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

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

data_ALM049_123K
_database_code_depnum_ccdc_archive 'CCDC 1562407'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'ALM049_123K_0m in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;


# 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 0.500 0.000 0.511 607 149 ' '
2 0.000 0.500 0.756 607 149 ' '
_platon_squeeze_details          
;
This equates to 38 e-/formula unit and this can be rationalised as a Et2O
molecule per formula unit. ALL of the formulae and numbers have been modified to
take account of this result.
;


# start Validation Reply Form
_vrf_PLAT029_ALM049_123K         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.978 Note  
RESPONSE: SQUEEZE procedure used to treat the solvent region [see above for
details]. ALL the numbers and formulae have been modified to take that result
in account.
there is an extra Et2O molecule per formula unit.
;
#end of refcif 


_cell_length_a                   31.7468(14)
_cell_length_b                   15.6233(7)
_cell_length_c                   19.5833(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.338(3)
_cell_angle_gamma                90
_cell_volume                     9523.6(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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 = C52 H50 Cu1 F6 N2 O2 P3 S1 
# Dc =      1.45 Fooo =   4288.00 Mu =     25.81 M =   1037.50
# Found Formula = C48 H40 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.34 FOOO =   3952.00 Mu =     25.25 M =    963.38

_chemical_formula_sum            'C52 H50 Cu1 F6 N2 O2 P3 S1'
_chemical_formula_moiety         '[Cu(POP)(Et-S-bipy)][PF6].(Et2O)'
_chemical_formula_weight         1037.50


_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4288.00
_exptl_absorpt_coefficient_mu    2.581

# Sheldrick geometric approximatio 0.82 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.86
_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            30655
_reflns_number_total             8540
_diffrn_reflns_av_R_equivalents  0.105
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8540 
# Theoretical number of reflections is about 17673 


_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         68.887
_diffrn_measured_fraction_theta_max 0.965

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.978


_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -38
_reflns_limit_h_max              37
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_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         -0.94
_refine_diff_density_max         1.01


# 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         8461
_refine_ls_number_restraints     0
_refine_ls_number_parameters     559
_oxford_refine_ls_R_factor_ref   0.1216
_refine_ls_wR_factor_ref         0.2406
_refine_ls_goodness_of_fit_ref   1.0159
_refine_ls_shift/su_max          0.0008286
_refine_ls_shift/su_mean         0.0000246


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8469
_refine_ls_R_factor_all          0.1221
_refine_ls_wR_factor_all         0.2423

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4643
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_gt          0.1918

# 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: 
 4.35 5.55 1.49 
;

# 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 0.66490(3) 0.36367(6) 0.66125(5) 0.0399 1.0000 Uani . . . . . .
S1 S 0.70740(6) 0.31745(16) 0.82232(10) 0.0658 1.0000 Uani . . . . . .
P1 P 0.66199(5) 0.22391(10) 0.62793(8) 0.0400 1.0000 Uani . . . . . .
P2 P 0.60168(5) 0.41718(10) 0.67392(8) 0.0382 1.0000 Uani . . . . . .
P3 P 0.86281(6) 0.62828(12) 0.52427(10) 0.0539 1.0000 Uani . . . . . .
F1 F 0.89535(15) 0.6892(4) 0.5723(3) 0.0810 1.0000 Uani . . . . . .
F2 F 0.83662(16) 0.6164(4) 0.5850(3) 0.0843 1.0000 Uani . . . . . .
F3 F 0.88875(18) 0.6400(3) 0.4631(3) 0.0836 1.0000 Uani . . . . . .
F4 F 0.8294(2) 0.5667(4) 0.4756(3) 0.0975 1.0000 Uani . . . . . .
F5 F 0.83420(17) 0.7083(4) 0.4955(3) 0.0922 1.0000 Uani . . . . . .
F6 F 0.8913(2) 0.5496(4) 0.5536(3) 0.1061 1.0000 Uani . . . . . .
O1 O 0.59051(14) 0.3252(3) 0.5413(2) 0.0469 1.0000 Uani . . . . . .
N1 N 0.72699(16) 0.3863(3) 0.7125(3) 0.0440 1.0000 Uani . . . . . .
N2 N 0.68862(17) 0.4302(3) 0.5835(3) 0.0447 1.0000 Uani . . . . . .
C1 C 0.7644(3) 0.1892(6) 0.8815(5) 0.0803 1.0000 Uani . . . . . .
C2 C 0.7403(3) 0.2670(6) 0.8966(4) 0.0702 1.0000 Uani . . . . . .
C3 C 0.7449(2) 0.3638(5) 0.7773(4) 0.0483 1.0000 Uani . . . . . .
C4 C 0.7879(2) 0.3763(5) 0.8064(4) 0.0580 1.0000 Uani . . . . . .
C5 C 0.8125(2) 0.4186(5) 0.7658(4) 0.0633 1.0000 Uani . . . . . .
C6 C 0.7950(2) 0.4437(5) 0.7000(4) 0.0544 1.0000 Uani . . . . . .
C7 C 0.7521(2) 0.4273(4) 0.6732(4) 0.0448 1.0000 Uani . . . . . .
C8 C 0.7308(2) 0.4487(4) 0.6006(3) 0.0411 1.0000 Uani . . . . . .
C9 C 0.7532(3) 0.4867(4) 0.5535(5) 0.0595 1.0000 Uani . . . . . .
C10 C 0.7304(3) 0.5047(5) 0.4879(4) 0.0614 1.0000 Uani . . . . . .
C11 C 0.6871(3) 0.4905(5) 0.4705(4) 0.0567 1.0000 Uani . . . . . .
C12 C 0.6679(3) 0.4515(5) 0.5210(4) 0.0550 1.0000 Uani . . . . . .
C13 C 0.6305(2) 0.1438(4) 0.6646(3) 0.0444 1.0000 Uani . . . . . .
C14 C 0.6131(2) 0.0728(4) 0.6278(4) 0.0489 1.0000 Uani . . . . . .
C15 C 0.5874(2) 0.0165(5) 0.6560(4) 0.0569 1.0000 Uani . . . . . .
C16 C 0.5800(2) 0.0303(6) 0.7221(4) 0.0627 1.0000 Uani . . . . . .
C17 C 0.5979(3) 0.0985(5) 0.7596(4) 0.0629 1.0000 Uani . . . . . .
C18 C 0.6232(2) 0.1554(5) 0.7306(4) 0.0548 1.0000 Uani . . . . . .
C19 C 0.7166(2) 0.1807(4) 0.6399(3) 0.0448 1.0000 Uani . . . . . .
C20 C 0.7453(2) 0.2171(5) 0.6023(4) 0.0548 1.0000 Uani . . . . . .
C21 C 0.7882(3) 0.1946(5) 0.6180(5) 0.0632 1.0000 Uani . . . . . .
C22 C 0.8025(3) 0.1330(5) 0.6684(4) 0.0620 1.0000 Uani . . . . . .
C23 C 0.7742(2) 0.0973(6) 0.7041(4) 0.0625 1.0000 Uani . . . . . .
C24 C 0.7311(2) 0.1195(4) 0.6897(4) 0.0511 1.0000 Uani . . . . . .
C25 C 0.6410(2) 0.2113(4) 0.5337(3) 0.0445 1.0000 Uani . . . . . .
C26 C 0.6562(3) 0.1499(5) 0.4923(4) 0.0531 1.0000 Uani . . . . . .
C27 C 0.6391(3) 0.1427(6) 0.4227(5) 0.0681 1.0000 Uani . . . . . .
C28 C 0.6074(3) 0.1962(6) 0.3926(4) 0.0756 1.0000 Uani . . . . . .
C29 C 0.5909(3) 0.2587(6) 0.4315(4) 0.0673 1.0000 Uani . . . . . .
C30 C 0.6075(2) 0.2634(4) 0.5016(3) 0.0491 1.0000 Uani . . . . . .
C31 C 0.5600(2) 0.2963(4) 0.5790(4) 0.0462 1.0000 Uani . . . . . .
C32 C 0.5323(2) 0.2303(4) 0.5562(4) 0.0526 1.0000 Uani . . . . . .
C33 C 0.5015(2) 0.2089(5) 0.5928(5) 0.0633 1.0000 Uani . . . . . .
C34 C 0.4983(2) 0.2520(5) 0.6531(5) 0.0661 1.0000 Uani . . . . . .
C35 C 0.5270(2) 0.3180(5) 0.6765(4) 0.0528 1.0000 Uani . . . . . .
C36 C 0.55883(19) 0.3408(4) 0.6404(3) 0.0391 1.0000 Uani . . . . . .
C37 C 0.5866(2) 0.5134(4) 0.6224(3) 0.0387 1.0000 Uani . . . . . .
C38 C 0.5451(2) 0.5274(4) 0.5847(3) 0.0478 1.0000 Uani . . . . . .
C39 C 0.5352(3) 0.6041(5) 0.5482(4) 0.0589 1.0000 Uani . . . . . .
C40 C 0.5663(3) 0.6639(5) 0.5481(5) 0.0685 1.0000 Uani . . . . . .
C41 C 0.6079(3) 0.6513(5) 0.5858(5) 0.0707 1.0000 Uani . . . . . .
C42 C 0.6175(2) 0.5758(5) 0.6210(4) 0.0581 1.0000 Uani . . . . . .
C43 C 0.5886(2) 0.4452(4) 0.7584(3) 0.0441 1.0000 Uani . . . . . .
C44 C 0.6002(2) 0.3894(6) 0.8129(4) 0.0579 1.0000 Uani . . . . . .
C45 C 0.5903(2) 0.4078(6) 0.8777(4) 0.0669 1.0000 Uani . . . . . .
C46 C 0.5688(3) 0.4805(6) 0.8871(4) 0.0669 1.0000 Uani . . . . . .
C47 C 0.5564(3) 0.5349(6) 0.8332(4) 0.0708 1.0000 Uani . . . . . .
C48 C 0.5665(3) 0.5189(5) 0.7687(4) 0.0614 1.0000 Uani . . . . . .
H11 H 0.7806 0.1666 0.9236 0.0950 1.0000 Uiso R . . . . .
H12 H 0.7832 0.2051 0.8514 0.0950 1.0000 Uiso R . . . . .
H13 H 0.7447 0.1471 0.8594 0.0950 1.0000 Uiso R . . . . .
H21 H 0.7605 0.3078 0.9193 0.0851 1.0000 Uiso R . . . . .
H22 H 0.7221 0.2499 0.9272 0.0851 1.0000 Uiso R . . . . .
H41 H 0.7998 0.3574 0.8522 0.0713 1.0000 Uiso R . . . . .
H51 H 0.8421 0.4296 0.7834 0.0768 1.0000 Uiso R . . . . .
H61 H 0.8117 0.4729 0.6721 0.0652 1.0000 Uiso R . . . . .
H91 H 0.7829 0.4998 0.5672 0.0712 1.0000 Uiso R . . . . .
H101 H 0.7452 0.5266 0.4540 0.0722 1.0000 Uiso R . . . . .
H111 H 0.6707 0.5069 0.4265 0.0694 1.0000 Uiso R . . . . .
H121 H 0.6381 0.4386 0.5094 0.0653 1.0000 Uiso R . . . . .
H141 H 0.6191 0.0623 0.5829 0.0598 1.0000 Uiso R . . . . .
H151 H 0.5751 -0.0322 0.6305 0.0675 1.0000 Uiso R . . . . .
H161 H 0.5619 -0.0075 0.7412 0.0768 1.0000 Uiso R . . . . .
H171 H 0.5931 0.1071 0.8055 0.0725 1.0000 Uiso R . . . . .
H181 H 0.6359 0.2032 0.7568 0.0647 1.0000 Uiso R . . . . .
H201 H 0.7353 0.2580 0.5669 0.0665 1.0000 Uiso R . . . . .
H211 H 0.8077 0.2213 0.5935 0.0758 1.0000 Uiso R . . . . .
H221 H 0.8317 0.1158 0.6774 0.0759 1.0000 Uiso R . . . . .
H231 H 0.7840 0.0569 0.7400 0.0747 1.0000 Uiso R . . . . .
H241 H 0.7112 0.0920 0.7129 0.0625 1.0000 Uiso R . . . . .
H261 H 0.6791 0.1138 0.5138 0.0664 1.0000 Uiso R . . . . .
H271 H 0.6494 0.0990 0.3965 0.0810 1.0000 Uiso R . . . . .
H281 H 0.5963 0.1917 0.3440 0.0911 1.0000 Uiso R . . . . .
H291 H 0.5693 0.2976 0.4103 0.0799 1.0000 Uiso R . . . . .
H321 H 0.5342 0.2007 0.5145 0.0650 1.0000 Uiso R . . . . .
H331 H 0.4823 0.1632 0.5770 0.0761 1.0000 Uiso R . . . . .
H341 H 0.4768 0.2365 0.6782 0.0784 1.0000 Uiso R . . . . .
H351 H 0.5247 0.3484 0.7177 0.0638 1.0000 Uiso R . . . . .
H381 H 0.5236 0.4848 0.5839 0.0563 1.0000 Uiso R . . . . .
H391 H 0.5067 0.6144 0.5238 0.0742 1.0000 Uiso R . . . . .
H401 H 0.5595 0.7151 0.5221 0.0810 1.0000 Uiso R . . . . .
H411 H 0.6292 0.6941 0.5864 0.0781 1.0000 Uiso R . . . . .
H421 H 0.6461 0.5665 0.6456 0.0708 1.0000 Uiso R . . . . .
H441 H 0.6148 0.3380 0.8060 0.0700 1.0000 Uiso R . . . . .
H451 H 0.5988 0.3691 0.9153 0.0817 1.0000 Uiso R . . . . .
H461 H 0.5622 0.4928 0.9314 0.0785 1.0000 Uiso R . . . . .
H471 H 0.5404 0.5848 0.8393 0.0858 1.0000 Uiso R . . . . .
H481 H 0.5588 0.5582 0.7312 0.0752 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.038816(8)
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 . P1 . 2.2756(18) yes
Cu1 . P2 . 2.2328(17) yes
Cu1 . N1 . 2.059(5) yes
Cu1 . N2 . 2.101(5) yes
S1 . C2 . 1.798(8) yes
S1 . C3 . 1.770(7) yes
P1 . C13 . 1.835(6) yes
P1 . C19 . 1.832(7) yes
P1 . C25 . 1.845(7) yes
P2 . C36 . 1.831(6) yes
P2 . C37 . 1.821(6) yes
P2 . C43 . 1.837(6) yes
P3 . F1 . 1.574(5) yes
P3 . F2 . 1.591(5) yes
P3 . F3 . 1.592(5) yes
P3 . F4 . 1.601(5) yes
P3 . F5 . 1.583(6) yes
P3 . F6 . 1.567(6) yes
O1 . C30 . 1.412(8) yes
O1 . C31 . 1.404(8) yes
N1 . C3 . 1.332(9) yes
N1 . C7 . 1.370(8) yes
N2 . C8 . 1.345(8) yes
N2 . C12 . 1.314(9) yes
C1 . C2 . 1.495(13) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.385(10) yes
C4 . C5 . 1.386(11) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.357(11) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.385(10) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.488(10) yes
C8 . C9 . 1.403(10) yes
C9 . C10 . 1.374(12) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.368(11) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.401(10) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.377(9) yes
C13 . C18 . 1.368(10) yes
C14 . C15 . 1.387(10) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.378(11) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.353(12) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.393(10) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.399(9) yes
C19 . C24 . 1.379(9) yes
C20 . C21 . 1.380(11) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.391(11) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.361(11) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.385(10) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.400(9) yes
C25 . C30 . 1.388(10) yes
C26 . C27 . 1.369(11) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.352(13) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.402(12) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.372(10) yes
C29 . H291 . 0.950 no
C31 . C32 . 1.371(9) yes
C31 . C36 . 1.395(9) yes
C32 . C33 . 1.363(11) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.381(12) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.391(10) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.390(9) yes
C35 . H351 . 0.950 no
C37 . C38 . 1.395(9) yes
C37 . C42 . 1.389(9) yes
C38 . C39 . 1.399(10) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.362(11) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.392(12) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.371(11) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.370(10) yes
C43 . C48 . 1.384(10) yes
C44 . C45 . 1.394(10) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.357(12) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.352(12) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.387(11) yes
C47 . H471 . 0.950 no
C48 . H481 . 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
P1 . Cu1 . P2 . 113.86(7) yes
P1 . Cu1 . N1 . 106.57(16) yes
P2 . Cu1 . N1 . 132.61(15) yes
P1 . Cu1 . N2 . 105.48(15) yes
P2 . Cu1 . N2 . 110.70(16) yes
N1 . Cu1 . N2 . 79.8(2) yes
C2 . S1 . C3 . 104.0(4) yes
Cu1 . P1 . C13 . 122.5(2) yes
Cu1 . P1 . C19 . 109.4(2) yes
C13 . P1 . C19 . 105.9(3) yes
Cu1 . P1 . C25 . 112.1(2) yes
C13 . P1 . C25 . 101.6(3) yes
C19 . P1 . C25 . 103.6(3) yes
Cu1 . P2 . C36 . 109.7(2) yes
Cu1 . P2 . C37 . 113.1(2) yes
C36 . P2 . C37 . 104.0(3) yes
Cu1 . P2 . C43 . 123.8(2) yes
C36 . P2 . C43 . 101.3(3) yes
C37 . P2 . C43 . 102.8(3) yes
F1 . P3 . F2 . 90.1(3) yes
F1 . P3 . F3 . 90.3(3) yes
F2 . P3 . F3 . 179.6(3) yes
F1 . P3 . F4 . 179.5(3) yes
F2 . P3 . F4 . 89.5(3) yes
F3 . P3 . F4 . 90.1(3) yes
F1 . P3 . F5 . 89.9(3) yes
F2 . P3 . F5 . 90.6(3) yes
F3 . P3 . F5 . 89.2(3) yes
F4 . P3 . F5 . 89.8(4) yes
F1 . P3 . F6 . 89.5(3) yes
F2 . P3 . F6 . 89.0(3) yes
F3 . P3 . F6 . 91.1(3) yes
F4 . P3 . F6 . 90.8(4) yes
F5 . P3 . F6 . 179.3(4) yes
C30 . O1 . C31 . 116.5(5) yes
Cu1 . N1 . C3 . 127.4(4) yes
Cu1 . N1 . C7 . 114.4(4) yes
C3 . N1 . C7 . 118.2(5) yes
Cu1 . N2 . C8 . 114.0(4) yes
Cu1 . N2 . C12 . 128.0(5) yes
C8 . N2 . C12 . 117.9(6) yes
C2 . C1 . H11 . 110.0 no
C2 . C1 . H12 . 108.6 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.8 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . S1 . 115.7(6) yes
C1 . C2 . H21 . 108.3 no
S1 . C2 . H21 . 108.4 no
C1 . C2 . H22 . 107.1 no
S1 . C2 . H22 . 107.7 no
H21 . C2 . H22 . 109.5 no
S1 . C3 . N1 . 112.3(5) yes
S1 . C3 . C4 . 123.9(6) yes
N1 . C3 . C4 . 123.8(6) yes
C3 . C4 . C5 . 116.9(7) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 121.7 no
C4 . C5 . C6 . 120.6(7) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 118.9 no
C5 . C6 . C7 . 119.7(7) yes
C5 . C6 . H61 . 120.9 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . N1 . 120.7(7) yes
C6 . C7 . C8 . 123.3(6) yes
N1 . C7 . C8 . 115.9(5) yes
C7 . C8 . N2 . 115.6(5) yes
C7 . C8 . C9 . 121.9(6) yes
N2 . C8 . C9 . 122.5(6) yes
C8 . C9 . C10 . 117.3(7) yes
C8 . C9 . H91 . 120.7 no
C10 . C9 . H91 . 122.0 no
C9 . C10 . C11 . 121.2(7) yes
C9 . C10 . H101 . 119.1 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 116.8(7) yes
C10 . C11 . H111 . 122.0 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . N2 . 124.1(7) yes
C11 . C12 . H121 . 118.4 no
N2 . C12 . H121 . 117.5 no
P1 . C13 . C14 . 122.5(5) yes
P1 . C13 . C18 . 119.0(5) yes
C14 . C13 . C18 . 118.5(6) yes
C13 . C14 . C15 . 120.6(7) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 119.8(7) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 119.3 no
C15 . C16 . C17 . 120.1(7) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.7(7) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . C13 . 121.2(7) yes
C17 . C18 . H181 . 120.0 no
C13 . C18 . H181 . 118.8 no
P1 . C19 . C20 . 118.8(5) yes
P1 . C19 . C24 . 121.4(5) yes
C20 . C19 . C24 . 119.5(6) yes
C19 . C20 . C21 . 119.7(7) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 120.2(7) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 119.5(7) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 121.2(8) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.0 no
C23 . C24 . C19 . 119.7(7) yes
C23 . C24 . H241 . 120.8 no
C19 . C24 . H241 . 119.4 no
P1 . C25 . C26 . 123.7(5) yes
P1 . C25 . C30 . 118.9(5) yes
C26 . C25 . C30 . 117.4(6) yes
C25 . C26 . C27 . 121.2(7) yes
C25 . C26 . H261 . 118.1 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 120.0(7) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 121.2(8) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 119.5 no
C28 . C29 . C30 . 118.1(8) yes
C28 . C29 . H291 . 121.4 no
C30 . C29 . H291 . 120.5 no
O1 . C30 . C25 . 119.6(6) yes
O1 . C30 . C29 . 118.3(6) yes
C25 . C30 . C29 . 122.1(7) yes
O1 . C31 . C32 . 122.4(6) yes
O1 . C31 . C36 . 115.5(6) yes
C32 . C31 . C36 . 122.1(7) yes
C31 . C32 . C33 . 119.6(7) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 120.7(7) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 119.4(7) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.7 no
C34 . C35 . C36 . 121.1(7) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.2 no
P2 . C36 . C31 . 119.4(5) yes
P2 . C36 . C35 . 123.2(5) yes
C31 . C36 . C35 . 117.1(6) yes
P2 . C37 . C38 . 122.8(5) yes
P2 . C37 . C42 . 118.7(5) yes
C38 . C37 . C42 . 118.5(6) yes
C37 . C38 . C39 . 120.0(6) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 119.8(7) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 121.0(7) yes
C39 . C40 . H401 . 119.2 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 118.9(7) yes
C40 . C41 . H411 . 120.4 no
C42 . C41 . H411 . 120.7 no
C37 . C42 . C41 . 121.6(7) yes
C37 . C42 . H421 . 119.5 no
C41 . C42 . H421 . 118.9 no
P2 . C43 . C44 . 118.4(5) yes
P2 . C43 . C48 . 122.7(6) yes
C44 . C43 . C48 . 118.9(7) yes
C43 . C44 . C45 . 120.2(8) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 120.4(8) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 119.8(7) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 121.0(8) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.1 no
C47 . C48 . C43 . 119.8(8) yes
C47 . C48 . H481 . 121.1 no
C43 . C48 . H481 . 119.1 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
0 4 0 x .
3 1 3 x .
10 2 2 x .
2 4 0 x .
6 2 2 x .
0 10 0 x .
-25 5 5 x .
-6 0 6 x .
9 1 13 x .
-10 0 6 x .
4 2 2 x .
8 0 0 x .
1 3 3 x .
-21 5 3 x .
-4 0 4 x .
3 5 5 x .
3 11 17 x .
-14 4 12 x .
19 5 15 x .
-4 0 6 x .
3 3 5 x .
9 3 2 x .
-4 2 22 x .
-3 1 6 x .
3 7 3 x .
-7 1 1 x .
-9 1 9 x .
18 8 7 x .
-33 7 3 x .
-9 15 9 x .
-27 5 3 x .
3 1 15 x .
-9 3 9 x .
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_ALM014_123K
_database_code_depnum_ccdc_archive 'CCDC 1562408'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alex in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'


_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 


_cell_length_a                   10.7304(8)
_cell_length_b                   43.541(3)
_cell_length_c                   9.6702(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.260(4)
_cell_angle_gamma                90
_cell_volume                     4290.5(5)

_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'


_cell_formula_units_Z            4

# Given Formula = C47 H38 Cu1 F6 N2 O2 P3 
# Dc =      1.44 Fooo =   1912.00 Mu =     23.59 M =    933.29
# Found Formula = C47 H38 Cu1 F6 N2 O2 P3 
# Dc =      1.44 FOOO =   1912.00 Mu =     23.59 M =    933.29

_chemical_formula_sum            'C47 H38 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C47 H38 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         933.29


_cell_measurement_reflns_used    9014
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    2.359

# Sheldrick geometric approximatio 0.83 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.83
_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            28076
_reflns_number_total             7688
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7688 
# Theoretical number of reflections is about 16306 


_diffrn_reflns_theta_min         4.061
_diffrn_reflns_theta_max         70.097
_diffrn_measured_fraction_theta_max 0.944

_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              52
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_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         -1.46
_refine_diff_density_max         2.89


# 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         7625
_refine_ls_number_restraints     664
_refine_ls_number_parameters     583
_oxford_refine_ls_R_factor_ref   0.0977
_refine_ls_wR_factor_ref         0.2338
_refine_ls_goodness_of_fit_ref   1.0713
_refine_ls_shift/su_max          0.0005853
_refine_ls_shift/su_mean         0.0000247


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7626
_refine_ls_R_factor_all          0.0977
_refine_ls_wR_factor_all         0.2338

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7266
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_gt          0.2331

# 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: 
 5.94 7.97 2.32 
;

# 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 0.51040(6) 0.385832(14) 0.13063(6) 0.0246 1.0000 Uani . U . . . .
P1 P 0.54553(10) 0.40103(2) 0.36444(11) 0.0238 1.0000 Uani . U . . . .
P2 P 0.36154(10) 0.34830(2) 0.05813(11) 0.0235 1.0000 Uani . U . . . .
P3 P 0.0000 0.5000 0.0000 0.0440 1.0000 Uani S U . . . .
P4 P -0.0313(3) 0.24853(7) 0.0130(4) 0.0526 0.5000 Uani D U . . . .
F1 F 0.0500(4) 0.46554(8) -0.0196(4) 0.0552 1.0000 Uani . U . . . .
F2 F 0.1378(4) 0.50732(8) 0.1151(4) 0.0540 1.0000 Uani . U . . . .
F3 F -0.0508(4) 0.48834(10) 0.1285(4) 0.0612 1.0000 Uani . U . . . .
F4 F -0.1689(6) 0.23281(18) 0.0012(11) 0.1048 0.5000 Uani D U . . . .
F5 F -0.0289(11) 0.26130(19) 0.1661(7) 0.1228 0.5000 Uani D U . . . .
F6 F -0.1242(6) 0.27606(14) -0.0614(5) 0.0592 0.5000 Uani D U . . . .
F7 F 0.0954(7) 0.26451(17) 0.0253(11) 0.1035 0.5000 Uani D U . . . .
F8 F -0.0404(8) 0.23593(16) -0.1395(6) 0.0712 0.5000 Uani D U . . . .
F9 F 0.0311(5) 0.22056(10) 0.0858(4) 0.0277 0.5000 Uani D U . . . .
O1 O 0.7596(4) 0.34699(9) 0.2048(5) 0.0467 1.0000 Uani . U . . . .
O2 O 0.2549(3) 0.39251(7) 0.2132(3) 0.0274 1.0000 Uani . U . . . .
N1 N 0.6803(4) 0.38844(9) 0.0779(4) 0.0327 1.0000 Uani . U . . . .
N2 N 0.4767(4) 0.42623(9) 0.0065(4) 0.0353 1.0000 Uani . U . . . .
C1 C 0.8593(6) 0.32370(17) 0.2541(10) 0.0663 1.0000 Uani . U . . . .
C2 C 0.7796(5) 0.36952(12) 0.1212(6) 0.0383 1.0000 Uani . U . . . .
C3 C 0.8965(6) 0.37365(15) 0.0849(6) 0.0459 1.0000 Uani . U . . . .
C4 C 0.9014(6) 0.39884(15) 0.0029(6) 0.0478 1.0000 Uani . U . . . .
C5 C 0.8018(6) 0.41912(14) -0.0412(6) 0.0434 1.0000 Uani . U . . . .
C6 C 0.6884(5) 0.41390(12) -0.0036(5) 0.0358 1.0000 Uani . U . . . .
C7 C 0.5744(6) 0.43417(12) -0.0443(5) 0.0391 1.0000 Uani . U . . . .
C8 C 0.5651(7) 0.46127(13) -0.1302(6) 0.0470 1.0000 Uani . U . . . .
C9 C 0.4543(7) 0.47846(14) -0.1572(6) 0.0517 1.0000 Uani . U . . . .
C10 C 0.3555(6) 0.47095(13) -0.1036(6) 0.0484 1.0000 Uani . U . . . .
C11 C 0.3647(6) 0.44383(12) -0.0217(5) 0.0410 1.0000 Uani . U . . . .
C12 C 0.5646(4) 0.37233(11) 0.5068(5) 0.0265 1.0000 Uani . U . . . .
C13 C 0.5248(4) 0.37695(12) 0.6296(5) 0.0296 1.0000 Uani . U . . . .
C14 C 0.5474(5) 0.35504(13) 0.7374(5) 0.0415 1.0000 Uani . U . . . .
C15 C 0.6091(5) 0.32795(13) 0.7245(5) 0.0408 1.0000 Uani . U . . . .
C16 C 0.6500(5) 0.32251(12) 0.6028(6) 0.0390 1.0000 Uani . U . . . .
C17 C 0.6271(4) 0.34503(11) 0.4943(5) 0.0301 1.0000 Uani . U . . . .
C18 C 0.6912(4) 0.42539(10) 0.4381(5) 0.0278 1.0000 Uani . U . . . .
C19 C 0.7683(4) 0.42485(11) 0.5831(5) 0.0306 1.0000 Uani . U . . . .
C20 C 0.8793(5) 0.44313(11) 0.6307(5) 0.0319 1.0000 Uani . U . . . .
C21 C 0.9175(4) 0.46172(10) 0.5368(5) 0.0296 1.0000 Uani . U . . . .
C22 C 0.8411(5) 0.46244(11) 0.3904(5) 0.0332 1.0000 Uani . U . . . .
C23 C 0.7289(4) 0.44451(11) 0.3425(5) 0.0296 1.0000 Uani . U . . . .
C24 C 0.4127(4) 0.42589(10) 0.3807(5) 0.0275 1.0000 Uani . U . . . .
C25 C 0.4348(5) 0.45309(11) 0.4590(5) 0.0337 1.0000 Uani . U . . . .
C26 C 0.3301(5) 0.47212(12) 0.4597(6) 0.0361 1.0000 Uani . U . . . .
C27 C 0.2024(5) 0.46404(12) 0.3840(5) 0.0360 1.0000 Uani . U . . . .
C28 C 0.1784(5) 0.43683(11) 0.3053(5) 0.0339 1.0000 Uani . U . . . .
C29 C 0.2824(4) 0.41839(10) 0.3033(5) 0.0278 1.0000 Uani . U . . . .
C30 C 0.2569(4) 0.36356(10) 0.2769(5) 0.0275 1.0000 Uani . U . . . .
C31 C 0.2187(4) 0.35945(12) 0.3988(5) 0.0327 1.0000 Uani . U . . . .
C32 C 0.2161(5) 0.32968(13) 0.4511(6) 0.0407 1.0000 Uani . U . . . .
C33 C 0.2508(5) 0.30519(12) 0.3834(6) 0.0395 1.0000 Uani . U . . . .
C34 C 0.2909(5) 0.30961(11) 0.2609(6) 0.0340 1.0000 Uani . U . . . .
C35 C 0.2960(4) 0.33909(10) 0.2065(5) 0.0257 1.0000 Uani . U . . . .
C36 C 0.4165(4) 0.31137(10) 0.0091(5) 0.0277 1.0000 Uani . U . . . .
C37 C 0.5260(5) 0.29746(11) 0.1060(6) 0.0366 1.0000 Uani . U . . . .
C38 C 0.5747(5) 0.26986(12) 0.0716(7) 0.0413 1.0000 Uani . U . . . .
C39 C 0.5140(6) 0.25640(12) -0.0646(7) 0.0464 1.0000 Uani . U . . . .
C40 C 0.4094(7) 0.27030(12) -0.1606(6) 0.0455 1.0000 Uani . U . . . .
C41 C 0.3583(5) 0.29744(11) -0.1249(5) 0.0368 1.0000 Uani . U . . . .
C42 C 0.2124(4) 0.35580(11) -0.0933(5) 0.0297 1.0000 Uani . U . . . .
C43 C 0.1016(5) 0.33823(14) -0.1113(6) 0.0422 1.0000 Uani . U . . . .
C44 C -0.0103(6) 0.34302(18) -0.2317(7) 0.0550 1.0000 Uani . U . . . .
C45 C -0.0089(6) 0.36560(16) -0.3309(6) 0.0516 1.0000 Uani . U . . . .
C46 C 0.1006(6) 0.38360(13) -0.3113(6) 0.0446 1.0000 Uani . U . . . .
C47 C 0.2136(5) 0.37857(11) -0.1951(5) 0.0338 1.0000 Uani . U . . . .
H11 H 0.8326 0.3091 0.3124 0.0799 1.0000 Uiso R . . . . .
H12 H 0.9395 0.3330 0.3099 0.0799 1.0000 Uiso R . . . . .
H13 H 0.8715 0.3136 0.1721 0.0799 1.0000 Uiso R . . . . .
H31 H 0.9675 0.3596 0.1158 0.0551 1.0000 Uiso R . . . . .
H41 H 0.9784 0.4022 -0.0234 0.0572 1.0000 Uiso R . . . . .
H51 H 0.8090 0.4367 -0.0965 0.0528 1.0000 Uiso R . . . . .
H81 H 0.6339 0.4669 -0.1676 0.0569 1.0000 Uiso R . . . . .
H91 H 0.4468 0.4965 -0.2142 0.0657 1.0000 Uiso R . . . . .
H101 H 0.2803 0.4837 -0.1219 0.0601 1.0000 Uiso R . . . . .
H111 H 0.2953 0.4377 0.0135 0.0503 1.0000 Uiso R . . . . .
H131 H 0.4817 0.3955 0.6392 0.0370 1.0000 Uiso R . . . . .
H141 H 0.5205 0.3586 0.8207 0.0496 1.0000 Uiso R . . . . .
H151 H 0.6230 0.3127 0.7981 0.0508 1.0000 Uiso R . . . . .
H161 H 0.6934 0.3039 0.5944 0.0468 1.0000 Uiso R . . . . .
H171 H 0.6549 0.3416 0.4115 0.0373 1.0000 Uiso R . . . . .
H191 H 0.7449 0.4119 0.6502 0.0371 1.0000 Uiso R . . . . .
H201 H 0.9303 0.4427 0.7307 0.0377 1.0000 Uiso R . . . . .
H211 H 0.9946 0.4739 0.5705 0.0374 1.0000 Uiso R . . . . .
H221 H 0.8656 0.4753 0.3240 0.0392 1.0000 Uiso R . . . . .
H231 H 0.6770 0.4452 0.2429 0.0349 1.0000 Uiso R . . . . .
H251 H 0.5219 0.4589 0.5128 0.0405 1.0000 Uiso R . . . . .
H261 H 0.3469 0.4908 0.5127 0.0439 1.0000 Uiso R . . . . .
H271 H 0.1317 0.4769 0.3863 0.0432 1.0000 Uiso R . . . . .
H281 H 0.0911 0.4311 0.2525 0.0407 1.0000 Uiso R . . . . .
H311 H 0.1927 0.3765 0.4448 0.0396 1.0000 Uiso R . . . . .
H321 H 0.1905 0.3265 0.5356 0.0468 1.0000 Uiso R . . . . .
H331 H 0.2477 0.2851 0.4200 0.0477 1.0000 Uiso R . . . . .
H341 H 0.3149 0.2924 0.2144 0.0406 1.0000 Uiso R . . . . .
H371 H 0.5672 0.3067 0.1979 0.0438 1.0000 Uiso R . . . . .
H381 H 0.6488 0.2604 0.1391 0.0505 1.0000 Uiso R . . . . .
H391 H 0.5470 0.2377 -0.0902 0.0544 1.0000 Uiso R . . . . .
H401 H 0.3696 0.2613 -0.2535 0.0559 1.0000 Uiso R . . . . .
H411 H 0.2832 0.3065 -0.1924 0.0459 1.0000 Uiso R . . . . .
H431 H 0.1008 0.3229 -0.0418 0.0511 1.0000 Uiso R . . . . .
H441 H -0.0863 0.3308 -0.2445 0.0654 1.0000 Uiso R . . . . .
H451 H -0.0840 0.3687 -0.4135 0.0625 1.0000 Uiso R . . . . .
H461 H 0.0990 0.3997 -0.3781 0.0526 1.0000 Uiso R . . . . .
H471 H 0.2906 0.3903 -0.1851 0.0401 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09862(6)
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 . P1 . 2.2711(12) yes
Cu1 . P2 . 2.2387(12) yes
Cu1 . N1 . 2.045(4) yes
Cu1 . N2 . 2.096(4) yes
P1 . C12 . 1.823(5) yes
P1 . C18 . 1.838(5) yes
P1 . C24 . 1.836(5) yes
P2 . C35 . 1.830(4) yes
P2 . C36 . 1.826(4) yes
P2 . C42 . 1.829(5) yes
P3 . F1 2_565 1.624(4) yes
P3 . F3 2_565 1.589(3) yes
P3 . F2 2_565 1.580(3) yes
P3 . F1 . 1.624(4) yes
P3 . F2 . 1.580(3) yes
P3 . F3 . 1.589(3) yes
P4 . F4 . 1.599(6) yes
P4 . F5 . 1.574(6) yes
P4 . F6 . 1.581(5) yes
P4 . F7 . 1.498(6) yes
P4 . F8 . 1.547(6) yes
P4 . F9 . 1.460(4) yes
O1 . C1 . 1.443(7) yes
O1 . C2 . 1.330(7) yes
O2 . C29 . 1.398(5) yes
O2 . C30 . 1.400(5) yes
N1 . C2 . 1.308(7) yes
N1 . C6 . 1.378(6) yes
N2 . C7 . 1.335(7) yes
N2 . C11 . 1.379(7) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.416(8) yes
C3 . C4 . 1.364(9) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.349(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.393(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.459(8) yes
C7 . C8 . 1.429(8) yes
C8 . C9 . 1.359(10) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.358(10) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.408(8) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.397(6) yes
C12 . C17 . 1.389(7) yes
C13 . C14 . 1.377(7) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.378(9) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.400(8) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.400(7) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.387(6) yes
C18 . C23 . 1.395(6) yes
C19 . C20 . 1.386(6) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.371(7) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.396(7) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.387(6) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.386(7) yes
C24 . C29 . 1.401(6) yes
C25 . C26 . 1.397(7) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.381(7) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.388(7) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.380(7) yes
C28 . H281 . 0.950 no
C30 . C31 . 1.377(6) yes
C30 . C35 . 1.397(6) yes
C31 . C32 . 1.395(7) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.363(8) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.394(7) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.395(6) yes
C34 . H341 . 0.950 no
C36 . C37 . 1.391(7) yes
C36 . C41 . 1.389(7) yes
C37 . C38 . 1.392(7) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.402(9) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.354(9) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.391(7) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C42 . C43 . 1.378(7) yes
C42 . C47 . 1.400(7) yes
C43 . C44 . 1.402(8) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.377(10) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.375(10) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.388(7) yes
C46 . H461 . 0.950 no
C47 . H471 . 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
P1 . Cu1 . P2 . 113.83(5) yes
P1 . Cu1 . N1 . 110.44(11) yes
P2 . Cu1 . N1 . 124.55(12) yes
P1 . Cu1 . N2 . 105.71(12) yes
P2 . Cu1 . N2 . 117.08(11) yes
N1 . Cu1 . N2 . 79.49(17) yes
Cu1 . P1 . C12 . 119.78(15) yes
Cu1 . P1 . C18 . 114.18(15) yes
C12 . P1 . C18 . 102.9(2) yes
Cu1 . P1 . C24 . 111.46(14) yes
C12 . P1 . C24 . 104.2(2) yes
C18 . P1 . C24 . 102.4(2) yes
Cu1 . P2 . C35 . 109.05(14) yes
Cu1 . P2 . C36 . 117.86(15) yes
C35 . P2 . C36 . 104.2(2) yes
Cu1 . P2 . C42 . 118.69(16) yes
C35 . P2 . C42 . 102.2(2) yes
C36 . P2 . C42 . 102.8(2) yes
F1 2_565 P3 . F3 2_565 90.2(2) yes
F1 2_565 P3 . F2 2_565 89.90(18) yes
F3 2_565 P3 . F2 2_565 89.3(2) yes
F1 2_565 P3 . F1 . 179.993 yes
F3 2_565 P3 . F1 . 89.8(2) yes
F2 2_565 P3 . F1 . 90.10(18) yes
F1 2_565 P3 . F2 . 90.10(18) yes
F3 2_565 P3 . F2 . 90.7(2) yes
F2 2_565 P3 . F2 . 179.993 yes
F1 . P3 . F2 . 89.90(18) yes
F1 2_565 P3 . F3 . 89.8(2) yes
F3 2_565 P3 . F3 . 179.993 yes
F2 2_565 P3 . F3 . 90.7(2) yes
F1 . P3 . F3 . 90.2(2) yes
F2 . P3 . F3 . 89.3(2) yes
F4 . P4 . F5 . 87.8(4) yes
F4 . P4 . F6 . 81.7(4) yes
F5 . P4 . F6 . 89.0(3) yes
F4 . P4 . F7 . 177.6(5) yes
F5 . P4 . F7 . 90.8(5) yes
F6 . P4 . F7 . 96.4(4) yes
F4 . P4 . F8 . 90.0(4) yes
F5 . P4 . F8 . 177.5(5) yes
F6 . P4 . F8 . 89.6(3) yes
F7 . P4 . F8 . 91.4(4) yes
F4 . P4 . F9 . 87.2(4) yes
F5 . P4 . F9 . 88.3(3) yes
F6 . P4 . F9 . 168.6(4) yes
F7 . P4 . F9 . 94.7(4) yes
F8 . P4 . F9 . 92.7(3) yes
C1 . O1 . C2 . 118.3(5) yes
C29 . O2 . C30 . 118.7(3) yes
Cu1 . N1 . C2 . 125.9(3) yes
Cu1 . N1 . C6 . 114.1(3) yes
C2 . N1 . C6 . 119.9(4) yes
Cu1 . N2 . C7 . 114.4(4) yes
Cu1 . N2 . C11 . 124.3(4) yes
C7 . N2 . C11 . 121.3(5) yes
O1 . C1 . H11 . 109.6 no
O1 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 109.5 no
O1 . C1 . H13 . 109.3 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
O1 . C2 . N1 . 112.9(4) yes
O1 . C2 . C3 . 124.6(5) yes
N1 . C2 . C3 . 122.5(5) yes
C2 . C3 . C4 . 116.4(6) yes
C2 . C3 . H31 . 121.8 no
C4 . C3 . H31 . 121.9 no
C3 . C4 . C5 . 122.7(5) yes
C3 . C4 . H41 . 118.4 no
C5 . C4 . H41 . 118.9 no
C4 . C5 . C6 . 118.7(5) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . N1 . 119.8(5) yes
C5 . C6 . C7 . 123.9(5) yes
N1 . C6 . C7 . 116.3(4) yes
C6 . C7 . N2 . 115.6(4) yes
C6 . C7 . C8 . 123.8(5) yes
N2 . C7 . C8 . 120.6(5) yes
C7 . C8 . C9 . 117.6(6) yes
C7 . C8 . H81 . 120.9 no
C9 . C8 . H81 . 121.5 no
C8 . C9 . C10 . 122.4(5) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 119.1 no
C9 . C10 . C11 . 119.4(6) yes
C9 . C10 . H101 . 120.5 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . N2 . 118.7(6) yes
C10 . C11 . H111 . 120.8 no
N2 . C11 . H111 . 120.4 no
P1 . C12 . C13 . 123.5(4) yes
P1 . C12 . C17 . 117.6(3) yes
C13 . C12 . C17 . 118.8(4) yes
C12 . C13 . C14 . 121.0(5) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 120.0(5) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.4(5) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.0(5) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.6 no
C16 . C17 . C12 . 120.7(5) yes
C16 . C17 . H171 . 119.5 no
C12 . C17 . H171 . 119.8 no
P1 . C18 . C19 . 123.2(4) yes
P1 . C18 . C23 . 118.4(3) yes
C19 . C18 . C23 . 118.4(4) yes
C18 . C19 . C20 . 120.3(4) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 121.5(4) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C22 . 118.8(4) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 119.9(4) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.1 no
C18 . C23 . C22 . 121.1(4) yes
C18 . C23 . H231 . 119.4 no
C22 . C23 . H231 . 119.5 no
P1 . C24 . C25 . 123.1(4) yes
P1 . C24 . C29 . 119.2(3) yes
C25 . C24 . C29 . 117.5(4) yes
C24 . C25 . C26 . 120.6(4) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 120.8(4) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.4(5) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 119.5(5) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 120.3 no
C24 . C29 . O2 . 120.0(4) yes
C24 . C29 . C28 . 122.2(4) yes
O2 . C29 . C28 . 117.7(4) yes
O2 . C30 . C31 . 121.8(4) yes
O2 . C30 . C35 . 116.0(4) yes
C31 . C30 . C35 . 122.2(4) yes
C30 . C31 . C32 . 118.5(5) yes
C30 . C31 . H311 . 120.6 no
C32 . C31 . H311 . 120.9 no
C31 . C32 . C33 . 120.9(5) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 120.3(5) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.4(5) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 119.9 no
P2 . C35 . C30 . 117.5(3) yes
P2 . C35 . C34 . 124.6(4) yes
C30 . C35 . C34 . 117.7(4) yes
P2 . C36 . C37 . 118.8(4) yes
P2 . C36 . C41 . 122.6(4) yes
C37 . C36 . C41 . 118.4(4) yes
C36 . C37 . C38 . 121.1(5) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 119.4 no
C37 . C38 . C39 . 119.1(5) yes
C37 . C38 . H381 . 120.4 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 119.9(5) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 121.1(5) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.3 no
C40 . C41 . C36 . 120.3(5) yes
C40 . C41 . H411 . 119.9 no
C36 . C41 . H411 . 119.7 no
P2 . C42 . C43 . 120.4(4) yes
P2 . C42 . C47 . 119.4(4) yes
C43 . C42 . C47 . 120.1(4) yes
C42 . C43 . C44 . 120.2(6) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 119.4(6) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 120.4(5) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 119.8 no
C45 . C46 . C47 . 120.9(6) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.5 no
C42 . C47 . C46 . 118.9(5) yes
C42 . C47 . H471 . 120.5 no
C46 . C47 . H471 . 120.6 no
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
C17 . H171 . O1 . 164 0.95 2.59 3.516(8) 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
1 10 1 x .
2 12 1 x .
1 8 1 x .
1 10 2 x .
1 14 1 x .
1 8 0 x .
4 3 2 x .
-1 0 2 x .
1 18 0 x .
-6 1 2 x .
-11 10 5 x .
1 10 3 x .
-10 2 6 x .
2 2 0 x .
0 0 2 x .
1 2 6 x .
1 16 1 x .
-1 6 2 x .
-3 19 4 x .
0 14 1 x .
-2 2 2 x .
-1 2 2 x .
0 2 2 x .
-2 1 2 x .
-2 0 2 x .
-1 4 2 x .
0 10 1 x .
-2 5 2 x .
-1 1 2 x .
2 13 0 x .
2 14 1 x .
####################################################################### 
# 
# 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_ALM019_123K
_database_code_depnum_ccdc_archive 'CCDC 1562410'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-03-03
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm019_123k_0m in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;
#end of refcif 


