# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
 Near the two inversion centres 0, 0, 0 and 0.5, 0.5, 0.5 of the structure 
 disordered solvent molecules were found. Attempts to fit two overlaying 
 dichloromethane molecules did not lead to satisfactory results, mainly as 
 the refinement did not get stable. High residual electron density maxima 
 suggest the presence of more orientations of the disordered solvent 
 molecules. For this reason SQUEEZE was used to finish the refinement 
 successfully. SQUEEZE gave an electron count of 90 per void, which is in 
 good agreement with one dichloromethane molecule per void.
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.7056(4)
_cell_length_b                   16.3421(7)
_cell_length_c                   29.3522(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.439(2)
_cell_angle_gamma                90
_cell_volume                     4626.2(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 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            4

# Given Formula = C49 H60 Cl1 Cu1 F6 N2 O1 P3 
# Dc =      1.43 Fooo =   1880.00 Mu =     27.18 M =    998.94
# Found Formula = C47.00 H38.00 Cu1 F6 N2.00 O1 P3 
# Dc =      1.32 FOOO =   1880.00 Mu =     21.61 M =    917.29

_chemical_formula_sum            'C47 H38 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C47 H38 Cu N2 O P2, F6 P'
_chemical_compound_source        ?
_chemical_formula_weight         917.29


_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    2.161

# Sheldrick geometric approximatio 0.94 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            51874
_reflns_number_total             8423
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8423 
# Theoretical number of reflections is about 16994 


_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         68.387
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        67.019
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.40


# 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>3.0\s(I)
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     1311
_refine_ls_number_parameters     659
_oxford_refine_ls_R_factor_ref   0.0394
_refine_ls_wR_factor_ref         0.0392
_refine_ls_goodness_of_fit_ref   1.0728
_refine_ls_shift/su_max          0.0050698
_refine_ls_shift/su_mean         0.0002714


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8388
_refine_ls_R_factor_all          0.0398
_refine_ls_wR_factor_all         0.0396

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8333
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0393

