.363190    0.584409    0.466148    21.00000   -1.20000
H10B  2    0.153430    0.635200    0.437835    21.00000   -1.20000
AFIX   0
C108  1    0.405327    0.610530    0.383715    21.00000    0.02073    0.02479 =
         0.03819    0.00336    0.00273    0.00282
AFIX  23
H10C  2    0.314227    0.604663    0.350707    21.00000   -1.20000
H10D  2    0.526286    0.558554    0.380119    21.00000   -1.20000
AFIX   0
C109  1    0.497877    0.725547    0.387508    21.00000    0.01983    0.02483 =
         0.02468    0.00289   -0.00138    0.00167
AFIX  13
H109  2    0.557411    0.736862    0.424901    21.00000   -1.20000
AFIX   0
C110  1    0.684404    0.736609    0.345934    21.00000    0.02274    0.02023 =
         0.03198    0.00031    0.00037   -0.00225
O110  4    0.869268    0.705975    0.358061    21.00000    0.01807    0.02950 =
         0.04496    0.00691    0.00088    0.00160
N111  3    0.624103    0.776164    0.298456    21.00000    0.02104    0.03988 =
         0.02996    0.00086    0.00195   -0.00116
AFIX  43  1.0000
H111  2    0.470203    0.800842    0.295762    21.00000   -1.20000
AFIX   0
C112  1    0.757553    0.788433    0.248495    21.00000    0.03446    0.04961 =
         0.02690    0.00199    0.00688   -0.00039
C113  1    0.856476    0.679295    0.234172    21.00000    0.09066    0.06072 =
         0.05450   -0.01268    0.03293    0.00424
AFIX 137
H11A  2    0.953499    0.656230    0.263504    21.00000   -1.50000
H11B  2    0.938768    0.685593    0.200233    21.00000   -1.50000
H11C  2    0.740716    0.625946    0.229578    21.00000   -1.50000
AFIX   0
C114  1    0.931085    0.872162    0.257616    21.00000    0.04394    0.06093 =
         0.04109    0.00688    0.01031   -0.01687
AFIX 137
H11D  2    0.864061    0.939698    0.269715    21.00000   -1.50000
H11E  2    1.009722    0.884656    0.223568    21.00000   -1.50000
H11F  2    1.032241    0.846542    0.285494    21.00000   -1.50000
AFIX   0
C115  1    0.603283    0.823222    0.203964    21.00000    0.04493    0.12027 =
         0.03381    0.01633    0.00280   -0.00627
AFIX 137
H11G  2    0.483866    0.771363    0.201361    21.00000   -1.50000
H11H  2    0.680866    0.825981    0.169216    21.00000   -1.50000
H11I  2    0.545237    0.894844    0.212485    21.00000   -1.50000
AFIX   0
N116  3    0.329427    0.806033    0.377383    21.00000    0.01924    0.02488 =
         0.03157    0.00111    0.00178    0.00124
H116  2    0.180437    0.772305    0.376285    21.00000   -1.50000
C117  1    0.327308    0.901351    0.413010    21.00000    0.02338    0.02691 =
         0.04610   -0.00683    0.00508   -0.00447
C118  1    0.550213    0.956928    0.411955    21.00000    0.03097    0.03906 =
         0.06409   -0.01538    0.00576   -0.00741
AFIX 137
H11J  2    0.660532    0.907159    0.425826    21.00000   -1.50000
H11K  2    0.546069    1.021618    0.434844    21.00000   -1.50000
H11L  2    0.586010    0.977406    0.374522    21.00000   -1.50000
AFIX   0
C119  1    0.157993    0.976861    0.390412    21.00000    0.03944    0.02757 =
         0.07678   -0.00854    0.00241    0.00648
AFIX 137
H11M  2    0.198417    0.998229    0.353405    21.00000   -1.50000
H11N  2    0.148323    1.041142    0.413488    21.00000   -1.50000
H11O  2    0.017269    0.940255    0.389666    21.00000   -1.50000
AFIX   0
C120  1    0.269465    0.871775    0.471585    21.00000    0.04231    0.05620 =
         0.04544   -0.01521    0.00861   -0.00102
AFIX 137
H12A  2    0.119552    0.845851    0.473032    21.00000   -1.50000
H12B  2    0.284583    0.935580    0.494812    21.00000   -1.50000
H12C  2    0.367174    0.814931    0.484467    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C201  1    0.781554    0.598147    0.547140   -21.00000    0.03189
AFIX  43
H201  2    0.919136    0.589254    0.530397   -21.00000   -1.20000
AFIX   0
C202  1    0.687710    0.705631    0.550687   -21.00000    0.05119
AFIX  43
H202  2    0.760585    0.765850    0.535305   -21.00000   -1.20000
AFIX   0
C203  1    0.484343    0.719305    0.577643   -21.00000    0.03894
AFIX  43
H203  2    0.417863    0.787916    0.581883   -21.00000   -1.20000
AFIX   0
C204  1    0.385839    0.619838    0.598261   -21.00000    0.03986
AFIX  43
H204  2    0.247454    0.624251    0.615039   -21.00000   -1.20000
AFIX   0
C205  1    0.474299    0.529877    0.594903   -21.00000    0.03435
AFIX  43
H205  2    0.403414    0.470593    0.611728   -21.00000   -1.20000
AFIX   0
C206  1    0.675630    0.508898    0.567491   -21.00000    0.03293
C207  1    0.776372    0.401295    0.563862   -21.00000    0.03909
AFIX  23
H20A  2    0.873880    0.399257    0.531907   -21.00000   -1.20000
H20B  2    0.661745    0.346532    0.558268   -21.00000   -1.20000
AFIX   0
C208  1    0.903854    0.372980    0.614088   -21.00000    0.03171
AFIX  23
H20C  2    0.809790    0.381245    0.646436   -21.00000   -1.20000
H20D  2    1.026602    0.423850    0.617877   -21.00000   -1.20000
AFIX   0
C209  1    0.994463    0.253459    0.612103   -21.00000    0.03063
AFIX  13
H209  2    1.054541    0.238957    0.575046   -21.00000   -1.20000
AFIX   0
C210  1    1.176350    0.244562    0.653815   -21.00000    0.03061
O210  4    1.363167    0.276613    0.642714   -21.00000    0.03612
N211  3    1.115383    0.202807    0.702335   -21.00000    0.03633
AFIX  43  1.0000
H211  2    0.965590    0.172223    0.704034   -21.00000   -1.20000
AFIX   0
C212  1    1.239715    0.197037    0.751771   -21.00000    0.04011
C213  1    1.435787    0.114217    0.743521   -21.00000    0.06008
AFIX 137
H21A  2    1.377896    0.042219    0.735776   -21.00000   -1.50000
H21B  2    1.523519    0.111619    0.776717   -21.00000   -1.50000
H21C  2    1.526060    0.138078    0.713017   -21.00000   -1.50000
AFIX   0
C214  1    1.098788    0.157389    0.796212   -21.00000    0.10278
AFIX  33
H21D  2    0.961350    0.196985    0.795737   -21.00000   -1.50000
H21E  2    1.171160    0.168683    0.831228   -21.00000   -1.50000
H21F  2    1.070571    0.080254    0.791086   -21.00000   -1.50000
AFIX   0
C215  1    1.345442    0.299832    0.764395   -21.00000    0.08098
AFIX 137
H21G  2    1.402927    0.331665    0.730886   -21.00000   -1.50000
H21H  2    1.464382    0.287411    0.790050   -21.00000   -1.50000
H21I  2    1.239752    0.349195    0.780693   -21.00000   -1.50000
AFIX   0
N216  3    0.815963    0.177892    0.622845   -21.00000    0.02687
H216  2    0.666310    0.215341    0.621405   -21.00000   -1.50000
C217  1    0.809408    0.076569    0.590138   -21.00000    0.04031
C218  1    0.634359    0.013350    0.615170   -21.00000    0.05227
AFIX 137
H21J  2    0.680160   -0.011284    0.651255   -21.00000   -1.50000
H21K  2    0.601542   -0.049247    0.592260   -21.00000   -1.50000
H21L  2    0.504647    0.058424    0.618687   -21.00000   -1.50000
AFIX   0
C219  1    0.754128    0.101087    0.535141   -21.00000    0.10691
AFIX 137
H21M  2    0.641061    0.156590    0.534565   -21.00000   -1.50000
H21N  2    0.700638    0.035804    0.517108   -21.00000   -1.50000
H21O  2    0.882732    0.127700    0.515991   -21.00000   -1.50000
AFIX   0
C220  1    1.026091    0.011670    0.597843   -21.00000    0.05714
AFIX 137
H22A  2    1.145993    0.051614    0.581186   -21.00000   -1.50000
H22B  2    1.012642   -0.059102    0.580402   -21.00000   -1.50000
H22C  2    1.054721    0.002039    0.636744   -21.00000   -1.50000
AFIX   0
HKLF 4
 
REM  mp1 in P2(1)2(1)2(1)
REM R1 =  0.0613 for    3304 Fo > 4sig(Fo)  and  0.0615 for all    3324 data
REM    292 parameters refined using      4 restraints
 
END  
     
WGHT      0.0462      1.3264 

REM Highest difference peak  0.207,  deepest hole -0.200,  1-sigma level  0.048
Q1    1   0.8670  0.7160  0.1868  11.00000  0.05    0.21
Q2    1   0.4036  0.7833  0.5958  11.00000  0.05    0.18
Q3    1   0.5482  0.9778  0.4619  11.00000  0.05    0.17
Q4    1   0.2454  0.8345  0.5296  11.00000  0.05    0.17
Q5    1   0.7476  0.0767  0.6646  11.00000  0.05    0.17
Q6    1   0.5682  0.8955  0.1663  11.00000  0.05    0.16
Q7    1   0.4516  0.7380  0.1890  11.00000  0.05    0.16
Q8    1  -0.0381  0.3397  0.3463  11.00000  0.05    0.16
Q9    1   0.6207 -0.0024  0.6445  11.00000  0.05    0.16
Q10   1   0.3201  0.8814  0.3746  11.00000  0.05    0.15
Q11   1   0.2695  0.9440  0.4702  11.00000  0.05    0.15
Q12   1   0.4828  0.0013  0.6740  11.00000  0.05    0.15
Q13   1   0.6861  0.0754  0.6573  11.00000  0.05    0.15
Q14   1   1.5063  0.2311  0.6663  11.00000  0.05    0.15
Q15   1   0.1400  1.0628  0.3912  11.00000  0.05    0.15
Q16   1   0.7323  0.6621  0.2086  11.00000  0.05    0.14
Q17   1   1.2573  0.2494  0.7433  11.00000  0.05    0.14
Q18   1   0.7792  0.5792  0.1875  11.00000  0.05    0.14
Q19   1   0.7635  0.6255  0.2494  11.00000  0.05    0.14
Q20   1   1.2220  0.2442  0.7094  11.00000  0.05    0.14

REM The information below was added by Olex2.
REM
REM R1 = 0.0613 for 3304 Fo > 4sig(Fo) and 0.0615 for all 18352 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.21, deepest hole -0.20
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0615
REM R1_gt = 0.0613
REM wR_ref = 0.1608
REM GOOF = 1.202
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 18352
REM Reflections_gt = 3304
REM Parameters = n/a
REM Hole = 0.21
REM Peak = -0.20
REM Flack = n/a

