# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_CMC0966
_audit_creation_date             14-05-12
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'CMC0966_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   14.1468(13)
_cell_length_b                   14.5133(13)
_cell_length_c                   16.7542(15)
_cell_angle_alpha                103.7800(10)
_cell_angle_beta                 102.6190(10)
_cell_angle_gamma                99.9070(10)
_cell_volume                     3167.8(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C130 H130 Cl1 N10 O4 
# Dc =      1.01 Fooo =   1029.00 Mu =      0.81 M =    965.99
# Found Formula = C130 H130 Cl1 N10.00 O4 
# Dc =      1.01 FOOO =   1029.00 Mu =      0.81 M =    965.99

_chemical_formula_sum            'C130 H130 Cl1 N10.00 O4'
_chemical_formula_moiety         'C130 H130 Cl1 N10.00 O4'
_chemical_compound_source        ?
_chemical_formula_weight         1931.98


_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      3
_cell_measurement_theta_max      16
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_max          0.030

_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1029
_exptl_absorpt_coefficient_mu    0.081

# Sheldrick geometric approximatio 1.00 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_radiation_monochromator  'Si 1 1 1 and 3 1 1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_measurement_method       'phi scans'
_diffrn_measurement_details      '0.5 degree frames measured for 1s each'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            15279
_reflns_number_total             15279
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15279 
# Theoretical number of reflections is about 32372 


_diffrn_reflns_theta_min         0.864
_diffrn_reflns_theta_max         16.151
_diffrn_measured_fraction_theta_max 0.943

_diffrn_reflns_theta_full        14.536
_diffrn_measured_fraction_theta_full 0.948


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              -19
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      5.56

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.04
_refine_diff_density_max         0.99


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         15259
_refine_ls_number_restraints     1055
_refine_ls_number_parameters     959
_oxford_refine_ls_R_factor_ref   0.1806
_refine_ls_wR_factor_ref         0.4452
_refine_ls_goodness_of_fit_ref   1.0520
_refine_ls_shift/su_max          0.0460670
_refine_ls_shift/su_mean         0.0028411


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15264
_refine_ls_R_factor_all          0.1806
_refine_ls_wR_factor_all         0.4455

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10461
_refine_ls_R_factor_gt           0.1546
_refine_ls_wR_factor_gt          0.3955

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 18.3 24.6 7.09 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.5000 0.0000 0.5000 0.0674 1.0000 Uani DS U . . . .
O1 O 0.4811(11) -0.0192(10) 0.5784(5) 0.0761 0.188(6) Uani D U P 1 3 .
O2 O 0.5483(10) 0.1049(3) 0.5239(9) 0.0818 0.188(6) Uani D U P 1 3 .
O3 O 0.5679(8) -0.0521(10) 0.4626(9) 0.0799 0.188(6) Uani D U P 1 3 .
O4 O 0.4027(5) -0.0336(10) 0.4351(7) 0.0865 0.188(6) Uani D U P 1 3 .
O11 O 0.4401(7) 0.0063(8) 0.5621(5) 0.0948 0.312(6) Uani D U P 1 4 .
O21 O 0.4990(8) -0.1042(2) 0.4686(7) 0.0913 0.312(6) Uani D U P 1 4 .
O31 O 0.6060(2) 0.0523(7) 0.5331(7) 0.1032 0.312(6) Uani D U P 1 4 .
O41 O 0.4549(8) 0.0457(7) 0.4362(5) 0.1123 0.312(6) Uani D U P 1 4 .
N1 N 0.8793(10) 0.4870(8) 0.8502(8) 0.067(2) 0.398(3) Uiso D . P 1 1 .
N2 N 1.0806(7) -0.0425(6) 0.6174(9) 0.078(4) 0.398(3) Uiso D . P 1 1 .
N3 N 0.6100(9) -0.3933(6) 0.1253(8) 0.071(2) 0.398(3) Uiso D . P 1 1 .
N4 N 0.1839(6) -0.0280(8) 0.0344(5) 0.0601(19) 0.398(3) Uiso D . P 1 1 .
N5 N 0.3099(6) 0.4949(5) 0.4734(5) 0.064(2) 0.398(3) Uiso D . P 1 1 .
N501 N 0.9121(5) 0.4698(6) 0.8494(5) 0.0846 0.602(3) Uani D . P 1 2 .
N502 N 1.0676(4) -0.0796(4) 0.5871(4) 0.0663 0.602(3) Uani D . P 1 2 .
N503 N 0.5874(5) -0.3768(4) 0.1011(3) 0.0593 0.602(3) Uani D . P 1 2 .
N504 N 0.1596(4) -0.0036(5) 0.0486(4) 0.0695 0.602(3) Uani D . P 1 2 .
N505 N 0.3405(6) 0.5164(4) 0.5096(3) 0.0642 0.602(3) Uani D . P 1 2 .
C1 C 0.8383(9) 0.4155(7) 0.7973(6) 0.067(2) 0.398(3) Uiso D . P 1 1 .
C2 C 0.7875(7) 0.3232(7) 0.7375(7) 0.067(2) 0.398(3) Uiso D . P 1 1 .
C3 C 0.8484(5) 0.2499(5) 0.7362(4) 0.0462(18) 0.398(3) Uiso D . P 1 1 .
C4 C 0.8254(5) 0.1671(5) 0.6664(4) 0.0479(18) 0.398(3) Uiso D . P 1 1 .
C5 C 0.8818(5) 0.0967(4) 0.6641(4) 0.0465(19) 0.398(3) Uiso D . P 1 1 .
C6 C 0.9648(6) 0.1105(5) 0.7350(5) 0.042(2) 0.398(3) Uiso D . P 1 1 .
C7 C 0.9910(4) 0.1870(4) 0.8031(3) 0.058(7) 0.398(3) Uiso D . P 1 1 .
C8 C 0.9323(6) 0.2622(4) 0.8041(4) 0.040(2) 0.398(3) Uiso D . P 1 1 .
C9 C 1.08371(19) 0.2112(2) 0.87949(16) 0.0461 1.0000 Uani D U . . . .
C10 C 1.0821(3) 0.1284(3) 0.9196(3) 0.0819 1.0000 Uani D U . . . .
C11 C 1.1774(4) 0.2270(4) 0.8505(3) 0.0929 1.0000 Uani D . . . . .
C12 C 1.0860(4) 0.3040(3) 0.9470(3) 0.0820 1.0000 Uani D . . . . .
C13 C 0.8473(6) 0.0122(6) 0.5891(5) 0.0519(19) 0.398(3) Uiso D . P 1 1 .
C14 C 0.9959(2) -0.0516(3) 0.5897(2) 0.0520 1.0000 Uani D . . . . .
C15 C 0.8938(5) -0.0540(5) 0.5563(4) 0.051(2) 0.398(3) Uiso D . P 1 1 .
C16 C 0.8429(5) -0.1384(4) 0.4785(4) 0.0483(18) 0.398(3) Uiso D . P 1 1 .
C17 C 0.7504(5) -0.1413(5) 0.4268(5) 0.052(2) 0.398(3) Uiso D . P 1 1 .
C18 C 0.6997(5) -0.2215(5) 0.3554(5) 0.048(2) 0.398(3) Uiso D . P 1 1 .
C19 C 0.7437(6) -0.3019(5) 0.3367(5) 0.0391(19) 0.398(3) Uiso D . P 1 1 .
C20 C 0.8298(6) -0.3048(5) 0.3832(6) 0.053(4) 0.398(3) Uiso D . P 1 1 .
C21 C 0.8847(4) -0.2178(5) 0.4572(5) 0.042(2) 0.398(3) Uiso D . P 1 1 .
C22 C 0.8962(5) -0.3782(4) 0.3754(4) 0.073(3) 0.398(3) Uiso D . P 1 1 .
C23 C 0.9113(6) -0.4176(5) 0.4539(5) 0.0374(14) 0.398(3) Uiso D . P 1 1 .
C24 C 0.9975(7) -0.3292(8) 0.3699(7) 0.073(3) 0.398(3) Uiso D . P 1 1 .
C25 C 0.8481(8) -0.4637(7) 0.2955(6) 0.083(4) 0.398(3) Uiso D . P 1 1 .
C26 C 0.6048(7) -0.2141(6) 0.3058(6) 0.064(2) 0.398(3) Uiso D . P 1 1 .
C27 C 0.5868(2) -0.3308(2) 0.16802(19) 0.0464 1.0000 Uani D . . . . .
C28 C 0.5539(6) -0.2599(7) 0.2236(3) 0.071(2) 0.398(3) Uiso D . P 1 1 .
C29 C 0.4573(4) -0.2418(5) 0.1812(4) 0.0448(18) 0.398(3) Uiso D . P 1 1 .
C30 C 0.4226(5) -0.1630(5) 0.2203(4) 0.0460(17) 0.398(3) Uiso D . P 1 1 .
C31 C 0.3322(4) -0.1435(4) 0.1804(4) 0.0412(17) 0.398(3) Uiso D . P 1 1 .
C32 C 0.2729(5) -0.2089(6) 0.1007(5) 0.039(2) 0.398(3) Uiso D . P 1 1 .
C33 C 0.3010(4) -0.2842(4) 0.0598(3) 0.021(3) 0.398(3) Uiso D . P 1 1 .
C34 C 0.3985(6) -0.3028(6) 0.1013(5) 0.045(3) 0.398(3) Uiso D . P 1 1 .
C35 C 0.2460(7) -0.3560(6) -0.0285(5) 0.065(4) 0.398(3) Uiso D . P 1 1 .
C36 C 0.2787(12) -0.4520(8) -0.0379(9) 0.065(4) 0.398(3) Uiso D . P 1 1 .
C37 C 0.2689(16) -0.3131(12) -0.0985(6) 0.093(6) 0.398(3) Uiso D . P 1 1 .
C38 C 0.1338(8) -0.3770(12) -0.0400(11) 0.093(6) 0.398(3) Uiso D . P 1 1 .
C39 C 0.3055(6) -0.0587(6) 0.2274(5) 0.0491(18) 0.398(3) Uiso D . P 1 1 .
C40 C 0.2086(2) -0.0169(2) 0.10748(19) 0.0493 1.0000 Uani D . . . . .
C41 C 0.2477(6) -0.0028(4) 0.1971(4) 0.0601(19) 0.398(3) Uiso D . P 1 1 .
C42 C 0.2337(4) 0.0877(4) 0.2503(4) 0.0425(17) 0.398(3) Uiso D . P 1 1 .
C43 C 0.3003(5) 0.1367(5) 0.3302(5) 0.0475(18) 0.398(3) Uiso D . P 1 1 .
C44 C 0.2867(5) 0.2219(5) 0.3829(4) 0.0451(19) 0.398(3) Uiso D . P 1 1 .
C45 C 0.2020(5) 0.2569(5) 0.3548(4) 0.040(2) 0.398(3) Uiso D . P 1 1 .
C46 C 0.1356(6) 0.2138(7) 0.2810(6) 0.057(6) 0.398(3) Uiso D . P 1 1 .
C47 C 0.1540(5) 0.1267(5) 0.2233(4) 0.041(2) 0.398(3) Uiso D . P 1 1 .
C48 C 0.0460(4) 0.2510(4) 0.2423(4) 0.036(3) 0.398(3) Uiso D . P 1 1 .
