# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_SK058_123K
_database_code_depnum_ccdc_archive 'CCDC 1535141'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-22
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'sk058_123k_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
Et2O / DCM 
;
#end of refcif 
_cell_length_a                   15.3402(6)
_cell_length_b                   14.2344(5)
_cell_length_c                   19.2659(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.9159(12)
_cell_angle_gamma                90
_cell_volume                     4206.34(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C49 H39 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.61 Fooo =   1984.00 Mu =     35.16 M =   1022.22
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.55 FOOO =   1984.00 Mu =     34.91 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    3.491

# Sheldrick geometric approximatio 0.71 0.76 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.76
_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            35307
_reflns_number_total             7329
_diffrn_reflns_av_R_equivalents  0.022
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7329 
# Theoretical number of reflections is about 14860 


_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         66.586
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        66.580
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_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         -0.39
_refine_diff_density_max         0.88


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_number_parameters     541
_oxford_refine_ls_R_factor_ref   0.0282
_refine_ls_wR_factor_ref         0.0673
_refine_ls_goodness_of_fit_ref   0.8936
_refine_ls_shift/su_max          0.0023480
_refine_ls_shift/su_mean         0.0000947


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7329
_refine_ls_R_factor_all          0.0282
_refine_ls_wR_factor_all         0.0673

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7293
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_gt          0.0673