;
_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.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 953210'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mp2
_audit_creation_date             2013-07-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H23 N2 O, Cl'
_chemical_formula_sum            'C16 H23 Cl N2 O'
_chemical_formula_weight         294.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   4.89752(9)
_cell_length_b                   11.8626(2)
_cell_length_c                   28.4357(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1652.05(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9954
_cell_measurement_theta_min      3.1056
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.203
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   32.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6896   19.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -11.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6896  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -77.00  -44.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6896   19.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   -8.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   30.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   75.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   94.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00   87.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   97.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  112.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00  128.00   1.0000  132.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000    0.0000   30.0000 99
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0259779000
_diffrn_orient_matrix_UB_12      -0.1290322000
_diffrn_orient_matrix_UB_13      0.0043717000
_diffrn_orient_matrix_UB_21      0.0579084000
_diffrn_orient_matrix_UB_22      -0.0123067000
_diffrn_orient_matrix_UB_23      -0.0529821000
_diffrn_orient_matrix_UB_31      0.3081286000
_diffrn_orient_matrix_UB_32      -0.0085150000
_diffrn_orient_matrix_UB_33      0.0103370000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                3148
_reflns_number_total             3358
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.3448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          
;
The hydrogens on N11 and N15 were located in a difference map and 
refined with a DFIX restraint and given thermal parameters 
Uiso 1.5 times the Uequiv of the parent nitrogen atom.
;
_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 N(H) groups, All N(H,H) groups
2. Restrained distances
 N11-H11 = N15-H15A = N15-H15B
 0.9 with sigma of 0.008
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C12(H12A,H12B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C17(H17)
3.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B), C18(H18A,H18B)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.49679(14) 0.73280(5) 0.25810(2) 0.04228(18) Uani 1 1 d . . . . .
C1 C 0.9908(11) 0.1861(3) 0.46182(12) 0.0650(9) Uani 1 1 d . . . . .
H1 H 1.1248 0.2417 0.4686 0.078 Uiso 1 1 calc R U . . .
C2 C 0.9829(13) 0.0880(3) 0.48863(12) 0.0735(12) Uani 1 1 d . . . . .
H2 H 1.1129 0.0766 0.5130 0.088 Uiso 1 1 calc R U . . .
C3 C 0.7902(9) 0.0089(3) 0.48011(14) 0.0651(10) Uani 1 1 d . . . . .
H3 H 0.7815 -0.0575 0.4987 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6110(10) 0.0256(4) 0.4449(2) 0.0952(18) Uani 1 1 d . . . . .
H4 H 0.4778 -0.0304 0.4382 0.114 Uiso 1 1 calc R U . . .
C5 C 0.6189(9) 0.1240(4) 0.41811(18) 0.0816(15) Uani 1 1 d . . . . .
H5 H 0.4881 0.1352 0.3939 0.098 Uiso 1 1 calc R U . . .
C6 C 0.8112(6) 0.2041(2) 0.42623(9) 0.0400(6) Uani 1 1 d . . . . .
C7 C 0.8186(7) 0.3111(2) 0.39749(9) 0.0403(6) Uani 1 1 d . . . . .
H7A H 0.9302 0.3679 0.4142 0.048 Uiso 1 1 calc R U . . .
H7B H 0.6308 0.3413 0.3947 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9360(5) 0.29392(19) 0.34810(9) 0.0337(5) Uani 1 1 d . . . . .
H8A H 1.1321 0.2743 0.3504 0.040 Uiso 1 1 calc R U . . .
H8B H 0.8404 0.2306 0.3325 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9030(5) 0.4004(2) 0.31892(9) 0.0299(5) Uani 1 1 d . . . . .
H9 H 0.7049 0.4207 0.3181 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0613(5) 0.49884(19) 0.34006(9) 0.0306(5) Uani 1 1 d . . . . .
O10 O 1.3094(4) 0.49244(16) 0.34615(7) 0.0393(4) Uani 1 1 d . . . . .
N11 N 0.9095(5) 0.58763(19) 0.35126(10) 0.0405(5) Uani 1 1 d D . . . .
H11 H 0.730(3) 0.578(3) 0.3468(13) 0.061 Uiso 1 1 d D U . . .
C12 C 1.0237(9) 0.6917(2) 0.36949(12) 0.0572(8) Uani 1 1 d . . . . .
H12A H 0.9810 0.7534 0.3472 0.069 Uiso 1 1 calc R U . . .
H12B H 1.2249 0.6841 0.3708 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9242(8) 0.7240(3) 0.41661(12) 0.0556(8) Uani 1 1 d . . . . .
H13 H 0.9931 0.7921 0.4296 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7519(14) 0.6680(4) 0.44165(16) 0.101(2) Uani 1 1 d . . . . .
H14A H 0.6777 0.5995 0.4300 0.121 Uiso 1 1 calc R U . . .
H14B H 0.6992 0.6953 0.4717 0.121 Uiso 1 1 calc R U . . .
N15 N 0.9976(5) 0.38065(15) 0.26959(7) 0.0304(4) Uani 1 1 d D . . . .
H15A H 0.886(6) 0.329(2) 0.2555(11) 0.046 Uiso 1 1 d D U . . .
H15B H 1.160(4) 0.346(3) 0.2671(12) 0.046 Uiso 1 1 d D U . . .
C16 C 1.0081(7) 0.4879(2) 0.24092(9) 0.0420(6) Uani 1 1 d . . . . .
H16A H 0.8331 0.5288 0.2443 0.050 Uiso 1 1 calc R U . . .
H16B H 1.1555 0.5370 0.2531 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0577(8) 0.4642(2) 0.19076(11) 0.0496(8) Uani 1 1 d . . . . .
H17 H 1.2198 0.4255 0.1820 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8852(11) 0.4948(3) 0.15793(14) 0.0726(12) Uani 1 1 d . . . . .
H18A H 0.7223 0.5335 0.1662 0.087 Uiso 1 1 calc R U . . .
H18B H 0.9231 0.4782 0.1259 0.087 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0272(3) 0.0378(3) 0.0619(4) 0.0129(2) -0.0006(3) 0.0005(3)
C1 0.088(3) 0.0508(17) 0.0562(18) -0.0011(14) -0.024(2) 0.008(2)
C2 0.113(4) 0.059(2) 0.0488(17) 0.0054(14) -0.023(3) 0.019(3)
C3 0.073(2) 0.058(2) 0.065(2) 0.0260(17) 0.015(2) 0.0191(19)
C4 0.072(3) 0.075(3) 0.138(5) 0.055(3) -0.026(3) -0.027(2)
C5 0.066(3) 0.071(2) 0.108(3) 0.045(2) -0.038(3) -0.024(2)
C6 0.0400(14) 0.0423(14) 0.0378(13) 0.0034(11) 0.0057(11) 0.0076(12)
C7 0.0461(16) 0.0371(13) 0.0378(13) 0.0002(11) 0.0029(12) 0.0032(12)
C8 0.0367(15) 0.0271(10) 0.0372(12) -0.0008(9) 0.0013(10) 0.0016(9)
C9 0.0244(11) 0.0268(11) 0.0385(12) -0.0010(9) -0.0017(9) 0.0002(9)
C10 0.0294(15) 0.0256(11) 0.0368(12) 0.0003(9) 0.0003(9) 0.0017(8)
O10 0.0275(10) 0.0358(9) 0.0546(11) -0.0022(8) -0.0043(8) -0.0011(7)
N11 0.0355(12) 0.0295(10) 0.0565(14) -0.0067(10) -0.0006(10) 0.0054(9)
C12 0.066(2) 0.0290(12) 0.077(2) -0.0132(12) 0.019(2) -0.0035(15)
C13 0.070(2) 0.0400(14) 0.0570(17) -0.0080(13) -0.0041(15) -0.0054(14)
C14 0.155(6) 0.085(3) 0.063(2) -0.022(2) 0.034(3) -0.046(4)
N15 0.0267(9) 0.0281(9) 0.0363(9) 0.0002(7) -0.0020(10) -0.0018(9)
C16 0.0498(15) 0.0310(11) 0.0451(13) 0.0052(10) -0.0046(17) -0.0071(13)
C17 0.064(2) 0.0394(14) 0.0457(15) 0.0043(12) 0.0037(14) -0.0113(13)
C18 0.114(4) 0.0496(19) 0.0545(19) 0.0087(15) -0.020(2) -0.004(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.391(5) . ?
C1 C6 1.358(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(5) . ?
C6 C7 1.510(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.531(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.526(3) . ?
C9 N15 1.496(3) . ?
C10 O10 1.230(3) . ?
C10 N11 1.328(3) . ?
N11 H11 0.895(11) . ?
N11 C12 1.451(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.476(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.288(6) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
N15 H15A 0.911(10) . ?
N15 H15B 0.900(11) . ?
N15 C16 1.512(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.474(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.310(5) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?

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
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.5(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C7 120.8(3) . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.2(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.5(2) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9 108.5 . . ?
C8 C9 C10 111.5(2) . . ?
C10 C9 H9 108.5 . . ?
N15 C9 C8 110.44(19) . . ?
N15 C9 H9 108.5 . . ?
N15 C9 C10 109.4(2) . . ?
O10 C10 C9 120.7(2) . . ?
O10 C10 N11 124.6(2) . . ?
N11 C10 C9 114.7(2) . . ?
C10 N11 H11 114(3) . . ?
C10 N11 C12 123.0(3) . . ?
C12 N11 H11 123(3) . . ?
N11 C12 H12A 108.6 . . ?
N11 C12 H12B 108.6 . . ?
N11 C12 C13 114.7(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13 117.1 . . ?
C14 C13 C12 125.7(3) . . ?
C14 C13 H13 117.1 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C9 N15 H15A 109(2) . . ?
C9 N15 H15B 115(2) . . ?
C9 N15 C16 112.63(18) . . ?
H15A N15 H15B 101(3) . . ?
C16 N15 H15A 110(2) . . ?
C16 N15 H15B 108(2) . . ?
N15 C16 H16A 109.3 . . ?
N15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 N15 111.5(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?

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
N11 H11 O10 0.895(11) 2.297(17) 3.152(3) 160(3) 1_455
N15 H15A Cl1 0.911(10) 2.231(17) 3.092(2) 157(3) 4_645
N15 H15B Cl1 0.900(11) 2.264(14) 3.135(2) 163(3) 4_745