C49 C -0.0308(7) 0.1681(7) 0.1723(6) 0.077(3) 0.398(3) Uiso D . P 1 1 .
C50 C 0.0797(9) 0.3317(7) 0.2040(7) 0.077(3) 0.398(3) Uiso D . P 1 1 .
C51 C -0.0033(7) 0.2914(7) 0.3109(6) 0.070(3) 0.398(3) Uiso D . P 1 1 .
C52 C 0.3648(6) 0.2690(6) 0.4619(5) 0.0502(19) 0.398(3) Uiso D . P 1 1 .
C53 C 0.3506(3) 0.4370(2) 0.49347(18) 0.0464 1.0000 Uani D . . . . .
C54 C 0.3938(5) 0.3616(3) 0.5114(5) 0.050(2) 0.398(3) Uiso D . P 1 1 .
C55 C 0.4782(5) 0.3957(5) 0.5900(4) 0.0478(18) 0.398(3) Uiso D . P 1 1 .
C56 C 0.5502(6) 0.3424(5) 0.6031(4) 0.0505(19) 0.398(3) Uiso D . P 1 1 .
C57 C 0.6290(5) 0.3721(5) 0.6785(4) 0.049(2) 0.398(3) Uiso D . P 1 1 .
C58 C 0.6321(6) 0.4558(6) 0.7437(5) 0.050(2) 0.398(3) Uiso D . P 1 1 .
C59 C 0.5650(7) 0.5075(6) 0.7366(5) 0.084(9) 0.398(3) Uiso D . P 1 1 .
C60 C 0.4871(6) 0.4806(5) 0.6536(5) 0.045(2) 0.398(3) Uiso D . P 1 1 .
C61 C 0.5684(4) 0.6052(4) 0.7973(3) 0.0476(15) 0.398(3) Uiso D . P 1 1 .
C62 C 0.4644(6) 0.6108(6) 0.8055(6) 0.053(2) 0.398(3) Uiso D . P 1 1 .
C63 C 0.6083(6) 0.6879(6) 0.7644(6) 0.0477(15) 0.398(3) Uiso D . P 1 1 .
C64 C 0.6359(8) 0.6179(7) 0.8856(6) 0.100(5) 0.398(3) Uiso D . P 1 1 .
C65 C 0.6974(7) 0.3096(7) 0.6847(5) 0.060(2) 0.398(3) Uiso D . P 1 1 .
C501 C 0.8428(3) 0.4161(3) 0.7999(4) 0.0430 0.602(3) Uani D . P 1 2 .
C502 C 0.7623(4) 0.3466(3) 0.7343(3) 0.0405 0.602(3) Uani D . P 1 2 .
C503 C 0.8451(3) 0.2035(3) 0.7140(2) 0.0399 0.602(3) Uani D . P 1 2 .
C504 C 0.8408(3) 0.1222(3) 0.6481(2) 0.0421 0.602(3) Uani D . P 1 2 .
C505 C 0.9120(3) 0.0657(3) 0.6556(2) 0.0381 0.602(3) Uani D . P 1 2 .
C506 C 0.9911(3) 0.0970(3) 0.7297(3) 0.0365 0.602(3) Uani D . P 1 2 .
C507 C 0.9963(3) 0.1833(3) 0.7996(3) 0.0366 0.602(3) Uani D . P 1 2 .
C508 C 0.9237(4) 0.2300(4) 0.7898(3) 0.0410 0.602(3) Uani D . P 1 2 .
C513 C 0.8182(4) -0.0714(4) 0.5269(3) 0.0464 0.602(3) Uani D . P 1 2 .
C515 C 0.9033(2) -0.0238(3) 0.5868(3) 0.0371 0.602(3) Uani D . P 1 2 .
C516 C 0.7946(3) -0.1606(3) 0.4559(2) 0.0434 0.602(3) Uani D . P 1 2 .
C517 C 0.7097(3) -0.1733(3) 0.3894(3) 0.0455 0.602(3) Uani D . P 1 2 .
C518 C 0.6805(3) -0.2540(3) 0.3170(2) 0.0415 0.602(3) Uani D . P 1 2 .
C519 C 0.7384(4) -0.3246(3) 0.3135(3) 0.0412 0.602(3) Uani D . P 1 2 .
C520 C 0.8253(4) -0.3133(4) 0.3835(3) 0.0435 0.602(3) Uani D U P 1 2 .
C521 C 0.8492(3) -0.2334(4) 0.4511(2) 0.0404 0.602(3) Uani D . P 1 2 .
C522 C 0.8817(3) -0.3944(3) 0.3712(2) 0.0390 0.602(3) Uani D U P 1 2 .
C523 C 0.9447(6) -0.3954(6) 0.4569(4) 0.0755 0.602(3) Uani D U P 1 2 .
C524 C 0.9488(5) -0.3784(5) 0.3155(4) 0.0655 0.602(3) Uani D U P 1 2 .
C525 C 0.8078(5) -0.4946(4) 0.3288(5) 0.0904 0.602(3) Uani D . P 1 2 .
C526 C 0.5171(4) -0.2181(4) 0.2583(3) 0.0463 0.602(3) Uani D . P 1 2 .
C528 C 0.5879(3) -0.2673(3) 0.2476(3) 0.0416 0.602(3) Uani D . P 1 2 .
C529 C 0.4284(3) -0.2173(3) 0.1957(2) 0.0394 0.602(3) Uani D . P 1 2 .
C530 C 0.3865(4) -0.1363(3) 0.2164(2) 0.0425 0.602(3) Uani D . P 1 2 .
C531 C 0.3030(3) -0.1254(3) 0.1601(2) 0.0376 0.602(3) Uani D . P 1 2 .
C532 C 0.2612(3) -0.1984(4) 0.0822(3) 0.0382 0.602(3) Uani D . P 1 2 .
C533 C 0.3021(4) -0.2865(4) 0.0619(3) 0.0621 0.602(3) Uani D . P 1 2 .
C534 C 0.3816(4) -0.2915(3) 0.1176(3) 0.0356 0.602(3) Uani D . P 1 2 .
C535 C 0.2474(3) -0.3568(3) -0.0273(2) 0.0349 0.602(3) Uani D U P 1 2 .
C536 C 0.2961(5) -0.4439(4) -0.0460(4) 0.0477 0.602(3) Uani D U P 1 2 .
C537 C 0.2519(7) -0.3040(4) -0.0957(3) 0.0520 0.602(3) Uani D . P 1 2 .
C538 C 0.1379(4) -0.3958(5) -0.0324(4) 0.0494 0.602(3) Uani D U P 1 2 .
C539 C 0.2834(3) 0.0210(4) 0.2617(3) 0.0422 0.602(3) Uani D . P 1 2 .
C541 C 0.2620(3) -0.0382(3) 0.18162(18) 0.0380 0.602(3) Uani D . P 1 2 .
C542 C 0.2529(3) 0.1114(3) 0.2918(2) 0.0374 0.602(3) Uani D . P 1 2 .
C543 C 0.3167(3) 0.1784(3) 0.3672(3) 0.0411 0.602(3) Uani D . P 1 2 .
C544 C 0.2971(3) 0.2690(3) 0.4016(2) 0.0370 0.602(3) Uani D . P 1 2 .
C545 C 0.2109(3) 0.2908(3) 0.3583(3) 0.0351 0.602(3) Uani D . P 1 2 .
C546 C 0.1421(4) 0.2197(4) 0.2810(3) 0.0340 0.602(3) Uani D . P 1 2 .
C547 C 0.1650(3) 0.1340(3) 0.2524(3) 0.0381 0.602(3) Uani D . P 1 2 .
C548 C 0.0473(3) 0.2453(3) 0.2354(2) 0.0478 0.602(3) Uani D . P 1 2 .
C549 C 0.0390(5) 0.3452(5) 0.2850(4) 0.0797 0.602(3) Uani D U P 1 2 .
C550 C -0.0447(5) 0.1695(5) 0.2288(5) 0.0788 0.602(3) Uani D . P 1 2 .
C551 C 0.0506(5) 0.2480(6) 0.1464(4) 0.0735 0.602(3) Uani D U P 1 2 .
C552 C 0.4385(4) 0.3160(4) 0.5320(3) 0.0508 0.602(3) Uani D . P 1 2 .
C554 C 0.3662(3) 0.3397(3) 0.4810(2) 0.0394 0.602(3) Uani D . P 1 2 .
C555 C 0.5132(3) 0.3748(3) 0.6114(3) 0.0436 0.602(3) Uani D . P 1 2 .
C556 C 0.5982(4) 0.3388(3) 0.6345(3) 0.0447 0.602(3) Uani D . P 1 2 .
C557 C 0.6740(3) 0.3871(3) 0.7098(2) 0.0419 0.602(3) Uani D . P 1 2 .
C558 C 0.6633(3) 0.4745(3) 0.7618(3) 0.0430 0.602(3) Uani D . P 1 2 .
C559 C 0.5742(4) 0.5118(3) 0.7386(3) 0.0364 0.602(3) Uani D . P 1 2 .
C560 C 0.5031(3) 0.4598(4) 0.6671(3) 0.0425 0.602(3) Uani D . P 1 2 .
C561 C 0.5715(3) 0.6067(3) 0.8040(2) 0.0549 0.602(3) Uani D U P 1 2 .
C562 C 0.4715(6) 0.6333(5) 0.7781(5) 0.0802 0.602(3) Uani D U P 1 2 .
C563 C 0.6540(6) 0.6906(4) 0.8077(5) 0.0714 0.602(3) Uani D U P 1 2 .
C564 C 0.5855(6) 0.5926(5) 0.8936(4) 0.0775 0.602(3) Uani D U P 1 2 .
C565 C 0.7652(4) 0.2542(4) 0.6987(3) 0.0466 0.602(3) Uani D . P 1 2 .
H41 H 0.7703 0.1585 0.6190 0.0568 0.398(3) Uiso R . P 1 1 .
H61 H 1.0030 0.0625 0.7332 0.0489 0.398(3) Uiso R . P 1 1 .
H81 H 0.9517 0.3196 0.8510 0.0469 0.398(3) Uiso R . P 1 1 .
H101 H 1.1397 0.1442 0.9664 0.0982 1.0000 Uiso R . . . . .
H102 H 1.0817 0.0705 0.8785 0.0982 1.0000 Uiso R . . . . .
H103 H 1.0240 0.1186 0.9391 0.0982 1.0000 Uiso R . . . . .
H111 H 1.2341 0.2418 0.8980 0.1117 1.0000 Uiso R . . . . .
H112 H 1.1773 0.1694 0.8092 0.1117 1.0000 Uiso R . . . . .
H113 H 1.1797 0.2797 0.8260 0.1117 1.0000 Uiso R . . . . .
H121 H 1.1435 0.3181 0.9936 0.0980 1.0000 Uiso R . . . . .
H122 H 1.0279 0.2947 0.9666 0.0980 1.0000 Uiso R . . . . .
H123 H 1.0881 0.3569 0.9227 0.0980 1.0000 Uiso R . . . . .
H131 H 0.7799 0.0025 0.5578 0.0616 0.398(3) Uiso R . P 1 1 .
H171 H 0.7207 -0.0876 0.4400 0.0622 0.398(3) Uiso R . P 1 1 .