_cell_length_a                   16.3593(10)
_cell_length_b                   20.1565(12)
_cell_length_c                   26.5917(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8768.5(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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 = C48 H40 Cu1 F6 N2 O2 P3 
# Dc =      1.44 Fooo =   3888.00 Mu =     23.17 M =    947.31
# Found Formula = C48 H40 Cu1 F6 N2 O2 P3 
# Dc =      1.44 FOOO =   3888.00 Mu =     23.17 M =    947.31

_chemical_formula_sum            'C48 H40 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C48 H40 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         947.31


_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    2.317

# Sheldrick geometric approximatio 0.81 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.87
_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            31282
_reflns_number_total             8014
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8014 
# Theoretical number of reflections is about 16288 


_diffrn_reflns_theta_min         3.857
_diffrn_reflns_theta_max         68.936
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_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         -0.54
_refine_diff_density_max         0.71


# 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         7967
_refine_ls_number_restraints     0
_refine_ls_number_parameters     559
_oxford_refine_ls_R_factor_ref   0.0453
_refine_ls_wR_factor_ref         0.0991
_refine_ls_goodness_of_fit_ref   0.9818
_refine_ls_shift/su_max          0.0013964
_refine_ls_shift/su_mean         0.0000881


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7969
_refine_ls_R_factor_all          0.0453
_refine_ls_wR_factor_all         0.0991

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7093
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_gt          0.0964

# 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: 
 2.27 2.90 0.736 
;

# 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 0.616926(18) 0.304742(14) 0.585322(10) 0.0222 1.0000 Uani . . . . . .
P1 P 0.48678(3) 0.34012(2) 0.598151(19) 0.0215 1.0000 Uani . . . . . .
P2 P 0.68752(3) 0.27598(2) 0.653476(18) 0.0197 1.0000 Uani . . . . . .
P3 P 0.64358(4) 0.47148(3) 0.85310(2) 0.0298 1.0000 Uani . . . . . .
F1 F 0.68670(15) 0.45334(12) 0.80252(7) 0.0840 1.0000 Uani . . . . . .
F2 F 0.59824(12) 0.48826(12) 0.90475(7) 0.0730 1.0000 Uani . . . . . .
F3 F 0.70982(9) 0.43024(7) 0.88404(6) 0.0476 1.0000 Uani . . . . . .
F4 F 0.58763(11) 0.40716(8) 0.84874(7) 0.0607 1.0000 Uani . . . . . .
F5 F 0.57645(10) 0.51326(7) 0.82283(7) 0.0567 1.0000 Uani . . . . . .
F6 F 0.69790(11) 0.53575(8) 0.85997(8) 0.0658 1.0000 Uani . . . . . .
O1 O 0.58711(8) 0.38583(7) 0.68399(5) 0.0234 1.0000 Uani . . . . . .
O2 O 0.56622(11) 0.16904(8) 0.54149(6) 0.0391 1.0000 Uani . . . . . .
N1 N 0.62643(11) 0.26209(9) 0.51521(7) 0.0265 1.0000 Uani . . . . . .
N2 N 0.67420(10) 0.38067(9) 0.54625(6) 0.0246 1.0000 Uani . . . . . .
C1 C 0.4410(2) 0.1179(2) 0.51231(14) 0.0799 1.0000 Uani . . . . . .
C2 C 0.5234(2) 0.10691(15) 0.53269(11) 0.0575 1.0000 Uani . . . . . .
C3 C 0.59803(14) 0.20254(11) 0.50221(8) 0.0313 1.0000 Uani . . . . . .
C4 C 0.60247(17) 0.17842(14) 0.45306(10) 0.0431 1.0000 Uani . . . . . .
C5 C 0.63793(19) 0.21820(15) 0.41741(10) 0.0488 1.0000 Uani . . . . . .
C6 C 0.66791(17) 0.28034(14) 0.43030(9) 0.0430 1.0000 Uani . . . . . .
C7 C 0.66074(13) 0.30120(11) 0.47972(8) 0.0283 1.0000 Uani . . . . . .
C8 C 0.68816(13) 0.36765(11) 0.49730(8) 0.0268 1.0000 Uani . . . . . .
C9 C 0.72385(15) 0.41433(12) 0.46576(9) 0.0358 1.0000 Uani . . . . . .
C10 C 0.74311(16) 0.47605(12) 0.48451(9) 0.0391 1.0000 Uani . . . . . .
C11 C 0.72824(14) 0.49002(12) 0.53452(9) 0.0349 1.0000 Uani . . . . . .
C12 C 0.69466(13) 0.44047(11) 0.56424(8) 0.0284 1.0000 Uani . . . . . .
C13 C 0.76874(12) 0.33609(9) 0.66597(7) 0.0223 1.0000 Uani . . . . . .
C14 C 0.82735(13) 0.34577(11) 0.62840(8) 0.0290 1.0000 Uani . . . . . .
C15 C 0.88774(13) 0.39396(12) 0.63432(9) 0.0334 1.0000 Uani . . . . . .
C16 C 0.88861(13) 0.43358(11) 0.67684(9) 0.0328 1.0000 Uani . . . . . .
C17 C 0.83035(13) 0.42434(11) 0.71407(9) 0.0308 1.0000 Uani . . . . . .
C18 C 0.77098(12) 0.37559(10) 0.70878(8) 0.0247 1.0000 Uani . . . . . .
C19 C 0.73634(12) 0.19507(10) 0.66094(7) 0.0227 1.0000 Uani . . . . . .
C20 C 0.80481(13) 0.18554(11) 0.69126(8) 0.0264 1.0000 Uani . . . . . .
C21 C 0.83277(14) 0.12153(11) 0.70110(9) 0.0311 1.0000 Uani . . . . . .
C22 C 0.79172(14) 0.06712(11) 0.68127(9) 0.0323 1.0000 Uani . . . . . .
C23 C 0.72429(14) 0.07669(11) 0.65061(8) 0.0307 1.0000 Uani . . . . . .
C24 C 0.69723(13) 0.14024(10) 0.63972(8) 0.0265 1.0000 Uani . . . . . .
C25 C 0.62225(12) 0.27759(10) 0.70926(7) 0.0217 1.0000 Uani . . . . . .
C26 C 0.61283(13) 0.22416(10) 0.74219(8) 0.0251 1.0000 Uani . . . . . .
C27 C 0.55547(14) 0.22646(11) 0.78059(8) 0.0309 1.0000 Uani . . . . . .
C28 C 0.50582(14) 0.28139(11) 0.78606(9) 0.0320 1.0000 Uani . . . . . .
C29 C 0.51382(13) 0.33526(10) 0.75366(8) 0.0277 1.0000 Uani . . . . . .
C30 C 0.57209(12) 0.33294(10) 0.71637(7) 0.0215 1.0000 Uani . . . . . .
C31 C 0.52382(12) 0.43030(10) 0.67358(8) 0.0240 1.0000 Uani . . . . . .
C32 C 0.51480(13) 0.48593(10) 0.70373(8) 0.0282 1.0000 Uani . . . . . .
C33 C 0.45393(14) 0.53132(10) 0.69196(9) 0.0321 1.0000 Uani . . . . . .
C34 C 0.40434(14) 0.52129(11) 0.65064(9) 0.0337 1.0000 Uani . . . . . .
C35 C 0.41420(13) 0.46583(10) 0.62062(8) 0.0291 1.0000 Uani . . . . . .
C36 C 0.47436(12) 0.41851(10) 0.63197(8) 0.0237 1.0000 Uani . . . . . .
C37 C 0.41744(13) 0.28601(10) 0.63255(7) 0.0242 1.0000 Uani . . . . . .
C38 C 0.34328(14) 0.30781(11) 0.65269(8) 0.0287 1.0000 Uani . . . . . .
C39 C 0.29151(14) 0.26311(12) 0.67660(8) 0.0334 1.0000 Uani . . . . . .
C40 C 0.31291(16) 0.19695(12) 0.68012(9) 0.0367 1.0000 Uani . . . . . .
C41 C 0.38684(16) 0.17511(12) 0.66135(10) 0.0397 1.0000 Uani . . . . . .
C42 C 0.43909(14) 0.21958(11) 0.63770(9) 0.0313 1.0000 Uani . . . . . .
C43 C 0.43621(13) 0.35354(11) 0.53772(8) 0.0258 1.0000 Uani . . . . . .
C44 C 0.37015(14) 0.31570(12) 0.52194(9) 0.0320 1.0000 Uani . . . . . .
C45 C 0.34247(16) 0.31981(13) 0.47239(9) 0.0391 1.0000 Uani . . . . . .
C46 C 0.38056(15) 0.36172(13) 0.43878(9) 0.0384 1.0000 Uani . . . . . .
C47 C 0.44560(15) 0.40084(13) 0.45450(9) 0.0367 1.0000 Uani . . . . . .
C48 C 0.47318(13) 0.39687(11) 0.50364(9) 0.0315 1.0000 Uani . . . . . .
H11 H 0.4140 0.0769 0.5064 0.0959 1.0000 Uiso R . . . . .
H12 H 0.4106 0.1433 0.5359 0.0959 1.0000 Uiso R . . . . .
H13 H 0.4453 0.1418 0.4816 0.0959 1.0000 Uiso R . . . . .
H21 H 0.5192 0.0831 0.5634 0.0720 1.0000 Uiso R . . . . .
H22 H 0.5539 0.0816 0.5091 0.0720 1.0000 Uiso R . . . . .
H41 H 0.5816 0.1358 0.4448 0.0501 1.0000 Uiso R . . . . .
H51 H 0.6425 0.2030 0.3837 0.0600 1.0000 Uiso R . . . . .
H61 H 0.6928 0.3082 0.4059 0.0518 1.0000 Uiso R . . . . .
H91 H 0.7346 0.4036 0.4316 0.0435 1.0000 Uiso R . . . . .
H101 H 0.7659 0.5089 0.4631 0.0476 1.0000 Uiso R . . . . .
H111 H 0.7415 0.5322 0.5483 0.0408 1.0000 Uiso R . . . . .
H121 H 0.6857 0.4493 0.5989 0.0351 1.0000 Uiso R . . . . .
H141 H 0.8259 0.3191 0.5989 0.0350 1.0000 Uiso R . . . . .
H151 H 0.9281 0.3998 0.6090 0.0405 1.0000 Uiso R . . . . .
H161 H 0.9293 0.4668 0.6806 0.0396 1.0000 Uiso R . . . . .
H171 H 0.8310 0.4515 0.7433 0.0371 1.0000 Uiso R . . . . .
H181 H 0.7314 0.3691 0.7345 0.0288 1.0000 Uiso R . . . . .
H201 H 0.8324 0.2228 0.7051 0.0315 1.0000 Uiso R . . . . .
H211 H 0.8799 0.1153 0.7214 0.0384 1.0000 Uiso R . . . . .
H221 H 0.8101 0.0235 0.6888 0.0391 1.0000 Uiso R . . . . .
H231 H 0.6963 0.0395 0.6370 0.0380 1.0000 Uiso R . . . . .
H241 H 0.6523 0.1470 0.6177 0.0320 1.0000 Uiso R . . . . .
H261 H 0.6463 0.1860 0.7381 0.0301 1.0000 Uiso R . . . . .
H271 H 0.5498 0.1899 0.8029 0.0367 1.0000 Uiso R . . . . .
H281 H 0.4666 0.2827 0.8124 0.0370 1.0000 Uiso R . . . . .
H291 H 0.4794 0.3730 0.7570 0.0339 1.0000 Uiso R . . . . .
H321 H 0.5497 0.4929 0.7318 0.0349 1.0000 Uiso R . . . . .
H331 H 0.4460 0.5693 0.7125 0.0385 1.0000 Uiso R . . . . .
H341 H 0.3637 0.5532 0.6425 0.0406 1.0000 Uiso R . . . . .
H351 H 0.3796 0.4591 0.5924 0.0339 1.0000 Uiso R . . . . .
H381 H 0.3287 0.3533 0.6500 0.0353 1.0000 Uiso R . . . . .
H391 H 0.2417 0.2785 0.6908 0.0411 1.0000 Uiso R . . . . .
H401 H 0.2764 0.1663 0.6954 0.0433 1.0000 Uiso R . . . . .
H411 H 0.4022 0.1299 0.6646 0.0474 1.0000 Uiso R . . . . .
H421 H 0.4902 0.2048 0.6249 0.0379 1.0000 Uiso R . . . . .
H441 H 0.3437 0.2869 0.5451 0.0389 1.0000 Uiso R . . . . .
H451 H 0.2975 0.2936 0.4615 0.0440 1.0000 Uiso R . . . . .
H461 H 0.3625 0.3638 0.4049 0.0451 1.0000 Uiso R . . . . .
H471 H 0.4707 0.4307 0.4316 0.0450 1.0000 Uiso R . . . . .
H481 H 0.5180 0.4233 0.5144 0.0381 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.055455(7)
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 . P1 . 2.2712(6) yes
Cu1 . P2 . 2.2259(6) yes
Cu1 . N1 . 2.0589(18) yes
Cu1 . N2 . 2.0737(17) yes
P1 . C36 . 1.829(2) yes
P1 . C37 . 1.820(2) yes
P1 . C43 . 1.828(2) yes
P2 . C13 . 1.829(2) yes
P2 . C19 . 1.827(2) yes
P2 . C25 . 1.828(2) yes
P3 . F1 . 1.5621(19) yes
P3 . F2 . 1.5973(18) yes
P3 . F3 . 1.5944(15) yes
P3 . F4 . 1.5912(16) yes
P3 . F5 . 1.6010(16) yes
P3 . F6 . 1.5815(16) yes
O1 . C30 . 1.392(2) yes
O1 . C31 . 1.397(2) yes
O2 . C2 . 1.454(3) yes
O2 . C3 . 1.348(3) yes
N1 . C3 . 1.333(3) yes
N1 . C7 . 1.352(3) yes
N2 . C8 . 1.347(3) yes
N2 . C12 . 1.339(3) yes
C1 . C2 . 1.470(5) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.397(3) yes
C4 . C5 . 1.370(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.388(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.385(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.488(3) yes
C8 . C9 . 1.389(3) yes
C9 . C10 . 1.377(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.381(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.387(3) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.398(3) yes
C13 . C18 . 1.390(3) yes
C14 . C15 . 1.394(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.384(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.387(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.389(3) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.393(3) yes
C19 . C24 . 1.396(3) yes
C20 . C21 . 1.394(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(3) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.385(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.397(3) yes
C25 . C30 . 1.398(3) yes
C26 . C27 . 1.387(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.381(3) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.392(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.376(3) yes
C29 . H291 . 0.950 no
C31 . C32 . 1.386(3) yes
C31 . C36 . 1.391(3) yes
C32 . C33 . 1.388(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.381(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.383(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.403(3) yes
C35 . H351 . 0.950 no
C37 . C38 . 1.397(3) yes
C37 . C42 . 1.392(3) yes
C38 . C39 . 1.391(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.382(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.380(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.389(3) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.388(3) yes
C43 . C48 . 1.396(3) yes
C44 . C45 . 1.396(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.379(4) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.389(4) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.385(3) yes
C47 . H471 . 0.950 no
C48 . H481 . 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
P1 . Cu1 . P2 . 116.48(2) yes
P1 . Cu1 . N1 . 109.75(5) yes
P2 . Cu1 . N1 . 126.11(5) yes
P1 . Cu1 . N2 . 105.49(5) yes
P2 . Cu1 . N2 . 111.46(5) yes
N1 . Cu1 . N2 . 79.65(7) yes
Cu1 . P1 . C36 . 116.69(7) yes
Cu1 . P1 . C37 . 118.14(7) yes
C36 . P1 . C37 . 101.62(9) yes
Cu1 . P1 . C43 . 109.80(7) yes
C36 . P1 . C43 . 104.73(10) yes
C37 . P1 . C43 . 104.38(9) yes
Cu1 . P2 . C13 . 110.63(6) yes
Cu1 . P2 . C19 . 123.22(7) yes
C13 . P2 . C19 . 104.72(9) yes
Cu1 . P2 . C25 . 110.67(7) yes
C13 . P2 . C25 . 105.37(9) yes
C19 . P2 . C25 . 100.55(9) yes
F1 . P3 . F2 . 178.52(13) yes
F1 . P3 . F3 . 90.88(12) yes
F2 . P3 . F3 . 88.98(10) yes
F1 . P3 . F4 . 90.36(12) yes
F2 . P3 . F4 . 88.16(12) yes
F3 . P3 . F4 . 90.22(8) yes
F1 . P3 . F5 . 90.00(12) yes
F2 . P3 . F5 . 90.13(11) yes
F3 . P3 . F5 . 179.11(10) yes
F4 . P3 . F5 . 89.85(8) yes
F1 . P3 . F6 . 92.16(13) yes
F2 . P3 . F6 . 89.32(12) yes
F3 . P3 . F6 . 89.16(9) yes
F4 . P3 . F6 . 177.42(12) yes
F5 . P3 . F6 . 90.73(9) yes
C30 . O1 . C31 . 118.88(15) yes
C2 . O2 . C3 . 119.52(19) yes
Cu1 . N1 . C3 . 125.78(15) yes
Cu1 . N1 . C7 . 114.84(14) yes
C3 . N1 . C7 . 119.27(19) yes
Cu1 . N2 . C8 . 114.64(14) yes
Cu1 . N2 . C12 . 126.73(15) yes
C8 . N2 . C12 . 118.57(19) yes
C2 . C1 . H11 . 110.9 no
C2 . C1 . H12 . 108.6 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.0 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . O2 . 111.8(3) yes
C1 . C2 . H21 . 109.0 no
O2 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 108.6 no
O2 . C2 . H22 . 108.5 no
H21 . C2 . H22 . 109.5 no
O2 . C3 . N1 . 112.63(19) yes
O2 . C3 . C4 . 124.8(2) yes
N1 . C3 . C4 . 122.6(2) yes
C3 . C4 . C5 . 117.8(2) yes
C3 . C4 . H41 . 120.9 no
C5 . C4 . H41 . 121.4 no
C4 . C5 . C6 . 120.4(2) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 118.6(2) yes
C5 . C6 . H61 . 121.1 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . N1 . 121.4(2) yes
C6 . C7 . C8 . 123.1(2) yes
N1 . C7 . C8 . 115.52(18) yes
C7 . C8 . N2 . 115.33(19) yes
C7 . C8 . C9 . 123.1(2) yes
N2 . C8 . C9 . 121.5(2) yes
C8 . C9 . C10 . 119.3(2) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.7 no
C9 . C10 . C11 . 119.5(2) yes
C9 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 120.3 no
C10 . C11 . C12 . 118.1(2) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 120.9 no
C11 . C12 . N2 . 122.9(2) yes
C11 . C12 . H121 . 118.7 no
N2 . C12 . H121 . 118.4 no
P2 . C13 . C14 . 117.44(16) yes
P2 . C13 . C18 . 123.21(15) yes
C14 . C13 . C18 . 119.16(19) yes
C13 . C14 . C15 . 120.2(2) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 120.1(2) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 119.9(2) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.2(2) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 119.9 no
C13 . C18 . C17 . 120.5(2) yes
C13 . C18 . H181 . 119.5 no
C17 . C18 . H181 . 120.0 no
P2 . C19 . C20 . 122.51(16) yes
P2 . C19 . C24 . 117.54(15) yes
C20 . C19 . C24 . 119.55(19) yes
C19 . C20 . C21 . 120.0(2) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.0(2) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 119.9(2) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 120.4(2) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.8 no
C19 . C24 . C23 . 120.1(2) yes
C19 . C24 . H241 . 119.4 no
C23 . C24 . H241 . 120.5 no
P2 . C25 . C26 . 124.03(15) yes
P2 . C25 . C30 . 117.84(15) yes
C26 . C25 . C30 . 117.76(18) yes
C25 . C26 . C27 . 120.69(19) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.1(2) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.3(2) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 118.97(19) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 120.3 no
C25 . C30 . O1 . 115.07(17) yes
C25 . C30 . C29 . 122.10(19) yes
O1 . C30 . C29 . 122.80(18) yes
O1 . C31 . C32 . 118.90(19) yes
O1 . C31 . C36 . 118.61(18) yes
C32 . C31 . C36 . 122.43(19) yes
C31 . C32 . C33 . 118.6(2) yes
C31 . C32 . H321 . 120.6 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.6(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.5(2) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.4 no
P1 . C36 . C35 . 124.00(16) yes
P1 . C36 . C31 . 118.29(15) yes
C35 . C36 . C31 . 117.57(19) yes
P1 . C37 . C38 . 123.05(16) yes
P1 . C37 . C42 . 117.87(17) yes
C38 . C37 . C42 . 119.1(2) yes
C37 . C38 . C39 . 120.0(2) yes
C37 . C38 . H381 . 119.5 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 120.1(2) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.4 no
C39 . C40 . C41 . 120.3(2) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C42 . 119.8(2) yes
C40 . C41 . H411 . 120.4 no
C42 . C41 . H411 . 119.8 no
C37 . C42 . C41 . 120.6(2) yes
C37 . C42 . H421 . 119.3 no
C41 . C42 . H421 . 120.1 no
P1 . C43 . C44 . 122.49(17) yes
P1 . C43 . C48 . 117.85(16) yes
C44 . C43 . C48 . 119.0(2) yes
C43 . C44 . C45 . 120.4(2) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.1(2) yes
C44 . C45 . H451 . 120.3 no
C46 . C45 . H451 . 119.6 no
C45 . C46 . C47 . 120.0(2) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C48 . 120.1(2) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 120.1 no
C43 . C48 . C47 . 120.5(2) yes
C43 . C48 . H481 . 119.3 no
C47 . C48 . H481 . 120.2 no
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
C24 . H241 . O2 . 164 0.95 2.51 3.428(3) 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
0 2 19 x .
2 1 15 x .
0 0 20 x .
0 0 12 x .
1 1 20 x .
0 0 16 x .
7 5 5 x .
5 6 3 x .
8 5 7 x .
11 3 5 x .
####################################################################### 
# 
# 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_ALM020R_123K
_database_code_depnum_ccdc_archive 'CCDC 1562411'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'ALM020R_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 


_cell_length_a                   10.8766(6)
_cell_length_b                   15.2866(9)
_cell_length_c                   18.4018(10)
_cell_angle_alpha                106.817(4)
_cell_angle_beta                 102.402(3)
_cell_angle_gamma                107.943(4)
_cell_volume                     2626.6(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
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'
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            2

# Given Formula = C50 H40 Cl2 Cu1 F6 N2 O2 P3 
# Dc =      1.32 Fooo =   1064.00 Mu =     28.98 M =   1042.24
# Found Formula = C51.50 H46 Cl1 Cu1 F6 N2 O2.50 P3 
# Dc =      1.31 FOOO =   1068.00 Mu =     24.45 M =   1038.85

_chemical_formula_sum            'C51.50 H46 Cl1 Cu1 F6 N2 O2.50 P3'
_chemical_formula_moiety         'C51.50 H46 Cl1 Cu1 F6 N2 O2.50 P3'
_chemical_formula_weight         1038.85


_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    2.445

# Sheldrick geometric approximatio 0.86 0.91 
_exptl_absorpt_correction_type   none
_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            34275
_reflns_number_total             9596
_diffrn_reflns_av_R_equivalents  0.052
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9596 
# Theoretical number of reflections is about 20070 


_diffrn_reflns_theta_min         4.423
_diffrn_reflns_theta_max         70.376
_diffrn_measured_fraction_theta_max 0.955

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_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         -1.20
_refine_diff_density_max         1.60


# 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         9546
_refine_ls_number_restraints     0
_refine_ls_number_parameters     622
_oxford_refine_ls_R_factor_ref   0.1131
_refine_ls_wR_factor_ref         0.2367
_refine_ls_goodness_of_fit_ref   1.1211
_refine_ls_shift/su_max          0.0001917
_refine_ls_shift/su_mean         0.0000119


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9546
_refine_ls_R_factor_all          0.1131
_refine_ls_wR_factor_all         0.2367

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6647
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_gt          0.2180