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 -2 83000.9 972.745 3
0 0 3 -1.29079 22.7475 2
0 0 -3 11.6735 22.0734 3
0 0 4 647.568 73.7581 2
0 0 5 302.781 66.2068 2
0 0 6 10244.1 330.612 2
0 0 7 -56.1553 46.1501 2
0 0 8 35866 762.159 2
0 0 9 37.3477 62.3711 2
0 0 10 384569 4517.67 2
0 0 11 -9.46703 55.4751 2
0 0 12 305108 3852.25 2
0 0 13 -19.2284 61.3449 2
0 0 14 1391.28 190.156 2
0 0 15 59.7916 67.4566 2
0 0 16 566.733 125.519 2
0 0 17 30.1592 78.4572 2
0 0 18 12581.8 632.094 2
0 0 19 62.2412 90.5289 2
0 0 20 11997.6 654.983 2
0 0 21 25.4149 58.1134 2
0 0 22 5760.41 469.647 2
0 0 23 45.7967 45.6162 6
0 0 23 -13.6861 68.6551 2
0 0 24 3714.08 202.882 6
0 0 24 3216.57 346.177 2
0 0 25 -11.008 40.9914 6
0 0 26 8584.06 315.615 6
0 0 27 -7.23729 39.6303 6
0 0 28 793.605 100.269 6
0 0 29 35.1806 38.098 6
0 0 -30 867.533 110.7 10
0 0 -31 40.1503 44.5286 10
0 0 -32 84.132 41.1661 10
0 0 -33 -51.2669 39.1615 10
0 0 -34 309.97 52.5041 10
0 0 -35 -12.3373 19.0162 10
0 1 0 10.8683 14.8182 1
0 1 1 47068.1 617.17 2
0 1 -1 48480.8 641.135 1
0 1 -2 40266.8 600.074 1
0 -1 2 41207.4 567.632 2
0 1 2 40321.2 585.682 2
0 1 3 6546.63 204.474 2
0 -1 3 7080.87 212.239 2
0 1 -4 156547 1954.08 3
0 1 4 158995 1920.79 2
0 1 -5 2228.8 72.5045 4
0 1 -5 1999.42 147.347 3
0 -1 5 2171.4 145.373 2
0 1 5 2009.25 137.204 2
0 1 6 131723 1728.61 2
0 -1 6 131041 1731.74 2
0 1 -6 133693 1414.31 4
0 1 -6 127992 1804.28 3
0 1 -7 192.21 31.4825 4
0 -1 7 231.963 72.6525 2
0 1 -7 203.011 70.8226 3
0 1 7 175.277 63.8935 2
0 1 -8 10436.3 216.464 4
0 -1 8 10431.6 384.297 2
0 1 -8 10007.5 420.028 3
0 1 8 10023.2 382.413 2
0 1 -9 1516.43 176.643 3
0 -1 9 1724.16 166.641 2
0 1 9 1640.8 164.334 2
0 1 10 2545.27 213.402 2
0 -1 10 2812.19 217.174 2
0 1 -10 2261.64 221.515 3
0 -1 11 35687.8 854.137 2
0 1 11 35276.4 881.105 2
0 -1 12 62368.8 1232.67 2
0 1 12 61361.7 1274.71 2
0 -1 13 3508.64 270.822 2
0 1 13 3685.29 294.482 2
0 1 14 7865.5 452.543 2
0 -1 14 7799.19 421.689 2
0 -1 15 6208.76 384.244 2
0 1 15 6351.63 418.201 2
0 1 16 5717.65 413.803 2
0 -1 16 5674.8 385.373 2
0 -1 17 7384.14 452.738 2
0 1 17 7539.38 487.406 2
0 1 18 13886.9 691.798 2
0 -1 18 13583.6 639.679 2
0 -1 19 9253.16 544.121 2
0 1 19 8516.48 557.712 2
0 -1 20 79.7351 83.4267 2
0 1 20 142.529 73.5032 2
0 -1 21 5561.03 440.636 2
0 1 21 5275.18 457.884 2
0 1 22 305.353 94.6463 2
0 -1 22 475.461 145.787 2
0 1 23 1604.48 267.34 2
0 1 23 1658.98 131.586 6
0 -1 23 1588.15 132.047 6
0 -1 24 146.076 49.6572 6
0 1 24 222.312 60.0104 6
0 1 24 200.28 126.913 2
0 -1 25 3192.96 191.976 6
0 1 25 2955.63 178.314 6
0 1 26 2154.59 154.495 6
0 -1 26 2005.94 154.568 6
0 -1 27 12695.2 395.247 6
0 1 27 12957 389.328 6
0 1 28 48.6088 43.0892 6
0 1 -28 60.1224 55.9551 10
0 1 29 385.055 70.1295 6
0 1 -29 324.617 75.8338 10
0 1 -30 535.071 93.805 10
0 1 30 604.863 78.6438 6
0 1 -31 1250.51 123.111 10
0 -1 -32 199.431 57.0624 10
0 1 -32 215.298 59.3445 10
0 -1 -33 2200.81 136.197 10
0 1 -33 2296.55 137.142 10
0 -1 -34 -27.941 27.8545 10
0 1 -34 -13.2485 25.4403 10
0 -1 -35 45.5369 24.2909 10
0 1 -35 35.1887 18.563 10
0 2 0 2076.42 128.096 1
0 2 1 1312.53 104.396 1
0 2 -1 1274.1 102.131 1
0 2 -2 1863.05 127.713 1
0 2 -3 218784 2556.43 1
0 2 3 214899 2509.8 2
0 2 4 4687.46 217.148 2
0 -2 4 4844.07 209.372 2
0 2 -5 44806.9 553.173 4
0 -2 5 43598.6 792.367 2
0 2 5 43414.9 817.108 2
0 2 6 548516 6020.31 2
0 -2 6 545017 5973.24 2
0 2 -6 552208 5577.81 4
0 2 7 2395.08 188.681 2
0 2 -7 2215.92 192.882 3
0 2 -7 2214.98 90.4025 4
0 -2 7 2103.88 172.749 2
0 -2 8 22305.2 600.659 2
0 2 -8 22582.5 367.189 4
0 2 8 23239.3 641.296 2
0 2 -8 21963.6 660.851 3
0 2 -9 23695.5 732.94 3
0 -2 9 24056 650.993 2
0 2 9 24770.7 696.977 2
0 2 -9 23718.4 395.244 4
0 -2 10 162.202 58.9084 2
0 2 -10 212.312 36.0254 4
0 2 -10 229.409 82.9741 3
0 2 10 221.125 86.0619 2
0 2 -11 10004.8 510.099 3
0 2 -11 10311.2 254.481 4
0 -2 11 11447 461.125 2
0 2 11 10915.5 489.882 2
0 -2 12 329.683 85.1038 2
0 2 -12 367.884 114.576 3
0 2 12 277.823 104.898 2
0 -2 13 10687.9 477.61 2
0 2 13 10546.6 524.388 2
0 2 -13 9065.81 520.549 3
0 2 14 4769.3 370.487 2
0 -2 14 5083.71 334.824 2
0 2 15 7003.37 459.942 2
0 -2 15 7123.73 409.807 2
0 2 16 9797.5 562.629 2
0 -2 16 10026.5 504.029 2
0 2 17 10924.4 616.261 2
0 -2 17 11539.6 553.389 2
0 -2 18 12042.3 584.294 2
0 2 18 11109.5 643.9 2
0 -2 19 788.888 154.649 2
0 2 19 665.804 177.648 2
0 2 20 532.193 143.338 2
0 -2 20 814.537 184.31 2
0 2 21 2484.89 325.485 2
0 2 22 1136.04 104.321 6
0 -2 22 1164.28 113.301 6
0 2 22 1007.26 200.96 2
0 2 23 5236.56 476.955 2
0 -2 23 5541.83 252.574 6
0 2 23 5642.14 242.843 6
0 -2 24 2973.08 188.494 6
0 2 24 3030.89 180.815 6
0 2 -25 4181.81 253.012 10
0 -2 25 4552.34 233.12 6
0 2 25 4600.4 225.718 6
0 2 26 599.756 86.5301 6
0 2 -26 389.395 89.024 10
0 2 -27 -33.7424 53.8322 10
0 2 27 -6.61294 43.8024 6
0 2 28 5232.02 229.77 6
0 2 -28 4423.12 251.957 10
0 2 -29 714.444 102.068 10
0 2 29 995.672 103.76 6
0 2 -30 1162.37 122.209 10
0 2 30 1381.74 108.658 6
0 2 -31 37.715 39.5397 10
0 2 -32 976.342 98.4386 10
0 -2 -33 -20.786 34.0279 10
0 2 -33 51.8733 31.5412 10
0 2 -34 262.595 42.9651 10
0 -2 -34 225.435 43.1607 10
0 2 -35 65.1955 19.5066 10
0 -2 -35 38.7244 21.4684 10
0 3 0 23.4846 39.7252 1
0 3 -1 13525.9 416.007 1
0 3 1 13645 423.869 1
0 3 -2 86157.6 1322.28 1
0 3 2 86988.6 1340.62 1
0 3 -3 13553.6 435.279 1
0 3 -4 934.446 121.986 1
0 3 5 14808.5 474.094 2
0 -3 5 15263.2 444.251 2
0 3 -5 15060.1 491.448 1
0 -3 6 10221 379.26 2
0 3 6 10149.5 402.495 2
0 3 -6 10489.2 219.885 4
0 -3 7 45650 923.842 2
0 3 7 45170.7 970.453 2
0 3 -7 45413.4 615.288 4
0 3 -8 20062.5 660.571 3
0 3 -8 20764 361.733 4
0 -3 8 20220 593.169 2
0 3 8 20253.3 643.745 2
0 3 -9 58453.3 777.394 4
0 -3 9 57848.8 1125.37 2
0 3 9 59017.7 1232.18 2
0 3 -9 57944.5 1258.62 3
0 3 10 36933.4 966.253 2
0 3 -10 36619.2 561.98 4
0 3 -10 36374.3 993.486 3
0 -3 10 35115.7 865.008 2
0 3 -11 180.595 37.8897 4
0 3 11 241.612 90.4767 2
0 -3 11 79.594 60.5372 2
0 3 -11 169.286 97.9584 3
0 -3 12 -30.6202 54.0208 2
0 3 12 35.1321 76.3139 2
0 3 -12 43.5684 26.787 4
0 3 -12 111.221 76.5557 3
0 3 13 14152.5 641.23 2
0 -3 13 14059.9 557.072 2
0 3 -13 13361.7 328.015 4
0 3 -13 13496 659.117 3
0 -3 14 90.2734 64.8834 2
0 3 -14 17.6966 82.0449 3
0 3 14 -69.9035 84.5682 2
0 -3 15 12873.7 549.618 2
0 3 -15 11035.4 626.01 3
0 3 15 11933.9 629.56 2
0 -3 16 10253.8 500.432 2
0 3 16 10054.2 593.561 2
0 3 17 33306 1150.42 2
0 -3 17 38085.8 1027.24 2
0 3 18 16529.8 810.215 2
0 3 19 27599.6 1078.96 2
0 3 20 2936.44 353.988 2
0 3 21 4459.45 442.971 2
0 -3 21 4476.21 224.138 6
0 3 -21 4589.69 246.736 10
0 3 22 19825.3 947.904 2
0 3 22 19758.3 473.91 6
0 3 -22 19006.4 538.546 10
0 3 -23 276.113 69.5048 10
0 3 23 200.15 54.7478 6
0 3 24 713.733 91.9777 6
0 3 -24 438.602 87.3598 10
0 3 -25 1142 131.075 10
0 3 25 1217.01 114.928 6
0 3 26 137.755 45.5184 6
0 3 -26 248.51 72.8115 10
0 3 27 8120.16 289.324 6
0 3 -27 7185.25 322.567 10
0 3 28 2482.72 154.994 6
0 3 -28 2065.05 171.566 10
0 3 -29 394.05 77.0859 10
0 3 29 451.473 66.8029 6
0 3 -30 107.232 47.1743 10
0 3 -31 2152.19 148.508 10
0 3 -32 1407.27 110.722 10
0 -3 -33 243.576 49.2226 10
0 3 -33 137.67 38.7538 10
0 -3 -34 -29.4295 24.5164 10
0 3 -34 7.7538 21.7748 10
0 4 0 291728 3599.09 1
0 4 -1 40489.4 896.628 1
0 4 1 40442.2 905.839 1
0 4 -2 65060.7 1214.63 1
0 4 2 66229.2 1239.76 1
0 4 -3 1815.12 180.141 1
0 4 3 1804.31 184.772 1
0 4 -4 4873.78 298.003 1
0 4 4 4840.62 306.384 1
0 4 -5 59563.7 1201.4 1
0 -4 5 60959.5 1094.23 2
0 -4 6 120.459 57.089 2
0 -4 7 1509.7 161.068 2
0 4 -7 1524.99 88.3387 4
0 -4 8 24299.1 687.273 2
0 4 8 23888 751.295 2
0 4 -8 24065.2 420.52 4
0 4 -9 4928.56 171.888 4
0 -4 9 4712.02 297.366 2
0 4 9 4875.73 341.086 2
0 4 -10 132274 1570.72 4
0 4 10 132389 2235.39 2
0 4 -10 130064 2251.3 3
0 -4 10 133050 2041.04 2
0 -4 11 5256.4 328.559 2
0 4 -11 5249.99 188.808 4
0 4 -11 5393.61 399.642 3
0 4 11 5014.95 372.573 2
0 4 -12 53798.5 793.701 4
0 4 12 52195.4 1335.7 2
0 4 -12 51489.6 1363.87 3
0 -4 12 53485.4 1163.25 2
0 4 -13 296.413 118.683 3
0 4 13 280.963 104.543 2
0 -4 13 254.135 81.8495 2
0 4 -13 216.053 46.4798 4
0 -4 14 5378.26 349.027 2
0 4 -14 5137.04 204.781 4
0 4 -14 4760.03 416.004 3
0 4 14 4963.91 410.89 2
0 4 -15 24374.8 979.717 3
0 4 15 24673.5 960.163 2
0 4 16 582.948 166.566 2
0 4 -16 460.869 145.334 3
0 4 -17 19721.4 903.624 3
0 4 17 20948 926.69 2
0 4 18 8074.1 576.241 2
0 4 19 36.3998 100.443 2
0 4 -20 13670.7 433.787 10
0 4 -21 12632.9 425.182 10
0 4 21 13046.6 373.116 6
0 4 22 26384.6 564.428 6
0 4 -22 24505.1 627.699 10
0 4 23 5145.32 234.146 6
0 4 -23 4897.74 266.448 10
0 4 24 2706.1 169.114 6
0 4 -24 2369.13 187.081 10
0 4 25 -33.7782 43.173 6
0 4 -25 50.076 45.3669 10
0 4 -26 263.718 67.8209 10
0 4 26 348.45 65.3396 6
0 4 -27 7.55254 41.6917 10
0 4 27 88.2775 43.8212 6
0 4 -28 1035.35 120.777 10
0 4 -29 14.6404 37.1963 10
0 4 -30 224.344 58.2463 10
0 4 -31 21.457 31.3826 10
0 4 -32 713.744 75.3133 10
0 4 -33 13.6235 25.7549 10
0 -4 -34 380.017 46.073 10
0 4 -34 405.622 39.9821 10
0 5 0 39.8828 67.1549 1
0 5 1 1386.43 177.07 1
0 5 -1 1451.99 184.461 1
0 5 2 6719.35 394.709 1
0 5 -2 6873.96 392.908 1
0 5 3 23856.5 776.797 1
0 5 -3 24439.3 768.113 1
0 5 4 183.955 75.2138 1
0 5 -4 172.343 90.7881 1
0 5 5 219.008 92.6184 1
0 5 -5 309.017 104.569 1
0 -5 6 99081.5 1640.89 2
0 5 -6 96087 1790.83 1
0 5 6 96629.9 1847.01 1
0 5 7 33399.1 1007.57 1
0 -5 7 35149.2 874.542 2
0 5 -8 157.015 38.0816 4
0 -5 8 93.0571 69.7398 2
0 -5 9 27214 773.757 2
0 5 -9 25336.1 474.063 4
0 -5 10 122.803 58.2568 2
0 5 -10 46.6074 73.9195 3
0 5 -10 92.6496 33.0435 4
0 5 -11 1232.45 199.527 3
0 5 -11 1333.9 100.2 4
0 5 -12 179.903 75.5902 3
0 5 -12 199.926 46.2682 4
0 5 -13 14047.4 356.031 4
0 5 -13 13377.8 699.661 3
0 5 -14 3676.5 380.486 3
0 5 -14 3973.3 187.056 4
0 5 -15 17181.5 844.35 3
0 5 -15 19238.4 444.41 4
0 5 -16 1331.54 235.093 3
0 5 -17 1010.43 217.085 3
0 5 -18 8159.53 594.656 3
0 5 -19 21504.8 555.16 10
0 5 -20 3497.66 216.767 10
0 5 20 3688.13 191.883 6
0 5 21 12367.6 368.834 6
0 5 -21 11798.7 411.627 10
0 5 22 2285.48 152.268 6
0 5 -22 1975.37 169.067 10
0 5 -23 3709.46 229.89 10
0 5 23 4195.69 209.41 6
0 5 24 47.9208 40.4749 6
0 5 -24 35.3917 49.9101 10
0 5 -25 6070.03 292.191 10
0 5 25 7092.56 266.971 6
0 5 -26 3695.53 222.96 10
0 5 -27 87.1248 46.4478 10
0 5 -28 348.243 67.9328 10
0 5 -29 1546.03 127.854 10
0 5 -30 25.089 35.4874 10
0 5 -31 219.01 46.0412 10
0 5 -32 -33.6032 26.3302 10
0 5 -33 159.299 30.4334 10
0 6 0 10069.3 529.322 1
0 6 -1 13417.6 615.626 1
0 6 1 13315.9 615.144 1
0 6 -2 23160.8 825.921 1
0 6 2 22914.9 821.738 1
0 6 3 8414.13 498.419 1
0 6 -3 8295.4 486.12 1
0 6 4 33893.5 1049.8 1
0 6 -4 34096.9 1023 1
0 6 -5 86155.2 1785.06 1
0 6 5 88284.4 1857.14 1
0 -6 6 6713.87 379.582 2
0 6 6 6036.48 445.401 1
0 6 -6 5971.34 421.136 1
0 6 7 9040.16 552.009 1
0 6 8 8693.48 553.337 1
0 6 -8 8832.02 267.567 4
0 6 -9 10654.4 301.496 4
0 6 9 11053.6 635.661 1
0 6 -10 6687.48 236.694 4
0 6 10 6017.31 479.607 1
0 6 -11 4969.58 417.478 3
0 6 -11 5087.39 207.798 4
0 6 11 5069.3 445.172 1
0 6 12 6788.39 526.042 1
0 6 -12 7250.7 254.278 4
0 6 -12 6796.98 503.441 3
0 6 -13 770.533 175.902 3
0 6 -13 774.571 83.3725 4
0 6 -14 1031.34 96.9235 4
0 6 -14 768.492 181.914 3
0 6 -15 7118.8 262.992 4
0 6 -15 6434.27 522.514 3
0 6 -16 11488.2 343.312 4
0 6 -16 9574.38 658.12 3
0 6 -17 6328 527.171 3
0 6 -17 7436.44 306.043 10
0 6 -18 5705.93 497.677 3
0 6 -18 5517.31 264.319 10
0 6 19 1616.42 131.822 6
0 6 -19 1377.22 138.408 10
0 6 20 257.651 64.235 6
0 6 -20 209.691 70.0801 10
0 6 -21 6180.39 292.839 10
0 6 21 7031.62 275.085 6
0 6 -22 6728.94 308.66 10
0 6 22 8015.47 291.888 6
0 6 23 985.299 102.014 6
0 6 -23 818.497 108.429 10
0 6 -24 2.55848 45.6929 10
0 6 -25 1968.49 159.754 10
0 6 -26 186.241 59.4396 10
0 6 -27 215.705 56.2033 10
0 6 -28 957.01 102.093 10
0 6 -29 24.9609 37.158 10
0 6 -30 524.179 66.3644 10
0 6 -31 974.119 77.0367 10
0 6 -32 758.594 56.9022 10
0 7 0 9.39453 64.4274 1
0 7 -1 1038.39 190.985 1
0 7 1 983.672 187.865 1
0 7 2 9449.77 579.114 1
0 7 -2 10002.5 589.573 1
0 7 -3 1688.65 240.953 1
0 7 3 1531.59 245.593 1
0 7 4 -16.2956 63.9704 1
0 7 -4 58.9954 63.5832 1
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5 6 3 2327.18 150.053 5
5 6 3 2462.21 133.482 9
5 6 4 967.32 99.1865 5
5 6 4 977.73 89.7401 9
5 6 5 4903.82 211.138 5
5 6 5 4573.49 192.559 9
5 6 6 1496.43 113.227 9
5 6 7 2506.31 144.137 9
5 6 8 734.581 81.2252 9
5 6 9 1327.76 103.906 9
5 6 10 78.8106 41.1851 9
5 6 11 925.981 85.1307 9
5 6 12 1607.5 107.696 9
5 6 13 1602.87 101.201 9
5 6 14 2643.52 122.103 9
5 6 15 2464.54 108.003 9
5 7 -9 102.186 27.7836 5
5 7 -8 562.772 54.7509 5
5 7 -7 601.22 60.8354 5
5 7 -6 408.535 56.8917 5
5 7 -5 393.665 57.8811 5
5 7 -4 749.627 77.558 5
5 7 -3 196.948 46.4262 5
5 7 -2 112.728 45.5679 5
5 7 -1 19.9443 34.0232 5
5 7 0 668.469 78.111 5
5 7 1 83.9152 42.6446 5
5 7 2 39.9727 35.251 5
5 7 3 256.232 55.6782 5
5 7 4 869.748 84.3975 5
5 7 4 664.441 60.7389 9
5 7 5 265.866 45.3152 9
5 7 6 508.878 56.8728 9
5 7 7 553.462 61.9003 9
5 7 8 537.54 60.7472 9
5 7 9 264.582 46.0387 9
5 7 10 2428.15 115.565 9
5 7 11 360.823 48.9194 9
5 7 12 4592.92 147.17 9
5 8 -7 141.805 27.5639 5
5 8 -6 1815.86 89.0787 5
5 8 -5 13.4686 22.3256 5
5 8 -4 1171.76 79.6165 5
5 8 -3 -50.5957 32.0022 5
5 8 -2 1270.31 87.1323 5
5 8 -1 1468.34 93.8917 5
5 8 0 2077.7 111.485 5
5 8 1 1507.41 95.2527 5
5 8 2 1371.81 90.5403 5