H191 H 0.7092 -0.3560 0.2884 0.0463 0.398(3) Uiso R . P 1 1 .
H211 H 0.9491 -0.2166 0.4900 0.0501 0.398(3) Uiso R . P 1 1 .
H231 H 0.9523 -0.4629 0.4483 0.0444 0.398(3) Uiso R . P 1 1 .
H232 H 0.9423 -0.3650 0.5042 0.0444 0.398(3) Uiso R . P 1 1 .
H233 H 0.8484 -0.4493 0.4574 0.0444 0.398(3) Uiso R . P 1 1 .
H241 H 1.0377 -0.3753 0.3651 0.0859 0.398(3) Uiso R . P 1 1 .
H242 H 1.0288 -0.2763 0.4199 0.0859 0.398(3) Uiso R . P 1 1 .
H243 H 0.9894 -0.3055 0.3212 0.0859 0.398(3) Uiso R . P 1 1 .
H251 H 0.8897 -0.5085 0.2915 0.0986 0.398(3) Uiso R . P 1 1 .
H252 H 0.7850 -0.4955 0.2986 0.0986 0.398(3) Uiso R . P 1 1 .
H253 H 0.8396 -0.4403 0.2467 0.0986 0.398(3) Uiso R . P 1 1 .
H261 H 0.5742 -0.1691 0.3357 0.0754 0.398(3) Uiso R . P 1 1 .
H301 H 0.4608 -0.1213 0.2749 0.0545 0.398(3) Uiso R . P 1 1 .
H321 H 0.2104 -0.1977 0.0758 0.0468 0.398(3) Uiso R . P 1 1 .
H341 H 0.4206 -0.3565 0.0730 0.0536 0.398(3) Uiso R . P 1 1 .
H361 H 0.2439 -0.4960 -0.0924 0.0711 0.398(3) Uiso R . P 1 1 .
H362 H 0.3483 -0.4401 -0.0321 0.0711 0.398(3) Uiso R . P 1 1 .
H363 H 0.2640 -0.4796 0.0053 0.0711 0.398(3) Uiso R . P 1 1 .
H371 H 0.2343 -0.3583 -0.1525 0.1054 0.398(3) Uiso R . P 1 1 .
H372 H 0.3386 -0.3007 -0.0929 0.1054 0.398(3) Uiso R . P 1 1 .
H373 H 0.2479 -0.2537 -0.0942 0.1054 0.398(3) Uiso R . P 1 1 .
H381 H 0.1004 -0.4217 -0.0946 0.1054 0.398(3) Uiso R . P 1 1 .
H382 H 0.1187 -0.4044 0.0032 0.1054 0.398(3) Uiso R . P 1 1 .
H383 H 0.1124 -0.3178 -0.0355 0.1054 0.398(3) Uiso R . P 1 1 .
H391 H 0.3326 -0.0398 0.2876 0.0581 0.398(3) Uiso R . P 1 1 .
H431 H 0.3561 0.1116 0.3497 0.0565 0.398(3) Uiso R . P 1 1 .
H451 H 0.1928 0.3141 0.3907 0.0475 0.398(3) Uiso R . P 1 1 .
H471 H 0.1106 0.0980 0.1674 0.0493 0.398(3) Uiso R . P 1 1 .
H491 H -0.0857 0.1920 0.1489 0.0924 0.398(3) Uiso R . P 1 1 .
H492 H -0.0531 0.1179 0.1960 0.0924 0.398(3) Uiso R . P 1 1 .
H493 H -0.0014 0.1427 0.1285 0.0924 0.398(3) Uiso R . P 1 1 .
H501 H 0.0237 0.3541 0.1804 0.0920 0.398(3) Uiso R . P 1 1 .
H502 H 0.1270 0.3843 0.2471 0.0920 0.398(3) Uiso R . P 1 1 .
H503 H 0.1094 0.3067 0.1604 0.0920 0.398(3) Uiso R . P 1 1 .
H511 H -0.0585 0.3141 0.2863 0.0827 0.398(3) Uiso R . P 1 1 .
H512 H 0.0437 0.3439 0.3543 0.0827 0.398(3) Uiso R . P 1 1 .
H513 H -0.0256 0.2415 0.3350 0.0827 0.398(3) Uiso R . P 1 1 .
H521 H 0.4018 0.2265 0.4822 0.0594 0.398(3) Uiso R . P 1 1 .
H561 H 0.5460 0.2845 0.5602 0.0598 0.398(3) Uiso R . P 1 1 .
H581 H 0.6849 0.4752 0.7948 0.0592 0.398(3) Uiso R . P 1 1 .
H601 H 0.4431 0.5219 0.6441 0.0536 0.398(3) Uiso R . P 1 1 .
H621 H 0.4675 0.6720 0.8435 0.0635 0.398(3) Uiso R . P 1 1 .
H622 H 0.4394 0.5597 0.8273 0.0635 0.398(3) Uiso R . P 1 1 .
H623 H 0.4215 0.6038 0.7512 0.0635 0.398(3) Uiso R . P 1 1 .
H631 H 0.6100 0.7484 0.8028 0.0570 0.398(3) Uiso R . P 1 1 .
H632 H 0.6736 0.6860 0.7596 0.0570 0.398(3) Uiso R . P 1 1 .
H633 H 0.5657 0.6812 0.7099 0.0570 0.398(3) Uiso R . P 1 1 .
H641 H 0.6374 0.6791 0.9229 0.1211 0.398(3) Uiso R . P 1 1 .
H642 H 0.7013 0.6159 0.8811 0.1211 0.398(3) Uiso R . P 1 1 .
H643 H 0.6115 0.5669 0.9077 0.1211 0.398(3) Uiso R . P 1 1 .
H651 H 0.6742 0.2472 0.6436 0.0709 0.398(3) Uiso R . P 1 1 .
H5041 H 0.7885 0.1044 0.5968 0.0510 0.602(3) Uiso R . P 1 2 .
H5061 H 1.0422 0.0622 0.7352 0.0440 0.602(3) Uiso R . P 1 2 .
H5081 H 0.9245 0.2836 0.8357 0.0494 0.602(3) Uiso R . P 1 2 .
H5131 H 0.7636 -0.0422 0.5310 0.0560 0.602(3) Uiso R . P 1 2 .
H5171 H 0.6710 -0.1259 0.3936 0.0547 0.602(3) Uiso R . P 1 2 .
H5191 H 0.7204 -0.3800 0.2648 0.0493 0.602(3) Uiso R . P 1 2 .
H5211 H 0.9054 -0.2256 0.4973 0.0485 0.602(3) Uiso R . P 1 2 .
H5231 H 0.9794 -0.4459 0.4484 0.0901 0.602(3) Uiso R . P 1 2 .
H5232 H 0.9914 -0.3343 0.4835 0.0901 0.602(3) Uiso R . P 1 2 .
H5233 H 0.9026 -0.4068 0.4924 0.0901 0.602(3) Uiso R . P 1 2 .
H5241 H 0.9834 -0.4291 0.3083 0.0783 0.602(3) Uiso R . P 1 2 .
H5242 H 0.9954 -0.3172 0.3416 0.0783 0.602(3) Uiso R . P 1 2 .
H5243 H 0.9102 -0.3786 0.2613 0.0783 0.602(3) Uiso R . P 1 2 .
H5251 H 0.8437 -0.5442 0.3215 0.1074 0.602(3) Uiso R . P 1 2 .
H5252 H 0.7652 -0.5063 0.3638 0.1074 0.602(3) Uiso R . P 1 2 .
H5253 H 0.7688 -0.4952 0.2747 0.1074 0.602(3) Uiso R . P 1 2 .
H5261 H 0.5264 -0.1784 0.3147 0.0558 0.602(3) Uiso R . P 1 2 .
H5301 H 0.4157 -0.0879 0.2697 0.0512 0.602(3) Uiso R . P 1 2 .
H5321 H 0.2059 -0.1917 0.0420 0.0460 0.602(3) Uiso R . P 1 2 .
H5341 H 0.4086 -0.3471 0.1049 0.0430 0.602(3) Uiso R . P 1 2 .
H5361 H 0.2617 -0.4866 -0.1011 0.0565 0.602(3) Uiso R . P 1 2 .
H5362 H 0.2930 -0.4782 -0.0045 0.0565 0.602(3) Uiso R . P 1 2 .
H5363 H 0.3638 -0.4204 -0.0440 0.0565 0.602(3) Uiso R . P 1 2 .
H5371 H 0.2180 -0.3480 -0.1504 0.0634 0.602(3) Uiso R . P 1 2 .
H5372 H 0.3195 -0.2800 -0.0938 0.0634 0.602(3) Uiso R . P 1 2 .
H5373 H 0.2208 -0.2510 -0.0852 0.0634 0.602(3) Uiso R . P 1 2 .
H5381 H 0.1049 -0.4390 -0.0877 0.0604 0.602(3) Uiso R . P 1 2 .
H5382 H 0.1343 -0.4299 0.0091 0.0604 0.602(3) Uiso R . P 1 2 .
H5383 H 0.1065 -0.3430 -0.0218 0.0604 0.602(3) Uiso R . P 1 2 .
H5391 H 0.3238 0.0012 0.3046 0.0508 0.602(3) Uiso R . P 1 2 .
H5431 H 0.3745 0.1621 0.3957 0.0497 0.602(3) Uiso R . P 1 2 .
H5451 H 0.1969 0.3524 0.3792 0.0423 0.602(3) Uiso R . P 1 2 .
H5471 H 0.1199 0.0867 0.2035 0.0459 0.602(3) Uiso R . P 1 2 .
H5491 H -0.0196 0.3601 0.2564 0.0959 0.602(3) Uiso R . P 1 2 .
H5492 H 0.0359 0.3441 0.3409 0.0959 0.602(3) Uiso R . P 1 2 .
H5493 H 0.0957 0.3934 0.2887 0.0959 0.602(3) Uiso R . P 1 2 .
H5501 H -0.1025 0.1861 0.2008 0.0955 0.602(3) Uiso R . P 1 2 .
H5502 H -0.0481 0.1679 0.2845 0.0955 0.602(3) Uiso R . P 1 2 .
H5503 H -0.0411 0.1072 0.1972 0.0955 0.602(3) Uiso R . P 1 2 .
H5511 H -0.0082 0.2639 0.1191 0.0886 0.602(3) Uiso R . P 1 2 .
H5512 H 0.1073 0.2959 0.1497 0.0886 0.602(3) Uiso R . P 1 2 .
H5513 H 0.0545 0.1858 0.1145 0.0886 0.602(3) Uiso R . P 1 2 .
H5521 H 0.4423 0.2499 0.5139 0.0613 0.602(3) Uiso R . P 1 2 .
H5561 H 0.6044 0.2802 0.5981 0.0539 0.602(3) Uiso R . P 1 2 .
H5581 H 0.7143 0.5097 0.8125 0.0517 0.602(3) Uiso R . P 1 2 .
H5601 H 0.4435 0.4813 0.6533 0.0512 0.602(3) Uiso R . P 1 2 .
H5621 H 0.4707 0.6913 0.8184 0.0954 0.602(3) Uiso R . P 1 2 .
H5622 H 0.4196 0.5814 0.7768 0.0954 0.602(3) Uiso R . P 1 2 .
