# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1041066'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_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          
; 
? 
;
#--------------------------------------------------------------- 
# _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                   25.8524(15)
_cell_length_b                   13.7588(8)
_cell_length_c                   27.0506(16)
_cell_angle_alpha                90
_cell_angle_beta                 111.601(2)
_cell_angle_gamma                90
_cell_volume                     8946.1(9)

_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'


_cell_formula_units_Z            8

# Given Formula = C51 H39 Cu1 F6 N3 O1 P3 
# Dc =      1.46 Fooo =   4016.00 Mu =     22.83 M =   1960.69
# Found Formula = C51 H39 Cu1 F6 N3 O1 P3 
# Dc =      1.46 FOOO =   4016.00 Mu =     22.83 M =   1960.69

_chemical_formula_sum            'C51 H39 Cu1 F6 N3 O1 P3'
_chemical_formula_moiety         'C51 H39 Cu N3 O P2, F6 P'
_chemical_compound_source        ?
_chemical_formula_weight         980.35


_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      4
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4016
_exptl_absorpt_coefficient_mu    2.283

# Sheldrick geometric approximatio 0.89 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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            90551
_reflns_number_total             16223
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16223 
# Theoretical number of reflections is about 32630 


_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         68.044
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        66.683
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -31
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_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         -0.65
_refine_diff_density_max         0.81


# 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         15682
_refine_ls_number_restraints     169
_refine_ls_number_parameters     1235
_oxford_refine_ls_R_factor_ref   0.0328
_refine_ls_wR_factor_ref         0.0349
_refine_ls_goodness_of_fit_ref   1.0943
_refine_ls_shift/su_max          0.0065561
_refine_ls_shift/su_mean         0.0006935


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16151
_refine_ls_R_factor_all          0.0336
_refine_ls_wR_factor_all         0.0373

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15857
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0352