# 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 F
_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: 
 0.241 0.221 0.106 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 355 90 ' '
2 0.500 0.500 0.500 355 90 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0          6       
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# 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
Cu1 Cu 0.17097(2) 0.853811(13) 0.629240(7) 0.0196 1.0000 Uani D U . . . .
O53 O 0.38749(11) 0.78893(7) 0.71152(4) 0.0257 1.0000 Uani . . . . . .
P15 P 0.39391(4) 0.89472(2) 0.627877(12) 0.0202 1.0000 Uani . . . . . .
P16 P 0.15331(4) 0.72408(2) 0.653744(13) 0.0211 1.0000 Uani . . . . . .
C17 C 0.40820(16) 0.99499(9) 0.60097(5) 0.0238 1.0000 Uani . . . . . .
C18 C 0.32274(17) 1.05709(10) 0.61400(5) 0.0273 1.0000 Uani . . . . . .
C19 C 0.3316(2) 1.13572(10) 0.59657(6) 0.0350 1.0000 Uani . . . . . .
C20 C 0.4246(2) 1.15182(11) 0.56496(7) 0.0391 1.0000 Uani . . . . . .
C21 C 0.50547(19) 1.08992(12) 0.55056(7) 0.0389 1.0000 Uani . . . . . .
C22 C 0.49863(17) 1.01166(11) 0.56836(6) 0.0316 1.0000 Uani . . . . . .
C23 C 0.49513(16) 0.90945(10) 0.68421(5) 0.0252 1.0000 Uani . . . . . .
C24 C 0.58197(18) 0.97640(11) 0.69457(6) 0.0337 1.0000 Uani . . . . . .
C25 C 0.6505(2) 0.98676(12) 0.73843(7) 0.0410 1.0000 Uani . . . . . .
C26 C 0.6327(2) 0.93097(12) 0.77252(6) 0.0401 1.0000 Uani . . . . . .
C27 C 0.54748(19) 0.86378(11) 0.76327(6) 0.0335 1.0000 Uani . . . . . .
C28 C 0.48085(16) 0.85317(10) 0.71939(5) 0.0263 1.0000 Uani . . . . . .
C29 C 0.50591(16) 0.82883(9) 0.59798(5) 0.0226 1.0000 Uani . . . . . .
C30 C 0.64976(17) 0.82660(11) 0.60884(6) 0.0289 1.0000 Uani . . . . . .
C31 C 0.72983(18) 0.77592(11) 0.58470(6) 0.0344 1.0000 Uani . . . . . .
C32 C 0.6680(2) 0.72735(11) 0.54970(7) 0.0388 1.0000 Uani . . . . . .
C33 C 0.5258(2) 0.72947(12) 0.53841(7) 0.0398 1.0000 Uani . . . . . .
C34 C 0.44531(17) 0.77971(10) 0.56270(6) 0.0299 1.0000 Uani . . . . . .
C35 C 0.07733(16) 0.71890(10) 0.70780(5) 0.0247 1.0000 Uani . . . . . .
C36 C -0.03614(18) 0.76806(11) 0.71287(6) 0.0338 1.0000 Uani . . . . . .
C37 C -0.0944(2) 0.76873(14) 0.75409(7) 0.0459 1.0000 Uani . . . . . .
C38 C -0.0397(2) 0.72025(16) 0.78999(7) 0.0553 1.0000 Uani . . . . . .
C39 C 0.0709(3) 0.67118(18) 0.78447(7) 0.0596 1.0000 Uani . . . . . .
C40 C 0.1305(2) 0.67021(13) 0.74396(6) 0.0411 1.0000 Uani . . . . . .
C41 C 0.32311(15) 0.67498(9) 0.66527(5) 0.0246 1.0000 Uani . . . . . .
C42 C 0.35725(18) 0.60093(10) 0.64585(6) 0.0328 1.0000 Uani . . . . . .
C43 C 0.49356(19) 0.57293(11) 0.65042(7) 0.0390 1.0000 Uani . . . . . .
C44 C 0.59649(17) 0.61937(11) 0.67409(7) 0.0350 1.0000 Uani . . . . . .
C45 C 0.56535(17) 0.69215(10) 0.69473(6) 0.0292 1.0000 Uani . . . . . .
C46 C 0.42937(16) 0.71872(9) 0.69053(5) 0.0241 1.0000 Uani . . . . . .
C47 C 0.05348(15) 0.64870(9) 0.61783(5) 0.0236 1.0000 Uani . . . . . .
C48 C -0.03735(18) 0.59376(10) 0.63506(6) 0.0311 1.0000 Uani . . . . . .
C49 C -0.1125(2) 0.53898(11) 0.60621(7) 0.0385 1.0000 Uani . . . . . .
C50 C -0.0979(2) 0.53773(11) 0.55991(6) 0.0372 1.0000 Uani . . . . . .
C51 C -0.0076(2) 0.59166(11) 0.54241(6) 0.0362 1.0000 Uani . . . . . .
C52 C 0.06734(18) 0.64697(10) 0.57109(6) 0.0303 1.0000 Uani . . . . . .
N2 N 0.06010(13) 0.94795(7) 0.65867(4) 0.0215 0.9250(10) Uani D U P 1 1 .
N3 N 0.04339(12) 0.88997(7) 0.57256(4) 0.0208 0.9250(10) Uani D U P 1 1 .
C4 C 0.07895(15) 0.97864(8) 0.70137(4) 0.0261 0.9250(10) Uani D U P 1 1 .
C5 C 0.0113(3) 1.04965(12) 0.71320(5) 0.0355 0.9250(10) Uani D U P 1 1 .
C6 C -0.0767(2) 1.08936(10) 0.68048(7) 0.0422 0.9250(10) Uani D U P 1 1 .
C7 C -0.09820(18) 1.05773(11) 0.63681(5) 0.0347 0.9250(10) Uani D U P 1 1 .
C8 C -0.02872(14) 0.98719(8) 0.62675(4) 0.0227 0.9250(10) Uani D U P 1 1 .
C9 C -0.04387(13) 0.95105(8) 0.58007(4) 0.0218 0.9250(10) Uani D U P 1 1 .
C10 C -0.14285(15) 0.97887(9) 0.54526(5) 0.0264 0.9250(10) Uani D U P 1 1 .
C11 C -0.15265(18) 0.94242(12) 0.50278(5) 0.0290 0.9250(10) Uani D U P 1 1 .
C12 C -0.06337(18) 0.87973(10) 0.49493(5) 0.0295 0.9250(10) Uani D U P 1 1 .
C13 C 0.03372(15) 0.85634(9) 0.53066(5) 0.0257 0.9250(10) Uani D U P 1 1 .
C14 C 0.1777(2) 0.93653(12) 0.73614(6) 0.0363 0.9250(10) Uani D U P 1 1 .
N102 N 0.0201(12) 0.9152(6) 0.5821(2) 0.0212 0.0750(10) Uani D U P 1 2 .
N103 N 0.0899(10) 0.9331(5) 0.67207(18) 0.0212 0.0750(10) Uani D U P 1 2 .
C104 C -0.0221(13) 0.8977(7) 0.5378(3) 0.0260 0.0750(10) Uani D U P 1 2 .
C105 C -0.125(3) 0.9443(14) 0.5121(4) 0.0353 0.0750(10) Uani D U P 1 2 .
C106 C -0.184(2) 1.0088(11) 0.5325(4) 0.0417 0.0750(10) Uani D U P 1 2 .
C107 C -0.1453(18) 1.0249(9) 0.5780(4) 0.0343 0.0750(10) Uani D U P 1 2 .
C108 C -0.0438(12) 0.9753(6) 0.6023(3) 0.0221 0.0750(10) Uani D U P 1 2 .
C109 C 0.0040(12) 0.9897(6) 0.6509(3) 0.0217 0.0750(10) Uani D U P 1 2 .
C110 C -0.0362(18) 1.0572(8) 0.6742(4) 0.0265 0.0750(10) Uani D U P 1 2 .
C111 C 0.010(3) 1.0664(10) 0.7197(5) 0.0292 0.0750(10) Uani D U P 1 2 .
C112 C 0.0886(19) 1.0059(8) 0.7421(3) 0.0295 0.0750(10) Uani D U P 1 2 .
C113 C 0.1250(18) 0.9403(8) 0.7168(3) 0.0251 0.0750(10) Uani D U P 1 2 .
C114 C 0.050(2) 0.8315(12) 0.5153(4) 0.0361 0.0750(10) Uani D U P 1 2 .
P54 P 0.19041(6) 0.72355(3) 0.417237(17) 0.0439 1.0000 Uani . . . . . .
F55 F 0.22862(17) 0.79595(10) 0.45307(5) 0.0766 1.0000 Uani . . . . . .
F56 F 0.1477(2) 0.65380(10) 0.38109(7) 0.0937 1.0000 Uani . . . . . .
F57 F 0.25742(15) 0.77499(8) 0.37967(5) 0.0616 1.0000 Uani . . . . . .
F58 F 0.04379(15) 0.76742(9) 0.40359(5) 0.0644 1.0000 Uani . . . . . .
F59 F 0.3354(2) 0.68187(11) 0.43150(6) 0.0893 1.0000 Uani . . . . . .
F60 F 0.1225(2) 0.67357(13) 0.45526(6) 0.1028 1.0000 Uani . . . . . .