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL mp2 in P2(1)2(1)2(1) #19
CELL 1.54184 4.897517 11.862643 28.435746 90 90 90
ZERR 4 0.00009 0.000212 0.000621 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
 
SFAC C H Cl N O
UNIT 64 92 4 8 4
EQIV $1 -1+X,+Y,+Z
EQIV $2 1-X,-0.5+Y,0.5-Z
EQIV $3 2-X,-0.5+Y,0.5-Z
DFIX 0.9 0.008 N11 H11 N15 H15a N15 H15b
 
L.S. 4
PLAN  20
TEMP -123
HTAB N11 O10_$1
HTAB N15 Cl1_$2
HTAB N15 Cl1_$3
REM P2(1)2(1)2(1) (#19 in standard setting)
REM reset to P212121 #19
BOND $H
HTAB
REM colourless block 0.08 0.08 0.40
fmap 2
acta
REM <HKL>/Users/guy/Desktop/XrayWork/Fox/mp2/mp2.hkl</HKL>
 
WGHT    0.049900    0.344800
FVAR       5.12049
CL1   3    0.496789    0.732796    0.258101    11.00000    0.02716    0.03781 =
         0.06186    0.01294   -0.00060    0.00046
C1    1    0.990791    0.186080    0.461822    11.00000    0.08796    0.05078 =
         0.05625   -0.00106   -0.02388    0.00767
AFIX  43
H1    2    1.124820    0.241668    0.468568    11.00000   -1.20000
AFIX   0
C2    1    0.982872    0.088031    0.488634    11.00000    0.11311    0.05862 =
         0.04884    0.00540   -0.02257    0.01892
AFIX  43
H2    2    1.112929    0.076635    0.512961    11.00000   -1.20000
AFIX   0
C3    1    0.790243    0.008908    0.480112    11.00000    0.07293    0.05770 =
         0.06469    0.02600    0.01530    0.01908
AFIX  43
H3    2    0.781525   -0.057495    0.498727    11.00000   -1.20000
AFIX   0
C4    1    0.611048    0.025557    0.444887    11.00000    0.07221    0.07543 =
         0.13785    0.05507   -0.02614   -0.02677
AFIX  43
H4    2    0.477769   -0.030375    0.438196    11.00000   -1.20000
AFIX   0
C5    1    0.618904    0.123994    0.418115    11.00000    0.06591    0.07082 =
         0.10816    0.04473   -0.03814   -0.02379
AFIX  43
H5    2    0.488050    0.135150    0.393896    11.00000   -1.20000
AFIX   0
C6    1    0.811229    0.204080    0.426232    11.00000    0.03997    0.04232 =
         0.03783    0.00336    0.00575    0.00756
C7    1    0.818590    0.311098    0.397487    11.00000    0.04608    0.03705 =
         0.03785    0.00022    0.00292    0.00317
AFIX  23
H7A   2    0.930243    0.367892    0.414248    11.00000   -1.20000
H7B   2    0.630815    0.341287    0.394736    11.00000   -1.20000
AFIX   0
C8    1    0.936047    0.293918    0.348097    11.00000    0.03674    0.02710 =
         0.03716   -0.00082    0.00132    0.00165
AFIX  23
H8A   2    1.132084    0.274330    0.350409    11.00000   -1.20000
H8B   2    0.840404    0.230643    0.332477    11.00000   -1.20000
AFIX   0
C9    1    0.902986    0.400354    0.318920    11.00000    0.02443    0.02683 =
         0.03855   -0.00104   -0.00168    0.00015
AFIX  13
H9    2    0.704916    0.420739    0.318111    11.00000   -1.20000
AFIX   0
C10   1    1.061294    0.498838    0.340062    11.00000    0.02940    0.02562 =
         0.03679    0.00034    0.00026    0.00168
O10   5    1.309449    0.492435    0.346147    11.00000    0.02750    0.03577 =
         0.05459   -0.00225   -0.00428   -0.00113
N11   4    0.909497    0.587626    0.351262    11.00000    0.03546    0.02950 =
         0.05653   -0.00669   -0.00061    0.00545
H11   2    0.730198    0.577907    0.346754    11.00000   -1.50000
C12   1    1.023744    0.691722    0.369495    11.00000    0.06592    0.02897 =
         0.07669   -0.01321    0.01858   -0.00349
AFIX  23
H12A  2    0.981032    0.753402    0.347226    11.00000   -1.20000
H12B  2    1.224896    0.684072    0.370786    11.00000   -1.20000
AFIX   0
C13   1    0.924162    0.724016    0.416608    11.00000    0.06989    0.03997 =
         0.05695   -0.00803   -0.00414   -0.00544
AFIX  43
H13   2    0.993138    0.792075    0.429603    11.00000   -1.20000
AFIX   0
C14   1    0.751920    0.668007    0.441651    11.00000    0.15489    0.08497 =
         0.06329   -0.02157    0.03426   -0.04650
AFIX  93
H14A  2    0.677660    0.599456    0.430043    11.00000   -1.20000
H14B  2    0.699184    0.695261    0.471724    11.00000   -1.20000
AFIX   0
N15   4    0.997637    0.380650    0.269591    11.00000    0.02667    0.02810 =
         0.03630    0.00021   -0.00202   -0.00176
H15A  2    0.886303    0.329264    0.255478    11.00000   -1.50000
H15B  2    1.159956    0.345534    0.267077    11.00000   -1.50000
C16   1    1.008132    0.487881    0.240922    11.00000    0.04981    0.03098 =
         0.04513    0.00518   -0.00459   -0.00712
AFIX  23
H16A  2    0.833115    0.528838    0.244322    11.00000   -1.20000
H16B  2    1.155517    0.536960    0.253110    11.00000   -1.20000
AFIX   0
C17   1    1.057729    0.464165    0.190763    11.00000    0.06381    0.03944 =
         0.04568    0.00429    0.00369   -0.01131
AFIX  43
H17   2    1.219756    0.425512    0.181967    11.00000   -1.20000
AFIX   0
C18   1    0.885226    0.494752    0.157926    11.00000    0.11373    0.04958 =
         0.05452    0.00866   -0.02023   -0.00385
AFIX  93
H18A  2    0.722281    0.533469    0.166152    11.00000   -1.20000
H18B  2    0.923116    0.478208    0.125896    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM  mp2 in P2(1)2(1)2(1) #19
REM R1 =  0.0389 for    3148 Fo > 4sig(Fo)  and  0.0421 for all    3358 data
REM    190 parameters refined using      3 restraints
 
END  
     
WGHT      0.0499      0.3448 

REM Instructions for potential hydrogen bonds
HTAB C9 O10_$1
HTAB N11 O10_$1
HTAB N15 Cl1_$2
HTAB N15 Cl1_$3
HTAB C16 Cl1
EQIV $4 x+1, y, z
HTAB C16 Cl1_$4

REM Highest difference peak  0.288,  deepest hole -0.311,  1-sigma level  0.038
Q1    1   0.4894  0.7368  0.2283  11.00000  0.05    0.29
Q2    1   0.4912  0.7864  0.2748  11.00000  0.05    0.26
Q3    1   0.4971  0.7356  0.3032  11.00000  0.05    0.21
Q4    1   0.8335  0.5187  0.2204  11.00000  0.05    0.19
Q5    1   0.5706 -0.0151  0.4189  11.00000  0.05    0.18
Q6    1   1.0863  0.4894  0.1525  11.00000  0.05    0.16
Q7    1   0.8554  0.2997  0.3710  11.00000  0.05    0.15
Q8    1   0.5853  0.1022  0.3863  11.00000  0.05    0.15
Q9    1   0.8447  0.1755  0.4704  11.00000  0.05    0.14
Q10   1   1.0073  0.4537  0.2184  11.00000  0.05    0.14
Q11   1   0.6773  0.7171  0.4239  11.00000  0.05    0.14
Q12   1   0.9550  0.3532  0.3349  11.00000  0.05    0.14
Q13   1   0.4893  0.6395  0.2316  11.00000  0.05    0.14
Q14   1   0.9912  0.4462  0.3270  11.00000  0.05    0.13
Q15   1   0.6221  0.1059  0.3649  11.00000  0.05    0.13
Q16   1   0.7151  0.5314  0.1844  11.00000  0.05    0.13
Q17   1   0.5221  0.0379  0.4554  11.00000  0.05    0.13
Q18   1   0.8570  0.6528  0.4838  11.00000  0.05    0.13
Q19   1   0.6038 -0.0967  0.4194  11.00000  0.05    0.12
Q20   1   0.9775  0.6044  0.2846  11.00000  0.05    0.12

REM The information below was added by Olex2.
REM
REM R1 = 0.0389 for 3148 Fo > 4sig(Fo) and 0.0421 for all 5748 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.29, deepest hole -0.31
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0421
REM R1_gt = 0.0389
REM wR_ref = 0.1033
REM GOOF = 1.051
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 5748
REM Reflections_gt = 3148
REM Parameters = n/a
REM Hole = 0.29
REM Peak = -0.31
REM Flack = n/a

;
_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.
;
_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 953211'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mp3
_audit_creation_date             2013-07-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H24 Cl2 N2 O'
_chemical_formula_sum            'C24 H24 Cl2 N2 O'
_chemical_formula_weight         427.35
_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'
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'
Cl Cl 0.3639 0.7018 '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 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.83139(7)
_cell_length_b                   12.10798(10)
_cell_length_c                   18.33461(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.0265(7)
_cell_angle_gamma                90
_cell_volume                     2174.13(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.7989
_cell_measurement_theta_min      3.6475
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.021
_diffrn_reflns_theta_min         4.381
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   49.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6532    0.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   35.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6532   38.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   35.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6532   38.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00    7.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6532   38.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   89.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6532 -125.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   76.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6532   77.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega  -54.00  -28.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -53.00    7.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -23.00    3.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   76.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000 -111.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00  129.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -77.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   88.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   78.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -45.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   88.00  178.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000   45.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 15 omega   68.00  169.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000   15.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   63.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000 -113.0000   32.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   79.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -45.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00  109.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -94.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   86.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -30.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   76.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -45.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   93.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   90.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 23 omega   75.00  108.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -94.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   71.00  131.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000  -77.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  115.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000 -111.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  112.00   1.0000   52.0000
omega____ theta____ kappa____ phi______ frames
    -      115.0000 -113.0000   32.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0133745000
_diffrn_orient_matrix_UB_12      -0.0246083000
_diffrn_orient_matrix_UB_13      0.0815016000
_diffrn_orient_matrix_UB_21      0.0321462000
_diffrn_orient_matrix_UB_22      -0.1225843000
_diffrn_orient_matrix_UB_23      -0.0130317000
_diffrn_orient_matrix_UB_31      0.1533967000
_diffrn_orient_matrix_UB_32      0.0235041000
_diffrn_orient_matrix_UB_33      0.0174785000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                8712
_reflns_number_total             8992
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 3940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).