# 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: 
 3.87 5.78 2.69 0.699 
;

# 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
Br1 Br 0.888821(13) 0.085452(14) 0.610785(10) 0.0278 1.0000 Uani . . . . . .
C2 C 0.95078(12) 0.14244(13) 0.53751(10) 0.0222 1.0000 Uani . . . . . .
N1 N 0.90947(9) 0.20943(10) 0.50220(8) 0.0185 1.0000 Uani . . . . . .
Cu1 Cu 0.787702(15) 0.269406(16) 0.519600(12) 0.0151 1.0000 Uani . . . . . .
P2 P 0.77468(3) 0.39605(3) 0.58966(2) 0.0150 1.0000 Uani . . . . . .
C6 C 0.84501(11) 0.41263(12) 0.66572(9) 0.0183 1.0000 Uani . . . . . .
C7 C 0.89171(12) 0.33594(13) 0.69112(10) 0.0252 1.0000 Uani . . . . . .
C8 C 0.94493(13) 0.34521(15) 0.74988(11) 0.0308 1.0000 Uani . . . . . .
C9 C 0.95140(12) 0.43060(15) 0.78328(10) 0.0275 1.0000 Uani . . . . . .
C10 C 0.90610(12) 0.50795(14) 0.75801(9) 0.0234 1.0000 Uani . . . . . .
C11 C 0.85296(11) 0.49967(13) 0.69910(9) 0.0204 1.0000 Uani . . . . . .
C12 C 0.79167(11) 0.50392(12) 0.54050(9) 0.0168 1.0000 Uani . . . . . .
C13 C 0.87603(11) 0.52242(13) 0.51825(9) 0.0210 1.0000 Uani . . . . . .
C14 C 0.89230(12) 0.59788(13) 0.47501(10) 0.0245 1.0000 Uani . . . . . .
C15 C 0.82439(12) 0.65561(13) 0.45308(10) 0.0243 1.0000 Uani . . . . . .
C16 C 0.74103(13) 0.63786(13) 0.47500(11) 0.0273 1.0000 Uani . . . . . .
C17 C 0.72413(12) 0.56258(13) 0.51884(10) 0.0235 1.0000 Uani . . . . . .
C18 C 0.66454(11) 0.40314(12) 0.62415(9) 0.0181 1.0000 Uani . . . . . .
C19 C 0.59434(11) 0.38179(12) 0.57989(9) 0.0184 1.0000 Uani . . . . . .
O1 O 0.61384(7) 0.37467(8) 0.50975(6) 0.0181 1.0000 Uani . . . . . .
C21 C 0.56215(11) 0.31498(12) 0.46858(9) 0.0174 1.0000 Uani . . . . . .
C22 C 0.58134(11) 0.21899(12) 0.46651(9) 0.0168 1.0000 Uani . . . . . .
P1 P 0.67242(3) 0.17324(3) 0.51943(2) 0.0149 1.0000 Uani . . . . . .
C24 C 0.69015(11) 0.05772(12) 0.48095(9) 0.0177 1.0000 Uani . . . . . .
C25 C 0.72218(12) 0.05434(14) 0.41334(10) 0.0240 1.0000 Uani . . . . . .
C26 C 0.73572(13) -0.03122(14) 0.38103(10) 0.0271 1.0000 Uani . . . . . .
C27 C 0.71984(12) -0.11461(13) 0.41619(10) 0.0255 1.0000 Uani . . . . . .
C28 C 0.69158(13) -0.11163(13) 0.48399(10) 0.0262 1.0000 Uani . . . . . .
C29 C 0.67626(12) -0.02593(13) 0.51629(9) 0.0212 1.0000 Uani . . . . . .
C30 C 0.62018(11) 0.14880(12) 0.60188(9) 0.0180 1.0000 Uani . . . . . .
C31 C 0.53518(12) 0.11412(13) 0.60484(10) 0.0234 1.0000 Uani . . . . . .
C32 C 0.49704(13) 0.09720(15) 0.66834(11) 0.0302 1.0000 Uani . . . . . .
C33 C 0.54338(14) 0.11453(15) 0.72941(10) 0.0326 1.0000 Uani . . . . . .
C34 C 0.62702(14) 0.14976(15) 0.72693(10) 0.0315 1.0000 Uani . . . . . .
C35 C 0.66561(12) 0.16682(13) 0.66348(9) 0.0226 1.0000 Uani . . . . . .
C36 C 0.52922(11) 0.16303(13) 0.42289(9) 0.0206 1.0000 Uani . . . . . .
C37 C 0.46125(11) 0.20134(14) 0.38349(9) 0.0235 1.0000 Uani . . . . . .
C38 C 0.44491(11) 0.29691(14) 0.38598(9) 0.0246 1.0000 Uani . . . . . .
C39 C 0.49599(11) 0.35445(13) 0.42828(9) 0.0224 1.0000 Uani . . . . . .
C40 C 0.51026(12) 0.37042(13) 0.60419(10) 0.0249 1.0000 Uani . . . . . .
C41 C 0.49576(13) 0.38016(14) 0.67497(11) 0.0305 1.0000 Uani . . . . . .
C42 C 0.56377(13) 0.40240(14) 0.71979(11) 0.0301 1.0000 Uani . . . . . .
C43 C 0.64743(13) 0.41376(13) 0.69478(10) 0.0247 1.0000 Uani . . . . . .
N2 N 0.81764(9) 0.33023(10) 0.42486(7) 0.0175 1.0000 Uani . . . . . .
C45 C 0.90191(11) 0.32021(12) 0.40756(9) 0.0191 1.0000 Uani . . . . . .
C46 C 0.95119(11) 0.24716(13) 0.44678(9) 0.0199 1.0000 Uani . . . . . .
C47 C 1.03424(12) 0.21799(14) 0.42854(10) 0.0261 1.0000 Uani . . . . . .
C48 C 1.07585(12) 0.14972(15) 0.46773(11) 0.0300 1.0000 Uani . . . . . .
C49 C 1.03427(12) 0.11048(14) 0.52349(11) 0.0282 1.0000 Uani . . . . . .
C50 C 0.93983(13) 0.37614(14) 0.35680(10) 0.0273 1.0000 Uani . . . . . .
C51 C 0.88874(14) 0.44288(15) 0.32281(10) 0.0301 1.0000 Uani . . . . . .
C52 C 0.80194(13) 0.45175(14) 0.33936(10) 0.0264 1.0000 Uani . . . . . .
C53 C 0.76918(12) 0.39462(13) 0.39089(9) 0.0208 1.0000 Uani . . . . . .
P3 P 0.77953(3) -0.20522(4) 0.72062(3) 0.0275 1.0000 Uani . . . . . .
F6 F 0.71833(10) -0.29290(12) 0.73723(8) 0.0580 1.0000 Uani . . . . . .
F1 F 0.86172(9) -0.27363(9) 0.71259(8) 0.0462 1.0000 Uani . . . . . .
F2 F 0.75814(9) -0.21832(12) 0.63986(7) 0.0520 1.0000 Uani . . . . . .
F3 F 0.84118(8) -0.11820(10) 0.70258(9) 0.0496 1.0000 Uani . . . . . .
F5 F 0.80082(12) -0.19040(15) 0.79981(7) 0.0707 1.0000 Uani . . . . . .
F4 F 0.69838(9) -0.13500(12) 0.72608(9) 0.0599 1.0000 Uani . . . . . .
H71 H 0.8872 0.2770 0.6683 0.0302 1.0000 Uiso R . . . . .
H81 H 0.9768 0.2927 0.7670 0.0370 1.0000 Uiso R . . . . .
H91 H 0.9870 0.4365 0.8238 0.0330 1.0000 Uiso R . . . . .
H101 H 0.9114 0.5668 0.7810 0.0281 1.0000 Uiso R . . . . .
H111 H 0.8222 0.5528 0.6816 0.0244 1.0000 Uiso R . . . . .
H131 H 0.9227 0.4829 0.5329 0.0252 1.0000 Uiso R . . . . .
H141 H 0.9500 0.6102 0.4603 0.0294 1.0000 Uiso R . . . . .
H151 H 0.8354 0.7071 0.4231 0.0292 1.0000 Uiso R . . . . .
H161 H 0.6945 0.6774 0.4600 0.0327 1.0000 Uiso R . . . . .
H171 H 0.6664 0.5513 0.5340 0.0282 1.0000 Uiso R . . . . .
H251 H 0.7347 0.1111 0.3895 0.0288 1.0000 Uiso R . . . . .
H261 H 0.7559 -0.0329 0.3347 0.0325 1.0000 Uiso R . . . . .
H271 H 0.7283 -0.1733 0.3938 0.0306 1.0000 Uiso R . . . . .
H281 H 0.6826 -0.1685 0.5087 0.0315 1.0000 Uiso R . . . . .
H291 H 0.6562 -0.0246 0.5627 0.0254 1.0000 Uiso R . . . . .
H311 H 0.5033 0.1021 0.5631 0.0281 1.0000 Uiso R . . . . .
H321 H 0.4391 0.0737 0.6700 0.0363 1.0000 Uiso R . . . . .
H331 H 0.5175 0.1021 0.7729 0.0392 1.0000 Uiso R . . . . .
H341 H 0.6584 0.1624 0.7688 0.0378 1.0000 Uiso R . . . . .
H351 H 0.7233 0.1909 0.6621 0.0271 1.0000 Uiso R . . . . .
H361 H 0.5405 0.0975 0.4201 0.0248 1.0000 Uiso R . . . . .
H371 H 0.4260 0.1619 0.3548 0.0282 1.0000 Uiso R . . . . .
H381 H 0.3988 0.3231 0.3588 0.0295 1.0000 Uiso R . . . . .
H391 H 0.4857 0.4202 0.4296 0.0269 1.0000 Uiso R . . . . .
H401 H 0.4634 0.3562 0.5731 0.0298 1.0000 Uiso R . . . . .
H411 H 0.4388 0.3715 0.6925 0.0366 1.0000 Uiso R . . . . .
H421 H 0.5533 0.4100 0.7679 0.0361 1.0000 Uiso R . . . . .
H431 H 0.6938 0.4290 0.7261 0.0297 1.0000 Uiso R . . . . .
H471 H 1.0621 0.2447 0.3895 0.0313 1.0000 Uiso R . . . . .
H481 H 1.1330 0.1299 0.4563 0.0360 1.0000 Uiso R . . . . .
H491 H 1.0616 0.0635 0.5513 0.0339 1.0000 Uiso R . . . . .
H501 H 0.9995 0.3687 0.3457 0.0328 1.0000 Uiso R . . . . .
H511 H 0.9134 0.4822 0.2884 0.0362 1.0000 Uiso R . . . . .
H521 H 0.7656 0.4960 0.3160 0.0317 1.0000 Uiso R . . . . .
H531 H 0.7096 0.4012 0.4028 0.0250 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.081972(12)
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
Br1 . C2 . 1.8966(19) yes
C2 . N1 . 1.327(2) yes
C2 . C49 . 1.390(3) yes
N1 . Cu1 . 2.0858(14) yes
N1 . C46 . 1.364(2) yes
Cu1 . P2 . 2.2628(5) yes
Cu1 . P1 . 2.2362(5) yes
Cu1 . N2 . 2.0782(14) yes
P2 . C6 . 1.8211(17) yes
P2 . C12 . 1.8248(17) yes
P2 . C18 . 1.8283(17) yes
C6 . C7 . 1.390(3) yes
C6 . C11 . 1.400(3) yes
C7 . C8 . 1.391(3) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.378(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.386(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.392(2) yes
C10 . H101 . 0.950 no