# 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: 
 7.36 10.0 2.88 
;

# 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 0.35746(6) 0.33254(4) 0.16381(4) 0.0374 1.0000 Uani . . . . . .
P1 P 0.13578(10) 0.28690(7) 0.09727(6) 0.0321 1.0000 Uani . . . . . .
P2 P 0.41644(10) 0.40329(7) 0.29864(6) 0.0354 1.0000 Uani . . . . . .
P3 P -0.48971(13) 0.18714(12) -0.16301(9) 0.0579 1.0000 Uani . . . . . .
F1 F -0.3808(4) 0.1642(4) -0.1072(2) 0.0937 1.0000 Uani . . . . . .
F2 F -0.6041(4) 0.2038(4) -0.2205(3) 0.0912 1.0000 Uani . . . . . .
F3 F -0.5627(3) 0.2040(3) -0.0967(2) 0.0751 1.0000 Uani . . . . . .
F4 F -0.5857(4) 0.0700(3) -0.2024(3) 0.0886 1.0000 Uani . . . . . .
F5 F -0.3958(5) 0.2984(4) -0.1255(3) 0.1107 1.0000 Uani . . . . . .
F6 F -0.4183(3) 0.1692(3) -0.2301(2) 0.0700 1.0000 Uani . . . . . .
N1 N 0.4540(4) 0.2421(3) 0.1286(2) 0.0479 1.0000 Uani . . . . . .
N2 N 0.4925(4) 0.4186(3) 0.1215(2) 0.0485 1.0000 Uani . . . . . .
O1 O 0.1338(3) 0.2721(2) 0.24994(17) 0.0363 1.0000 Uani . . . . . .
O2 O 0.3188(4) 0.1255(3) 0.1592(2) 0.0584 1.0000 Uani . . . . . .
O3 O 0.6544(12) 0.1249(8) 0.4401(6) 0.0884 0.5000 Uani . . . . . .
C1 C 0.3719(9) 0.0534(5) 0.2577(4) 0.0788 1.0000 Uani . . . . . .
C2 C 0.2836(8) 0.0378(4) 0.1776(4) 0.0729 1.0000 Uani . . . . . .
C3 C 0.4244(5) 0.1556(4) 0.1354(3) 0.0527 1.0000 Uani . . . . . .
C4 C 0.5077(6) 0.0993(4) 0.1174(4) 0.0631 1.0000 Uani . . . . . .
C5 C 0.6093(7) 0.1358(5) 0.0912(4) 0.0727 1.0000 Uani . . . . . .
C6 C 0.6394(6) 0.2280(5) 0.0830(4) 0.0647 1.0000 Uani . . . . . .
C7 C 0.5566(4) 0.2789(3) 0.1012(3) 0.0418 1.0000 Uani . . . . . .
C8 C 0.5769(5) 0.3774(4) 0.0972(3) 0.0513 1.0000 Uani . . . . . .
C9 C 0.6762(5) 0.4289(4) 0.0696(3) 0.0569 1.0000 Uani . . . . . .
C10 C 0.6897(6) 0.5180(5) 0.0697(4) 0.0645 1.0000 Uani . . . . . .
C11 C 0.6034(6) 0.5600(4) 0.0933(3) 0.0600 1.0000 Uani . . . . . .
C12 C 0.5052(5) 0.5048(3) 0.1201(3) 0.0422 1.0000 Uani . . . . . .
C13 C 0.0780(4) 0.3881(3) 0.1291(3) 0.0372 1.0000 Uani . . . . . .
C14 C 0.0046(5) 0.3974(4) 0.1817(3) 0.0457 1.0000 Uani . . . . . .
C15 C -0.0222(6) 0.4817(4) 0.2083(3) 0.0555 1.0000 Uani . . . . . .
C16 C 0.0248(5) 0.5580(3) 0.1826(3) 0.0514 1.0000 Uani . . . . . .
C17 C 0.0955(5) 0.5497(3) 0.1296(3) 0.0498 1.0000 Uani . . . . . .
C18 C 0.1244(5) 0.4666(3) 0.1032(3) 0.0458 1.0000 Uani . . . . . .
C19 C 0.0808(4) 0.2511(3) -0.0116(2) 0.0327 1.0000 Uani . . . . . .
C20 C -0.0479(4) 0.2416(3) -0.0557(3) 0.0386 1.0000 Uani . . . . . .
C21 C -0.0850(4) 0.2147(3) -0.1382(3) 0.0388 1.0000 Uani . . . . . .
C22 C 0.0088(5) 0.2015(3) -0.1772(3) 0.0415 1.0000 Uani . . . . . .
C23 C 0.1360(5) 0.2116(3) -0.1344(3) 0.0407 1.0000 Uani . . . . . .
C24 C 0.1740(4) 0.2364(3) -0.0513(2) 0.0343 1.0000 Uani . . . . . .
C25 C 0.0199(4) 0.1820(3) 0.1108(2) 0.0345 1.0000 Uani . . . . . .
C26 C -0.0740(4) 0.0927(3) 0.0478(3) 0.0377 1.0000 Uani . . . . . .
C27 C -0.1462(5) 0.0124(3) 0.0650(3) 0.0431 1.0000 Uani . . . . . .
C28 C -0.1310(5) 0.0201(3) 0.1425(3) 0.0440 1.0000 Uani . . . . . .
C29 C -0.0378(4) 0.1078(3) 0.2078(3) 0.0393 1.0000 Uani . . . . . .
C30 C 0.0371(4) 0.1857(3) 0.1889(2) 0.0349 1.0000 Uani . . . . . .
C31 C -0.0121(4) 0.1252(3) 0.2960(3) 0.0419 1.0000 Uani . . . . . .
C32 C -0.0584(5) 0.0270(4) 0.3107(3) 0.0524 1.0000 Uani . . . . . .
C33 C -0.0903(5) 0.1874(4) 0.3291(3) 0.0525 1.0000 Uani . . . . . .
C34 C 0.1417(4) 0.1864(3) 0.3397(2) 0.0391 1.0000 Uani . . . . . .
C35 C 0.2219(5) 0.1768(3) 0.4050(3) 0.0451 1.0000 Uani . . . . . .
C36 C 0.3618(5) 0.2380(4) 0.4423(3) 0.0454 1.0000 Uani . . . . . .
C37 C 0.4235(5) 0.3100(3) 0.4133(3) 0.0418 1.0000 Uani . . . . . .
C38 C 0.3475(4) 0.3211(3) 0.3478(2) 0.0361 1.0000 Uani . . . . . .
C39 C 0.2075(4) 0.2584(3) 0.3141(2) 0.0371 1.0000 Uani . . . . . .
C40 C 0.6007(4) 0.4569(3) 0.3552(3) 0.0396 1.0000 Uani . . . . . .
C41 C 0.6797(5) 0.4074(4) 0.3300(3) 0.0491 1.0000 Uani . . . . . .
C42 C 0.8202(5) 0.4451(5) 0.3722(4) 0.0587 1.0000 Uani . . . . . .
C43 C 0.8813(5) 0.5341(4) 0.4369(3) 0.0562 1.0000 Uani . . . . . .
C44 C 0.8041(5) 0.5854(4) 0.4600(4) 0.0601 1.0000 Uani . . . . . .
C45 C 0.6640(5) 0.5479(4) 0.4203(3) 0.0498 1.0000 Uani . . . . . .
C46 C 0.3637(4) 0.5057(3) 0.3348(3) 0.0410 1.0000 Uani . . . . . .
C47 C 0.3931(6) 0.5809(4) 0.3041(3) 0.0532 1.0000 Uani . . . . . .
C48 C 0.3588(7) 0.6606(4) 0.3291(4) 0.0653 1.0000 Uani . . . . . .
C49 C 0.2968(6) 0.6696(4) 0.3866(4) 0.0633 1.0000 Uani . . . . . .
C50 C 0.2978(5) 0.5144(4) 0.3909(3) 0.0470 1.0000 Uani . . . . . .
C51 C 0.2623(5) 0.5949(4) 0.4162(3) 0.0557 1.0000 Uani . . . . . .
C52 C 0.7928(19) 0.7591(12) 0.3635(9) 0.0855 0.5000 Uani . . . . . .
Cl1 Cl 0.8114(5) 0.6670(3) 0.2974(2) 0.0912 0.5000 Uani . . . . . .
Cl2 Cl 0.9350(5) 0.8564(3) 0.4305(2) 0.1094 0.5000 Uani . . . . . .
H11 H 0.3442 -0.0066 0.2670 0.0951 1.0000 Uiso R . . . . .
H12 H 0.4644 0.0727 0.2591 0.0951 1.0000 Uiso R . . . . .
H13 H 0.3640 0.1043 0.2982 0.0951 1.0000 Uiso R . . . . .
H21 H 0.2917 -0.0136 0.1376 0.0853 1.0000 Uiso R . . . . .
H22 H 0.1913 0.0180 0.1768 0.0853 1.0000 Uiso R . . . . .
H41 H 0.4900 0.0376 0.1238 0.0747 1.0000 Uiso R . . . . .
H51 H 0.6629 0.0989 0.0778 0.0853 1.0000 Uiso R . . . . .
H61 H 0.7134 0.2544 0.0655 0.0771 1.0000 Uiso R . . . . .
H91 H 0.7338 0.3992 0.0502 0.0673 1.0000 Uiso R . . . . .
H101 H 0.7599 0.5533 0.0533 0.0765 1.0000 Uiso R . . . . .
H111 H 0.6090 0.6226 0.0917 0.0720 1.0000 Uiso R . . . . .
H121 H 0.4455 0.5331 0.1382 0.0502 1.0000 Uiso R . . . . .
H141 H -0.0283 0.3449 0.1994 0.0546 1.0000 Uiso R . . . . .
H151 H -0.0723 0.4872 0.2446 0.0659 1.0000 Uiso R . . . . .
H161 H 0.0070 0.6160 0.2013 0.0619 1.0000 Uiso R . . . . .
H171 H 0.1255 0.6020 0.1112 0.0592 1.0000 Uiso R . . . . .
H181 H 0.1758 0.4625 0.0676 0.0550 1.0000 Uiso R . . . . .
H201 H -0.1100 0.2535 -0.0287 0.0462 1.0000 Uiso R . . . . .
H211 H -0.1738 0.2056 -0.1683 0.0455 1.0000 Uiso R . . . . .
H221 H -0.0154 0.1851 -0.2336 0.0492 1.0000 Uiso R . . . . .
H231 H 0.1987 0.2020 -0.1616 0.0484 1.0000 Uiso R . . . . .
H241 H 0.2619 0.2431 -0.0220 0.0404 1.0000 Uiso R . . . . .
H261 H -0.0885 0.0866 -0.0066 0.0452 1.0000 Uiso R . . . . .
H271 H -0.2067 -0.0488 0.0220 0.0522 1.0000 Uiso R . . . . .
H281 H -0.1845 -0.0344 0.1525 0.0520 1.0000 Uiso R . . . . .
H321 H -0.0402 0.0420 0.3667 0.0632 1.0000 Uiso R . . . . .
H322 H -0.1539 -0.0102 0.2828 0.0632 1.0000 Uiso R . . . . .
H323 H -0.0092 -0.0110 0.2914 0.0632 1.0000 Uiso R . . . . .
H331 H -0.0748 0.1985 0.3844 0.0625 1.0000 Uiso R . . . . .
H332 H -0.0585 0.2495 0.3234 0.0625 1.0000 Uiso R . . . . .
H333 H -0.1856 0.1524 0.2999 0.0625 1.0000 Uiso R . . . . .
H351 H 0.1807 0.1280 0.4244 0.0534 1.0000 Uiso R . . . . .
H361 H 0.4148 0.2310 0.4869 0.0543 1.0000 Uiso R . . . . .
H371 H 0.5183 0.3515 0.4388 0.0493 1.0000 Uiso R . . . . .
H411 H 0.6389 0.3474 0.2836 0.0577 1.0000 Uiso R . . . . .
H421 H 0.8735 0.4093 0.3557 0.0700 1.0000 Uiso R . . . . .
H431 H 0.9765 0.5595 0.4659 0.0669 1.0000 Uiso R . . . . .
H441 H 0.8472 0.6481 0.5039 0.0719 1.0000 Uiso R . . . . .
H451 H 0.6114 0.5840 0.4374 0.0589 1.0000 Uiso R . . . . .
H471 H 0.4373 0.5758 0.2647 0.0634 1.0000 Uiso R . . . . .
H481 H 0.3782 0.7098 0.3066 0.0773 1.0000 Uiso R . . . . .
H491 H 0.2781 0.7271 0.4066 0.0741 1.0000 Uiso R . . . . .
H501 H 0.2768 0.4645 0.4127 0.0554 1.0000 Uiso R . . . . .
H511 H 0.2139 0.5987 0.4535 0.0659 1.0000 Uiso R . . . . .
H521 H 0.7418 0.7848 0.3331 0.1091 0.5000 Uiso R . . . . .
H522 H 0.7415 0.7311 0.3929 0.1091 0.5000 Uiso R . . . . .
H3 H 0.6396 0.0838 0.3900 0.1024 0.5000 Uiso R . . . . .
H30 H 0.7371 0.1288 0.4665 0.1024 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11733(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 . P1 . 2.2363(11) yes
Cu1 . P2 . 2.2524(12) yes
Cu1 . N1 . 2.026(4) yes
Cu1 . N2 . 2.094(4) yes
P1 . C13 . 1.835(4) yes
P1 . C19 . 1.822(4) yes
P1 . C25 . 1.828(4) yes
P2 . C38 . 1.824(4) yes
P2 . C40 . 1.836(4) yes
P2 . C46 . 1.828(4) yes
P3 . F1 . 1.589(4) yes
P3 . F2 . 1.587(4) yes
P3 . F3 . 1.596(3) yes
P3 . F4 . 1.611(5) yes
P3 . F5 . 1.537(5) yes
P3 . F6 . 1.597(3) yes
N1 . C3 . 1.311(7) yes
N1 . C7 . 1.355(6) yes
N2 . C8 . 1.345(7) yes
N2 . C12 . 1.290(6) yes
O1 . C30 . 1.376(5) yes
O1 . C39 . 1.387(5) yes
O2 . C2 . 1.435(7) yes
O2 . C3 . 1.316(6) yes
O3 . H3 . 0.900 no
O3 . H30 . 0.900 no
C1 . C2 . 1.483(10) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.454(8) yes
C4 . C5 . 1.330(10) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.404(9) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.392(7) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.479(7) yes
C8 . C9 . 1.410(7) yes
C9 . C10 . 1.325(8) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.366(9) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.417(7) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.384(6) yes
C13 . C18 . 1.408(6) yes
C14 . C15 . 1.383(7) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.379(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.367(7) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.379(7) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.399(6) yes
C19 . C24 . 1.406(5) yes
C20 . C21 . 1.382(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.398(6) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.373(7) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.396(6) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.402(6) yes
C25 . C30 . 1.391(6) yes
C26 . C27 . 1.401(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.366(7) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.405(7) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.403(6) yes
C29 . C31 . 1.513(6) yes
C31 . C32 . 1.552(6) yes
C31 . C33 . 1.544(7) yes
C31 . C34 . 1.530(6) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . C35 . 1.398(6) yes
C34 . C39 . 1.380(6) yes
C35 . C36 . 1.402(7) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.409(6) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.393(6) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.405(6) yes
C40 . C41 . 1.376(7) yes
C40 . C45 . 1.391(7) yes
C41 . C42 . 1.400(7) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.369(9) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.367(8) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.388(7) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.402(6) yes
C46 . C50 . 1.376(6) yes
C47 . C48 . 1.367(8) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.369(9) yes
C48 . H481 . 0.950 no
C49 . C51 . 1.389(8) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.385(7) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . Cl1 . 1.672(16) yes
C52 . Cl2 . 1.681(18) yes
C52 . H521 . 0.950 no
C52 . H522 . 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
P1 . Cu1 . P2 . 114.15(4) yes
P1 . Cu1 . N1 . 119.87(12) yes
P2 . Cu1 . N1 . 112.97(11) yes
P1 . Cu1 . N2 . 114.22(12) yes
P2 . Cu1 . N2 . 111.02(12) yes
N1 . Cu1 . N2 . 79.91(17) yes
Cu1 . P1 . C13 . 111.99(14) yes
Cu1 . P1 . C19 . 118.58(12) yes
C13 . P1 . C19 . 101.61(18) yes
Cu1 . P1 . C25 . 114.13(13) yes
C13 . P1 . C25 . 105.56(18) yes
C19 . P1 . C25 . 103.44(18) yes
Cu1 . P2 . C38 . 115.94(13) yes
Cu1 . P2 . C40 . 115.81(14) yes
C38 . P2 . C40 . 101.7(2) yes
Cu1 . P2 . C46 . 114.99(15) yes
C38 . P2 . C46 . 102.94(19) yes
C40 . P2 . C46 . 103.53(19) yes
F1 . P3 . F2 . 176.8(3) yes
F1 . P3 . F3 . 91.03(19) yes
F2 . P3 . F3 . 88.7(2) yes
F1 . P3 . F4 . 88.6(3) yes
F2 . P3 . F4 . 88.2(3) yes
F3 . P3 . F4 . 90.8(2) yes
F1 . P3 . F5 . 90.6(3) yes
F2 . P3 . F5 . 92.5(3) yes
F3 . P3 . F5 . 90.0(3) yes
F4 . P3 . F5 . 178.9(3) yes
F1 . P3 . F6 . 89.26(19) yes
F2 . P3 . F6 . 91.0(2) yes
F3 . P3 . F6 . 179.3(2) yes
F4 . P3 . F6 . 88.6(2) yes
F5 . P3 . F6 . 90.6(2) yes
Cu1 . N1 . C3 . 122.6(4) yes
Cu1 . N1 . C7 . 115.6(3) yes
C3 . N1 . C7 . 121.7(4) yes
Cu1 . N2 . C8 . 113.1(3) yes
Cu1 . N2 . C12 . 127.4(3) yes
C8 . N2 . C12 . 119.4(4) yes
C30 . O1 . C39 . 114.5(3) yes
C2 . O2 . C3 . 122.4(5) yes
H3 . O3 . H30 . 101.0 no
C2 . C1 . H11 . 109.8 no
C2 . C1 . H12 . 109.1 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . O2 . 113.1(6) yes
C1 . C2 . H21 . 108.7 no
O2 . C2 . H21 . 108.7 no
C1 . C2 . H22 . 108.3 no
O2 . C2 . H22 . 108.5 no
H21 . C2 . H22 . 109.5 no
O2 . C3 . N1 . 116.3(5) yes
O2 . C3 . C4 . 123.9(5) yes
N1 . C3 . C4 . 119.8(5) yes
C3 . C4 . C5 . 118.5(5) yes
C3 . C4 . H41 . 121.0 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 121.5(5) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C7 . 117.7(5) yes
C5 . C6 . H61 . 121.1 no
C7 . C6 . H61 . 121.2 no
C6 . C7 . N1 . 120.7(5) yes
C6 . C7 . C8 . 124.1(5) yes
N1 . C7 . C8 . 115.0(4) yes
C7 . C8 . N2 . 116.2(4) yes
C7 . C8 . C9 . 124.6(5) yes
N2 . C8 . C9 . 119.1(5) yes
C8 . C9 . C10 . 120.8(5) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.4 no
C9 . C10 . C11 . 120.4(5) yes
C9 . C10 . H101 . 119.9 no
C11 . C10 . H101 . 119.6 no
C10 . C11 . C12 . 116.3(5) yes
C10 . C11 . H111 . 121.7 no
C12 . C11 . H111 . 122.1 no
C11 . C12 . N2 . 123.9(5) yes
C11 . C12 . H121 . 117.9 no
N2 . C12 . H121 . 118.2 no
P1 . C13 . C14 . 125.4(3) yes
P1 . C13 . C18 . 116.0(3) yes
C14 . C13 . C18 . 118.3(4) yes
C13 . C14 . C15 . 120.9(4) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.6 no
C14 . C15 . C16 . 119.9(5) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 120.2(4) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 120.6(4) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.9 no
C13 . C18 . C17 . 120.1(4) yes
C13 . C18 . H181 . 120.0 no
C17 . C18 . H181 . 119.9 no
P1 . C19 . C20 . 122.2(3) yes
P1 . C19 . C24 . 118.1(3) yes
C20 . C19 . C24 . 119.6(4) yes
C19 . C20 . C21 . 120.3(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 119.8(4) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 120.4(4) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.5(4) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.8 no
C19 . C24 . C23 . 119.4(4) yes
C19 . C24 . H241 . 120.3 no
C23 . C24 . H241 . 120.3 no
P1 . C25 . C26 . 124.5(3) yes
P1 . C25 . C30 . 117.9(3) yes
C26 . C25 . C30 . 117.1(3) yes
C25 . C26 . C27 . 120.0(4) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 121.2(4) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 121.0(4) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 116.5(4) yes
C28 . C29 . C31 . 125.9(4) yes
C30 . C29 . C31 . 117.6(4) yes
C29 . C30 . C25 . 124.0(4) yes
C29 . C30 . O1 . 119.5(4) yes
C25 . C30 . O1 . 116.5(3) yes
C29 . C31 . C32 . 112.8(4) yes
C29 . C31 . C33 . 109.0(4) yes
C32 . C31 . C33 . 108.8(4) yes
C29 . C31 . C34 . 106.9(3) yes
C32 . C31 . C34 . 110.8(4) yes
C33 . C31 . C34 . 108.4(4) yes
C31 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.3 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 109.4 no
C31 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . C35 . 125.4(4) yes
C31 . C34 . C39 . 118.0(4) yes
C35 . C34 . C39 . 116.6(4) yes
C34 . C35 . C36 . 121.2(4) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C37 . 119.6(4) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 121.0(4) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 119.6 no
P2 . C38 . C37 . 125.6(3) yes
P2 . C38 . C39 . 117.8(3) yes
C37 . C38 . C39 . 116.4(4) yes
C38 . C39 . O1 . 115.2(3) yes
C38 . C39 . C34 . 125.2(4) yes
O1 . C39 . C34 . 119.6(4) yes
P2 . C40 . C41 . 118.8(3) yes
P2 . C40 . C45 . 122.2(3) yes
C41 . C40 . C45 . 119.0(4) yes
C40 . C41 . C42 . 120.5(5) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 120.0(5) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 119.6(5) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 121.2(5) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 119.4 no
C40 . C45 . C44 . 119.6(5) yes
C40 . C45 . H451 . 120.1 no
C44 . C45 . H451 . 120.3 no
P2 . C46 . C47 . 118.1(4) yes
P2 . C46 . C50 . 124.1(3) yes
C47 . C46 . C50 . 117.8(4) yes
C46 . C47 . C48 . 121.5(5) yes
C46 . C47 . H471 . 119.2 no
C48 . C47 . H471 . 119.3 no
C47 . C48 . C49 . 120.0(5) yes
C47 . C48 . H481 . 119.8 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C51 . 119.7(5) yes
C48 . C49 . H491 . 120.2 no
C51 . C49 . H491 . 120.0 no
C46 . C50 . C51 . 120.9(5) yes
C46 . C50 . H501 . 119.5 no
C51 . C50 . H501 . 119.6 no
C49 . C51 . C50 . 119.9(5) yes
C49 . C51 . H511 . 120.0 no
C50 . C51 . H511 . 120.1 no
Cl1 . C52 . Cl2 . 118.1(11) yes
Cl1 . C52 . H521 . 106.8 no
Cl2 . C52 . H521 . 106.9 no
Cl1 . C52 . H522 . 107.7 no
Cl2 . C52 . H522 . 107.7 no
H521 . C52 . H522 . 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
-1 -4 3 x .
1 2 7 x .
-3 4 6 x .
-1 -3 7 x .
-3 0 2 x .
-3 2 3 x .
0 -3 4 x .
-2 -3 2 x .
1 1 3 x .
-2 -2 2 x .
-2 1 2 x .
-3 7 1 x .
0 -5 6 x .
####################################################################### 
# 
# 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_ALM051_123K
_database_code_depnum_ccdc_archive 'CCDC 1562460'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'ALM051_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;

# 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 0.500 1.000 0.500 188 40 ' '
_platon_squeeze_details          
;
this equates to 20 e-/formula unit that can be rationalised as
0.5 extra molecule of Et2O per formula unit.
ALL the numbers and formulae have been modified to keep this result in account.
;

# start Validation Reply Form
_vrf_CHEMW03_ALM051_123K         
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE procedure had to be used to treat part of the solvent region.
[see above for details].
In TOTAL, there are 1.5 Et2O miolecules per formula unit. (1Et2O is refined and
the other 0.5 is deduced based on the SQUEEZE output)
ALL the numbers and formulae have been modified to keep track of this result.
;

_vrf_FORMU01_ALM051_123K         
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        250 Report
RESPONSE: SQUEEZE procedure had to be used to treat part of the solvent region.
[see above for details].
In TOTAL, there are 1.5 Et2O miolecules per formula unit. (1Et2O is refined and
the other 0.5 is deduced based on the SQUEEZE output)
ALL the numbers and formulae have been modified to keep track of this result.
;
#end of refcif 



_cell_length_a                   10.9194(5)
_cell_length_b                   15.3624(8)
_cell_length_c                   16.8151(9)
_cell_angle_alpha                95.111(3)
_cell_angle_beta                 93.760(3)
_cell_angle_gamma                107.807(3)
_cell_volume                     2662.0(2)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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            2

# Given Formula = C57 H59 Cu1 F6 N2 O2.50 P3 S1 
# Dc =      1.39 Fooo =   1158.00 Mu =     23.54 M =   1114.63
# Found Formula = C55 H54 Cu1 F6 N2 O2 P3 S1 
# Dc =      1.34 FOOO =   1116.00 Mu =     23.29 M =   1077.57

_chemical_formula_sum            'C57 H59 Cu1 F6 N2 O2.50 P3 S1 '
_chemical_formula_moiety         '[Cu(Xantphos)(Et-S-Bipy)][PF6]. 1.5(Et2O)'
_chemical_formula_weight         1114.63


_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1158
_exptl_absorpt_coefficient_mu    2.354

# Sheldrick geometric approximatio 0.83 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.89
_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            31869
_reflns_number_total             9530
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9530 
# Theoretical number of reflections is about 20231 


_diffrn_reflns_theta_min         3.799
_diffrn_reflns_theta_max         70.092
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.975


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_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         -0.61
_refine_diff_density_max         1.43


# 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         9434
_refine_ls_number_restraints     1
_refine_ls_number_parameters     631
_oxford_refine_ls_R_factor_ref   0.0651
_refine_ls_wR_factor_ref         0.1479
_refine_ls_goodness_of_fit_ref   1.0908
_refine_ls_shift/su_max          0.0004923
_refine_ls_shift/su_mean         0.0000173


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9462
_refine_ls_R_factor_all          0.0654
_refine_ls_wR_factor_all         0.1481

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8534
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_gt          0.1461

# 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: 
 3.73 5.02 1.41 
;

# 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 0.28544(3) 0.27446(2) 0.16641(2) 0.0280 1.0000 Uani . . . . . .
S1 S 0.22347(7) 0.05599(5) 0.17276(5) 0.0371 1.0000 Uani . . . . . .
P1 P 0.28183(6) 0.29709(4) 0.30126(4) 0.0275 1.0000 Uani . . . . . .
P2 P 0.09266(6) 0.25214(4) 0.09694(4) 0.0254 1.0000 Uani . . . . . .
P3 P 0.58402(7) 0.25418(5) -0.16076(5) 0.0400 1.0000 Uani . . . . . .
F1 F 0.48724(17) 0.25298(15) -0.09312(12) 0.0519 1.0000 Uani . . . . . .
F2 F 0.67802(19) 0.2244(2) -0.09998(13) 0.0666 1.0000 Uani . . . . . .
F3 F 0.5088(2) 0.14745(14) -0.18940(14) 0.0605 1.0000 Uani . . . . . .
F4 F 0.6579(2) 0.35907(16) -0.13211(19) 0.0809 1.0000 Uani . . . . . .
F5 F 0.68068(17) 0.25430(14) -0.22830(12) 0.0504 1.0000 Uani . . . . . .
F6 F 0.4887(2) 0.28182(19) -0.22161(15) 0.0693 1.0000 Uani . . . . . .
N1 N 0.3984(2) 0.19547(15) 0.12989(14) 0.0314 1.0000 Uani . . . . . .
N2 N 0.4368(2) 0.37372(16) 0.12495(14) 0.0321 1.0000 Uani . . . . . .
O1 O 0.02012(16) 0.18551(11) 0.24748(11) 0.0279 1.0000 Uani . . . . . .
O2 O 0.1043(3) 0.31672(19) -0.37246(18) 0.0629 1.0000 Uani . . . . . .
C1 C 0.3301(4) -0.0294(3) 0.2853(2) 0.0602 1.0000 Uani . . . . . .
C2 C 0.2377(3) -0.0482(2) 0.2110(2) 0.0493 1.0000 Uani . . . . . .
C3 C 0.3744(3) 0.10566(19) 0.13810(17) 0.0343 1.0000 Uani . . . . . .
C4 C 0.4616(3) 0.0587(2) 0.11734(19) 0.0396 1.0000 Uani . . . . . .
C5 C 0.5748(3) 0.1072(2) 0.0887(2) 0.0467 1.0000 Uani . . . . . .
C6 C 0.6003(3) 0.1996(2) 0.0802(2) 0.0439 1.0000 Uani . . . . . .
C7 C 0.5094(2) 0.24156(19) 0.10117(17) 0.0326 1.0000 Uani . . . . . .
C8 C 0.5289(3) 0.34176(19) 0.09667(17) 0.0341 1.0000 Uani . . . . . .
C9 C 0.6382(3) 0.3997(2) 0.06717(18) 0.0385 1.0000 Uani . . . . . .
C10 C 0.6512(3) 0.4922(2) 0.0691(2) 0.0431 1.0000 Uani . . . . . .
C11 C 0.5574(3) 0.5253(2) 0.09811(19) 0.0403 1.0000 Uani . . . . . .
C12 C 0.4472(3) 0.46192(18) 0.12382(16) 0.0322 1.0000 Uani . . . . . .
C13 C 0.4386(3) 0.32769(19) 0.36067(17) 0.0335 1.0000 Uani . . . . . .
C14 C 0.5346(3) 0.2968(2) 0.32980(17) 0.0380 1.0000 Uani . . . . . .
C15 C 0.6529(3) 0.3145(2) 0.3736(2) 0.0487 1.0000 Uani . . . . . .
C16 C 0.6769(3) 0.3637(3) 0.4489(2) 0.0511 1.0000 Uani . . . . . .
C17 C 0.5834(3) 0.3965(2) 0.4800(2) 0.0506 1.0000 Uani . . . . . .
C18 C 0.4644(3) 0.3790(2) 0.43621(18) 0.0399 1.0000 Uani . . . . . .
C19 C 0.2138(3) 0.38791(19) 0.33524(17) 0.0339 1.0000 Uani . . . . . .
C20 C 0.2597(4) 0.4726(2) 0.30637(19) 0.0448 1.0000 Uani . . . . . .
C21 C 0.2073(4) 0.5423(2) 0.3256(2) 0.0546 1.0000 Uani . . . . . .
C22 C 0.1069(4) 0.5276(3) 0.3713(2) 0.0558 1.0000 Uani . . . . . .
C23 C 0.0597(3) 0.4454(3) 0.4009(3) 0.0618 1.0000 Uani . . . . . .
C24 C 0.1130(3) 0.3751(2) 0.3824(2) 0.0497 1.0000 Uani . . . . . .
C25 C 0.1872(3) 0.19775(18) 0.34778(16) 0.0295 1.0000 Uani . . . . . .
C26 C 0.2349(3) 0.1626(2) 0.41262(17) 0.0349 1.0000 Uani . . . . . .
C27 C 0.1602(3) 0.0812(2) 0.43769(17) 0.0383 1.0000 Uani . . . . . .
C28 C -0.0125(3) 0.06753(18) 0.33578(16) 0.0319 1.0000 Uani . . . . . .
C29 C 0.0644(3) 0.14923(17) 0.31191(15) 0.0289 1.0000 Uani . . . . . .
C30 C -0.1471(3) 0.02341(19) 0.29080(17) 0.0353 1.0000 Uani . . . . . .
C31 C -0.2384(3) 0.0752(3) 0.3219(2) 0.0469 1.0000 Uani . . . . . .
C32 C 0.0386(3) 0.0341(2) 0.39968(17) 0.0375 1.0000 Uani . . . . . .
C33 C -0.2029(3) -0.0787(2) 0.30257(19) 0.0460 1.0000 Uani . . . . . .
C34 C -0.1329(2) 0.03621(18) 0.20252(16) 0.0302 1.0000 Uani . . . . . .
C35 C -0.1963(3) -0.02820(17) 0.13687(17) 0.0326 1.0000 Uani . . . . . .
C36 C -0.1765(3) -0.00791(18) 0.05956(17) 0.0321 1.0000 Uani . . . . . .
C37 C -0.0962(2) 0.07643(18) 0.04429(16) 0.0298 1.0000 Uani . . . . . .
C38 C -0.0314(2) 0.14384(16) 0.10831(16) 0.0278 1.0000 Uani . . . . . .
C39 C -0.0510(2) 0.12000(17) 0.18492(16) 0.0273 1.0000 Uani . . . . . .
C40 C 0.0885(2) 0.25561(16) -0.01151(16) 0.0261 1.0000 Uani . . . . . .
C41 C -0.0186(2) 0.26321(17) -0.05657(16) 0.0297 1.0000 Uani . . . . . .
C42 C -0.0181(3) 0.26827(17) -0.13809(17) 0.0311 1.0000 Uani . . . . . .
C43 C 0.0906(3) 0.26722(17) -0.17620(16) 0.0312 1.0000 Uani . . . . . .
C44 C 0.1985(2) 0.25963(18) -0.13195(17) 0.0322 1.0000 Uani . . . . . .
C45 C 0.1973(2) 0.25382(17) -0.05011(16) 0.0287 1.0000 Uani . . . . . .
C46 C 0.0220(2) 0.34257(17) 0.12724(16) 0.0288 1.0000 Uani . . . . . .
C47 C 0.0798(3) 0.42906(19) 0.10304(18) 0.0356 1.0000 Uani . . . . . .
C48 C 0.0376(3) 0.50280(19) 0.1268(2) 0.0399 1.0000 Uani . . . . . .
C49 C -0.0617(3) 0.4919(2) 0.17580(19) 0.0390 1.0000 Uani . . . . . .
C50 C -0.1192(3) 0.4063(2) 0.19999(19) 0.0400 1.0000 Uani . . . . . .
C51 C -0.0788(3) 0.33193(19) 0.17521(18) 0.0350 1.0000 Uani . . . . . .
C52 C -0.1036(5) 0.2033(4) -0.4007(5) 0.1189 1.0000 Uani D . . . . .
C53 C 0.0264(5) 0.2483(4) -0.4253(3) 0.0973 1.0000 Uani D . . . . .
C54 C 0.2250(6) 0.3614(6) -0.3900(4) 0.1317 1.0000 Uani . . . . . .
C55 C 0.3110(5) 0.4247(4) -0.3253(4) 0.0921 1.0000 Uani . . . . . .
H11 H 0.3324 -0.0876 0.3033 0.0924 1.0000 Uiso R . . . . .
H13 H 0.4153 0.0079 0.2727 0.0924 1.0000 Uiso R . . . . .
H12 H 0.2971 0.0050 0.3254 0.0922 1.0000 Uiso R . . . . .
H21 H 0.2637 -0.0834 0.1681 0.0579 1.0000 Uiso R . . . . .
H22 H 0.1535 -0.0826 0.2247 0.0587 1.0000 Uiso R . . . . .
H41 H 0.4417 -0.0049 0.1200 0.0467 1.0000 Uiso R . . . . .
H51 H 0.6350 0.0776 0.0733 0.0562 1.0000 Uiso R . . . . .
H61 H 0.6782 0.2333 0.0616 0.0535 1.0000 Uiso R . . . . .
H91 H 0.7004 0.3757 0.0455 0.0456 1.0000 Uiso R . . . . .
H101 H 0.7232 0.5311 0.0510 0.0531 1.0000 Uiso R . . . . .
H111 H 0.5649 0.5880 0.1011 0.0493 1.0000 Uiso R . . . . .
H121 H 0.3809 0.4841 0.1401 0.0405 1.0000 Uiso R . . . . .
H141 H 0.5191 0.2651 0.2782 0.0464 1.0000 Uiso R . . . . .
H151 H 0.7166 0.2933 0.3516 0.0591 1.0000 Uiso R . . . . .
H161 H 0.7547 0.3732 0.4811 0.0609 1.0000 Uiso R . . . . .
H171 H 0.6016 0.4311 0.5304 0.0600 1.0000 Uiso R . . . . .
H181 H 0.4037 0.4031 0.4577 0.0494 1.0000 Uiso R . . . . .
H201 H 0.3274 0.4824 0.2718 0.0557 1.0000 Uiso R . . . . .
H211 H 0.2415 0.6002 0.3070 0.0650 1.0000 Uiso R . . . . .
H221 H 0.0709 0.5740 0.3820 0.0681 1.0000 Uiso R . . . . .
H231 H -0.0077 0.4352 0.4351 0.0741 1.0000 Uiso R . . . . .
H241 H 0.0825 0.3194 0.4041 0.0617 1.0000 Uiso R . . . . .
H261 H 0.3149 0.1935 0.4390 0.0431 1.0000 Uiso R . . . . .
H271 H 0.1913 0.0589 0.4816 0.0466 1.0000 Uiso R . . . . .
H312 H -0.3218 0.0512 0.2901 0.0742 1.0000 Uiso R . . . . .
H311 H -0.2469 0.0674 0.3775 0.0743 1.0000 Uiso R . . . . .
H313 H -0.2017 0.1399 0.3165 0.0740 1.0000 Uiso R . . . . .
H321 H -0.0112 -0.0212 0.4182 0.0459 1.0000 Uiso R . . . . .
H333 H -0.2879 -0.1028 0.2762 0.0705 1.0000 Uiso R . . . . .
H332 H -0.2020 -0.0830 0.3600 0.0697 1.0000 Uiso R . . . . .
H331 H -0.1485 -0.1116 0.2809 0.0703 1.0000 Uiso R . . . . .
H351 H -0.2519 -0.0855 0.1452 0.0394 1.0000 Uiso R . . . . .
H361 H -0.2183 -0.0534 0.0156 0.0382 1.0000 Uiso R . . . . .
H371 H -0.0853 0.0883 -0.0091 0.0368 1.0000 Uiso R . . . . .
H411 H -0.0932 0.2649 -0.0320 0.0367 1.0000 Uiso R . . . . .
H421 H -0.0910 0.2730 -0.1683 0.0387 1.0000 Uiso R . . . . .
H431 H 0.0914 0.2715 -0.2303 0.0394 1.0000 Uiso R . . . . .
H441 H 0.2702 0.2591 -0.1564 0.0387 1.0000 Uiso R . . . . .
H451 H 0.2685 0.2491 -0.0207 0.0359 1.0000 Uiso R . . . . .
H471 H 0.1461 0.4376 0.0702 0.0434 1.0000 Uiso R . . . . .
H481 H 0.0772 0.5601 0.1104 0.0485 1.0000 Uiso R . . . . .
H491 H -0.0906 0.5410 0.1937 0.0495 1.0000 Uiso R . . . . .
H501 H -0.1864 0.3988 0.2337 0.0484 1.0000 Uiso R . . . . .
H511 H -0.1192 0.2748 0.1912 0.0434 1.0000 Uiso R . . . . .
H523 H -0.1576 0.1669 -0.4469 0.1721 1.0000 Uiso R . . . . .
H522 H -0.0990 0.1647 -0.3577 0.1723 1.0000 Uiso R . . . . .
H532 H 0.0148 0.2748 -0.4745 0.1166 1.0000 Uiso R . . . . .
H542 H 0.2169 0.3966 -0.4345 0.1702 1.0000 Uiso R . . . . .
H541 H 0.2643 0.3151 -0.4077 0.1700 1.0000 Uiso R . . . . .
H553 H 0.3994 0.4270 -0.3311 0.1396 1.0000 Uiso R . . . . .
H552 H 0.3043 0.4844 -0.3289 0.1402 1.0000 Uiso R . . . . .
H551 H 0.2832 0.4043 -0.2756 0.1402 1.0000 Uiso R . . . . .
H531 H 0.0694 0.2024 -0.4370 0.1166 1.0000 Uiso R . . . . .
H521 H -0.1395 0.2504 -0.3818 0.1718 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10030(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 . P1 . 2.2680(8) yes
Cu1 . P2 . 2.2534(7) yes
Cu1 . N1 . 2.062(2) yes
Cu1 . N2 . 2.084(2) yes
S1 . C2 . 1.822(3) yes
S1 . C3 . 1.753(3) yes
P1 . C13 . 1.830(3) yes
P1 . C19 . 1.837(3) yes
P1 . C25 . 1.834(3) yes
P2 . C38 . 1.831(2) yes
P2 . C40 . 1.827(3) yes
P2 . C46 . 1.834(3) yes
P3 . F1 . 1.6001(19) yes
P3 . F2 . 1.594(2) yes
P3 . F3 . 1.606(2) yes
P3 . F4 . 1.580(2) yes
P3 . F5 . 1.6001(19) yes
P3 . F6 . 1.587(2) yes
N1 . C3 . 1.345(4) yes
N1 . C7 . 1.348(4) yes
N2 . C8 . 1.342(4) yes
N2 . C12 . 1.327(3) yes
O1 . C29 . 1.386(3) yes
O1 . C39 . 1.396(3) yes
O2 . C53 . 1.344(6) yes
O2 . C54 . 1.352(6) yes
C1 . C2 . 1.502(6) yes
C1 . H11 . 0.977 no
C1 . H13 . 0.980 no
C1 . H12 . 0.974 no
C2 . H21 . 0.972 no
C2 . H22 . 0.964 no
C3 . C4 . 1.403(4) yes
C4 . C5 . 1.376(5) yes
C4 . H41 . 0.940 no
C5 . C6 . 1.383(5) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.386(4) yes
C6 . H61 . 0.940 no
C7 . C8 . 1.498(4) yes
C8 . C9 . 1.403(4) yes
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.945 no
C10 . C11 . 1.374(4) yes
C10 . H101 . 0.920 no
C11 . C12 . 1.418(4) yes
C11 . H111 . 0.937 no
C12 . H121 . 0.935 no
C13 . C14 . 1.387(4) yes
C13 . C18 . 1.398(4) yes
C14 . C15 . 1.383(4) yes
C14 . H141 . 0.935 no
C15 . C16 . 1.382(5) yes
C15 . H151 . 0.937 no
C16 . C17 . 1.380(5) yes
C16 . H161 . 0.942 no
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.935 no
C18 . H181 . 0.930 no
C19 . C20 . 1.387(4) yes
C19 . C24 . 1.374(4) yes
C20 . C21 . 1.384(5) yes
C20 . H201 . 0.955 no
C21 . C22 . 1.354(6) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.361(6) yes
C22 . H221 . 0.924 no
C23 . C24 . 1.396(5) yes
C23 . H231 . 0.947 no
C24 . H241 . 0.934 no
C25 . C26 . 1.398(4) yes
C25 . C29 . 1.386(4) yes
C26 . C27 . 1.386(4) yes
C26 . H261 . 0.919 no
C27 . C32 . 1.383(4) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.390(4) yes
C28 . C30 . 1.532(4) yes
C28 . C32 . 1.388(4) yes
C30 . C31 . 1.542(4) yes
C30 . C33 . 1.536(4) yes
C30 . C34 . 1.526(4) yes
C31 . H312 . 0.973 no
C31 . H311 . 0.958 no
C31 . H313 . 0.968 no
C32 . H321 . 0.949 no
C33 . H333 . 0.949 no
C33 . H332 . 0.974 no
C33 . H331 . 0.960 no
C34 . C35 . 1.401(4) yes
C34 . C39 . 1.394(4) yes
C35 . C36 . 1.379(4) yes
C35 . H351 . 0.933 no
C36 . C37 . 1.381(4) yes
C36 . H361 . 0.955 no
C37 . C38 . 1.409(4) yes
C37 . H371 . 0.940 no
C38 . C39 . 1.383(4) yes
C40 . C41 . 1.393(4) yes
C40 . C45 . 1.397(3) yes
C41 . C42 . 1.380(4) yes
C41 . H411 . 0.943 no
C42 . C43 . 1.389(4) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.393(4) yes
C43 . H431 . 0.919 no
C44 . C45 . 1.388(4) yes
C44 . H441 . 0.911 no
C45 . H451 . 0.920 no
C46 . C47 . 1.395(4) yes
C46 . C51 . 1.386(4) yes
C47 . C48 . 1.385(4) yes
C47 . H471 . 0.924 no
C48 . C49 . 1.383(4) yes
C48 . H481 . 0.929 no
C49 . C50 . 1.384(4) yes
C49 . H491 . 0.936 no
C50 . C51 . 1.386(4) yes
C50 . H501 . 0.942 no
C51 . H511 . 0.926 no
C52 . C53 . 1.481(4) yes
C52 . H523 . 0.962 no
C52 . H522 . 0.982 no
C52 . H521 . 0.963 no
C53 . H532 . 0.971 no
C53 . H531 . 0.972 no
C54 . C55 . 1.459(9) yes
C54 . H542 . 0.977 no
C54 . H541 . 0.972 no
C55 . H553 . 0.967 no
C55 . H552 . 0.950 no
C55 . H551 . 0.954 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
P1 . Cu1 . P2 . 113.65(3) yes
P1 . Cu1 . N1 . 114.37(7) yes
P2 . Cu1 . N1 . 118.96(7) yes
P1 . Cu1 . N2 . 112.49(7) yes
P2 . Cu1 . N2 . 113.39(6) yes
N1 . Cu1 . N2 . 79.48(9) yes
C2 . S1 . C3 . 103.77(14) yes
Cu1 . P1 . C13 . 115.81(9) yes
Cu1 . P1 . C19 . 114.36(9) yes
C13 . P1 . C19 . 104.34(12) yes
Cu1 . P1 . C25 . 115.87(9) yes
C13 . P1 . C25 . 101.59(12) yes
C19 . P1 . C25 . 103.10(13) yes
Cu1 . P2 . C38 . 114.95(8) yes
Cu1 . P2 . C40 . 117.96(8) yes
C38 . P2 . C40 . 104.01(12) yes
Cu1 . P2 . C46 . 111.83(8) yes
C38 . P2 . C46 . 105.19(12) yes
C40 . P2 . C46 . 101.29(11) yes
F1 . P3 . F2 . 90.30(11) yes
F1 . P3 . F3 . 89.80(11) yes
F2 . P3 . F3 . 89.30(14) yes
F1 . P3 . F4 . 89.97(13) yes
F2 . P3 . F4 . 90.51(16) yes
F3 . P3 . F4 . 179.70(15) yes
F1 . P3 . F5 . 179.42(12) yes
F2 . P3 . F5 . 89.37(11) yes
F3 . P3 . F5 . 89.72(11) yes
F4 . P3 . F5 . 90.51(12) yes
F1 . P3 . F6 . 89.52(11) yes
F2 . P3 . F6 . 178.90(15) yes
F3 . P3 . F6 . 89.62(14) yes
F4 . P3 . F6 . 90.57(16) yes
F5 . P3 . F6 . 90.80(11) yes
Cu1 . N1 . C3 . 125.43(19) yes
Cu1 . N1 . C7 . 115.34(18) yes
C3 . N1 . C7 . 119.0(2) yes
Cu1 . N2 . C8 . 114.41(18) yes
Cu1 . N2 . C12 . 125.96(19) yes
C8 . N2 . C12 . 119.6(2) yes
C29 . O1 . C39 . 114.56(19) yes
C53 . O2 . C54 . 119.4(4) yes
C2 . C1 . H11 . 109.5 no
C2 . C1 . H13 . 108.2 no
H11 . C1 . H13 . 111.7 no
C2 . C1 . H12 . 106.3 no
H11 . C1 . H12 . 110.6 no
H13 . C1 . H12 . 110.4 no
C1 . C2 . S1 . 113.3(2) yes
C1 . C2 . H21 . 111.1 no
S1 . C2 . H21 . 107.6 no
C1 . C2 . H22 . 107.4 no
S1 . C2 . H22 . 107.4 no
H21 . C2 . H22 . 109.9 no
S1 . C3 . N1 . 112.8(2) yes
S1 . C3 . C4 . 125.4(2) yes
N1 . C3 . C4 . 121.8(3) yes
C3 . C4 . C5 . 118.2(3) yes
C3 . C4 . H41 . 121.3 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 120.4(3) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 118.4(3) yes
C5 . C6 . H61 . 120.7 no
C7 . C6 . H61 . 120.9 no
C6 . C7 . N1 . 122.2(3) yes
C6 . C7 . C8 . 122.8(3) yes
N1 . C7 . C8 . 114.9(2) yes
C7 . C8 . N2 . 115.8(2) yes
C7 . C8 . C9 . 122.5(3) yes
N2 . C8 . C9 . 121.7(3) yes
C8 . C9 . C10 . 118.5(3) yes
C8 . C9 . H91 . 120.7 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 120.1(3) yes
C9 . C10 . H101 . 119.4 no
C11 . C10 . H101 . 120.5 no
C10 . C11 . C12 . 118.2(3) yes
C10 . C11 . H111 . 121.7 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . N2 . 121.8(3) yes
C11 . C12 . H121 . 117.9 no
N2 . C12 . H121 . 120.3 no
P1 . C13 . C14 . 118.3(2) yes
P1 . C13 . C18 . 122.8(2) yes
C14 . C13 . C18 . 118.9(3) yes
C13 . C14 . C15 . 120.8(3) yes
C13 . C14 . H141 . 119.1 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.0(3) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 120.6 no
C15 . C16 . C17 . 120.0(3) yes
C15 . C16 . H161 . 121.4 no
C17 . C16 . H161 . 118.5 no
C16 . C17 . C18 . 120.2(3) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 120.6 no
C13 . C18 . C17 . 120.1(3) yes
C13 . C18 . H181 . 121.2 no
C17 . C18 . H181 . 118.7 no
P1 . C19 . C20 . 118.0(2) yes
P1 . C19 . C24 . 124.0(2) yes
C20 . C19 . C24 . 117.7(3) yes
C19 . C20 . C21 . 121.1(3) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 120.0(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.4(3) yes
C21 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 119.9(3) yes
C22 . C23 . H231 . 121.3 no
C24 . C23 . H231 . 118.8 no
C23 . C24 . C19 . 120.9(3) yes
C23 . C24 . H241 . 119.9 no
C19 . C24 . H241 . 119.2 no
P1 . C25 . C26 . 124.3(2) yes
P1 . C25 . C29 . 117.9(2) yes
C26 . C25 . C29 . 117.6(2) yes
C25 . C26 . C27 . 119.7(3) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C32 . 121.1(3) yes
C26 . C27 . H271 . 119.4 no
C32 . C27 . H271 . 119.5 no
C29 . C28 . C30 . 117.4(2) yes
C29 . C28 . C32 . 116.9(3) yes
C30 . C28 . C32 . 125.7(3) yes
C28 . C29 . O1 . 119.8(2) yes
C28 . C29 . C25 . 123.9(2) yes
O1 . C29 . C25 . 116.2(2) yes
C28 . C30 . C31 . 109.0(2) yes
C28 . C30 . C33 . 111.8(2) yes
C31 . C30 . C33 . 109.1(3) yes
C28 . C30 . C34 . 106.7(2) yes
C31 . C30 . C34 . 108.8(2) yes
C33 . C30 . C34 . 111.5(2) yes
C30 . C31 . H312 . 109.3 no
C30 . C31 . H311 . 108.8 no
H312 . C31 . H311 . 111.2 no
C30 . C31 . H313 . 109.1 no
H312 . C31 . H313 . 109.0 no
H311 . C31 . H313 . 109.4 no
C28 . C32 . C27 . 120.8(3) yes
C28 . C32 . H321 . 119.5 no
C27 . C32 . H321 . 119.6 no
C30 . C33 . H333 . 109.3 no
C30 . C33 . H332 . 107.7 no
H333 . C33 . H332 . 111.8 no
C30 . C33 . H331 . 109.2 no
H333 . C33 . H331 . 110.3 no
H332 . C33 . H331 . 108.4 no
C30 . C34 . C35 . 126.0(2) yes
C30 . C34 . C39 . 117.5(2) yes
C35 . C34 . C39 . 116.5(2) yes
C34 . C35 . C36 . 120.5(2) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C37 . 121.4(2) yes
C35 . C36 . H361 . 119.4 no
C37 . C36 . H361 . 119.2 no
C36 . C37 . C38 . 120.1(2) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 120.5 no
P2 . C38 . C37 . 124.4(2) yes
P2 . C38 . C39 . 118.29(19) yes
C37 . C38 . C39 . 116.7(2) yes
O1 . C39 . C34 . 119.5(2) yes
O1 . C39 . C38 . 115.8(2) yes
C34 . C39 . C38 . 124.7(2) yes
P2 . C40 . C41 . 121.81(19) yes
P2 . C40 . C45 . 119.27(18) yes
C41 . C40 . C45 . 118.9(2) yes
C40 . C41 . C42 . 120.8(2) yes
C40 . C41 . H411 . 120.7 no
C42 . C41 . H411 . 118.6 no
C41 . C42 . C43 . 120.2(2) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 119.4 no
C42 . C43 . C44 . 119.7(2) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.0(2) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.8 no
C40 . C45 . C44 . 120.5(2) yes
C40 . C45 . H451 . 119.3 no
C44 . C45 . H451 . 120.2 no
P2 . C46 . C47 . 116.6(2) yes
P2 . C46 . C51 . 124.7(2) yes
C47 . C46 . C51 . 118.6(2) yes
C46 . C47 . C48 . 120.7(3) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 119.1 no
C47 . C48 . C49 . 120.3(3) yes
C47 . C48 . H481 . 119.8 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 119.2(3) yes
C48 . C49 . H491 . 122.0 no
C50 . C49 . H491 . 118.8 no
C49 . C50 . C51 . 120.6(3) yes
C49 . C50 . H501 . 119.4 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C46 . 120.5(3) yes
C50 . C51 . H511 . 119.6 no
C46 . C51 . H511 . 119.8 no
C53 . C52 . H523 . 108.4 no
C53 . C52 . H522 . 111.1 no
H523 . C52 . H522 . 110.6 no
C53 . C52 . H521 . 108.5 no
H523 . C52 . H521 . 108.7 no
H522 . C52 . H521 . 109.4 no
C52 . C53 . O2 . 115.4(4) yes
C52 . C53 . H532 . 107.6 no
O2 . C53 . H532 . 106.9 no
C52 . C53 . H531 . 109.7 no
O2 . C53 . H531 . 109.0 no
H532 . C53 . H531 . 108.0 no
O2 . C54 . C55 . 116.5(5) yes
O2 . C54 . H542 . 107.6 no
C55 . C54 . H542 . 107.8 no
O2 . C54 . H541 . 107.5 no
C55 . C54 . H541 . 108.7 no
H542 . C54 . H541 . 108.6 no
C54 . C55 . H553 . 109.9 no
C54 . C55 . H552 . 108.6 no
H553 . C55 . H552 . 108.4 no
C54 . C55 . H551 . 107.9 no
H553 . C55 . H551 . 112.3 no
H552 . C55 . H551 . 109.7 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 1 1 x .
4 -5 2 x .
-5 5 4 x .
2 0 2 x .
2 0 3 x .
5 -1 4 x .
-3 3 2 x .
-1 -2 3 x .
4 -12 2 x .
3 -11 2 x .
-1 -6 1 x .
-2 3 1 x .
4 -10 2 x .
-1 5 1 x .
5 -7 1 x .
-2 -6 2 x .
4 -6 1 x .
-3 1 5 x .
-3 3 3 x .
-11 -3 1 x .
5 -11 2 x .
-12 12 1 x .
3 -13 2 x .
0 -6 2 x .
-8 -5 2 x .
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_ALM041_123K
_database_code_depnum_ccdc_archive 'CCDC 1562449'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'ALM041_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;
#end of refcif 