From Shelxl 2013-4
Flack x =   0.022(14) by hole-in-one fit to all intensities
            0.023(10) from 3940 selected quotients (Parsons' method)
From Olex 2 
Hooft y parameter 0.025(4)
;
_refine_ls_abs_structure_Flack   0.023(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.021
_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/[\s^2^(Fo^2^)+(0.0871P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          
;
 The NHs of both the amines and the amides were located in a 
difference map and their positions were allowed to refine freely 
but give thermal parameters Uiso equivalent to the 1.5 times the 
Uequiv of the parent nitrogen (except H119 which was refined 
with a DFIX restraint).
;
_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 N(H) groups
2. Restrained distances
 N119-H119
 0.98 with sigma of 0.02
3. Same fragment restrains
{N119, N219}
as
{Cl1, Cl2}
4.a Ternary CH refined with riding coordinates:
 C109(H109), C209(H209)
4.b Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C112(H11A,H11B), C120(H12A,H12B), C207(H20A,
 H20B), C208(H20C,H20D), C212(H21A,H21B), C220(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C114(H114),
 C115(H115), C117(H117), C118(H118), C122(H122), C123(H123), C125(H125),
 C126(H126), C201(H201), C202(H202), C203(H203), C204(H204), C205(H205),
 C214(H214), C215(H215), C217(H217), C218(H218), C222(H222), C223(H223),
 C225(H225), C226(H226)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.05064(12) 1.15989(9) 0.17825(9) 0.0743(4) Uani 1 1 d . . . . .
Cl2 Cl 0.43594(9) 0.21966(8) -0.13434(4) 0.0432(2) Uani 1 1 d . . . . .
Cl3 Cl 0.51892(10) 1.15167(8) 0.19346(8) 0.0630(3) Uani 1 1 d . . . . .
Cl4 Cl 0.96597(12) 0.20006(8) -0.12202(5) 0.0521(2) Uani 1 1 d . . . . .
C101 C 0.4509(3) 0.1795(3) 0.4223(2) 0.0416(8) Uani 1 1 d . . . . .
H101 H 0.5175 0.1906 0.3884 0.050 Uiso 1 1 calc R U . . .
C102 C 0.4846(4) 0.1180(4) 0.4851(2) 0.0516(10) Uani 1 1 d . . . . .
H102 H 0.5740 0.0884 0.4943 0.062 Uiso 1 1 calc R U . . .
C103 C 0.3879(4) 0.0998(4) 0.5345(2) 0.0499(9) Uani 1 1 d . . . . .
H103 H 0.4098 0.0567 0.5772 0.060 Uiso 1 1 calc R U . . .
C104 C 0.2596(4) 0.1450(4) 0.5208(2) 0.0490(9) Uani 1 1 d . . . . .
H104 H 0.1927 0.1326 0.5542 0.059 Uiso 1 1 calc R U . . .
C105 C 0.2270(3) 0.2087(3) 0.45863(18) 0.0391(7) Uani 1 1 d . . . . .
H105 H 0.1391 0.2413 0.4508 0.047 Uiso 1 1 calc R U . . .
C106 C 0.3222(3) 0.2249(3) 0.40785(16) 0.0307(6) Uani 1 1 d . . . . .
C107 C 0.2863(4) 0.2915(3) 0.33877(18) 0.0349(7) Uani 1 1 d . . . . .
H10A H 0.1865 0.3041 0.3329 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3113 0.2487 0.2959 0.042 Uiso 1 1 calc R U . . .
C108 C 0.3595(3) 0.4028(3) 0.34030(16) 0.0287(6) Uani 1 1 d . . . . .
H10C H 0.4593 0.3902 0.3468 0.034 Uiso 1 1 calc R U . . .
H10D H 0.3337 0.4460 0.3828 0.034 Uiso 1 1 calc R U . . .
C109 C 0.3247(3) 0.4700(2) 0.26992(16) 0.0259(6) Uani 1 1 d . . . . .
H109 H 0.2235 0.4803 0.2630 0.031 Uiso 1 1 calc R U . . .
C110 C 0.3916(3) 0.5835(3) 0.28137(15) 0.0250(5) Uani 1 1 d . . . . .
O110 O 0.5161(2) 0.5946(2) 0.27958(12) 0.0316(5) Uani 1 1 d . . . . .
N111 N 0.3082(3) 0.6656(2) 0.29608(16) 0.0331(6) Uani 1 1 d . . . . .
H111 H 0.223(5) 0.648(5) 0.297(3) 0.050 Uiso 1 1 d . U . . .
C112 C 0.3600(4) 0.7746(3) 0.3185(2) 0.0407(8) Uani 1 1 d . . . . .
H11A H 0.4555 0.7812 0.3059 0.049 Uiso 1 1 calc R U . . .
H11B H 0.3604 0.7810 0.3723 0.049 Uiso 1 1 calc R U . . .
C113 C 0.2781(3) 0.8681(3) 0.2834(2) 0.0348(7) Uani 1 1 d . . . . .
C114 C 0.2698(4) 0.8836(3) 0.2081(2) 0.0437(8) Uani 1 1 d . . . . .
H114 H 0.3115 0.8314 0.1784 0.052 Uiso 1 1 calc R U . . .
C115 C 0.2023(4) 0.9733(4) 0.1752(2) 0.0497(9) Uani 1 1 d . . . . .
H115 H 0.1987 0.9835 0.1237 0.060 Uiso 1 1 calc R U . . .
C116 C 0.1402(4) 1.0476(3) 0.2188(3) 0.0469(9) Uani 1 1 d . . . . .
C117 C 0.1472(4) 1.0350(3) 0.2936(2) 0.0448(8) Uani 1 1 d . . . . .
H117 H 0.1048 1.0872 0.3229 0.054 Uiso 1 1 calc R U . . .
C118 C 0.2160(4) 0.9461(3) 0.3255(2) 0.0388(7) Uani 1 1 d . . . . .
H118 H 0.2214 0.9376 0.3772 0.047 Uiso 1 1 calc R U . . .
N119 N 0.3687(3) 0.4121(2) 0.20609(14) 0.0288(5) Uani 1 1 d D . . . .
H119 H 0.465(3) 0.414(4) 0.214(2) 0.043 Uiso 1 1 d D U . . .
N219 N 0.8539(3) 0.4090(2) 0.20391(15) 0.0335(6) Uani 1 1 d . . . . .
H219 H 0.951(5) 0.414(4) 0.203(3) 0.050 Uiso 1 1 d . U . . .
C120 C 0.3238(4) 0.4700(3) 0.13795(18) 0.0374(7) Uani 1 1 d . . . . .
H12A H 0.3682 0.5434 0.1379 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2239 0.4817 0.1355 0.045 Uiso 1 1 calc R U . . .
C121 C 0.3586(4) 0.4059(3) 0.07152(17) 0.0335(7) Uani 1 1 d . . . . .
C122 C 0.3151(4) 0.2973(3) 0.06149(19) 0.0391(7) Uani 1 1 d . . . . .
H122 H 0.2678 0.2625 0.0982 0.047 Uiso 1 1 calc R U . . .
C123 C 0.3395(4) 0.2389(3) -0.00117(19) 0.0387(7) Uani 1 1 d . . . . .
H123 H 0.3096 0.1646 -0.0076 0.046 Uiso 1 1 calc R U . . .
C124 C 0.4087(4) 0.2914(3) -0.05431(17) 0.0352(7) Uani 1 1 d . . . . .
C125 C 0.4541(4) 0.3983(3) -0.04563(18) 0.0385(7) Uani 1 1 d . . . . .
H125 H 0.5018 0.4329 -0.0823 0.046 Uiso 1 1 calc R U . . .
C126 C 0.4290(4) 0.4550(3) 0.01767(19) 0.0385(7) Uani 1 1 d . . . . .
H126 H 0.4607 0.5288 0.0242 0.046 Uiso 1 1 calc R U . . .
C201 C 0.8268(4) 0.2680(3) 0.47809(18) 0.0387(7) Uani 1 1 d . . . . .
H201 H 0.8051 0.3435 0.4850 0.046 Uiso 1 1 calc R U . . .
C202 C 0.8627(4) 0.2015(4) 0.53770(19) 0.0459(8) Uani 1 1 d . . . . .
H202 H 0.8661 0.2322 0.5855 0.055 Uiso 1 1 calc R U . . .
C203 C 0.8940(4) 0.0904(4) 0.5293(2) 0.0497(9) Uani 1 1 d . . . . .
H203 H 0.9163 0.0448 0.5708 0.060 Uiso 1 1 calc R U . . .
C204 C 0.8920(4) 0.0486(3) 0.4602(2) 0.0482(9) Uani 1 1 d . . . . .
H204 H 0.9151 -0.0268 0.4539 0.058 Uiso 1 1 calc R U . . .
C205 C 0.8571(3) 0.1135(3) 0.3988(2) 0.0372(7) Uani 1 1 d . . . . .
H205 H 0.8570 0.0823 0.3512 0.045 Uiso 1 1 calc R U . . .
C206 C 0.8224(3) 0.2235(3) 0.40695(17) 0.0322(6) Uani 1 1 d . . . . .
C207 C 0.7812(4) 0.2939(3) 0.34062(19) 0.0384(7) Uani 1 1 d . . . . .
H20A H 0.6830 0.3122 0.3404 0.046 Uiso 1 1 calc R U . . .
H20B H 0.7933 0.2504 0.2959 0.046 Uiso 1 1 calc R U . . .
C208 C 0.8621(3) 0.4008(3) 0.33776(17) 0.0302(6) Uani 1 1 d . . . . .
H20C H 0.9606 0.3829 0.3394 0.036 Uiso 1 1 calc R U . . .
H20D H 0.8476 0.4457 0.3815 0.036 Uiso 1 1 calc R U . . .
C209 C 0.8217(3) 0.4694(3) 0.26871(17) 0.0285(6) Uani 1 1 d . . . . .
H209 H 0.7209 0.4824 0.2655 0.034 Uiso 1 1 calc R U . . .
C210 C 0.8943(3) 0.5810(3) 0.27835(15) 0.0265(6) Uani 1 1 d . . . . .
O210 O 1.0197(2) 0.5868(2) 0.27783(14) 0.0369(5) Uani 1 1 d . . . . .
N211 N 0.8168(3) 0.6681(2) 0.29005(15) 0.0312(5) Uani 1 1 d . . . . .
H211 H 0.728(5) 0.665(4) 0.296(3) 0.047 Uiso 1 1 d . U . . .
C212 C 0.8761(4) 0.7765(3) 0.3079(2) 0.0433(8) Uani 1 1 d . . . . .
H21A H 0.9653 0.7822 0.2870 0.052 Uiso 1 1 calc R U . . .
H21B H 0.8928 0.7833 0.3617 0.052 Uiso 1 1 calc R U . . .
C213 C 0.7863(3) 0.8698(3) 0.27932(19) 0.0334(6) Uani 1 1 d . . . . .
C214 C 0.6751(3) 0.9022(3) 0.3157(2) 0.0367(7) Uani 1 1 d . . . . .
H214 H 0.6557 0.8651 0.3592 0.044 Uiso 1 1 calc R U . . .
C215 C 0.5917(3) 0.9885(3) 0.2891(2) 0.0398(7) Uani 1 1 d . . . . .
H215 H 0.5149 1.0099 0.3138 0.048 Uiso 1 1 calc R U . . .
C216 C 0.6221(3) 1.0425(3) 0.2266(2) 0.0392(8) Uani 1 1 d . . . . .
C217 C 0.7336(4) 1.0134(3) 0.1894(2) 0.0412(8) Uani 1 1 d . . . . .
H217 H 0.7543 1.0525 0.1469 0.049 Uiso 1 1 calc R U . . .
C218 C 0.8143(4) 0.9256(3) 0.2161(2) 0.0379(7) Uani 1 1 d . . . . .
H218 H 0.8899 0.9033 0.1907 0.045 Uiso 1 1 calc R U . . .
C220 C 0.7935(4) 0.4577(3) 0.13549(19) 0.0389(7) Uani 1 1 d . . . . .
H22A H 0.8238 0.5354 0.1319 0.047 Uiso 1 1 calc R U . . .
H22B H 0.6928 0.4571 0.1348 0.047 Uiso 1 1 calc R U . . .
C221 C 0.8368(4) 0.3927(3) 0.07136(18) 0.0370(7) Uani 1 1 d . . . . .
C222 C 0.9490(4) 0.4252(4) 0.0356(2) 0.0457(8) Uani 1 1 d . . . . .
H222 H 0.9974 0.4901 0.0513 0.055 Uiso 1 1 calc R U . . .
C223 C 0.9921(4) 0.3650(4) -0.0228(2) 0.0470(9) Uani 1 1 d . . . . .
H223 H 1.0699 0.3877 -0.0463 0.056 Uiso 1 1 calc R U . . .
C224 C 0.9202(4) 0.2721(3) -0.04605(18) 0.0398(7) Uani 1 1 d . . . . .
C225 C 0.8084(4) 0.2364(3) -0.0111(2) 0.0472(8) Uani 1 1 d . . . . .
H225 H 0.7606 0.1714 -0.0271 0.057 Uiso 1 1 calc R U . . .
C226 C 0.7674(4) 0.2967(4) 0.0473(2) 0.0471(9) Uani 1 1 d . . . . .
H226 H 0.6910 0.2726 0.0714 0.056 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0506(5) 0.0441(5) 0.1245(11) 0.0292(7) -0.0133(6) -0.0064(5)
Cl2 0.0528(5) 0.0467(5) 0.0303(3) -0.0083(3) 0.0052(3) 0.0045(4)
Cl3 0.0428(5) 0.0363(5) 0.1062(9) 0.0142(5) -0.0141(5) 0.0043(4)
Cl4 0.0758(6) 0.0415(5) 0.0407(4) -0.0063(4) 0.0142(4) 0.0079(4)
C101 0.0312(15) 0.0431(19) 0.0512(19) 0.0087(15) 0.0069(13) -0.0001(13)
C102 0.0337(18) 0.054(2) 0.065(3) 0.019(2) -0.0069(16) 0.0008(15)
C103 0.052(2) 0.057(2) 0.0389(18) 0.0195(17) -0.0083(15) -0.0031(19)
C104 0.0468(19) 0.065(2) 0.0363(17) 0.0099(17) 0.0101(14) -0.0059(19)
C105 0.0286(14) 0.0473(19) 0.0416(16) 0.0046(15) 0.0047(12) 0.0018(13)
C106 0.0336(15) 0.0273(14) 0.0310(13) 0.0010(12) 0.0004(11) -0.0027(12)
C107 0.0366(16) 0.0323(16) 0.0352(15) 0.0062(13) -0.0008(12) -0.0034(12)
C108 0.0315(14) 0.0275(14) 0.0274(13) 0.0014(11) 0.0039(10) -0.0011(11)
C109 0.0258(13) 0.0254(14) 0.0266(13) 0.0019(11) 0.0020(10) 0.0016(11)
C110 0.0251(13) 0.0292(14) 0.0205(12) 0.0018(10) 0.0013(9) 0.0019(11)
O110 0.0219(10) 0.0354(12) 0.0376(11) -0.0010(9) 0.0038(8) 0.0004(8)
N111 0.0237(11) 0.0284(13) 0.0472(15) -0.0066(11) 0.0036(10) -0.0010(10)
C112 0.0308(16) 0.0307(16) 0.059(2) -0.0085(15) -0.0031(14) -0.0009(13)
C113 0.0273(14) 0.0308(15) 0.0465(18) -0.0091(14) 0.0047(12) -0.0063(12)
C114 0.0409(18) 0.045(2) 0.0460(18) -0.0126(16) 0.0084(14) -0.0043(15)
C115 0.050(2) 0.048(2) 0.049(2) 0.0024(16) -0.0018(16) -0.0137(17)
C116 0.0307(16) 0.0314(17) 0.077(3) 0.0118(17) -0.0016(16) -0.0052(13)
C117 0.0364(17) 0.0308(17) 0.068(2) -0.0067(16) 0.0122(16) -0.0038(13)
C118 0.0372(17) 0.0315(16) 0.0493(19) -0.0060(14) 0.0125(14) -0.0057(13)
N119 0.0315(12) 0.0285(12) 0.0264(11) -0.0001(10) 0.0019(9) 0.0060(10)
N219 0.0350(14) 0.0345(14) 0.0304(12) -0.0052(11) 0.0003(10) 0.0088(11)
C120 0.0530(19) 0.0335(16) 0.0253(14) 0.0009(12) 0.0000(13) 0.0082(14)
C121 0.0423(17) 0.0323(16) 0.0252(13) 0.0006(12) -0.0008(12) 0.0071(13)
C122 0.0489(19) 0.0368(18) 0.0322(16) 0.0018(13) 0.0071(13) -0.0009(14)
C123 0.0452(18) 0.0337(16) 0.0373(16) -0.0024(13) 0.0040(13) -0.0019(14)
C124 0.0417(17) 0.0375(17) 0.0261(13) -0.0029(12) 0.0007(12) 0.0072(13)
C125 0.0464(19) 0.0406(18) 0.0288(14) 0.0027(13) 0.0051(13) -0.0010(15)
C126 0.0473(19) 0.0333(17) 0.0338(16) -0.0002(13) -0.0026(13) -0.0013(14)
C201 0.0371(17) 0.0439(18) 0.0352(16) -0.0018(14) 0.0038(12) 0.0036(14)
C202 0.0368(17) 0.064(3) 0.0369(16) 0.0044(17) 0.0002(13) -0.0038(17)
C203 0.0359(18) 0.060(2) 0.051(2) 0.0216(19) -0.0073(15) -0.0032(17)
C204 0.0416(19) 0.0389(19) 0.063(2) 0.0078(17) -0.0014(17) 0.0017(15)
C205 0.0334(15) 0.0353(17) 0.0425(17) -0.0046(13) 0.0009(12) -0.0047(12)
C206 0.0270(13) 0.0335(16) 0.0355(14) 0.0026(13) 0.0000(11) -0.0044(12)
C207 0.0411(17) 0.0362(18) 0.0363(16) 0.0027(14) -0.0058(13) -0.0079(14)
C208 0.0314(14) 0.0299(15) 0.0292(13) -0.0008(11) 0.0010(11) -0.0019(12)
C209 0.0272(14) 0.0277(14) 0.0304(14) -0.0029(11) 0.0008(11) 0.0019(11)
C210 0.0273(14) 0.0283(14) 0.0238(12) 0.0017(10) 0.0026(10) 0.0002(11)
O210 0.0240(10) 0.0366(12) 0.0508(13) -0.0017(10) 0.0069(9) -0.0010(9)
N211 0.0242(11) 0.0258(13) 0.0429(14) -0.0042(10) -0.0016(10) 0.0000(10)
C212 0.0359(17) 0.0257(15) 0.065(2) -0.0054(15) -0.0125(16) -0.0011(13)
C213 0.0296(15) 0.0244(14) 0.0450(17) -0.0065(13) -0.0029(12) -0.0025(11)
C214 0.0326(15) 0.0314(16) 0.0460(17) -0.0023(13) 0.0030(13) -0.0078(13)
C215 0.0268(14) 0.0333(16) 0.060(2) -0.0069(15) 0.0066(14) -0.0020(12)
C216 0.0312(16) 0.0235(14) 0.060(2) 0.0016(14) -0.0091(14) 0.0001(12)
C217 0.0385(17) 0.0400(19) 0.0449(18) 0.0031(15) 0.0024(14) -0.0052(14)
C218 0.0329(15) 0.0346(16) 0.0463(18) -0.0077(14) 0.0045(13) -0.0014(13)
C220 0.0438(18) 0.0390(18) 0.0333(16) -0.0009(13) -0.0005(13) 0.0072(14)
C221 0.0398(17) 0.0405(18) 0.0294(14) 0.0010(13) -0.0037(12) 0.0051(14)
C222 0.048(2) 0.049(2) 0.0391(18) -0.0073(16) -0.0020(15) -0.0048(17)
C223 0.047(2) 0.055(2) 0.0388(18) -0.0048(16) 0.0053(15) -0.0042(17)
C224 0.053(2) 0.0356(17) 0.0306(15) -0.0007(13) 0.0049(14) 0.0083(15)
C225 0.056(2) 0.0381(18) 0.0480(19) -0.0032(16) 0.0067(16) -0.0073(16)
C226 0.054(2) 0.048(2) 0.0398(18) 0.0012(16) 0.0093(16) -0.0037(17)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C116 1.750(4) . ?
Cl2 C124 1.746(3) . ?
Cl3 C216 1.742(3) . ?
Cl4 C224 1.736(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.386(5) . ?
C101 C106 1.385(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.388(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.378(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.390(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(4) . ?
C106 C107 1.517(4) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.526(4) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 C109 1.539(4) . ?
C109 H109 1.0000 . ?
C109 C110 1.529(4) . ?
C109 N119 1.462(4) . ?
C110 O110 1.234(4) . ?
C110 N111 1.332(4) . ?
N111 H111 0.86(5) . ?
N111 C112 1.460(4) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.501(5) . ?
C113 C114 1.389(5) . ?
C113 C118 1.393(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.383(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(7) . ?
C116 C117 1.375(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.375(6) . ?
C118 H118 0.9500 . ?
N119 H119 0.94(2) . ?
N119 C120 1.467(4) . ?
N219 H219 0.96(5) . ?
N219 C209 1.453(4) . ?
N219 C220 1.464(4) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.508(4) . ?
C121 C122 1.390(5) . ?
C121 C126 1.389(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.388(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.390(5) . ?
C124 C125 1.374(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.389(5) . ?
C126 H126 0.9500 . ?
C201 H201 0.9500 . ?
C201 C202 1.378(5) . ?
C201 C206 1.408(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.392(7) . ?
C203 H203 0.9500 . ?
C203 C204 1.362(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.391(5) . ?
C205 H205 0.9500 . ?
C205 C206 1.387(5) . ?
C206 C207 1.511(5) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C207 C208 1.523(4) . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C208 C209 1.537(4) . ?
C209 H209 1.0000 . ?
C209 C210 1.532(4) . ?
C210 O210 1.235(4) . ?
C210 N211 1.329(4) . ?
N211 H211 0.89(5) . ?
N211 C212 1.461(4) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.500(5) . ?
C213 C214 1.386(5) . ?
C213 C218 1.390(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.389(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.376(6) . ?
C216 C217 1.386(5) . ?
C217 H217 0.9500 . ?
C217 C218 1.390(5) . ?
C218 H218 0.9500 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C220 C221 1.507(5) . ?
C221 C222 1.389(6) . ?
C221 C226 1.399(6) . ?
C222 H222 0.9500 . ?
C222 C223 1.392(5) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(6) . ?
C224 C225 1.389(6) . ?
C225 H225 0.9500 . ?
C225 C226 1.385(6) . ?
C226 H226 0.9500 . ?