# 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: 
 0.403 0.573 0.325 0.125 0.287E-01 
;

# start Validation Reply Form
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0         23       
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 0.831843(7) 0.740082(14) 0.849340(7) 0.0143 1.0000 Uani . . . . . .
C3 C 0.76179(6) 0.86334(10) 0.90829(5) 0.0189 1.0000 Uani . . . . . .
C4 C 0.74313(6) 0.78587(11) 0.93091(6) 0.0228 1.0000 Uani . . . . . .
C5 C 0.68707(7) 0.77688(12) 0.92287(7) 0.0293 1.0000 Uani . . . . . .
C6 C 0.64902(7) 0.84441(13) 0.89203(7) 0.0313 1.0000 Uani . . . . . .
C7 C 0.66703(7) 0.92129(13) 0.86967(7) 0.0316 1.0000 Uani . . . . . .
C8 C 0.72305(6) 0.93084(11) 0.87745(6) 0.0247 1.0000 Uani . . . . . .
C9 C 0.84816(6) 0.98338(10) 0.89711(5) 0.0185 1.0000 Uani . . . . . .
C10 C 0.87890(6) 1.00197(10) 0.86532(5) 0.0198 1.0000 Uani . . . . . .
C12 C 0.95158(6) 0.88978(11) 0.87471(6) 0.0228 1.0000 Uani . . . . . .
C13 C 0.99075(7) 0.94572(12) 0.91292(8) 0.0370 1.0000 Uani . . . . . .
C14 C 1.04307(7) 0.90623(14) 0.94064(9) 0.0467 1.0000 Uani . . . . . .
C15 C 1.05594(7) 0.81290(14) 0.92999(8) 0.0414 1.0000 Uani . . . . . .
C16 C 1.01579(6) 0.75668(12) 0.89241(7) 0.0300 1.0000 Uani . . . . . .
C17 C 0.96243(6) 0.79369(11) 0.86471(6) 0.0222 1.0000 Uani . . . . . .
C19 C 0.89014(6) 0.74787(11) 0.75539(6) 0.0231 1.0000 Uani . . . . . .
C20 C 0.92501(7) 0.80635(14) 0.73953(7) 0.0330 1.0000 Uani . . . . . .
C21 C 0.91437(7) 0.81947(15) 0.68543(7) 0.0406 1.0000 Uani . . . . . .
C22 C 0.86903(8) 0.77512(14) 0.64748(7) 0.0392 1.0000 Uani . . . . . .
C23 C 0.83313(9) 0.71883(14) 0.66312(7) 0.0400 1.0000 Uani . . . . . .
C24 C 0.84361(7) 0.70584(12) 0.71701(6) 0.0312 1.0000 Uani . . . . . .
C25 C 0.93724(6) 0.59779(10) 0.83093(6) 0.0193 1.0000 Uani . . . . . .
C26 C 0.93907(6) 0.53925(11) 0.87344(6) 0.0207 1.0000 Uani . . . . . .
C27 C 0.96407(6) 0.44804(11) 0.88036(6) 0.0249 1.0000 Uani . . . . . .
C28 C 0.98705(6) 0.41487(12) 0.84478(6) 0.0296 1.0000 Uani . . . . . .
C29 C 0.98605(8) 0.47366(15) 0.80274(7) 0.0401 1.0000 Uani . . . . . .
C30 C 0.96124(7) 0.56447(14) 0.79576(7) 0.0347 1.0000 Uani . . . . . .
C31 C 0.88893(6) 1.09668(11) 0.85266(6) 0.0253 1.0000 Uani . . . . . .
C32 C 0.86898(7) 1.17411(11) 0.87323(6) 0.0297 1.0000 Uani . . . . . .
C33 C 0.83987(7) 1.15763(11) 0.90650(6) 0.0290 1.0000 Uani . . . . . .
C34 C 0.82968(6) 1.06298(11) 0.91842(6) 0.0245 1.0000 Uani . . . . . .
C35 C 0.87766(6) 0.84632(10) 0.98044(5) 0.0216 1.0000 Uani . . . . . .
C36 C 0.86168(8) 0.87455(13) 1.02227(6) 0.0324 1.0000 Uani . . . . . .
C37 C 0.89909(9) 0.86586(15) 1.07441(7) 0.0430 1.0000 Uani . . . . . .
C38 C 0.95247(9) 0.83126(13) 1.08509(7) 0.0415 1.0000 Uani . . . . . .
C39 C 0.96859(8) 0.80493(12) 1.04387(7) 0.0373 1.0000 Uani . . . . . .
C40 C 0.93133(7) 0.81124(11) 0.99158(6) 0.0281 1.0000 Uani . . . . . .
C42 C 0.76699(6) 0.89111(11) 0.76473(5) 0.0207 1.0000 Uani . . . . . .
C43 C 0.71919(7) 0.94404(11) 0.73726(6) 0.0266 1.0000 Uani . . . . . .
C44 C 0.66820(7) 0.90470(12) 0.73193(6) 0.0294 1.0000 Uani . . . . . .
C45 C 0.66603(6) 0.81468(11) 0.75382(6) 0.0245 1.0000 Uani . . . . . .
C46 C 0.71586(6) 0.76662(10) 0.78132(5) 0.0174 1.0000 Uani . . . . . .
C47 C 0.71768(6) 0.67172(10) 0.80819(5) 0.0165 1.0000 Uani . . . . . .
C49 C 0.76948(6) 0.56089(10) 0.87136(5) 0.0165 1.0000 Uani . . . . . .
C50 C 0.72330(6) 0.50027(11) 0.86033(6) 0.0217 1.0000 Uani . . . . . .
C51 C 0.67340(6) 0.52704(11) 0.82152(6) 0.0243 1.0000 Uani . . . . . .
C52 C 0.67016(6) 0.61437(11) 0.79544(6) 0.0213 1.0000 Uani . . . . . .
C53 C 0.82262(6) 0.53231(10) 0.91441(5) 0.0173 1.0000 Uani . . . . . .
C55 C 0.89692(6) 0.57519(11) 0.98853(6) 0.0261 1.0000 Uani . . . . . .
C56 C 0.91573(6) 0.47985(12) 0.99799(6) 0.0276 1.0000 Uani . . . . . .
C57 C 0.88619(6) 0.40867(11) 0.96296(6) 0.0255 1.0000 Uani . . . . . .
C58 C 0.83885(6) 0.43500(10) 0.92054(6) 0.0216 1.0000 Uani . . . . . .
N41 N 0.76552(5) 0.80492(9) 0.78685(4) 0.0171 1.0000 Uani . . . . . .
N48 N 0.76724(4) 0.64498(8) 0.84493(4) 0.0144 1.0000 Uani . . . . . .
N54 N 0.85139(5) 0.60254(9) 0.94748(5) 0.0205 1.0000 Uani . . . . . .
O11 O 0.89911(4) 0.92492(7) 0.84414(4) 0.0199 1.0000 Uani . . . . . .
H41 H 0.7693 0.7380 0.9513 0.0288 1.0000 Uiso R . . . . .
H51 H 0.6748 0.7239 0.9384 0.0374 1.0000 Uiso R . . . . .
H61 H 0.6106 0.8381 0.8861 0.0402 1.0000 Uiso R . . . . .
H71 H 0.6413 0.9679 0.8483 0.0398 1.0000 Uiso R . . . . .
H81 H 0.7352 0.9836 0.8615 0.0309 1.0000 Uiso R . . . . .
H131 H 0.9819 1.0105 0.9203 0.0466 1.0000 Uiso R . . . . .
H141 H 1.0698 0.9438 0.9667 0.0562 1.0000 Uiso R . . . . .
H151 H 1.0920 0.7878 0.9478 0.0522 1.0000 Uiso R . . . . .
H161 H 1.0251 0.6918 0.8858 0.0379 1.0000 Uiso R . . . . .
H201 H 0.9560 0.8371 0.7658 0.0416 1.0000 Uiso R . . . . .
H211 H 0.9386 0.8584 0.6749 0.0496 1.0000 Uiso R . . . . .
H221 H 0.8621 0.7830 0.6109 0.0491 1.0000 Uiso R . . . . .
H231 H 0.8016 0.6898 0.6374 0.0517 1.0000 Uiso R . . . . .
H241 H 0.8184 0.6680 0.7279 0.0396 1.0000 Uiso R . . . . .
H261 H 0.9227 0.5608 0.8983 0.0278 1.0000 Uiso R . . . . .
H271 H 0.9648 0.4080 0.9094 0.0327 1.0000 Uiso R . . . . .
H281 H 1.0027 0.3518 0.8484 0.0373 1.0000 Uiso R . . . . .
H291 H 1.0028 0.4514 0.7795 0.0508 1.0000 Uiso R . . . . .
H301 H 0.9604 0.6042 0.7665 0.0436 1.0000 Uiso R . . . . .
H311 H 0.9096 1.1061 0.8307 0.0321 1.0000 Uiso R . . . . .
H321 H 0.8757 1.2387 0.8645 0.0367 1.0000 Uiso R . . . . .
H331 H 0.8265 1.2107 0.9206 0.0379 1.0000 Uiso R . . . . .
H341 H 0.8092 1.0517 0.9413 0.0319 1.0000 Uiso R . . . . .
H361 H 0.8250 0.8993 1.0153 0.0417 1.0000 Uiso R . . . . .
H371 H 0.8888 0.8834 1.1031 0.0543 1.0000 Uiso R . . . . .
H381 H 0.9776 0.8262 1.1206 0.0507 1.0000 Uiso R . . . . .
H391 H 1.0057 0.7820 1.0506 0.0476 1.0000 Uiso R . . . . .
H401 H 0.9428 0.7916 0.9633 0.0353 1.0000 Uiso R . . . . .
H421 H 0.8019 0.9161 0.7675 0.0271 1.0000 Uiso R . . . . .
H431 H 0.7218 1.0056 0.7222 0.0342 1.0000 Uiso R . . . . .
H441 H 0.6353 0.9394 0.7143 0.0375 1.0000 Uiso R . . . . .
H451 H 0.6314 0.7868 0.7512 0.0314 1.0000 Uiso R . . . . .
H501 H 0.7263 0.4418 0.8799 0.0282 1.0000 Uiso R . . . . .
H511 H 0.6418 0.4863 0.8132 0.0313 1.0000 Uiso R . . . . .
H521 H 0.6361 0.6346 0.7692 0.0274 1.0000 Uiso R . . . . .
H551 H 0.9172 0.6242 1.0125 0.0335 1.0000 Uiso R . . . . .
H561 H 0.9480 0.4647 1.0275 0.0353 1.0000 Uiso R . . . . .
H571 H 0.8985 0.3428 0.9685 0.0320 1.0000 Uiso R . . . . .
H581 H 0.8177 0.3879 0.8950 0.0286 1.0000 Uiso R . . . . .
P1 P 0.904103(14) 0.71727(3) 0.825048(13) 0.0168 1.0000 Uani . . . . . .
P2 P 0.833185(14) 0.85737(2) 0.910390(13) 0.0148 1.0000 Uani . . . . . .
Cu59 Cu 0.664357(8) 0.780046(15) 1.116750(8) 0.0195 1.0000 Uani . . . . . .
C61 C 0.63807(6) 0.60766(10) 1.01295(5) 0.0185 1.0000 Uani . . . . . .
C62 C 0.58652(6) 0.65178(11) 0.98702(6) 0.0240 1.0000 Uani . . . . . .
C63 C 0.55756(7) 0.63403(12) 0.93291(7) 0.0342 1.0000 Uani . . . . . .
C64 C 0.57906(8) 0.57202(13) 0.90545(6) 0.0372 1.0000 Uani . . . . . .
C65 C 0.62928(8) 0.52611(13) 0.93137(6) 0.0336 1.0000 Uani . . . . . .
C66 C 0.65910(6) 0.54402(11) 0.98477(6) 0.0245 1.0000 Uani . . . . . .
C67 C 0.74615(6) 0.60995(10) 1.09491(5) 0.0178 1.0000 Uani . . . . . .
C68 C 0.78182(6) 0.55254(11) 1.13534(6) 0.0235 1.0000 Uani . . . . . .
C69 C 0.83782(7) 0.54556(13) 1.14248(7) 0.0320 1.0000 Uani . . . . . .
C70 C 0.85824(7) 0.59536(14) 1.10915(8) 0.0375 1.0000 Uani . . . . . .
C71 C 0.82322(7) 0.65382(13) 1.06933(8) 0.0357 1.0000 Uani . . . . . .
C72 C 0.76758(6) 0.66242(11) 1.06256(7) 0.0266 1.0000 Uani . . . . . .
C73 C 0.65263(6) 0.51655(10) 1.10891(5) 0.0164 1.0000 Uani . . . . . .
C74 C 0.61319(6) 0.51944(10) 1.13250(5) 0.0182 1.0000 Uani . . . . . .
C76 C 0.54390(6) 0.64295(10) 1.10163(6) 0.0186 1.0000 Uani . . . . . .
C77 C 0.50666(6) 0.58468(11) 1.06332(6) 0.0250 1.0000 Uani . . . . . .
C78 C 0.45859(6) 0.62644(12) 1.02693(6) 0.0296 1.0000 Uani . . . . . .
C79 C 0.44846(6) 0.72483(12) 1.02896(7) 0.0304 1.0000 Uani . . . . . .
C80 C 0.48700(6) 0.78319(11) 1.06729(6) 0.0248 1.0000 Uani . . . . . .
C81 C 0.53550(6) 0.74323(10) 1.10392(6) 0.0190 1.0000 Uani . . . . . .
C83 C 0.60557(6) 0.78353(11) 1.21495(6) 0.0205 1.0000 Uani . . . . . .
C84 C 0.65208(7) 0.82326(11) 1.25470(6) 0.0257 1.0000 Uani . . . . . .
C85 C 0.66281(7) 0.80301(13) 1.30794(6) 0.0319 1.0000 Uani . . . . . .
C86 C 0.62736(7) 0.74333(14) 1.32183(7) 0.0365 1.0000 Uani . . . . . .
C87 C 0.58134(7) 0.70301(15) 1.28272(7) 0.0376 1.0000 Uani . . . . . .
C88 C 0.57028(6) 0.72329(13) 1.22915(6) 0.0286 1.0000 Uani . . . . . .
C89 C 0.56406(6) 0.93739(10) 1.14170(5) 0.0188 1.0000 Uani . . . . . .
C90 C 0.57302(6) 1.00668(11) 1.10835(6) 0.0238 1.0000 Uani . . . . . .
C91 C 0.55092(7) 1.10024(11) 1.10511(7) 0.0288 1.0000 Uani . . . . . .
C92 C 0.52046(7) 1.12511(11) 1.13563(6) 0.0287 1.0000 Uani . . . . . .
C93 C 0.51067(7) 1.05645(13) 1.16861(7) 0.0339 1.0000 Uani . . . . . .
C94 C 0.53216(7) 0.96298(12) 1.17151(6) 0.0299 1.0000 Uani . . . . . .
C95 C 0.59532(6) 0.43608(11) 1.15064(6) 0.0241 1.0000 Uani . . . . . .