H5623 H 0.4618 0.6431 0.7231 0.0954 0.602(3) Uiso R . P 1 2 .
H5631 H 0.6515 0.7481 0.8478 0.0856 0.602(3) Uiso R . P 1 2 .
H5632 H 0.7170 0.6759 0.8244 0.0856 0.602(3) Uiso R . P 1 2 .
H5633 H 0.6449 0.7007 0.7528 0.0856 0.602(3) Uiso R . P 1 2 .
H5641 H 0.5836 0.6510 0.9329 0.0927 0.602(3) Uiso R . P 1 2 .
H5642 H 0.6483 0.5776 0.9106 0.0927 0.602(3) Uiso R . P 1 2 .
H5643 H 0.5340 0.5406 0.8928 0.0927 0.602(3) Uiso R . P 1 2 .
H5651 H 0.7059 0.2158 0.6568 0.0560 0.602(3) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.616(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . O2 2_656 1.4750(7) yes
Cl1 . O1 2_656 1.4750(7) yes
Cl1 . O3 2_656 1.4750(7) yes
Cl1 . O4 2_656 1.4750(7) yes
Cl1 . O1 . 1.4750(7) yes
Cl1 . O2 . 1.4750(7) yes
Cl1 . O3 . 1.4750(7) yes
Cl1 . O4 . 1.4750(7) yes
Cl1 . O11 2_656 1.4750(7) yes
Cl1 . O31 2_656 1.4750(7) yes
Cl1 . O41 2_656 1.4750(7) yes
Cl1 . O21 2_656 1.4750(7) yes
Cl1 . O11 . 1.4750(7) yes
Cl1 . O21 . 1.4750(7) yes
Cl1 . O31 . 1.4750(7) yes
Cl1 . O41 . 1.4750(7) yes
O1 . O3 2_656 1.5491(7) yes
O1 . O4 2_656 1.7752(8) yes
O1 . O2 2_656 1.7753(8) yes
O2 . O4 2_656 1.5491(7) yes
O2 . O3 2_656 1.7753(8) yes
O3 . O4 2_656 1.7753(8) yes
O11 . O31 2_656 1.5491(7) yes
O11 . O21 2_656 1.7753(8) yes
O11 . O41 2_656 1.7753(8) yes
O21 . O41 2_656 1.5491(7) yes
O21 . O31 2_656 1.7753(8) yes
O31 . O41 2_656 1.7753(8) yes
N1 . C1 . 1.152(9) yes
N2 . C14 . 1.159(8) yes
N3 . C27 . 1.157(8) yes
N4 . C40 . 1.161(7) yes
N5 . C53 . 1.169(8) yes
N501 . C501 . 1.154(6) yes
N502 . C14 . 1.162(6) yes
N503 . C27 . 1.162(5) yes
N504 . C40 . 1.152(6) yes
N505 . C53 . 1.161(6) yes
C1 . C2 . 1.425(9) yes
C2 . C3 . 1.478(8) yes
C2 . C65 . 1.336(11) yes
C3 . C4 . 1.396(6) yes
C3 . C8 . 1.404(6) yes
C4 . C5 . 1.398(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.423(6) yes
C5 . C13 . 1.455(7) yes
C6 . C7 . 1.321(6) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.480(6) yes
C7 . C9 . 1.541(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.508(4) yes
C9 . C11 . 1.508(5) yes
C9 . C12 . 1.530(5) yes
C9 . C10 . 1.508(4) yes
C9 . C11 . 1.508(5) yes
C9 . C12 . 1.530(5) yes
C9 . C507 . 1.526(3) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . C15 . 1.334(9) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.421(6) yes
C14 . C515 . 1.430(5) yes
C15 . C16 . 1.498(6) yes
C16 . C17 . 1.391(7) yes
C16 . C21 . 1.391(6) yes
C17 . C18 . 1.405(7) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.416(6) yes
C18 . C26 . 1.453(8) yes
C19 . C20 . 1.309(7) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.494(7) yes
C20 . C22 . 1.538(6) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.543(6) yes
C22 . C24 . 1.519(6) yes
C22 . C25 . 1.522(7) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . C28 . 1.350(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.429(7) yes
C27 . C528 . 1.424(4) yes
C28 . C29 . 1.493(6) yes
C29 . C30 . 1.398(6) yes
C29 . C34 . 1.401(6) yes
C30 . C31 . 1.415(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.421(6) yes
C31 . C39 . 1.450(7) yes
C32 . C33 . 1.316(6) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.502(6) yes
C33 . C35 . 1.538(6) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.526(7) yes
C35 . C37 . 1.521(7) yes
C35 . C38 . 1.524(7) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C41 . 1.351(9) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.433(7) yes
C40 . C541 . 1.436(4) yes
C41 . C42 . 1.473(7) yes
C42 . C43 . 1.397(6) yes
C42 . C47 . 1.384(6) yes
C43 . C44 . 1.407(6) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.412(6) yes
C44 . C52 . 1.453(7) yes
C45 . C46 . 1.313(7) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.497(7) yes
C46 . C48 . 1.536(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.525(6) yes
C48 . C50 . 1.519(6) yes
C48 . C51 . 1.523(6) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . C54 . 1.339(8) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.403(6) yes
C53 . C554 . 1.441(5) yes
C54 . C55 . 1.484(7) yes
C55 . C56 . 1.393(7) yes
C55 . C60 . 1.390(6) yes
C56 . C57 . 1.409(7) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.414(7) yes
C57 . C65 . 1.440(8) yes
C58 . C59 . 1.310(7) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.492(7) yes
C59 . C61 . 1.522(6) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.520(6) yes
C61 . C63 . 1.510(6) yes
C61 . C64 . 1.525(7) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . H651 . 0.950 no
C501 . C502 . 1.432(5) yes
C502 . C557 . 1.490(5) yes
C502 . C565 . 1.343(6) yes
C503 . C504 . 1.393(4) yes
C503 . C508 . 1.415(4) yes
C503 . C565 . 1.460(5) yes
C504 . C505 . 1.407(4) yes
C504 . H5041 . 0.950 no
C505 . C506 . 1.396(4) yes
C505 . C515 . 1.484(5) yes
C506 . C507 . 1.475(5) yes
C506 . H5061 . 0.950 no
C507 . C508 . 1.328(5) yes
C508 . H5081 . 0.950 no
C513 . C515 . 1.337(5) yes
C513 . C516 . 1.464(5) yes
C513 . H5131 . 0.950 no
C516 . C517 . 1.399(4) yes
C516 . C521 . 1.410(4) yes
C517 . C518 . 1.397(4) yes
C517 . H5171 . 0.950 no
C518 . C519 . 1.416(4) yes
C518 . C528 . 1.499(4) yes
C519 . C520 . 1.457(4) yes
C519 . H5191 . 0.950 no
C520 . C521 . 1.347(5) yes
C520 . C522 . 1.531(4) yes
C521 . H5211 . 0.950 no
C522 . C523 . 1.522(6) yes
C522 . C524 . 1.497(5) yes
C522 . C525 . 1.541(6) yes
C523 . H5231 . 0.950 no
C523 . H5232 . 0.950 no
C523 . H5233 . 0.950 no
C524 . H5241 . 0.950 no
C524 . H5242 . 0.950 no
C524 . H5243 . 0.950 no
C525 . H5251 . 0.950 no
C525 . H5252 . 0.950 no
C525 . H5253 . 0.950 no
C526 . C528 . 1.344(5) yes
C526 . C529 . 1.453(5) yes
C526 . H5261 . 0.950 no
C529 . C530 . 1.411(4) yes
C529 . C534 . 1.419(4) yes
C530 . C531 . 1.399(4) yes
C530 . H5301 . 0.950 no
C531 . C532 . 1.402(5) yes
C531 . C541 . 1.482(5) yes
C532 . C533 . 1.489(5) yes
C532 . H5321 . 0.950 no
C533 . C534 . 1.320(5) yes
C533 . C535 . 1.539(4) yes
C534 . H5341 . 0.950 no
C535 . C536 . 1.541(5) yes
C535 . C537 . 1.529(5) yes
C535 . C538 . 1.531(5) yes
C536 . H5361 . 0.950 no
C536 . H5362 . 0.950 no
C536 . H5363 . 0.950 no
C537 . H5371 . 0.950 no
C537 . H5372 . 0.950 no
C537 . H5373 . 0.950 no
C538 . H5381 . 0.950 no
C538 . H5382 . 0.950 no
C538 . H5383 . 0.950 no
C539 . C541 . 1.347(5) yes
C539 . C542 . 1.462(5) yes
C539 . H5391 . 0.950 no
C542 . C543 . 1.403(4) yes
C542 . C547 . 1.405(4) yes
C543 . C544 . 1.404(4) yes
C543 . H5431 . 0.950 no
C544 . C545 . 1.403(4) yes
C544 . C554 . 1.488(5) yes
C545 . C546 . 1.469(5) yes
C545 . H5451 . 0.950 no
C546 . C547 . 1.343(4) yes
C546 . C548 . 1.542(4) yes
C547 . H5471 . 0.950 no
C548 . C549 . 1.527(6) yes
C548 . C550 . 1.517(6) yes
C548 . C551 . 1.512(6) yes
C549 . H5491 . 0.950 no
C549 . H5492 . 0.950 no
C549 . H5493 . 0.950 no
C550 . H5501 . 0.950 no
C550 . H5502 . 0.950 no
C550 . H5503 . 0.950 no
C551 . H5511 . 0.950 no
C551 . H5512 . 0.950 no
C551 . H5513 . 0.950 no
C552 . C554 . 1.331(5) yes
C552 . C555 . 1.465(5) yes
C552 . H5521 . 0.950 no
C555 . C556 . 1.407(4) yes
C555 . C560 . 1.408(4) yes
C556 . C557 . 1.401(4) yes
C556 . H5561 . 0.950 no
C557 . C558 . 1.411(4) yes
C558 . C559 . 1.466(5) yes
C558 . H5581 . 0.950 no
C559 . C560 . 1.342(5) yes
C559 . C561 . 1.555(4) yes
C560 . H5601 . 0.950 no
C561 . C562 . 1.528(6) yes
C561 . C563 . 1.514(6) yes
C561 . C564 . 1.539(6) yes
C562 . H5621 . 0.950 no
C562 . H5622 . 0.950 no
C562 . H5623 . 0.950 no
C563 . H5631 . 0.950 no
C563 . H5632 . 0.950 no
C563 . H5633 . 0.950 no
C564 . H5641 . 0.950 no
C564 . H5642 . 0.950 no
C564 . H5643 . 0.950 no