C11 . H111 . 0.950 no
C12 . C13 . 1.395(2) yes
C12 . C17 . 1.390(2) yes
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.387(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.376(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.391(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . C19 . 1.396(3) yes
C18 . C43 . 1.398(3) yes
C19 . O1 . 1.392(2) yes
C19 . C40 . 1.389(3) yes
O1 . C21 . 1.400(2) yes
C21 . C22 . 1.398(3) yes
C21 . C39 . 1.387(2) yes
C22 . P1 . 1.8358(17) yes
C22 . C36 . 1.399(2) yes
P1 . C24 . 1.8259(18) yes
P1 . C30 . 1.8241(17) yes
C24 . C25 . 1.400(2) yes
C24 . C29 . 1.390(3) yes
C25 . C26 . 1.385(3) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.390(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.384(3) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.391(3) yes
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C30 . C31 . 1.396(3) yes
C30 . C35 . 1.390(2) yes
C31 . C32 . 1.386(3) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.387(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.379(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.388(3) yes
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
C36 . C37 . 1.391(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.384(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.389(3) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.392(3) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.380(3) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.387(3) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
N2 . C45 . 1.348(2) yes
N2 . C53 . 1.344(2) yes
C45 . C46 . 1.485(3) yes
C45 . C50 . 1.395(3) yes
C46 . C47 . 1.390(3) yes
C47 . C48 . 1.381(3) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.376(3) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.389(3) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.380(3) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.384(3) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
P3 . F6 . 1.5972(15) yes
P3 . F1 . 1.6026(14) yes
P3 . F2 . 1.5959(13) yes
P3 . F3 . 1.6000(14) yes
P3 . F5 . 1.5694(14) yes
P3 . F4 . 1.6012(15) 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
Br1 . C2 . N1 . 116.63(13) yes
Br1 . C2 . C49 . 118.63(15) yes
N1 . C2 . C49 . 124.73(18) yes
C2 . N1 . Cu1 . 129.30(12) yes
C2 . N1 . C46 . 117.27(15) yes
Cu1 . N1 . C46 . 113.41(11) yes
N1 . Cu1 . P2 . 120.65(4) yes
N1 . Cu1 . P1 . 117.35(4) yes
P2 . Cu1 . P1 . 114.280(18) yes
N1 . Cu1 . N2 . 79.53(6) yes
P2 . Cu1 . N2 . 102.41(4) yes
P1 . Cu1 . N2 . 116.08(4) yes
Cu1 . P2 . C6 . 121.76(6) yes
Cu1 . P2 . C12 . 110.25(5) yes
C6 . P2 . C12 . 102.76(8) yes
Cu1 . P2 . C18 . 110.59(6) yes
C6 . P2 . C18 . 103.86(8) yes
C12 . P2 . C18 . 106.42(8) yes
P2 . C6 . C7 . 118.48(13) yes
P2 . C6 . C11 . 122.03(13) yes
C7 . C6 . C11 . 119.49(16) yes
C6 . C7 . C8 . 120.29(17) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 120.02(18) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . C10 . 120.31(17) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 120.19(17) yes
C9 . C10 . H101 . 119.9 no
C11 . C10 . H101 . 119.9 no
C6 . C11 . C10 . 119.67(17) yes
C6 . C11 . H111 . 120.2 no
C10 . C11 . H111 . 120.2 no
P2 . C12 . C13 . 117.34(13) yes
P2 . C12 . C17 . 123.33(13) yes
C13 . C12 . C17 . 119.02(16) yes
C12 . C13 . C14 . 120.57(16) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 120.07(17) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 119.64(17) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C17 . 120.72(17) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C12 . 119.98(17) yes
C16 . C17 . H171 . 120.0 no
C12 . C17 . H171 . 120.0 no
P2 . C18 . C19 . 118.31(13) yes
P2 . C18 . C43 . 123.27(14) yes
C19 . C18 . C43 . 117.58(16) yes
C18 . C19 . O1 . 115.65(15) yes
C18 . C19 . C40 . 122.07(17) yes
O1 . C19 . C40 . 122.26(16) yes
C19 . O1 . C21 . 117.74(13) yes
O1 . C21 . C22 . 119.45(15) yes
O1 . C21 . C39 . 118.30(16) yes
C22 . C21 . C39 . 122.17(16) yes
C21 . C22 . P1 . 119.30(13) yes
C21 . C22 . C36 . 117.05(16) yes
P1 . C22 . C36 . 123.65(14) yes
C22 . P1 . Cu1 . 112.24(6) yes
C22 . P1 . C24 . 102.18(8) yes
Cu1 . P1 . C24 . 115.40(6) yes
C22 . P1 . C30 . 102.14(8) yes
Cu1 . P1 . C30 . 118.29(6) yes
C24 . P1 . C30 . 104.61(8) yes
P1 . C24 . C25 . 117.74(13) yes
P1 . C24 . C29 . 123.21(13) yes
C25 . C24 . C29 . 119.02(16) yes
C24 . C25 . C26 . 120.38(17) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.21(17) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 119.60(17) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 120.46(17) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C24 . 120.26(16) yes
C28 . C29 . H291 . 119.9 no
C24 . C29 . H291 . 119.9 no
P1 . C30 . C31 . 121.77(13) yes
P1 . C30 . C35 . 119.14(13) yes
C31 . C30 . C35 . 119.08(16) yes
C30 . C31 . C32 . 120.35(18) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.01(18) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 119.98(18) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.28(18) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.9 no
C30 . C35 . C34 . 120.30(17) yes
C30 . C35 . H351 . 119.9 no
C34 . C35 . H351 . 119.9 no
C22 . C36 . C37 . 121.38(17) yes
C22 . C36 . H361 . 119.3 no
C37 . C36 . H361 . 119.3 no
C36 . C37 . C38 . 120.05(17) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C39 . 119.95(17) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C21 . 119.37(17) yes
C38 . C39 . H391 . 120.3 no
C21 . C39 . H391 . 120.3 no
C19 . C40 . C41 . 118.85(18) yes
C19 . C40 . H401 . 120.6 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 120.31(17) yes
C40 . C41 . H411 . 119.8 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C43 . 120.23(18) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 119.9 no
C18 . C43 . C42 . 120.96(18) yes
C18 . C43 . H431 . 119.5 no
C42 . C43 . H431 . 119.5 no
Cu1 . N2 . C45 . 113.54(11) yes
Cu1 . N2 . C53 . 125.71(12) yes
C45 . N2 . C53 . 118.50(15) yes
N2 . C45 . C46 . 115.52(15) yes
N2 . C45 . C50 . 121.68(17) yes
C46 . C45 . C50 . 122.79(16) yes
C45 . C46 . N1 . 115.63(15) yes
C45 . C46 . C47 . 122.79(17) yes
N1 . C46 . C47 . 121.58(17) yes
C46 . C47 . C48 . 119.30(19) yes
C46 . C47 . H471 . 120.4 no
C48 . C47 . H471 . 120.3 no
C47 . C48 . C49 . 119.76(17) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.1 no
C2 . C49 . C48 . 117.32(18) yes
C2 . C49 . H491 . 121.3 no
C48 . C49 . H491 . 121.3 no
C45 . C50 . C51 . 118.84(17) yes
C45 . C50 . H501 . 120.6 no
C51 . C50 . H501 . 120.6 no
C50 . C51 . C52 . 119.54(18) yes
C50 . C51 . H511 . 120.2 no
C52 . C51 . H511 . 120.2 no
C51 . C52 . C53 . 118.34(18) yes
C51 . C52 . H521 . 120.8 no
C53 . C52 . H521 . 120.8 no
C52 . C53 . N2 . 123.08(17) yes
C52 . C53 . H531 . 118.5 no
N2 . C53 . H531 . 118.5 no
F6 . P3 . F1 . 90.60(8) yes
F6 . P3 . F2 . 89.52(9) yes
F1 . P3 . F2 . 89.12(8) yes
F6 . P3 . F3 . 178.93(9) yes
F1 . P3 . F3 . 88.90(7) yes
F2 . P3 . F3 . 89.52(9) yes
F6 . P3 . F5 . 91.38(10) yes
F1 . P3 . F5 . 91.36(10) yes
F2 . P3 . F5 . 178.97(10) yes
F3 . P3 . F5 . 89.58(10) yes
F6 . P3 . F4 . 90.83(9) yes
F1 . P3 . F4 . 177.92(9) yes
F2 . P3 . F4 . 89.38(9) yes
F3 . P3 . F4 . 89.65(8) yes
F5 . P3 . F4 . 90.12(10) yes