_cell_length_a                   9.9139(9)
_cell_length_b                   14.2468(13)
_cell_length_c                   15.7717(14)
_cell_angle_alpha                82.112(3)
_cell_angle_beta                 84.629(3)
_cell_angle_gamma                71.123(3)
_cell_volume                     2085.0(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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            2

# Given Formula = C47 H38 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.51 Fooo =    972.00 Mu =     28.75 M =    949.35
# Found Formula = C47 H38 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.51 FOOO =    972.00 Mu =     28.75 M =    949.35

_chemical_formula_sum            'C47 H38 Cu1 F6 N2 O1 P3 S1'
_chemical_formula_moiety         'C47 H38 Cu1 F6 N2 O1 P3 S1'
_chemical_formula_weight         949.35


_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    2.875

# Sheldrick geometric approximatio 0.84 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87
_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            27895
_reflns_number_total             7564
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7564 
# Theoretical number of reflections is about 15883 


_diffrn_reflns_theta_min         3.300
_diffrn_reflns_theta_max         70.214
_diffrn_measured_fraction_theta_max 0.952

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_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         -0.64
_refine_diff_density_max         1.59


# 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         7533
_refine_ls_number_restraints     0
_refine_ls_number_parameters     550
_oxford_refine_ls_R_factor_ref   0.0454
_refine_ls_wR_factor_ref         0.0847
_refine_ls_goodness_of_fit_ref   0.9337
_refine_ls_shift/su_max          0.0005992
_refine_ls_shift/su_mean         0.0000183


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7533
_refine_ls_R_factor_all          0.0454
_refine_ls_wR_factor_all         0.0847

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7524
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.0847

# 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: 
 2.20 2.68 0.701 
;

# 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 0.11115(4) 0.29770(3) 0.21465(2) 0.0164 1.0000 Uani . . . . . .
S1 S -0.19912(7) 0.38425(5) 0.12921(4) 0.0286 1.0000 Uani . . . . . .
P1 P 0.08060(6) 0.37821(4) 0.33004(4) 0.0124 1.0000 Uani . . . . . .
P2 P 0.09711(6) 0.13877(4) 0.23093(4) 0.0131 1.0000 Uani . . . . . .
P3 P 0.30253(7) 0.69934(5) 0.18449(4) 0.0203 1.0000 Uani . . . . . .
F1 F 0.34677(18) 0.67101(13) 0.28212(10) 0.0347 1.0000 Uani . . . . . .
F2 F 0.26052(18) 0.72781(12) 0.08651(10) 0.0319 1.0000 Uani . . . . . .
F3 F 0.39934(17) 0.77209(12) 0.16938(10) 0.0317 1.0000 Uani . . . . . .
F4 F 0.16787(17) 0.78988(12) 0.21146(11) 0.0358 1.0000 Uani . . . . . .
F5 F 0.20845(18) 0.62594(12) 0.19914(10) 0.0324 1.0000 Uani . . . . . .
F6 F 0.43872(18) 0.60940(12) 0.15689(10) 0.0347 1.0000 Uani . . . . . .
O1 O 0.21631(16) 0.17401(12) 0.38841(10) 0.0144 1.0000 Uani . . . . . .
N1 N 0.0718(2) 0.34341(15) 0.08657(13) 0.0225 1.0000 Uani . . . . . .
N2 N 0.3225(3) 0.26375(17) 0.15651(15) 0.0297 1.0000 Uani . . . . . .
C1 C -0.3539(3) 0.4350(2) 0.0672(2) 0.0345 1.0000 Uani . . . . . .
C2 C -0.0558(3) 0.37888(17) 0.05233(15) 0.0186 1.0000 Uani . . . . . .
C3 C -0.0756(3) 0.4046(2) -0.03481(17) 0.0292 1.0000 Uani . . . . . .
C4 C 0.0462(3) 0.3905(2) -0.08888(18) 0.0341 1.0000 Uani . . . . . .
C5 C 0.1775(3) 0.3517(2) -0.05563(17) 0.0270 1.0000 Uani . . . . . .
C6 C 0.1881(3) 0.32794(19) 0.03262(17) 0.0260 1.0000 Uani . . . . . .
C7 C 0.3273(3) 0.28030(19) 0.07326(17) 0.0237 1.0000 Uani . . . . . .
C8 C 0.4556(3) 0.2497(2) 0.02413(19) 0.0346 1.0000 Uani . . . . . .
C9 C 0.5793(3) 0.2004(2) 0.0665(2) 0.0362 1.0000 Uani . . . . . .
C10 C 0.5747(3) 0.1832(2) 0.15359(19) 0.0334 1.0000 Uani . . . . . .
C11 C 0.4395(3) 0.21887(19) 0.19210(19) 0.0244 1.0000 Uani . . . . . .
C12 C -0.0449(2) 0.50507(17) 0.32762(14) 0.0146 1.0000 Uani . . . . . .
C13 C -0.1842(3) 0.52191(19) 0.30356(15) 0.0189 1.0000 Uani . . . . . .
C14 C -0.2799(3) 0.6181(2) 0.29309(16) 0.0234 1.0000 Uani . . . . . .
C15 C -0.2364(3) 0.69858(19) 0.30542(17) 0.0246 1.0000 Uani . . . . . .
C16 C -0.0995(3) 0.68253(19) 0.32981(17) 0.0236 1.0000 Uani . . . . . .
C17 C -0.0039(3) 0.58605(18) 0.34141(15) 0.0182 1.0000 Uani . . . . . .
C18 C 0.2447(2) 0.38974(16) 0.36545(15) 0.0140 1.0000 Uani . . . . . .
C19 C 0.3372(3) 0.41911(18) 0.30386(16) 0.0188 1.0000 Uani . . . . . .
C20 C 0.4604(3) 0.4327(2) 0.32767(17) 0.0237 1.0000 Uani . . . . . .
C21 C 0.4933(3) 0.4153(2) 0.41286(18) 0.0254 1.0000 Uani . . . . . .
C22 C 0.4025(3) 0.3844(2) 0.47474(17) 0.0251 1.0000 Uani . . . . . .
C23 C 0.2782(3) 0.37230(18) 0.45133(16) 0.0197 1.0000 Uani . . . . . .
C24 C 0.0156(2) 0.30808(17) 0.42183(14) 0.0145 1.0000 Uani . . . . . .
C25 C -0.1083(3) 0.34725(19) 0.47188(15) 0.0187 1.0000 Uani . . . . . .
C26 C -0.1590(3) 0.2851(2) 0.53349(15) 0.0228 1.0000 Uani . . . . . .
C27 C -0.0856(3) 0.1839(2) 0.54555(16) 0.0233 1.0000 Uani . . . . . .
C28 C 0.0396(3) 0.14317(19) 0.49783(15) 0.0194 1.0000 Uani . . . . . .
C29 C 0.0892(2) 0.20605(18) 0.43693(14) 0.0148 1.0000 Uani . . . . . .
C30 C 0.2680(2) 0.07450(17) 0.37246(14) 0.0145 1.0000 Uani . . . . . .
C31 C 0.3615(3) 0.00666(18) 0.42872(15) 0.0189 1.0000 Uani . . . . . .
C32 C 0.4224(3) -0.09178(19) 0.41169(16) 0.0213 1.0000 Uani . . . . . .
C33 C 0.3885(3) -0.12123(18) 0.33839(16) 0.0209 1.0000 Uani . . . . . .
C34 C 0.2939(3) -0.05287(18) 0.28256(16) 0.0189 1.0000 Uani . . . . . .
C35 C 0.2312(2) 0.04660(17) 0.29840(14) 0.0145 1.0000 Uani . . . . . .
C36 C -0.0632(2) 0.10723(18) 0.27284(15) 0.0168 1.0000 Uani . . . . . .
C37 C -0.0778(3) 0.01414(19) 0.26575(17) 0.0224 1.0000 Uani . . . . . .
C38 C -0.1973(3) -0.0093(2) 0.30189(19) 0.0301 1.0000 Uani . . . . . .
C39 C -0.3023(3) 0.0594(2) 0.34634(19) 0.0347 1.0000 Uani . . . . . .
C40 C -0.2892(3) 0.1515(2) 0.35424(19) 0.0336 1.0000 Uani . . . . . .
C41 C -0.1704(3) 0.1757(2) 0.31691(16) 0.0242 1.0000 Uani . . . . . .
C42 C 0.1323(3) 0.09732(17) 0.12422(15) 0.0163 1.0000 Uani . . . . . .
C43 C 0.0162(3) 0.12194(18) 0.07176(16) 0.0213 1.0000 Uani . . . . . .
C44 C 0.0393(3) 0.1086(2) -0.01482(17) 0.0268 1.0000 Uani . . . . . .
C45 C 0.1762(3) 0.0709(2) -0.04939(17) 0.0312 1.0000 Uani . . . . . .
C46 C 0.2913(3) 0.0471(2) 0.00175(18) 0.0313 1.0000 Uani . . . . . .
C47 C 0.2699(3) 0.0603(2) 0.08834(16) 0.0233 1.0000 Uani . . . . . .
H11 H -0.4364 0.4340 0.1027 0.0427 1.0000 Uiso R . . . . .
H12 H -0.3622 0.5018 0.0446 0.0427 1.0000 Uiso R . . . . .
H13 H -0.3456 0.3961 0.0214 0.0427 1.0000 Uiso R . . . . .
H31 H -0.1684 0.4305 -0.0563 0.0349 1.0000 Uiso R . . . . .
H41 H 0.0381 0.4075 -0.1490 0.0418 1.0000 Uiso R . . . . .
H51 H 0.2611 0.3410 -0.0925 0.0328 1.0000 Uiso R . . . . .
H81 H 0.4578 0.2625 -0.0366 0.0409 1.0000 Uiso R . . . . .
H91 H 0.6678 0.1785 0.0348 0.0435 1.0000 Uiso R . . . . .
H101 H 0.6572 0.1495 0.1851 0.0390 1.0000 Uiso R . . . . .
H111 H 0.4336 0.2087 0.2530 0.0299 1.0000 Uiso R . . . . .
H131 H -0.2133 0.4669 0.2944 0.0222 1.0000 Uiso R . . . . .
H141 H -0.3744 0.6289 0.2776 0.0286 1.0000 Uiso R . . . . .
H151 H -0.3010 0.7646 0.2973 0.0294 1.0000 Uiso R . . . . .
H161 H -0.0705 0.7378 0.3381 0.0287 1.0000 Uiso R . . . . .
H171 H 0.0893 0.5754 0.3593 0.0223 1.0000 Uiso R . . . . .
H191 H 0.3158 0.4299 0.2452 0.0231 1.0000 Uiso R . . . . .
H201 H 0.5224 0.4536 0.2853 0.0292 1.0000 Uiso R . . . . .
H211 H 0.5778 0.4244 0.4289 0.0295 1.0000 Uiso R . . . . .
H221 H 0.4254 0.3720 0.5332 0.0307 1.0000 Uiso R . . . . .
H231 H 0.2157 0.3518 0.4937 0.0249 1.0000 Uiso R . . . . .
H251 H -0.1586 0.4168 0.4640 0.0231 1.0000 Uiso R . . . . .
H261 H -0.2437 0.3123 0.5673 0.0271 1.0000 Uiso R . . . . .
H271 H -0.1213 0.1418 0.5871 0.0275 1.0000 Uiso R . . . . .
H281 H 0.0903 0.0738 0.5062 0.0237 1.0000 Uiso R . . . . .
H311 H 0.3839 0.0273 0.4789 0.0232 1.0000 Uiso R . . . . .
H321 H 0.4867 -0.1387 0.4499 0.0257 1.0000 Uiso R . . . . .
H331 H 0.4304 -0.1884 0.3264 0.0250 1.0000 Uiso R . . . . .
H341 H 0.2717 -0.0740 0.2325 0.0238 1.0000 Uiso R . . . . .
H371 H -0.0056 -0.0329 0.2355 0.0269 1.0000 Uiso R . . . . .
H381 H -0.2069 -0.0724 0.2966 0.0362 1.0000 Uiso R . . . . .
H391 H -0.3843 0.0434 0.3711 0.0410 1.0000 Uiso R . . . . .
H401 H -0.3606 0.1977 0.3857 0.0405 1.0000 Uiso R . . . . .
H411 H -0.1625 0.2396 0.3211 0.0291 1.0000 Uiso R . . . . .
H431 H -0.0783 0.1479 0.0954 0.0266 1.0000 Uiso R . . . . .
H441 H -0.0394 0.1256 -0.0502 0.0328 1.0000 Uiso R . . . . .
H451 H 0.1915 0.0612 -0.1084 0.0367 1.0000 Uiso R . . . . .
H461 H 0.3855 0.0214 -0.0224 0.0367 1.0000 Uiso R . . . . .
H471 H 0.3494 0.0442 0.1231 0.0284 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12932(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 . S1 . 3.2656(8) yes
Cu1 . P1 . 2.2281(7) yes
Cu1 . P2 . 2.2913(7) yes
Cu1 . N1 . 2.069(2) yes
Cu1 . N2 . 2.138(2) yes
S1 . C1 . 1.790(3) yes
S1 . C2 . 1.769(3) yes
P1 . C12 . 1.830(2) yes
P1 . C18 . 1.831(2) yes
P1 . C24 . 1.832(2) yes
P2 . C35 . 1.837(2) yes
P2 . C36 . 1.830(2) yes
P2 . C42 . 1.826(2) yes
P3 . F1 . 1.6023(16) yes
P3 . F2 . 1.6017(16) yes
P3 . F3 . 1.6079(16) yes
P3 . F4 . 1.5991(16) yes
P3 . F5 . 1.5940(16) yes
P3 . F6 . 1.6056(16) yes
O1 . C29 . 1.387(3) yes
O1 . C30 . 1.393(3) yes
N1 . C2 . 1.337(3) yes
N1 . C6 . 1.343(3) yes
N2 . C7 . 1.301(4) yes
N2 . C11 . 1.270(4) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.388(4) yes
C3 . C4 . 1.386(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.363(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.392(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.489(4) yes
C7 . C8 . 1.400(4) yes
C8 . C9 . 1.382(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.360(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.384(4) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.403(3) yes
C12 . C17 . 1.390(3) yes
C13 . C14 . 1.389(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.391(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.384(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.393(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.389(3) yes
C18 . C23 . 1.395(3) yes
C19 . C20 . 1.389(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.383(4) yes
C20 . H201 . 0.949 no
C21 . C22 . 1.390(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.388(4) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.949 no
C24 . C25 . 1.393(3) yes
C24 . C29 . 1.398(3) yes
C25 . C26 . 1.393(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.384(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.387(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.388(3) yes
C28 . H281 . 0.950 no
C30 . C31 . 1.386(3) yes
C30 . C35 . 1.399(3) yes
C31 . C32 . 1.389(4) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.387(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.390(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.398(3) yes
C34 . H341 . 0.950 no
C36 . C37 . 1.400(3) yes
C36 . C41 . 1.393(4) yes
C37 . C38 . 1.384(4) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.388(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.383(4) yes
C39 . H391 . 0.949 no
C40 . C41 . 1.389(4) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C42 . C43 . 1.403(3) yes
C42 . C47 . 1.390(3) yes
C43 . C44 . 1.392(4) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.377(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.384(4) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.392(4) yes
C46 . H461 . 0.950 no
C47 . H471 . 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
S1 . Cu1 . P1 . 103.99(2) yes
S1 . Cu1 . P2 . 90.81(2) yes
P1 . Cu1 . P2 . 118.99(3) yes
S1 . Cu1 . N1 . 52.75(6) yes
P1 . Cu1 . N1 . 133.70(6) yes
P2 . Cu1 . N1 . 102.37(6) yes
S1 . Cu1 . N2 . 130.71(6) yes
P1 . Cu1 . N2 . 113.71(6) yes
P2 . Cu1 . N2 . 97.21(7) yes
N1 . Cu1 . N2 . 78.09(9) yes
Cu1 . S1 . C1 . 171.10(11) yes
Cu1 . S1 . C2 . 67.50(8) yes
C1 . S1 . C2 . 103.63(13) yes
Cu1 . P1 . C12 . 118.99(7) yes
Cu1 . P1 . C18 . 114.47(7) yes
C12 . P1 . C18 . 103.74(10) yes
Cu1 . P1 . C24 . 109.62(8) yes
C12 . P1 . C24 . 104.44(10) yes
C18 . P1 . C24 . 104.17(10) yes
Cu1 . P2 . C35 . 115.14(8) yes
Cu1 . P2 . C36 . 123.67(8) yes
C35 . P2 . C36 . 100.25(10) yes
Cu1 . P2 . C42 . 106.10(8) yes
C35 . P2 . C42 . 105.77(11) yes
C36 . P2 . C42 . 104.31(11) yes
F1 . P3 . F2 . 179.17(10) yes
F1 . P3 . F3 . 89.59(9) yes
F2 . P3 . F3 . 89.71(9) yes
F1 . P3 . F4 . 90.44(10) yes
F2 . P3 . F4 . 90.01(9) yes
F3 . P3 . F4 . 90.14(9) yes
F1 . P3 . F5 . 90.37(9) yes
F2 . P3 . F5 . 90.31(9) yes
F3 . P3 . F5 . 179.20(10) yes
F4 . P3 . F5 . 90.66(9) yes
F1 . P3 . F6 . 89.76(9) yes
F2 . P3 . F6 . 89.78(9) yes
F3 . P3 . F6 . 89.17(9) yes
F4 . P3 . F6 . 179.29(10) yes
F5 . P3 . F6 . 90.03(9) yes
C29 . O1 . C30 . 118.78(17) yes
Cu1 . N1 . C2 . 126.72(17) yes
Cu1 . N1 . C6 . 115.48(18) yes
C2 . N1 . C6 . 117.6(2) yes
Cu1 . N2 . C7 . 114.16(18) yes
Cu1 . N2 . C11 . 127.8(2) yes
C7 . N2 . C11 . 117.4(3) yes
S1 . C1 . H11 . 109.4 no
S1 . C1 . H12 . 109.4 no
H11 . C1 . H12 . 109.4 no
S1 . C1 . H13 . 109.7 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
S1 . C2 . N1 . 113.03(18) yes
S1 . C2 . C3 . 122.7(2) yes
N1 . C2 . C3 . 124.2(2) yes
C2 . C3 . C4 . 117.0(3) yes
C2 . C3 . H31 . 121.4 no
C4 . C3 . H31 . 121.6 no
C3 . C4 . C5 . 119.8(3) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 119.6(3) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 120.3 no
C5 . C6 . N1 . 121.7(3) yes
C5 . C6 . C7 . 122.7(2) yes
N1 . C6 . C7 . 115.5(2) yes
C6 . C7 . N2 . 116.5(2) yes
C6 . C7 . C8 . 121.6(2) yes
N2 . C7 . C8 . 121.8(3) yes
C7 . C8 . C9 . 118.1(3) yes
C7 . C8 . H81 . 121.0 no
C9 . C8 . H81 . 120.9 no
C8 . C9 . C10 . 120.3(3) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . C11 . 114.1(3) yes
C9 . C10 . H101 . 122.9 no
C11 . C10 . H101 . 123.0 no
C10 . C11 . N2 . 128.3(3) yes
C10 . C11 . H111 . 115.8 no
N2 . C11 . H111 . 115.9 no
P1 . C12 . C13 . 118.26(18) yes
P1 . C12 . C17 . 122.46(18) yes
C13 . C12 . C17 . 119.0(2) yes
C12 . C13 . C14 . 120.7(2) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.7(2) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.0(2) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 120.4(2) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C12 . 120.2(2) yes
C16 . C17 . H171 . 120.0 no
C12 . C17 . H171 . 119.8 no
P1 . C18 . C19 . 118.09(18) yes
P1 . C18 . C23 . 122.64(18) yes
C19 . C18 . C23 . 119.3(2) yes
C18 . C19 . C20 . 120.4(2) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.2(2) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 119.8(2) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 120.0 no
C18 . C23 . C22 . 120.2(2) yes
C18 . C23 . H231 . 119.7 no
C22 . C23 . H231 . 120.1 no
P1 . C24 . C25 . 124.54(18) yes
P1 . C24 . C29 . 116.86(17) yes
C25 . C24 . C29 . 118.3(2) yes
C24 . C25 . C26 . 120.4(2) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.0(2) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.9(2) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 118.5(2) yes
C27 . C28 . H281 . 121.0 no
C29 . C28 . H281 . 120.5 no
C24 . C29 . C28 . 121.9(2) yes
C24 . C29 . O1 . 114.84(19) yes
C28 . C29 . O1 . 123.2(2) yes
O1 . C30 . C31 . 118.4(2) yes
O1 . C30 . C35 . 119.7(2) yes
C31 . C30 . C35 . 121.8(2) yes
C30 . C31 . C32 . 119.9(2) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C33 . 119.5(2) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 121.3(2) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.3 no
P2 . C35 . C30 . 119.13(17) yes
P2 . C35 . C34 . 123.49(18) yes
C30 . C35 . C34 . 117.3(2) yes
P2 . C36 . C37 . 121.77(19) yes
P2 . C36 . C41 . 119.08(19) yes
C37 . C36 . C41 . 119.1(2) yes
C36 . C37 . C38 . 120.4(2) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C39 . 119.8(3) yes
C37 . C38 . H381 . 120.1 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 120.5(3) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 119.6 no
C39 . C40 . C41 . 119.7(3) yes
C39 . C40 . H401 . 120.1 no
C41 . C40 . H401 . 120.2 no
C36 . C41 . C40 . 120.5(3) yes
C36 . C41 . H411 . 119.8 no
C40 . C41 . H411 . 119.8 no
P2 . C42 . C43 . 117.53(18) yes
P2 . C42 . C47 . 122.22(18) yes
C43 . C42 . C47 . 119.1(2) yes
C42 . C43 . C44 . 120.2(2) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 120.2(2) yes
C43 . C44 . H441 . 120.0 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 120.0(2) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 120.5(3) yes
C45 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C42 . 120.1(2) yes
C46 . C47 . H471 . 120.1 no
C42 . C47 . H471 . 119.9 no


####################################################################### 
# 
# 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_ALM028_123K
_database_code_depnum_ccdc_archive 'CCDC 1562412'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm028_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;


# 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 0.485 0.125 0.212 177 41 ' '
2 0.515 0.875 0.788 177 41 ' '
_platon_squeeze_details          
;
This equates to one extra DCM molecule/formula unit.
ALL the numbers and formulae have already been modified to take in account for 
this result.
;
#end of refcif 

# start Validation Reply Form
_vrf_CHEMW03_ALM028_123K         
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE procedure used to treat part of the solvent region
[see above].
as result, the contribution of one extra DCM molecule had to be added to ALL of
the concerning formulae and numbers.
;

_vrf_PLAT605_ALM028_123K         
;
PROBLEM: Largest Solvent Accessible VOID in Structure ...        178 A**3  
RESPONSE: SQUEEZE procedure used to treat part of the solvent region
[see above].
as result, the contribution of one extra DCM molecule had to be added to ALL of
the concerning formulae and numbers.
;
# end Validation Reply Form

_cell_length_a                   14.4382(9)
_cell_length_b                   17.1970(11)
_cell_length_c                   21.5959(14)
_cell_angle_alpha                107.797(3)
_cell_angle_beta                 104.175(3)
_cell_angle_gamma                94.745(3)
_cell_volume                     4877.4(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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            2

# Given Formula = C105.50 H83 Cl3 Cu2 F12 N4 O4 P6 
# Dc =      1.44 Fooo =   2166.00 Mu =     28.85 M =   2118.11
# Found Formula = C104.50 H81 Cl1 Cu2 F12 N4 O4 P6 
# Dc =      1.38 FOOO =   2082.00 Mu =     23.70 M =   2033.18

_chemical_formula_sum            'C105.50 H83 Cl3 Cu2 F12 N4 O4 P6'
_chemical_formula_moiety         '2[C104 H80 Cu1 N2 O2] 2[PF6] 1.5[DCM]'
_chemical_formula_weight         2118.11


_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2166
_exptl_absorpt_coefficient_mu    2.885

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87
_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            64272
_reflns_number_total             17894
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17894 
# Theoretical number of reflections is about 37134 


_diffrn_reflns_theta_min         2.896
_diffrn_reflns_theta_max         70.185
_diffrn_measured_fraction_theta_max 0.964

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              -20
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_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         -0.78
_refine_diff_density_max         2.30


# 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         17793
_refine_ls_number_restraints     1301
_refine_ls_number_parameters     1216
_oxford_refine_ls_R_factor_ref   0.0581
_refine_ls_wR_factor_ref         0.1445
_refine_ls_goodness_of_fit_ref   0.9889
_refine_ls_shift/su_max          0.0010584
_refine_ls_shift/su_mean         0.0000542


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        17812
_refine_ls_R_factor_all          0.0582
_refine_ls_wR_factor_all         0.1445

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16525
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_gt          0.1435