H181 H 0.2610 1.0462 0.6342 0.0314 1.0000 Uiso R . . . . .
H191 H 0.2750 1.1761 0.6063 0.0413 1.0000 Uiso R . . . . .
H201 H 0.4297 1.2050 0.5538 0.0476 1.0000 Uiso R . . . . .
H211 H 0.5657 1.1019 0.5291 0.0455 1.0000 Uiso R . . . . .
H221 H 0.5558 0.9709 0.5589 0.0361 1.0000 Uiso R . . . . .
H241 H 0.5931 1.0147 0.6718 0.0396 1.0000 Uiso R . . . . .
H251 H 0.7071 1.0314 0.7447 0.0490 1.0000 Uiso R . . . . .
H261 H 0.6770 0.9391 0.8014 0.0482 1.0000 Uiso R . . . . .
H271 H 0.5357 0.8255 0.7864 0.0397 1.0000 Uiso R . . . . .
H301 H 0.6919 0.8587 0.6320 0.0337 1.0000 Uiso R . . . . .
H311 H 0.8264 0.7745 0.5930 0.0394 1.0000 Uiso R . . . . .
H321 H 0.7218 0.6935 0.5334 0.0459 1.0000 Uiso R . . . . .
H331 H 0.4834 0.6973 0.5150 0.0458 1.0000 Uiso R . . . . .
H341 H 0.3515 0.7809 0.5560 0.0359 1.0000 Uiso R . . . . .
H361 H -0.0711 0.8007 0.6891 0.0405 1.0000 Uiso R . . . . .
H371 H -0.1697 0.8022 0.7573 0.0551 1.0000 Uiso R . . . . .
H381 H -0.0775 0.7207 0.8176 0.0658 1.0000 Uiso R . . . . .
H391 H 0.1071 0.6391 0.8088 0.0712 1.0000 Uiso R . . . . .
H401 H 0.2065 0.6363 0.7404 0.0489 1.0000 Uiso R . . . . .
H421 H 0.2870 0.5702 0.6291 0.0395 1.0000 Uiso R . . . . .
H431 H 0.5152 0.5236 0.6371 0.0458 1.0000 Uiso R . . . . .
H441 H 0.6883 0.6014 0.6763 0.0415 1.0000 Uiso R . . . . .
H451 H 0.6356 0.7223 0.7116 0.0346 1.0000 Uiso R . . . . .
H481 H -0.0490 0.5942 0.6666 0.0378 1.0000 Uiso R . . . . .
H491 H -0.1734 0.5014 0.6182 0.0459 1.0000 Uiso R . . . . .
H501 H -0.1472 0.5007 0.5412 0.0445 1.0000 Uiso R . . . . .
H511 H 0.0043 0.5915 0.5115 0.0430 1.0000 Uiso R . . . . .
H521 H 0.1266 0.6841 0.5588 0.0359 1.0000 Uiso R . . . . .
H51 H 0.0281 1.0683 0.7428 0.0423 0.9250(10) Uiso R . P 1 1 .
H61 H -0.1223 1.1373 0.6871 0.0515 0.9250(10) Uiso R . P 1 1 .
H71 H -0.1583 1.0843 0.6144 0.0425 0.9250(10) Uiso R . P 1 1 .
H101 H -0.2008 1.0227 0.5508 0.0319 0.9250(10) Uiso R . P 1 1 .
H111 H -0.2177 0.9593 0.4791 0.0345 0.9250(10) Uiso R . P 1 1 .
H121 H -0.0675 0.8536 0.4666 0.0361 0.9250(10) Uiso R . P 1 1 .
H131 H 0.0958 0.8141 0.5249 0.0304 0.9250(10) Uiso R . P 1 1 .
H141 H 0.1396 0.9361 0.7649 0.0551 0.9250(10) Uiso R . P 1 1 .
H143 H 0.2661 0.9633 0.7397 0.0539 0.9250(10) Uiso R . P 1 1 .
H142 H 0.1895 0.8812 0.7273 0.0538 0.9250(10) Uiso R . P 1 1 .
H1051 H -0.1529 0.9316 0.4817 0.0420 0.0750(10) Uiso R . P 1 2 .
H1061 H -0.2494 1.0417 0.5156 0.0500 0.0750(10) Uiso R . P 1 2 .
H1071 H -0.1862 1.0673 0.5926 0.0410 0.0750(10) Uiso R . P 1 2 .
H1101 H -0.0920 1.0971 0.6591 0.0320 0.0750(10) Uiso R . P 1 2 .
H1111 H -0.0160 1.1118 0.7360 0.0350 0.0750(10) Uiso R . P 1 2 .
H1121 H 0.1203 1.0102 0.7731 0.0350 0.0750(10) Uiso R . P 1 2 .
H1131 H 0.1756 0.8979 0.7318 0.0299 0.0750(10) Uiso R . P 1 2 .
H1143 H 0.0027 0.8214 0.4853 0.0540 0.0750(10) Uiso R . P 1 2 .
H1142 H 0.1441 0.8473 0.5126 0.0540 0.0750(10) Uiso R . P 1 2 .
H1141 H 0.0497 0.7825 0.5334 0.0539 0.0750(10) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09616(9)
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
Cu1 . P15 . 2.2694(4) yes
Cu1 . P16 . 2.2514(4) yes
Cu1 . N2 . 2.1164(10) yes
Cu1 . N3 . 2.0466(10) yes
Cu1 . P15 . 2.2694(4) yes
Cu1 . P16 . 2.2514(4) yes
Cu1 . N102 . 2.147(6) yes
Cu1 . N103 . 2.024(6) yes
O53 . C28 . 1.389(2) yes
O53 . C46 . 1.3848(19) yes
P15 . C17 . 1.8309(15) yes
P15 . C23 . 1.8419(16) yes
P15 . C29 . 1.8235(15) yes
P16 . C35 . 1.8251(15) yes
P16 . C41 . 1.8301(15) yes
P16 . C47 . 1.8272(16) yes
C17 . C18 . 1.391(2) yes
C17 . C22 . 1.396(2) yes
C18 . C19 . 1.389(2) yes
C18 . H181 . 0.906 no
C19 . C20 . 1.390(3) yes
C19 . H191 . 0.924 no
C20 . C21 . 1.376(3) yes
C20 . H201 . 0.932 no
C21 . C22 . 1.386(3) yes
C21 . H211 . 0.927 no
C22 . H221 . 0.929 no
C23 . C24 . 1.394(2) yes
C23 . C28 . 1.401(2) yes
C24 . C25 . 1.391(3) yes
C24 . H241 . 0.931 no
C25 . C26 . 1.379(3) yes
C25 . H251 . 0.919 no
C26 . C27 . 1.383(3) yes
C26 . H261 . 0.916 no
C27 . C28 . 1.386(2) yes
C27 . H271 . 0.940 no
C29 . C30 . 1.397(2) yes
C29 . C34 . 1.388(2) yes
C30 . C31 . 1.384(2) yes
C30 . H301 . 0.917 no
C31 . C32 . 1.381(3) yes
C31 . H311 . 0.942 no
C32 . C33 . 1.383(3) yes
C32 . H321 . 0.930 no
C33 . C34 . 1.385(3) yes
C33 . H331 . 0.923 no
C34 . H341 . 0.910 no
C35 . C36 . 1.385(2) yes
C35 . C40 . 1.379(2) yes
C36 . C37 . 1.392(3) yes
C36 . H361 . 0.913 no
C37 . C38 . 1.376(3) yes
C37 . H371 . 0.926 no
C38 . C39 . 1.364(4) yes
C38 . H381 . 0.927 no
C39 . C40 . 1.380(3) yes
C39 . H391 . 0.922 no
C40 . H401 . 0.938 no
C41 . C42 . 1.393(2) yes
C41 . C46 . 1.397(2) yes
C42 . C43 . 1.392(2) yes
C42 . H421 . 0.940 no
C43 . C44 . 1.379(3) yes
C43 . H431 . 0.931 no
C44 . C45 . 1.384(3) yes
C44 . H441 . 0.933 no
C45 . C46 . 1.382(2) yes
C45 . H451 . 0.936 no
C47 . C48 . 1.392(2) yes
C47 . C52 . 1.394(2) yes
C48 . C49 . 1.383(3) yes
C48 . H481 . 0.944 no
C49 . C50 . 1.382(3) yes
C49 . H491 . 0.946 no
C50 . C51 . 1.382(3) yes
C50 . H501 . 0.916 no
C51 . C52 . 1.385(3) yes
C51 . H511 . 0.927 no
C52 . H521 . 0.936 no
N2 . C4 . 1.3433(16) yes
N2 . C8 . 1.3605(16) yes
N3 . C9 . 1.3432(15) yes
N3 . C13 . 1.3405(18) yes
C4 . C5 . 1.396(2) yes
C4 . C14 . 1.488(2) yes
C5 . C6 . 1.375(2) yes
C5 . H51 . 0.918 no
C6 . C7 . 1.376(2) yes
C6 . H61 . 0.931 no
C7 . C8 . 1.3840(19) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.4841(16) yes
C9 . C10 . 1.3976(18) yes
C10 . C11 . 1.376(2) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.378(2) yes
C11 . H111 . 0.927 no
C12 . C13 . 1.383(2) yes
C12 . H121 . 0.931 no
C13 . H131 . 0.944 no
C14 . H141 . 0.958 no
C14 . H143 . 0.958 no
C14 . H142 . 0.952 no
N102 . C104 . 1.351(7) yes
N102 . C108 . 1.335(6) yes
N103 . C109 . 1.350(6) yes
N103 . C113 . 1.324(7) yes
C104 . C105 . 1.405(7) yes
C104 . C114 . 1.484(9) yes