####################################################################### 
# 
# 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_SK071A_123K
_database_code_depnum_ccdc_archive 'CCDC 1535144'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2015-06-18
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'monoP in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 
_cell_length_a                   10.4351(6)
_cell_length_b                   18.8158(10)
_cell_length_c                   22.3310(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.434(4)
_cell_angle_gamma                90
_cell_volume                     4325.3(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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'
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            4

# Given Formula = C40 H30 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.38 Fooo =   1976.00 Mu =     34.07 M =    896.05
# Found Formula = C46 H34 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.49 FOOO =   1976.00 Mu =     34.57 M =    972.15

_chemical_formula_sum            'C46 H34 Cl2 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H34 Cl2 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         972.15


_cell_measurement_reflns_used    9482
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            'light orange'
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    3.457

# Sheldrick geometric approximatio 0.66 0.71 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.71
_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    'SIR92 (Altomare et al., 1994)'
_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            48007
_reflns_number_total             7953
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7953 
# Theoretical number of reflections is about 16469 


_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         70.197
_diffrn_measured_fraction_theta_max 0.966

_diffrn_reflns_theta_full        70.190
_diffrn_measured_fraction_theta_full 0.966


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_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     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.19
_refine_diff_density_max         1.33


# 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         7885
_refine_ls_number_restraints     775
_refine_ls_number_parameters     673
_oxford_refine_ls_R_factor_ref   0.0990
_refine_ls_wR_factor_ref         0.1949
_refine_ls_goodness_of_fit_ref   0.9366
_refine_ls_shift/su_max          0.0005192
_refine_ls_shift/su_mean         0.0000183


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7885
_refine_ls_R_factor_all          0.0990
_refine_ls_wR_factor_all         0.1949

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4914
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_gt          0.1610