# 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: 
 6.00 7.89 2.10 
;

# 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 0.21304(2) 0.21242(2) 0.040801(17) 0.0241 1.0000 Uani . U . . . .
Cu2 Cu 0.73026(3) 0.68212(2) 0.454671(18) 0.0292 1.0000 Uani . U . . . .
P1 P 0.25662(4) 0.33142(4) 0.12868(3) 0.0249 1.0000 Uani . U . . . .
P2 P 0.17992(4) 0.23708(4) -0.05863(3) 0.0240 1.0000 Uani . U . . . .
P3 P 0.63772(5) 0.23494(4) -0.04325(4) 0.0346 1.0000 Uani . U . . . .
P4 P 0.77072(5) 0.68055(4) 0.35873(3) 0.0274 1.0000 Uani . U . . . .
P5 P 0.71307(5) 0.81158(4) 0.50937(3) 0.0298 1.0000 Uani . U . . . .
P6 P 0.81264(6) 0.24511(5) 0.41309(4) 0.0473 1.0000 Uani . U . . . .
F1 F 0.55458(12) 0.29115(11) -0.04314(9) 0.0450 1.0000 Uani . U . . . .
F2 F 0.60574(14) 0.20190(12) 0.01124(10) 0.0506 1.0000 Uani . U . . . .
F3 F 0.56487(14) 0.16060(13) -0.10285(11) 0.0588 1.0000 Uani . U . . . .
F4 F 0.72212(13) 0.17916(11) -0.04313(10) 0.0497 1.0000 Uani . U . . . .
F5 F 0.67097(14) 0.26803(14) -0.09732(12) 0.0582 1.0000 Uani . U . . . .
F6 F 0.71110(14) 0.30914(11) 0.01719(11) 0.0576 1.0000 Uani . U . . . .
F7 F 0.74866(19) 0.17466(18) 0.34597(14) 0.0908 1.0000 Uani . U . . . .
F8 F 0.7906(2) 0.18827(16) 0.45416(18) 0.1053 1.0000 Uani . U . . . .
F9 F 0.9051(2) 0.2050(3) 0.4062(3) 0.1778 1.0000 Uani . U . . . .
F10 F 0.87962(13) 0.31272(11) 0.48171(9) 0.0455 1.0000 Uani . U . . . .
F11 F 0.72118(15) 0.28397(13) 0.42431(13) 0.0697 1.0000 Uani . U . . . .
F12 F 0.8363(3) 0.3001(3) 0.37307(14) 0.1541 1.0000 Uani . U . . . .
Cl1 Cl 0.62503(13) 1.10632(10) 0.69526(10) 0.0581 0.5000 Uani D U . . . .
Cl2 Cl 0.71349(17) 1.10941(13) 0.59153(12) 0.0710 0.5000 Uani D U . . . .
N1 N 0.13939(15) 0.11622(12) 0.05851(10) 0.0257 1.0000 Uani . U . . . .
N2 N 0.30360(15) 0.12394(12) 0.02347(10) 0.0257 1.0000 Uani . U . . . .
N3 N 0.62085(16) 0.58287(13) 0.43963(11) 0.0296 1.0000 Uani . U . . . .
N4 N 0.80981(16) 0.61148(13) 0.50201(11) 0.0301 1.0000 Uani . U . . . .
O1 O 0.03185(13) 0.19225(11) 0.09461(10) 0.0315 1.0000 Uani . U . . . .
O2 O 0.37437(12) 0.32211(10) 0.02972(8) 0.0273 1.0000 Uani . U . . . .
O3 O 0.49915(14) 0.63874(13) 0.39350(12) 0.0432 1.0000 Uani . U . . . .
O4 O 0.59953(14) 0.77211(12) 0.36850(9) 0.0344 1.0000 Uani . U . . . .
C1 C -0.0039(2) 0.21079(17) 0.20182(15) 0.0365 1.0000 Uani . U . . . .
C2 C -0.0689(2) 0.22508(18) 0.24012(15) 0.0412 1.0000 Uani . U . . . .
C3 C -0.1620(2) 0.23670(18) 0.21071(16) 0.0413 1.0000 Uani . U . . . .
C4 C -0.1875(2) 0.23728(19) 0.14530(16) 0.0416 1.0000 Uani . U . . . .
C5 C -0.1229(2) 0.22227(16) 0.10592(15) 0.0347 1.0000 Uani . U . . . .
C6 C -0.03208(19) 0.20780(15) 0.13517(14) 0.0304 1.0000 Uani . U . . . .
C7 C 0.06503(18) 0.11863(15) 0.08434(13) 0.0284 1.0000 Uani . U . . . .
C8 C 0.0231(2) 0.05181(16) 0.09820(14) 0.0345 1.0000 Uani . U . . . .
C9 C 0.0645(2) -0.01873(17) 0.08623(15) 0.0376 1.0000 Uani . U . . . .
C10 C 0.1441(2) -0.02241(16) 0.06082(14) 0.0334 1.0000 Uani . U . . . .
C11 C 0.17918(18) 0.04589(15) 0.04667(12) 0.0268 1.0000 Uani . U . . . .
C12 C 0.26230(17) 0.04814(15) 0.01838(12) 0.0262 1.0000 Uani . U . . . .
C13 C 0.29438(19) -0.02366(16) -0.01258(13) 0.0312 1.0000 Uani . U . . . .
C14 C 0.37103(19) -0.01779(16) -0.03976(14) 0.0327 1.0000 Uani . U . . . .
C15 C 0.41482(19) 0.05945(17) -0.03442(13) 0.0313 1.0000 Uani . U . . . .
C16 C 0.37947(18) 0.12869(16) -0.00181(13) 0.0284 1.0000 Uani . U . . . .
C17 C 0.24582(18) 0.32374(15) 0.20915(12) 0.0288 1.0000 Uani . U . . . .
C18 C 0.2740(2) 0.25344(17) 0.22392(14) 0.0343 1.0000 Uani . U . . . .
C19 C 0.2673(2) 0.24250(19) 0.28406(14) 0.0401 1.0000 Uani . U . . . .
C20 C 0.2312(2) 0.2999(2) 0.32870(14) 0.0437 1.0000 Uani . U . . . .
C21 C 0.2032(2) 0.3691(2) 0.31428(14) 0.0415 1.0000 Uani . U . . . .
C22 C 0.2107(2) 0.38173(17) 0.25498(14) 0.0344 1.0000 Uani . U . . . .
C23 C 0.19038(19) 0.41442(15) 0.11709(12) 0.0288 1.0000 Uani . U . . . .
C24 C 0.0902(2) 0.39973(17) 0.10431(15) 0.0371 1.0000 Uani . U . . . .
C25 C 0.0353(2) 0.4589(2) 0.09041(17) 0.0458 1.0000 Uani . U . . . .
C26 C 0.0801(3) 0.53103(19) 0.08742(16) 0.0447 1.0000 Uani . U . . . .
C27 C 0.1788(3) 0.54593(18) 0.09920(16) 0.0437 1.0000 Uani . U . . . .
C28 C 0.2353(2) 0.48883(16) 0.11511(13) 0.0342 1.0000 Uani . U . . . .
C29 C 0.38519(18) 0.37456(15) 0.14870(13) 0.0292 1.0000 Uani . U . . . .
C30 C 0.4430(2) 0.41440(18) 0.21563(14) 0.0382 1.0000 Uani . U . . . .
C31 C 0.5419(2) 0.4361(2) 0.22996(15) 0.0464 1.0000 Uani . U . . . .
C32 C 0.5867(2) 0.4180(2) 0.17806(15) 0.0421 1.0000 Uani . U . . . .
C33 C 0.5293(2) 0.37968(17) 0.11086(14) 0.0347 1.0000 Uani . U . . . .
C34 C 0.43072(18) 0.36080(15) 0.09726(13) 0.0282 1.0000 Uani . U . . . .
C35 C 0.33072(18) 0.37332(15) -0.00355(12) 0.0272 1.0000 Uani . U . . . .
C36 C 0.3760(2) 0.45281(16) 0.00844(13) 0.0327 1.0000 Uani . U . . . .
C37 C 0.3299(2) 0.50149(17) -0.02567(14) 0.0364 1.0000 Uani . U . . . .
C38 C 0.2400(2) 0.46964(17) -0.07299(15) 0.0387 1.0000 Uani . U . . . .
C39 C 0.1951(2) 0.38905(17) -0.08543(14) 0.0349 1.0000 Uani . U . . . .
C40 C 0.23989(18) 0.33929(15) -0.05048(13) 0.0269 1.0000 Uani . U . . . .
C41 C 0.05460(18) 0.23149(16) -0.10528(14) 0.0307 1.0000 Uani . U . . . .
C42 C -0.0123(2) 0.24605(17) -0.06832(17) 0.0380 1.0000 Uani . U . . . .
C43 C -0.1087(2) 0.2446(2) -0.1004(2) 0.0531 1.0000 Uani . U . . . .
C44 C -0.1382(2) 0.2262(2) -0.1693(2) 0.0595 1.0000 Uani . U . . . .
C45 C -0.0724(3) 0.2113(2) -0.2070(2) 0.0596 1.0000 Uani . U . . . .
C46 C 0.0241(2) 0.2143(2) -0.17490(16) 0.0446 1.0000 Uani . U . . . .
C47 C 0.22489(18) 0.16346(15) -0.12019(12) 0.0264 1.0000 Uani . U . . . .
C48 C 0.18162(19) 0.08041(16) -0.14215(13) 0.0314 1.0000 Uani . U . . . .
C49 C 0.2174(2) 0.01876(18) -0.18443(14) 0.0396 1.0000 Uani . U . . . .
C50 C 0.2979(2) 0.0407(2) -0.20314(14) 0.0444 1.0000 Uani . U . . . .
C51 C 0.3418(2) 0.1223(2) -0.18153(15) 0.0430 1.0000 Uani . U . . . .
C52 C 0.30526(19) 0.18435(18) -0.14011(13) 0.0332 1.0000 Uani . U . . . .
C53 C 0.3990(2) 0.64078(17) 0.37323(15) 0.0374 1.0000 Uani . U . . . .
C54 C 0.3542(2) 0.6766(2) 0.42170(15) 0.0436 1.0000 Uani . U . . . .
C55 C 0.2569(2) 0.6812(2) 0.40217(17) 0.0494 1.0000 Uani . U . . . .
C56 C 0.2052(2) 0.6504(2) 0.33400(18) 0.0496 1.0000 Uani . U . . . .
C57 C 0.2516(2) 0.6158(2) 0.28601(16) 0.0469 1.0000 Uani . U . . . .
C58 C 0.3492(2) 0.61044(18) 0.30530(15) 0.0414 1.0000 Uani . U . . . .
C59 C 0.52620(19) 0.57291(16) 0.41032(13) 0.0307 1.0000 Uani . U . . . .
C60 C 0.4610(2) 0.50076(17) 0.39687(14) 0.0349 1.0000 Uani . U . . . .
C61 C 0.4986(2) 0.43662(17) 0.41324(15) 0.0395 1.0000 Uani . U . . . .
C62 C 0.5969(2) 0.44511(17) 0.44437(15) 0.0375 1.0000 Uani . U . . . .
C63 C 0.65622(19) 0.52029(15) 0.45826(12) 0.0291 1.0000 Uani . U . . . .
C64 C 0.76132(19) 0.53705(15) 0.49453(12) 0.0289 1.0000 Uani . U . . . .
C65 C 0.8076(2) 0.48008(16) 0.51944(14) 0.0333 1.0000 Uani . U . . . .
C66 C 0.9054(2) 0.50068(17) 0.55296(14) 0.0360 1.0000 Uani . U . . . .
C67 C 0.9553(2) 0.57725(18) 0.56089(15) 0.0367 1.0000 Uani . U . . . .
C68 C 0.9051(2) 0.62999(17) 0.53495(14) 0.0340 1.0000 Uani . U . . . .
C69 C 0.8588(2) 0.76800(17) 0.36734(14) 0.0344 1.0000 Uani . U . . . .
C70 C 0.8440(2) 0.81639(17) 0.32536(14) 0.0354 1.0000 Uani . U . . . .
C71 C 0.9151(3) 0.8806(2) 0.33360(18) 0.0532 1.0000 Uani . U . . . .
C72 C 1.0059(3) 0.8930(3) 0.3802(3) 0.0882 1.0000 Uani . U . . . .
C73 C 1.0229(3) 0.8424(3) 0.4197(3) 0.0896 1.0000 Uani . U . . . .
C74 C 0.9489(3) 0.7823(2) 0.41529(19) 0.0586 1.0000 Uani . U . . . .
C75 C 0.82742(19) 0.59397(17) 0.31981(13) 0.0330 1.0000 Uani . U . . . .
C76 C 0.8908(2) 0.6007(2) 0.28196(17) 0.0441 1.0000 Uani . U . . . .
C77 C 0.9318(3) 0.5328(2) 0.25313(18) 0.0536 1.0000 Uani . U . . . .
C78 C 0.9099(2) 0.4579(2) 0.26241(18) 0.0516 1.0000 Uani . U . . . .
C79 C 0.8465(2) 0.45128(19) 0.30005(16) 0.0463 1.0000 Uani . U . . . .
C80 C 0.8062(2) 0.51835(17) 0.32888(14) 0.0364 1.0000 Uani . U . . . .
C81 C 0.66734(18) 0.67806(16) 0.28862(13) 0.0298 1.0000 Uani . U . . . .
C82 C 0.6578(2) 0.63083(16) 0.22148(13) 0.0341 1.0000 Uani . U . . . .
C83 C 0.5759(2) 0.62565(17) 0.17006(14) 0.0377 1.0000 Uani . U . . . .
C84 C 0.5018(2) 0.66748(19) 0.18441(15) 0.0401 1.0000 Uani . U . . . .
C85 C 0.5108(2) 0.71632(19) 0.25083(15) 0.0396 1.0000 Uani . U . . . .
C86 C 0.5935(2) 0.72286(17) 0.30230(13) 0.0333 1.0000 Uani . U . . . .
C87 C 0.6561(2) 0.85067(17) 0.39181(14) 0.0363 1.0000 Uani . U . . . .
C88 C 0.6510(3) 0.90033(19) 0.35110(15) 0.0448 1.0000 Uani . U . . . .
C89 C 0.7093(3) 0.9767(2) 0.37623(17) 0.0576 1.0000 Uani . U . . . .
C90 C 0.7727(4) 1.0025(2) 0.43982(19) 0.0751 1.0000 Uani . U . . . .
C91 C 0.7747(3) 0.9545(2) 0.48119(17) 0.0577 1.0000 Uani . U . . . .
C92 C 0.7157(2) 0.87812(17) 0.45841(14) 0.0386 1.0000 Uani . U . . . .
C93 C 0.8040(2) 0.87241(16) 0.58996(14) 0.0335 1.0000 Uani . U . . . .
C94 C 0.9005(2) 0.86320(18) 0.59821(16) 0.0415 1.0000 Uani . U . . . .
C95 C 0.9714(2) 0.90934(19) 0.65885(17) 0.0451 1.0000 Uani . U . . . .
C96 C 0.9463(2) 0.96296(19) 0.71084(16) 0.0458 1.0000 Uani . U . . . .
C97 C 0.8510(2) 0.9737(2) 0.70335(15) 0.0456 1.0000 Uani . U . . . .
C98 C 0.7795(2) 0.92810(18) 0.64282(15) 0.0400 1.0000 Uani . U . . . .
C99 C 0.60233(19) 0.82600(16) 0.53421(13) 0.0326 1.0000 Uani . U . . . .
C100 C 0.5505(2) 0.8899(2) 0.52727(17) 0.0457 1.0000 Uani . U . . . .
C101 C 0.4760(3) 0.9038(2) 0.5562(2) 0.0543 1.0000 Uani . U . . . .
C102 C 0.4522(2) 0.8573(2) 0.59366(19) 0.0520 1.0000 Uani . U . . . .
C103 C 0.5014(2) 0.7933(2) 0.60028(16) 0.0444 1.0000 Uani . U . . . .
C104 C 0.5756(2) 0.77691(18) 0.57026(14) 0.0370 1.0000 Uani . U . . . .
C105 C 0.6404(4) 1.1516(4) 0.6386(3) 0.0516 0.5000 Uani D U . . . .
H11 H 0.0597 0.2031 0.2213 0.0438 1.0000 Uiso R . . . . .
H21 H -0.0504 0.2270 0.2860 0.0494 1.0000 Uiso R . . . . .
H31 H -0.2078 0.2443 0.2361 0.0495 1.0000 Uiso R . . . . .
H41 H -0.2499 0.2480 0.1266 0.0499 1.0000 Uiso R . . . . .
H51 H -0.1406 0.2220 0.0605 0.0417 1.0000 Uiso R . . . . .
H81 H -0.0318 0.0550 0.1152 0.0414 1.0000 Uiso R . . . . .
H91 H 0.0384 -0.0651 0.0955 0.0451 1.0000 Uiso R . . . . .
H101 H 0.1737 -0.0704 0.0533 0.0400 1.0000 Uiso R . . . . .
H131 H 0.2641 -0.0762 -0.0151 0.0374 1.0000 Uiso R . . . . .
H141 H 0.3933 -0.0663 -0.0618 0.0393 1.0000 Uiso R . . . . .
H151 H 0.4677 0.0652 -0.0525 0.0375 1.0000 Uiso R . . . . .
H161 H 0.4104 0.1819 0.0028 0.0340 1.0000 Uiso R . . . . .
H181 H 0.2975 0.2136 0.1929 0.0411 1.0000 Uiso R . . . . .
H191 H 0.2875 0.1957 0.2945 0.0482 1.0000 Uiso R . . . . .
H201 H 0.2257 0.2917 0.3693 0.0525 1.0000 Uiso R . . . . .
H211 H 0.1787 0.4082 0.3452 0.0498 1.0000 Uiso R . . . . .
H221 H 0.1919 0.4296 0.2456 0.0414 1.0000 Uiso R . . . . .
H241 H 0.0589 0.3493 0.1050 0.0446 1.0000 Uiso R . . . . .
H251 H -0.0329 0.4494 0.0831 0.0549 1.0000 Uiso R . . . . .
H261 H 0.0424 0.5706 0.0771 0.0537 1.0000 Uiso R . . . . .
H271 H 0.2089 0.5955 0.0965 0.0524 1.0000 Uiso R . . . . .
H281 H 0.3038 0.5003 0.1246 0.0410 1.0000 Uiso R . . . . .
H301 H 0.4136 0.4266 0.2516 0.0458 1.0000 Uiso R . . . . .
H311 H 0.5799 0.4635 0.2756 0.0556 1.0000 Uiso R . . . . .
H321 H 0.6551 0.4315 0.1881 0.0505 1.0000 Uiso R . . . . .
H331 H 0.5586 0.3668 0.0749 0.0417 1.0000 Uiso R . . . . .
H361 H 0.4384 0.4739 0.0400 0.0392 1.0000 Uiso R . . . . .
H371 H 0.3600 0.5566 -0.0167 0.0437 1.0000 Uiso R . . . . .
H381 H 0.2088 0.5027 -0.0970 0.0464 1.0000 Uiso R . . . . .
H391 H 0.1335 0.3677 -0.1180 0.0419 1.0000 Uiso R . . . . .
H421 H 0.0081 0.2571 -0.0207 0.0456 1.0000 Uiso R . . . . .
H431 H -0.1538 0.2563 -0.0747 0.0637 1.0000 Uiso R . . . . .
H441 H -0.2045 0.2235 -0.1916 0.0715 1.0000 Uiso R . . . . .
H451 H -0.0934 0.1991 -0.2547 0.0716 1.0000 Uiso R . . . . .
H461 H 0.0694 0.2046 -0.2006 0.0535 1.0000 Uiso R . . . . .
H481 H 0.1272 0.0656 -0.1282 0.0377 1.0000 Uiso R . . . . .
H491 H 0.1867 -0.0375 -0.2001 0.0475 1.0000 Uiso R . . . . .
H501 H 0.3232 -0.0010 -0.2312 0.0533 1.0000 Uiso R . . . . .
H511 H 0.3972 0.1365 -0.1948 0.0515 1.0000 Uiso R . . . . .
H521 H 0.3354 0.2406 -0.1256 0.0398 1.0000 Uiso R . . . . .
H541 H 0.3900 0.6980 0.4683 0.0523 1.0000 Uiso R . . . . .
H551 H 0.2254 0.7055 0.4354 0.0593 1.0000 Uiso R . . . . .
H561 H 0.1382 0.6531 0.3204 0.0596 1.0000 Uiso R . . . . .
H571 H 0.2163 0.5954 0.2393 0.0563 1.0000 Uiso R . . . . .
H581 H 0.3811 0.5863 0.2723 0.0497 1.0000 Uiso R . . . . .
H601 H 0.3935 0.4965 0.3772 0.0419 1.0000 Uiso R . . . . .
H611 H 0.4569 0.3859 0.4032 0.0474 1.0000 Uiso R . . . . .
H621 H 0.6232 0.4009 0.4559 0.0449 1.0000 Uiso R . . . . .
H651 H 0.7723 0.4279 0.5134 0.0399 1.0000 Uiso R . . . . .
H661 H 0.9382 0.4629 0.5704 0.0432 1.0000 Uiso R . . . . .
H671 H 1.0227 0.5928 0.5837 0.0440 1.0000 Uiso R . . . . .
H681 H 0.9394 0.6824 0.5406 0.0409 1.0000 Uiso R . . . . .
H701 H 0.7845 0.8049 0.2908 0.0424 1.0000 Uiso R . . . . .
H711 H 0.9022 0.9163 0.3077 0.0639 1.0000 Uiso R . . . . .
H721 H 1.0557 0.9359 0.3849 0.1060 1.0000 Uiso R . . . . .
H731 H 1.0855 0.8489 0.4498 0.1075 1.0000 Uiso R . . . . .
H741 H 0.9595 0.7508 0.4449 0.0702 1.0000 Uiso R . . . . .
H761 H 0.9065 0.6519 0.2756 0.0529 1.0000 Uiso R . . . . .
H771 H 0.9748 0.5379 0.2271 0.0644 1.0000 Uiso R . . . . .
H781 H 0.9380 0.4117 0.2432 0.0619 1.0000 Uiso R . . . . .
H791 H 0.8304 0.3999 0.3061 0.0556 1.0000 Uiso R . . . . .
H801 H 0.7637 0.5129 0.3552 0.0437 1.0000 Uiso R . . . . .
H821 H 0.7082 0.6018 0.2109 0.0409 1.0000 Uiso R . . . . .
H831 H 0.5706 0.5931 0.1246 0.0452 1.0000 Uiso R . . . . .
H841 H 0.4452 0.6629 0.1491 0.0481 1.0000 Uiso R . . . . .
H851 H 0.4601 0.7452 0.2610 0.0475 1.0000 Uiso R . . . . .
H881 H 0.6077 0.8816 0.3066 0.0538 1.0000 Uiso R . . . . .
H891 H 0.7056 1.0116 0.3494 0.0691 1.0000 Uiso R . . . . .
H901 H 0.8159 1.0538 0.4559 0.0901 1.0000 Uiso R . . . . .
H911 H 0.8174 0.9745 0.5260 0.0693 1.0000 Uiso R . . . . .
H941 H 0.9185 0.8254 0.5626 0.0498 1.0000 Uiso R . . . . .
H951 H 1.0373 0.9033 0.6638 0.0541 1.0000 Uiso R . . . . .
H961 H 0.9944 0.9929 0.7522 0.0550 1.0000 Uiso R . . . . .
H971 H 0.8338 1.0119 0.7392 0.0547 1.0000 Uiso R . . . . .
H981 H 0.7139 0.9353 0.6379 0.0480 1.0000 Uiso R . . . . .
H1001 H 0.5669 0.9235 0.5025 0.0548 1.0000 Uiso R . . . . .
H1011 H 0.4402 0.9462 0.5502 0.0651 1.0000 Uiso R . . . . .
H1021 H 0.4022 0.8692 0.6149 0.0624 1.0000 Uiso R . . . . .
H1031 H 0.4844 0.7605 0.6254 0.0533 1.0000 Uiso R . . . . .
H1041 H 0.6085 0.7322 0.5742 0.0443 1.0000 Uiso R . . . . .
H1051 H 0.6677 1.2083 0.6627 0.0618 0.5000 Uiso R . . . . .
H1052 H 0.5785 1.1477 0.6086 0.0618 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.080467(14)
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 . P1 . 2.2391(7) yes
Cu1 . P2 . 2.2599(7) yes
Cu1 . N1 . 2.076(2) yes
Cu1 . N2 . 2.094(2) yes
Cu2 . P4 . 2.2795(7) yes
Cu2 . P5 . 2.2453(7) yes
Cu2 . N3 . 2.116(2) yes
Cu2 . N4 . 2.063(2) yes
P1 . C17 . 1.825(3) yes
P1 . C23 . 1.828(3) yes
P1 . C29 . 1.835(3) yes
P2 . C40 . 1.832(2) yes
P2 . C41 . 1.821(3) yes
P2 . C47 . 1.823(2) yes
P3 . F1 . 1.6023(17) yes
P3 . F2 . 1.5977(19) yes
P3 . F3 . 1.583(2) yes
P3 . F4 . 1.6119(17) yes
P3 . F5 . 1.5977(19) yes
P3 . F6 . 1.592(2) yes
P4 . C69 . 1.820(3) yes
P4 . C75 . 1.835(3) yes
P4 . C81 . 1.834(3) yes
P5 . C92 . 1.818(3) yes
P5 . C93 . 1.840(3) yes
P5 . C99 . 1.819(3) yes
P6 . F7 . 1.584(2) yes
P6 . F8 . 1.568(3) yes
P6 . F9 . 1.571(3) yes
P6 . F10 . 1.5943(19) yes
P6 . F11 . 1.566(2) yes
P6 . F12 . 1.532(3) yes
Cl1 . C105 . 1.685(4) yes
Cl2 . C105 . 1.696(4) yes
N1 . C7 . 1.324(3) yes
N1 . C11 . 1.362(3) yes
N2 . C12 . 1.349(3) yes
N2 . C16 . 1.345(3) yes
N3 . C59 . 1.330(3) yes
N3 . C63 . 1.355(3) yes
N4 . C64 . 1.351(3) yes
N4 . C68 . 1.345(4) yes
O1 . C6 . 1.409(3) yes
O1 . C7 . 1.365(3) yes
O2 . C34 . 1.403(3) yes
O2 . C35 . 1.395(3) yes
O3 . C53 . 1.412(3) yes
O3 . C59 . 1.350(3) yes
O4 . C86 . 1.398(3) yes
O4 . C87 . 1.395(3) yes
C1 . C2 . 1.386(4) yes
C1 . C6 . 1.380(4) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.398(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.373(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.398(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.950 no
C7 . C8 . 1.400(4) yes
C8 . C9 . 1.378(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.387(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.388(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.477(3) yes
C12 . C13 . 1.389(4) yes
C13 . C14 . 1.384(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.382(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.392(4) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.408(4) yes
C17 . C22 . 1.399(4) yes
C18 . C19 . 1.392(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.387(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.386(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(4) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.390(4) yes
C23 . C28 . 1.404(4) yes
C24 . C25 . 1.400(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.377(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.372(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.396(4) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.401(4) yes
C29 . C34 . 1.394(4) yes
C30 . C31 . 1.378(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.396(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.401(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.371(4) yes
C33 . H331 . 0.950 no
C35 . C36 . 1.384(3) yes
C35 . C40 . 1.396(4) yes
C36 . C37 . 1.384(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.386(4) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.397(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.403(4) yes
C39 . H391 . 0.950 no
C41 . C42 . 1.388(4) yes
C41 . C46 . 1.387(4) yes
C42 . C43 . 1.390(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.370(6) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.386(6) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.384(4) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C47 . C48 . 1.396(4) yes
C47 . C52 . 1.389(4) yes
C48 . C49 . 1.398(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.380(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.377(5) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.400(4) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C53 . C54 . 1.377(4) yes
C53 . C58 . 1.376(4) yes
C54 . C55 . 1.380(5) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.387(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.380(5) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.388(5) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
C59 . C60 . 1.401(4) yes
C60 . C61 . 1.371(4) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.389(4) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.396(4) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.486(4) yes
C64 . C65 . 1.397(4) yes
C65 . C66 . 1.379(4) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.388(4) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.372(4) yes
C67 . H671 . 0.950 no
C68 . H681 . 0.950 no
C69 . C70 . 1.399(4) yes
C69 . C74 . 1.399(4) yes
C70 . C71 . 1.381(4) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.398(6) yes
C71 . H711 . 0.950 no
C72 . C73 . 1.391(6) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.388(5) yes
C73 . H731 . 0.950 no
C74 . H741 . 0.950 no
C75 . C76 . 1.388(4) yes
C75 . C80 . 1.394(4) yes
C76 . C77 . 1.397(5) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.386(5) yes
C77 . H771 . 0.950 no
C78 . C79 . 1.384(5) yes
C78 . H781 . 0.950 no
C79 . C80 . 1.380(4) yes
C79 . H791 . 0.950 no
C80 . H801 . 0.950 no
C81 . C82 . 1.395(4) yes
C81 . C86 . 1.403(4) yes
C82 . C83 . 1.385(4) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.382(4) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.391(4) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.388(4) yes
C85 . H851 . 0.950 no
C87 . C88 . 1.395(4) yes
C87 . C92 . 1.394(4) yes
C88 . C89 . 1.373(5) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.366(6) yes
C89 . H891 . 0.950 no
C90 . C91 . 1.386(5) yes
C90 . H901 . 0.950 no
C91 . C92 . 1.381(4) yes
C91 . H911 . 0.950 no
C93 . C94 . 1.389(4) yes
C93 . C98 . 1.390(4) yes
C94 . C95 . 1.402(4) yes
C94 . H941 . 0.950 no
C95 . C96 . 1.365(5) yes
C95 . H951 . 0.950 no
C96 . C97 . 1.380(5) yes
C96 . H961 . 0.950 no
C97 . C98 . 1.403(4) yes
C97 . H971 . 0.950 no
C98 . H981 . 0.950 no
C99 . C100 . 1.404(4) yes
C99 . C104 . 1.401(4) yes
C100 . C101 . 1.373(5) yes
C100 . H1001 . 0.950 no
C101 . C102 . 1.378(5) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.383(5) yes
C102 . H1021 . 0.950 no
C103 . C104 . 1.388(4) yes
C103 . H1031 . 0.950 no
C104 . H1041 . 0.950 no
C105 . H1051 . 0.950 no
C105 . H1052 . 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
P1 . Cu1 . P2 . 110.83(3) yes
P1 . Cu1 . N1 . 114.23(6) yes
P2 . Cu1 . N1 . 125.02(6) yes
P1 . Cu1 . N2 . 123.33(6) yes
P2 . Cu1 . N2 . 100.71(6) yes
N1 . Cu1 . N2 . 79.43(8) yes
P4 . Cu2 . P5 . 108.64(3) yes
P4 . Cu2 . N3 . 114.02(6) yes
P5 . Cu2 . N3 . 118.42(6) yes
P4 . Cu2 . N4 . 110.91(6) yes
P5 . Cu2 . N4 . 123.34(6) yes
N3 . Cu2 . N4 . 79.04(9) yes
Cu1 . P1 . C17 . 115.46(8) yes
Cu1 . P1 . C23 . 115.21(8) yes
C17 . P1 . C23 . 104.52(11) yes
Cu1 . P1 . C29 . 111.78(8) yes
C17 . P1 . C29 . 103.05(12) yes
C23 . P1 . C29 . 105.61(12) yes
Cu1 . P2 . C40 . 112.73(8) yes
Cu1 . P2 . C41 . 119.80(9) yes
C40 . P2 . C41 . 103.97(12) yes
Cu1 . P2 . C47 . 110.78(8) yes
C40 . P2 . C47 . 105.01(11) yes
C41 . P2 . C47 . 103.17(12) yes
F1 . P3 . F2 . 90.28(10) yes
F1 . P3 . F3 . 90.36(11) yes
F2 . P3 . F3 . 90.15(12) yes
F1 . P3 . F4 . 179.46(11) yes
F2 . P3 . F4 . 89.98(10) yes
F3 . P3 . F4 . 90.11(11) yes
F1 . P3 . F5 . 90.23(10) yes
F2 . P3 . F5 . 179.34(11) yes
F3 . P3 . F5 . 90.26(13) yes
F4 . P3 . F5 . 89.51(10) yes
F1 . P3 . F6 . 89.93(10) yes
F2 . P3 . F6 . 89.31(12) yes
F3 . P3 . F6 . 179.39(12) yes
F4 . P3 . F6 . 89.61(11) yes
F5 . P3 . F6 . 90.27(13) yes
Cu2 . P4 . C69 . 116.03(9) yes
Cu2 . P4 . C75 . 117.31(9) yes
C69 . P4 . C75 . 100.41(13) yes
Cu2 . P4 . C81 . 113.76(9) yes
C69 . P4 . C81 . 104.17(12) yes
C75 . P4 . C81 . 103.22(12) yes
Cu2 . P5 . C92 . 111.75(9) yes
Cu2 . P5 . C93 . 118.99(9) yes
C92 . P5 . C93 . 102.35(13) yes
Cu2 . P5 . C99 . 118.08(9) yes
C92 . P5 . C99 . 103.22(13) yes
C93 . P5 . C99 . 100.12(12) yes
F7 . P6 . F8 . 88.41(17) yes
F7 . P6 . F9 . 90.51(17) yes
F8 . P6 . F9 . 88.8(3) yes
F7 . P6 . F10 . 177.25(16) yes
F8 . P6 . F10 . 89.72(14) yes
F9 . P6 . F10 . 87.43(14) yes
F7 . P6 . F11 . 91.16(14) yes
F8 . P6 . F11 . 87.92(18) yes
F9 . P6 . F11 . 176.3(3) yes
F10 . P6 . F11 . 90.79(11) yes
F7 . P6 . F12 . 91.82(17) yes
F8 . P6 . F12 . 178.8(2) yes
F9 . P6 . F12 . 90.0(3) yes
F10 . P6 . F12 . 90.00(13) yes
F11 . P6 . F12 . 93.3(2) yes
Cu1 . N1 . C7 . 127.33(17) yes
Cu1 . N1 . C11 . 114.13(16) yes
C7 . N1 . C11 . 118.3(2) yes
Cu1 . N2 . C12 . 112.73(16) yes
Cu1 . N2 . C16 . 126.40(16) yes
C12 . N2 . C16 . 117.7(2) yes
Cu2 . N3 . C59 . 128.21(17) yes
Cu2 . N3 . C63 . 113.22(17) yes
C59 . N3 . C63 . 118.4(2) yes
Cu2 . N4 . C64 . 115.46(17) yes
Cu2 . N4 . C68 . 126.45(18) yes
C64 . N4 . C68 . 117.9(2) yes
C6 . O1 . C7 . 117.17(19) yes
C34 . O2 . C35 . 116.64(18) yes
C53 . O3 . C59 . 117.7(2) yes
C86 . O4 . C87 . 115.9(2) yes
C2 . C1 . C6 . 119.5(3) yes
C2 . C1 . H11 . 120.2 no
C6 . C1 . H11 . 120.2 no
C1 . C2 . C3 . 119.4(3) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 120.3(3) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 120.8(3) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 118.0(3) yes
C4 . C5 . H51 . 121.0 no
C6 . C5 . H51 . 121.0 no
O1 . C6 . C5 . 117.2(2) yes
O1 . C6 . C1 . 121.0(2) yes
C5 . C6 . C1 . 121.8(2) yes
O1 . C7 . N1 . 113.1(2) yes
O1 . C7 . C8 . 123.3(2) yes
N1 . C7 . C8 . 123.5(2) yes
C7 . C8 . C9 . 117.4(2) yes
C7 . C8 . H81 . 121.3 no
C9 . C8 . H81 . 121.3 no
C8 . C9 . C10 . 120.4(2) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 118.3(2) yes
C9 . C10 . H101 . 120.9 no
C11 . C10 . H101 . 120.9 no
C10 . C11 . N1 . 122.0(2) yes
C10 . C11 . C12 . 122.8(2) yes
N1 . C11 . C12 . 115.2(2) yes
C11 . C12 . N2 . 115.8(2) yes
C11 . C12 . C13 . 121.8(2) yes
N2 . C12 . C13 . 122.4(2) yes
C12 . C13 . C14 . 119.2(2) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 119.2(2) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 118.3(2) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 120.9 no
C15 . C16 . N2 . 123.2(2) yes
C15 . C16 . H161 . 118.4 no
N2 . C16 . H161 . 118.4 no
P1 . C17 . C18 . 116.17(19) yes
P1 . C17 . C22 . 124.3(2) yes
C18 . C17 . C22 . 119.5(2) yes
C17 . C18 . C19 . 119.8(3) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 120.2(3) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.5(3) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 119.7 no
C17 . C22 . C21 . 119.8(3) yes
C17 . C22 . H221 . 120.1 no
C21 . C22 . H221 . 120.1 no
P1 . C23 . C24 . 117.9(2) yes
P1 . C23 . C28 . 122.7(2) yes
C24 . C23 . C28 . 119.1(2) yes
C23 . C24 . C25 . 120.3(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.0(3) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 120.3(3) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 120.6(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.7 no
C23 . C28 . C27 . 119.6(3) yes
C23 . C28 . H281 . 120.2 no
C27 . C28 . H281 . 120.2 no
P1 . C29 . C30 . 122.0(2) yes
P1 . C29 . C34 . 119.99(19) yes
C30 . C29 . C34 . 117.7(2) yes
C29 . C30 . C31 . 120.8(3) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 120.6(3) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.7 no
C31 . C32 . C33 . 119.0(3) yes
C31 . C32 . H321 . 120.5 no
C33 . C32 . H321 . 120.5 no
C32 . C33 . C34 . 119.7(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.1 no
O2 . C34 . C29 . 118.9(2) yes
O2 . C34 . C33 . 118.9(2) yes
C29 . C34 . C33 . 122.1(2) yes
O2 . C35 . C36 . 121.7(2) yes
O2 . C35 . C40 . 116.3(2) yes
C36 . C35 . C40 . 122.0(2) yes
C35 . C36 . C37 . 119.8(3) yes
C35 . C36 . H361 . 120.1 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 119.9(2) yes
C36 . C37 . H371 . 120.1 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.1(3) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 120.9(3) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 119.6 no
P2 . C40 . C39 . 122.8(2) yes
P2 . C40 . C35 . 119.59(18) yes
C39 . C40 . C35 . 117.4(2) yes
P2 . C41 . C42 . 117.4(2) yes
P2 . C41 . C46 . 123.2(2) yes
C42 . C41 . C46 . 119.4(3) yes
C41 . C42 . C43 . 120.5(3) yes
C41 . C42 . H421 . 119.8 no
C43 . C42 . H421 . 119.7 no
C42 . C43 . C44 . 119.5(3) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 120.7(3) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 119.7 no
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.1 no
C41 . C46 . C45 . 120.0(3) yes
C41 . C46 . H461 . 120.0 no
C45 . C46 . H461 . 120.0 no
P2 . C47 . C48 . 116.94(19) yes
P2 . C47 . C52 . 123.5(2) yes
C48 . C47 . C52 . 119.2(2) yes
C47 . C48 . C49 . 120.8(3) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 119.1(3) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 120.8(3) yes
C49 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 119.6 no
C50 . C51 . C52 . 120.2(3) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 119.9 no
C51 . C52 . C47 . 119.9(3) yes
C51 . C52 . H521 . 120.1 no
C47 . C52 . H521 . 120.1 no
O3 . C53 . C54 . 119.2(3) yes
O3 . C53 . C58 . 119.3(3) yes
C54 . C53 . C58 . 121.5(3) yes
C53 . C54 . C55 . 119.6(3) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 119.9(3) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 120.1 no
C55 . C56 . C57 . 119.8(3) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 120.1 no
C56 . C57 . C58 . 120.7(3) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 119.7 no
C57 . C58 . C53 . 118.6(3) yes
C57 . C58 . H581 . 120.7 no
C53 . C58 . H581 . 120.7 no
O3 . C59 . N3 . 113.3(2) yes
O3 . C59 . C60 . 123.1(2) yes
N3 . C59 . C60 . 123.6(2) yes
C59 . C60 . C61 . 117.3(3) yes
C59 . C60 . H601 . 121.3 no
C61 . C60 . H601 . 121.3 no
C60 . C61 . C62 . 120.6(3) yes
C60 . C61 . H611 . 119.7 no
C62 . C61 . H611 . 119.7 no
C61 . C62 . C63 . 118.3(3) yes
C61 . C62 . H621 . 120.8 no
C63 . C62 . H621 . 120.8 no
C62 . C63 . N3 . 121.7(2) yes
C62 . C63 . C64 . 122.4(2) yes
N3 . C63 . C64 . 115.8(2) yes
C63 . C64 . N4 . 115.6(2) yes
C63 . C64 . C65 . 122.7(2) yes
N4 . C64 . C65 . 121.8(2) yes
C64 . C65 . C66 . 119.0(2) yes
C64 . C65 . H651 . 120.5 no
C66 . C65 . H651 . 120.5 no
C65 . C66 . C67 . 119.3(2) yes
C65 . C66 . H661 . 120.4 no
C67 . C66 . H661 . 120.4 no
C66 . C67 . C68 . 118.5(3) yes
C66 . C67 . H671 . 120.8 no
C68 . C67 . H671 . 120.8 no
C67 . C68 . N4 . 123.5(3) yes
C67 . C68 . H681 . 118.2 no
N4 . C68 . H681 . 118.2 no
P4 . C69 . C70 . 123.7(2) yes
P4 . C69 . C74 . 117.0(2) yes
C70 . C69 . C74 . 119.1(3) yes
C69 . C70 . C71 . 120.7(3) yes
C69 . C70 . H701 . 119.7 no
C71 . C70 . H701 . 119.7 no
C70 . C71 . C72 . 119.9(3) yes
C70 . C71 . H711 . 120.1 no
C72 . C71 . H711 . 120.1 no
C71 . C72 . C73 . 119.7(3) yes
C71 . C72 . H721 . 120.2 no
C73 . C72 . H721 . 120.2 no
C72 . C73 . C74 . 120.3(4) yes
C72 . C73 . H731 . 119.9 no
C74 . C73 . H731 . 119.9 no
C69 . C74 . C73 . 120.1(3) yes
C69 . C74 . H741 . 120.0 no
C73 . C74 . H741 . 119.9 no
P4 . C75 . C76 . 122.8(2) yes
P4 . C75 . C80 . 118.6(2) yes
C76 . C75 . C80 . 118.6(3) yes
C75 . C76 . C77 . 120.6(3) yes
C75 . C76 . H761 . 119.7 no
C77 . C76 . H761 . 119.7 no
C76 . C77 . C78 . 120.2(3) yes
C76 . C77 . H771 . 119.9 no
C78 . C77 . H771 . 119.9 no
C77 . C78 . C79 . 119.2(3) yes
C77 . C78 . H781 . 120.4 no
C79 . C78 . H781 . 120.4 no
C78 . C79 . C80 . 120.8(3) yes
C78 . C79 . H791 . 119.6 no
C80 . C79 . H791 . 119.6 no
C75 . C80 . C79 . 120.7(3) yes
C75 . C80 . H801 . 119.7 no
C79 . C80 . H801 . 119.7 no
P4 . C81 . C82 . 122.1(2) yes
P4 . C81 . C86 . 119.7(2) yes
C82 . C81 . C86 . 118.2(2) yes
C81 . C82 . C83 . 120.9(3) yes
C81 . C82 . H821 . 119.5 no
C83 . C82 . H821 . 119.5 no
C82 . C83 . C84 . 120.5(3) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 119.8 no
C83 . C84 . C85 . 119.6(3) yes
C83 . C84 . H841 . 120.2 no
C85 . C84 . H841 . 120.2 no
C84 . C85 . C86 . 120.1(3) yes
C84 . C85 . H851 . 119.9 no
C86 . C85 . H851 . 119.9 no
C81 . C86 . O4 . 120.8(2) yes
C81 . C86 . C85 . 120.7(3) yes
O4 . C86 . C85 . 118.5(2) yes
O4 . C87 . C88 . 121.6(3) yes
O4 . C87 . C92 . 116.8(2) yes
C88 . C87 . C92 . 121.6(3) yes
C87 . C88 . C89 . 119.2(3) yes
C87 . C88 . H881 . 120.4 no
C89 . C88 . H881 . 120.4 no
C88 . C89 . C90 . 120.0(3) yes
C88 . C89 . H891 . 120.0 no
C90 . C89 . H891 . 120.0 no
C89 . C90 . C91 . 120.6(3) yes
C89 . C90 . H901 . 119.7 no
C91 . C90 . H901 . 119.7 no
C90 . C91 . C92 . 121.1(3) yes
C90 . C91 . H911 . 119.5 no
C92 . C91 . H911 . 119.4 no
P5 . C92 . C87 . 118.7(2) yes
P5 . C92 . C91 . 124.0(2) yes
C87 . C92 . C91 . 117.3(3) yes
P5 . C93 . C94 . 119.2(2) yes
P5 . C93 . C98 . 122.1(2) yes
C94 . C93 . C98 . 118.7(3) yes
C93 . C94 . C95 . 120.4(3) yes
C93 . C94 . H941 . 119.8 no
C95 . C94 . H941 . 119.8 no
C94 . C95 . C96 . 120.4(3) yes
C94 . C95 . H951 . 119.8 no
C96 . C95 . H951 . 119.8 no
C95 . C96 . C97 . 120.1(3) yes
C95 . C96 . H961 . 120.0 no
C97 . C96 . H961 . 120.0 no
C96 . C97 . C98 . 120.0(3) yes
C96 . C97 . H971 . 120.0 no
C98 . C97 . H971 . 120.0 no
C97 . C98 . C93 . 120.4(3) yes
C97 . C98 . H981 . 119.8 no
C93 . C98 . H981 . 119.8 no
P5 . C99 . C100 . 123.8(2) yes
P5 . C99 . C104 . 117.0(2) yes
C100 . C99 . C104 . 118.7(3) yes
C99 . C100 . C101 . 120.0(3) yes
C99 . C100 . H1001 . 120.0 no
C101 . C100 . H1001 . 120.0 no
C100 . C101 . C102 . 121.1(3) yes
C100 . C101 . H1011 . 119.4 no
C102 . C101 . H1011 . 119.4 no
C101 . C102 . C103 . 119.8(3) yes
C101 . C102 . H1021 . 120.1 no
C103 . C102 . H1021 . 120.1 no
C102 . C103 . C104 . 120.1(3) yes
C102 . C103 . H1031 . 120.0 no
C104 . C103 . H1031 . 120.0 no
C99 . C104 . C103 . 120.3(3) yes
C99 . C104 . H1041 . 119.9 no
C103 . C104 . H1041 . 119.9 no
Cl2 . C105 . Cl1 . 114.8(3) yes
Cl2 . C105 . H1051 . 108.1 no
Cl1 . C105 . H1051 . 108.1 no
Cl2 . C105 . H1052 . 108.2 no
Cl1 . C105 . H1052 . 108.2 no
H1051 . C105 . H1052 . 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 -3 2 x .

_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_ALM035_123K
_database_code_depnum_ccdc_archive 'CCDC 1562453'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-27
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm035_123k_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;
#end of refcif 



_cell_length_a                   9.8131(14)
_cell_length_b                   28.886(4)
_cell_length_c                   16.433(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.040(6)
_cell_angle_gamma                90
_cell_volume                     4538.0(12)

_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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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 = C52 H40 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.48 Fooo =   2072.00 Mu =     26.81 M =   1011.42
# Found Formula = C52 H40 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.48 FOOO =   2072.00 Mu =     26.81 M =   1011.42

_chemical_formula_sum            'C52 H40 Cu1 F6 N2 O1 P3 S1'
_chemical_formula_moiety         'C52 H40 Cu1 F6 N2 O1 P3 S1'
_chemical_formula_weight         1011.42


_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.800

_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    2.681

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.87
_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        '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            30102
_reflns_number_total             8311
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8311 
# Theoretical number of reflections is about 17362 


_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         70.451
_diffrn_measured_fraction_theta_max 0.958

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              35
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_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         -0.60
_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>-3.0\s(I)
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_number_parameters     595
_oxford_refine_ls_R_factor_ref   0.0385
_refine_ls_wR_factor_ref         0.0861
_refine_ls_goodness_of_fit_ref   0.9970
_refine_ls_shift/su_max          0.0012844
_refine_ls_shift/su_mean         0.0000507


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8272
_refine_ls_R_factor_all          0.0386
_refine_ls_wR_factor_all         0.0861

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8050
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0859