C105 . C106 . 1.370(7) yes
C105 . H1051 . 0.927 no
C106 . C107 . 1.371(7) yes
C106 . H1061 . 0.930 no
C107 . C108 . 1.408(7) yes
C107 . H1071 . 0.928 no
C108 . C109 . 1.467(7) yes
C109 . C110 . 1.377(7) yes
C110 . C111 . 1.370(7) yes
C110 . H1101 . 0.926 no
C111 . C112 . 1.371(7) yes
C111 . H1111 . 0.932 no
C112 . C113 . 1.373(7) yes
C112 . H1121 . 0.929 no
C113 . H1131 . 0.931 no
C114 . H1143 . 0.960 no
C114 . H1142 . 0.961 no
C114 . H1141 . 0.961 no
P54 . F55 . 1.5988(14) yes
P54 . F56 . 1.5807(15) yes
P54 . F57 . 1.5832(13) yes
P54 . F58 . 1.6036(16) yes
P54 . F59 . 1.5768(18) yes
P54 . F60 . 1.5849(16) yes
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
P15 . Cu1 . P16 . 112.952(16) yes
P15 . Cu1 . N2 . 108.81(4) yes
P16 . Cu1 . N2 . 119.58(4) yes
P15 . Cu1 . N3 . 113.06(4) yes
P16 . Cu1 . N3 . 118.09(4) yes
N2 . Cu1 . N3 . 80.39(4) yes
P15 . Cu1 . P16 . 112.952(16) yes
P15 . Cu1 . N102 . 115.7(4) yes
P16 . Cu1 . N102 . 125.1(4) yes
P15 . Cu1 . N103 . 105.1(3) yes
P16 . Cu1 . N103 . 110.8(3) yes
N102 . Cu1 . N103 . 79.41(19) yes
C28 . O53 . C46 . 118.79(12) yes
Cu1 . P15 . C17 . 112.94(5) yes
Cu1 . P15 . C23 . 115.87(5) yes
C17 . P15 . C23 . 102.22(7) yes
Cu1 . P15 . C29 . 117.10(5) yes
C17 . P15 . C29 . 104.06(7) yes
C23 . P15 . C29 . 102.85(7) yes
Cu1 . P16 . C35 . 111.97(5) yes
Cu1 . P16 . C41 . 111.88(5) yes
C35 . P16 . C41 . 105.20(7) yes
Cu1 . P16 . C47 . 120.33(5) yes
C35 . P16 . C47 . 103.33(7) yes
C41 . P16 . C47 . 102.67(7) yes
P15 . C17 . C18 . 117.26(12) yes
P15 . C17 . C22 . 123.66(13) yes
C18 . C17 . C22 . 119.08(15) yes
C17 . C18 . C19 . 120.67(16) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 119.51(17) yes
C18 . C19 . H191 . 119.0 no
C20 . C19 . H191 . 121.5 no
C19 . C20 . C21 . 120.09(16) yes
C19 . C20 . H201 . 118.4 no
C21 . C20 . H201 . 121.5 no
C20 . C21 . C22 . 120.64(17) yes
C20 . C21 . H211 . 118.6 no
C22 . C21 . H211 . 120.8 no
C17 . C22 . C21 . 119.93(17) yes
C17 . C22 . H221 . 120.5 no
C21 . C22 . H221 . 119.6 no
P15 . C23 . C24 . 123.17(13) yes
P15 . C23 . C28 . 119.27(12) yes
C24 . C23 . C28 . 117.50(14) yes
C23 . C24 . C25 . 120.80(17) yes
C23 . C24 . H241 . 119.1 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.36(18) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 120.20(16) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 119.23(17) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 120.4 no
C23 . C28 . O53 . 119.35(13) yes
C23 . C28 . C27 . 121.90(16) yes
O53 . C28 . C27 . 118.47(15) yes
P15 . C29 . C30 . 122.68(12) yes
P15 . C29 . C34 . 118.36(12) yes
C30 . C29 . C34 . 118.95(15) yes
C29 . C30 . C31 . 120.19(16) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 119.5 no
C30 . C31 . C32 . 120.18(16) yes
C30 . C31 . H311 . 118.8 no
C32 . C31 . H311 . 121.0 no
C31 . C32 . C33 . 120.16(16) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.79(17) yes
C32 . C33 . H331 . 120.8 no
C34 . C33 . H331 . 119.4 no
C29 . C34 . C33 . 120.72(16) yes
C29 . C34 . H341 . 118.7 no
C33 . C34 . H341 . 120.6 no
P16 . C35 . C36 . 118.06(12) yes
P16 . C35 . C40 . 122.89(13) yes
C36 . C35 . C40 . 119.02(16) yes
C35 . C36 . C37 . 120.24(18) yes
C35 . C36 . H361 . 119.3 no
C37 . C36 . H361 . 120.5 no
C36 . C37 . C38 . 120.1(2) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 119.23(18) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 121.4(2) yes
C38 . C39 . H391 . 118.7 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C35 . 120.0(2) yes
C39 . C40 . H401 . 120.9 no
C35 . C40 . H401 . 119.1 no
P16 . C41 . C42 . 123.76(13) yes
P16 . C41 . C46 . 118.00(12) yes
C42 . C41 . C46 . 117.78(14) yes
C41 . C42 . C43 . 120.88(16) yes
C41 . C42 . H421 . 119.0 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 119.64(17) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 120.82(15) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.6 no
C44 . C45 . C46 . 118.97(16) yes
C44 . C45 . H451 . 120.2 no
C46 . C45 . H451 . 120.9 no
C41 . C46 . O53 . 115.08(13) yes
C41 . C46 . C45 . 121.83(15) yes
O53 . C46 . C45 . 123.07(15) yes
P16 . C47 . C48 . 122.78(12) yes
P16 . C47 . C52 . 118.56(12) yes
C48 . C47 . C52 . 118.65(15) yes
C47 . C48 . C49 . 120.46(16) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 119.4 no
C48 . C49 . C50 . 120.42(16) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 119.5 no
C49 . C50 . C51 . 119.70(17) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 120.6 no
C50 . C51 . C52 . 120.13(16) yes
C50 . C51 . H511 . 121.0 no
C52 . C51 . H511 . 118.8 no
C47 . C52 . C51 . 120.64(15) yes
C47 . C52 . H521 . 119.9 no
C51 . C52 . H521 . 119.5 no
Cu1 . N2 . C4 . 129.05(5) yes
Cu1 . N2 . C8 . 111.93(5) yes
C4 . N2 . C8 . 118.42(6) yes
Cu1 . N3 . C9 . 114.60(5) yes
Cu1 . N3 . C13 . 126.95(6) yes
C9 . N3 . C13 . 118.34(6) yes
N2 . C4 . C5 . 121.58(6) yes
N2 . C4 . C14 . 118.49(6) yes
C5 . C4 . C14 . 119.90(7) yes
C4 . C5 . C6 . 119.43(7) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 122.4 no
C5 . C6 . C7 . 119.40(7) yes
C5 . C6 . H61 . 121.6 no
C7 . C6 . H61 . 119.0 no
C6 . C7 . C8 . 119.01(7) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 121.1 no
C7 . C8 . N2 . 122.14(6) yes
C7 . C8 . C9 . 121.88(6) yes
N2 . C8 . C9 . 115.95(5) yes
C8 . C9 . N3 . 116.64(5) yes
C8 . C9 . C10 . 122.30(6) yes
N3 . C9 . C10 . 121.07(6) yes
C9 . C10 . C11 . 119.59(7) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 119.52(7) yes
C10 . C11 . H111 . 121.5 no
C12 . C11 . H111 . 118.9 no
C11 . C12 . C13 . 117.81(7) yes
C11 . C12 . H121 . 121.7 no
C13 . C12 . H121 . 120.5 no
C12 . C13 . N3 . 123.64(7) yes
C12 . C13 . H131 . 117.4 no
N3 . C13 . H131 . 119.0 no
C4 . C14 . H141 . 108.9 no
C4 . C14 . H143 . 111.4 no
H141 . C14 . H143 . 109.6 no