C565 . H5651 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 2_656 Cl1 . O1 2_656 106.007(10) yes
O2 2_656 Cl1 . O3 2_656 106.006(10) yes
O1 2_656 Cl1 . O3 2_656 116.647(10) yes
O2 2_656 Cl1 . O4 2_656 116.648(11) yes
O1 2_656 Cl1 . O4 2_656 106.007(10) yes
O3 2_656 Cl1 . O4 2_656 106.007(11) yes
O2 2_656 Cl1 . O1 . 73.993(10) yes
O1 2_656 Cl1 . O1 . 179.992 yes
O3 2_656 Cl1 . O1 . 63.353(11) yes
O4 2_656 Cl1 . O1 . 73.993(13) yes
O2 2_656 Cl1 . O2 . 179.992 yes
O1 2_656 Cl1 . O2 . 73.993(12) yes
O3 2_656 Cl1 . O2 . 73.994(12) yes
O4 2_656 Cl1 . O2 . 63.352(10) yes
O1 . Cl1 . O2 . 106.007(12) yes
O2 2_656 Cl1 . O3 . 73.994(10) yes
O1 2_656 Cl1 . O3 . 63.353(10) yes
O3 2_656 Cl1 . O3 . 179.992 yes
O4 2_656 Cl1 . O3 . 73.993(11) yes
O1 . Cl1 . O3 . 116.647(10) yes
O2 2_656 Cl1 . O4 . 63.352(11) yes
O1 2_656 Cl1 . O4 . 73.993(10) yes
O3 2_656 Cl1 . O4 . 73.993(11) yes
O4 2_656 Cl1 . O4 . 179.992 yes
O1 . Cl1 . O4 . 106.007(10) yes
O2 . Cl1 . O3 . 106.006(10) yes
O2 . Cl1 . O4 . 116.648(11) yes
O3 . Cl1 . O4 . 106.007(11) yes
O11 2_656 Cl1 . O31 2_656 116.648(12) yes
O11 2_656 Cl1 . O41 2_656 106.006(11) yes
O31 2_656 Cl1 . O41 2_656 106.007(10) yes
O11 2_656 Cl1 . O21 2_656 106.006(10) yes
O31 2_656 Cl1 . O21 2_656 106.006(12) yes
O41 2_656 Cl1 . O21 2_656 116.648(12) yes
O11 2_656 Cl1 . O11 . 179.992 yes
O31 2_656 Cl1 . O11 . 63.352(10) yes
O41 2_656 Cl1 . O11 . 73.994(11) yes
O21 2_656 Cl1 . O11 . 73.994(11) yes
O11 2_656 Cl1 . O21 . 73.994(10) yes
O31 2_656 Cl1 . O21 . 73.994(12) yes
O41 2_656 Cl1 . O21 . 63.352(12) yes
O21 2_656 Cl1 . O21 . 179.992 yes
O11 . Cl1 . O21 . 106.006(10) yes
O11 2_656 Cl1 . O31 . 63.352(12) yes
O31 2_656 Cl1 . O31 . 179.992 yes
O41 2_656 Cl1 . O31 . 73.993(11) yes
O21 2_656 Cl1 . O31 . 73.994(9) yes
O11 . Cl1 . O31 . 116.648(12) yes
O11 2_656 Cl1 . O41 . 73.994(11) yes
O31 2_656 Cl1 . O41 . 73.993(10) yes
O41 2_656 Cl1 . O41 . 179.992 yes
O21 2_656 Cl1 . O41 . 63.352(10) yes
O11 . Cl1 . O41 . 106.006(11) yes
O21 . Cl1 . O31 . 106.006(9) yes
O21 . Cl1 . O41 . 116.648(10) yes
O31 . Cl1 . O41 . 106.007(10) yes
O3 2_656 O1 . O4 2_656 90.000(13) yes
O3 2_656 O1 . O2 2_656 90.000(15) yes
O4 2_656 O1 . O2 2_656 90.000(15) yes
O3 2_656 O1 . Cl1 . 58.324(11) yes
O4 2_656 O1 . Cl1 . 53.003(9) yes
O2 2_656 O1 . Cl1 . 53.003(11) yes
O4 2_656 O2 . O1 2_656 90.000(15) yes
O4 2_656 O2 . O3 2_656 90.000(13) yes
O1 2_656 O2 . O3 2_656 90.000(15) yes
O4 2_656 O2 . Cl1 . 58.324(12) yes
O1 2_656 O2 . Cl1 . 53.003(10) yes
O3 2_656 O2 . Cl1 . 53.003(9) yes
O1 2_656 O3 . O4 2_656 90.000(13) yes
O1 2_656 O3 . O2 2_656 90.000(16) yes
O4 2_656 O3 . O2 2_656 90.000(13) yes
O1 2_656 O3 . Cl1 . 58.324(11) yes
O4 2_656 O3 . Cl1 . 53.003(9) yes
O2 2_656 O3 . Cl1 . 53.003(10) yes
O2 2_656 O4 . O1 2_656 90.001(13) yes
O2 2_656 O4 . O3 2_656 90.001(13) yes
O1 2_656 O4 . O3 2_656 90.000(15) yes
O2 2_656 O4 . Cl1 . 58.325(12) yes
O1 2_656 O4 . Cl1 . 53.004(10) yes
O3 2_656 O4 . Cl1 . 53.004(9) yes
O31 2_656 O11 . O21 2_656 89.999(13) yes
O31 2_656 O11 . O41 2_656 90.000(14) yes
O21 2_656 O11 . O41 2_656 89.999(15) yes
O31 2_656 O11 . Cl1 . 58.324(11) yes
O21 2_656 O11 . Cl1 . 53.002(10) yes
O41 2_656 O11 . Cl1 . 53.003(9) yes
O41 2_656 O21 . O31 2_656 90.000(15) yes
O41 2_656 O21 . O11 2_656 90.001(13) yes
O31 2_656 O21 . O11 2_656 90.001(12) yes
O41 2_656 O21 . Cl1 . 58.324(11) yes
O31 2_656 O21 . Cl1 . 53.003(10) yes
O11 2_656 O21 . Cl1 . 53.004(10) yes
O11 2_656 O31 . O41 2_656 90.001(13) yes
O11 2_656 O31 . O21 2_656 90.000(14) yes
O41 2_656 O31 . O21 2_656 90.000(15) yes
O11 2_656 O31 . Cl1 . 58.325(11) yes
O41 2_656 O31 . Cl1 . 53.003(10) yes
O21 2_656 O31 . Cl1 . 53.003(11) yes
O21 2_656 O41 . O31 2_656 90.000(13) yes
O21 2_656 O41 . O11 2_656 90.000(14) yes
O31 2_656 O41 . O11 2_656 90.001(15) yes
O21 2_656 O41 . Cl1 . 58.324(11) yes
O31 2_656 O41 . Cl1 . 53.003(10) yes
O11 2_656 O41 . Cl1 . 53.004(9) yes
N1 . C1 . C2 . 175.12(10) yes
C1 . C2 . C3 . 112.91(10) yes
C1 . C2 . C65 . 121.7(7) yes
C3 . C2 . C65 . 125.2(6) yes
C2 . C3 . C4 . 120.82(8) yes
C2 . C3 . C8 . 121.31(8) yes
C4 . C3 . C8 . 117.85(8) yes
C3 . C4 . C5 . 121.70(9) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 118.87(8) yes
C4 . C5 . C13 . 116.02(8) yes
C6 . C5 . C13 . 125.07(8) yes
C5 . C6 . C7 . 122.76(9) yes
C5 . C6 . H61 . 118.6 no
C7 . C6 . H61 . 118.6 no
C6 . C7 . C8 . 117.96(9) yes
C6 . C7 . C9 . 126.1(2) yes
C8 . C7 . C9 . 115.7(2) yes
C7 . C8 . C3 . 120.79(9) yes
C7 . C8 . H81 . 119.6 no
C3 . C8 . H81 . 119.6 no
C7 . C9 . C10 . 110.28(6) yes
C7 . C9 . C11 . 110.26(6) yes
C10 . C9 . C11 . 108.72(6) yes
C7 . C9 . C12 . 110.27(6) yes
C10 . C9 . C12 . 108.67(6) yes
C11 . C9 . C12 . 108.60(6) yes
C10 . C9 . C11 . 108.72(6) yes
C10 . C9 . C12 . 108.67(6) yes
C11 . C9 . C12 . 108.60(6) yes
C10 . C9 . C507 . 109.9(3) yes
C11 . C9 . C507 . 106.6(4) yes
C12 . C9 . C507 . 114.2(3) yes
C9 . C10 . H101 . 109.4 no
C9 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 109.6 no
C9 . C11 . H112 . 109.3 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C9 . C12 . H121 . 109.4 no
C9 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
C9 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C5 . C13 . C15 . 131.2(6) yes
C5 . C13 . H131 . 114.4 no
C15 . C13 . H131 . 114.4 no
N2 . C14 . C15 . 175.13(10) yes
N502 . C14 . C515 . 175.21(10) yes
C14 . C15 . C13 . 124.4(5) yes
C14 . C15 . C16 . 112.93(10) yes
C13 . C15 . C16 . 122.7(5) yes
C15 . C16 . C17 . 120.82(8) yes
C15 . C16 . C21 . 121.33(8) yes
C17 . C16 . C21 . 117.81(8) yes
C16 . C17 . C18 . 121.69(9) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.2 no
C17 . C18 . C19 . 118.90(8) yes
C17 . C18 . C26 . 116.03(8) yes
C19 . C18 . C26 . 125.07(8) yes
C18 . C19 . C20 . 122.74(9) yes
C18 . C19 . H191 . 118.6 no
C20 . C19 . H191 . 118.6 no
C19 . C20 . C21 . 117.96(9) yes
C19 . C20 . C22 . 133.6(3) yes
C21 . C20 . C22 . 108.2(3) yes
C20 . C21 . C16 . 120.81(9) yes
C20 . C21 . H211 . 119.6 no
C16 . C21 . H211 . 119.6 no
C20 . C22 . C23 . 110.28(6) yes
C20 . C22 . C24 . 110.25(6) yes
C23 . C22 . C24 . 108.66(6) yes
C20 . C22 . C25 . 110.28(6) yes
C23 . C22 . C25 . 108.68(6) yes
C24 . C22 . C25 . 108.64(6) yes
C22 . C23 . H231 . 109.5 no
C22 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.3 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 109.4 no
C22 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C22 . C25 . H251 . 109.5 no
C22 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C22 . C25 . H253 . 109.4 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C18 . C26 . C28 . 130.3(6) yes
C18 . C26 . H261 . 114.8 no
C28 . C26 . H261 . 114.9 no
N3 . C27 . C28 . 175.08(10) yes
N503 . C27 . C528 . 175.08(10) yes
C27 . C28 . C26 . 123.5(6) yes
C27 . C28 . C29 . 112.93(10) yes
C26 . C28 . C29 . 123.6(6) yes
C28 . C29 . C30 . 120.84(8) yes
C28 . C29 . C34 . 121.36(8) yes
C30 . C29 . C34 . 117.80(8) yes
C29 . C30 . C31 . 121.66(9) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . C32 . 118.88(8) yes
C30 . C31 . C39 . 116.04(8) yes
C32 . C31 . C39 . 125.02(8) yes
C31 . C32 . C33 . 122.80(9) yes
C31 . C32 . H321 . 118.6 no
C33 . C32 . H321 . 118.6 no
C32 . C33 . C34 . 117.98(9) yes
C32 . C33 . C35 . 127.2(4) yes
C34 . C33 . C35 . 114.8(4) yes
C33 . C34 . C29 . 120.78(9) yes
C33 . C34 . H341 . 119.6 no
C29 . C34 . H341 . 119.6 no
C33 . C35 . C36 . 110.29(6) yes
C33 . C35 . C37 . 110.25(6) yes
C36 . C35 . C37 . 108.66(6) yes
C33 . C35 . C38 . 110.27(6) yes
C36 . C35 . C38 . 108.67(6) yes
C37 . C35 . C38 . 108.65(6) yes