# 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: 
 4.15 5.17 1.27 
;

# 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
C1 C 0.9002(2) 0.17729(8) 0.13166(14) 0.0272 1.0000 Uani . . . . . .
C2 C 0.9359(3) 0.13084(8) 0.13849(16) 0.0370 1.0000 Uani . . . . . .
C3 C 1.0734(3) 0.11744(8) 0.15891(15) 0.0380 1.0000 Uani . . . . . .
C4 C 1.1784(3) 0.15034(9) 0.17388(14) 0.0345 1.0000 Uani . . . . . .
C5 C 1.1447(2) 0.19677(8) 0.16832(14) 0.0285 1.0000 Uani . . . . . .
C6 C 1.0053(2) 0.21021(7) 0.14703(13) 0.0217 1.0000 Uani . . . . . .
C7 C 1.0462(2) 0.29944(7) 0.08911(13) 0.0203 1.0000 Uani . . . . . .
C8 C 1.1029(2) 0.27950(8) 0.02707(13) 0.0237 1.0000 Uani . . . . . .
C9 C 1.1627(2) 0.30809(8) -0.02182(13) 0.0262 1.0000 Uani . . . . . .
C10 C 1.1662(2) 0.35551(8) -0.00867(13) 0.0240 1.0000 Uani . . . . . .
C11 C 1.1087(2) 0.37312(7) 0.05474(12) 0.0189 1.0000 Uani . . . . . .
C12 C 1.1096(2) 0.42332(7) 0.07427(12) 0.0182 1.0000 Uani . . . . . .
C13 C 1.1767(2) 0.45549(8) 0.03376(13) 0.0229 1.0000 Uani . . . . . .
C14 C 1.1799(2) 0.50157(8) 0.05758(14) 0.0265 1.0000 Uani . . . . . .
C15 C 1.1152(2) 0.51426(8) 0.12065(15) 0.0270 1.0000 Uani . . . . . .
C16 C 1.0478(2) 0.48069(7) 0.15663(13) 0.0225 1.0000 Uani . . . . . .
C17 C 1.1431(2) 0.32109(7) 0.35384(13) 0.0195 1.0000 Uani . . . . . .
C18 C 1.2401(2) 0.31148(8) 0.30566(14) 0.0240 1.0000 Uani . . . . . .
C19 C 1.3217(2) 0.27181(9) 0.32041(16) 0.0318 1.0000 Uani . . . . . .
C20 C 1.3060(3) 0.24117(9) 0.38233(17) 0.0364 1.0000 Uani . . . . . .
C21 C 1.2129(3) 0.25061(9) 0.43124(17) 0.0398 1.0000 Uani . . . . . .
C22 C 1.1317(2) 0.29050(8) 0.41742(15) 0.0287 1.0000 Uani . . . . . .
C23 C 1.1322(2) 0.41884(7) 0.38645(12) 0.0197 1.0000 Uani . . . . . .
C24 C 1.2656(2) 0.41315(8) 0.43622(14) 0.0265 1.0000 Uani . . . . . .
C25 C 1.3358(3) 0.45059(9) 0.47975(15) 0.0337 1.0000 Uani . . . . . .
C26 C 1.2734(3) 0.49363(8) 0.47482(14) 0.0327 1.0000 Uani . . . . . .
C27 C 1.1409(3) 0.49965(8) 0.42530(15) 0.0322 1.0000 Uani . . . . . .
C28 C 1.0712(2) 0.46267(8) 0.38065(13) 0.0258 1.0000 Uani . . . . . .
C29 C 0.8927(2) 0.36284(7) 0.38358(12) 0.0179 1.0000 Uani . . . . . .
C30 C 0.8883(2) 0.38529(8) 0.45811(13) 0.0237 1.0000 Uani . . . . . .
C31 C 0.7741(2) 0.37952(8) 0.49420(14) 0.0268 1.0000 Uani . . . . . .
C32 C 0.6633(2) 0.35152(8) 0.45606(14) 0.0253 1.0000 Uani . . . . . .
C33 C 0.6667(2) 0.32794(7) 0.38314(13) 0.0222 1.0000 Uani . . . . . .
C34 C 0.7821(2) 0.33344(7) 0.34842(12) 0.0168 1.0000 Uani . . . . . .
C35 C 0.6856(2) 0.29384(7) 0.21931(12) 0.0176 1.0000 Uani . . . . . .
C36 C 0.6364(2) 0.24913(7) 0.22315(13) 0.0218 1.0000 Uani . . . . . .
C37 C 0.5323(2) 0.23237(7) 0.15831(14) 0.0238 1.0000 Uani . . . . . .
C38 C 0.4780(2) 0.26043(7) 0.09050(14) 0.0235 1.0000 Uani . . . . . .
C39 C 0.5286(2) 0.30513(7) 0.08652(13) 0.0209 1.0000 Uani . . . . . .
C40 C 0.6343(2) 0.32263(7) 0.15078(12) 0.0165 1.0000 Uani . . . . . .
C41 C 0.6137(2) 0.41572(7) 0.20405(12) 0.0170 1.0000 Uani . . . . . .
C42 C 0.6713(2) 0.45694(7) 0.23927(13) 0.0236 1.0000 Uani . . . . . .
C43 C 0.5958(3) 0.48566(8) 0.28117(15) 0.0311 1.0000 Uani . . . . . .
C44 C 0.4630(3) 0.47312(8) 0.28833(15) 0.0308 1.0000 Uani . . . . . .
C45 C 0.4042(2) 0.43228(8) 0.25262(15) 0.0278 1.0000 Uani . . . . . .
C46 C 0.4794(2) 0.40354(7) 0.21125(13) 0.0227 1.0000 Uani . . . . . .
C47 C 0.6459(2) 0.39663(7) 0.03810(12) 0.0181 1.0000 Uani . . . . . .
C48 C 0.7080(2) 0.37659(7) -0.02174(13) 0.0237 1.0000 Uani . . . . . .
C49 C 0.6570(3) 0.38575(8) -0.10585(14) 0.0307 1.0000 Uani . . . . . .
C50 C 0.5465(3) 0.41590(9) -0.13092(14) 0.0313 1.0000 Uani . . . . . .
C51 C 0.4868(2) 0.43712(8) -0.07221(14) 0.0292 1.0000 Uani . . . . . .
C52 C 0.5353(2) 0.42746(8) 0.01240(13) 0.0229 1.0000 Uani . . . . . .
Cu1 Cu 0.95252(3) 0.382309(10) 0.187333(17) 0.0158 1.0000 Uani . . . . . .
P2 P 0.71437(5) 0.379884(16) 0.14704(3) 0.0147 1.0000 Uani . . . . . .
O1 O 0.80015(14) 0.30866(5) 0.27964(8) 0.0186 1.0000 Uani . . . . . .
P1 P 1.03141(5) 0.371639(17) 0.32689(3) 0.0158 1.0000 Uani . . . . . .
N2 N 1.04415(17) 0.43593(6) 0.13502(10) 0.0186 1.0000 Uani . . . . . .
N1 N 1.04822(16) 0.34552(6) 0.10316(10) 0.0169 1.0000 Uani . . . . . .
S1 S 0.95554(6) 0.269042(17) 0.15255(4) 0.0258 1.0000 Uani . . . . . .
P3 P 1.09356(6) 0.40288(2) -0.25357(4) 0.0260 1.0000 Uani . . . . . .
F2 F 1.13248(16) 0.42754(5) -0.16409(9) 0.0405 1.0000 Uani . . . . . .
F3 F 1.1512(2) 0.44678(7) -0.29349(12) 0.0712 1.0000 Uani . . . . . .
F4 F 1.0547(2) 0.37917(6) -0.34351(9) 0.0507 1.0000 Uani . . . . . .
F5 F 1.0312(2) 0.35943(6) -0.21443(10) 0.0547 1.0000 Uani . . . . . .
F6 F 0.94304(16) 0.42651(6) -0.27195(10) 0.0474 1.0000 Uani . . . . . .
F1 F 1.2409(2) 0.37889(9) -0.23443(14) 0.0790 1.0000 Uani . . . . . .
H11 H 0.8043 0.1859 0.1161 0.0326 1.0000 Uiso R . . . . .
H21 H 0.8643 0.1081 0.1316 0.0446 1.0000 Uiso R . . . . .
H31 H 1.0963 0.0854 0.1616 0.0395 1.0000 Uiso R . . . . .
H41 H 1.2735 0.1408 0.1872 0.0436 1.0000 Uiso R . . . . .
H51 H 1.2179 0.2190 0.1792 0.0332 1.0000 Uiso R . . . . .
H81 H 1.0997 0.2470 0.0185 0.0300 1.0000 Uiso R . . . . .
H91 H 1.2023 0.2953 -0.0645 0.0328 1.0000 Uiso R . . . . .
H101 H 1.2102 0.3755 -0.0409 0.0308 1.0000 Uiso R . . . . .
H131 H 1.2229 0.4456 -0.0082 0.0270 1.0000 Uiso R . . . . .
H141 H 1.2242 0.5240 0.0301 0.0314 1.0000 Uiso R . . . . .
H151 H 1.1168 0.5455 0.1388 0.0312 1.0000 Uiso R . . . . .
H161 H 1.0015 0.4898 0.1990 0.0274 1.0000 Uiso R . . . . .
H181 H 1.2491 0.3322 0.2623 0.0264 1.0000 Uiso R . . . . .
H191 H 1.3868 0.2657 0.2868 0.0379 1.0000 Uiso R . . . . .
H201 H 1.3599 0.2136 0.3910 0.0433 1.0000 Uiso R . . . . .
H211 H 1.2042 0.2302 0.4751 0.0470 1.0000 Uiso R . . . . .
H221 H 1.0673 0.2971 0.4512 0.0325 1.0000 Uiso R . . . . .
H241 H 1.3080 0.3834 0.4407 0.0300 1.0000 Uiso R . . . . .
H251 H 1.4274 0.4464 0.5131 0.0429 1.0000 Uiso R . . . . .
H261 H 1.3213 0.5192 0.5048 0.0386 1.0000 Uiso R . . . . .
H271 H 1.0956 0.5289 0.4223 0.0361 1.0000 Uiso R . . . . .
H281 H 0.9818 0.4671 0.3446 0.0308 1.0000 Uiso R . . . . .
H301 H 0.9644 0.4040 0.4856 0.0311 1.0000 Uiso R . . . . .
H311 H 0.7687 0.3954 0.5440 0.0326 1.0000 Uiso R . . . . .
H321 H 0.5842 0.3482 0.4799 0.0276 1.0000 Uiso R . . . . .
H331 H 0.5923 0.3079 0.3582 0.0237 1.0000 Uiso R . . . . .
H361 H 0.6737 0.2300 0.2700 0.0246 1.0000 Uiso R . . . . .
H371 H 0.4991 0.2016 0.1606 0.0275 1.0000 Uiso R . . . . .
H381 H 0.4055 0.2490 0.0466 0.0283 1.0000 Uiso R . . . . .
H391 H 0.4896 0.3242 0.0400 0.0250 1.0000 Uiso R . . . . .
H421 H 0.7632 0.4655 0.2356 0.0287 1.0000 Uiso R . . . . .
H431 H 0.6354 0.5139 0.3050 0.0348 1.0000 Uiso R . . . . .
H441 H 0.4134 0.4929 0.3178 0.0380 1.0000 Uiso R . . . . .
H451 H 0.3117 0.4243 0.2560 0.0358 1.0000 Uiso R . . . . .
H461 H 0.4391 0.3756 0.1862 0.0295 1.0000 Uiso R . . . . .
H481 H 0.7877 0.3573 -0.0048 0.0300 1.0000 Uiso R . . . . .
H491 H 0.6974 0.3714 -0.1469 0.0401 1.0000 Uiso R . . . . .
H501 H 0.5099 0.4215 -0.1887 0.0366 1.0000 Uiso R . . . . .
H511 H 0.4117 0.4583 -0.0894 0.0344 1.0000 Uiso R . . . . .
H521 H 0.4919 0.4415 0.0523 0.0288 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.096089(16)
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
C1 . C2 . 1.385(3) yes
C1 . C6 . 1.384(3) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.370(4) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.383(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.379(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.389(3) yes
C5 . H51 . 0.950 no
C6 . S1 . 1.776(2) yes
C7 . C8 . 1.391(3) yes
C7 . N1 . 1.350(3) yes
C7 . S1 . 1.752(2) yes
C8 . C9 . 1.373(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.386(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.388(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.485(3) yes
C11 . N1 . 1.355(3) yes
C12 . C13 . 1.392(3) yes
C12 . N2 . 1.353(3) yes
C13 . C14 . 1.386(3) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.382(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.380(3) yes
C15 . H151 . 0.950 no
C16 . N2 . 1.339(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.396(3) yes
C17 . C22 . 1.392(3) yes
C17 . P1 . 1.820(2) yes
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.383(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.374(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(3) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.388(3) yes
C23 . C28 . 1.395(3) yes
C23 . P1 . 1.833(2) yes
C24 . C25 . 1.391(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.380(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.380(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.386(3) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.395(3) yes
C29 . C34 . 1.396(3) yes
C29 . P1 . 1.833(2) yes
C30 . C31 . 1.391(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.386(3) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.385(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.388(3) yes
C33 . H331 . 0.950 no
C34 . O1 . 1.383(2) yes
C35 . C36 . 1.385(3) yes
C35 . C40 . 1.399(3) yes
C35 . O1 . 1.388(2) yes
C36 . C37 . 1.386(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.384(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.390(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.398(3) yes
C39 . H391 . 0.950 no
C40 . P2 . 1.838(2) yes
C41 . C42 . 1.387(3) yes
C41 . C46 . 1.395(3) yes
C41 . P2 . 1.828(2) yes
C42 . C43 . 1.393(3) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.383(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.384(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.387(3) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C47 . C48 . 1.395(3) yes
C47 . C52 . 1.393(3) yes
C47 . P2 . 1.830(2) yes
C48 . C49 . 1.385(3) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.380(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.380(3) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.393(3) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
Cu1 . P2 . 2.2818(6) yes
Cu1 . P1 . 2.2699(6) yes
Cu1 . N2 . 2.0725(17) yes
Cu1 . N1 . 2.1239(16) yes
P3 . F2 . 1.6008(14) yes
P3 . F3 . 1.5892(18) yes
P3 . F4 . 1.5951(15) yes
P3 . F5 . 1.5939(16) yes
P3 . F6 . 1.5929(16) yes
P3 . F1 . 1.5701(18) 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
C2 . C1 . C6 . 119.1(2) yes
C2 . C1 . H11 . 119.5 no
C6 . C1 . H11 . 121.4 no
C1 . C2 . C3 . 120.7(2) yes
C1 . C2 . H21 . 119.6 no
C3 . C2 . H21 . 119.6 no
C2 . C3 . C4 . 120.2(2) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.9(2) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 119.8(2) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . C1 . 120.3(2) yes
C5 . C6 . S1 . 121.40(17) yes
C1 . C6 . S1 . 117.71(17) yes
C8 . C7 . N1 . 122.73(19) yes
C8 . C7 . S1 . 124.69(17) yes
N1 . C7 . S1 . 112.46(15) yes
C7 . C8 . C9 . 118.3(2) yes
C7 . C8 . H81 . 120.9 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . C10 . 120.1(2) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . C11 . 118.7(2) yes
C9 . C10 . H101 . 120.7 no
C11 . C10 . H101 . 120.6 no
C10 . C11 . C12 . 122.47(19) yes
C10 . C11 . N1 . 122.08(19) yes
C12 . C11 . N1 . 115.45(17) yes
C11 . C12 . C13 . 121.91(18) yes
C11 . C12 . N2 . 116.23(17) yes
C13 . C12 . N2 . 121.85(19) yes
C12 . C13 . C14 . 119.26(19) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 118.8(2) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.8 no
C14 . C15 . C16 . 118.7(2) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 120.6 no
C15 . C16 . N2 . 123.5(2) yes
C15 . C16 . H161 . 118.3 no
N2 . C16 . H161 . 118.2 no
C18 . C17 . C22 . 118.7(2) yes
C18 . C17 . P1 . 118.15(16) yes
C22 . C17 . P1 . 123.07(16) yes
C17 . C18 . C19 . 120.4(2) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 120.1(2) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 120.2(2) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 120.1(2) yes
C20 . C21 . H211 . 120.5 no
C22 . C21 . H211 . 119.4 no
C17 . C22 . C21 . 120.5(2) yes
C17 . C22 . H221 . 119.2 no
C21 . C22 . H221 . 120.2 no
C24 . C23 . C28 . 118.78(19) yes
C24 . C23 . P1 . 123.38(17) yes
C28 . C23 . P1 . 117.84(16) yes
C23 . C24 . C25 . 120.2(2) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 120.6(2) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 119.6(2) yes
C25 . C26 . H261 . 120.6 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.1(2) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 119.2 no
C23 . C28 . C27 . 120.7(2) yes
C23 . C28 . H281 . 119.1 no
C27 . C28 . H281 . 120.2 no
C30 . C29 . C34 . 118.10(18) yes
C30 . C29 . P1 . 123.74(16) yes
C34 . C29 . P1 . 118.11(15) yes
C29 . C30 . C31 . 120.4(2) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . C32 . 120.1(2) yes
C30 . C31 . H311 . 121.0 no
C32 . C31 . H311 . 118.8 no
C31 . C32 . C33 . 120.59(19) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 119.3 no
C32 . C33 . C34 . 118.71(19) yes
C32 . C33 . H331 . 120.5 no
C34 . C33 . H331 . 120.8 no
C29 . C34 . C33 . 121.99(18) yes
C29 . C34 . O1 . 114.98(16) yes
C33 . C34 . O1 . 122.94(18) yes
C36 . C35 . C40 . 121.69(18) yes
C36 . C35 . O1 . 119.29(18) yes
C40 . C35 . O1 . 118.53(17) yes
C35 . C36 . C37 . 119.63(19) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 119.83(19) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.4 no
C37 . C38 . C39 . 120.4(2) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 120.83(19) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 119.6 no
C35 . C40 . C39 . 117.64(18) yes
C35 . C40 . P2 . 118.89(15) yes
C39 . C40 . P2 . 123.39(15) yes
C42 . C41 . C46 . 119.01(19) yes
C42 . C41 . P2 . 118.91(15) yes
C46 . C41 . P2 . 122.06(16) yes
C41 . C42 . C43 . 120.4(2) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.1(2) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 119.9(2) yes
C43 . C44 . H441 . 119.2 no
C45 . C44 . H441 . 121.0 no
C44 . C45 . C46 . 120.1(2) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.3 no
C41 . C46 . C45 . 120.5(2) yes
C41 . C46 . H461 . 119.0 no
C45 . C46 . H461 . 120.4 no
C48 . C47 . C52 . 119.08(19) yes
C48 . C47 . P2 . 117.23(16) yes
C52 . C47 . P2 . 123.69(16) yes
C47 . C48 . C49 . 120.5(2) yes
C47 . C48 . H481 . 119.9 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 120.1(2) yes
C48 . C49 . H491 . 120.7 no
C50 . C49 . H491 . 119.3 no
C49 . C50 . C51 . 120.1(2) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 119.9 no
C50 . C51 . C52 . 120.4(2) yes
C50 . C51 . H511 . 120.1 no
C52 . C51 . H511 . 119.6 no
C47 . C52 . C51 . 119.9(2) yes
C47 . C52 . H521 . 120.3 no
C51 . C52 . H521 . 119.8 no
P2 . Cu1 . P1 . 112.49(2) yes
P2 . Cu1 . N2 . 114.48(5) yes
P1 . Cu1 . N2 . 116.08(5) yes
P2 . Cu1 . N1 . 111.72(5) yes
P1 . Cu1 . N1 . 119.34(5) yes
N2 . Cu1 . N1 . 78.86(7) yes
C40 . P2 . C47 . 101.84(9) yes
C40 . P2 . C41 . 101.99(9) yes
C47 . P2 . C41 . 103.29(9) yes
C40 . P2 . Cu1 . 115.81(6) yes
C47 . P2 . Cu1 . 113.70(7) yes
C41 . P2 . Cu1 . 118.06(7) yes
C35 . O1 . C34 . 120.73(15) yes
C23 . P1 . C29 . 101.84(9) yes
C23 . P1 . C17 . 104.12(9) yes
C29 . P1 . C17 . 103.93(9) yes
C23 . P1 . Cu1 . 117.29(7) yes
C29 . P1 . Cu1 . 114.16(7) yes
C17 . P1 . Cu1 . 113.85(7) yes
C12 . N2 . C16 . 117.82(17) yes
C12 . N2 . Cu1 . 115.31(13) yes
C16 . N2 . Cu1 . 126.85(14) yes
C11 . N1 . C7 . 118.11(17) yes
C11 . N1 . Cu1 . 113.88(13) yes
C7 . N1 . Cu1 . 127.82(14) yes
C6 . S1 . C7 . 105.48(10) yes
F2 . P3 . F3 . 89.47(10) yes
F2 . P3 . F4 . 179.00(9) yes
F3 . P3 . F4 . 89.61(10) yes
F2 . P3 . F5 . 90.77(9) yes
F3 . P3 . F5 . 178.33(12) yes
F4 . P3 . F5 . 90.14(9) yes
F2 . P3 . F6 . 90.13(8) yes
F3 . P3 . F6 . 88.91(12) yes
F4 . P3 . F6 . 89.47(10) yes
F5 . P3 . F6 . 89.44(10) yes
F2 . P3 . F1 . 89.67(10) yes
F3 . P3 . F1 . 92.14(14) yes
F4 . P3 . F1 . 90.74(10) yes
F5 . P3 . F1 . 89.51(13) yes
F6 . P3 . F1 . 178.93(13) 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
2 2 1 x .
-5 15 6 x .
0 12 9 x .
-1 15 8 x .
-2 15 7 x .
-2 17 7 x .
####################################################################### 
# 
# 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_ALM043_123K
_database_code_depnum_ccdc_archive 'CCDC 1562448'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'ALM043_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;

# 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 0.098 0.234 0.205 13 0 ' '
2 0.500 0.000 0.500 171 39 ' '
3 0.902 0.766 0.795 13 0 ' '
_platon_squeeze_details          
;
This equates to 20 e-/formula which corresponds to 0.5 DCM per formula unit.
ALL the formulae and numbers have been modifed to keep account for this result.
;

# start Validation Reply Form
_vrf_CHEMW03_ALM043_123K         
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE procedure has been used to treat the solvent region.
All of the formulae and numbers have been modified to keep account for this 
result. [See above for SQUEEZE output]
There is a 0.5 DCM molecule per formula unit.
;
#end of refcif 

_cell_length_a                   10.9025(7)
_cell_length_b                   13.2292(9)
_cell_length_c                   17.8354(12)
_cell_angle_alpha                80.615(3)
_cell_angle_beta                 84.731(3)
_cell_angle_gamma                83.868(3)
_cell_volume                     2516.2(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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            2

# Given Formula = C55.50 H45 Cl1 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.44 Fooo =   1122.00 Mu =     29.39 M =   1093.95
# Found Formula = C55 H44 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.39 FOOO =   1080.00 Mu =     24.39 M =   1051.49

_chemical_formula_sum            'C55.5 H45 Cu1 F6 N2 O1 P3 S1 Cl1'
_chemical_formula_moiety         '[Cu(Xantphos)(Ph-S-Bipy)][PF6].0.5(DCM)'
_chemical_formula_weight         1093.95


_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1122
_exptl_absorpt_coefficient_mu    2.939

# Sheldrick geometric approximatio 0.78 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.84
_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            32882
_reflns_number_total             9230
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9230 
# Theoretical number of reflections is about 19179 


_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         70.250
_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -12
_reflns_limit_h_max              13
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_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         -1.08
_refine_diff_density_max         0.98


# 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         9178
_refine_ls_number_restraints     0
_refine_ls_number_parameters     622
_oxford_refine_ls_R_factor_ref   0.0525
_refine_ls_wR_factor_ref         0.1258
_refine_ls_goodness_of_fit_ref   1.0152
_refine_ls_shift/su_max          0.0006936
_refine_ls_shift/su_mean         0.0000257


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9180
_refine_ls_R_factor_all          0.0525
_refine_ls_wR_factor_all         0.1258

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8267
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_gt          0.1233

# 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: 
 3.09 4.03 1.10 
;

# 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 0.38904(3) 0.66839(3) 0.266468(18) 0.0153 1.0000 Uani . . . . . .
P1 P 0.35139(5) 0.84021(4) 0.22714(3) 0.0166 1.0000 Uani . . . . . .
P2 P 0.22637(5) 0.57584(4) 0.27191(3) 0.0146 1.0000 Uani . . . . . .
P3 P 0.78087(7) 0.27883(6) 0.34552(5) 0.0362 1.0000 Uani . . . . . .
S1 S 0.46135(6) 0.63562(5) 0.09322(3) 0.0247 1.0000 Uani . . . . . .
F1 F 0.88617(17) 0.21289(16) 0.39303(13) 0.0506 1.0000 Uani . . . . . .
F2 F 0.7882(3) 0.1939(2) 0.2918(2) 0.0898 1.0000 Uani . . . . . .
F3 F 0.7748(3) 0.3662(2) 0.3954(2) 0.1016 1.0000 Uani . . . . . .
F4 F 0.67393(19) 0.34496(18) 0.29826(17) 0.0669 1.0000 Uani . . . . . .
F5 F 0.6783(2) 0.2216(2) 0.3991(2) 0.0962 1.0000 Uani . . . . . .
F6 F 0.8823(2) 0.3349(2) 0.28878(17) 0.0741 1.0000 Uani . . . . . .
N1 N 0.55996(18) 0.61228(15) 0.22227(12) 0.0174 1.0000 Uani . . . . . .
N2 N 0.48449(19) 0.63467(15) 0.36451(12) 0.0188 1.0000 Uani . . . . . .
O1 O 0.16749(15) 0.75207(12) 0.15561(9) 0.0175 1.0000 Uani . . . . . .
C1 C 0.5280(2) 0.6738(2) -0.00030(14) 0.0236 1.0000 Uani . . . . . .
C2 C 0.6168(3) 0.7440(2) -0.01638(16) 0.0288 1.0000 Uani . . . . . .
C3 C 0.6607(3) 0.7747(2) -0.09098(17) 0.0347 1.0000 Uani . . . . . .
C4 C 0.6140(3) 0.7376(2) -0.14976(17) 0.0372 1.0000 Uani . . . . . .
C5 C 0.5233(3) 0.6704(3) -0.13423(17) 0.0390 1.0000 Uani . . . . . .
C6 C 0.4809(3) 0.6374(2) -0.05941(16) 0.0308 1.0000 Uani . . . . . .
C7 C 0.5900(2) 0.60444(18) 0.14859(14) 0.0196 1.0000 Uani . . . . . .
C8 C 0.7099(2) 0.5743(2) 0.12124(15) 0.0264 1.0000 Uani . . . . . .
C9 C 0.8011(2) 0.5542(2) 0.17237(16) 0.0297 1.0000 Uani . . . . . .
C10 C 0.7715(2) 0.5636(2) 0.24847(16) 0.0274 1.0000 Uani . . . . . .
C11 C 0.6490(2) 0.59170(18) 0.27198(14) 0.0188 1.0000 Uani . . . . . .
C12 C 0.6069(2) 0.60416(18) 0.35179(14) 0.0183 1.0000 Uani . . . . . .
C13 C 0.6861(3) 0.5882(2) 0.41064(15) 0.0259 1.0000 Uani . . . . . .
C14 C 0.6402(3) 0.6037(2) 0.48288(16) 0.0287 1.0000 Uani . . . . . .
C15 C 0.5150(3) 0.6315(2) 0.49640(15) 0.0260 1.0000 Uani . . . . . .
C16 C 0.4411(2) 0.64591(19) 0.43576(14) 0.0218 1.0000 Uani . . . . . .
C17 C 0.4861(2) 0.91139(19) 0.22804(14) 0.0202 1.0000 Uani . . . . . .
C18 C 0.6020(2) 0.86579(19) 0.20545(15) 0.0225 1.0000 Uani . . . . . .
C19 C 0.7085(2) 0.9142(2) 0.20693(16) 0.0265 1.0000 Uani . . . . . .
C20 C 0.7009(3) 1.0087(2) 0.23148(16) 0.0297 1.0000 Uani . . . . . .
C21 C 0.5860(3) 1.0562(2) 0.25246(19) 0.0361 1.0000 Uani . . . . . .
C22 C 0.4793(3) 1.0078(2) 0.25105(17) 0.0298 1.0000 Uani . . . . . .
C23 C 0.2311(2) 0.90551(19) 0.28481(15) 0.0229 1.0000 Uani . . . . . .
C24 C 0.2286(3) 0.8778(2) 0.36316(17) 0.0392 1.0000 Uani . . . . . .
C25 C 0.1416(4) 0.9250(3) 0.4109(2) 0.0516 1.0000 Uani . . . . . .
C26 C 0.0553(3) 1.0012(2) 0.3805(2) 0.0429 1.0000 Uani . . . . . .
C27 C 0.0565(3) 1.0299(3) 0.3028(2) 0.0439 1.0000 Uani . . . . . .
C28 C 0.1441(3) 0.9824(2) 0.25431(18) 0.0325 1.0000 Uani . . . . . .
C29 C 0.3069(2) 0.88042(18) 0.12907(14) 0.0197 1.0000 Uani . . . . . .
C30 C 0.3605(2) 0.9571(2) 0.07743(16) 0.0249 1.0000 Uani . . . . . .
C31 C 0.3311(3) 0.9746(2) 0.00228(16) 0.0296 1.0000 Uani . . . . . .
C32 C 0.2501(3) 0.9160(2) -0.02325(15) 0.0257 1.0000 Uani . . . . . .
C33 C 0.1929(2) 0.84004(19) 0.02705(14) 0.0206 1.0000 Uani . . . . . .
C34 C 0.2222(2) 0.82567(18) 0.10228(14) 0.0191 1.0000 Uani . . . . . .
C35 C 0.0989(2) 0.7734(2) 0.00553(14) 0.0241 1.0000 Uani . . . . . .
C36 C 0.1106(3) 0.7686(2) -0.08026(16) 0.0358 1.0000 Uani . . . . . .
C37 C -0.0325(3) 0.8190(2) 0.02906(18) 0.0321 1.0000 Uani . . . . . .
C38 C 0.1221(2) 0.6670(2) 0.05363(14) 0.0198 1.0000 Uani . . . . . .
C39 C 0.1147(2) 0.5737(2) 0.02824(14) 0.0217 1.0000 Uani . . . . . .
C40 C 0.1314(2) 0.4815(2) 0.07700(15) 0.0231 1.0000 Uani . . . . . .
C41 C 0.1557(2) 0.47980(19) 0.15291(14) 0.0201 1.0000 Uani . . . . . .
C42 C 0.1658(2) 0.57152(19) 0.18022(13) 0.0169 1.0000 Uani . . . . . .
C43 C 0.1504(2) 0.66237(18) 0.12877(13) 0.0165 1.0000 Uani . . . . . .
C44 C 0.2481(2) 0.44031(18) 0.31253(13) 0.0178 1.0000 Uani . . . . . .
C45 C 0.3681(2) 0.39296(19) 0.31808(13) 0.0179 1.0000 Uani . . . . . .
C46 C 0.3887(2) 0.2885(2) 0.34545(14) 0.0220 1.0000 Uani . . . . . .
C47 C 0.2897(3) 0.2306(2) 0.36685(14) 0.0250 1.0000 Uani . . . . . .
C48 C 0.1694(2) 0.2760(2) 0.36246(15) 0.0248 1.0000 Uani . . . . . .
C49 C 0.1481(2) 0.3810(2) 0.33590(14) 0.0207 1.0000 Uani . . . . . .
C50 C 0.0988(2) 0.62840(19) 0.33255(14) 0.0186 1.0000 Uani . . . . . .
C51 C 0.1075(2) 0.6056(2) 0.41153(15) 0.0251 1.0000 Uani . . . . . .
C52 C 0.0242(3) 0.6531(2) 0.46109(15) 0.0279 1.0000 Uani . . . . . .
C53 C -0.0694(3) 0.7249(2) 0.43280(16) 0.0306 1.0000 Uani . . . . . .
C54 C -0.0789(3) 0.7470(2) 0.35526(17) 0.0326 1.0000 Uani . . . . . .
C55 C 0.0036(2) 0.6993(2) 0.30520(15) 0.0250 1.0000 Uani . . . . . .
H21 H 0.6472 0.7708 0.0238 0.0346 1.0000 Uiso R . . . . .
H31 H 0.7230 0.8211 -0.1019 0.0417 1.0000 Uiso R . . . . .
H41 H 0.6445 0.7586 -0.2010 0.0446 1.0000 Uiso R . . . . .
H51 H 0.4899 0.6466 -0.1748 0.0468 1.0000 Uiso R . . . . .
H61 H 0.4197 0.5899 -0.0487 0.0370 1.0000 Uiso R . . . . .
H81 H 0.7286 0.5677 0.0691 0.0316 1.0000 Uiso R . . . . .
H91 H 0.8838 0.5341 0.1553 0.0356 1.0000 Uiso R . . . . .
H101 H 0.8336 0.5510 0.2838 0.0329 1.0000 Uiso R . . . . .
H131 H 0.7713 0.5668 0.4009 0.0311 1.0000 Uiso R . . . . .
H141 H 0.6938 0.5955 0.5230 0.0344 1.0000 Uiso R . . . . .
H151 H 0.4806 0.6404 0.5461 0.0312 1.0000 Uiso R . . . . .
H161 H 0.3552 0.6648 0.4451 0.0262 1.0000 Uiso R . . . . .
H181 H 0.6081 0.8007 0.1888 0.0270 1.0000 Uiso R . . . . .
H191 H 0.7867 0.8823 0.1911 0.0318 1.0000 Uiso R . . . . .
H201 H 0.7739 1.0410 0.2339 0.0356 1.0000 Uiso R . . . . .
H211 H 0.5803 1.1221 0.2679 0.0433 1.0000 Uiso R . . . . .
H221 H 0.4011 1.0407 0.2658 0.0357 1.0000 Uiso R . . . . .
H241 H 0.2877 0.8254 0.3845 0.0470 1.0000 Uiso R . . . . .
H251 H 0.1412 0.9050 0.4646 0.0619 1.0000 Uiso R . . . . .
H261 H -0.0046 1.0338 0.4131 0.0516 1.0000 Uiso R . . . . .
H271 H -0.0029 1.0823 0.2819 0.0527 1.0000 Uiso R . . . . .
H281 H 0.1443 1.0026 0.2007 0.0390 1.0000 Uiso R . . . . .
H301 H 0.4172 0.9972 0.0938 0.0300 1.0000 Uiso R . . . . .
H311 H 0.3670 1.0277 -0.0324 0.0356 1.0000 Uiso R . . . . .
H321 H 0.2336 0.9278 -0.0755 0.0309 1.0000 Uiso R . . . . .
H361 H 0.0511 0.7268 -0.0915 0.0430 1.0000 Uiso R . . . . .
H362 H 0.0965 0.8361 -0.1078 0.0430 1.0000 Uiso R . . . . .
H363 H 0.1913 0.7400 -0.0946 0.0430 1.0000 Uiso R . . . . .
H371 H -0.0916 0.7783 0.0160 0.0385 1.0000 Uiso R . . . . .
H372 H -0.0461 0.8874 0.0032 0.0385 1.0000 Uiso R . . . . .
H373 H -0.0406 0.8193 0.0825 0.0385 1.0000 Uiso R . . . . .
H391 H 0.0980 0.5735 -0.0231 0.0261 1.0000 Uiso R . . . . .
H401 H 0.1263 0.4186 0.0587 0.0277 1.0000 Uiso R . . . . .
H411 H 0.1654 0.4160 0.1860 0.0241 1.0000 Uiso R . . . . .
H451 H 0.4365 0.4325 0.3030 0.0216 1.0000 Uiso R . . . . .
H461 H 0.4708 0.2570 0.3494 0.0264 1.0000 Uiso R . . . . .
H471 H 0.3041 0.1590 0.3847 0.0300 1.0000 Uiso R . . . . .
H481 H 0.1017 0.2358 0.3775 0.0298 1.0000 Uiso R . . . . .
H491 H 0.0658 0.4125 0.3336 0.0248 1.0000 Uiso R . . . . .
H511 H 0.1715 0.5568 0.4313 0.0301 1.0000 Uiso R . . . . .
H521 H 0.0311 0.6366 0.5145 0.0335 1.0000 Uiso R . . . . .
H531 H -0.1262 0.7583 0.4666 0.0367 1.0000 Uiso R . . . . .
H541 H -0.1430 0.7958 0.3358 0.0391 1.0000 Uiso R . . . . .
H551 H -0.0049 0.7151 0.2519 0.0300 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11427(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 . P1 . 2.2717(7) yes
Cu1 . P2 . 2.2466(7) yes
Cu1 . N1 . 2.066(2) yes
Cu1 . N2 . 2.079(2) yes
P1 . C17 . 1.830(2) yes
P1 . C23 . 1.823(3) yes
P1 . C29 . 1.837(2) yes
P2 . C42 . 1.831(2) yes
P2 . C44 . 1.820(2) yes
P2 . C50 . 1.830(2) yes
P3 . F1 . 1.588(2) yes
P3 . F2 . 1.582(3) yes
P3 . F3 . 1.563(3) yes
P3 . F4 . 1.599(2) yes
P3 . F5 . 1.576(3) yes
P3 . F6 . 1.588(3) yes
S1 . C1 . 1.774(3) yes
S1 . C7 . 1.764(2) yes
N1 . C7 . 1.343(3) yes
N1 . C11 . 1.351(3) yes
N2 . C12 . 1.362(3) yes
N2 . C16 . 1.340(3) yes
O1 . C34 . 1.388(3) yes
O1 . C43 . 1.386(3) yes
C1 . C2 . 1.391(4) yes
C1 . C6 . 1.387(4) yes
C2 . C3 . 1.383(4) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.385(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.379(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.393(4) yes
C8 . C9 . 1.386(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.388(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.392(4) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.485(3) yes
C12 . C13 . 1.396(4) yes
C13 . C14 . 1.378(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.383(4) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.395(4) yes
C17 . C22 . 1.395(4) yes
C18 . C19 . 1.389(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.383(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.388(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.391(4) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.384(4) yes
C23 . C28 . 1.393(4) yes
C24 . C25 . 1.384(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.382(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.374(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.397(4) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.394(4) yes
C29 . C34 . 1.394(3) yes
C30 . C31 . 1.384(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.386(4) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.394(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.386(4) yes
C33 . C35 . 1.532(4) yes
C35 . C36 . 1.535(4) yes
C35 . C37 . 1.542(4) yes
C35 . C38 . 1.533(4) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.395(4) yes
C38 . C43 . 1.393(3) yes
C39 . C40 . 1.383(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.399(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.397(3) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.393(3) yes
C44 . C45 . 1.394(3) yes
C44 . C49 . 1.403(3) yes
C45 . C46 . 1.390(4) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.380(4) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.387(4) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.394(4) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.401(3) yes
C50 . C55 . 1.389(3) yes
C51 . C52 . 1.383(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.389(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.377(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.385(4) yes
C54 . H541 . 0.950 no
C55 . H551 . 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
P1 . Cu1 . P2 . 115.71(2) yes
P1 . Cu1 . N1 . 111.38(6) yes
P2 . Cu1 . N1 . 119.48(6) yes
P1 . Cu1 . N2 . 112.79(6) yes
P2 . Cu1 . N2 . 112.84(6) yes
N1 . Cu1 . N2 . 79.40(8) yes
Cu1 . P1 . C17 . 113.31(8) yes
Cu1 . P1 . C23 . 115.03(9) yes
C17 . P1 . C23 . 103.78(11) yes
Cu1 . P1 . C29 . 116.81(8) yes
C17 . P1 . C29 . 102.17(11) yes
C23 . P1 . C29 . 104.08(12) yes
Cu1 . P2 . C42 . 115.43(8) yes
Cu1 . P2 . C44 . 117.16(8) yes
C42 . P2 . C44 . 102.50(11) yes
Cu1 . P2 . C50 . 109.56(8) yes
C42 . P2 . C50 . 107.06(11) yes
C44 . P2 . C50 . 104.09(11) yes
F1 . P3 . F2 . 89.98(14) yes
F1 . P3 . F3 . 91.39(15) yes
F2 . P3 . F3 . 177.5(2) yes
F1 . P3 . F4 . 179.51(14) yes
F2 . P3 . F4 . 90.15(16) yes
F3 . P3 . F4 . 88.50(16) yes
F1 . P3 . F5 . 90.68(13) yes
F2 . P3 . F5 . 89.5(2) yes
F3 . P3 . F5 . 92.6(2) yes
F4 . P3 . F5 . 88.85(14) yes
F1 . P3 . F6 . 90.49(12) yes
F2 . P3 . F6 . 88.57(18) yes
F3 . P3 . F6 . 89.3(2) yes
F4 . P3 . F6 . 89.99(13) yes
F5 . P3 . F6 . 177.76(19) yes
C1 . S1 . C7 . 103.84(12) yes
Cu1 . N1 . C7 . 125.22(16) yes
Cu1 . N1 . C11 . 115.24(16) yes
C7 . N1 . C11 . 119.2(2) yes
Cu1 . N2 . C12 . 114.14(16) yes
Cu1 . N2 . C16 . 127.56(17) yes
C12 . N2 . C16 . 118.1(2) yes
C34 . O1 . C43 . 114.85(18) yes
S1 . C1 . C2 . 122.7(2) yes
S1 . C1 . C6 . 117.3(2) yes
C2 . C1 . C6 . 119.8(3) yes
C1 . C2 . C3 . 119.9(3) yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 120.0 no
C2 . C3 . C4 . 120.0(3) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 120.2(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.1(3) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C1 . 119.9(3) yes
C5 . C6 . H61 . 120.1 no
C1 . C6 . H61 . 120.1 no
S1 . C7 . N1 . 112.16(18) yes
S1 . C7 . C8 . 125.4(2) yes
N1 . C7 . C8 . 122.4(2) yes
C7 . C8 . C9 . 118.0(2) yes
C7 . C8 . H81 . 121.0 no
C9 . C8 . H81 . 121.0 no
C8 . C9 . C10 . 120.0(2) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.0 no
C9 . C10 . C11 . 118.7(2) yes
C9 . C10 . H101 . 120.7 no
C11 . C10 . H101 . 120.7 no
C10 . C11 . N1 . 121.6(2) yes
C10 . C11 . C12 . 123.3(2) yes
N1 . C11 . C12 . 115.1(2) yes
C11 . C12 . N2 . 115.6(2) yes
C11 . C12 . C13 . 123.2(2) yes
N2 . C12 . C13 . 121.1(2) yes
C12 . C13 . C14 . 119.6(2) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 119.3(2) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 118.3(2) yes
C14 . C15 . H151 . 120.8 no
C16 . C15 . H151 . 120.8 no
C15 . C16 . N2 . 123.4(2) yes
C15 . C16 . H161 . 118.3 no
N2 . C16 . H161 . 118.3 no
P1 . C17 . C18 . 117.98(18) yes
P1 . C17 . C22 . 123.6(2) yes
C18 . C17 . C22 . 118.4(2) yes
C17 . C18 . C19 . 121.0(2) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 119.6(2) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.3(3) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 119.8 no
C17 . C22 . C21 . 120.6(3) yes
C17 . C22 . H221 . 119.7 no
C21 . C22 . H221 . 119.7 no
P1 . C23 . C24 . 117.6(2) yes
P1 . C23 . C28 . 123.6(2) yes
C24 . C23 . C28 . 118.8(2) yes
C23 . C24 . C25 . 121.1(3) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 119.4 no
C24 . C25 . C26 . 119.9(3) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 119.8(3) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . C28 . 120.5(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C23 . 119.8(3) yes
C27 . C28 . H281 . 120.1 no
C23 . C28 . H281 . 120.1 no
P1 . C29 . C30 . 123.8(2) yes
P1 . C29 . C34 . 118.41(18) yes
C30 . C29 . C34 . 117.5(2) yes
C29 . C30 . C31 . 119.9(2) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 121.2(2) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 120.6(2) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 116.9(2) yes
C32 . C33 . C35 . 124.9(2) yes
C34 . C33 . C35 . 118.2(2) yes
C29 . C34 . O1 . 116.1(2) yes
C29 . C34 . C33 . 123.8(2) yes
O1 . C34 . C33 . 120.0(2) yes
C33 . C35 . C36 . 111.8(2) yes
C33 . C35 . C37 . 108.7(2) yes
C36 . C35 . C37 . 109.6(2) yes
C33 . C35 . C38 . 106.2(2) yes
C36 . C35 . C38 . 112.4(2) yes
C37 . C35 . C38 . 108.1(2) yes
C35 . C36 . H361 . 109.5 no
C35 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.5 no
C35 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . C39 . 124.8(2) yes
C35 . C38 . C43 . 118.1(2) yes
C39 . C38 . C43 . 117.1(2) yes
C38 . C39 . C40 . 120.7(2) yes
C38 . C39 . H391 . 119.7 no
C40 . C39 . H391 . 119.7 no
C39 . C40 . C41 . 120.7(2) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . C42 . 120.3(2) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.9 no
P2 . C42 . C41 . 123.15(19) yes
P2 . C42 . C43 . 118.79(18) yes
C41 . C42 . C43 . 117.0(2) yes
C42 . C43 . C38 . 124.2(2) yes
C42 . C43 . O1 . 116.2(2) yes
C38 . C43 . O1 . 119.6(2) yes
P2 . C44 . C45 . 118.85(18) yes
P2 . C44 . C49 . 122.23(19) yes
C45 . C44 . C49 . 118.9(2) yes
C44 . C45 . C46 . 120.7(2) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C47 . 119.9(2) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 120.0 no
C46 . C47 . C48 . 120.5(2) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 119.8(2) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.1 no
C44 . C49 . C48 . 120.2(2) yes
C44 . C49 . H491 . 119.9 no
C48 . C49 . H491 . 119.9 no
P2 . C50 . C51 . 117.15(19) yes
P2 . C50 . C55 . 123.96(19) yes
C51 . C50 . C55 . 118.3(2) yes
C50 . C51 . C52 . 121.0(2) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 120.0(2) yes
C51 . C52 . H521 . 120.0 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 119.3(3) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 121.1(3) yes
C53 . C54 . H541 . 119.4 no
C55 . C54 . H541 . 119.4 no
C50 . C55 . C54 . 120.3(2) yes
C50 . C55 . H551 . 119.9 no
C54 . C55 . H551 . 119.9 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
1 -1 3 x .
2 1 2 x .
-2 -3 9 x .
-2 -3 11 x .
-3 3 13 x .
2 3 1 x .
-2 0 8 x .
-1 -3 4 x .
-2 0 6 x .
0 -3 4 x .
####################################################################### 
# 
# 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_ALM017_123K
_database_code_depnum_ccdc_archive 'CCDC 1562409'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-03-07
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm017_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM/Et2O
;
#end of refcif 