# 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    noref #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: 
 7.96 11.8 5.45 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
C1 C 0.4461(6) 0.6743(3) 0.3074(3) 0.0534 1.0000 Uani . U . . . .
C2 C 0.4782(7) 0.7274(3) 0.3483(4) 0.0726 1.0000 Uani . U . . . .
C3 C 0.5825(8) 0.7167(4) 0.3926(4) 0.0817 1.0000 Uani . U . . . .
C4 C 0.6536(7) 0.6547(4) 0.3954(3) 0.0716 1.0000 Uani . U . . . .
C5 C 0.6132(6) 0.6023(3) 0.3520(2) 0.0503 1.0000 Uani . U . . . .
C6 C 0.6789(5) 0.5317(3) 0.3531(2) 0.0509 1.0000 Uani . U . . . .
C7 C 0.7990(6) 0.5176(4) 0.3867(3) 0.0723 1.0000 Uani . U . . . .
C8 C 0.8464(7) 0.4478(5) 0.3885(3) 0.0812 1.0000 Uani . U . . . .
C9 C 0.7743(7) 0.3962(4) 0.3577(3) 0.0709 1.0000 Uani . U . . . .
C10 C 0.6570(6) 0.4156(3) 0.3240(2) 0.0530 1.0000 Uani . U . . . .
C11 C 0.6127(12) 0.4377(8) 0.1381(5) 0.0420 0.5000 Uani . U . . 2 .
C12 C 0.7351(12) 0.4347(6) 0.1759(5) 0.0429 0.5000 Uani . U . . 2 .
C13 C 0.8263(14) 0.3860(8) 0.1621(7) 0.0559 0.5000 Uani . U . . 2 .
C14 C 0.7969(10) 0.3444(5) 0.1091(5) 0.0431 0.5000 Uani . U . . 2 .
C15 C 0.6792(10) 0.3501(5) 0.0716(5) 0.0453 0.5000 Uani . U . . 2 .
C16 C 0.5861(9) 0.3980(5) 0.0862(4) 0.0380 0.5000 Uani . U . . 2 .
C17 C 0.6187(10) 0.4767(7) 0.1329(5) 0.0458 0.5000 Uani . U . . 1 .
C18 C 0.6725(18) 0.4222(7) 0.1656(7) 0.0576 0.5000 Uani . U . . 1 .
C19 C 0.7704(15) 0.3786(9) 0.1442(9) 0.0688 0.5000 Uani . U . . 1 .
C20 C 0.8151(11) 0.3984(7) 0.0936(6) 0.0629 0.5000 Uani . U . . 1 .
C21 C 0.7670(11) 0.4600(7) 0.0614(6) 0.0596 0.5000 Uani . U . . 1 .
C22 C 0.6701(10) 0.4999(6) 0.0807(5) 0.0482 0.5000 Uani . U . . 1 .
C23 C 0.5637(7) 0.5877(3) 0.1246(3) 0.0360 0.5000 Uani G U . . 2 .
C24 C 0.5382(9) 0.6541(4) 0.1480(3) 0.0572 0.5000 Uani G U . . 2 .
C25 C 0.5747(10) 0.7201(3) 0.1234(4) 0.0669 0.5000 Uani G U . . 2 .
C26 C 0.6541(8) 0.7118(3) 0.0786(4) 0.0589 0.5000 Uani G U . . 2 .
C27 C 0.6742(7) 0.6476(3) 0.0528(3) 0.0462 0.5000 Uani G U . . 2 .
C28 C 0.6288(7) 0.5841(3) 0.0752(3) 0.0380 0.5000 Uani G U . . 2 .
C29 C 0.4884(7) 0.6135(3) 0.1222(3) 0.0410 0.5000 Uani G U . . 1 .
C30 C 0.5776(7) 0.6595(5) 0.1568(3) 0.0408 0.5000 Uani G U . . 1 .
C31 C 0.6063(8) 0.7259(4) 0.1335(4) 0.0576 0.5000 Uani G U . . 1 .
C32 C 0.5202(9) 0.7471(3) 0.0747(4) 0.0675 0.5000 Uani G U . . 1 .
C33 C 0.4226(8) 0.7025(4) 0.0446(3) 0.0702 0.5000 Uani G U . . 1 .
C34 C 0.4126(7) 0.6338(4) 0.0690(3) 0.0589 0.5000 Uani G U . . 1 .
C35 C 0.3508(5) 0.4887(3) 0.1091(2) 0.0291 0.5000 Uani G U . . 2 .
C36 C 0.3080(6) 0.5290(3) 0.0539(3) 0.0431 0.5000 Uani G U . . 2 .
C37 C 0.1906(6) 0.5138(4) 0.0183(3) 0.0535 0.5000 Uani G U . . 2 .
C38 C 0.1157(5) 0.4579(4) 0.0318(3) 0.0581 0.5000 Uani G U . . 2 .
C39 C 0.1584(5) 0.4143(3) 0.0839(3) 0.0408 0.5000 Uani G U . . 2 .
C40 C 0.2730(5) 0.4311(3) 0.1189(2) 0.0284 0.5000 Uani G U . . 2 .
C41 C 0.2333(5) 0.3579(3) 0.2071(2) 0.0472 1.0000 Uani . U . . . .
C42 C 0.1802(6) 0.2923(3) 0.1904(3) 0.0562 1.0000 Uani . U . . . .
C43 C 0.0982(6) 0.2600(3) 0.2249(3) 0.0647 1.0000 Uani . U . . . .
C44 C 0.0699(6) 0.2942(3) 0.2770(3) 0.0603 1.0000 Uani . U . . . .
C45 C 0.1229(6) 0.3603(3) 0.2931(3) 0.0548 1.0000 Uani . U . . . .
C46 C 0.2042(5) 0.3934(2) 0.2581(2) 0.0455 1.0000 Uani . U . . . .
C47 C 0.3457(5) 0.4802(4) 0.1034(3) 0.0418 0.5000 Uani G U . . 1 .
C48 C 0.3584(5) 0.4254(4) 0.0689(3) 0.0442 0.5000 Uani G U . . 1 .
C49 C 0.2480(6) 0.3881(3) 0.0396(3) 0.0492 0.5000 Uani G U . . 1 .
C50 C 0.1252(5) 0.4077(3) 0.0525(3) 0.0485 0.5000 Uani G U . . 1 .
C51 C 0.1093(5) 0.4630(4) 0.0898(3) 0.0509 0.5000 Uani G U . . 1 .
C52 C 0.2206(6) 0.5007(3) 0.1180(3) 0.0452 0.5000 Uani G U . . 1 .
C53 C 0.1157(5) 0.5341(3) 0.2362(3) 0.0513 1.0000 Uani . U . . . .
C54 C 0.1164(6) 0.5689(3) 0.1823(3) 0.0608 1.0000 Uani . U . . . .
C55 C 0.0116(7) 0.6078(3) 0.1534(3) 0.0735 1.0000 Uani . U . . . .
C56 C -0.0999(6) 0.6099(4) 0.1813(5) 0.0907 1.0000 Uani . U . . . .
C57 C -0.1033(7) 0.5738(4) 0.2352(6) 0.1132 1.0000 Uani . U . . . .
C58 C 0.0019(6) 0.5362(3) 0.2612(4) 0.0877 1.0000 Uani . U . . . .
C59 C 0.2663(6) 0.4983(3) 0.3531(3) 0.0576 1.0000 Uani . U . . . .
C60 C 0.2308(8) 0.5637(4) 0.3754(3) 0.0836 1.0000 Uani . U . . . .
C61 C 0.2537(12) 0.5776(6) 0.4371(4) 0.1217 1.0000 Uani . U . . . .
C62 C 0.3143(14) 0.5280(7) 0.4762(4) 0.1397 1.0000 Uani . U . . . .
C63 C 0.3502(12) 0.4625(6) 0.4552(4) 0.1255 1.0000 Uani . U . . . .
C64 C 0.3276(8) 0.4491(5) 0.3938(3) 0.0861 1.0000 Uani . U . . . .
Cu1 Cu 0.45915(7) 0.52004(3) 0.25325(3) 0.0380 1.0000 Uani . U . . . .