C35 . C36 . H361 . 109.6 no
C35 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.2 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.0 no
C35 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.7 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 109.7 no
C35 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 109.4 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C31 . C39 . C41 . 128.8(6) yes
C31 . C39 . H391 . 115.6 no
C41 . C39 . H391 . 115.6 no
N4 . C40 . C41 . 175.05(10) yes
N504 . C40 . C541 . 175.13(10) yes
C40 . C41 . C39 . 122.2(6) yes
C40 . C41 . C42 . 112.91(10) yes
C39 . C41 . C42 . 124.0(5) yes
C41 . C42 . C43 . 120.85(8) yes
C41 . C42 . C47 . 121.33(8) yes
C43 . C42 . C47 . 117.82(8) yes
C42 . C43 . C44 . 121.66(9) yes
C42 . C43 . H431 . 119.2 no
C44 . C43 . H431 . 119.2 no
C43 . C44 . C45 . 118.85(8) yes
C43 . C44 . C52 . 116.05(8) yes
C45 . C44 . C52 . 125.06(8) yes
C44 . C45 . C46 . 122.73(9) yes
C44 . C45 . H451 . 118.6 no
C46 . C45 . H451 . 118.6 no
C45 . C46 . C47 . 117.95(9) yes
C45 . C46 . C48 . 126.2(4) yes
C47 . C46 . C48 . 115.4(3) yes
C46 . C47 . C42 . 120.76(9) yes
C46 . C47 . H471 . 119.6 no
C42 . C47 . H471 . 119.6 no
C46 . C48 . C49 . 110.26(6) yes
C46 . C48 . C50 . 110.26(6) yes
C49 . C48 . C50 . 108.67(6) yes
C46 . C48 . C51 . 110.29(6) yes
C49 . C48 . C51 . 108.67(6) yes
C50 . C48 . C51 . 108.64(6) yes
C48 . C49 . H491 . 109.5 no
C48 . C49 . H492 . 109.2 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 109.5 no
C48 . C50 . H502 . 109.7 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 109.2 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 109.5 no
C48 . C51 . H512 . 109.2 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 109.7 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C44 . C52 . C54 . 131.5(6) yes
C44 . C52 . H521 . 114.3 no
C54 . C52 . H521 . 114.2 no
N5 . C53 . C54 . 175.12(10) yes
N505 . C53 . C554 . 175.18(10) yes
C53 . C54 . C52 . 124.1(5) yes
C53 . C54 . C55 . 112.89(10) yes
C52 . C54 . C55 . 123.0(5) yes
C54 . C55 . C56 . 120.87(8) yes
C54 . C55 . C60 . 121.36(8) yes
C56 . C55 . C60 . 117.76(8) yes
C55 . C56 . C57 . 121.59(9) yes
C55 . C56 . H561 . 119.2 no
C57 . C56 . H561 . 119.2 no
C56 . C57 . C58 . 118.81(8) yes
C56 . C57 . C65 . 116.05(8) yes
C58 . C57 . C65 . 125.02(8) yes
C57 . C58 . C59 . 122.71(9) yes
C57 . C58 . H581 . 118.7 no
C59 . C58 . H581 . 118.6 no
C58 . C59 . C60 . 117.96(9) yes
C58 . C59 . C61 . 126.8(4) yes
C60 . C59 . C61 . 114.1(4) yes
C59 . C60 . C55 . 120.71(9) yes
C59 . C60 . H601 . 119.7 no
C55 . C60 . H601 . 119.6 no
C59 . C61 . C62 . 110.27(6) yes
C59 . C61 . C63 . 110.25(6) yes
C62 . C61 . C63 . 108.68(6) yes
C59 . C61 . C64 . 110.28(6) yes
C62 . C61 . C64 . 108.67(6) yes
C63 . C61 . C64 . 108.64(6) yes
C61 . C62 . H621 . 109.5 no
C61 . C62 . H622 . 109.1 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . H623 . 109.8 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C61 . C63 . H631 . 109.5 no
C61 . C63 . H632 . 109.8 no
H631 . C63 . H632 . 109.5 no
C61 . C63 . H633 . 109.1 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C61 . C64 . H641 . 109.5 no
C61 . C64 . H642 . 109.1 no
H641 . C64 . H642 . 109.5 no
C61 . C64 . H643 . 109.8 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C57 . C65 . C2 . 131.8(6) yes
C57 . C65 . H651 . 114.1 no
C2 . C65 . H651 . 114.1 no
N501 . C501 . C502 . 175.10(10) yes
C501 . C502 . C557 . 112.89(10) yes
C501 . C502 . C565 . 124.0(3) yes
C557 . C502 . C565 . 123.1(3) yes
C504 . C503 . C508 . 118.85(7) yes
C504 . C503 . C565 . 116.03(8) yes
C508 . C503 . C565 . 125.10(8) yes
C503 . C504 . C505 . 121.61(8) yes
C503 . C504 . H5041 . 119.2 no
C505 . C504 . H5041 . 119.2 no
C504 . C505 . C506 . 117.81(7) yes
C504 . C505 . C515 . 120.91(8) yes
C506 . C505 . C515 . 121.28(8) yes
C505 . C506 . C507 . 120.78(9) yes
C505 . C506 . H5061 . 119.6 no
C507 . C506 . H5061 . 119.6 no
C9 . C507 . C506 . 117.6(3) yes
C9 . C507 . C508 . 124.4(3) yes
C506 . C507 . C508 . 118.01(8) yes
C503 . C508 . C507 . 122.77(9) yes
C503 . C508 . H5081 . 118.6 no
C507 . C508 . H5081 . 118.6 no
C515 . C513 . C516 . 131.3(4) yes
C515 . C513 . H5131 . 114.3 no
C516 . C513 . H5131 . 114.4 no
C505 . C515 . C14 . 112.87(9) yes
C505 . C515 . C513 . 123.4(3) yes
C14 . C515 . C513 . 123.7(3) yes
C513 . C516 . C517 . 116.03(8) yes
C513 . C516 . C521 . 125.09(8) yes
C517 . C516 . C521 . 118.87(7) yes
C516 . C517 . C518 . 121.71(8) yes
C516 . C517 . H5171 . 119.1 no
C518 . C517 . H5171 . 119.1 no
C517 . C518 . C519 . 117.85(7) yes
C517 . C518 . C528 . 120.69(8) yes
C519 . C518 . C528 . 121.39(8) yes
C518 . C519 . C520 . 120.81(9) yes
C518 . C519 . H5191 . 119.6 no
C520 . C519 . H5191 . 119.6 no
C519 . C520 . C521 . 117.99(8) yes
C519 . C520 . C522 . 115.5(2) yes
C521 . C520 . C522 . 126.5(2) yes
C516 . C521 . C520 . 122.72(9) yes
C516 . C521 . H5211 . 118.7 no
C520 . C521 . H5211 . 118.6 no
C520 . C522 . C523 . 110.29(6) yes
C520 . C522 . C524 . 110.24(6) yes
C523 . C522 . C524 . 108.68(6) yes
C520 . C522 . C525 . 110.31(6) yes
C523 . C522 . C525 . 108.64(6) yes
C524 . C522 . C525 . 108.64(6) yes
C522 . C523 . H5231 . 109.5 no
C522 . C523 . H5232 . 109.6 no
H5231 . C523 . H5232 . 109.5 no
C522 . C523 . H5233 . 109.3 no
H5231 . C523 . H5233 . 109.5 no
H5232 . C523 . H5233 . 109.5 no
C522 . C524 . H5241 . 109.5 no
C522 . C524 . H5242 . 109.3 no
H5241 . C524 . H5242 . 109.5 no
C522 . C524 . H5243 . 109.6 no
H5241 . C524 . H5243 . 109.5 no
H5242 . C524 . H5243 . 109.5 no
C522 . C525 . H5251 . 109.4 no
C522 . C525 . H5252 . 109.7 no
H5251 . C525 . H5252 . 109.5 no
C522 . C525 . H5253 . 109.3 no
H5251 . C525 . H5253 . 109.5 no
H5252 . C525 . H5253 . 109.5 no
C528 . C526 . C529 . 129.0(3) yes
C528 . C526 . H5261 . 115.5 no
C529 . C526 . H5261 . 115.5 no
C518 . C528 . C27 . 113.08(9) yes
C518 . C528 . C526 . 122.9(3) yes
C27 . C528 . C526 . 123.8(3) yes
C526 . C529 . C530 . 116.08(8) yes
C526 . C529 . C534 . 125.05(8) yes
C530 . C529 . C534 . 118.86(7) yes
C529 . C530 . C531 . 121.57(8) yes
C529 . C530 . H5301 . 119.2 no
C531 . C530 . H5301 . 119.2 no
C530 . C531 . C532 . 117.80(7) yes
C530 . C531 . C541 . 120.87(8) yes
C532 . C531 . C541 . 121.32(8) yes
C531 . C532 . C533 . 120.84(9) yes
C531 . C532 . H5321 . 119.6 no
C533 . C532 . H5321 . 119.6 no
C532 . C533 . C534 . 118.02(9) yes
C532 . C533 . C535 . 112.9(2) yes
C534 . C533 . C535 . 128.9(2) yes
C529 . C534 . C533 . 122.80(9) yes
C529 . C534 . H5341 . 118.6 no
C533 . C534 . H5341 . 118.6 no
C533 . C535 . C536 . 110.32(6) yes
C533 . C535 . C537 . 110.24(6) yes
C536 . C535 . C537 . 108.65(6) yes
C533 . C535 . C538 . 110.25(6) yes
C536 . C535 . C538 . 108.69(6) yes
C537 . C535 . C538 . 108.65(6) yes
C535 . C536 . H5361 . 109.4 no
C535 . C536 . H5362 . 109.8 no
H5361 . C536 . H5362 . 109.5 no
C535 . C536 . H5363 . 109.2 no
H5361 . C536 . H5363 . 109.5 no
H5362 . C536 . H5363 . 109.5 no
C535 . C537 . H5371 . 109.6 no
C535 . C537 . H5372 . 109.7 no
H5371 . C537 . H5372 . 109.5 no
C535 . C537 . H5373 . 109.2 no
H5371 . C537 . H5373 . 109.5 no
H5372 . C537 . H5373 . 109.5 no
C535 . C538 . H5381 . 109.4 no
C535 . C538 . H5382 . 109.2 no
H5381 . C538 . H5382 . 109.5 no
C535 . C538 . H5383 . 109.7 no
H5381 . C538 . H5383 . 109.5 no
H5382 . C538 . H5383 . 109.5 no
C541 . C539 . C542 . 129.0(3) yes
C541 . C539 . H5391 . 115.5 no
C542 . C539 . H5391 . 115.5 no
C531 . C541 . C40 . 112.87(9) yes
C531 . C541 . C539 . 122.9(3) yes
C40 . C541 . C539 . 123.8(3) yes
C539 . C542 . C543 . 116.06(8) yes