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
C102 C101 H101 119.4 . . ?
C106 C101 H101 119.4 . . ?
C106 C101 C102 121.3(3) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0(4) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.5 . . ?
C104 C103 C102 119.1(3) . . ?
C104 C103 H103 120.5 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.8(3) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.5(3) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 C105 118.3(3) . . ?
C101 C106 C107 120.8(3) . . ?
C105 C106 C107 120.9(3) . . ?
C106 C107 H10A 109.1 . . ?
C106 C107 H10B 109.1 . . ?
C106 C107 C108 112.3(3) . . ?
H10A C107 H10B 107.9 . . ?
C108 C107 H10A 109.1 . . ?
C108 C107 H10B 109.1 . . ?
C107 C108 H10C 109.1 . . ?
C107 C108 H10D 109.1 . . ?
C107 C108 C109 112.5(2) . . ?
H10C C108 H10D 107.8 . . ?
C109 C108 H10C 109.1 . . ?
C109 C108 H10D 109.1 . . ?
C108 C109 H109 108.6 . . ?
C110 C109 C108 107.4(2) . . ?
C110 C109 H109 108.6 . . ?
N119 C109 C108 110.9(2) . . ?
N119 C109 H109 108.6 . . ?
N119 C109 C110 112.8(2) . . ?
O110 C110 C109 120.7(3) . . ?
O110 C110 N111 123.6(3) . . ?
N111 C110 C109 115.6(2) . . ?
C110 N111 H111 116(4) . . ?
C110 N111 C112 121.7(3) . . ?
C112 N111 H111 122(4) . . ?
N111 C112 H11A 108.8 . . ?
N111 C112 H11B 108.8 . . ?
N111 C112 C113 113.6(3) . . ?
H11A C112 H11B 107.7 . . ?
C113 C112 H11A 108.8 . . ?
C113 C112 H11B 108.8 . . ?
C114 C113 C112 120.7(3) . . ?
C114 C113 C118 118.0(4) . . ?
C118 C113 C112 121.2(3) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 C113 121.6(4) . . ?
C115 C114 H114 119.2 . . ?
C114 C115 H115 120.7 . . ?
C116 C115 C114 118.6(4) . . ?
C116 C115 H115 120.7 . . ?
C115 C116 Cl1 119.4(4) . . ?
C117 C116 Cl1 119.3(3) . . ?
C117 C116 C115 121.2(4) . . ?
C116 C117 H117 120.3 . . ?
C116 C117 C118 119.4(4) . . ?
C118 C117 H117 120.3 . . ?
C113 C118 H118 119.4 . . ?
C117 C118 C113 121.2(4) . . ?
C117 C118 H118 119.4 . . ?
C109 N119 H119 103(3) . . ?
C109 N119 C120 111.3(2) . . ?
C120 N119 H119 110(3) . . ?
C209 N219 H219 106(3) . . ?
C209 N219 C220 113.4(3) . . ?
C220 N219 H219 106(3) . . ?
N119 C120 H12A 109.3 . . ?
N119 C120 H12B 109.3 . . ?
N119 C120 C121 111.7(3) . . ?
H12A C120 H12B 107.9 . . ?
C121 C120 H12A 109.3 . . ?
C121 C120 H12B 109.3 . . ?
C122 C121 C120 120.3(3) . . ?
C126 C121 C120 121.1(3) . . ?
C126 C121 C122 118.5(3) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 C121 121.2(3) . . ?
C123 C122 H122 119.4 . . ?
C122 C123 H123 120.7 . . ?
C122 C123 C124 118.5(3) . . ?
C124 C123 H123 120.7 . . ?
C123 C124 Cl2 118.8(3) . . ?
C125 C124 Cl2 119.6(3) . . ?
C125 C124 C123 121.6(3) . . ?
C124 C125 H125 120.6 . . ?
C124 C125 C126 118.9(3) . . ?
C126 C125 H125 120.6 . . ?
C121 C126 C125 121.2(3) . . ?
C121 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C202 C201 H201 120.1 . . ?
C202 C201 C206 119.7(4) . . ?
C206 C201 H201 120.1 . . ?
C201 C202 H202 119.3 . . ?
C201 C202 C203 121.4(4) . . ?
C203 C202 H202 119.3 . . ?
C202 C203 H203 120.7 . . ?
C204 C203 C202 118.5(4) . . ?
C204 C203 H203 120.7 . . ?
C203 C204 H204 119.2 . . ?
C203 C204 C205 121.6(4) . . ?
C205 C204 H204 119.2 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.1(3) . . ?
C206 C205 H205 120.0 . . ?
C201 C206 C207 120.9(3) . . ?
C205 C206 C201 118.6(3) . . ?
C205 C206 C207 120.4(3) . . ?
C206 C207 H20A 108.8 . . ?
C206 C207 H20B 108.8 . . ?
C206 C207 C208 113.8(3) . . ?
H20A C207 H20B 107.7 . . ?
C208 C207 H20A 108.8 . . ?
C208 C207 H20B 108.8 . . ?
C207 C208 H20C 109.0 . . ?
C207 C208 H20D 109.0 . . ?
C207 C208 C209 112.9(3) . . ?
H20C C208 H20D 107.8 . . ?
C209 C208 H20C 109.0 . . ?
C209 C208 H20D 109.0 . . ?
N219 C209 C208 110.0(2) . . ?
N219 C209 H209 108.5 . . ?
N219 C209 C210 113.9(3) . . ?
C208 C209 H209 108.5 . . ?
C210 C209 C208 107.3(2) . . ?
C210 C209 H209 108.5 . . ?
O210 C210 C209 120.3(3) . . ?
O210 C210 N211 122.9(3) . . ?
N211 C210 C209 116.8(3) . . ?
C210 N211 H211 125(3) . . ?
C210 N211 C212 121.7(3) . . ?
C212 N211 H211 113(3) . . ?
N211 C212 H21A 109.0 . . ?
N211 C212 H21B 109.0 . . ?
N211 C212 C213 112.8(3) . . ?
H21A C212 H21B 107.8 . . ?
C213 C212 H21A 109.0 . . ?
C213 C212 H21B 109.0 . . ?
C214 C213 C212 120.7(3) . . ?
C214 C213 C218 119.1(3) . . ?
C218 C213 C212 120.2(3) . . ?
C213 C214 H214 119.7 . . ?
C213 C214 C215 120.7(3) . . ?
C215 C214 H214 119.7 . . ?
C214 C215 H215 120.5 . . ?
C216 C215 C214 119.0(3) . . ?
C216 C215 H215 120.5 . . ?
C215 C216 Cl3 119.3(3) . . ?
C215 C216 C217 121.8(3) . . ?
C217 C216 Cl3 118.9(3) . . ?
C216 C217 H217 120.9 . . ?
C216 C217 C218 118.3(3) . . ?
C218 C217 H217 120.9 . . ?
C213 C218 C217 121.1(3) . . ?
C213 C218 H218 119.5 . . ?
C217 C218 H218 119.5 . . ?
N219 C220 H22A 109.7 . . ?
N219 C220 H22B 109.7 . . ?
N219 C220 C221 109.7(3) . . ?
H22A C220 H22B 108.2 . . ?
C221 C220 H22A 109.7 . . ?
C221 C220 H22B 109.7 . . ?
C222 C221 C220 120.7(3) . . ?
C222 C221 C226 118.2(3) . . ?
C226 C221 C220 121.1(3) . . ?
C221 C222 H222 119.2 . . ?
C221 C222 C223 121.5(4) . . ?
C223 C222 H222 119.2 . . ?
C222 C223 H223 120.5 . . ?
C224 C223 C222 118.9(4) . . ?
C224 C223 H223 120.6 . . ?
C223 C224 Cl4 119.8(3) . . ?
C223 C224 C225 121.2(3) . . ?
C225 C224 Cl4 119.0(3) . . ?
C224 C225 H225 120.4 . . ?
C226 C225 C224 119.2(4) . . ?
C226 C225 H225 120.4 . . ?
C221 C226 H226 119.5 . . ?
C225 C226 C221 121.0(4) . . ?
C225 C226 H226 119.5 . . ?

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
N111 H111 O210 0.86(5) 2.14(5) 2.983(3) 167(5) 1_455
N119 H119 O110 0.94(2) 2.53(5) 2.908(4) 104(3) .
N219 H219 O210 0.96(5) 2.56(5) 2.956(4) 105(4) .
N211 H211 O110 0.89(5) 2.25(5) 3.077(3) 155(5) .