C4 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 107.7 no
H143 . C14 . H142 . 109.3 no
Cu1 . N102 . C104 . 129.26(8) yes
Cu1 . N102 . C108 . 112.04(8) yes
C104 . N102 . C108 . 118.54(8) yes
Cu1 . N103 . C109 . 114.54(9) yes
Cu1 . N103 . C113 . 126.76(9) yes
C109 . N103 . C113 . 118.18(8) yes
N102 . C104 . C105 . 121.50(8) yes
N102 . C104 . C114 . 118.47(9) yes
C105 . C104 . C114 . 119.88(9) yes
C104 . C105 . C106 . 119.36(8) yes
C104 . C105 . H1051 . 120.6 no
C106 . C105 . H1051 . 120.0 no
C105 . C106 . C107 . 119.33(8) yes
C105 . C106 . H1061 . 120.3 no
C107 . C106 . H1061 . 120.3 no
C106 . C107 . C108 . 118.97(8) yes
C106 . C107 . H1071 . 120.6 no
C108 . C107 . H1071 . 120.4 no
C107 . C108 . N102 . 122.12(8) yes
C107 . C108 . C109 . 121.87(8) yes
N102 . C108 . C109 . 115.91(8) yes
C108 . C109 . N103 . 116.70(7) yes
C108 . C109 . C110 . 122.29(7) yes
N103 . C109 . C110 . 121.01(7) yes
C109 . C110 . C111 . 119.53(9) yes
C109 . C110 . H1101 . 120.7 no
C111 . C110 . H1101 . 119.8 no
C110 . C111 . C112 . 119.49(9) yes
C110 . C111 . H1111 . 120.7 no
C112 . C111 . H1111 . 119.7 no
C111 . C112 . C113 . 117.79(9) yes
C111 . C112 . H1121 . 121.3 no
C113 . C112 . H1121 . 120.8 no
C112 . C113 . N103 . 123.64(9) yes
C112 . C113 . H1131 . 118.7 no
N103 . C113 . H1131 . 117.7 no
C104 . C114 . H1143 . 109.4 no
C104 . C114 . H1142 . 109.9 no
H1143 . C114 . H1142 . 109.4 no
C104 . C114 . H1141 . 109.3 no
H1143 . C114 . H1141 . 109.5 no
H1142 . C114 . H1141 . 109.4 no
F55 . P54 . F56 . 177.88(11) yes
F55 . P54 . F57 . 88.98(8) yes
F56 . P54 . F57 . 90.74(10) yes
F55 . P54 . F58 . 88.13(9) yes
F56 . P54 . F58 . 89.77(9) yes
F57 . P54 . F58 . 90.63(8) yes
F55 . P54 . F59 . 90.62(10) yes
F56 . P54 . F59 . 91.48(11) yes
F57 . P54 . F59 . 89.45(9) yes
F58 . P54 . F59 . 178.74(10) yes
F55 . P54 . F60 . 90.12(10) yes
F56 . P54 . F60 . 90.14(11) yes
F57 . P54 . F60 . 178.95(11) yes
F58 . P54 . F60 . 88.79(10) yes
F59 . P54 . F60 . 91.11(11) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C14 . H142 . O53 . 137.27(5) 0.952 2.525 3.289(6) yes
C113 . H142 . O53 . 146.9(7) 1.174 2.525 3.567(6) yes
C111 . H1111 . C45 4_556 156.7(4) 0.932 2.511 3.387(6) yes
C114 . H1141 . C52 . 171.5(3) 0.961 2.473 3.427(6) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 28/03/14 at 11:22:50
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 143,X'S) H   ( 142,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1143,X'S) H   (1142,X'S) H   (1141,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 28/03/14 at 11:22:50
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(4) TO N(2) TO CU(1) C(104) TO N(102) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO N(2) TO CU(1) C(108) TO N(102) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO N(2) TO C(4) C(108) TO N(102) TO C(104) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO N(3) TO CU(1) C(109) TO N(103) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO N(3) TO CU(1) C(113) TO N(103) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO N(3) TO C(9) C(113) TO N(103) TO C(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(5) TO C(4) TO N(2) C(105) TO C(104) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(14) TO C(4) TO N(2) C(114) TO C(104) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(14) TO C(4) TO C(5) C(114) TO C(104) TO C(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(6) TO C(5) TO C(4) C(106) TO C(105) TO C(104) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(7) TO C(6) TO C(5) C(107) TO C(106) TO C(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO C(7) TO C(6) C(108) TO C(107) TO C(106) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(2) TO C(8) TO C(7) N(102) TO C(108) TO C(107) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO C(8) TO C(7) C(109) TO C(108) TO C(107) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO C(8) TO N(2) C(109) TO C(108) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(3) TO C(9) TO C(8) N(103) TO C(109) TO C(108) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(10) TO C(9) TO C(8) C(110) TO C(109) TO C(108) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(10) TO C(9) TO N(3) C(110) TO C(109) TO N(103) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(11) TO C(10) TO C(9) C(111) TO C(110) TO C(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(12) TO C(11) TO C(10) C(112) TO C(111) TO C(110) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO C(12) TO C(11) C(113) TO C(112) TO C(111) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(3) TO C(13) TO C(12) N(103) TO C(113) TO C(112) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE N(2) TO N(102) 
CONTINUE N(3) TO N(103) 
CONTINUE C(4) TO C(104) 
CONTINUE C(5) TO C(105) 
CONTINUE C(6) TO C(106) 
CONTINUE C(7) TO C(107) 
CONTINUE C(8) TO C(108) 
CONTINUE C(9) TO C(109) 
CONTINUE C(10) TO C(110) 
CONTINUE C(11) TO C(111) 
CONTINUE C(12) TO C(112) 
CONTINUE C(13) TO C(113) 
CONTINUE C(14) TO C(114) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE N(2) TO N(102) 
CONTINUE N(3) TO N(103) 
CONTINUE C(4) TO C(104) 
CONTINUE C(5) TO C(105) 
CONTINUE C(6) TO C(106) 
CONTINUE C(7) TO C(107) 
CONTINUE C(8) TO C(108) 
CONTINUE C(9) TO C(109) 
CONTINUE C(10) TO C(110) 
CONTINUE C(11) TO C(111) 
CONTINUE C(12) TO C(112) 
CONTINUE C(13) TO C(113) 
CONTINUE C(14) TO C(114) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 Y 
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 996509'
#######################################################################
#
#                 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_SK035R_123K
_audit_creation_date             2014-06-03
_audit_creation_method           CRYSTALS_ver_14.52