C96 C 0.61675(7) 0.34691(11) 1.14397(6) 0.0266 1.0000 Uani . . . . . .
C97 C 0.65520(7) 0.34133(11) 1.11943(6) 0.0259 1.0000 Uani . . . . . .
C98 C 0.67299(6) 0.42524(10) 1.10191(6) 0.0208 1.0000 Uani . . . . . .
C100 C 0.69350(6) 0.94887(10) 1.06116(6) 0.0205 1.0000 Uani . . . . . .
C101 C 0.74329(6) 0.93047(10) 1.11022(6) 0.0202 1.0000 Uani . . . . . .
C103 C 0.78571(6) 0.83013(10) 1.18275(6) 0.0193 1.0000 Uani . . . . . .
C104 C 0.78205(6) 0.74171(10) 1.21307(5) 0.0196 1.0000 Uani . . . . . .
C106 C 0.72562(7) 0.63538(11) 1.23531(6) 0.0254 1.0000 Uani . . . . . .
C107 C 0.77095(7) 0.58187(12) 1.26783(6) 0.0317 1.0000 Uani . . . . . .
C108 C 0.82361(7) 0.61018(12) 1.27171(7) 0.0336 1.0000 Uani . . . . . .
C109 C 0.82966(6) 0.69136(12) 1.24427(6) 0.0275 1.0000 Uani . . . . . .
C110 C 0.83375(6) 0.88665(12) 1.19915(7) 0.0281 1.0000 Uani . . . . . .
C111 C 0.83551(7) 0.96794(13) 1.16999(8) 0.0353 1.0000 Uani . . . . . .
C112 C 0.79020(6) 0.99013(12) 1.12470(7) 0.0311 1.0000 Uani . . . . . .
C113 C 0.68975(8) 1.02922(14) 1.02904(8) 0.0405 1.0000 Uani . . . . . .
C114 C 0.64230(8) 1.04339(14) 0.98439(8) 0.0429 1.0000 Uani . . . . . .
C115 C 0.59985(7) 0.97735(12) 0.97283(6) 0.0292 1.0000 Uani . . . . . .
C116 C 0.60637(6) 0.89927(11) 1.00670(6) 0.0244 1.0000 Uani . . . . . .
N99 N 0.65214(5) 0.88415(8) 1.05015(5) 0.0196 1.0000 Uani . . . . . .
N102 N 0.74058(5) 0.85307(8) 1.13952(5) 0.0169 1.0000 Uani . . . . . .
N105 N 0.73082(5) 0.71358(9) 1.20812(5) 0.0206 1.0000 Uani . . . . . .
O75 O 0.59206(4) 0.60867(7) 1.14056(4) 0.0185 1.0000 Uani . . . . . .
H621 H 0.5705 0.6939 1.0071 0.0313 1.0000 Uiso R . . . . .
H631 H 0.5236 0.6648 0.9158 0.0422 1.0000 Uiso R . . . . .
H641 H 0.5594 0.5608 0.8692 0.0475 1.0000 Uiso R . . . . .
H651 H 0.6440 0.4816 0.9123 0.0437 1.0000 Uiso R . . . . .
H661 H 0.6940 0.5129 1.0021 0.0315 1.0000 Uiso R . . . . .
H681 H 0.7684 0.5179 1.1584 0.0303 1.0000 Uiso R . . . . .
H691 H 0.8618 0.5056 1.1703 0.0404 1.0000 Uiso R . . . . .
H701 H 0.8960 0.5892 1.1134 0.0461 1.0000 Uiso R . . . . .
H711 H 0.8374 0.6884 1.0469 0.0443 1.0000 Uiso R . . . . .
H721 H 0.7433 0.7045 1.0356 0.0348 1.0000 Uiso R . . . . .
H771 H 0.5137 0.5171 1.0614 0.0323 1.0000 Uiso R . . . . .
H781 H 0.4328 0.5871 1.0007 0.0376 1.0000 Uiso R . . . . .
H791 H 0.4149 0.7527 1.0042 0.0387 1.0000 Uiso R . . . . .
H801 H 0.4802 0.8514 1.0681 0.0323 1.0000 Uiso R . . . . .
H841 H 0.6766 0.8642 1.2448 0.0336 1.0000 Uiso R . . . . .
H851 H 0.6945 0.8298 1.3348 0.0403 1.0000 Uiso R . . . . .
H861 H 0.6347 0.7299 1.3582 0.0448 1.0000 Uiso R . . . . .
H871 H 0.5572 0.6615 1.2922 0.0477 1.0000 Uiso R . . . . .
H881 H 0.5388 0.6957 1.2021 0.0359 1.0000 Uiso R . . . . .
H901 H 0.5952 0.9909 1.0884 0.0305 1.0000 Uiso R . . . . .
H911 H 0.5568 1.1470 1.0818 0.0371 1.0000 Uiso R . . . . .
H921 H 0.5065 1.1891 1.1349 0.0363 1.0000 Uiso R . . . . .
H931 H 0.4888 1.0737 1.1894 0.0429 1.0000 Uiso R . . . . .
H941 H 0.5251 0.9160 1.1940 0.0391 1.0000 Uiso R . . . . .
H951 H 0.5687 0.4404 1.1670 0.0301 1.0000 Uiso R . . . . .
H961 H 0.6045 0.2895 1.1556 0.0342 1.0000 Uiso R . . . . .
H971 H 0.6692 0.2800 1.1146 0.0336 1.0000 Uiso R . . . . .
H981 H 0.6997 0.4210 1.0853 0.0269 1.0000 Uiso R . . . . .
H1061 H 0.6889 0.6166 1.2320 0.0316 1.0000 Uiso R . . . . .
H1071 H 0.7654 0.5280 1.2872 0.0392 1.0000 Uiso R . . . . .
H1081 H 0.8546 0.5737 1.2921 0.0413 1.0000 Uiso R . . . . .
H1091 H 0.8658 0.7122 1.2463 0.0355 1.0000 Uiso R . . . . .
H1101 H 0.8648 0.8694 1.2299 0.0355 1.0000 Uiso R . . . . .
H1111 H 0.8673 1.0077 1.1812 0.0442 1.0000 Uiso R . . . . .
H1121 H 0.7907 1.0447 1.1037 0.0395 1.0000 Uiso R . . . . .
H1131 H 0.7199 1.0725 1.0379 0.0517 1.0000 Uiso R . . . . .
H1141 H 0.6392 1.0981 0.9622 0.0531 1.0000 Uiso R . . . . .
H1151 H 0.5670 0.9845 0.9424 0.0372 1.0000 Uiso R . . . . .
H1161 H 0.5767 0.8534 0.9999 0.0318 1.0000 Uiso R . . . . .
P3 P 0.672952(13) 0.62938(2) 1.084401(13) 0.0140 1.0000 Uani . . . . . .
P4 P 0.594692(13) 0.81520(2) 1.146146(13) 0.0159 1.0000 Uani . . . . . .
P6 P 0.503256(14) 0.67543(3) 0.750003(14) 0.0211 1.0000 Uani . . . . . .
F7 F 0.46534(4) 0.76765(8) 0.72462(5) 0.0456 1.0000 Uani . . . . . .
F8 F 0.46931(4) 0.66049(9) 0.78844(4) 0.0421 1.0000 Uani . . . . . .
F9 F 0.54142(4) 0.58314(8) 0.77505(4) 0.0399 1.0000 Uani . . . . . .
F10 F 0.53793(4) 0.69362(8) 0.71220(3) 0.0304 1.0000 Uani . . . . . .
F11 F 0.54626(4) 0.74328(9) 0.79382(4) 0.0440 1.0000 Uani . . . . . .
F12 F 0.46060(4) 0.60828(9) 0.70611(4) 0.0438 1.0000 Uani . . . . . .
P5 P 0.75741(3) 0.27783(5) 1.00833(3) 0.0210 0.897(2) Uani D U P 1 1 .
F1 F 0.73679(6) 0.34782(10) 0.95817(6) 0.0623 0.897(2) Uani D U P 1 1 .
F2 F 0.69599(6) 0.27396(10) 1.00841(7) 0.0620 0.897(2) Uani D U P 1 1 .
F3 F 0.77829(7) 0.20772(11) 1.05856(6) 0.0737 0.897(2) Uani D U P 1 1 .
F4 F 0.81857(6) 0.28136(10) 1.00786(6) 0.0549 0.897(2) Uani D U P 1 1 .
F5 F 0.77083(6) 0.36999(10) 1.04664(6) 0.0545 0.897(2) Uani D U P 1 1 .
F6 F 0.74330(5) 0.18532(8) 0.97012(5) 0.0451 0.897(2) Uani D U P 1 1 .
P105 P 0.7612(3) 0.2792(4) 1.0087(2) 0.0273 0.103(2) Uani D U P 1 2 .
F101 F 0.7580(4) 0.3034(7) 0.9511(3) 0.0518 0.103(2) Uani D U P 1 2 .
F102 F 0.6965(4) 0.2563(8) 0.9862(4) 0.0554 0.103(2) Uani D U P 1 2 .
F103 F 0.7643(5) 0.2555(8) 1.0653(4) 0.0721 0.103(2) Uani D U P 1 2 .
F104 F 0.8255(4) 0.3020(7) 1.0310(4) 0.0521 0.103(2) Uani D U P 1 2 .
F105 F 0.7487(4) 0.3873(7) 1.0168(5) 0.0583 0.103(2) Uani D U P 1 2 .
F106 F 0.7739(5) 0.1689(6) 1.0004(4) 0.0527 0.103(2) Uani D U P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.04983(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
Cu1 . N41 . 2.1117(11) yes
Cu1 . N48 . 2.0901(11) yes
Cu1 . P1 . 2.2190(4) yes
Cu1 . P2 . 2.3001(4) yes
C3 . C4 . 1.400(2) yes
C3 . C8 . 1.395(2) yes
C3 . P2 . 1.8275(14) yes
C4 . C5 . 1.389(2) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.387(2) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.382(3) yes
C6 . H61 . 0.949 no
C7 . C8 . 1.391(2) yes
C7 . H71 . 0.952 no
C8 . H81 . 0.954 no
C9 . C10 . 1.393(2) yes
C9 . C34 . 1.401(2) yes
C9 . P2 . 1.8405(14) yes
C10 . C31 . 1.396(2) yes
C10 . O11 . 1.3948(18) yes
C12 . C13 . 1.384(2) yes
C12 . C17 . 1.398(2) yes
C12 . O11 . 1.3897(17) yes
C13 . C14 . 1.393(2) yes
C13 . H131 . 0.959 no
C14 . C15 . 1.383(3) yes
C14 . H141 . 0.940 no
C15 . C16 . 1.390(3) yes
C15 . H151 . 0.942 no
C16 . C17 . 1.401(2) yes
C16 . H161 . 0.959 no
C17 . P1 . 1.8273(15) yes
C19 . C20 . 1.389(2) yes
C19 . C24 . 1.393(2) yes
C19 . P1 . 1.8324(15) yes
C20 . C21 . 1.398(2) yes
C20 . H201 . 0.952 no
C21 . C22 . 1.384(3) yes
C21 . H211 . 0.945 no
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.945 no
C23 . C24 . 1.393(2) yes
C23 . H231 . 0.944 no
C24 . H241 . 0.961 no
C25 . C26 . 1.390(2) yes
C25 . C30 . 1.391(2) yes
C25 . P1 . 1.8334(14) yes
C26 . C27 . 1.392(2) yes
C26 . H261 . 0.964 no
C27 . C28 . 1.382(2) yes
C27 . H271 . 0.953 no
C28 . C29 . 1.388(3) yes
C28 . H281 . 0.948 no
C29 . C30 . 1.385(3) yes
C29 . H291 . 0.938 no
C30 . H301 . 0.955 no
C31 . C32 . 1.386(2) yes
C31 . H311 . 0.944 no
C32 . C33 . 1.388(2) yes
C32 . H321 . 0.951 no
C33 . C34 . 1.390(2) yes
C33 . H331 . 0.947 no
C34 . H341 . 0.964 no
C35 . C36 . 1.395(2) yes
C35 . C40 . 1.393(2) yes
C35 . P2 . 1.8252(14) yes
C36 . C37 . 1.391(2) yes
C36 . H361 . 0.959 no
C37 . C38 . 1.386(3) yes
C37 . H371 . 0.939 no
C38 . C39 . 1.375(3) yes
C38 . H381 . 0.943 no
C39 . C40 . 1.390(2) yes
C39 . H391 . 0.962 no
C40 . H401 . 0.955 no
C42 . C43 . 1.391(2) yes
C42 . N41 . 1.3350(19) yes
C42 . H421 . 0.943 no
C43 . C44 . 1.383(2) yes
C43 . H431 . 0.953 no
C44 . C45 . 1.383(2) yes
C44 . H441 . 0.938 no
C45 . C46 . 1.395(2) yes
C45 . H451 . 0.952 no
C46 . C47 . 1.4868(19) yes
C46 . N41 . 1.3441(18) yes
C47 . C52 . 1.392(2) yes
C47 . N48 . 1.3517(18) yes
C49 . C50 . 1.3957(19) yes
C49 . C53 . 1.4899(19) yes
C49 . N48 . 1.3501(18) yes
C50 . C51 . 1.380(2) yes
C50 . H501 . 0.951 no
C51 . C52 . 1.380(2) yes
C51 . H511 . 0.947 no
C52 . H521 . 0.947 no
C53 . C58 . 1.395(2) yes
C53 . N54 . 1.3407(18) yes
C55 . C56 . 1.390(2) yes
C55 . N54 . 1.3407(19) yes
C55 . H551 . 0.949 no
C56 . C57 . 1.381(2) yes
C56 . H561 . 0.941 no
C57 . C58 . 1.383(2) yes
C57 . H571 . 0.954 no
C58 . H581 . 0.958 no
Cu59 . N99 . 2.2310(12) yes
Cu59 . N102 . 2.0923(11) yes
Cu59 . N105 . 2.6021(12) yes
Cu59 . P3 . 2.2925(4) yes
Cu59 . P4 . 2.2725(4) yes
C61 . C62 . 1.396(2) yes
C61 . C66 . 1.396(2) yes
C61 . P3 . 1.8317(14) yes
C62 . C63 . 1.398(2) yes
C62 . H621 . 0.984 no
C63 . C64 . 1.376(3) yes
C63 . H631 . 0.930 no
C64 . C65 . 1.381(3) yes
C64 . H641 . 0.936 no
C65 . C66 . 1.386(2) yes
C65 . H651 . 0.963 no
C66 . H661 . 0.953 no
C67 . C68 . 1.389(2) yes
C67 . C72 . 1.397(2) yes
C67 . P3 . 1.8267(14) yes
C68 . C69 . 1.392(2) yes
C68 . H681 . 0.945 no
C69 . C70 . 1.383(3) yes
C69 . H691 . 0.953 no
C70 . C71 . 1.382(3) yes
C70 . H701 . 0.943 no
C71 . C72 . 1.387(2) yes
C71 . H711 . 0.945 no
C72 . H721 . 0.960 no
C73 . C74 . 1.388(2) yes
C73 . C98 . 1.402(2) yes
C73 . P3 . 1.8390(14) yes
C74 . C95 . 1.391(2) yes
C74 . O75 . 1.3931(17) yes