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 -15 0 -21.7827 19.8833 14
0 -15 1 273.522 41.0064 14
0 -15 -1 245.653 41.6157 14
0 -15 2 540.674 55.1426 14
0 -15 -2 600.32 61.7362 14
0 -15 -3 2037.91 107.381 14
0 -15 3 1630.86 90.111 14
0 -15 -4 2097.31 102.089 14
0 -15 -5 1003.21 60.3485 15
0 -14 0 1348.85 129.507 14
0 -14 -1 347.382 66.6577 14
0 -14 1 383.83 77.7864 14
0 -14 -2 967.724 106.811 14
0 -14 2 837.832 99.9725 14
0 -14 3 1323.26 123.113 14
0 -14 -3 1440.31 124.939 14
0 -14 -4 1926.67 137.988 14
0 -14 4 1727.28 134.475 14
0 -14 -5 933.017 92.2343 14
0 -14 5 778.315 82.4306 14
0 -14 -6 911.727 83.0194 14
0 -14 6 558.288 64.9681 14
0 -14 -7 2508.74 132.152 14
0 -14 -8 498.845 52.707 15
0 -14 -8 585.911 52.8987 14
0 -14 -9 3288.05 125.446 15
0 -13 0 30.5115 45.8309 14
0 -13 -1 1873.09 173.428 14
0 -13 1 1992.46 182.362 14
0 -13 2 5011.79 281.19 14
0 -13 -2 4588.57 273.873 14
0 -13 -3 1258.26 139.955 14
0 -13 3 1254.9 145.58 14
0 -13 4 344.32 82.7718 14
0 -13 -4 421.284 85.7565 14
0 -13 5 3562.03 229.88 14
0 -13 -5 3730.87 227.084 14
0 -13 6 721.772 100.271 14
0 -13 -6 878.259 102.832 14
0 -13 -7 574.303 80.6986 14
0 -13 7 395.406 69.4008 14
0 -13 8 593.637 72.8938 14
0 -13 -8 707.822 80.7987 14
0 -13 -9 241.236 46.3678 15
0 -13 -9 340.089 53.007 14
0 -13 -10 1566.62 97.3776 14
0 -13 -10 1643.53 105.405 15
0 -13 -11 473.518 40.4304 14
0 -13 -11 606.832 56.7266 15
0 -13 -12 532.459 44.2807 15
0 -12 0 7153.16 365.017 14
0 -12 1 2429.23 209.337 14
0 -12 -1 2588.81 213.689 14
0 -12 2 4877.53 297.354 14
0 -12 -2 4560.22 287.252 14
0 -12 -3 2073.19 191.317 14
0 -12 3 2233.32 197.928 14
0 -12 4 5453.17 305.482 14
0 -12 -4 4358.94 277.683 14
0 -12 5 6711.83 343.842 14
0 -12 -5 5920.04 320.356 14
0 -12 6 937.003 122.842 14
0 -12 -6 1072.74 125.873 14
0 -12 7 1127.4 131.005 14
0 -12 -7 961.351 119.355 14
0 -12 -8 5766.24 285.029 14
0 -12 8 5927.01 288.251 14
0 -12 -9 2005.91 153.097 14
0 -12 9 2149 156.524 14
0 -12 -10 6354.68 263.488 14
0 -12 -11 6001.06 248.674 15
0 -12 -11 6369.86 238.025 14
0 -12 -12 2123.79 108.651 14
0 -12 -12 2235.19 130.165 15
0 -12 -13 18.0515 15.621 15
0 -12 -14 1700.71 83.0894 15
0 -11 0 119.995 64.9949 14
0 -11 -1 21195.9 702.584 14
0 -11 1 21701.1 714.806 14
0 -11 -2 18631.7 646.911 14
0 -11 -3 3342.34 246.965 14
0 -11 -4 11543.9 481.259 14
0 -11 -5 5415.93 311.829 14
0 -11 -6 133.658 48.3082 14
0 -11 -7 1541.96 162.892 14
0 -11 -8 23.6761 39.5621 14
0 -11 -9 5145.24 279.688 14
0 -11 -10 3107.83 199.531 14
0 -11 -11 4100.31 213.873 14
0 -11 -11 3526.73 206.939 15
0 -11 -12 763.768 80.5042 14
0 -11 -12 721.177 86.6718 15
0 -11 -13 596.084 75.1215 15
0 -11 -13 596.597 59.9034 14
0 -11 -14 451.159 58.3289 15
0 -11 -15 5061.3 181.568 15
0 -11 -16 884.578 53.4932 15
0 -10 0 15731.3 873.495 3
0 -10 -1 542.298 162.325 3
0 -10 1 491.15 144.655 3
0 -10 -1 850.596 121.27 14
0 -10 -2 14586.8 539.351 14
0 -10 -2 13630.8 826.153 3
0 -10 -3 11611.7 476.733 14
0 -10 3 12343.4 723.211 4
0 -10 -3 12300.6 781.044 3
0 -10 -4 14937.3 554.355 14
0 -10 -5 30567.9 885.454 14
0 -10 -6 4520.88 281.546 14
0 -10 -7 3762.47 254.872 14
0 -10 -8 2375.47 196.709 14
0 -10 -9 7919.73 369.312 14
0 -10 -10 4160.99 250.556 14
0 -10 10 4668.64 229.206 19
0 -10 11 7271.6 294.781 19
0 -10 -11 7649.61 329.938 14
0 -10 -12 3961.26 211.016 14
0 -10 12 3270.63 181.114 19
0 -10 -12 3442.54 211.978 15
0 -10 -13 5509.68 258.265 15
0 -10 -13 6113.71 242.775 14
0 -10 14 83.4915 25.754 19
0 -10 -14 90.4255 42.6088 15
0 -10 -15 6913.84 258.934 15
0 -10 -16 650.256 62.0894 15
0 -10 -17 785.984 56.7908 15
0 -9 0 -6.60722 36.642 3
0 -9 -1 24701.7 1096.9 3
0 -9 1 25585.6 1093.68 3
0 -9 -2 26902.4 1165.09 3
0 -9 2 27420.4 1132 3
0 -9 -3 4256.63 203.539 8
0 -9 4 18798.9 899.856 4
0 -9 -4 20295.2 557.856 8
0 -9 5 6310.93 492.973 4
0 -9 -5 5677.57 497.432 2
0 -9 -5 6426.74 269.189 8
0 -9 -5 5923.09 315.471 14
0 -9 6 23869.2 1026.63 4
0 -9 -6 22229 1056.86 2
0 -9 -6 21533.3 699.259 14
0 -9 -7 5039.24 481.573 2
0 -9 -7 5214.33 299.401 14
0 -9 8 25828.3 665.742 19
0 -9 -8 20660.7 699.86 14
0 -9 -9 2898.19 215.261 14
0 -9 9 3522.34 203.467 19
0 -9 -10 1576.03 152.417 14
0 -9 10 1930.82 150.333 19
0 -9 -11 9366.93 384.86 14
0 -9 11 9418.99 364.594 19
0 -9 -12 391.223 79.5243 15
0 -9 -12 527.794 82.8743 14
0 -9 12 309.17 60.2716 19
0 -9 -13 1897.7 155.859 15
0 -9 -13 2080.96 149.317 14
0 -9 13 1646.77 134.097 19
0 -9 14 3324.99 189.293 19
0 -9 -14 3993.99 219.915 15
0 -9 -15 823.705 95.4117 15
0 -9 15 623.547 75.626 19
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11 3 -5 794.735 77.0412 25
11 3 -5 933.782 85.2541 18
11 3 -4 2424.9 141.609 25
11 3 -4 2701.14 147.508 18
11 3 -3 949.607 90.4632 25
11 3 -3 999.247 89.0097 18
11 3 -2 2571.56 143.334 18
11 3 -2 2368.23 144.919 25
11 3 -1 1490.08 105.559 18
11 3 -1 1258.1 106.63 25
11 3 0 4191.67 179.75 18
11 3 0 3761.49 193.545 25
11 3 1 1837.29 109.892 18
11 3 1 1698.32 124.296 25
11 3 2 4.30481 22.032 25
11 3 2 40.6997 24.7356 18
11 3 3 1406.3 100.151 26
11 3 3 1629.96 116.974 25
11 3 4 2713.23 137.601 26
11 3 4 3004.51 156.31 25
11 3 5 -20.8776 23.949 26
11 3 6 1977.72 99.1959 26
11 3 7 671.142 48.1765 26
11 4 -10 506.342 47.4265 18
11 4 -9 228.032 36.4367 18
11 4 -8 215.596 36.1461 18
11 4 -7 400.003 48.7418 25
11 4 -7 499.924 56.3451 18
11 4 -6 3776.37 167.623 25
11 4 -6 4802.5 192.099 18
11 4 -5 192.656 40.6114 25
11 4 -5 251.985 41.7593 18
11 4 -4 2325.84 136.979 25
11 4 -4 2538.02 140.212 18
11 4 -3 971.191 89.0701 25
11 4 -3 971.409 86.0423 18
11 4 -2 561.339 68.6808 25
11 4 -2 520.229 64.5679 18
11 4 -1 381.797 57.2475 25
11 4 -1 437.077 59.0224 18
11 4 0 333.815 57.2165 25
11 4 0 387.455 55.9263 18
11 4 1 567.818 71.5128 25
11 4 1 538.336 59.6865 18
11 4 2 1670.22 97.4124 23
11 4 2 1614.17 98.2137 18
11 4 2 1686.39 117.047 25
11 4 3 795.962 67.0219 23
11 4 3 739.006 77.7678 25
11 4 4 443.54 58.5941 25
11 5 -9 114.021 22.9208 18
11 5 -8 743.73 61.3536 18
11 5 -7 1744.78 94.7311 25
11 5 -7 2351.52 116.199 18
11 5 -6 48.7602 24.2607 25
11 5 -6 -0.26734 18.5348 18
11 5 -5 1470.49 97.786 25
11 5 -5 1552.67 101.912 18
11 5 -4 585.4 62.306 25
11 5 -4 536.393 62.8247 18
11 5 -3 1277.7 97.8654 25
11 5 -3 1325.56 95.4862 18
11 5 -2 162.079 36.4194 25
11 5 -2 187.655 38.6757 18
11 5 -1 453.198 59.8707 25
11 5 -1 449.344 57.438 18
11 5 0 936.189 70.5869 23
11 5 0 981.58 80.0412 18
11 5 0 1011.02 88.5783 25
11 5 1 32.9379 21.1402 25
11 5 1 74.8167 25.4307 23
11 5 1 40.4962 24.0481 18
11 5 2 196.838 36.4495 25
11 5 2 195.031 33.2802 23
11 5 3 1026.73 70.05 23
11 5 3 1103.75 86.6178 25
11 5 4 272.705 42.2613 25
11 6 -7 264.186 34.2374 18
11 6 -6 426.384 44.1275 25
11 6 -6 532.778 50.9869 18
11 6 -5 90.9501 19.8333 25
11 6 -5 169.587 33.2377 18
11 6 -4 293.788 43.8764 25
11 6 -4 308.382 42.8483 18
11 6 -3 1642.14 101.665 25
11 6 -3 1699.94 100.69 18
11 6 -2 1798.4 104.252 18
11 6 -2 1677.21 104.515 25
11 6 -1 3826.91 155.963 18
11 6 -1 3778.44 164.52 25
11 6 0 1234.91 71.6117 23
11 6 0 1509.4 90.8435 18
11 6 0 1438.76 96.4245 25
11 6 1 106 30.3377 25
11 6 1 76.7951 18.5298 23
11 6 2 1854.41 87.2273 23
11 6 2 2146.89 110.106 25
11 6 3 500.573 50.6416 25
11 7 -4 107.927 21.6669 25
11 7 -4 182.552 27.592 18
11 7 -3 54.1149 20.0887 25
11 7 -3 5.34324 13.9055 18
11 7 -2 1633.68 83.4404 18
11 7 -2 1564.17 84.1816 25
11 7 -1 753.638 57.759 25
11 7 0 2728.49 112.335 25
11 7 1 24.1914 15.7889 25
12 -4 -3 373.067 35.3144 11
12 -4 -2 32.6213 13.7716 11
12 -3 -5 630.755 48.3559 11
12 -3 -4 1133.47 67.912 11
12 -3 -3 363.679 37.6982 11
12 -3 -2 184.017 27.2946 11
12 -3 -1 184.058 25.2961 11
12 -3 0 598.432 44.6374 11
12 -2 -6 897.271 57.2768 11
12 -2 -5 671.448 52.2271 11
12 -2 -4 869.412 60.5541 11
12 -2 -3 1643.62 85.0785 11
12 -2 -2 637.306 50.875 11
12 -2 -1 1631.16 81.1831 11
12 -2 0 18.7104 10.3392 11
12 -1 -5 20.9577 13.587 11
12 -1 -4 567.03 46.1229 11
12 -1 -3 60.7433 21.7044 11
12 -1 -2 434.92 38.5645 11

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL CF solution in P21
CELL 1.54184 9.831391 12.107977 18.334608 90 95.0265 90
ZERR 4 0.000072 0.000099 0.000149 0 0.0007 0
LATT -1
SYMM -X,0.5+Y,-Z
 
SFAC C H N O Cl
UNIT 96 96 8 4 8
EQIV $1 -1+X,+Y,+Z
DFIX 0.98 N119 H119
 
L.S. 4
PLAN  25
TEMP -123
HTAB N111 O210_$1
HTAB N119 O110
HTAB N211 O110
HTAB N219 O210
BOND $H
HTAB
REM colourless block
fmap 2
acta
OMIT -1 0 1
REM <HKL>/Users/guy/Desktop/XrayWork/Fox/mp3/mp3.hkl</HKL>
 
SAME 0.02 0.04 N119 > N219
WGHT    0.087100    0.571500
FVAR       4.64510
CL1   5    0.050639    1.159893    0.178251    11.00000    0.05056    0.04409 =
         0.12451    0.02917   -0.01328   -0.00641
CL2   5    0.435939    0.219664   -0.134339    11.00000    0.05282    0.04674 =
         0.03030   -0.00825    0.00520    0.00451
 