P2 P 0.26087(13) 0.48527(6) 0.27222(6) 0.0422 1.0000 Uani . U . . . .
P1 P 0.49235(13) 0.51549(8) 0.15663(5) 0.0467 1.0000 Uani . U . . . .
P3 P 0.00813(18) 0.21755(11) -0.00795(8) 0.0741 1.0000 Uani . U . . . .
Cl2 Cl 0.55596(17) 0.35123(7) 0.28501(8) 0.0700 1.0000 Uani . U . . . .
Cl1 Cl 0.31169(15) 0.68460(7) 0.25222(8) 0.0630 1.0000 Uani . U . . . .
F3 F -0.1378(4) 0.1949(3) -0.02268(17) 0.0868 1.0000 Uani . U . . . .
F5 F -0.0348(6) 0.2987(3) -0.0183(2) 0.1153 1.0000 Uani . U . . . .
F4 F 0.0508(4) 0.1354(2) 0.0020(2) 0.1071 1.0000 Uani . U . . . .
F1 F 0.1553(5) 0.2424(3) 0.0087(3) 0.1334 1.0000 Uani . U . . . .
F2 F -0.0002(6) 0.2248(3) 0.06156(19) 0.1246 1.0000 Uani . U . . . .
F6 F 0.0174(6) 0.2092(3) -0.0776(2) 0.1204 1.0000 Uani . U . . . .
N2 N 0.6091(4) 0.4810(2) 0.31991(17) 0.0426 1.0000 Uani . U . . . .
N1 N 0.5100(4) 0.6122(2) 0.30766(19) 0.0446 1.0000 Uani . U . . . .
O1 O 0.2140(7) 0.5583(4) 0.1544(3) 0.0500 0.5000 Uani . U . . 1 .
O2 O 0.3217(6) 0.3914(3) 0.1698(3) 0.0330 0.5000 Uani . U . . 2 .
H21 H 0.4297 0.7703 0.3461 0.0871 1.0000 Uiso . . . . . .
H31 H 0.6068 0.7527 0.4221 0.0980 1.0000 Uiso . . . . . .
H41 H 0.7276 0.6478 0.4258 0.0860 1.0000 Uiso . . . . . .
H71 H 0.8489 0.5545 0.4082 0.0868 1.0000 Uiso . . . . . .
H81 H 0.9290 0.4369 0.4114 0.0974 1.0000 Uiso . . . . . .
H91 H 0.8032 0.3482 0.3591 0.0850 1.0000 Uiso . . . . . .
H121 H 0.7547 0.4653 0.2101 0.0515 0.5000 Uiso . . . . 2 .
H131 H 0.9075 0.3809 0.1881 0.0671 0.5000 Uiso . . . . 2 .
H141 H 0.8597 0.3118 0.0991 0.0517 0.5000 Uiso . . . . 2 .
H151 H 0.6609 0.3218 0.0360 0.0543 0.5000 Uiso . . . . 2 .
H161 H 0.5049 0.4028 0.0602 0.0455 0.5000 Uiso . . . . 2 .
H181 H 0.6467 0.4117 0.2035 0.0691 0.5000 Uiso . . . . 1 .
H191 H 0.8022 0.3368 0.1655 0.0826 0.5000 Uiso . . . . 1 .
H201 H 0.8798 0.3706 0.0793 0.0755 0.5000 Uiso . . . . 1 .
H211 H 0.8014 0.4742 0.0264 0.0715 0.5000 Uiso . . . . 1 .
H221 H 0.6384 0.5419 0.0597 0.0579 0.5000 Uiso . . . . 1 .
H241 H 0.4943 0.6557 0.1820 0.0686 0.5000 Uiso . . . . 2 .
H251 H 0.5478 0.7651 0.1360 0.0803 0.5000 Uiso . . . . 2 .
H261 H 0.6957 0.7527 0.0657 0.0707 0.5000 Uiso . . . . 2 .
H271 H 0.7196 0.6460 0.0193 0.0555 0.5000 Uiso . . . . 2 .
H281 H 0.6423 0.5397 0.0569 0.0456 0.5000 Uiso . . . . 2 .
H301 H 0.6187 0.6456 0.1962 0.0489 0.5000 Uiso . . . . 1 .
H311 H 0.6744 0.7554 0.1531 0.0691 0.5000 Uiso . . . . 1 .
H321 H 0.5329 0.7923 0.0577 0.0810 0.5000 Uiso . . . . 1 .
H331 H 0.3658 0.7178 0.0093 0.0842 0.5000 Uiso . . . . 1 .
H341 H 0.3520 0.6010 0.0481 0.0707 0.5000 Uiso . . . . 1 .
H361 H 0.3612 0.5659 0.0424 0.0517 0.5000 Uiso . . . . 2 .
H371 H 0.1610 0.5425 -0.0162 0.0642 0.5000 Uiso . . . . 2 .
H381 H 0.0352 0.4481 0.0066 0.0697 0.5000 Uiso . . . . 2 .
H391 H 0.1082 0.3751 0.0934 0.0489 0.5000 Uiso . . . . 2 .
H411 H 0.2907 0.3793 0.1835 0.0566 0.5000 Uiso . . . . 1 .
H421 H 0.2000 0.2694 0.1552 0.0675 1.0000 Uiso . . . . . .
H431 H 0.0613 0.2148 0.2135 0.0776 1.0000 Uiso . . . . . .
H441 H 0.0144 0.2721 0.3011 0.0723 1.0000 Uiso . . . . . .
H451 H 0.1035 0.3833 0.3285 0.0657 1.0000 Uiso . . . . . .
H481 H 0.4427 0.4104 0.0634 0.0530 0.5000 Uiso . . . . 1 .
H491 H 0.2564 0.3507 0.0119 0.0590 0.5000 Uiso . . . . 1 .
H501 H 0.0510 0.3815 0.0345 0.0582 0.5000 Uiso . . . . 1 .
H511 H 0.0251 0.4761 0.0969 0.0611 0.5000 Uiso . . . . 1 .
H541 H 0.1923 0.5661 0.1640 0.0729 0.5000 Uiso . . . . 2 .
H551 H 0.0148 0.6320 0.1163 0.0882 1.0000 Uiso . . . . . .
H561 H -0.1736 0.6364 0.1631 0.1088 1.0000 Uiso . . . . . .
H571 H -0.1790 0.5753 0.2538 0.1358 1.0000 Uiso . . . . . .
H581 H -0.0019 0.5106 0.2975 0.1053 1.0000 Uiso . . . . . .
H601 H 0.1906 0.5988 0.3480 0.1004 1.0000 Uiso . . . . . .
H611 H 0.2274 0.6216 0.4521 0.1461 1.0000 Uiso . . . . . .
H621 H 0.3324 0.5383 0.5184 0.1676 1.0000 Uiso . . . . . .
H631 H 0.3897 0.4276 0.4829 0.1506 1.0000 Uiso . . . . . .
H641 H 0.3548 0.4051 0.3792 0.1033 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09880(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
C1 . C2 . 1.358(8) yes
C1 . Cl1 . 1.719(7) yes
C1 . N1 . 1.344(7) yes
C2 . C3 . 1.359(11) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.378(11) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.399(8) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.493(8) yes
C5 . N1 . 1.350(7) yes
C6 . C7 . 1.376(9) yes
C6 . N2 . 1.347(7) yes
C7 . C8 . 1.402(11) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.347(11) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.377(8) yes
C9 . H91 . 0.950 no
C10 . Cl2 . 1.742(6) yes
C10 . N2 . 1.326(6) yes