C76 . C77 . 1.382(2) yes
C76 . C81 . 1.402(2) yes
C76 . O75 . 1.3843(17) yes
C77 . C78 . 1.394(2) yes
C77 . H771 . 0.953 no
C78 . C79 . 1.384(2) yes
C78 . H781 . 0.945 no
C79 . C80 . 1.397(2) yes
C79 . H791 . 0.959 no
C80 . C81 . 1.393(2) yes
C80 . H801 . 0.956 no
C81 . P4 . 1.8275(14) yes
C83 . C84 . 1.396(2) yes
C83 . C88 . 1.387(2) yes
C83 . P4 . 1.8297(15) yes
C84 . C85 . 1.391(2) yes
C84 . H841 . 0.957 no
C85 . C86 . 1.382(3) yes
C85 . H851 . 0.947 no
C86 . C87 . 1.384(3) yes
C86 . H861 . 0.949 no
C87 . C88 . 1.398(2) yes
C87 . H871 . 0.949 no
C88 . H881 . 0.951 no
C89 . C90 . 1.389(2) yes
C89 . C94 . 1.394(2) yes
C89 . P4 . 1.8433(14) yes
C90 . C91 . 1.398(2) yes
C90 . H901 . 0.947 no
C91 . C92 . 1.378(2) yes
C91 . H911 . 0.953 no
C92 . C93 . 1.385(3) yes
C92 . H921 . 0.949 no
C93 . C94 . 1.392(2) yes
C93 . H931 . 0.964 no
C94 . H941 . 0.951 no
C95 . C96 . 1.385(2) yes
C95 . H951 . 0.947 no
C96 . C97 . 1.386(2) yes
C96 . H961 . 0.947 no
C97 . C98 . 1.389(2) yes
C97 . H971 . 0.946 no
C98 . H981 . 0.954 no
C100 . C101 . 1.492(2) yes
C100 . C113 . 1.387(2) yes
C100 . N99 . 1.3381(19) yes
C101 . C112 . 1.396(2) yes
C101 . N102 . 1.3448(19) yes
C103 . C104 . 1.489(2) yes
C103 . C110 . 1.392(2) yes
C103 . N102 . 1.3504(18) yes
C104 . C109 . 1.394(2) yes
C104 . N105 . 1.3384(19) yes
C106 . C107 . 1.389(2) yes
C106 . N105 . 1.338(2) yes
C106 . H1061 . 0.956 no
C107 . C108 . 1.383(3) yes
C107 . H1071 . 0.949 no
C108 . C109 . 1.381(2) yes
C108 . H1081 . 0.933 no
C109 . H1091 . 0.959 no
C110 . C111 . 1.379(2) yes
C110 . H1101 . 0.949 no
C111 . C112 . 1.382(2) yes
C111 . H1111 . 0.941 no
C112 . H1121 . 0.944 no
C113 . C114 . 1.382(3) yes
C113 . H1131 . 0.939 no
C114 . C115 . 1.369(3) yes
C114 . H1141 . 0.948 no
C115 . C116 . 1.381(2) yes
C115 . H1151 . 0.946 no
C116 . N99 . 1.3419(19) yes
C116 . H1161 . 0.957 no
P6 . F7 . 1.5957(11) yes
P6 . F8 . 1.6015(9) yes
P6 . F9 . 1.5978(10) yes
P6 . F10 . 1.6084(9) yes
P6 . F11 . 1.5943(10) yes
P6 . F12 . 1.5859(10) yes
P5 . F1 . 1.5874(14) yes
P5 . F2 . 1.5896(15) yes
P5 . F3 . 1.5899(15) yes
P5 . F4 . 1.5865(15) yes
P5 . F5 . 1.5929(14) yes
P5 . F6 . 1.5951(13) yes
P105 . F101 . 1.566(8) yes
P105 . F102 . 1.588(9) yes
P105 . F103 . 1.540(9) yes
P105 . F104 . 1.578(9) yes
P105 . F105 . 1.554(8) yes
P105 . F106 . 1.587(8) 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
N41 . Cu1 . N48 . 79.78(4) yes
N41 . Cu1 . P1 . 110.28(3) yes
N48 . Cu1 . P1 . 129.54(3) yes
N41 . Cu1 . P2 . 94.10(3) yes
N48 . Cu1 . P2 . 106.31(3) yes
P1 . Cu1 . P2 . 121.334(15) yes
C4 . C3 . C8 . 118.76(13) yes
C4 . C3 . P2 . 117.30(11) yes
C8 . C3 . P2 . 122.89(11) yes
C3 . C4 . C5 . 120.44(14) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 120.17(15) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 119.85(14) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 120.39(15) yes
C6 . C7 . H71 . 120.6 no
C8 . C7 . H71 . 119.0 no
C3 . C8 . C7 . 120.39(14) yes
C3 . C8 . H81 . 119.6 no
C7 . C8 . H81 . 120.1 no
C10 . C9 . C34 . 117.97(13) yes
C10 . C9 . P2 . 120.16(11) yes
C34 . C9 . P2 . 121.88(11) yes
C9 . C10 . C31 . 121.52(14) yes
C9 . C10 . O11 . 119.94(12) yes
C31 . C10 . O11 . 118.52(13) yes
C13 . C12 . C17 . 121.77(14) yes
C13 . C12 . O11 . 122.44(14) yes
C17 . C12 . O11 . 115.79(13) yes
C12 . C13 . C14 . 118.92(17) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 120.68(17) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 119.80(15) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 120.80(16) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C12 . 117.92(14) yes
C16 . C17 . P1 . 122.83(12) yes
C12 . C17 . P1 . 118.47(11) yes
C20 . C19 . C24 . 119.41(15) yes
C20 . C19 . P1 . 123.11(12) yes
C24 . C19 . P1 . 117.40(12) yes
C19 . C20 . C21 . 119.88(17) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 120.8 no
C20 . C21 . C22 . 120.42(17) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 119.90(16) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 119.5 no
C22 . C23 . C24 . 119.75(18) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 120.57(17) yes
C19 . C24 . H241 . 119.5 no
C23 . C24 . H241 . 119.9 no
C26 . C25 . C30 . 119.13(14) yes
C26 . C25 . P1 . 117.63(11) yes
C30 . C25 . P1 . 123.23(12) yes
C25 . C26 . C27 . 120.41(14) yes
C25 . C26 . H261 . 120.6 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C28 . 120.09(15) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 119.69(15) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 120.34(16) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 120.6 no
C25 . C30 . C29 . 120.33(16) yes
C25 . C30 . H301 . 119.9 no
C29 . C30 . H301 . 119.8 no
C10 . C31 . C32 . 119.26(14) yes
C10 . C31 . H311 . 118.9 no
C32 . C31 . H311 . 121.9 no
C31 . C32 . C33 . 120.36(14) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 119.85(15) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.1 no
C9 . C34 . C33 . 120.98(14) yes
C9 . C34 . H341 . 119.3 no
C33 . C34 . H341 . 119.7 no
C36 . C35 . C40 . 119.32(14) yes
C36 . C35 . P2 . 123.88(13) yes
C40 . C35 . P2 . 116.74(12) yes
C35 . C36 . C37 . 119.71(18) yes
C35 . C36 . H361 . 120.4 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 120.54(18) yes
C36 . C37 . H371 . 120.9 no
C38 . C37 . H371 . 118.6 no
C37 . C38 . C39 . 119.83(15) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 120.35(18) yes
C38 . C39 . H391 . 120.8 no
C40 . C39 . H391 . 118.8 no
C35 . C40 . C39 . 120.24(17) yes
C35 . C40 . H401 . 120.2 no
C39 . C40 . H401 . 119.6 no
C43 . C42 . N41 . 122.57(13) yes
C43 . C42 . H421 . 119.2 no
N41 . C42 . H421 . 118.2 no
C42 . C43 . C44 . 118.45(14) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 121.2 no
C43 . C44 . C45 . 119.56(14) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 118.55(14) yes
C44 . C45 . H451 . 120.9 no
C46 . C45 . H451 . 120.5 no
C45 . C46 . C47 . 122.27(13) yes
C45 . C46 . N41 . 122.03(13) yes
C47 . C46 . N41 . 115.66(12) yes
C46 . C47 . C52 . 120.69(12) yes
C46 . C47 . N48 . 116.69(12) yes
C52 . C47 . N48 . 122.62(13) yes
C50 . C49 . C53 . 118.65(12) yes
C50 . C49 . N48 . 122.16(13) yes
C53 . C49 . N48 . 119.18(12) yes
C49 . C50 . C51 . 119.32(13) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.7 no
C50 . C51 . C52 . 119.01(13) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 120.6 no
C47 . C52 . C51 . 118.99(13) yes
C47 . C52 . H521 . 120.7 no
C51 . C52 . H521 . 120.3 no
C49 . C53 . C58 . 119.79(12) yes
C49 . C53 . N54 . 117.17(12) yes
C58 . C53 . N54 . 122.94(13) yes
C56 . C55 . N54 . 123.96(14) yes
C56 . C55 . H551 . 118.5 no
N54 . C55 . H551 . 117.6 no
C55 . C56 . C57 . 118.37(14) yes
C55 . C56 . H561 . 120.4 no
C57 . C56 . H561 . 121.3 no
C56 . C57 . C58 . 118.72(14) yes
C56 . C57 . H571 . 119.9 no
C58 . C57 . H571 . 121.4 no
C53 . C58 . C57 . 119.08(13) yes
C53 . C58 . H581 . 119.8 no
C57 . C58 . H581 . 121.1 no
C46 . N41 . C42 . 118.82(12) yes
C46 . N41 . Cu1 . 112.59(9) yes
C42 . N41 . Cu1 . 125.82(9) yes
C47 . N48 . C49 . 117.83(11) yes
C47 . N48 . Cu1 . 113.14(9) yes
C49 . N48 . Cu1 . 128.95(9) yes
C53 . N54 . C55 . 116.91(13) yes
C10 . O11 . C12 . 116.82(11) yes
C25 . P1 . C19 . 101.78(7) yes
C25 . P1 . C17 . 101.93(7) yes
C19 . P1 . C17 . 106.21(7) yes
C25 . P1 . Cu1 . 121.24(5) yes
C19 . P1 . Cu1 . 113.80(5) yes
C17 . P1 . Cu1 . 110.33(5) yes
C9 . P2 . C3 . 103.54(7) yes
C9 . P2 . C35 . 100.59(6) yes
C3 . P2 . C35 . 106.20(7) yes
C9 . P2 . Cu1 . 118.00(5) yes
C3 . P2 . Cu1 . 105.14(4) yes
C35 . P2 . Cu1 . 121.61(5) yes
N99 . Cu59 . N102 . 76.56(4) yes
N99 . Cu59 . N105 . 147.17(4) yes
N102 . Cu59 . N105 . 70.62(4) yes
N99 . Cu59 . P3 . 106.09(3) yes
N102 . Cu59 . P3 . 109.48(3) yes
N105 . Cu59 . P3 . 85.52(3) yes
N99 . Cu59 . P4 . 104.54(3) yes
N102 . Cu59 . P4 . 125.21(3) yes
N105 . Cu59 . P4 . 94.22(3) yes
P3 . Cu59 . P4 . 121.782(15) yes
C62 . C61 . C66 . 119.35(13) yes
C62 . C61 . P3 . 117.87(11) yes
C66 . C61 . P3 . 122.62(11) yes
C61 . C62 . C63 . 119.62(15) yes
C61 . C62 . H621 . 119.8 no
C63 . C62 . H621 . 120.5 no
C62 . C63 . C64 . 120.42(16) yes
C62 . C63 . H631 . 118.9 no
C64 . C63 . H631 . 120.6 no
C63 . C64 . C65 . 120.05(15) yes
C63 . C64 . H641 . 119.7 no
C65 . C64 . H641 . 120.2 no
C64 . C65 . C66 . 120.41(16) yes
C64 . C65 . H651 . 120.1 no
C66 . C65 . H651 . 119.5 no
C61 . C66 . C65 . 120.10(15) yes
C61 . C66 . H661 . 120.2 no
C65 . C66 . H661 . 119.7 no
C68 . C67 . C72 . 119.08(13) yes
C68 . C67 . P3 . 123.73(11) yes
C72 . C67 . P3 . 117.00(11) yes
C67 . C68 . C69 . 120.25(14) yes
C67 . C68 . H681 . 120.5 no
C69 . C68 . H681 . 119.2 no
C68 . C69 . C70 . 120.19(15) yes
C68 . C69 . H691 . 119.3 no
C70 . C69 . H691 . 120.5 no
C69 . C70 . C71 . 119.92(15) yes
C69 . C70 . H701 . 120.1 no
C71 . C70 . H701 . 119.9 no
C70 . C71 . C72 . 120.20(15) yes
C70 . C71 . H711 . 119.8 no
C72 . C71 . H711 . 120.0 no
C67 . C72 . C71 . 120.30(15) yes
C67 . C72 . H721 . 119.2 no
C71 . C72 . H721 . 120.5 no
C74 . C73 . C98 . 117.62(12) yes
C74 . C73 . P3 . 119.81(10) yes
C98 . C73 . P3 . 122.45(10) yes
C73 . C74 . C95 . 122.25(13) yes
C73 . C74 . O75 . 119.59(12) yes
C95 . C74 . O75 . 118.11(12) yes