C539 . C542 . C547 . 125.08(8) yes
C543 . C542 . C547 . 118.85(7) yes
C542 . C543 . C544 . 121.62(8) yes
C542 . C543 . H5431 . 119.2 no
C544 . C543 . H5431 . 119.2 no
C543 . C544 . C545 . 117.83(7) yes
C543 . C544 . C554 . 120.87(8) yes
C545 . C544 . C554 . 121.30(8) yes
C544 . C545 . C546 . 120.84(8) yes
C544 . C545 . H5451 . 119.6 no
C546 . C545 . H5451 . 119.6 no
C545 . C546 . C547 . 117.99(8) yes
C545 . C546 . C548 . 119.6(2) yes
C547 . C546 . C548 . 122.4(2) yes
C542 . C547 . C546 . 122.76(9) yes
C542 . C547 . H5471 . 118.6 no
C546 . C547 . H5471 . 118.6 no
C546 . C548 . C549 . 110.30(6) yes
C546 . C548 . C550 . 110.26(6) yes
C549 . C548 . C550 . 108.67(6) yes
C546 . C548 . C551 . 110.26(6) yes
C549 . C548 . C551 . 108.65(6) yes
C550 . C548 . C551 . 108.65(6) yes
C548 . C549 . H5491 . 109.5 no
C548 . C549 . H5492 . 109.5 no
H5491 . C549 . H5492 . 109.5 no
C548 . C549 . H5493 . 109.4 no
H5491 . C549 . H5493 . 109.5 no
H5492 . C549 . H5493 . 109.5 no
C548 . C550 . H5501 . 109.5 no
C548 . C550 . H5502 . 109.4 no
H5501 . C550 . H5502 . 109.5 no
C548 . C550 . H5503 . 109.5 no
H5501 . C550 . H5503 . 109.5 no
H5502 . C550 . H5503 . 109.5 no
C548 . C551 . H5511 . 109.4 no
C548 . C551 . H5512 . 109.5 no
H5511 . C551 . H5512 . 109.5 no
C548 . C551 . H5513 . 109.5 no
H5511 . C551 . H5513 . 109.5 no
H5512 . C551 . H5513 . 109.5 no
C554 . C552 . C555 . 130.9(4) yes
C554 . C552 . H5521 . 114.5 no
C555 . C552 . H5521 . 114.6 no
C544 . C554 . C53 . 112.86(9) yes
C544 . C554 . C552 . 123.1(3) yes
C53 . C554 . C552 . 123.9(4) yes
C552 . C555 . C556 . 116.06(8) yes
C552 . C555 . C560 . 125.03(8) yes
C556 . C555 . C560 . 118.81(8) yes
C555 . C556 . C557 . 121.57(8) yes
C555 . C556 . H5561 . 119.2 no
C557 . C556 . H5561 . 119.2 no
C502 . C557 . C556 . 120.84(8) yes
C502 . C557 . C558 . 121.34(8) yes
C556 . C557 . C558 . 117.81(7) yes
C557 . C558 . C559 . 120.83(9) yes
C557 . C558 . H5581 . 119.6 no
C559 . C558 . H5581 . 119.6 no
C558 . C559 . C560 . 118.02(8) yes
C558 . C559 . C561 . 114.8(2) yes
C560 . C559 . C561 . 127.1(2) yes
C555 . C560 . C559 . 122.81(9) yes
C555 . C560 . H5601 . 118.6 no
C559 . C560 . H5601 . 118.6 no
C559 . C561 . C562 . 110.30(6) yes
C559 . C561 . C563 . 110.25(6) yes
C562 . C561 . C563 . 108.67(6) yes
C559 . C561 . C564 . 110.30(6) yes
C562 . C561 . C564 . 108.66(6) yes
C563 . C561 . C564 . 108.62(6) yes
C561 . C562 . H5621 . 109.5 no
C561 . C562 . H5622 . 108.9 no
H5621 . C562 . H5622 . 109.5 no
C561 . C562 . H5623 . 109.9 no
H5621 . C562 . H5623 . 109.5 no
H5622 . C562 . H5623 . 109.5 no
C561 . C563 . H5631 . 109.4 no
C561 . C563 . H5632 . 110.0 no
H5631 . C563 . H5632 . 109.5 no
C561 . C563 . H5633 . 109.0 no
H5631 . C563 . H5633 . 109.5 no
H5632 . C563 . H5633 . 109.5 no
C561 . C564 . H5641 . 109.5 no
C561 . C564 . H5642 . 109.0 no
H5641 . C564 . H5642 . 109.5 no
C561 . C564 . H5643 . 109.9 no
H5641 . C564 . H5643 . 109.5 no
H5642 . C564 . H5643 . 109.5 no
C503 . C565 . C502 . 130.2(3) yes
C503 . C565 . H5651 . 114.9 no
C502 . C565 . H5651 . 114.9 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C9 C507 C506 -60.2(5) . . . . no
C10 C9 C507 C508 118.1(5) . . . . no
C11 C9 C507 C506 57.4(5) . . . . no
C11 C9 C507 C508 -124.3(5) . . . . no
C12 C9 C507 C506 177.4(4) . . . . no
C12 C9 C507 C508 -4.3(6) . . . . no
C501 C502 C557 C556 165.0(4) . . . . no
C501 C502 C557 C558 -15.6(6) . . . . no
C565 C502 C557 C556 -15.5(7) . . . . no
C565 C502 C557 C558 163.9(5) . . . . no
C501 C502 C565 C503 -1.5(9) . . . . no
C557 C502 C565 C503 179.0(5) . . . . no
C508 C503 C504 C505 0.6(7) . . . . no
C565 C503 C504 C505 -178.5(4) . . . . no
C504 C503 C508 C507 3.1(8) . . . . no
C565 C503 C508 C507 -177.9(5) . . . . no
C504 C503 C565 C502 -157.3(5) . . . . no
C508 C503 C565 C502 23.6(9) . . . . no
C503 C504 C505 C506 -3.7(6) . . . . no
C503 C504 C505 C515 176.6(4) . . . . no
C504 C505 C506 C507 3.4(6) . . . . no
C515 C505 C506 C507 -176.9(4) . . . . no
C504 C505 C515 C14 158.9(4) . . . . no
C504 C505 C515 C513 -19.1(7) . . . . no
C506 C505 C515 C14 -20.8(6) . . . . no
C506 C505 C515 C513 161.2(5) . . . . no
C505 C506 C507 C9 178.4(4) . . . . no
C505 C506 C507 C508 0.0(7) . . . . no
C9 C507 C508 C503 178.4(4) . . . . no
C506 C507 C508 C503 -3.3(8) . . . . no
C516 C513 C515 C14 3.6(9) . . . . no
C516 C513 C515 C505 -178.7(5) . . . . no
C515 C513 C516 C517 -159.6(5) . . . . no
C515 C513 C516 C521 21.7(9) . . . . no
C513 C516 C517 C518 178.4(4) . . . . no
C521 C516 C517 C518 -2.9(7) . . . . no
C513 C516 C521 C520 -178.7(5) . . . . no
C517 C516 C521 C520 2.6(7) . . . . no
C516 C517 C518 C519 1.5(7) . . . . no
C516 C517 C518 C528 178.5(4) . . . . no
C517 C518 C519 C520 0.3(7) . . . . no
C528 C518 C519 C520 -176.7(4) . . . . no
C517 C518 C528 C27 159.4(4) . . . . no
C517 C518 C528 C526 -15.7(7) . . . . no
C519 C518 C528 C27 -23.7(6) . . . . no
C519 C518 C528 C526 161.2(5) . . . . no
C518 C519 C520 C521 -0.6(8) . . . . no
C518 C519 C520 C522 -179.5(4) . . . . no
C519 C520 C521 C516 -0.9(8) . . . . no
C522 C520 C521 C516 177.9(5) . . . . no
C519 C520 C522 C523 -159.7(5) . . . . no
C519 C520 C522 C524 80.3(6) . . . . no
C519 C520 C522 C525 -39.7(6) . . . . no
C521 C520 C522 C523 21.5(8) . . . . no
C521 C520 C522 C524 -98.5(6) . . . . no
C521 C520 C522 C525 141.5(6) . . . . no
C529 C526 C528 C27 -0.2(9) . . . . no
C529 C526 C528 C518 174.4(5) . . . . no
C528 C526 C529 C530 -159.0(5) . . . . no
C528 C526 C529 C534 21.9(9) . . . . no
C526 C529 C530 C531 177.8(4) . . . . no
C534 C529 C530 C531 -3.0(7) . . . . no
C526 C529 C534 C533 -178.6(5) . . . . no
C530 C529 C534 C533 2.3(7) . . . . no
C529 C530 C531 C532 0.6(7) . . . . no
C529 C530 C531 C541 -177.9(4) . . . . no
C530 C531 C532 C533 2.5(7) . . . . no
C541 C531 C532 C533 -179.0(4) . . . . no
C530 C531 C541 C40 154.6(4) . . . . no
C530 C531 C541 C539 -17.8(7) . . . . no
C532 C531 C541 C40 -23.9(6) . . . . no
C532 C531 C541 C539 163.7(5) . . . . no
C531 C532 C533 C534 -3.2(8) . . . . no
C531 C532 C533 C535 -178.8(4) . . . . no
C532 C533 C534 C529 0.7(8) . . . . no
C535 C533 C534 C529 175.5(5) . . . . no
C532 C533 C535 C536 177.5(4) . . . . no
C532 C533 C535 C537 57.5(6) . . . . no
C532 C533 C535 C538 -62.5(6) . . . . no
C534 C533 C535 C536 2.4(8) . . . . no
C534 C533 C535 C537 -117.6(7) . . . . no
C534 C533 C535 C538 122.4(6) . . . . no
C542 C539 C541 C40 5.1(8) . . . . no
C542 C539 C541 C531 176.7(4) . . . . no
C541 C539 C542 C543 -153.4(5) . . . . no
C541 C539 C542 C547 28.2(8) . . . . no
C539 C542 C543 C544 178.4(4) . . . . no
C547 C542 C543 C544 -3.1(6) . . . . no
C539 C542 C547 C546 -177.6(5) . . . . no
C543 C542 C547 C546 4.0(7) . . . . no
C542 C543 C544 C545 0.3(6) . . . . no
C542 C543 C544 C554 -179.2(4) . . . . no
C543 C544 C545 C546 1.8(6) . . . . no
C554 C544 C545 C546 -178.7(4) . . . . no
C543 C544 C554 C53 163.5(4) . . . . no
C543 C544 C554 C552 -12.7(7) . . . . no
C545 C544 C554 C53 -15.9(6) . . . . no
C545 C544 C554 C552 167.8(5) . . . . no
C544 C545 C546 C547 -1.0(7) . . . . no
C544 C545 C546 C548 179.3(4) . . . . no
C545 C546 C547 C542 -2.0(7) . . . . no
C548 C546 C547 C542 177.7(4) . . . . no
C545 C546 C548 C549 -3.0(6) . . . . no
C545 C546 C548 C550 -123.0(5) . . . . no
C545 C546 C548 C551 117.0(5) . . . . no
C547 C546 C548 C549 177.3(5) . . . . no
C547 C546 C548 C550 57.3(6) . . . . no
C547 C546 C548 C551 -62.7(7) . . . . no
C555 C552 C554 C53 3.8(9) . . . . no
C555 C552 C554 C544 179.6(5) . . . . no
C554 C552 C555 C556 -159.5(5) . . . . no
C554 C552 C555 C560 24.2(9) . . . . no