C11 . C12 . 1.412(17) yes
C11 . C16 . 1.368(14) yes
C11 . P1 . 2.016(15) yes
C12 . C13 . 1.392(19) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.411(18) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.373(15) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.401(14) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.330(19) yes
C17 . C22 . 1.428(15) yes
C17 . P1 . 1.668(11) yes
C18 . C19 . 1.45(2) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.34(2) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.413(19) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.384(15) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.39575(6) yes
C23 . C28 . 1.39006(7) yes
C23 . P1 . 1.757(4) yes
C24 . C25 . 1.43423(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.40706(7) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.36862(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.40733(6) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.40697(6) yes
C29 . C34 . 1.36875(7) yes
C29 . P1 . 1.995(6) yes
C30 . C31 . 1.40390(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.51727(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.40318(6) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.41425(6) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.45354(6) yes
C35 . C40 . 1.39341(5) yes
C35 . P1 . 1.745(4) yes
C36 . C37 . 1.37646(8) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.37395(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.43246(6) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.35493(8) yes
C39 . H391 . 0.950 no
C40 . O2 . 1.385(7) yes
C41 . C42 . 1.379(7) yes
C41 . C46 . 1.397(7) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.384(8) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.402(9) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.385(8) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.391(7) yes
C45 . H451 . 0.950 no
C46 . P2 . 1.837(5) yes
C47 . C48 . 1.30686(5) yes
C47 . C52 . 1.44903(7) yes
C47 . P1 . 1.898(5) yes
C48 . C49 . 1.41471(7) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.40799(7) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.35990(5) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.41652(7) yes
C51 . H511 . 0.950 no
C52 . O1 . 1.364(8) yes
C53 . C54 . 1.371(8) yes
C53 . C58 . 1.393(8) yes
C53 . P2 . 1.840(6) yes
C54 . C55 . 1.386(8) yes
C54 . O1 . 1.293(9) yes
C55 . C56 . 1.408(11) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.388(13) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.354(10) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
C59 . C60 . 1.400(9) yes
C59 . C64 . 1.380(10) yes
C59 . P2 . 1.814(5) yes
C60 . C61 . 1.384(11) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.361(17) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.391(16) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.377(11) yes
C63 . H631 . 0.950 no
C64 . H641 . 0.950 no
Cu1 . P2 . 2.2751(14) yes
Cu1 . P1 . 2.2422(13) yes
Cu1 . N2 . 2.107(4) yes
Cu1 . N1 . 2.134(4) yes
P3 . F3 . 1.563(4) yes
P3 . F5 . 1.597(5) yes
P3 . F4 . 1.614(5) yes
P3 . F1 . 1.590(5) yes
P3 . F2 . 1.575(5) yes
P3 . F6 . 1.581(5) 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 . Cl1 . 118.8(5) yes
C2 . C1 . N1 . 124.6(6) yes
Cl1 . C1 . N1 . 116.6(4) yes
C1 . C2 . C3 . 117.4(6) yes
C1 . C2 . H21 . 121.3 no
C3 . C2 . H21 . 121.3 no
C2 . C3 . C4 . 121.3(6) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 119.4 no
C3 . C4 . C5 . 117.8(7) yes
C3 . C4 . H41 . 121.1 no
C5 . C4 . H41 . 121.1 no
C4 . C5 . C6 . 122.0(6) yes
C4 . C5 . N1 . 121.6(6) yes
C6 . C5 . N1 . 116.4(4) yes
C5 . C6 . C7 . 123.8(5) yes
C5 . C6 . N2 . 114.6(5) yes
C7 . C6 . N2 . 121.7(6) yes
C6 . C7 . C8 . 118.8(6) yes
C6 . C7 . H71 . 120.6 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 119.7(6) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 120.1 no
C8 . C9 . C10 . 117.4(6) yes
C8 . C9 . H91 . 121.3 no
C10 . C9 . H91 . 121.3 no
C9 . C10 . Cl2 . 120.0(5) yes
C9 . C10 . N2 . 125.1(6) yes
Cl2 . C10 . N2 . 114.9(4) yes
C12 . C11 . C16 . 121.6(12) yes
C12 . C11 . P1 . 116.0(9) yes
C16 . C11 . P1 . 121.6(10) yes
C11 . C12 . C13 . 118.5(12) yes
C11 . C12 . H121 . 120.8 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 119.3(12) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 121.1(10) yes
C13 . C14 . H141 . 119.4 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 119.6(9) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C11 . 119.7(10) yes
C15 . C16 . H161 . 120.1 no
C11 . C16 . H161 . 120.1 no