C77 . C76 . C81 . 121.85(13) yes
C77 . C76 . O75 . 123.80(13) yes
C81 . C76 . O75 . 114.35(12) yes
C76 . C77 . C78 . 118.98(14) yes
C76 . C77 . H771 . 120.8 no
C78 . C77 . H771 . 120.2 no
C77 . C78 . C79 . 120.52(14) yes
C77 . C78 . H781 . 119.5 no
C79 . C78 . H781 . 120.0 no
C78 . C79 . C80 . 119.88(14) yes
C78 . C79 . H791 . 119.9 no
C80 . C79 . H791 . 120.2 no
C79 . C80 . C81 . 120.67(14) yes
C79 . C80 . H801 . 119.7 no
C81 . C80 . H801 . 119.7 no
C76 . C81 . C80 . 118.07(13) yes
C76 . C81 . P4 . 116.95(10) yes
C80 . C81 . P4 . 123.91(11) yes
C84 . C83 . C88 . 119.24(14) yes
C84 . C83 . P4 . 117.16(11) yes
C88 . C83 . P4 . 123.60(12) yes
C83 . C84 . C85 . 120.39(15) yes
C83 . C84 . H841 . 119.1 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . C86 . 120.09(15) yes
C84 . C85 . H851 . 120.2 no
C86 . C85 . H851 . 119.7 no
C85 . C86 . C87 . 119.99(15) yes
C85 . C86 . H861 . 119.9 no
C87 . C86 . H861 . 120.1 no
C86 . C87 . C88 . 120.17(16) yes
C86 . C87 . H871 . 120.0 no
C88 . C87 . H871 . 119.8 no
C87 . C88 . C83 . 120.12(15) yes
C87 . C88 . H881 . 120.5 no
C83 . C88 . H881 . 119.3 no
C90 . C89 . C94 . 118.53(13) yes
C90 . C89 . P4 . 119.87(11) yes
C94 . C89 . P4 . 121.60(11) yes
C89 . C90 . C91 . 120.71(14) yes
C89 . C90 . H901 . 119.6 no
C91 . C90 . H901 . 119.7 no
C90 . C91 . C92 . 120.11(15) yes
C90 . C91 . H911 . 120.2 no
C92 . C91 . H911 . 119.7 no
C91 . C92 . C93 . 119.80(14) yes
C91 . C92 . H921 . 121.0 no
C93 . C92 . H921 . 119.2 no
C92 . C93 . C94 . 120.18(15) yes
C92 . C93 . H931 . 119.6 no
C94 . C93 . H931 . 120.2 no
C89 . C94 . C93 . 120.64(15) yes
C89 . C94 . H941 . 119.5 no
C93 . C94 . H941 . 119.9 no
C74 . C95 . C96 . 118.94(14) yes
C74 . C95 . H951 . 120.4 no
C96 . C95 . H951 . 120.7 no
C95 . C96 . C97 . 120.20(14) yes
C95 . C96 . H961 . 119.9 no
C97 . C96 . H961 . 119.9 no
C96 . C97 . C98 . 120.23(14) yes
C96 . C97 . H971 . 119.6 no
C98 . C97 . H971 . 120.1 no
C73 . C98 . C97 . 120.72(13) yes
C73 . C98 . H981 . 119.4 no
C97 . C98 . H981 . 119.9 no
C101 . C100 . C113 . 122.06(14) yes
C101 . C100 . N99 . 116.25(12) yes
C113 . C100 . N99 . 121.68(14) yes
C100 . C101 . C112 . 121.74(13) yes
C100 . C101 . N102 . 116.33(12) yes
C112 . C101 . N102 . 121.93(13) yes
C104 . C103 . C110 . 120.71(13) yes
C104 . C103 . N102 . 117.25(12) yes
C110 . C103 . N102 . 122.03(13) yes
C103 . C104 . C109 . 121.24(13) yes
C103 . C104 . N105 . 116.24(12) yes
C109 . C104 . N105 . 122.52(14) yes
C107 . C106 . N105 . 122.83(15) yes
C107 . C106 . H1061 . 119.6 no
N105 . C106 . H1061 . 117.6 no
C106 . C107 . C108 . 118.45(15) yes
C106 . C107 . H1071 . 119.9 no
C108 . C107 . H1071 . 121.6 no
C107 . C108 . C109 . 119.35(15) yes
C107 . C108 . H1081 . 120.0 no
C109 . C108 . H1081 . 120.6 no
C104 . C109 . C108 . 118.55(15) yes
C104 . C109 . H1091 . 120.7 no
C108 . C109 . H1091 . 120.8 no
C103 . C110 . C111 . 118.96(14) yes
C103 . C110 . H1101 . 120.4 no
C111 . C110 . H1101 . 120.6 no
C110 . C111 . C112 . 119.38(14) yes
C110 . C111 . H1111 . 119.7 no
C112 . C111 . H1111 . 120.9 no
C101 . C112 . C111 . 118.96(15) yes
C101 . C112 . H1121 . 120.1 no
C111 . C112 . H1121 . 121.0 no
C100 . C113 . C114 . 119.64(16) yes
C100 . C113 . H1131 . 119.1 no
C114 . C113 . H1131 . 121.3 no
C113 . C114 . C115 . 118.99(15) yes
C113 . C114 . H1141 . 120.4 no
C115 . C114 . H1141 . 120.6 no
C114 . C115 . C116 . 118.22(15) yes
C114 . C115 . H1151 . 121.2 no
C116 . C115 . H1151 . 120.6 no
C115 . C116 . N99 . 123.67(14) yes
C115 . C116 . H1161 . 119.4 no
N99 . C116 . H1161 . 116.9 no
Cu59 . N99 . C116 . 128.60(10) yes
Cu59 . N99 . C100 . 112.56(9) yes
C116 . N99 . C100 . 117.80(12) yes
C103 . N102 . C101 . 118.65(12) yes
C103 . N102 . Cu59 . 124.23(9) yes
C101 . N102 . Cu59 . 117.04(9) yes
C104 . N105 . C106 . 118.28(13) yes
C104 . N105 . Cu59 . 106.04(9) yes
C106 . N105 . Cu59 . 129.79(10) yes
C74 . O75 . C76 . 118.41(11) yes
C73 . P3 . C61 . 98.49(6) yes
C73 . P3 . C67 . 103.74(6) yes
C61 . P3 . C67 . 102.69(6) yes
C73 . P3 . Cu59 . 123.03(5) yes
C61 . P3 . Cu59 . 118.10(5) yes
C67 . P3 . Cu59 . 108.26(4) yes
C89 . P4 . C83 . 100.66(6) yes
C89 . P4 . C81 . 102.28(6) yes
C83 . P4 . C81 . 106.65(7) yes
C89 . P4 . Cu59 . 123.23(5) yes
C83 . P4 . Cu59 . 117.41(5) yes
C81 . P4 . Cu59 . 104.78(5) yes
F7 . P6 . F8 . 89.13(6) yes
F7 . P6 . F9 . 179.54(6) yes
F8 . P6 . F9 . 91.32(6) yes
F7 . P6 . F10 . 90.03(5) yes
F8 . P6 . F10 . 178.27(6) yes
F9 . P6 . F10 . 89.52(5) yes
F7 . P6 . F11 . 90.23(7) yes
F8 . P6 . F11 . 89.50(6) yes
F9 . P6 . F11 . 89.85(6) yes
F10 . P6 . F11 . 88.99(5) yes
F7 . P6 . F12 . 89.63(7) yes
F8 . P6 . F12 . 90.86(6) yes
F9 . P6 . F12 . 90.29(6) yes
F10 . P6 . F12 . 90.65(6) yes
F11 . P6 . F12 . 179.61(6) yes
F1 . P5 . F2 . 90.00(7) yes
F1 . P5 . F3 . 179.79(7) yes
F2 . P5 . F3 . 90.21(7) yes
F1 . P5 . F4 . 89.82(6) yes
F2 . P5 . F4 . 179.61(7) yes
F3 . P5 . F4 . 89.97(6) yes
F1 . P5 . F5 . 89.85(7) yes
F2 . P5 . F5 . 90.24(6) yes
F3 . P5 . F5 . 90.17(6) yes
F4 . P5 . F5 . 90.11(6) yes
F1 . P5 . F6 . 90.31(6) yes
F2 . P5 . F6 . 89.07(6) yes
F3 . P5 . F6 . 89.68(6) yes
F4 . P5 . F6 . 90.58(6) yes
F5 . P5 . F6 . 179.29(7) yes
F101 . P105 . F102 . 90.02(9) yes
F101 . P105 . F103 . 179.96(10) yes
F102 . P105 . F103 . 89.95(9) yes
F101 . P105 . F104 . 90.02(9) yes
F102 . P105 . F104 . 179.96(10) yes
F103 . P105 . F104 . 90.01(9) yes
F101 . P105 . F105 . 89.98(9) yes
F102 . P105 . F105 . 90.01(9) yes
F103 . P105 . F105 . 89.99(9) yes
F104 . P105 . F105 . 89.98(9) yes
F101 . P105 . F106 . 90.02(9) yes
F102 . P105 . F106 . 89.98(9) yes
F103 . P105 . F106 . 90.00(9) yes
F104 . P105 . F106 . 90.03(9) yes
F105 . P105 . F106 . 179.99(10) 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
C90 . H901 . N99 . 157.53(4) 0.947 2.552 3.446(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 18/03/14 at 17:16:04
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (   4,X'S) H   (  41,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   (   8,X'S) H   (  81,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,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   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,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   (  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   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,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   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 18/03/14 at 17:16:04
#
#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   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE P(5) TO F(1) P(105) TO F(101) 
CONTINUE P(5) TO F(2) P(105) TO F(102) 
CONTINUE P(5) TO F(3) P(105) TO F(103) 
CONTINUE P(5) TO F(4) P(105) TO F(104) 
CONTINUE P(5) TO F(5) P(105) TO F(105) 
CONTINUE P(5) TO F(6) P(105) TO F(106) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(2) TO P(5) TO F(1) F(102) TO P(105) TO F(101) 
CONTINUE F(3) TO P(5) TO F(2) F(103) TO P(105) TO F(102) 
CONTINUE F(4) TO P(5) TO F(1) F(104) TO P(105) TO F(101) 
CONTINUE F(4) TO P(5) TO F(3) F(104) TO P(105) TO F(103) 
CONTINUE F(5) TO P(5) TO F(1) F(105) TO P(105) TO F(101) 
CONTINUE F(5) TO P(5) TO F(2) F(105) TO P(105) TO F(102) 
CONTINUE F(5) TO P(5) TO F(3) F(105) TO P(105) TO F(103) 
CONTINUE F(5) TO P(5) TO F(4) F(105) TO P(105) TO F(104) 
CONTINUE F(6) TO P(5) TO F(1) F(106) TO P(105) TO F(101) 
CONTINUE F(6) TO P(5) TO F(2) F(106) TO P(105) TO F(102) 
CONTINUE F(6) TO P(5) TO F(3) F(106) TO P(105) TO F(103) 
CONTINUE F(6) TO P(5) TO F(4) F(106) TO P(105) TO F(104) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE P(5) TO F(1) P(105) TO F(101) 
CONTINUE P(5) TO F(2) P(105) TO F(102) 
CONTINUE P(5) TO F(3) P(105) TO F(103) 
CONTINUE P(5) TO F(4) P(105) TO F(104) 
CONTINUE P(5) TO F(5) P(105) TO F(105) 
CONTINUE P(5) TO F(6) P(105) TO F(106) 
VIBRATIONS 0.0, 0.00200  = 
CONTINUE P(5) TO P(105) 
CONTINUE F(1) TO F(101) 
CONTINUE F(2) TO F(102) 
CONTINUE F(3) TO F(103) 
CONTINUE F(4) TO F(104) 
CONTINUE F(5) TO F(105) 
CONTINUE F(6) TO F(106) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE P(5) TO F(1) P(105) TO F(101) 
CONTINUE P(5) TO F(2) P(105) TO F(102) 
CONTINUE P(5) TO F(3) P(105) TO F(103) 
CONTINUE P(5) TO F(4) P(105) TO F(104) 
CONTINUE P(5) TO F(5) P(105) TO F(105) 
CONTINUE P(5) TO F(6) P(105) TO F(106) 
U(IJ)'S 0.0, 0.00500  = 
CONTINUE P(5) TO P(105) 
CONTINUE F(1) TO F(101) 
CONTINUE F(2) TO F(102) 
CONTINUE F(3) TO F(103) 
CONTINUE F(4) TO F(104) 
CONTINUE F(5) TO F(105) 
CONTINUE F(6) TO F(106) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NSM090_123K
_database_code_depnum_ccdc_archive 'CCDC 1041067'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_audit_creation_date             2014-10-03
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'nsm090_123k_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        N.S.Murray
#end of refcif 
_cell_length_a                   14.5733(12)
_cell_length_b                   20.7239(18)
_cell_length_c                   18.0544(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.530(5)
_cell_angle_gamma                90
_cell_volume                     5253.6(5)