C552 C555 C556 C557 -178.6(4) . . . . no
C560 C555 C556 C557 -2.1(7) . . . . no
C552 C555 C560 C559 -179.2(5) . . . . no
C556 C555 C560 C559 4.6(8) . . . . no
C555 C556 C557 C502 178.5(4) . . . . no
C555 C556 C557 C558 -0.9(7) . . . . no
C502 C557 C558 C559 -177.7(4) . . . . no
C556 C557 C558 C559 1.6(6) . . . . no
C557 C558 C559 C560 0.7(7) . . . . no
C557 C558 C559 C561 177.8(4) . . . . no
C558 C559 C560 C555 -3.9(8) . . . . no
C561 C559 C560 C555 179.4(4) . . . . no
C558 C559 C561 C562 -174.4(5) . . . . no
C558 C559 C561 C563 65.6(5) . . . . no
C558 C559 C561 C564 -54.4(6) . . . . no
C560 C559 C561 C562 2.4(7) . . . . no
C560 C559 C561 C563 -117.6(6) . . . . no
C560 C559 C561 C564 122.4(6) . . . . no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 12/05/14 at 10:10:09
#
#LIST     12                                                                    
BLOCK SCALE 
CONT CL   (    1 ,X'S,U'S) 
CONT O   (    1 ,X'S,U'S)  UNTIL O    (   4 ) 
CONT O   (   11 ,X'S,U'S)  UNTIL O    (   41 ) 
CONT N    (    1 ,X'S,U[ISO])  UNTIL N    (    5 ) 
CONT N    (  501 ,X'S,U'S)  UNTIL N    (  505 ) 
CONT C    (    1 ,X'S,U[ISO])  UNTIL C    (    8 ) 
CONT C    (    9 ,X'S,U'S) 
CONT C    (   10 ,X'S,U'S)  UNTIL C    (   12 ) 
CONT C    (   13 ,X'S,U[ISO]) 
CONT C    (   14 ,X'S,U'S) 
CONT C    (   15 ,X'S,U[ISO])  UNTIL C    (   26 ) 
CONT C    (   27 ,X'S,U'S) 
CONT C    (   28 ,X'S,U[ISO])  UNTIL C    (   39 ) 
CONT C    (   40 ,X'S,U'S) 
CONT C    (   41 ,X'S,U[ISO])  UNTIL C    (   52 ) 
CONT C    (   53 ,X'S,U'S) 
CONT C    (   54 ,X'S,U[ISO])  UNTIL C    (   65 ) 
CONT C    (  501 ,X'S,U'S)  UNTIL C    (  565 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
SUMFIX PART(1003,OCC) AND PART(1004,OCC) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) H   ( 633,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) H   ( 643,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   ( 504,X'S) H   (5041,X'S) 
RIDE C   ( 506,X'S) H   (5061,X'S) 
RIDE C   ( 508,X'S) H   (5081,X'S) 
RIDE C   ( 513,X'S) H   (5131,X'S) 
RIDE C   ( 517,X'S) H   (5171,X'S) 
RIDE C   ( 519,X'S) H   (5191,X'S) 
RIDE C   ( 521,X'S) H   (5211,X'S) 
RIDE C   ( 523,X'S) H   (5231,X'S) H   (5232,X'S) H   (5233,X'S) 
RIDE C   ( 524,X'S) H   (5241,X'S) H   (5242,X'S) H   (5243,X'S) 
RIDE C   ( 525,X'S) H   (5251,X'S) H   (5252,X'S) H   (5253,X'S) 
RIDE C   ( 526,X'S) H   (5261,X'S) 
RIDE C   ( 530,X'S) H   (5301,X'S) 
RIDE C   ( 532,X'S) H   (5321,X'S) 
RIDE C   ( 534,X'S) H   (5341,X'S) 
RIDE C   ( 536,X'S) H   (5361,X'S) H   (5362,X'S) H   (5363,X'S) 
RIDE C   ( 537,X'S) H   (5371,X'S) H   (5372,X'S) H   (5373,X'S) 
RIDE C   ( 538,X'S) H   (5381,X'S) H   (5382,X'S) H   (5383,X'S) 
RIDE C   ( 539,X'S) H   (5391,X'S) 
RIDE C   ( 543,X'S) H   (5431,X'S) 
RIDE C   ( 545,X'S) H   (5451,X'S) 
RIDE C   ( 547,X'S) H   (5471,X'S) 
RIDE C   ( 549,X'S) H   (5491,X'S) H   (5492,X'S) H   (5493,X'S) 
RIDE C   ( 550,X'S) H   (5501,X'S) H   (5502,X'S) H   (5503,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) H   (5513,X'S) 
RIDE C   ( 552,X'S) H   (5521,X'S) 
RIDE C   ( 556,X'S) H   (5561,X'S) 
RIDE C   ( 558,X'S) H   (5581,X'S) 
RIDE C   ( 560,X'S) H   (5601,X'S) 
RIDE C   ( 562,X'S) H   (5621,X'S) H   (5622,X'S) H   (5623,X'S) 
RIDE C   ( 563,X'S) H   (5631,X'S) H   (5632,X'S) H   (5633,X'S) 
RIDE C   ( 564,X'S) H   (5641,X'S) H   (5642,X'S) H   (5643,X'S) 
RIDE C   ( 565,X'S) H   (5651,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 12/05/14 at 10:10:09
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.005, 0.05 
CONT CL(1) O(1) O(2) O(3) O(4) AND 
CONT CL(1) O(2) O(3) O(4) O(1) AND 
CONT CL(1) O(3) O(4) O(1) O(2) AND 
CONT CL(1) O(4) O(1) O(2) O(3) AND 
CONT CL(1) O(11) O(21) O(31) O(41) AND 
CONT CL(1) O(21) O(31) O(41) O(11) AND 
CONT CL(1) O(31) O(41) O(11) O(21) AND 
CONT CL(1) O(41) O(11) O(21) O(31) 
RESTRAIN 0.0, 0.0001 = CL(1,U[11])-CL(1,U[22]) 
RESTRAIN 0.0, 0.0001 = C(1,U[ISO])-N(1,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(28,U[ISO])-N(3,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(1,U[ISO])-C(2,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(10,U[11])-C(10,U[33]) 
RESTRAIN 0.0, 0.0001 = C(11,U[11])-C(11,U[22]) 
RESTRAIN 0.0, 0.0001 = C(36,U[ISO])-C(35,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(41,U[ISO])-N(4,U[ISO]) 
RESTRAIN 0.0, 0.0001 = N(501,U[22])-N(501,U[33]) 
RESTRAIN 0.0, 0.0001 = N(504,U[11])-N(504,U[33]) 
RESTRAIN 0.0, 0.0001 = C(37,U[ISO])-C(38,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(22,U[ISO])-C(24,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(10,U[ISO])-C(12,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(61,U[ISO])-C(63,U[ISO]) 
RESTRAIN 0.0, 0.0001 = C(504,U[11])-C(504,U[33]) 
RESTRAIN 0.0, 0.0001 = C(523,U[11])-C(523,U[33]) 
RESTRAIN 0.0, 0.0001 = C(523,U[12])-C(523,U[13]) 
RESTRAIN 0.0, 0.0001 = C(549,U[12])-C(549,U[23]) 
RESTRAIN 0.0, 0.0001 = C(550,U[11])-C(550,U[33]) 
SAME 0.01, 0.1 
CONT C(9) C(7) C(10) C(11) C(12) AND 
CONT C(9) C(7) C(11) C(12) C(10) AND 
CONT C(22) C(20) C(23) C(24) C(25) AND 
CONT C(22) C(20) C(24) C(25) C(23) AND 
CONT C(35) C(33) C(36) C(37) C(38) AND 
CONT C(35) C(33) C(37) C(38) C(36) AND 
CONT C(48) C(46) C(49) C(50) C(51) AND 
CONT C(48) C(46) C(50) C(51) C(49) AND 
CONT C(61) C(59) C(62) C(63) C(64) AND 
CONT C(61) C(59) C(63) C(64) C(62) AND 
CONT C(522) C(520) C(523) C(524) C(525) AND 
CONT C(522) C(520) C(524) C(525) C(523) AND 
CONT C(535) C(533) C(536) C(537) C(538) AND 
CONT C(535) C(533) C(537) C(538) C(536) AND 
CONT C(548) C(546) C(549) C(550) C(551) AND 
CONT C(548) C(546) C(550) C(551) C(549) AND 
CONT C(561) C(559) C(562) C(563) C(564) AND 
CONT C(561) C(559) C(563) C(564) C(562) 
SAME 0.01, 0.1 
CONT N(1) C(1) C(2) C(3) C(4) C(5) C(6) C(7) C(8) C(13) AND 
CONT N(2) C(14) C(15) C(16) C(17) C(18) C(19) C(20) C(21) C(26) AND 
CONT N(3) C(27) C(28) C(29) C(30) C(31) C(32) C(33) C(34) C(39) AND 
CONT N(4) C(40) C(41) C(42) C(43) C(44) C(45) C(46) C(47) C(52) AND 
CONT N(5) C(53) C(54) C(55) C(56) C(57) C(58) C(59) C(60) C(65) AND 
CONT N(501) C(501) C(502) C(557) C(556) C(555) C(560) C(559) C(558) C(552) AND 
CONT N(502) C(14) C(515) C(505) C(504) C(503) C(508) C(507) C(506) C(565) AND 
CONT N(503) C(27) C(528) C(518) C(517) C(516) C(521) C(520) C(519) C(513) AND 
CONT N(504) C(40) C(541) C(531) C(530) C(529) C(534) C(533) C(532) C(526) AND 
CONT N(505) C(53) C(554) C(544) C(543) C(542) C(547) C(546) C(545) C(539) 
U(IJ)'S  0.0, 0.005000 = C(561) TO C(562) 
U(IJ)'S  0.0, 0.005000 = C(561) TO C(563) 
U(IJ)'S  0.0, 0.005000 = C(522) TO C(524) 
U(IJ)'S  0.0, 0.005000 = C(523) TO C(524) 
U(IJ)'S  0.0, 0.005000 = C(562) TO C(564) 
U(IJ)'S  0.0, 0.005000 = C(535) TO C(538) 
U(IJ)'S  0.0, 0.005000 = C(536) TO C(538) 
U(IJ)'S  0.0, 0.005000 = CL(1) TO O(3) 
U(IJ)'S  0.0, 0.005000 = CL(1) TO O(2) 
U(IJ)'S  0.0, 0.005000 = CL(1) TO O(1) 
U(IJ)'S  0.0, 0.005000 = CL(1) TO O(4) 
U(IJ)'S  0.0, 0.005000 = C(549) TO C(551) 
U(IJ)'S  0.0, 0.007000 = C(520) TO C(522) 
U(IJ)'S  0.0, 0.005000 = C(9) TO C(10) 
U(IJ)'S  0.0, 0.007000 = CL(1) TO O(31) 
U(IJ)'S  0.0, 0.007000 = CL(1) TO O(11) 
U(IJ)'S  0.0, 0.007000 = O(3) TO O(21) 
U(IJ)'S  0.0, 0.007000 = O(4) TO O(41) 
END                                                                             
;

# start Validation Reply Form
_vrf_PLAT602_CMC0966             
;
RESPONSE: Solvent DCM disorder, 
Platon SQUEEZE was implemented successfully.
;
_database_code_depnum_ccdc_archive 'CCDC 1003282'