_oxford_structure_analysis_title 'sk035r_123k in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        S.Keller



_exptl_crystal_recrystallization_method 
; 
DCM/Et2O
;
#end of refcif 
_cell_length_a                   16.3230(8)
_cell_length_b                   15.5884(9)
_cell_length_c                   20.3378(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.944(3)
_cell_angle_gamma                90
_cell_volume                     4975.9(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 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            4

# Given Formula = C48 H40 Cl1 Cu1 F6 N2 O1 P3 
# Dc =      1.29 Fooo =   2076.00 Mu =     25.19 M =    966.77
# Found Formula = C48.50 H45 Cl1 Cu1 F6 N2 O3 P3 
# Dc =      1.35 FOOO =   2076.00 Mu =     25.71 M =   1009.81

_chemical_formula_sum            'C48.50 H45 Cl1 Cu1 F6 N2 O3 P3'
_chemical_formula_moiety         'C48.50 H45 Cl1 Cu1 F6 N2 O3 P3'
_chemical_formula_weight         1009.81


_cell_measurement_reflns_used    6730
_cell_measurement_theta_min      5
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2076
_exptl_absorpt_coefficient_mu    2.571

# Sheldrick geometric approximatio 0.81 0.21 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_T_max  0.21
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      123
_diffrn_reflns_number            40330
_reflns_number_total             8670
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8670 
# Theoretical number of reflections is about 17692 


_diffrn_reflns_theta_min         4.625
_diffrn_reflns_theta_max         66.872
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.10
_refine_diff_density_max         2.59


# 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>-3.0\s(I)
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_number_parameters     570
_oxford_refine_ls_R_factor_ref   0.1341
_refine_ls_wR_factor_ref         0.3231
_refine_ls_goodness_of_fit_ref   0.9898
_refine_ls_shift/su_max          0.0007383
_refine_ls_shift/su_mean         0.0000235


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8634
_refine_ls_R_factor_all          0.1342
_refine_ls_wR_factor_all         0.3235

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5565
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_gt          0.2732