_cell_length_a                   10.9394(9)
_cell_length_b                   15.1458(11)
_cell_length_c                   18.1780(14)
_cell_angle_alpha                109.391(4)
_cell_angle_beta                 98.101(4)
_cell_angle_gamma                108.096(4)
_cell_volume                     2598.5(4)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
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'
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            2

# Given Formula = C50 H42 Cl2 Cu1 F6 N2 O2 P3 
# Dc =      1.33 Fooo =   1068.00 Mu =     29.29 M =   1044.26
# Found Formula = C53 H49 Cl2 Cu1 F6 N2 O2.50 P3 
# Dc =      1.40 FOOO =   1126.00 Mu =     29.62 M =   1095.34

_chemical_formula_sum            'C53 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_moiety         'C53 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_weight         1095.34


_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1126
_exptl_absorpt_coefficient_mu    2.962

# Sheldrick geometric approximatio 0.81 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.86
_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            29615
_reflns_number_total             9390
_diffrn_reflns_av_R_equivalents  0.043
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9390 
# Theoretical number of reflections is about 19769 


_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         70.146
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_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         -1.28
_refine_diff_density_max         2.27


# 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         9310
_refine_ls_number_restraints     683
_refine_ls_number_parameters     649
_oxford_refine_ls_R_factor_ref   0.0868
_refine_ls_wR_factor_ref         0.2059
_refine_ls_goodness_of_fit_ref   1.0785
_refine_ls_shift/su_max          0.0005245
_refine_ls_shift/su_mean         0.0000156


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9323
_refine_ls_R_factor_all          0.0870
_refine_ls_wR_factor_all         0.2060

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8070
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_gt          0.2020

# 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: 
 5.49 7.36 2.00 
;

# 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 0.69222(5) 0.16832(4) 0.33721(3) 0.0330 1.0000 Uani . U . . . .
P1 P 0.53756(8) 0.18869(6) 0.40236(5) 0.0304 1.0000 Uani . U . . . .
P2 P 0.61681(9) 0.10417(6) 0.20088(5) 0.0322 1.0000 Uani . U . . . .
P3 P 0.82485(10) 0.64654(8) 0.33683(7) 0.0467 1.0000 Uani . U . . . .
Cl1 Cl 1.0042(3) 0.42342(19) 0.06431(13) 0.1367 1.0000 Uani . U . . . .
Cl2 Cl 1.0054(2) 0.37424(14) 0.20450(11) 0.1005 1.0000 Uani . U . . . .
F1 F 0.9656(2) 0.6929(2) 0.40229(17) 0.0615 1.0000 Uani . U . . . .
F2 F 0.6834(3) 0.6000(2) 0.27066(18) 0.0683 1.0000 Uani . U . . . .
F3 F 0.7730(3) 0.7196(3) 0.39824(18) 0.0727 1.0000 Uani . U . . . .
F4 F 0.7712(4) 0.5609(3) 0.3694(2) 0.0865 1.0000 Uani . U . . . .
F5 F 0.8805(3) 0.7333(2) 0.3033(2) 0.0713 1.0000 Uani . U . . . .
F6 F 0.8785(3) 0.5771(2) 0.27365(19) 0.0711 1.0000 Uani . U . . . .
N1 N 0.8204(3) 0.1059(2) 0.37027(18) 0.0391 1.0000 Uani . U . . . .
N2 N 0.8717(3) 0.2920(2) 0.37988(19) 0.0400 1.0000 Uani . U . . . .
O1 O 0.3822(2) 0.02218(16) 0.24987(14) 0.0332 1.0000 Uani . U . . . .
O2 O 0.6522(3) -0.0413(2) 0.33349(19) 0.0512 1.0000 Uani . U . . . .
O3 O 0.6604(9) 0.5829(5) 0.0033(4) 0.0778 0.5000 Uani D U . . . .
C1 C 0.6003(6) -0.1489(3) 0.3122(3) 0.0642 1.0000 Uani . U . . . .
C2 C 0.7834(4) 0.0092(3) 0.3589(2) 0.0438 1.0000 Uani . U . . . .
C3 C 0.8781(5) -0.0326(4) 0.3733(3) 0.0574 1.0000 Uani . U . . . .
C4 C 1.0098(6) 0.0304(4) 0.4011(4) 0.0688 1.0000 Uani . U . . . .
C5 C 1.0501(5) 0.1320(4) 0.4133(3) 0.0583 1.0000 Uani . U . . . .
C6 C 0.9516(4) 0.1690(3) 0.3971(2) 0.0409 1.0000 Uani . U . . . .
C7 C 0.9800(4) 0.2722(3) 0.4035(2) 0.0410 1.0000 Uani . U . . . .
C8 C 1.1085(4) 0.3485(4) 0.4305(3) 0.0530 1.0000 Uani . U . . . .
C9 C 1.1248(4) 0.4410(4) 0.4321(3) 0.0552 1.0000 Uani . U . . . .
C10 C 1.0136(5) 0.4620(3) 0.4078(3) 0.0531 1.0000 Uani . U . . . .
C11 C 0.8881(4) 0.3844(3) 0.3827(2) 0.0411 1.0000 Uani . U . . . .
C12 C 0.7431(4) 0.1010(3) 0.1449(2) 0.0352 1.0000 Uani . U . . . .
C13 C 0.8453(4) 0.0734(3) 0.1696(2) 0.0434 1.0000 Uani . U . . . .
C14 C 0.9439(4) 0.0711(3) 0.1287(3) 0.0501 1.0000 Uani . U . . . .
C15 C 0.9408(4) 0.0976(3) 0.0633(3) 0.0503 1.0000 Uani . U . . . .
C16 C 0.8407(4) 0.1260(3) 0.0378(3) 0.0475 1.0000 Uani . U . . . .
C17 C 0.7397(4) 0.1272(3) 0.0778(2) 0.0410 1.0000 Uani . U . . . .
C18 C 0.5285(4) 0.1712(3) 0.1623(2) 0.0352 1.0000 Uani . U . . . .
C19 C 0.4035(4) 0.1223(3) 0.1046(2) 0.0389 1.0000 Uani . U . . . .
C20 C 0.3454(4) 0.1786(3) 0.0777(3) 0.0483 1.0000 Uani . U . . . .
C21 C 0.4094(5) 0.2835(3) 0.1068(3) 0.0524 1.0000 Uani . U . . . .
C22 C 0.5292(5) 0.3312(3) 0.1639(3) 0.0558 1.0000 Uani . U . . . .
C23 C 0.5905(5) 0.2762(3) 0.1914(3) 0.0475 1.0000 Uani . U . . . .
C24 C 0.4989(4) -0.0280(2) 0.1544(2) 0.0338 1.0000 Uani . U . . . .
C25 C 0.5126(4) -0.1052(3) 0.0916(2) 0.0381 1.0000 Uani . U . . . .
C26 C 0.4223(4) -0.2052(3) 0.0654(2) 0.0422 1.0000 Uani . U . . . .
C27 C 0.3198(4) -0.2295(3) 0.1002(2) 0.0402 1.0000 Uani . U . . . .
C28 C 0.3015(4) -0.1544(3) 0.1627(2) 0.0351 1.0000 Uani . U . . . .
C29 C 0.3932(4) -0.0553(2) 0.1875(2) 0.0336 1.0000 Uani . U . . . .
C30 C 0.1899(4) -0.1707(3) 0.2046(2) 0.0373 1.0000 Uani . U . . . .
C31 C 0.1248(4) -0.2825(3) 0.1922(3) 0.0467 1.0000 Uani . U . . . .
C32 C 0.0827(4) -0.1383(3) 0.1699(3) 0.0439 1.0000 Uani . U . . . .
C33 C 0.2534(4) -0.1003(3) 0.2943(2) 0.0342 1.0000 Uani . U . . . .
C34 C 0.2253(4) -0.1237(3) 0.3599(2) 0.0368 1.0000 Uani . U . . . .
C35 C 0.2892(4) -0.0524(3) 0.4388(2) 0.0370 1.0000 Uani . U . . . .
C36 C 0.3786(4) 0.0434(3) 0.4549(2) 0.0350 1.0000 Uani . U . . . .
C37 C 0.4087(3) 0.0700(2) 0.3902(2) 0.0314 1.0000 Uani . U . . . .
C38 C 0.3461(3) -0.0042(2) 0.3124(2) 0.0321 1.0000 Uani . U . . . .
C39 C 0.5925(3) 0.2631(2) 0.5118(2) 0.0311 1.0000 Uani . U . . . .
C40 C 0.7270(3) 0.2917(2) 0.5527(2) 0.0329 1.0000 Uani . U . . . .
C41 C 0.7722(4) 0.3503(3) 0.6351(2) 0.0361 1.0000 Uani . U . . . .
C42 C 0.6873(4) 0.3811(2) 0.6780(2) 0.0369 1.0000 Uani . U . . . .
C43 C 0.5539(4) 0.3517(2) 0.6376(2) 0.0365 1.0000 Uani . U . . . .
C44 C 0.5071(4) 0.2939(2) 0.5549(2) 0.0354 1.0000 Uani . U . . . .
C45 C 0.4475(4) 0.2575(3) 0.3671(2) 0.0340 1.0000 Uani . U . . . .
C46 C 0.5190(4) 0.3601(3) 0.3902(3) 0.0455 1.0000 Uani . U . . . .
C47 C 0.4627(4) 0.4182(3) 0.3623(3) 0.0513 1.0000 Uani . U . . . .
C48 C 0.3367(4) 0.3731(3) 0.3104(3) 0.0460 1.0000 Uani . U . . . .
C49 C 0.2636(4) 0.2716(3) 0.2878(3) 0.0498 1.0000 Uani . U . . . .
C50 C 0.3195(4) 0.2133(3) 0.3164(2) 0.0421 1.0000 Uani . U . . . .
C51 C 0.9202(8) 0.4004(5) 0.1325(4) 0.0865 1.0000 Uani . U . . . .
C52 C 0.7078(7) 0.7179(5) 0.1036(5) 0.0433 0.5000 Uani D U . . . .
C53 C 0.7235(13) 0.6216(7) 0.0885(5) 0.0817 0.5000 Uani D U . . . .
C54 C 0.6573(10) 0.4824(6) -0.0319(6) 0.0721 0.5000 Uani D U . . . .
C56 C 0.6044(19) 0.4529(9) -0.1199(6) 0.1027 0.5000 Uani D U . . . .
H11 H 0.5055 -0.1742 0.2946 0.0813 1.0000 Uiso R . . . . .
H12 H 0.6268 -0.1620 0.3583 0.0813 1.0000 Uiso R . . . . .
H13 H 0.6332 -0.1816 0.2698 0.0813 1.0000 Uiso R . . . . .
H31 H 0.8512 -0.1022 0.3640 0.0697 1.0000 Uiso R . . . . .
H41 H 1.0756 0.0045 0.4128 0.0816 1.0000 Uiso R . . . . .
H51 H 1.1422 0.1747 0.4316 0.0714 1.0000 Uiso R . . . . .
H81 H 1.1841 0.3352 0.4485 0.0648 1.0000 Uiso R . . . . .
H91 H 1.2120 0.4917 0.4483 0.0672 1.0000 Uiso R . . . . .
H101 H 1.0235 0.5274 0.4097 0.0639 1.0000 Uiso R . . . . .
H111 H 0.8114 0.3974 0.3663 0.0501 1.0000 Uiso R . . . . .
H131 H 0.8486 0.0553 0.2149 0.0533 1.0000 Uiso R . . . . .
H141 H 1.0136 0.0517 0.1462 0.0597 1.0000 Uiso R . . . . .
H151 H 1.0084 0.0968 0.0358 0.0598 1.0000 Uiso R . . . . .
H161 H 0.8382 0.1438 -0.0076 0.0559 1.0000 Uiso R . . . . .
H171 H 0.6703 0.1465 0.0596 0.0485 1.0000 Uiso R . . . . .
H191 H 0.3589 0.0509 0.0851 0.0476 1.0000 Uiso R . . . . .
H201 H 0.2613 0.1452 0.0381 0.0582 1.0000 Uiso R . . . . .
H211 H 0.3686 0.3216 0.0877 0.0640 1.0000 Uiso R . . . . .
H221 H 0.5716 0.4029 0.1847 0.0674 1.0000 Uiso R . . . . .
H231 H 0.6753 0.3104 0.2303 0.0561 1.0000 Uiso R . . . . .
H251 H 0.5832 -0.0895 0.0672 0.0467 1.0000 Uiso R . . . . .
H261 H 0.4320 -0.2571 0.0226 0.0509 1.0000 Uiso R . . . . .
H271 H 0.2606 -0.2981 0.0821 0.0485 1.0000 Uiso R . . . . .
H311 H 0.0560 -0.2902 0.2189 0.0569 1.0000 Uiso R . . . . .
H312 H 0.1907 -0.3023 0.2143 0.0569 1.0000 Uiso R . . . . .
H313 H 0.0880 -0.3239 0.1360 0.0569 1.0000 Uiso R . . . . .
H321 H 0.0133 -0.1480 0.1960 0.0534 1.0000 Uiso R . . . . .
H322 H 0.0469 -0.1783 0.1133 0.0534 1.0000 Uiso R . . . . .
H323 H 0.1214 -0.0688 0.1788 0.0534 1.0000 Uiso R . . . . .
H341 H 0.1625 -0.1885 0.3505 0.0444 1.0000 Uiso R . . . . .
H351 H 0.2706 -0.0702 0.4826 0.0448 1.0000 Uiso R . . . . .
H361 H 0.4199 0.0914 0.5093 0.0425 1.0000 Uiso R . . . . .
H401 H 0.7859 0.2707 0.5238 0.0399 1.0000 Uiso R . . . . .
H411 H 0.8629 0.3697 0.6626 0.0430 1.0000 Uiso R . . . . .
H421 H 0.7199 0.4220 0.7345 0.0448 1.0000 Uiso R . . . . .
H431 H 0.4950 0.3712 0.6672 0.0429 1.0000 Uiso R . . . . .
H441 H 0.4167 0.2757 0.5275 0.0425 1.0000 Uiso R . . . . .
H461 H 0.6068 0.3908 0.4256 0.0551 1.0000 Uiso R . . . . .
H471 H 0.5116 0.4887 0.3791 0.0611 1.0000 Uiso R . . . . .
H481 H 0.2993 0.4119 0.2899 0.0558 1.0000 Uiso R . . . . .
H491 H 0.1756 0.2410 0.2526 0.0590 1.0000 Uiso R . . . . .
H501 H 0.2689 0.1434 0.3014 0.0499 1.0000 Uiso R . . . . .
H511 H 0.9067 0.4603 0.1607 0.1108 1.0000 Uiso R . . . . .
H512 H 0.8360 0.3461 0.1045 0.1108 1.0000 Uiso R . . . . .
H521 H 0.7433 0.7590 0.1600 0.0518 0.5000 Uiso R . . . . .
H522 H 0.7549 0.7512 0.0742 0.0518 0.5000 Uiso R . . . . .
H523 H 0.6159 0.7064 0.0876 0.0518 0.5000 Uiso R . . . . .
H531 H 0.8141 0.6285 0.1014 0.1001 0.5000 Uiso R . . . . .
H532 H 0.6751 0.5838 0.1148 0.1001 0.5000 Uiso R . . . . .
H541 H 0.7435 0.4812 -0.0176 0.0905 0.5000 Uiso R . . . . .
H542 H 0.5963 0.4379 -0.0153 0.0905 0.5000 Uiso R . . . . .
H561 H 0.5985 0.3862 -0.1495 0.1326 0.5000 Uiso R . . . . .
H562 H 0.6661 0.4994 -0.1344 0.1326 0.5000 Uiso R . . . . .
H563 H 0.5189 0.4561 -0.1321 0.1326 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10824(6)
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 . P1 . 2.2376(10) yes
Cu1 . P2 . 2.2569(10) yes
Cu1 . N1 . 2.046(3) yes
Cu1 . N2 . 2.071(3) yes
P1 . C37 . 1.828(3) yes
P1 . C39 . 1.828(3) yes
P1 . C45 . 1.836(3) yes
P2 . C12 . 1.831(4) yes
P2 . C18 . 1.830(3) yes
P2 . C24 . 1.831(3) yes
P3 . F1 . 1.593(3) yes
P3 . F2 . 1.604(3) yes
P3 . F3 . 1.594(3) yes
P3 . F4 . 1.586(3) yes
P3 . F5 . 1.616(3) yes
P3 . F6 . 1.594(3) yes
Cl1 . C51 . 1.707(8) yes
Cl2 . C51 . 1.723(7) yes
N1 . C2 . 1.327(5) yes
N1 . C6 . 1.361(5) yes
N2 . C7 . 1.357(5) yes
N2 . C11 . 1.337(5) yes
O1 . C29 . 1.386(4) yes
O1 . C38 . 1.393(4) yes
O2 . C1 . 1.440(5) yes
O2 . C2 . 1.325(5) yes
O3 . C53 . 1.436(5) yes
O3 . C54 . 1.429(5) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.408(6) yes
C3 . C4 . 1.365(8) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.393(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.399(6) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.455(6) yes
C7 . C8 . 1.405(6) yes
C8 . C9 . 1.345(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.400(7) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.393(6) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.379(5) yes
C12 . C17 . 1.402(5) yes
C13 . C14 . 1.395(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.375(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.371(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.407(6) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.403(5) yes
C18 . C23 . 1.393(5) yes
C19 . C20 . 1.378(5) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.392(7) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.359(7) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.386(6) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.401(5) yes
C24 . C29 . 1.390(5) yes
C25 . C26 . 1.398(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.375(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.403(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.396(5) yes
C28 . C30 . 1.527(5) yes
C30 . C31 . 1.542(5) yes
C30 . C32 . 1.540(5) yes
C30 . C33 . 1.530(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.400(5) yes
C33 . C38 . 1.388(5) yes
C34 . C35 . 1.389(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.380(5) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.412(5) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.387(5) yes
C39 . C40 . 1.409(5) yes
C39 . C44 . 1.392(5) yes
C40 . C41 . 1.383(5) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.386(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.393(5) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.386(5) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
C45 . C46 . 1.387(5) yes
C45 . C50 . 1.380(5) yes
C46 . C47 . 1.397(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.371(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.378(6) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.405(5) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.460(5) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C56 . 1.482(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 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
P1 . Cu1 . P2 . 114.42(4) yes
P1 . Cu1 . N1 . 121.10(9) yes
P2 . Cu1 . N1 . 109.89(9) yes
P1 . Cu1 . N2 . 115.42(9) yes
P2 . Cu1 . N2 . 111.62(9) yes
N1 . Cu1 . N2 . 79.67(13) yes
Cu1 . P1 . C37 . 114.13(11) yes
Cu1 . P1 . C39 . 118.43(11) yes
C37 . P1 . C39 . 103.88(15) yes
Cu1 . P1 . C45 . 111.99(12) yes
C37 . P1 . C45 . 105.56(15) yes
C39 . P1 . C45 . 101.34(15) yes
Cu1 . P2 . C12 . 116.31(12) yes
Cu1 . P2 . C18 . 114.41(12) yes
C12 . P2 . C18 . 103.64(16) yes
Cu1 . P2 . C24 . 114.77(11) yes
C12 . P2 . C24 . 102.01(16) yes
C18 . P2 . C24 . 104.05(16) yes
F1 . P3 . F2 . 179.78(17) yes
F1 . P3 . F3 . 90.40(15) yes
F2 . P3 . F3 . 89.71(16) yes
F1 . P3 . F4 . 90.38(18) yes
F2 . P3 . F4 . 89.81(19) yes
F3 . P3 . F4 . 91.5(2) yes
F1 . P3 . F5 . 89.42(17) yes
F2 . P3 . F5 . 90.39(18) yes
F3 . P3 . F5 . 89.05(19) yes
F4 . P3 . F5 . 179.4(2) yes
F1 . P3 . F6 . 89.84(15) yes
F2 . P3 . F6 . 90.05(16) yes
F3 . P3 . F6 . 177.4(2) yes
F4 . P3 . F6 . 91.1(2) yes
F5 . P3 . F6 . 88.38(18) yes
Cu1 . N1 . C2 . 123.9(3) yes
Cu1 . N1 . C6 . 114.4(2) yes
C2 . N1 . C6 . 121.3(3) yes
Cu1 . N2 . C7 . 114.2(3) yes
Cu1 . N2 . C11 . 126.0(3) yes
C7 . N2 . C11 . 119.7(3) yes
C29 . O1 . C38 . 114.0(2) yes
C1 . O2 . C2 . 118.7(4) yes
C53 . O3 . C54 . 107.0(5) yes
O2 . C1 . H11 . 108.7 no
O2 . C1 . H12 . 109.4 no
H11 . C1 . H12 . 109.5 no
O2 . C1 . H13 . 110.2 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
N1 . C2 . O2 . 113.5(3) yes
N1 . C2 . C3 . 121.4(4) yes
O2 . C2 . C3 . 125.1(4) yes
C2 . C3 . C4 . 117.8(4) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 121.4(4) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 118.3(4) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . N1 . 119.8(4) yes
C5 . C6 . C7 . 123.9(4) yes
N1 . C6 . C7 . 116.2(3) yes
C6 . C7 . N2 . 115.4(3) yes
C6 . C7 . C8 . 124.7(4) yes
N2 . C7 . C8 . 119.9(4) yes
C7 . C8 . C9 . 120.2(4) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 120.2(4) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 117.5(4) yes
C9 . C10 . H101 . 121.1 no
C11 . C10 . H101 . 121.4 no
C10 . C11 . N2 . 122.4(4) yes
C10 . C11 . H111 . 118.7 no
N2 . C11 . H111 . 118.9 no
P2 . C12 . C13 . 119.5(3) yes
P2 . C12 . C17 . 121.7(3) yes
C13 . C12 . C17 . 118.9(3) yes
C12 . C13 . C14 . 120.9(4) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.4 no
C13 . C14 . C15 . 120.1(4) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C12 . 119.6(4) yes
C16 . C17 . H171 . 120.0 no
C12 . C17 . H171 . 120.3 no
P2 . C18 . C19 . 123.5(3) yes
P2 . C18 . C23 . 117.7(3) yes
C19 . C18 . C23 . 118.8(3) yes
C18 . C19 . C20 . 119.6(4) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C21 . 120.8(4) yes
C19 . C20 . H201 . 119.4 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 119.7(4) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.6(4) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 119.9 no
C18 . C23 . C22 . 120.4(4) yes
C18 . C23 . H231 . 119.8 no
C22 . C23 . H231 . 119.7 no
P2 . C24 . C25 . 124.7(3) yes
P2 . C24 . C29 . 117.7(3) yes
C25 . C24 . C29 . 117.5(3) yes
C24 . C25 . C26 . 119.7(4) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 121.2(3) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 121.0(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 116.4(3) yes
C27 . C28 . C30 . 126.2(3) yes
C29 . C28 . C30 . 117.3(3) yes
C28 . C29 . C24 . 124.2(3) yes
C28 . C29 . O1 . 119.4(3) yes
C24 . C29 . O1 . 116.4(3) yes
C28 . C30 . C31 . 111.6(3) yes
C28 . C30 . C32 . 109.0(3) yes
C31 . C30 . C32 . 109.2(3) yes
C28 . C30 . C33 . 106.4(3) yes
C31 . C30 . C33 . 112.0(3) yes
C32 . C30 . C33 . 108.5(3) yes
C30 . C31 . H311 . 109.6 no
C30 . C31 . H312 . 109.3 no
H311 . C31 . H312 . 109.5 no
C30 . C31 . H313 . 109.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C30 . C32 . H321 . 109.3 no
C30 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C30 . C32 . H323 . 109.7 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C30 . C33 . C34 . 125.9(3) yes
C30 . C33 . C38 . 117.4(3) yes
C34 . C33 . C38 . 116.8(3) yes
C33 . C34 . C35 . 120.3(3) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 121.6(3) yes
C34 . C35 . H351 . 119.1 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C37 . 119.8(3) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.1 no
P1 . C37 . C36 . 124.5(3) yes
P1 . C37 . C38 . 118.1(2) yes
C36 . C37 . C38 . 116.9(3) yes
O1 . C38 . C33 . 119.5(3) yes
O1 . C38 . C37 . 115.9(3) yes
C33 . C38 . C37 . 124.6(3) yes
P1 . C39 . C40 . 118.2(3) yes
P1 . C39 . C44 . 122.2(3) yes
C40 . C39 . C44 . 119.6(3) yes
C39 . C40 . C41 . 119.4(3) yes
C39 . C40 . H401 . 120.2 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 121.0(3) yes
C40 . C41 . H411 . 119.3 no
C42 . C41 . H411 . 119.7 no
C41 . C42 . C43 . 119.5(3) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 120.4 no
C42 . C43 . C44 . 120.4(3) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 120.0 no
C39 . C44 . C43 . 120.1(3) yes
C39 . C44 . H441 . 120.0 no
C43 . C44 . H441 . 119.9 no
P1 . C45 . C46 . 116.0(3) yes
P1 . C45 . C50 . 124.7(3) yes
C46 . C45 . C50 . 119.1(3) yes
C45 . C46 . C47 . 120.6(4) yes
C45 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 119.9(4) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 119.9 no
C47 . C48 . C49 . 120.2(3) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 120.0(4) yes
C48 . C49 . H491 . 119.9 no
C50 . C49 . H491 . 120.1 no
C49 . C50 . C45 . 120.1(3) yes
C49 . C50 . H501 . 120.2 no
C45 . C50 . H501 . 119.7 no
Cl2 . C51 . Cl1 . 114.3(5) yes
Cl2 . C51 . H511 . 106.9 no
Cl1 . C51 . H511 . 107.0 no
Cl2 . C51 . H512 . 109.6 no
Cl1 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 109.5 no
C53 . C52 . H521 . 108.4 no
C53 . C52 . H522 . 109.9 no
H521 . C52 . H522 . 109.5 no
C53 . C52 . H523 . 110.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C52 . C53 . O3 . 92.5(5) yes
C52 . C53 . H531 . 113.4 no
O3 . C53 . H531 . 114.6 no
C52 . C53 . H532 . 113.4 no
O3 . C53 . H532 . 112.8 no
H531 . C53 . H532 . 109.5 no
O3 . C54 . C56 . 103.2(6) yes
O3 . C54 . H541 . 111.1 no
C56 . C54 . H541 . 113.6 no
O3 . C54 . H542 . 110.8 no
C56 . C54 . H542 . 108.5 no
H541 . C54 . H542 . 109.5 no
C54 . C56 . H561 . 110.1 no
C54 . C56 . H562 . 106.6 no
H561 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 111.6 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
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
C21 . H211 . O3 2_665 152 0.95 2.58 3.451(7) 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 0 3 x .
1 4 3 x .
3 2 0 x .
0 1 8 x .
2 -1 1 x .
0 -2 6 x .
1 -1 6 x .
-4 -3 6 x .
0 4 1 x .
3 -3 5 x .
0 5 1 x .
0 5 0 x .
-3 4 4 x .
-4 5 0 x .
-3 6 1 x .
-4 1 1 x .
-1 -4 5 x .
5 0 0 x .
-1 -7 5 x .
-2 -3 3 x .
0 0 4 x .
2 -1 2 x .
1 0 3 x .
2 1 10 x .
0 -4 4 x .
1 -3 9 x .
-1 3 5 x .
####################################################################### 
# 
# 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_ALM042_123K
_database_code_depnum_ccdc_archive 'CCDC 1562458'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm042_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 



_cell_length_a                   10.9688(6)
_cell_length_b                   15.3886(8)
_cell_length_c                   18.2399(10)
_cell_angle_alpha                110.2998(17)
_cell_angle_beta                 97.3701(19)
_cell_angle_gamma                108.6020(18)
_cell_volume                     2636.0(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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            2

# Given Formula = C50 H42 Cl4 Cu1 F6 N2 O1 P3 S1 
# Dc =      1.43 Fooo =   1152.00 Mu =     41.88 M =   1131.23
# Found Formula = C52.50 H48 Cl1 Cu1 F6 N2 O1.50 P3 S1 
# Dc =      1.35 FOOO =   1100.00 Mu =     27.97 M =   1068.95

_chemical_formula_sum            'C52.50 H48 Cl1 Cu1 F6 N2 O1.50 P3 S1'
_chemical_formula_moiety         'C52.50 H48 Cl1 Cu1 F6 N2 O1.50 P3 S1'
_chemical_formula_weight         1068.95


_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    2.797

# Sheldrick geometric approximatio 0.80 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.87
_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            34770
_reflns_number_total             9618
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9618 
# Theoretical number of reflections is about 20018 


_diffrn_reflns_theta_min         4.369
_diffrn_reflns_theta_max         70.052
_diffrn_measured_fraction_theta_max 0.960

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.06
_oxford_diffrn_Wilson_scale      8.28

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

_refine_diff_density_min         -0.64
_refine_diff_density_max         2.15


# 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         9577
_refine_ls_number_restraints     694
_refine_ls_number_parameters     649
_oxford_refine_ls_R_factor_ref   0.0634
_refine_ls_wR_factor_ref         0.1727
_refine_ls_goodness_of_fit_ref   0.9810
_refine_ls_shift/su_max          0.0008557
_refine_ls_shift/su_mean         0.0000250


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9577
_refine_ls_R_factor_all          0.0634
_refine_ls_wR_factor_all         0.1727

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9024
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.1715