CL3   5    0.518924    1.151670    0.193462    11.00000    0.04284    0.03627 =
         0.10619    0.01423   -0.01406    0.00434
CL4   5    0.965968    0.200056   -0.122018    11.00000    0.07576    0.04145 =
         0.04068   -0.00633    0.01422    0.00788
C101  1    0.450948    0.179458    0.422256    11.00000    0.03119    0.04315 =
         0.05116    0.00874    0.00689   -0.00012
AFIX  43
H101  2    0.517545    0.190593    0.388436    11.00000   -1.20000
AFIX   0
C102  1    0.484628    0.118022    0.485060    11.00000    0.03372    0.05395 =
         0.06503    0.01916   -0.00693    0.00076
AFIX  43
H102  2    0.573962    0.088398    0.494254    11.00000   -1.20000
AFIX   0
C103  1    0.387876    0.099776    0.534511    11.00000    0.05209    0.05663 =
         0.03886    0.01947   -0.00831   -0.00313
AFIX  43
H103  2    0.409794    0.056674    0.577223    11.00000   -1.20000
AFIX   0
C104  1    0.259620    0.145042    0.520789    11.00000    0.04676    0.06518 =
         0.03634    0.00994    0.01011   -0.00588
AFIX  43
H104  2    0.192665    0.132597    0.554224    11.00000   -1.20000
AFIX   0
C105  1    0.226993    0.208696    0.458627    11.00000    0.02863    0.04727 =
         0.04164    0.00460    0.00470    0.00181
AFIX  43
H105  2    0.139066    0.241349    0.450778    11.00000   -1.20000
AFIX   0
C106  1    0.322152    0.224909    0.407854    11.00000    0.03355    0.02728 =
         0.03095    0.00097    0.00038   -0.00269
C107  1    0.286337    0.291541    0.338773    11.00000    0.03665    0.03227 =
         0.03515    0.00622   -0.00084   -0.00344
AFIX  23
H10A  2    0.186472    0.304090    0.332899    11.00000   -1.20000
H10B  2    0.311321    0.248679    0.295944    11.00000   -1.20000
AFIX   0
C108  1    0.359506    0.402786    0.340299    11.00000    0.03146    0.02754 =
         0.02743    0.00140    0.00386   -0.00109
AFIX  23
H10C  2    0.459335    0.390225    0.346793    11.00000   -1.20000
H10D  2    0.333668    0.445953    0.382817    11.00000   -1.20000
AFIX   0
C109  1    0.324710    0.470050    0.269917    11.00000    0.02580    0.02536 =
         0.02661    0.00193    0.00196    0.00163
AFIX  13
H109  2    0.223469    0.480253    0.262950    11.00000   -1.20000
AFIX   0
C110  1    0.391646    0.583457    0.281374    11.00000    0.02507    0.02919 =
         0.02050    0.00175    0.00130    0.00189
O110  4    0.516111    0.594632    0.279579    11.00000    0.02194    0.03545 =
         0.03765   -0.00101    0.00376    0.00040
N111  3    0.308151    0.665607    0.296077    11.00000    0.02370    0.02837 =
         0.04723   -0.00658    0.00365   -0.00095
H111  2    0.223126    0.648496    0.297194    11.00000   -1.50000
C112  1    0.359956    0.774558    0.318473    11.00000    0.03081    0.03073 =
         0.05920   -0.00855   -0.00308   -0.00088
AFIX  23
H11A  2    0.455506    0.781228    0.305897    11.00000   -1.20000
H11B  2    0.360448    0.781017    0.372323    11.00000   -1.20000
AFIX   0
C113  1    0.278068    0.868100    0.283418    11.00000    0.02734    0.03082 =
         0.04651   -0.00906    0.00473   -0.00626
C114  1    0.269775    0.883609    0.208084    11.00000    0.04087    0.04510 =
         0.04598   -0.01261    0.00837   -0.00432
AFIX  43
H114  2    0.311476    0.831366    0.178448    11.00000   -1.20000
AFIX   0
C115  1    0.202270    0.973272    0.175198    11.00000    0.05018    0.04844 =
         0.04942    0.00241   -0.00176   -0.01369
AFIX  43
H115  2    0.198672    0.983515    0.123694    11.00000   -1.20000
AFIX   0
C116  1    0.140175    1.047641    0.218823    11.00000    0.03066    0.03145 =
         0.07742    0.01183   -0.00165   -0.00518
C117  1    0.147164    1.034990    0.293582    11.00000    0.03639    0.03077 =
         0.06845   -0.00673    0.01222   -0.00376
AFIX  43
H117  2    0.104784    1.087240    0.322923    11.00000   -1.20000
AFIX   0
C118  1    0.216023    0.946058    0.325525    11.00000    0.03725    0.03146 =
         0.04931   -0.00603    0.01252   -0.00571
AFIX  43
H118  2    0.221384    0.937626    0.377212    11.00000   -1.20000
AFIX   0
N119  3    0.368731    0.412073    0.206092    11.00000    0.03151    0.02850 =
         0.02637   -0.00009    0.00190    0.00603
H119  2    0.464961    0.413583    0.214069    11.00000   -1.50000
N219  3    0.853914    0.409033    0.203911    11.00000    0.03504    0.03448 =
         0.03043   -0.00523    0.00034    0.00882
H219  2    0.950980    0.414276    0.202613    11.00000   -1.50000
C120  1    0.323845    0.470021    0.137950    11.00000    0.05299    0.03346 =
         0.02528    0.00090    0.00005    0.00822
AFIX  23
H12A  2    0.368230    0.543411    0.137907    11.00000   -1.20000
H12B  2    0.223874    0.481653    0.135487    11.00000   -1.20000
AFIX   0
C121  1    0.358555    0.405917    0.071523    11.00000    0.04234    0.03231 =
         0.02520    0.00058   -0.00079    0.00709
C122  1    0.315084    0.297332    0.061492    11.00000    0.04891    0.03684 =
         0.03225    0.00183    0.00707   -0.00089
AFIX  43
H122  2    0.267780    0.262454    0.098203    11.00000   -1.20000
AFIX   0
C123  1    0.339500    0.238891   -0.001173    11.00000    0.04522    0.03365 =
         0.03725   -0.00243    0.00403   -0.00186
AFIX  43
H123  2    0.309565    0.164649   -0.007605    11.00000   -1.20000
AFIX   0
C124  1    0.408717    0.291381   -0.054313    11.00000    0.04168    0.03753 =
         0.02612   -0.00291    0.00070    0.00721
C125  1    0.454088    0.398316   -0.045634    11.00000    0.04639    0.04065 =
         0.02879    0.00273    0.00509   -0.00098
AFIX  43
H125  2    0.501787    0.432880   -0.082310    11.00000   -1.20000
AFIX   0
C126  1    0.429025    0.455011    0.017668    11.00000    0.04726    0.03327 =
         0.03382   -0.00021   -0.00258   -0.00130
AFIX  43
H126  2    0.460693    0.528771    0.024246    11.00000   -1.20000
AFIX   0
 
C201  1    0.826783    0.268007    0.478093    11.00000    0.03714    0.04388 =
         0.03518   -0.00177    0.00381    0.00363
AFIX  43
H201  2    0.805063    0.343536    0.484962    11.00000   -1.20000
AFIX   0
C202  1    0.862666    0.201527    0.537703    11.00000    0.03678    0.06350 =
         0.03688    0.00438    0.00015   -0.00379
AFIX  43
H202  2    0.866081    0.232176    0.585527    11.00000   -1.20000
AFIX   0
C203  1    0.894003    0.090414    0.529286    11.00000    0.03593    0.06022 =
         0.05098    0.02158   -0.00729   -0.00324
AFIX  43
H203  2    0.916256    0.044774    0.570767    11.00000   -1.20000
AFIX   0
C204  1    0.892049    0.048578    0.460241    11.00000    0.04159    0.03890 =
         0.06296    0.00784   -0.00141    0.00171
AFIX  43
H204  2    0.915118   -0.026790    0.453866    11.00000   -1.20000
AFIX   0
C205  1    0.857110    0.113471    0.398812    11.00000    0.03340    0.03534 =
         0.04253   -0.00463    0.00095   -0.00465
AFIX  43
H205  2    0.857006    0.082349    0.351243    11.00000   -1.20000
AFIX   0
C206  1    0.822442    0.223517    0.406950    11.00000    0.02697    0.03353 =
         0.03554    0.00257    0.00004   -0.00439
C207  1    0.781168    0.293940    0.340619    11.00000    0.04110    0.03619 =
         0.03628    0.00273   -0.00576   -0.00789
AFIX  23
H20A  2    0.682981    0.312211    0.340393    11.00000   -1.20000
H20B  2    0.793313    0.250436    0.295933    11.00000   -1.20000
AFIX   0
C208  1    0.862137    0.400836    0.337756    11.00000    0.03138    0.02987 =
         0.02921   -0.00078    0.00103   -0.00191
AFIX  23
H20C  2    0.960619    0.382942    0.339441    11.00000   -1.20000
H20D  2    0.847563    0.445745    0.381518    11.00000   -1.20000
AFIX   0
C209  1    0.821692    0.469382    0.268707    11.00000    0.02716    0.02773 =
         0.03041   -0.00289    0.00084    0.00193
AFIX  13
H209  2    0.720903    0.482406    0.265502    11.00000   -1.20000
AFIX   0
C210  1    0.894320    0.581021    0.278353    11.00000    0.02733    0.02831 =
         0.02384    0.00172    0.00256    0.00024
O210  4    1.019683    0.586771    0.277827    11.00000    0.02401    0.03656 =
         0.05084   -0.00170    0.00688   -0.00101
N211  3    0.816838    0.668082    0.290053    11.00000    0.02415    0.02578 =
         0.04293   -0.00420   -0.00164    0.00002
H211  2    0.728436    0.664829    0.296147    11.00000   -1.50000
C212  1    0.876090    0.776465    0.307875    11.00000    0.03593    0.02566 =
         0.06520   -0.00538   -0.01248   -0.00114
AFIX  23
H21A  2    0.965298    0.782223    0.286956    11.00000   -1.20000
H21B  2    0.892751    0.783298    0.361724    11.00000   -1.20000
AFIX   0
C213  1    0.786277    0.869840    0.279315    11.00000    0.02958    0.02437 =
         0.04502   -0.00648   -0.00291   -0.00254
C214  1    0.675079    0.902237    0.315672    11.00000    0.03262    0.03139 =
         0.04602   -0.00228    0.00298   -0.00785
AFIX  43
H214  2    0.655661    0.865059    0.359194    11.00000   -1.20000
AFIX   0
C215  1    0.591731    0.988516    0.289123    11.00000    0.02685    0.03328 =
         0.05969   -0.00694    0.00663   -0.00203
AFIX  43
H215  2    0.514898    1.009915    0.313810    11.00000   -1.20000
AFIX   0
C216  1    0.622092    1.042509    0.226558    11.00000    0.03123    0.02355 =
         0.06037    0.00164   -0.00906    0.00007
C217  1    0.733595    1.013417    0.189440    11.00000    0.03845    0.03996 =
         0.04490    0.00307    0.00238   -0.00516
AFIX  43
H217  2    0.754325    1.052495    0.146869    11.00000   -1.20000
AFIX   0
C218  1    0.814334    0.925595    0.216087    11.00000    0.03291    0.03463 =
         0.04631   -0.00768    0.00453   -0.00142
AFIX  43
H218  2    0.889909    0.903317    0.190678    11.00000   -1.20000
AFIX   0
C220  1    0.793544    0.457722    0.135489    11.00000    0.04376    0.03903 =
         0.03331   -0.00085   -0.00053    0.00716
AFIX  23
H22A  2    0.823807    0.535368    0.131911    11.00000   -1.20000
H22B  2    0.692751    0.457127    0.134843    11.00000   -1.20000
AFIX   0
C221  1    0.836821    0.392669    0.071355    11.00000    0.03980    0.04052 =
         0.02936    0.00098   -0.00372    0.00514
C222  1    0.948980    0.425247    0.035561    11.00000    0.04771    0.04926 =
         0.03910   -0.00729   -0.00198   -0.00482
AFIX  43
H222  2    0.997363    0.490126    0.051293    11.00000   -1.20000
AFIX   0
C223  1    0.992122    0.365025   -0.022830    11.00000    0.04739    0.05518 =
         0.03881   -0.00479    0.00532   -0.00420
AFIX  43
H223  2    1.069908    0.387692   -0.046273    11.00000   -1.20000
AFIX   0
C224  1    0.920211    0.272078   -0.046046    11.00000    0.05349    0.03557 =
         0.03059   -0.00069    0.00488    0.00826
C225  1    0.808384    0.236409   -0.011103    11.00000    0.05586    0.03814 =
         0.04798   -0.00317    0.00672   -0.00733
AFIX  43
H225  2    0.760560    0.171389   -0.027080    11.00000   -1.20000
AFIX   0
C226  1    0.767399    0.296745    0.047312    11.00000    0.05423    0.04811 =
         0.03980    0.00118    0.00934   -0.00369
AFIX  43
H226  2    0.691013    0.272618    0.071401    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM  CF solution in P21
REM R1 =  0.0479 for    8712 Fo > 4sig(Fo)  and  0.0491 for all    8992 data
REM    535 parameters refined using      2 restraints
 
END  
     
WGHT      0.0874      0.5332 

REM Instructions for potential hydrogen bonds
HTAB C109 O210_$1
HTAB N111 O210_$1
EQIV $2 -x+1, y+1/2, -z
HTAB C120 Cl2_$2
HTAB C209 O110
HTAB N211 O110
EQIV $3 -x+2, y+1/2, -z
HTAB C220 Cl4_$3

REM Highest difference peak  0.498,  deepest hole -0.460,  1-sigma level  0.052
Q1    1   0.9630  0.2328 -0.0777  11.00000  0.05    0.50
Q2    1   0.9122 -0.0252  0.4941  11.00000  0.05    0.49
Q3    1   0.0656  1.1195  0.1404  11.00000  0.05    0.42
Q4    1   0.4297  0.2529 -0.0948  11.00000  0.05    0.41
Q5    1   0.5039  1.1462  0.1442  11.00000  0.05    0.37
Q6    1   0.8208  0.2374  0.3640  11.00000  0.05    0.33
Q7    1   0.8118  0.3061  0.4026  11.00000  0.05    0.30
Q8    1   0.8544  0.4130  0.2913  11.00000  0.05    0.28
Q9    1   0.2812  0.8832  0.2490  11.00000  0.05    0.28
Q10   1   0.4239  0.2309 -0.1844  11.00000  0.05    0.28
Q11   1   0.3374  0.4382  0.3051  11.00000  0.05    0.27
Q12   1   0.8681  0.1011  0.4523  11.00000  0.05    0.26
Q13   1   0.3020  0.2630  0.3792  11.00000  0.05    0.26
Q14   1   0.8419  0.4348  0.3043  11.00000  0.05    0.26
Q15   1   0.3441  0.3461  0.3167  11.00000  0.05    0.25
Q16   1   0.3355  0.4347  0.1008  11.00000  0.05    0.25
Q17   1   0.8784  0.1842  0.5024  11.00000  0.05    0.25
Q18   1   0.8000  0.4258  0.0946  11.00000  0.05    0.25
Q19   1   0.3238  0.2657  0.4483  11.00000  0.05    0.25
Q20   1   0.4381  0.2550 -0.1717  11.00000  0.05    0.25
Q21   1   0.8326  0.3166  0.0729  11.00000  0.05    0.23
Q22   1   0.8250  0.2452  0.4507  11.00000  0.05    0.23
Q23   1   0.0851  1.2003  0.1710  11.00000  0.05    0.22
Q24   1   0.3528  0.3438  0.0696  11.00000  0.05    0.22
Q25   1   0.5959  1.0109  0.2488  11.00000  0.05    0.21

REM The information below was added by Olex2.
REM
REM R1 = 0.0479 for 8712 Fo > 4sig(Fo) and 0.0491 for all 16767 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.50, deepest hole -0.46
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0491
REM R1_gt = 0.0479
REM wR_ref = 0.1322
REM GOOF = 1.021
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 16767
REM Reflections_gt = 8712
REM Parameters = n/a
REM Hole = 0.50
REM Peak = -0.46
REM Flack = n/a

;
_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.
;
_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 953212'