# 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: 
 15.2 22.8 10.5 2.60 
;

# 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
Cu1 Cu 0.77708(6) 0.30256(6) 0.68044(5) 0.0397 1.0000 Uani . . . . . .
P2 P 0.84229(11) 0.17994(12) 0.72733(9) 0.0393 1.0000 Uani . . . . . .
P18 P 0.77092(11) 0.31781(12) 0.56730(9) 0.0412 1.0000 Uani . . . . . .
P55 P 0.27427(14) 0.20543(14) 0.57881(11) 0.0548 1.0000 Uani . . . . . .
F56 F 0.3554(4) 0.2588(5) 0.6142(4) 0.1118 1.0000 Uani . . . . . .
F57 F 0.3219(5) 0.1192(5) 0.6008(5) 0.1192 1.0000 Uani . . . . . .
F58 F 0.1881(4) 0.1554(4) 0.5431(3) 0.0896 1.0000 Uani . . . . . .
F59 F 0.2238(4) 0.2948(4) 0.5576(4) 0.0838 1.0000 Uani . . . . . .
F60 F 0.2991(5) 0.2076(4) 0.5094(4) 0.0947 1.0000 Uani . . . . . .
F61 F 0.2433(4) 0.2049(4) 0.6463(3) 0.0866 1.0000 Uani . . . . . .
O11 O 0.9359(3) 0.2272(3) 0.6310(2) 0.0416 1.0000 Uani . . . . . .
N41 N 0.6677(4) 0.3556(4) 0.6980(3) 0.0428 1.0000 Uani . . . . . .
C3 C 0.9476(4) 0.1968(5) 0.7870(4) 0.0433 1.0000 Uani . . . . . .
C4 C 0.9520(5) 0.2512(5) 0.8424(4) 0.0454 1.0000 Uani . . . . . .
C5 C 1.0311(5) 0.2715(5) 0.8876(4) 0.0529 1.0000 Uani . . . . . .
C6 C 1.1047(5) 0.2376(6) 0.8768(4) 0.0608 1.0000 Uani . . . . . .
C7 C 1.1007(5) 0.1843(6) 0.8230(5) 0.0617 1.0000 Uani . . . . . .
C8 C 1.0220(5) 0.1642(5) 0.7775(4) 0.0491 1.0000 Uani . . . . . .
C9 C 0.8589(4) 0.1113(5) 0.6584(3) 0.0397 1.0000 Uani . . . . . .
C10 C 0.8980(4) 0.1475(5) 0.6127(4) 0.0448 1.0000 Uani . . . . . .
C12 C 0.9433(5) 0.2829(5) 0.5794(3) 0.0421 1.0000 Uani . . . . . .
C13 C 1.0220(5) 0.2932(5) 0.5674(4) 0.0475 1.0000 Uani . . . . . .
C14 C 1.0305(5) 0.3532(5) 0.5188(4) 0.0513 1.0000 Uani . . . . . .
C15 C 0.9599(6) 0.3997(5) 0.4833(4) 0.0554 1.0000 Uani . . . . . .
C16 C 0.8836(5) 0.3913(5) 0.4969(4) 0.0490 1.0000 Uani . . . . . .
C17 C 0.8725(5) 0.3337(5) 0.5465(3) 0.0424 1.0000 Uani . . . . . .
C19 C 0.7105(5) 0.4163(5) 0.5345(3) 0.0440 1.0000 Uani . . . . . .
C20 C 0.6305(5) 0.4129(5) 0.4890(4) 0.0475 1.0000 Uani . . . . . .
C21 C 0.5849(5) 0.4877(5) 0.4688(4) 0.0503 1.0000 Uani . . . . . .
C22 C 0.6199(6) 0.5665(6) 0.4939(4) 0.0576 1.0000 Uani . . . . . .
C23 C 0.7008(6) 0.5698(5) 0.5397(4) 0.0573 1.0000 Uani . . . . . .
C24 C 0.7449(5) 0.4946(5) 0.5600(4) 0.0521 1.0000 Uani . . . . . .
C25 C 0.7212(5) 0.2351(5) 0.5047(4) 0.0467 1.0000 Uani . . . . . .
C26 C 0.7215(6) 0.2420(5) 0.4368(4) 0.0556 1.0000 Uani . . . . . .
C27 C 0.6889(7) 0.1780(6) 0.3910(5) 0.0733 1.0000 Uani . . . . . .
C28 C 0.6537(7) 0.1054(6) 0.4130(4) 0.0716 1.0000 Uani . . . . . .
C29 C 0.6530(6) 0.0964(5) 0.4789(4) 0.0573 1.0000 Uani . . . . . .
C30 C 0.6884(5) 0.1641(5) 0.5262(4) 0.0501 1.0000 Uani . . . . . .
C31 C 0.9017(5) 0.1054(5) 0.5533(4) 0.0461 1.0000 Uani . . . . . .
C32 C 0.8643(6) 0.0254(5) 0.5397(4) 0.0539 1.0000 Uani . . . . . .
C33 C 0.8249(5) -0.0128(5) 0.5844(4) 0.0505 1.0000 Uani . . . . . .
C34 C 0.8229(5) 0.0296(5) 0.6433(4) 0.0487 1.0000 Uani . . . . . .
C35 C 0.7949(4) 0.1056(5) 0.7769(3) 0.0423 1.0000 Uani . . . . . .
C36 C 0.7151(5) 0.1239(5) 0.7858(3) 0.0451 1.0000 Uani . . . . . .
C37 C 0.6796(5) 0.0683(5) 0.8241(4) 0.0520 1.0000 Uani . . . . . .
C38 C 0.7225(5) -0.0067(5) 0.8515(4) 0.0531 1.0000 Uani . . . . . .
C39 C 0.8004(5) -0.0242(5) 0.8422(4) 0.0514 1.0000 Uani . . . . . .
C40 C 0.8376(5) 0.0329(5) 0.8067(4) 0.0473 1.0000 Uani . . . . . .
C42 C 0.6832(5) 0.4269(5) 0.7363(4) 0.0485 1.0000 Uani . . . . . .
C43 C 0.7741(5) 0.4501(5) 0.7661(4) 0.0483 1.0000 Uani . . . . . .
N44 N 0.8309(4) 0.4115(4) 0.7385(3) 0.0407 1.0000 Uani . . . . . .
C45 C 0.9144(4) 0.4305(5) 0.7633(3) 0.0408 1.0000 Uani . . . . . .
C46 C 0.9424(5) 0.4842(5) 0.8199(4) 0.0511 1.0000 Uani . . . . . .
C47 C 0.8859(6) 0.5222(6) 0.8493(4) 0.0584 1.0000 Uani . . . . . .
C48 C 0.8001(6) 0.5050(6) 0.8225(4) 0.0578 1.0000 Uani . . . . . .
C49 C 0.9742(5) 0.3965(5) 0.7260(4) 0.0466 1.0000 Uani . . . . . .
C50 C 0.6189(5) 0.4772(6) 0.7477(4) 0.0575 1.0000 Uani . . . . . .
C51 C 0.5362(5) 0.4519(7) 0.7204(4) 0.0638 1.0000 Uani . . . . . .
C52 C 0.5186(5) 0.3787(6) 0.6819(4) 0.0592 1.0000 Uani . . . . . .
C53 C 0.5854(5) 0.3312(5) 0.6706(4) 0.0471 1.0000 Uani . . . . . .
C54 C 0.5698(5) 0.2526(6) 0.6281(5) 0.0611 1.0000 Uani . . . . . .
Cl2 Cl 0.5566(6) 0.4896(6) 0.1116(5) 0.125(2) 0.5000 Uiso . . . . . .
Cl4 Cl 0.6653(9) 0.6150(9) 0.1770(7) 0.189(5) 0.5000 Uiso . . . . . .
C1 C 0.5913(11) 0.5861(11) 0.1025(9) 0.056(4) 0.5000 Uiso . . . . . .
O1 O 0.4982(7) 0.7666(7) 0.1822(5) 0.120(3) 1.0000 Uiso . . . . . .
O2 O 0.6283(9) 0.8447(9) 0.1597(7) 0.155(4) 1.0000 Uiso . . . . . .
H41 H 0.9014 0.2746 0.8496 0.0514 1.0000 Uiso R . . . . .
H51 H 1.0343 0.3089 0.9251 0.0607 1.0000 Uiso R . . . . .
H61 H 1.1580 0.2513 0.9080 0.0701 1.0000 Uiso R . . . . .
H71 H 1.1517 0.1615 0.8163 0.0702 1.0000 Uiso R . . . . .
H81 H 1.0194 0.1273 0.7398 0.0567 1.0000 Uiso R . . . . .
H131 H 1.0692 0.2598 0.5918 0.0542 1.0000 Uiso R . . . . .
H141 H 1.0842 0.3624 0.5102 0.0575 1.0000 Uiso R . . . . .
H151 H 0.9651 0.4380 0.4484 0.0647 1.0000 Uiso R . . . . .
H161 H 0.8371 0.4258 0.4727 0.0561 1.0000 Uiso R . . . . .
H201 H 0.6071 0.3592 0.4709 0.0539 1.0000 Uiso R . . . . .
H211 H 0.5294 0.4852 0.4380 0.0581 1.0000 Uiso R . . . . .
H221 H 0.5882 0.6177 0.4805 0.0674 1.0000 Uiso R . . . . .
H231 H 0.7253 0.6235 0.5562 0.0656 1.0000 Uiso R . . . . .
H241 H 0.7995 0.4967 0.5921 0.0609 1.0000 Uiso R . . . . .
H261 H 0.7458 0.2910 0.4218 0.0649 1.0000 Uiso R . . . . .
H271 H 0.6886 0.1832 0.3444 0.0791 1.0000 Uiso R . . . . .
H281 H 0.6315 0.0611 0.3810 0.0852 1.0000 Uiso R . . . . .
H291 H 0.6286 0.0469 0.4933 0.0658 1.0000 Uiso R . . . . .
H301 H 0.6897 0.1586 0.5730 0.0575 1.0000 Uiso R . . . . .
H311 H 0.9285 0.1316 0.5225 0.0537 1.0000 Uiso R . . . . .
H321 H 0.8665 -0.0036 0.4991 0.0626 1.0000 Uiso R . . . . .
H331 H 0.8002 -0.0681 0.5746 0.0591 1.0000 Uiso R . . . . .
H341 H 0.7958 0.0033 0.6738 0.0578 1.0000 Uiso R . . . . .
H361 H 0.6852 0.1740 0.7660 0.0521 1.0000 Uiso R . . . . .
H371 H 0.6261 0.0815 0.8317 0.0601 1.0000 Uiso R . . . . .
H381 H 0.6975 -0.0453 0.8765 0.0613 1.0000 Uiso R . . . . .
H391 H 0.8290 -0.0757 0.8602 0.0589 1.0000 Uiso R . . . . .
H401 H 0.8935 0.0218 0.8032 0.0545 1.0000 Uiso R . . . . .
H461 H 1.0016 0.4952 0.8379 0.0586 1.0000 Uiso R . . . . .
H471 H 0.9048 0.5594 0.8874 0.0669 1.0000 Uiso R . . . . .
H481 H 0.7592 0.5294 0.8424 0.0669 1.0000 Uiso R . . . . .
H491 H 1.0304 0.4148 0.7487 0.0541 1.0000 Uiso R . . . . .
H492 H 0.9722 0.3356 0.7251 0.0541 1.0000 Uiso R . . . . .
H493 H 0.9586 0.4179 0.6805 0.0541 1.0000 Uiso R . . . . .
H501 H 0.6317 0.5281 0.7742 0.0651 1.0000 Uiso R . . . . .
H511 H 0.4910 0.4855 0.7280 0.0749 1.0000 Uiso R . . . . .
H521 H 0.4614 0.3601 0.6639 0.0683 1.0000 Uiso R . . . . .
H541 H 0.5101 0.2431 0.6123 0.0699 1.0000 Uiso R . . . . .
H542 H 0.5962 0.2049 0.6547 0.0699 1.0000 Uiso R . . . . .
H543 H 0.5924 0.2595 0.5901 0.0699 1.0000 Uiso R . . . . .
H11 H 0.6144 0.5867 0.0644 0.0655 0.5000 Uiso R . . . . .
H12 H 0.5455 0.6258 0.0949 0.0655 0.5000 Uiso R . . . . .
H1 H 0.4855 0.7759 0.2246 0.1350 1.0000 Uiso R . . . . .
H2 H 0.4467 0.7657 0.1463 0.1350 1.0000 Uiso R . . . . .
H3 H 0.6613 0.8808 0.1947 0.1589 1.0000 Uiso R . . . . .
H4 H 0.6225 0.8706 0.1164 0.1589 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10642(9)
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
Cu1 . P2 . 2.267(2) yes
Cu1 . P18 . 2.288(2) yes
Cu1 . N41 . 2.085(6) yes
Cu1 . N44 . 2.116(6) yes
P2 . C3 . 1.831(7) yes
P2 . C9 . 1.841(7) yes
P2 . C35 . 1.840(7) yes
P18 . C17 . 1.838(8) yes
P18 . C19 . 1.848(8) yes
P18 . C25 . 1.838(8) yes
P55 . F56 . 1.562(6) yes
P55 . F57 . 1.557(7) yes
P55 . F58 . 1.597(6) yes
P55 . F59 . 1.615(6) yes
P55 . F60 . 1.572(6) yes
P55 . F61 . 1.588(6) yes
O11 . C10 . 1.393(9) yes
O11 . C12 . 1.393(8) yes
N41 . C42 . 1.340(10) yes
N41 . C53 . 1.359(9) yes
C3 . C4 . 1.396(10) yes
C3 . C8 . 1.378(11) yes