_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'


_cell_formula_units_Z            4

# Given Formula = C61 H51 Cu1 F6 N3 O2 P3 
# Dc =      1.43 Fooo =   2328.00 Mu =     20.36 M =   1128.55
# Found Formula = C61 H51 Cu1 F6 N3 O2 P3 
# Dc =      1.43 FOOO =   2328.00 Mu =     20.36 M =   1128.55

_chemical_formula_sum            'C61 H51 Cu1 F6 N3 O2 P3'
_chemical_formula_moiety         'C61 H51 Cu1 F6 N3 O2 P3'
_chemical_formula_weight         1128.55


_cell_measurement_reflns_used    6585
_cell_measurement_theta_min      3
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    2.036

# Sheldrick geometric approximatio 0.89 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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            31539
_reflns_number_total             9143
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9143 
# Theoretical number of reflections is about 18565 


_diffrn_reflns_theta_min         3.476
_diffrn_reflns_theta_max         66.596
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.80
_refine_diff_density_max         1.12


# 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>-10.0\s(I)
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_number_parameters     685
_oxford_refine_ls_R_factor_ref   0.0896
_refine_ls_wR_factor_ref         0.1962
_refine_ls_goodness_of_fit_ref   0.9709
_refine_ls_shift/su_max          0.0005146
_refine_ls_shift/su_mean         0.0000148


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9133
_refine_ls_R_factor_all          0.0896
_refine_ls_wR_factor_all         0.1962

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6743
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_gt          0.1864