# 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: 
 85.9 143. 84.0 33.7 7.30 
;

# 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
C1 C 0.3849(5) 1.1772(3) 0.1927(4) 0.0724 1.0000 Uani . U . . . .
C2 C 0.2010(3) 0.9800(2) 0.13823(19) 0.0305 1.0000 Uani . U . . . .
C3 C 0.1010(4) 1.0153(3) 0.1218(3) 0.0425 1.0000 Uani . U . . . .
C4 C -0.0299(4) 0.9494(3) 0.0966(3) 0.0517 1.0000 Uani . U . . . .
C5 C -0.0617(4) 0.8506(3) 0.0863(3) 0.0434 1.0000 Uani . U . . . .
C6 C 0.0403(3) 0.8205(2) 0.10268(18) 0.0281 1.0000 Uani . U . . . .
C7 C 0.0185(3) 0.7164(3) 0.09813(18) 0.0298 1.0000 Uani . U . . . .
C8 C -0.1095(3) 0.6404(3) 0.0719(2) 0.0335 1.0000 Uani . U . . . .
C9 C -0.1217(4) 0.5492(3) 0.0722(2) 0.0408 1.0000 Uani . U . . . .
C10 C -0.0093(4) 0.5327(3) 0.0952(2) 0.0383 1.0000 Uani . U . . . .
C11 C 0.1174(3) 0.6123(2) 0.11915(17) 0.0208 1.0000 Uani . U . . . .
C12 C 0.4024(3) 0.7348(2) -0.01185(17) 0.0210 1.0000 Uani . U . . . .
C13 C 0.2728(3) 0.7134(2) -0.05202(18) 0.0226 1.0000 Uani . U . . . .
C14 C 0.2249(3) 0.6554(2) -0.13576(19) 0.0273 1.0000 Uani . U . . . .
C15 C 0.3060(3) 0.6183(2) -0.17883(19) 0.0273 1.0000 Uani . U . . . .
C16 C 0.4360(3) 0.6401(2) -0.13908(19) 0.0259 1.0000 Uani . U . . . .
C17 C 0.4838(3) 0.6976(2) -0.05568(18) 0.0247 1.0000 Uani . U . . . .
C18 C 0.5472(3) 0.7398(2) 0.13138(18) 0.0225 1.0000 Uani . U . . . .
C19 C 0.4743(3) 0.6369(2) 0.1063(2) 0.0330 1.0000 Uani . U . . . .
C20 C 0.5285(3) 0.5796(3) 0.1336(2) 0.0362 1.0000 Uani . U . . . .
C21 C 0.6550(4) 0.6246(3) 0.1861(2) 0.0348 1.0000 Uani . U . . . .
C22 C 0.7277(4) 0.7260(3) 0.2109(2) 0.0362 1.0000 Uani . U . . . .
C23 C 0.6748(3) 0.7839(2) 0.1837(2) 0.0292 1.0000 Uani . U . . . .
C24 C 0.5915(3) 0.9257(2) 0.11000(18) 0.0220 1.0000 Uani . U . . . .
C25 C 0.6207(3) 0.9511(2) 0.04582(18) 0.0256 1.0000 Uani . U . . . .
C26 C 0.7115(3) 1.0466(2) 0.06197(19) 0.0287 1.0000 Uani . U . . . .
C27 C 0.7753(3) 1.1182(2) 0.14081(19) 0.0276 1.0000 Uani . U . . . .
C28 C 0.7478(3) 1.0963(2) 0.20678(18) 0.0241 1.0000 Uani . U . . . .
C29 C 0.6550(3) 1.0002(2) 0.18818(18) 0.0218 1.0000 Uani . U . . . .
C30 C 0.8111(3) 1.1673(2) 0.29602(19) 0.0272 1.0000 Uani . U . . . .
C31 C 0.9191(3) 1.1360(3) 0.3302(2) 0.0352 1.0000 Uani . U . . . .
C32 C 0.8762(4) 1.2774(2) 0.3086(2) 0.0352 1.0000 Uani . U . . . .
C33 C 0.7003(3) 1.1510(2) 0.33863(18) 0.0250 1.0000 Uani . U . . . .
C34 C 0.6829(3) 1.2263(2) 0.40135(19) 0.0299 1.0000 Uani . U . . . .
C35 C 0.5796(4) 1.2028(2) 0.43632(19) 0.0316 1.0000 Uani . U . . . .
C36 C 0.4900(3) 1.1033(2) 0.41033(18) 0.0283 1.0000 Uani . U . . . .
C37 C 0.5034(3) 1.0264(2) 0.34783(17) 0.0233 1.0000 Uani . U . . . .
C38 C 0.6089(3) 1.0530(2) 0.31397(17) 0.0223 1.0000 Uani . U . . . .
C39 C 0.4689(3) 0.8280(2) 0.33754(17) 0.0231 1.0000 Uani . U . . . .
C40 C 0.5940(3) 0.8758(2) 0.39291(19) 0.0288 1.0000 Uani . U . . . .
C41 C 0.6520(3) 0.8199(3) 0.4195(2) 0.0350 1.0000 Uani . U . . . .
C42 C 0.5869(4) 0.7173(3) 0.3908(2) 0.0386 1.0000 Uani . U . . . .
C43 C 0.4634(4) 0.6690(3) 0.3351(2) 0.0414 1.0000 Uani . U . . . .
C44 C 0.4045(4) 0.7236(2) 0.3082(2) 0.0345 1.0000 Uani . U . . . .
C45 C 0.2568(3) 0.8986(2) 0.35648(17) 0.0245 1.0000 Uani . U . . . .
C46 C 0.2579(3) 0.8736(2) 0.42267(19) 0.0301 1.0000 Uani . U . . . .
C47 C 0.1585(4) 0.8753(3) 0.4631(2) 0.0367 1.0000 Uani . U . . . .
C48 C 0.0584(4) 0.9030(3) 0.4373(2) 0.0393 1.0000 Uani . U . . . .
C49 C 0.0572(4) 0.9290(3) 0.3727(2) 0.0416 1.0000 Uani . U . . . .
C50 C 0.1556(4) 0.9263(3) 0.3313(2) 0.0356 1.0000 Uani . U . . . .
C51 C 0.9224(8) 1.3984(5) 0.6370(4) 0.0383 0.5000 Uani . U . . . .
C52 C 0.3886(11) 0.5468(7) 0.6174(5) 0.0643 0.5000 Uani D U . . . .
C53 C 0.3386(9) 0.5065(7) 0.5270(5) 0.0610 0.5000 Uani D U . . . .
C54 C 0.2738(9) 0.3655(7) 0.4147(6) 0.0742 0.5000 Uani D U . . . .
C55 C 0.2816(8) 0.2654(7) 0.3916(6) 0.0678 0.5000 Uani D U . . . .
Cu1 Cu 0.30484(4) 0.83003(3) 0.16339(2) 0.0226 1.0000 Uani . U . . . .
P2 P 0.38330(7) 0.89529(5) 0.30023(4) 0.0210 1.0000 Uani . U . . . .
O1 O 0.6187(2) 0.97539(14) 0.25115(12) 0.0221 1.0000 Uani . U . . . .
P1 P 0.46022(7) 0.80898(5) 0.09783(4) 0.0195 1.0000 Uani . U . . . .
N2 N 0.1288(3) 0.70264(19) 0.12170(16) 0.0289 1.0000 Uani . U . . . .
N1 N 0.1706(3) 0.8849(2) 0.12897(15) 0.0274 1.0000 Uani . U . . . .
S1 S 0.37233(9) 1.05195(6) 0.17132(6) 0.0364 1.0000 Uani . U . . . .
Cl2 Cl 0.9981(3) 1.42887(19) 0.56693(13) 0.0762 0.5000 Uani . U . . . .
Cl1 Cl 1.0124(2) 1.37057(15) 0.70197(11) 0.0592 0.5000 Uani . U . . . .
P3 P 0.17678(8) 0.35336(7) 0.16263(6) 0.0357 1.0000 Uani . U . . . .
F2 F 0.3160(2) 0.39824(19) 0.22932(14) 0.0517 1.0000 Uani . U . . . .
F3 F 0.0367(2) 0.3074(2) 0.09636(15) 0.0542 1.0000 Uani . U . . . .
F4 F 0.2267(3) 0.4436(3) 0.1373(2) 0.0866 1.0000 Uani . U . . . .
F5 F 0.2347(3) 0.2901(3) 0.09862(16) 0.0779 1.0000 Uani . U . . . .
F1 F 0.1179(3) 0.4141(2) 0.22826(16) 0.0640 1.0000 Uani . U . . . .
F6 F 0.1251(3) 0.2624(2) 0.1899(2) 0.0703 1.0000 Uani . U . . . .
O2 O 0.3346(7) 0.4117(5) 0.4965(4) 0.0592 0.5000 Uani D U . . . .
H11 H 0.4764 1.2215 0.2113 0.0868 1.0000 Uiso R . . . . .
H12 H 0.3439 1.1797 0.1448 0.0868 1.0000 Uiso R . . . . .
H13 H 0.3411 1.1969 0.2334 0.0868 1.0000 Uiso R . . . . .
H31 H 0.1239 1.0829 0.1281 0.0511 1.0000 Uiso R . . . . .
H41 H -0.0990 0.9717 0.0862 0.0621 1.0000 Uiso R . . . . .
H51 H -0.1522 0.8044 0.0682 0.0521 1.0000 Uiso R . . . . .
H81 H -0.1860 0.6518 0.0543 0.0402 1.0000 Uiso R . . . . .
H91 H -0.2077 0.4972 0.0565 0.0489 1.0000 Uiso R . . . . .
H101 H -0.0166 0.4694 0.0951 0.0459 1.0000 Uiso R . . . . .
H111 H 0.1957 0.6013 0.1336 0.0250 1.0000 Uiso R . . . . .
H131 H 0.2168 0.7382 -0.0226 0.0272 1.0000 Uiso R . . . . .
H141 H 0.1366 0.6413 -0.1633 0.0327 1.0000 Uiso R . . . . .
H151 H 0.2727 0.5780 -0.2356 0.0328 1.0000 Uiso R . . . . .
H161 H 0.4921 0.6158 -0.1688 0.0311 1.0000 Uiso R . . . . .
H171 H 0.5722 0.7116 -0.0284 0.0296 1.0000 Uiso R . . . . .
H191 H 0.3871 0.6057 0.0704 0.0396 1.0000 Uiso R . . . . .
H201 H 0.4784 0.5097 0.1162 0.0434 1.0000 Uiso R . . . . .
H211 H 0.6919 0.5857 0.2050 0.0418 1.0000 Uiso R . . . . .
H221 H 0.8148 0.7567 0.2468 0.0434 1.0000 Uiso R . . . . .
H231 H 0.7260 0.8537 0.2009 0.0350 1.0000 Uiso R . . . . .
H251 H 0.5784 0.9031 -0.0087 0.0308 1.0000 Uiso R . . . . .
H261 H 0.7304 1.0632 0.0180 0.0344 1.0000 Uiso R . . . . .
H271 H 0.8381 1.1825 0.1501 0.0332 1.0000 Uiso R . . . . .
H311 H 0.9599 1.1795 0.3859 0.0423 1.0000 Uiso R . . . . .
H312 H 0.9849 1.1406 0.3009 0.0423 1.0000 Uiso R . . . . .
H313 H 0.8787 1.0686 0.3245 0.0423 1.0000 Uiso R . . . . .
H321 H 0.9144 1.3190 0.3649 0.0423 1.0000 Uiso R . . . . .
H322 H 0.9441 1.2845 0.2809 0.0423 1.0000 Uiso R . . . . .
H323 H 0.8105 1.2970 0.2876 0.0423 1.0000 Uiso R . . . . .
H341 H 0.7430 1.2944 0.4200 0.0358 1.0000 Uiso R . . . . .
H351 H 0.5693 1.2550 0.4786 0.0380 1.0000 Uiso R . . . . .
H361 H 0.4198 1.0880 0.4353 0.0340 1.0000 Uiso R . . . . .
H401 H 0.6401 0.9466 0.4127 0.0345 1.0000 Uiso R . . . . .
H411 H 0.7372 0.8529 0.4578 0.0420 1.0000 Uiso R . . . . .
H421 H 0.6270 0.6797 0.4092 0.0463 1.0000 Uiso R . . . . .
H431 H 0.4186 0.5980 0.3152 0.0497 1.0000 Uiso R . . . . .
H441 H 0.3197 0.6898 0.2695 0.0414 1.0000 Uiso R . . . . .
H461 H 0.3271 0.8551 0.4406 0.0362 1.0000 Uiso R . . . . .
H471 H 0.1595 0.8576 0.5081 0.0441 1.0000 Uiso R . . . . .
H481 H -0.0097 0.9041 0.4646 0.0471 1.0000 Uiso R . . . . .
H491 H -0.0110 0.9490 0.3559 0.0499 1.0000 Uiso R . . . . .
H501 H 0.1532 0.9433 0.2860 0.0427 1.0000 Uiso R . . . . .
H511 H 0.9038 1.4540 0.6683 0.0460 0.5000 Uiso R . . . . .
H512 H 0.8410 1.3414 0.6080 0.0460 0.5000 Uiso R . . . . .
H521 H 0.3930 0.6136 0.6414 0.0772 0.5000 Uiso R . . . . .
H522 H 0.4751 0.5467 0.6311 0.0772 0.5000 Uiso R . . . . .
H523 H 0.3295 0.5056 0.6369 0.0772 0.5000 Uiso R . . . . .
H531 H 0.3973 0.5469 0.5068 0.0732 0.5000 Uiso R . . . . .
H532 H 0.2518 0.5058 0.5126 0.0732 0.5000 Uiso R . . . . .
H541 H 0.3205 0.4013 0.3869 0.0891 0.5000 Uiso R . . . . .
H542 H 0.1837 0.3594 0.4039 0.0891 0.5000 Uiso R . . . . .
H551 H 0.2415 0.2264 0.3351 0.0813 0.5000 Uiso R . . . . .
H552 H 0.3725 0.2737 0.4039 0.0813 0.5000 Uiso R . . . . .
H553 H 0.2357 0.2319 0.4210 0.0813 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3646(6)
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
C1 . S1 . 1.783(4) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.412(5) yes
C2 . N1 . 1.337(4) yes
C2 . S1 . 1.744(3) yes
C3 . C4 . 1.371(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.384(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.377(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.513(5) yes
C6 . N1 . 1.358(4) yes
C7 . C8 . 1.400(5) yes
C7 . N2 . 1.337(4) yes
C8 . C9 . 1.369(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.379(5) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.418(4) yes
C10 . H101 . 0.950 no
C11 . N2 . 1.339(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.391(4) yes
C12 . C17 . 1.399(4) yes
C12 . P1 . 1.826(3) yes
C13 . C14 . 1.398(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.388(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.390(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.392(4) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.398(4) yes
C18 . C23 . 1.389(4) yes
C18 . P1 . 1.835(3) yes
C19 . C20 . 1.393(5) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.381(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.378(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.393(4) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.400(4) yes
C24 . C29 . 1.391(4) yes
C24 . P1 . 1.827(3) yes
C25 . C26 . 1.389(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.386(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.400(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.393(4) yes
C28 . C30 . 1.522(4) yes
C29 . O1 . 1.396(3) yes
C30 . C31 . 1.551(4) yes
C30 . C32 . 1.533(4) yes
C30 . C33 . 1.526(4) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.401(4) yes
C33 . C38 . 1.389(4) yes
C34 . C35 . 1.380(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.398(5) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.393(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.394(4) yes
C37 . P2 . 1.831(3) yes
C38 . O1 . 1.384(3) yes
C39 . C40 . 1.389(4) yes
C39 . C44 . 1.397(4) yes
C39 . P2 . 1.833(3) yes
C40 . C41 . 1.393(5) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.373(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.378(6) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.384(5) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
C45 . C46 . 1.388(4) yes
C45 . C50 . 1.390(5) yes
C45 . P2 . 1.831(3) yes
C46 . C47 . 1.396(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.383(5) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.370(6) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.397(5) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . Cl2 . 1.727(7) yes
C51 . Cl1 . 1.698(8) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.497(5) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . O2 . 1.353(11) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.485(5) yes
C54 . O2 . 1.372(11) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
Cu1 . P2 . 2.2666(8) yes
Cu1 . P1 . 2.2463(8) yes
Cu1 . N2 . 2.079(3) yes
Cu1 . N1 . 2.049(3) yes
Cu1 . S1 . 3.2012(9) yes
P3 . F2 . 1.599(2) yes
P3 . F3 . 1.600(2) yes
P3 . F4 . 1.571(3) yes
P3 . F5 . 1.584(2) yes
P3 . F1 . 1.592(2) yes
P3 . F6 . 1.605(3) 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
S1 . C1 . H11 . 109.5 no
S1 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
S1 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C3 . C2 . N1 . 121.6(3) yes
C3 . C2 . S1 . 125.2(3) yes
N1 . C2 . S1 . 113.1(2) yes
C2 . C3 . C4 . 118.3(3) yes
C2 . C3 . H31 . 120.9 no
C4 . C3 . H31 . 120.9 no
C3 . C4 . C5 . 120.2(4) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 118.8(4) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 123.9(3) yes
C5 . C6 . N1 . 122.0(3) yes
C7 . C6 . N1 . 114.1(3) yes
C6 . C7 . C8 . 121.7(3) yes
C6 . C7 . N2 . 115.6(3) yes
C8 . C7 . N2 . 122.7(3) yes
C7 . C8 . C9 . 118.4(3) yes
C7 . C8 . H81 . 120.8 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . C10 . 120.1(3) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.0 no
C9 . C10 . C11 . 118.5(3) yes
C9 . C10 . H101 . 120.8 no
C11 . C10 . H101 . 120.8 no
C10 . C11 . N2 . 121.4(3) yes
C10 . C11 . H111 . 119.3 no
N2 . C11 . H111 . 119.3 no
C13 . C12 . C17 . 119.6(3) yes
C13 . C12 . P1 . 118.6(2) yes
C17 . C12 . P1 . 121.8(2) yes
C12 . C13 . C14 . 119.9(3) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.2(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.1(3) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 119.8(3) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.1 no
C12 . C17 . C16 . 120.3(3) yes
C12 . C17 . H171 . 119.8 no
C16 . C17 . H171 . 119.8 no
C19 . C18 . C23 . 118.9(3) yes
C19 . C18 . P1 . 116.4(2) yes
C23 . C18 . P1 . 124.6(2) yes
C18 . C19 . C20 . 120.5(3) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 120.0(3) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 119.9(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.7(3) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C18 . 120.1(3) yes
C22 . C23 . H231 . 120.0 no
C18 . C23 . H231 . 120.0 no
C25 . C24 . C29 . 117.0(3) yes
C25 . C24 . P1 . 124.4(2) yes
C29 . C24 . P1 . 118.0(2) yes
C24 . C25 . C26 . 119.9(3) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 121.5(3) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 120.5(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 116.3(3) yes
C27 . C28 . C30 . 126.0(3) yes
C29 . C28 . C30 . 117.7(3) yes
C28 . C29 . C24 . 124.8(3) yes
C28 . C29 . O1 . 119.1(3) yes
C24 . C29 . O1 . 116.1(2) yes
C28 . C30 . C31 . 108.2(3) yes
C28 . C30 . C32 . 112.2(2) yes
C31 . C30 . C32 . 109.1(3) yes
C28 . C30 . C33 . 106.4(2) yes
C31 . C30 . C33 . 108.8(2) yes
C32 . C30 . C33 . 111.9(3) yes
C30 . C31 . H311 . 109.5 no
C30 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
C30 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C30 . C32 . H321 . 109.5 no
C30 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
C30 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C30 . C33 . C34 . 125.7(3) yes
C30 . C33 . C38 . 117.5(3) yes
C34 . C33 . C38 . 116.8(3) yes
C33 . C34 . C35 . 120.9(3) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 120.8(3) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 120.0(3) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 117.5(3) yes
C36 . C37 . P2 . 124.6(2) yes
C38 . C37 . P2 . 117.6(2) yes
C37 . C38 . C33 . 124.0(3) yes
C37 . C38 . O1 . 116.3(2) yes
C33 . C38 . O1 . 119.7(3) yes
C40 . C39 . C44 . 118.8(3) yes
C40 . C39 . P2 . 123.3(2) yes
C44 . C39 . P2 . 117.9(2) yes
C39 . C40 . C41 . 120.1(3) yes
C39 . C40 . H401 . 120.0 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C42 . 120.4(3) yes
C40 . C41 . H411 . 119.8 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C43 . 120.1(3) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.1(3) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C39 . C44 . C43 . 120.5(3) yes
C39 . C44 . H441 . 119.8 no
C43 . C44 . H441 . 119.7 no
C46 . C45 . C50 . 119.1(3) yes
C46 . C45 . P2 . 122.3(2) yes
C50 . C45 . P2 . 118.6(2) yes
C45 . C46 . C47 . 120.7(3) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C48 . 119.6(3) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 120.2 no
C47 . C48 . C49 . 120.2(3) yes
C47 . C48 . H481 . 119.9 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 120.5(3) yes
C48 . C49 . H491 . 119.7 no
C50 . C49 . H491 . 119.7 no
C49 . C50 . C45 . 119.9(3) yes
C49 . C50 . H501 . 120.0 no
C45 . C50 . H501 . 120.0 no
Cl2 . C51 . Cl1 . 115.8(5) yes
Cl2 . C51 . H511 . 107.9 no
Cl1 . C51 . H511 . 107.9 no
Cl2 . C51 . H512 . 107.9 no
Cl1 . C51 . H512 . 107.9 no
H511 . C51 . H512 . 109.5 no
C53 . C52 . H521 . 109.5 no
C53 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
C53 . C52 . H523 . 109.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C52 . C53 . O2 . 106.6(6) yes
C52 . C53 . H531 . 110.2 no
O2 . C53 . H531 . 110.2 no
C52 . C53 . H532 . 110.2 no
O2 . C53 . H532 . 110.2 no
H531 . C53 . H532 . 109.5 no
C55 . C54 . O2 . 102.4(6) yes
C55 . C54 . H541 . 111.2 no
O2 . C54 . H541 . 111.2 no
C55 . C54 . H542 . 111.2 no
O2 . C54 . H542 . 111.2 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . H551 . 109.5 no
C54 . C55 . H552 . 109.5 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
P2 . Cu1 . P1 . 113.33(3) yes
P2 . Cu1 . N2 . 111.24(8) yes
P1 . Cu1 . N2 . 114.12(8) yes
P2 . Cu1 . N1 . 111.71(8) yes
P1 . Cu1 . N1 . 122.20(7) yes
N2 . Cu1 . N1 . 79.70(11) yes
P2 . Cu1 . S1 . 90.06(3) yes
P1 . Cu1 . S1 . 92.25(3) yes
N2 . Cu1 . S1 . 133.25(8) yes
N1 . Cu1 . S1 . 53.59(8) yes
C39 . P2 . C37 . 104.01(13) yes
C39 . P2 . C45 . 103.37(13) yes
C37 . P2 . C45 . 102.31(13) yes
C39 . P2 . Cu1 . 114.67(10) yes
C37 . P2 . Cu1 . 115.45(9) yes
C45 . P2 . Cu1 . 115.36(10) yes
C29 . O1 . C38 . 114.2(2) yes
C18 . P1 . C24 . 105.53(13) yes
C18 . P1 . C12 . 101.78(13) yes
C24 . P1 . C12 . 103.81(13) yes
C18 . P1 . Cu1 . 112.18(9) yes
C24 . P1 . Cu1 . 114.81(9) yes
C12 . P1 . Cu1 . 117.25(9) yes
C11 . N2 . C7 . 119.0(3) yes
C11 . N2 . Cu1 . 126.3(2) yes
C7 . N2 . Cu1 . 114.7(2) yes
C6 . N1 . C2 . 119.1(3) yes
C6 . N1 . Cu1 . 115.7(2) yes
C2 . N1 . Cu1 . 124.8(2) yes
C1 . S1 . C2 . 104.2(2) yes
C1 . S1 . Cu1 . 165.9(2) yes
C2 . S1 . Cu1 . 68.05(11) yes
F2 . P3 . F3 . 179.26(15) yes
F2 . P3 . F4 . 90.79(16) yes
F3 . P3 . F4 . 89.94(16) yes
F2 . P3 . F5 . 89.30(13) yes
F3 . P3 . F5 . 90.82(13) yes
F4 . P3 . F5 . 91.1(2) yes
F2 . P3 . F1 . 90.29(13) yes
F3 . P3 . F1 . 89.57(13) yes
F4 . P3 . F1 . 90.78(19) yes
F5 . P3 . F1 . 178.0(2) yes
F2 . P3 . F6 . 89.06(15) yes
F3 . P3 . F6 . 90.21(15) yes
F4 . P3 . F6 . 178.9(2) yes
F5 . P3 . F6 . 89.92(19) yes
F1 . P3 . F6 . 88.16(17) yes
C54 . O2 . C53 . 109.8(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 -6 5 x .
-1 -4 2 x .
1 -3 4 x .
-2 -2 2 x .
-4 1 3 x .
-1 -3 6 x .
1 1 2 x .
####################################################################### 
# 
# 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_ALM029_123K
_database_code_depnum_ccdc_archive 'CCDC 1562457'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alm029_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Murat Alkan'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 

_cell_length_a                   13.3823(8)
_cell_length_b                   14.0597(8)
_cell_length_c                   17.5669(10)
_cell_angle_alpha                103.548(3)
_cell_angle_beta                 112.186(3)
_cell_angle_gamma                98.856(3)
_cell_volume                     2865.4(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 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            2

# Given Formula = C55 H44 Cl4 Cu1 F6 N2 O2 P3 
# Dc =      1.36 Fooo =   1200.00 Mu =     35.59 M =   1177.23
# Found Formula = C58 H50 Cl6 Cu1 F6 N2 O2 P3 
# Dc =      1.50 FOOO =   1316.00 Mu =     44.49 M =   1290.22

_chemical_formula_sum            'C58 H50 Cl6 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C58 H50 Cl6 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         1290.22


_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    4.449

# Sheldrick geometric approximatio 0.64 0.73 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.73
_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            37703
_reflns_number_total             10515
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10515 
# Theoretical number of reflections is about 21796 


_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_max         70.137
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -16
_reflns_limit_h_max              14
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_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         -1.16
_refine_diff_density_max         1.60


# 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         10451
_refine_ls_number_restraints     0
_refine_ls_number_parameters     703
_oxford_refine_ls_R_factor_ref   0.0771
_refine_ls_wR_factor_ref         0.1855
_refine_ls_goodness_of_fit_ref   1.0491
_refine_ls_shift/su_max          0.0005762
_refine_ls_shift/su_mean         0.0000276


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10451
_refine_ls_R_factor_all          0.0771
_refine_ls_wR_factor_all         0.1855

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9124
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_gt          0.1821

# 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: 
 5.68 7.64 2.18 
;

# 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 0.06999(4) 0.38725(3) 0.72607(3) 0.0202 1.0000 Uani . . . . . .
P1 P 0.24307(6) 0.44311(6) 0.83981(5) 0.0187 1.0000 Uani . . . . . .
P2 P 0.04173(7) 0.23625(6) 0.63174(5) 0.0201 1.0000 Uani . . . . . .
P3 P 0.32732(8) 0.22945(7) 1.28375(6) 0.0323 1.0000 Uani . . . . . .
Cl1 Cl -0.43937(16) 0.10660(15) 0.73581(12) 0.0874 1.0000 Uani . . . . . .
Cl2 Cl -0.35827(18) 0.0893(2) 0.60206(14) 0.1080 1.0000 Uani . . . . . .
Cl3 Cl -0.25720(11) 0.44603(10) 0.48222(9) 0.0581 1.0000 Uani . . . . . .
Cl4 Cl -0.38287(15) 0.36394(14) 0.56776(10) 0.0831 1.0000 Uani . . . . . .
Cl5 Cl 0.29565(9) 0.76460(8) 0.79657(8) 0.0479 1.0000 Uani . . . . . .
Cl6 Cl 0.51013(10) 0.91797(9) 0.89290(10) 0.0655 1.0000 Uani . . . . . .
F1 F 0.3258(4) 0.1650(5) 1.3445(4) 0.1264 1.0000 Uani . . . . . .
F2 F 0.3376(4) 0.3278(4) 1.3539(3) 0.1260 1.0000 Uani . . . . . .
F3 F 0.3311(4) 0.2959(4) 1.2249(3) 0.1150 1.0000 Uani . . . . . .
F4 F 0.4602(2) 0.2532(3) 1.3270(2) 0.0649 1.0000 Uani . . . . . .
F5 F 0.1938(3) 0.2065(3) 1.2385(2) 0.0709 1.0000 Uani . . . . . .
F6 F 0.3190(3) 0.1335(3) 1.2125(3) 0.1138 1.0000 Uani . . . . . .
O1 O -0.0485(2) 0.2760(2) 0.81269(18) 0.0361 1.0000 Uani . . . . . .
O2 O 0.19915(18) 0.22444(15) 0.79031(14) 0.0201 1.0000 Uani . . . . . .
N1 N 0.0252(2) 0.5051(2) 0.67912(18) 0.0254 1.0000 Uani . . . . . .
N2 N -0.0537(2) 0.4105(2) 0.76608(18) 0.0238 1.0000 Uani . . . . . .
C1 C 0.0685(3) 0.5490(3) 0.6333(2) 0.0313 1.0000 Uani . . . . . .
C2 C 0.0441(4) 0.6349(3) 0.6132(3) 0.0385 1.0000 Uani . . . . . .
C3 C -0.0264(4) 0.6782(3) 0.6426(3) 0.0417 1.0000 Uani . . . . . .
C4 C -0.0725(4) 0.6324(3) 0.6881(3) 0.0387 1.0000 Uani . . . . . .
C5 C -0.0453(3) 0.5458(3) 0.7047(2) 0.0268 1.0000 Uani . . . . . .
C6 C -0.0919(3) 0.4928(3) 0.7537(2) 0.0262 1.0000 Uani . . . . . .
C7 C -0.1648(3) 0.5227(3) 0.7859(2) 0.0360 1.0000 Uani . . . . . .
C8 C -0.1989(3) 0.4696(3) 0.8323(3) 0.0373 1.0000 Uani . . . . . .
C9 C -0.1613(3) 0.3855(3) 0.8449(3) 0.0363 1.0000 Uani . . . . . .
C10 C -0.0889(3) 0.3584(3) 0.8093(2) 0.0293 1.0000 Uani . . . . . .
C11 C -0.0442(3) 0.2337(3) 0.8784(3) 0.0321 1.0000 Uani . . . . . .
C12 C -0.1117(3) 0.1371(3) 0.8553(3) 0.0357 1.0000 Uani . . . . . .
C13 C -0.1015(4) 0.0905(3) 0.9178(3) 0.0390 1.0000 Uani . . . . . .
C14 C -0.0220(4) 0.1401(3) 1.0037(3) 0.0389 1.0000 Uani . . . . . .
C15 C 0.0447(3) 0.2381(3) 1.0255(3) 0.0386 1.0000 Uani . . . . . .
C16 C 0.0318(3) 0.2849(3) 0.9634(3) 0.0359 1.0000 Uani . . . . . .
C17 C -0.0834(3) 0.1938(2) 0.5281(2) 0.0245 1.0000 Uani . . . . . .
C18 C -0.1798(3) 0.2191(3) 0.5263(2) 0.0325 1.0000 Uani . . . . . .
C19 C -0.2789(3) 0.1840(3) 0.4490(3) 0.0422 1.0000 Uani . . . . . .
C20 C -0.2780(4) 0.1270(3) 0.3743(2) 0.0390 1.0000 Uani . . . . . .
C21 C -0.1815(4) 0.1032(3) 0.3743(2) 0.0354 1.0000 Uani . . . . . .
C22 C -0.0844(3) 0.1356(2) 0.4516(2) 0.0282 1.0000 Uani . . . . . .
C23 C 0.1540(3) 0.2227(2) 0.5984(2) 0.0226 1.0000 Uani . . . . . .
C24 C 0.1919(3) 0.2964(3) 0.5672(2) 0.0300 1.0000 Uani . . . . . .
C25 C 0.2744(4) 0.2871(3) 0.5377(3) 0.0375 1.0000 Uani . . . . . .
C26 C 0.3201(3) 0.2053(3) 0.5391(3) 0.0365 1.0000 Uani . . . . . .
C27 C 0.2843(3) 0.1337(3) 0.5720(2) 0.0333 1.0000 Uani . . . . . .
C28 C 0.2016(3) 0.1409(3) 0.6005(2) 0.0288 1.0000 Uani . . . . . .
C29 C 0.0257(3) 0.1299(2) 0.6734(2) 0.0212 1.0000 Uani . . . . . .
C30 C -0.0665(3) 0.0442(2) 0.6336(2) 0.0246 1.0000 Uani . . . . . .
C31 C -0.0718(3) -0.0287(3) 0.6753(2) 0.0272 1.0000 Uani . . . . . .
C32 C 0.0139(3) -0.0178(2) 0.7551(2) 0.0260 1.0000 Uani . . . . . .
C33 C 0.1079(3) 0.0660(2) 0.7954(2) 0.0230 1.0000 Uani . . . . . .
C34 C 0.1093(3) 0.1380(2) 0.7536(2) 0.0204 1.0000 Uani . . . . . .
C35 C 0.2095(3) 0.0836(2) 0.8809(2) 0.0237 1.0000 Uani . . . . . .
C36 C 0.3045(3) 0.0527(2) 0.8593(2) 0.0252 1.0000 Uani . . . . . .
C37 C 0.1836(3) 0.0227(3) 0.9352(2) 0.0285 1.0000 Uani . . . . . .
C38 C 0.2495(3) 0.1984(2) 0.9290(2) 0.0220 1.0000 Uani . . . . . .
C39 C 0.2950(3) 0.2425(3) 1.0184(2) 0.0238 1.0000 Uani . . . . . .
C40 C 0.3322(3) 0.3479(3) 1.0565(2) 0.0241 1.0000 Uani . . . . . .
C41 C 0.3221(3) 0.4111(2) 1.0055(2) 0.0228 1.0000 Uani . . . . . .
C42 C 0.2758(3) 0.3699(2) 0.9148(2) 0.0200 1.0000 Uani . . . . . .
C43 C 0.2422(3) 0.2636(2) 0.8801(2) 0.0199 1.0000 Uani . . . . . .
C44 C 0.3517(3) 0.4453(2) 0.8007(2) 0.0224 1.0000 Uani . . . . . .
C45 C 0.4187(3) 0.3783(3) 0.8076(2) 0.0292 1.0000 Uani . . . . . .
C46 C 0.4944(3) 0.3812(3) 0.7714(3) 0.0381 1.0000 Uani . . . . . .
C47 C 0.5064(3) 0.4508(3) 0.7297(2) 0.0371 1.0000 Uani . . . . . .
C48 C 0.4406(3) 0.5191(3) 0.7229(2) 0.0335 1.0000 Uani . . . . . .
C49 C 0.3620(3) 0.5150(3) 0.7572(2) 0.0268 1.0000 Uani . . . . . .
C50 C 0.2840(3) 0.5721(2) 0.9138(2) 0.0213 1.0000 Uani . . . . . .
C51 C 0.1999(3) 0.6126(3) 0.9263(2) 0.0282 1.0000 Uani . . . . . .
C52 C 0.2275(4) 0.7098(3) 0.9831(3) 0.0365 1.0000 Uani . . . . . .
C53 C 0.3381(4) 0.7672(3) 1.0270(3) 0.0369 1.0000 Uani . . . . . .
C54 C 0.4228(3) 0.7278(3) 1.0164(2) 0.0317 1.0000 Uani . . . . . .
C55 C 0.3956(3) 0.6303(3) 0.9599(2) 0.0269 1.0000 Uani . . . . . .
C56 C -0.4341(6) 0.0277(5) 0.6459(4) 0.0698 1.0000 Uani . . . . . .
C57 C -0.3702(5) 0.4461(5) 0.5082(4) 0.0684 1.0000 Uani . . . . . .
C58 C 0.4402(4) 0.7914(3) 0.8259(3) 0.0458 1.0000 Uani . . . . . .
H11 H 0.1173 0.5194 0.6140 0.0378 1.0000 Uiso R . . . . .
H21 H 0.0749 0.6631 0.5802 0.0460 1.0000 Uiso R . . . . .
H31 H -0.0426 0.7386 0.6319 0.0507 1.0000 Uiso R . . . . .
H41 H -0.1223 0.6601 0.7077 0.0464 1.0000 Uiso R . . . . .
H71 H -0.1912 0.5799 0.7764 0.0427 1.0000 Uiso R . . . . .
H81 H -0.2483 0.4903 0.8559 0.0467 1.0000 Uiso R . . . . .
H91 H -0.1840 0.3475 0.8765 0.0435 1.0000 Uiso R . . . . .
H121 H -0.1651 0.1034 0.7968 0.0444 1.0000 Uiso R . . . . .
H131 H -0.1479 0.0244 0.9029 0.0476 1.0000 Uiso R . . . . .
H141 H -0.0138 0.1074 1.0465 0.0462 1.0000 Uiso R . . . . .
H151 H 0.0987 0.2721 1.0836 0.0471 1.0000 Uiso R . . . . .
H161 H 0.0754 0.3522 0.9783 0.0451 1.0000 Uiso R . . . . .
H181 H -0.1786 0.2610 0.5778 0.0392 1.0000 Uiso R . . . . .
H191 H -0.3460 0.1989 0.4486 0.0512 1.0000 Uiso R . . . . .
H201 H -0.3446 0.1037 0.3217 0.0470 1.0000 Uiso R . . . . .
H211 H -0.1816 0.0652 0.3218 0.0427 1.0000 Uiso R . . . . .
H221 H -0.0186 0.1175 0.4522 0.0343 1.0000 Uiso R . . . . .
H241 H 0.1616 0.3532 0.5664 0.0373 1.0000 Uiso R . . . . .
H251 H 0.2991 0.3373 0.5159 0.0460 1.0000 Uiso R . . . . .
H261 H 0.3756 0.1988 0.5184 0.0442 1.0000 Uiso R . . . . .
H271 H 0.3169 0.0784 0.5747 0.0398 1.0000 Uiso R . . . . .
H281 H 0.1772 0.0901 0.6219 0.0350 1.0000 Uiso R . . . . .
H301 H -0.1249 0.0357 0.5788 0.0295 1.0000 Uiso R . . . . .
H311 H -0.1347 -0.0866 0.6486 0.0327 1.0000 Uiso R . . . . .
H321 H 0.0083 -0.0676 0.7827 0.0316 1.0000 Uiso R . . . . .
H361 H 0.3683 0.0632 0.9118 0.0320 1.0000 Uiso R . . . . .
H362 H 0.2798 -0.0170 0.8253 0.0320 1.0000 Uiso R . . . . .
H363 H 0.3238 0.0930 0.8279 0.0320 1.0000 Uiso R . . . . .
H371 H 0.2490 0.0359 0.9872 0.0356 1.0000 Uiso R . . . . .
H372 H 0.1260 0.0422 0.9490 0.0356 1.0000 Uiso R . . . . .
H373 H 0.1594 -0.0477 0.9035 0.0356 1.0000 Uiso R . . . . .
H391 H 0.3012 0.2004 1.0542 0.0301 1.0000 Uiso R . . . . .
H401 H 0.3645 0.3769 1.1179 0.0299 1.0000 Uiso R . . . . .
H411 H 0.3469 0.4828 1.0322 0.0275 1.0000 Uiso R . . . . .
H451 H 0.4125 0.3306 0.8371 0.0361 1.0000 Uiso R . . . . .
H461 H 0.5389 0.3344 0.7751 0.0459 1.0000 Uiso R . . . . .
H471 H 0.5593 0.4525 0.7058 0.0443 1.0000 Uiso R . . . . .
H481 H 0.4495 0.5681 0.6952 0.0409 1.0000 Uiso R . . . . .
H491 H 0.3148 0.5594 0.7505 0.0333 1.0000 Uiso R . . . . .
H511 H 0.1239 0.5735 0.8958 0.0340 1.0000 Uiso R . . . . .
H521 H 0.1703 0.7372 0.9911 0.0436 1.0000 Uiso R . . . . .
H531 H 0.3566 0.8339 1.0654 0.0447 1.0000 Uiso R . . . . .
H541 H 0.4987 0.7670 1.0476 0.0375 1.0000 Uiso R . . . . .
H551 H 0.4530 0.6032 0.9519 0.0326 1.0000 Uiso R . . . . .
H561 H -0.5086 -0.0034 0.6024 0.0862 1.0000 Uiso R . . . . .
H562 H -0.4001 -0.0231 0.6628 0.0862 1.0000 Uiso R . . . . .
H571 H -0.3613 0.5133 0.5414 0.0833 1.0000 Uiso R . . . . .
H572 H -0.4367 0.4257 0.4556 0.0833 1.0000 Uiso R . . . . .
H581 H 0.4701 0.7473 0.8564 0.0553 1.0000 Uiso R . . . . .
H582 H 0.4521 0.7801 0.7749 0.0553 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11111(5)
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 . P1 . 2.2767(9) yes
Cu1 . P2 . 2.2422(9) yes
Cu1 . N1 . 2.087(3) yes
Cu1 . N2 . 2.068(3) yes
P1 . C42 . 1.824(3) yes
P1 . C44 . 1.827(3) yes
P1 . C50 . 1.826(3) yes
P2 . C17 . 1.832(3) yes
P2 . C23 . 1.827(3) yes
P2 . C29 . 1.830(3) yes
P3 . F1 . 1.557(4) yes
P3 . F2 . 1.570(4) yes
P3 . F3 . 1.557(3) yes
P3 . F4 . 1.590(3) yes
P3 . F5 . 1.599(3) yes
P3 . F6 . 1.568(3) yes
Cl1 . C56 . 1.737(6) yes
Cl2 . C56 . 1.734(6) yes
Cl3 . C57 . 1.736(6) yes
Cl4 . C57 . 1.761(7) yes
Cl5 . C58 . 1.756(5) yes
Cl6 . C58 . 1.761(5) yes
O1 . C10 . 1.357(5) yes
O1 . C11 . 1.405(4) yes
O2 . C34 . 1.391(4) yes
O2 . C43 . 1.390(4) yes
N1 . C1 . 1.356(5) yes
N1 . C5 . 1.337(5) yes
N2 . C6 . 1.364(4) yes
N2 . C10 . 1.326(5) yes
C1 . C2 . 1.387(5) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.387(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.388(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.387(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.499(5) yes
C6 . C7 . 1.371(5) yes
C7 . C8 . 1.376(6) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.386(6) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.391(5) yes
C9 . H91 . 0.950 no
C11 . C12 . 1.382(5) yes
C11 . C16 . 1.380(6) yes
C12 . C13 . 1.380(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.401(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.400(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.372(6) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.381(5) yes
C17 . C22 . 1.394(5) yes
C18 . C19 . 1.404(6) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.374(6) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.384(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.391(5) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.394(5) yes
C23 . C28 . 1.399(5) yes
C24 . C25 . 1.397(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.384(6) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.381(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.384(5) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.401(5) yes
C29 . C34 . 1.395(5) yes
C30 . C31 . 1.399(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.392(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.396(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.385(4) yes
C33 . C35 . 1.532(4) yes
C35 . C36 . 1.550(4) yes
C35 . C37 . 1.518(4) yes
C35 . C38 . 1.536(4) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.388(5) yes
C38 . C43 . 1.386(4) yes
C39 . C40 . 1.396(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.389(5) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.404(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.402(4) yes
C44 . C45 . 1.393(5) yes
C44 . C49 . 1.396(5) yes
C45 . C46 . 1.386(5) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.376(6) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.395(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.395(5) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.401(5) yes
C50 . C55 . 1.398(5) yes
C51 . C52 . 1.388(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.384(6) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.390(6) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.390(5) yes
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 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
P1 . Cu1 . P2 . 113.29(3) yes
P1 . Cu1 . N1 . 111.01(8) yes
P2 . Cu1 . N1 . 119.20(8) yes
P1 . Cu1 . N2 . 111.65(8) yes
P2 . Cu1 . N2 . 118.52(8) yes
N1 . Cu1 . N2 . 78.76(11) yes
Cu1 . P1 . C42 . 117.37(10) yes
Cu1 . P1 . C44 . 110.35(11) yes
C42 . P1 . C44 . 104.94(15) yes
Cu1 . P1 . C50 . 117.79(11) yes
C42 . P1 . C50 . 101.88(14) yes
C44 . P1 . C50 . 102.81(14) yes
Cu1 . P2 . C17 . 117.40(11) yes
Cu1 . P2 . C23 . 115.73(10) yes
C17 . P2 . C23 . 102.89(15) yes
Cu1 . P2 . C29 . 113.55(10) yes
C17 . P2 . C29 . 102.16(15) yes
C23 . P2 . C29 . 103.18(14) yes
F1 . P3 . F2 . 91.1(3) yes
F1 . P3 . F3 . 178.7(3) yes
F2 . P3 . F3 . 87.9(3) yes
F1 . P3 . F4 . 87.9(2) yes
F2 . P3 . F4 . 88.9(2) yes
F3 . P3 . F4 . 91.1(2) yes
F1 . P3 . F5 . 93.3(2) yes
F2 . P3 . F5 . 91.4(2) yes
F3 . P3 . F5 . 87.6(2) yes
F4 . P3 . F5 . 178.7(2) yes
F1 . P3 . F6 . 90.6(4) yes
F2 . P3 . F6 . 178.1(3) yes
F3 . P3 . F6 . 90.4(3) yes
F4 . P3 . F6 . 90.31(19) yes
F5 . P3 . F6 . 89.4(2) yes
C10 . O1 . C11 . 119.4(3) yes
C34 . O2 . C43 . 113.8(2) yes
Cu1 . N1 . C1 . 126.4(2) yes
Cu1 . N1 . C5 . 115.0(2) yes
C1 . N1 . C5 . 118.3(3) yes
Cu1 . N2 . C6 . 115.6(2) yes
Cu1 . N2 . C10 . 125.0(2) yes
C6 . N2 . C10 . 119.1(3) yes
N1 . C1 . C2 . 122.9(4) yes
N1 . C1 . H11 . 118.4 no
C2 . C1 . H11 . 118.7 no
C1 . C2 . C3 . 118.2(4) yes
C1 . C2 . H21 . 120.8 no
C3 . C2 . H21 . 121.0 no
C2 . C3 . C4 . 119.1(4) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . N1 . 122.1(4) yes
C4 . C5 . C6 . 122.1(3) yes
N1 . C5 . C6 . 115.8(3) yes
C5 . C6 . N2 . 114.1(3) yes
C5 . C6 . C7 . 124.8(3) yes
N2 . C6 . C7 . 121.2(3) yes
C6 . C7 . C8 . 119.3(4) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 120.1(3) yes
C7 . C8 . H81 . 120.2 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C10 . 117.4(4) yes
C8 . C9 . H91 . 121.6 no
C10 . C9 . H91 . 121.0 no
C9 . C10 . O1 . 124.7(3) yes
C9 . C10 . N2 . 122.8(3) yes
O1 . C10 . N2 . 112.5(3) yes
O1 . C11 . C12 . 118.5(4) yes
O1 . C11 . C16 . 120.3(3) yes
C12 . C11 . C16 . 121.0(4) yes
C11 . C12 . C13 . 119.5(4) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.4 no
C12 . C13 . C14 . 120.2(4) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 119.4 no
C13 . C14 . C15 . 119.1(4) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 120.3(4) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 120.2 no
C11 . C16 . C15 . 119.9(4) yes
C11 . C16 . H161 . 119.7 no
C15 . C16 . H161 . 120.4 no
P2 . C17 . C18 . 118.8(3) yes
P2 . C17 . C22 . 121.9(3) yes
C18 . C17 . C22 . 119.3(3) yes
C17 . C18 . C19 . 120.6(4) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 119.1(4) yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C21 . 121.1(4) yes
C19 . C20 . H201 . 119.5 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . C22 . 119.5(4) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.4 no
C17 . C22 . C21 . 120.4(4) yes
C17 . C22 . H221 . 119.9 no
C21 . C22 . H221 . 119.7 no
P2 . C23 . C24 . 118.1(3) yes
P2 . C23 . C28 . 123.3(3) yes
C24 . C23 . C28 . 118.6(3) yes
C23 . C24 . C25 . 120.2(3) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.8(3) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C27 . 118.8(3) yes
C25 . C26 . H261 . 120.6 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . C28 . 121.2(4) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 119.5 no
C23 . C28 . C27 . 120.3(3) yes
C23 . C28 . H281 . 119.8 no
C27 . C28 . H281 . 119.9 no
P2 . C29 . C30 . 125.2(3) yes
P2 . C29 . C34 . 117.1(2) yes
C30 . C29 . C34 . 117.6(3) yes
C29 . C30 . C31 . 119.5(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.4 no
C30 . C31 . C32 . 121.0(3) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 119.5 no
C31 . C32 . C33 . 120.7(3) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 116.9(3) yes
C32 . C33 . C35 . 125.4(3) yes
C34 . C33 . C35 . 117.7(3) yes
C29 . C34 . O2 . 115.3(3) yes
C29 . C34 . C33 . 124.3(3) yes
O2 . C34 . C33 . 120.4(3) yes
C33 . C35 . C36 . 108.3(3) yes
C33 . C35 . C37 . 112.6(3) yes
C36 . C35 . C37 . 109.2(3) yes
C33 . C35 . C38 . 106.9(3) yes
C36 . C35 . C38 . 107.6(3) yes
C37 . C35 . C38 . 112.1(3) yes
C35 . C36 . H361 . 109.3 no
C35 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.5 no
C35 . C37 . H372 . 109.2 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.7 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . C39 . 125.0(3) yes
C35 . C38 . C43 . 117.9(3) yes
C39 . C38 . C43 . 117.0(3) yes
C38 . C39 . C40 . 120.9(3) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 120.6(3) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.5 no
C40 . C41 . C42 . 120.4(3) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.7 no
P1 . C42 . C41 . 124.9(2) yes
P1 . C42 . C43 . 118.1(2) yes
C41 . C42 . C43 . 116.6(3) yes
C42 . C43 . O2 . 115.6(3) yes
C42 . C43 . C38 . 124.4(3) yes
O2 . C43 . C38 . 120.0(3) yes
P1 . C44 . C45 . 123.7(3) yes
P1 . C44 . C49 . 117.0(2) yes
C45 . C44 . C49 . 119.3(3) yes
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 121.1(4) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.2 no
C46 . C47 . C48 . 119.7(3) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C49 . 119.6(4) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 120.4 no
C44 . C49 . C48 . 120.4(3) yes
C44 . C49 . H491 . 119.7 no
C48 . C49 . H491 . 119.9 no
P1 . C50 . C51 . 118.2(2) yes
P1 . C50 . C55 . 122.5(3) yes
C51 . C50 . C55 . 119.2(3) yes
C50 . C51 . C52 . 120.1(3) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 120.0 no
C51 . C52 . C53 . 120.0(3) yes
C51 . C52 . H521 . 119.9 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 120.7(3) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.5 no
C53 . C54 . C55 . 119.5(3) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 120.2 no
C50 . C55 . C54 . 120.5(3) yes
C50 . C55 . H551 . 119.7 no
C54 . C55 . H551 . 119.9 no
Cl1 . C56 . Cl2 . 114.3(4) yes
Cl1 . C56 . H561 . 108.4 no
Cl2 . C56 . H561 . 108.5 no
Cl1 . C56 . H562 . 108.3 no
Cl2 . C56 . H562 . 107.8 no
H561 . C56 . H562 . 109.5 no
Cl4 . C57 . Cl3 . 113.4(3) yes
Cl4 . C57 . H571 . 108.8 no
Cl3 . C57 . H571 . 108.3 no
Cl4 . C57 . H572 . 108.6 no
Cl3 . C57 . H572 . 108.2 no
H571 . C57 . H572 . 109.5 no
Cl6 . C58 . Cl5 . 111.7(2) yes
Cl6 . C58 . H581 . 108.8 no
Cl5 . C58 . H581 . 108.7 no
Cl6 . C58 . H582 . 109.0 no
Cl5 . C58 . H582 . 109.1 no
H581 . C58 . H582 . 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
-1 1 3 x .
-1 2 2 x .
-2 -3 4 x .
-1 -2 3 x .
-1 1 4 x .
-1 -3 3 x .
-1 2 3 x .
-2 -4 6 x .
-2 -2 5 x .
-3 4 5 x .
-3 1 5 x .
1 2 6 x .
-4 4 11 x .
-4 -4 11 x .
-3 -4 5 x .
-3 -1 9 x .
-2 2 5 x .
0 -9 4 x .
-6 -2 13 x .
-3 -4 8 x .
-9 -4 6 x .