C4 . C5 . 1.400(10) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.383(13) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.361(13) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.397(11) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.385(10) yes
C9 . C34 . 1.400(11) yes
C10 . C31 . 1.389(10) yes
C12 . C13 . 1.381(11) yes
C12 . C17 . 1.410(10) yes
C13 . C14 . 1.395(11) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.385(12) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.353(12) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.398(11) yes
C16 . H161 . 0.950 no
C19 . C20 . 1.380(10) yes
C19 . C24 . 1.383(11) yes
C20 . C21 . 1.383(11) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.393(12) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.391(13) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.378(11) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.386(11) yes
C25 . C30 . 1.354(12) yes
C26 . C27 . 1.367(12) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.397(14) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.351(13) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.439(11) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.383(12) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.384(12) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.376(11) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.394(10) yes
C35 . C40 . 1.380(10) yes
C36 . C37 . 1.393(11) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.399(12) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.362(12) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.387(11) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
C42 . C43 . 1.485(11) yes
C42 . C50 . 1.381(11) yes
C43 . N44 . 1.350(10) yes
C43 . C48 . 1.400(11) yes
N44 . C45 . 1.350(9) yes
C45 . C46 . 1.395(10) yes
C45 . C49 . 1.489(10) yes
C46 . C47 . 1.364(12) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.383(12) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . C51 . 1.369(13) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.370(14) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.389(11) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.481(12) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
Cl2 . C1 . 1.636(18) yes
Cl4 . C1 . 1.72(2) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
O1 . H1 . 0.950 no
O1 . H2 . 0.950 no
O2 . H3 . 0.950 no
O2 . H4 . 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
P2 . Cu1 . P18 . 113.36(8) yes
P2 . Cu1 . N41 . 125.98(17) yes
P18 . Cu1 . N41 . 109.16(16) yes
P2 . Cu1 . N44 . 111.51(16) yes
P18 . Cu1 . N44 . 112.00(17) yes
N41 . Cu1 . N44 . 80.2(2) yes
Cu1 . P2 . C3 . 113.9(2) yes
Cu1 . P2 . C9 . 108.7(2) yes
C3 . P2 . C9 . 106.3(3) yes
Cu1 . P2 . C35 . 122.8(2) yes
C3 . P2 . C35 . 100.7(3) yes
C9 . P2 . C35 . 102.9(3) yes
Cu1 . P18 . C17 . 116.9(2) yes
Cu1 . P18 . C19 . 108.7(2) yes
C17 . P18 . C19 . 103.3(3) yes
Cu1 . P18 . C25 . 120.9(3) yes
C17 . P18 . C25 . 100.9(3) yes
C19 . P18 . C25 . 104.1(3) yes
F56 . P55 . F57 . 92.0(5) yes
F56 . P55 . F58 . 176.8(5) yes
F57 . P55 . F58 . 91.0(4) yes
F56 . P55 . F59 . 88.3(4) yes
F57 . P55 . F59 . 178.5(4) yes
F58 . P55 . F59 . 88.8(4) yes
F56 . P55 . F60 . 90.4(4) yes
F57 . P55 . F60 . 92.6(4) yes
F58 . P55 . F60 . 90.8(4) yes
F59 . P55 . F60 . 88.9(4) yes
F56 . P55 . F61 . 92.0(4) yes
F57 . P55 . F61 . 90.0(4) yes
F58 . P55 . F61 . 86.6(3) yes
F59 . P55 . F61 . 88.6(4) yes
F60 . P55 . F61 . 176.4(4) yes
C10 . O11 . C12 . 118.6(5) yes
Cu1 . N41 . C42 . 113.2(5) yes
Cu1 . N41 . C53 . 127.9(5) yes
C42 . N41 . C53 . 118.6(6) yes
P2 . C3 . C4 . 116.9(6) yes
P2 . C3 . C8 . 123.8(6) yes
C4 . C3 . C8 . 119.1(7) yes
C3 . C4 . C5 . 120.0(7) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 119.6(8) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 120.6(7) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . C8 . 120.1(8) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C3 . 120.6(8) yes
C7 . C8 . H81 . 120.0 no
C3 . C8 . H81 . 119.4 no
P2 . C9 . C10 . 117.8(5) yes
P2 . C9 . C34 . 123.8(6) yes
C10 . C9 . C34 . 117.7(6) yes
O11 . C10 . C9 . 115.8(6) yes
O11 . C10 . C31 . 122.1(7) yes
C9 . C10 . C31 . 122.0(7) yes
O11 . C12 . C13 . 119.0(6) yes
O11 . C12 . C17 . 118.6(6) yes
C13 . C12 . C17 . 122.1(7) yes
C12 . C13 . C14 . 118.9(7) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 119.2(8) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 121.6(8) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.3 no
C15 . C16 . C17 . 121.2(8) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.6 no
P18 . C17 . C12 . 119.2(5) yes
P18 . C17 . C16 . 123.8(6) yes
C12 . C17 . C16 . 116.9(7) yes
P18 . C19 . C20 . 121.5(6) yes
P18 . C19 . C24 . 118.5(5) yes
C20 . C19 . C24 . 119.9(7) yes
C19 . C20 . C21 . 120.0(8) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 120.1(7) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 119.8(7) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 119.4(8) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.6 no
C19 . C24 . C23 . 120.8(7) yes
C19 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.4 no
P18 . C25 . C26 . 121.0(6) yes
P18 . C25 . C30 . 119.2(6) yes
C26 . C25 . C30 . 119.7(7) yes
C25 . C26 . C27 . 121.0(8) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 119.1 no
C26 . C27 . C28 . 119.3(9) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 121.2(8) yes
C27 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 118.4(8) yes
C28 . C29 . H291 . 120.6 no
C30 . C29 . H291 . 121.0 no
C29 . C30 . C25 . 120.3(7) yes
C29 . C30 . H301 . 120.0 no
C25 . C30 . H301 . 119.7 no
C10 . C31 . C32 . 118.6(7) yes
C10 . C31 . H311 . 120.6 no
C32 . C31 . H311 . 120.8 no
C31 . C32 . C33 . 120.9(7) yes
C31 . C32 . H321 . 119.0 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 119.4(8) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 120.5 no
C9 . C34 . C33 . 121.3(7) yes
C9 . C34 . H341 . 119.4 no
C33 . C34 . H341 . 119.2 no
P2 . C35 . C36 . 119.4(6) yes
P2 . C35 . C40 . 121.4(6) yes
C36 . C35 . C40 . 119.2(7) yes
C35 . C36 . C37 . 119.5(7) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.2(8) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 119.8(7) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 120.2(7) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C35 . 121.0(7) yes
C39 . C40 . H401 . 119.2 no
C35 . C40 . H401 . 119.8 no
N41 . C42 . C43 . 116.6(7) yes
N41 . C42 . C50 . 122.5(7) yes
C43 . C42 . C50 . 120.9(8) yes
C42 . C43 . N44 . 116.4(7) yes
C42 . C43 . C48 . 121.8(7) yes
N44 . C43 . C48 . 121.7(7) yes
C43 . N44 . Cu1 . 111.3(5) yes
C43 . N44 . C45 . 119.0(6) yes
Cu1 . N44 . C45 . 127.4(5) yes
N44 . C45 . C46 . 120.6(7) yes
N44 . C45 . C49 . 117.8(6) yes
C46 . C45 . C49 . 121.4(6) yes
C45 . C46 . C47 . 120.9(7) yes
C45 . C46 . H461 . 119.6 no
C47 . C46 . H461 . 119.5 no
C46 . C47 . C48 . 118.5(7) yes
C46 . C47 . H471 . 121.1 no
C48 . C47 . H471 . 120.4 no
C43 . C48 . C47 . 119.2(7) yes
C43 . C48 . H481 . 120.2 no
C47 . C48 . H481 . 120.6 no
C45 . C49 . H491 . 109.0 no
C45 . C49 . H492 . 109.9 no
H491 . C49 . H492 . 109.5 no
C45 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C42 . C50 . C51 . 118.7(9) yes
C42 . C50 . H501 . 120.7 no
C51 . C50 . H501 . 120.7 no
C50 . C51 . C52 . 120.0(8) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 119.2(8) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 120.5 no
C52 . C53 . N41 . 121.1(8) yes
C52 . C53 . C54 . 121.3(7) yes
N41 . C53 . C54 . 117.6(7) yes
C53 . C54 . H541 . 108.9 no
C53 . C54 . H542 . 109.7 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.8 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
Cl4 . C1 . Cl2 . 108.8(11) yes
Cl4 . C1 . H11 . 112.1 no
Cl2 . C1 . H11 . 109.1 no
Cl4 . C1 . H12 . 107.7 no
Cl2 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 109.5 no
H1 . O1 . H2 . 109.5 no
H3 . O2 . H4 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 2 2 x .
-1 0 10 x .
1 1 4 x .
0 3 4 x .
0 1 4 x .
1 4 1 x .
-2 2 4 x .
_database_code_depnum_ccdc_archive 'CCDC 1009455'