# 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: 
 12.2 18.4 8.88 2.26 
;

# 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 0.58939(5) 0.26608(3) 0.19903(4) 0.0216 1.0000 Uani . . . . . .
P2 P 0.71020(8) 0.19688(5) 0.21333(6) 0.0209 1.0000 Uani . . . . . .
C3 C 0.8310(3) 0.2266(2) 0.2256(3) 0.0240 1.0000 Uani . . . . . .
C4 C 0.8915(4) 0.2079(2) 0.1819(3) 0.0300 1.0000 Uani . . . . . .
C5 C 0.9817(4) 0.2334(3) 0.1959(3) 0.0374 1.0000 Uani . . . . . .
C6 C 1.0127(4) 0.2786(3) 0.2529(3) 0.0400 1.0000 Uani . . . . . .
C7 C 0.9539(4) 0.2975(3) 0.2977(3) 0.0375 1.0000 Uani . . . . . .
C8 C 0.8635(4) 0.2715(2) 0.2838(3) 0.0292 1.0000 Uani . . . . . .
C9 C 0.6816(3) 0.1457(2) 0.1277(3) 0.0229 1.0000 Uani . . . . . .
C10 C 0.6685(3) 0.1741(2) 0.0561(3) 0.0238 1.0000 Uani . . . . . .
O11 O 0.6961(2) 0.23868(15) 0.05734(17) 0.0228 1.0000 Uani . . . . . .
C12 C 0.6478(3) 0.2777(2) -0.0041(3) 0.0226 1.0000 Uani . . . . . .
C13 C 0.6943(4) 0.2945(2) -0.0588(3) 0.0302 1.0000 Uani . . . . . .
C14 C 0.6495(4) 0.3346(2) -0.1184(3) 0.0295 1.0000 Uani . . . . . .
C15 C 0.5580(4) 0.3567(2) -0.1243(3) 0.0292 1.0000 Uani . . . . . .
C16 C 0.5131(3) 0.3409(2) -0.0686(3) 0.0259 1.0000 Uani . . . . . .
C17 C 0.5576(3) 0.3021(2) -0.0060(3) 0.0220 1.0000 Uani . . . . . .
P18 P 0.50219(8) 0.28444(5) 0.07216(6) 0.0207 1.0000 Uani . . . . . .
C19 C 0.4111(3) 0.2246(2) 0.0290(3) 0.0264 1.0000 Uani . . . . . .
C20 C 0.3321(4) 0.2391(3) -0.0293(3) 0.0352 1.0000 Uani . . . . . .
C21 C 0.2635(4) 0.1922(3) -0.0586(3) 0.0456 1.0000 Uani . . . . . .
C22 C 0.2751(4) 0.1303(3) -0.0289(3) 0.0473 1.0000 Uani . . . . . .
C23 C 0.3554(4) 0.1149(3) 0.0291(3) 0.0394 1.0000 Uani . . . . . .
C24 C 0.4242(4) 0.1615(2) 0.0578(3) 0.0292 1.0000 Uani . . . . . .
C25 C 0.4338(3) 0.3574(2) 0.0771(3) 0.0269 1.0000 Uani . . . . . .
C26 C 0.4727(4) 0.4185(2) 0.0738(3) 0.0318 1.0000 Uani . . . . . .
C27 C 0.4275(4) 0.4729(3) 0.0907(3) 0.0420 1.0000 Uani . . . . . .
C28 C 0.3437(5) 0.4674(3) 0.1130(3) 0.0478 1.0000 Uani . . . . . .
C29 C 0.3044(5) 0.4076(3) 0.1157(3) 0.0470 1.0000 Uani . . . . . .
C30 C 0.3484(4) 0.3524(3) 0.0981(3) 0.0359 1.0000 Uani . . . . . .
C31 C 0.6331(3) 0.1406(2) -0.0121(3) 0.0282 1.0000 Uani . . . . . .
C32 C 0.6077(4) 0.0771(3) -0.0087(3) 0.0329 1.0000 Uani . . . . . .
C33 C 0.6182(4) 0.0469(2) 0.0618(3) 0.0314 1.0000 Uani . . . . . .
C34 C 0.6554(3) 0.0813(2) 0.1294(3) 0.0256 1.0000 Uani . . . . . .
C35 C 0.7294(3) 0.1372(2) 0.2910(3) 0.0249 1.0000 Uani . . . . . .
C36 C 0.6696(4) 0.1350(3) 0.3377(3) 0.0353 1.0000 Uani . . . . . .
C37 C 0.6840(5) 0.0886(3) 0.3963(3) 0.0470 1.0000 Uani . . . . . .
C38 C 0.7595(5) 0.0457(3) 0.4069(3) 0.0435 1.0000 Uani . . . . . .
C39 C 0.8191(4) 0.0479(3) 0.3602(3) 0.0396 1.0000 Uani . . . . . .
C40 C 0.8052(4) 0.0938(2) 0.3027(3) 0.0308 1.0000 Uani . . . . . .
N41 N 0.5848(3) 0.35417(18) 0.2561(2) 0.0200 1.0000 Uani . . . . . .
C42 C 0.5094(3) 0.3581(2) 0.2864(3) 0.0237 1.0000 Uani . . . . . .
C43 C 0.4444(3) 0.3014(2) 0.2731(3) 0.0256 1.0000 Uani . . . . . .
N44 N 0.4763(3) 0.24716(19) 0.2470(2) 0.0264 1.0000 Uani . . . . . .
C45 C 0.4227(4) 0.1939(3) 0.2369(3) 0.0354 1.0000 Uani . . . . . .
C46 C 0.3333(5) 0.1926(3) 0.2499(4) 0.0470 1.0000 Uani . . . . . .
C47 C 0.2986(5) 0.2482(3) 0.2735(4) 0.0509 1.0000 Uani . . . . . .
C48 C 0.3543(4) 0.3031(3) 0.2863(3) 0.0381 1.0000 Uani . . . . . .
C49 C 0.4938(4) 0.4105(2) 0.3302(3) 0.0271 1.0000 Uani . . . . . .
C50 C 0.5574(3) 0.4610(2) 0.3445(3) 0.0262 1.0000 Uani . . . . . .
C51 C 0.5464(4) 0.5177(2) 0.3926(3) 0.0281 1.0000 Uani . . . . . .
C52 C 0.6254(4) 0.5466(2) 0.4421(3) 0.0310 1.0000 Uani . . . . . .
C53 C 0.6159(4) 0.6007(3) 0.4835(3) 0.0356 1.0000 Uani . . . . . .
C54 C 0.5277(5) 0.6292(3) 0.4742(3) 0.0393 1.0000 Uani . . . . . .
O55 O 0.5299(4) 0.6872(2) 0.5118(3) 0.0552 1.0000 Uani . . . . . .
C56 C 0.4449(6) 0.7224(3) 0.4989(5) 0.0623 1.0000 Uani . . . . . .
C57 C 0.4705(7) 0.7895(3) 0.5332(5) 0.0667 1.0000 Uani . . . . . .
C58 C 0.5208(6) 0.8304(3) 0.4881(4) 0.0563 1.0000 Uani . . . . . .
C59 C 0.5558(8) 0.8949(4) 0.5265(6) 0.0832 1.0000 Uani . . . . . .
C60 C 0.4473(5) 0.5995(3) 0.4276(4) 0.0450 1.0000 Uani . . . . . .
C61 C 0.4559(4) 0.5441(3) 0.3874(3) 0.0374 1.0000 Uani . . . . . .
C62 C 0.6339(3) 0.4578(2) 0.3128(3) 0.0253 1.0000 Uani . . . . . .
C63 C 0.6462(3) 0.4044(2) 0.2689(3) 0.0220 1.0000 Uani . . . . . .
C64 C 0.7280(3) 0.4048(2) 0.2339(3) 0.0204 1.0000 Uani . . . . . .
N65 N 0.8060(3) 0.4392(2) 0.2736(2) 0.0311 1.0000 Uani . . . . . .
C66 C 0.8793(4) 0.4434(3) 0.2415(3) 0.0332 1.0000 Uani . . . . . .
C67 C 0.8787(4) 0.4156(3) 0.1726(3) 0.0346 1.0000 Uani . . . . . .
C68 C 0.8001(4) 0.3803(3) 0.1342(3) 0.0348 1.0000 Uani . . . . . .
C69 C 0.7228(3) 0.3749(2) 0.1649(3) 0.0237 1.0000 Uani . . . . . .
P70 P 0.16862(11) 0.48644(8) 0.27655(11) 0.0494 1.0000 Uani . . . . . .
F71 F 0.2589(3) 0.4432(2) 0.2863(3) 0.0755 1.0000 Uani . . . . . .
F72 F 0.1214(3) 0.4538(3) 0.1967(3) 0.0911 1.0000 Uani . . . . . .
F73 F 0.0795(4) 0.5322(3) 0.2649(6) 0.1480 1.0000 Uani . . . . . .
F74 F 0.1154(4) 0.4356(3) 0.3138(3) 0.0868 1.0000 Uani . . . . . .
F75 F 0.2193(4) 0.5373(3) 0.2351(5) 0.1261 1.0000 Uani . . . . . .
F76 F 0.2160(4) 0.5177(5) 0.3562(5) 0.1749 1.0000 Uani . . . . . .
H41 H 0.8705 0.1772 0.1418 0.0360 1.0000 Uiso R . . . . .
H51 H 1.0228 0.2198 0.1661 0.0449 1.0000 Uiso R . . . . .
H61 H 1.0745 0.2969 0.2616 0.0480 1.0000 Uiso R . . . . .
H71 H 0.9755 0.3282 0.3376 0.0451 1.0000 Uiso R . . . . .
H81 H 0.8231 0.2845 0.3146 0.0350 1.0000 Uiso R . . . . .
H131 H 0.7564 0.2785 -0.0553 0.0362 1.0000 Uiso R . . . . .
H141 H 0.6814 0.3472 -0.1556 0.0355 1.0000 Uiso R . . . . .
H151 H 0.5262 0.3826 -0.1668 0.0351 1.0000 Uiso R . . . . .
H161 H 0.4507 0.3567 -0.0728 0.0312 1.0000 Uiso R . . . . .
H201 H 0.3241 0.2815 -0.0499 0.0424 1.0000 Uiso R . . . . .
H211 H 0.2088 0.2027 -0.0990 0.0547 1.0000 Uiso R . . . . .
H221 H 0.2279 0.0984 -0.0482 0.0569 1.0000 Uiso R . . . . .
H231 H 0.3636 0.0723 0.0493 0.0473 1.0000 Uiso R . . . . .
H241 H 0.4800 0.1506 0.0969 0.0350 1.0000 Uiso R . . . . .
H261 H 0.5309 0.4227 0.0599 0.0382 1.0000 Uiso R . . . . .
H271 H 0.4538 0.5143 0.0869 0.0505 1.0000 Uiso R . . . . .
H281 H 0.3139 0.5048 0.1264 0.0573 1.0000 Uiso R . . . . .
H291 H 0.2463 0.4039 0.1298 0.0564 1.0000 Uiso R . . . . .
H301 H 0.3204 0.3113 0.1004 0.0433 1.0000 Uiso R . . . . .
H311 H 0.6264 0.1613 -0.0602 0.0339 1.0000 Uiso R . . . . .
H321 H 0.5828 0.0536 -0.0550 0.0395 1.0000 Uiso R . . . . .
H331 H 0.6001 0.0030 0.0639 0.0377 1.0000 Uiso R . . . . .
H341 H 0.6630 0.0605 0.1776 0.0308 1.0000 Uiso R . . . . .
H361 H 0.6184 0.1647 0.3305 0.0424 1.0000 Uiso R . . . . .
H371 H 0.6422 0.0865 0.4286 0.0563 1.0000 Uiso R . . . . .
H381 H 0.7697 0.0146 0.4470 0.0521 1.0000 Uiso R . . . . .
H391 H 0.8701 0.0179 0.3672 0.0475 1.0000 Uiso R . . . . .
H401 H 0.8476 0.0959 0.2709 0.0369 1.0000 Uiso R . . . . .
H451 H 0.4469 0.1556 0.2202 0.0425 1.0000 Uiso R . . . . .
H461 H 0.2968 0.1540 0.2426 0.0567 1.0000 Uiso R . . . . .
H471 H 0.2366 0.2489 0.2810 0.0611 1.0000 Uiso R . . . . .
H481 H 0.3315 0.3416 0.3038 0.0459 1.0000 Uiso R . . . . .
H491 H 0.4396 0.4112 0.3500 0.0326 1.0000 Uiso R . . . . .
H521 H 0.6868 0.5287 0.4474 0.0372 1.0000 Uiso R . . . . .
H531 H 0.6704 0.6186 0.5188 0.0428 1.0000 Uiso R . . . . .
H561 H 0.4026 0.7016 0.5231 0.0749 1.0000 Uiso R . . . . .
H562 H 0.4158 0.7257 0.4453 0.0749 1.0000 Uiso R . . . . .
H571 H 0.5107 0.7848 0.5839 0.0797 1.0000 Uiso R . . . . .
H572 H 0.4136 0.8109 0.5352 0.0797 1.0000 Uiso R . . . . .
H581 H 0.5742 0.8071 0.4817 0.0672 1.0000 Uiso R . . . . .
H582 H 0.4782 0.8388 0.4392 0.0672 1.0000 Uiso R . . . . .
H591 H 0.5870 0.9184 0.4951 0.1004 1.0000 Uiso R . . . . .
H592 H 0.5991 0.8873 0.5753 0.1004 1.0000 Uiso R . . . . .
H593 H 0.5030 0.9190 0.5328 0.1004 1.0000 Uiso R . . . . .
H601 H 0.3861 0.6174 0.4234 0.0541 1.0000 Uiso R . . . . .
H611 H 0.4006 0.5238 0.3562 0.0449 1.0000 Uiso R . . . . .
H621 H 0.6786 0.4923 0.3209 0.0304 1.0000 Uiso R . . . . .
H661 H 0.9342 0.4668 0.2681 0.0398 1.0000 Uiso R . . . . .
H671 H 0.9315 0.4205 0.1516 0.0415 1.0000 Uiso R . . . . .
H681 H 0.7990 0.3597 0.0870 0.0417 1.0000 Uiso R . . . . .
H691 H 0.6677 0.3513 0.1389 0.0284 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09397(4)
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 . 2.2316(13) yes
Cu1 . P18 . 2.3341(13) yes
Cu1 . N41 . 2.106(4) yes
Cu1 . N44 . 2.094(4) yes
P2 . C3 . 1.821(5) yes
P2 . C9 . 1.829(5) yes
P2 . C35 . 1.834(5) yes
C3 . C4 . 1.387(7) yes
C3 . C8 . 1.388(7) yes
C4 . C5 . 1.377(8) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.376(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.382(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.384(8) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.385(7) yes
C9 . C34 . 1.390(7) yes
C10 . O11 . 1.396(6) yes
C10 . C31 . 1.386(7) yes
O11 . C12 . 1.400(5) yes
C12 . C13 . 1.384(7) yes
C12 . C17 . 1.400(7) yes
C13 . C14 . 1.378(7) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.387(7) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.378(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.398(7) yes
C16 . H161 . 0.950 no
C17 . P18 . 1.840(5) yes
P18 . C19 . 1.831(5) yes
P18 . C25 . 1.826(5) yes
C19 . C20 . 1.369(8) yes
C19 . C24 . 1.402(7) yes
C20 . C21 . 1.393(8) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.384(10) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.382(9) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.389(7) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.396(7) yes
C25 . C30 . 1.399(7) yes
C26 . C27 . 1.380(7) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.391(9) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.372(10) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.388(8) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.374(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.391(7) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.392(7) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.366(7) yes
C35 . C40 . 1.396(7) yes
C36 . C37 . 1.403(8) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.387(9) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.365(9) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.384(8) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
N41 . C42 . 1.355(6) yes
N41 . C63 . 1.352(6) yes
C42 . C43 . 1.487(7) yes
C42 . C49 . 1.399(7) yes
C43 . N44 . 1.349(6) yes
C43 . C48 . 1.396(7) yes
N44 . C45 . 1.336(7) yes
C45 . C46 . 1.385(8) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.371(9) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.380(8) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C49 . C50 . 1.377(7) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.495(7) yes
C50 . C62 . 1.384(7) yes
C51 . C52 . 1.390(7) yes
C51 . C61 . 1.408(7) yes
C52 . C53 . 1.375(7) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.383(9) yes
C53 . H531 . 0.950 no
C54 . O55 . 1.376(7) yes
C54 . C60 . 1.390(9) yes
O55 . C56 . 1.402(9) yes
C56 . C57 . 1.529(9) yes
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C57 . C58 . 1.496(9) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . C59 . 1.528(10) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . C61 . 1.381(8) yes
C60 . H601 . 0.950 no
C61 . H611 . 0.950 no
C62 . C63 . 1.400(7) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.491(6) yes
C64 . N65 . 1.371(6) yes
C64 . C69 . 1.376(6) yes
N65 . C66 . 1.347(7) yes
C66 . C67 . 1.369(8) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.379(8) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.387(7) yes
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
P70 . F71 . 1.562(4) yes
P70 . F72 . 1.574(5) yes
P70 . F73 . 1.577(5) yes
P70 . F74 . 1.563(5) yes
P70 . F75 . 1.585(6) yes
P70 . F76 . 1.559(6) 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
P2 . Cu1 . P18 . 115.07(5) yes
P2 . Cu1 . N41 . 128.90(11) yes
P18 . Cu1 . N41 . 104.97(10) yes
P2 . Cu1 . N44 . 121.04(12) yes
P18 . Cu1 . N44 . 98.89(12) yes
N41 . Cu1 . N44 . 80.12(15) yes
Cu1 . P2 . C3 . 120.25(16) yes
Cu1 . P2 . C9 . 106.32(15) yes
C3 . P2 . C9 . 107.0(2) yes
Cu1 . P2 . C35 . 118.43(16) yes
C3 . P2 . C35 . 101.0(2) yes
C9 . P2 . C35 . 102.1(2) yes
P2 . C3 . C4 . 125.3(4) yes
P2 . C3 . C8 . 116.2(4) yes
C4 . C3 . C8 . 118.5(5) yes
C3 . C4 . C5 . 120.6(5) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.4(5) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 120.0(5) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 119.5(5) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 120.2 no
C3 . C8 . C7 . 120.9(5) yes
C3 . C8 . H81 . 119.6 no
C7 . C8 . H81 . 119.5 no
P2 . C9 . C10 . 119.1(4) yes
P2 . C9 . C34 . 122.6(4) yes
C10 . C9 . C34 . 117.3(4) yes
C9 . C10 . O11 . 115.2(4) yes
C9 . C10 . C31 . 122.8(5) yes
O11 . C10 . C31 . 122.0(4) yes
C10 . O11 . C12 . 117.4(3) yes
O11 . C12 . C13 . 118.2(4) yes
O11 . C12 . C17 . 119.8(4) yes
C13 . C12 . C17 . 121.8(4) yes
C12 . C13 . C14 . 119.3(5) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 120.2(5) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 121.2(5) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.4 no
C12 . C17 . C16 . 117.2(4) yes
C12 . C17 . P18 . 120.8(3) yes
C16 . C17 . P18 . 122.0(4) yes
C17 . P18 . Cu1 . 123.31(15) yes
C17 . P18 . C19 . 103.0(2) yes
Cu1 . P18 . C19 . 116.69(17) yes
C17 . P18 . C25 . 103.3(2) yes
Cu1 . P18 . C25 . 104.33(15) yes
C19 . P18 . C25 . 103.8(2) yes
P18 . C19 . C20 . 122.9(4) yes
P18 . C19 . C24 . 117.6(4) yes
C20 . C19 . C24 . 119.5(5) yes
C19 . C20 . C21 . 120.7(5) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.7 no
C20 . C21 . C22 . 119.9(6) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 119.9(5) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 120.2(6) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.8 no
C19 . C24 . C23 . 119.8(5) yes
C19 . C24 . H241 . 120.1 no
C23 . C24 . H241 . 120.1 no
P18 . C25 . C26 . 121.1(4) yes
P18 . C25 . C30 . 119.3(4) yes
C26 . C25 . C30 . 118.7(5) yes
C25 . C26 . C27 . 120.6(5) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 119.7 no
C26 . C27 . C28 . 120.4(6) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 119.4(5) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 120.9(6) yes
C28 . C29 . H291 . 119.5 no
C30 . C29 . H291 . 119.5 no
C25 . C30 . C29 . 120.0(6) yes
C25 . C30 . H301 . 120.0 no
C29 . C30 . H301 . 120.0 no
C10 . C31 . C32 . 118.7(5) yes
C10 . C31 . H311 . 120.7 no
C32 . C31 . H311 . 120.6 no
C31 . C32 . C33 . 120.4(5) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 119.6(5) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C9 . 121.2(4) yes
C33 . C34 . H341 . 119.4 no
C9 . C34 . H341 . 119.4 no
P2 . C35 . C36 . 120.2(4) yes
P2 . C35 . C40 . 120.1(4) yes
C36 . C35 . C40 . 119.7(5) yes
C35 . C36 . C37 . 119.8(5) yes
C35 . C36 . H361 . 120.1 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 119.8(6) yes
C36 . C37 . H371 . 120.1 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.4(5) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 119.8(5) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.1 no
C35 . C40 . C39 . 120.5(5) yes
C35 . C40 . H401 . 119.8 no
C39 . C40 . H401 . 119.8 no
Cu1 . N41 . C42 . 112.6(3) yes
Cu1 . N41 . C63 . 130.2(3) yes
C42 . N41 . C63 . 117.1(4) yes
N41 . C42 . C43 . 116.0(4) yes
N41 . C42 . C49 . 123.2(4) yes
C43 . C42 . C49 . 120.7(4) yes
C42 . C43 . N44 . 116.7(4) yes
C42 . C43 . C48 . 122.7(4) yes
N44 . C43 . C48 . 120.5(5) yes
C43 . N44 . Cu1 . 111.8(3) yes
C43 . N44 . C45 . 119.5(4) yes
Cu1 . N44 . C45 . 126.5(3) yes
N44 . C45 . C46 . 122.4(5) yes
N44 . C45 . H451 . 118.8 no
C46 . C45 . H451 . 118.8 no
C45 . C46 . C47 . 118.5(5) yes
C45 . C46 . H461 . 120.7 no
C47 . C46 . H461 . 120.8 no
C46 . C47 . C48 . 119.7(6) yes
C46 . C47 . H471 . 120.1 no
C48 . C47 . H471 . 120.1 no
C43 . C48 . C47 . 119.2(5) yes
C43 . C48 . H481 . 120.4 no
C47 . C48 . H481 . 120.4 no
C42 . C49 . C50 . 119.5(4) yes
C42 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.3 no
C49 . C50 . C51 . 122.3(4) yes
C49 . C50 . C62 . 117.7(4) yes
C51 . C50 . C62 . 120.0(4) yes
C50 . C51 . C52 . 120.9(4) yes
C50 . C51 . C61 . 120.8(5) yes
C52 . C51 . C61 . 118.3(5) yes
C51 . C52 . C53 . 121.0(5) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 119.5 no
C52 . C53 . C54 . 120.5(5) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . O55 . 114.5(5) yes
C53 . C54 . C60 . 119.3(5) yes
O55 . C54 . C60 . 126.1(6) yes
C54 . O55 . C56 . 118.0(6) yes
O55 . C56 . C57 . 107.3(7) yes
O55 . C56 . H561 . 110.1 no
C57 . C56 . H561 . 110.1 no
O55 . C56 . H562 . 110.0 no
C57 . C56 . H562 . 110.0 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . C58 . 113.4(5) yes
C56 . C57 . H571 . 108.4 no
C58 . C57 . H571 . 108.6 no
C56 . C57 . H572 . 108.6 no
C58 . C57 . H572 . 108.4 no
H571 . C57 . H572 . 109.5 no
C57 . C58 . C59 . 113.6(6) yes
C57 . C58 . H581 . 108.4 no
C59 . C58 . H581 . 108.4 no
C57 . C58 . H582 . 108.5 no
C59 . C58 . H582 . 108.5 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . H591 . 109.5 no
C58 . C59 . H592 . 109.5 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 109.4 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C54 . C60 . C61 . 120.4(5) yes
C54 . C60 . H601 . 119.8 no
C61 . C60 . H601 . 119.8 no
C51 . C61 . C60 . 120.2(5) yes
C51 . C61 . H611 . 119.9 no
C60 . C61 . H611 . 119.9 no
C50 . C62 . C63 . 120.7(4) yes
C50 . C62 . H621 . 119.7 no
C63 . C62 . H621 . 119.7 no
C62 . C63 . N41 . 121.8(4) yes
C62 . C63 . C64 . 118.2(4) yes
N41 . C63 . C64 . 119.9(4) yes
C63 . C64 . N65 . 115.3(4) yes
C63 . C64 . C69 . 121.7(4) yes
N65 . C64 . C69 . 123.0(4) yes
C64 . N65 . C66 . 116.8(4) yes
N65 . C66 . C67 . 123.5(5) yes
N65 . C66 . H661 . 118.3 no
C67 . C66 . H661 . 118.3 no
C66 . C67 . C68 . 118.8(5) yes
C66 . C67 . H671 . 120.6 no
C68 . C67 . H671 . 120.6 no
C67 . C68 . C69 . 119.7(5) yes
C67 . C68 . H681 . 120.1 no
C69 . C68 . H681 . 120.1 no
C68 . C69 . C64 . 118.2(5) yes
C68 . C69 . H691 . 120.9 no
C64 . C69 . H691 . 120.9 no
F71 . P70 . F72 . 90.3(3) yes
F71 . P70 . F73 . 177.6(4) yes
F72 . P70 . F73 . 89.6(4) yes
F71 . P70 . F74 . 93.7(3) yes
F72 . P70 . F74 . 87.6(3) yes
F73 . P70 . F74 . 88.7(3) yes
F71 . P70 . F75 . 87.1(3) yes
F72 . P70 . F75 . 89.9(4) yes
F73 . P70 . F75 . 90.5(4) yes
F74 . P70 . F75 . 177.4(4) yes
F71 . P70 . F76 . 89.0(4) yes
F72 . P70 . F76 . 179.1(5) yes
F73 . P70 . F76 . 91.1(5) yes
F74 . P70 . F76 . 91.8(4) yes
F75 . P70 . F76 . 90.6(5) yes



# 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
4 10 3 x .
3 4 4 x .
3 7 4 x .
1 0 7 x .
4 5 3 x .
7 8 0 x .
3 3 4 x .
12 0 2 x .
-8 6 1 x .
6 6 1 x .