C18 . C17 . C22 . 120.3(11) yes
C18 . C17 . P1 . 116.6(10) yes
C22 . C17 . P1 . 123.2(10) yes
C17 . C18 . C19 . 120.7(13) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 118.8(15) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 120.8(12) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 120.2(11) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 119.9 no
C17 . C22 . C21 . 118.6(11) yes
C17 . C22 . H221 . 120.7 no
C21 . C22 . H221 . 120.7 no
C24 . C23 . C28 . 119.225(3) yes
C24 . C23 . P1 . 114.9(4) yes
C28 . C23 . P1 . 125.5(4) yes
C23 . C24 . C25 . 123.565(3) yes
C23 . C24 . H241 . 118.2 no
C25 . C24 . H241 . 118.2 no
C24 . C25 . C26 . 113.611(4) yes
C24 . C25 . H251 . 123.2 no
C26 . C25 . H251 . 123.2 no
C25 . C26 . C27 . 123.028 yes
C25 . C26 . H261 . 118.5 no
C27 . C26 . H261 . 118.5 no
C26 . C27 . C28 . 121.104(3) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 119.4 no
C27 . C28 . C23 . 118.485(4) yes
C27 . C28 . H281 . 120.8 no
C23 . C28 . H281 . 120.8 no
C30 . C29 . C34 . 122.740(4) yes
C30 . C29 . P1 . 112.8(4) yes
C34 . C29 . P1 . 124.4(4) yes
C29 . C30 . C31 . 120.454(4) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 114.944 yes
C30 . C31 . H311 . 122.5 no
C32 . C31 . H311 . 122.5 no
C31 . C32 . C33 . 122.600 yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 118.7 no
C32 . C33 . C34 . 117.063(4) yes
C32 . C33 . H331 . 121.5 no
C34 . C33 . H331 . 121.5 no
C33 . C34 . C29 . 121.416 yes
C33 . C34 . H341 . 119.3 no
C29 . C34 . H341 . 119.3 no
C36 . C35 . C40 . 115.665(4) yes
C36 . C35 . P1 . 118.5(3) yes
C40 . C35 . P1 . 125.8(3) yes
C35 . C36 . C37 . 120.178(4) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 121.087(3) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 119.5 no
C37 . C38 . C39 . 120.275(3) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 117.607(4) yes
C38 . C39 . H391 . 121.2 no
C40 . C39 . H391 . 121.2 no
C35 . C40 . C39 . 124.900 yes
C35 . C40 . O2 . 113.8(4) yes
C39 . C40 . O2 . 121.2(4) yes
C42 . C41 . C46 . 121.2(5) yes
C42 . C41 . H411 . 119.4 no
C46 . C41 . H411 . 119.4 no
C41 . C42 . C43 . 120.1(5) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 119.5(5) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 120.0(5) yes
C43 . C44 . H441 . 120.0 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.6(5) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.7 no
C41 . C46 . C45 . 118.6(5) yes
C41 . C46 . P2 . 118.9(4) yes
C45 . C46 . P2 . 122.3(4) yes
C48 . C47 . C52 . 121.690 yes
C48 . C47 . P1 . 119.8(4) yes
C52 . C47 . P1 . 115.4(4) yes
C47 . C48 . C49 . 120.656 yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 118.327(4) yes
C48 . C49 . H491 . 120.8 no
C50 . C49 . H491 . 120.8 no
C49 . C50 . C51 . 122.247(3) yes
C49 . C50 . H501 . 118.9 no
C51 . C50 . H501 . 118.9 no
C50 . C51 . C52 . 118.723 yes
C50 . C51 . H511 . 120.6 no
C52 . C51 . H511 . 120.6 no
C47 . C52 . C51 . 118.061(3) yes
C47 . C52 . O1 . 118.8(5) yes
C51 . C52 . O1 . 123.0(5) yes
C54 . C53 . C58 . 117.8(6) yes
C54 . C53 . P2 . 119.9(4) yes
C58 . C53 . P2 . 122.3(5) yes
C53 . C54 . C55 . 123.0(6) yes
C53 . C54 . O1 . 117.9(6) yes
C55 . C54 . O1 . 118.7(7) yes
C54 . C55 . C56 . 117.0(7) yes
C54 . C55 . H551 . 121.5 no
C56 . C55 . H551 . 121.5 no
C55 . C56 . C57 . 120.7(6) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 119.5(7) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 120.2 no
C53 . C58 . C57 . 121.9(8) yes
C53 . C58 . H581 . 119.1 no
C57 . C58 . H581 . 119.1 no
C60 . C59 . C64 . 118.5(6) yes
C60 . C59 . P2 . 120.4(5) yes
C64 . C59 . P2 . 120.0(5) yes
C59 . C60 . C61 . 120.6(8) yes
C59 . C60 . H601 . 119.7 no
C61 . C60 . H601 . 119.7 no
C60 . C61 . C62 . 119.7(9) yes
C60 . C61 . H611 . 120.2 no
C62 . C61 . H611 . 120.2 no
C61 . C62 . C63 . 120.9(8) yes
C61 . C62 . H621 . 119.6 no
C63 . C62 . H621 . 119.5 no
C62 . C63 . C64 . 119.2(10) yes
C62 . C63 . H631 . 120.4 no
C64 . C63 . H631 . 120.4 no
C59 . C64 . C63 . 121.2(8) yes
C59 . C64 . H641 . 119.4 no
C63 . C64 . H641 . 119.4 no
P2 . Cu1 . P1 . 117.19(5) yes
P2 . Cu1 . N2 . 111.15(11) yes
P1 . Cu1 . N2 . 116.90(11) yes
P2 . Cu1 . N1 . 106.05(11) yes
P1 . Cu1 . N1 . 121.05(11) yes
N2 . Cu1 . N1 . 78.15(17) yes
C53 . P2 . C46 . 100.1(2) yes
C53 . P2 . C59 . 104.8(3) yes
C46 . P2 . C59 . 104.7(2) yes
C53 . P2 . Cu1 . 118.94(18) yes
C46 . P2 . Cu1 . 121.05(16) yes
C59 . P2 . Cu1 . 105.41(19) yes
C47 . P1 . C29 . 96.8(3) yes
C47 . P1 . C17 . 104.2(4) yes
C29 . P1 . C17 . 104.4(5) yes
C47 . P1 . Cu1 . 112.4(2) yes
C29 . P1 . Cu1 . 109.8(2) yes
C17 . P1 . Cu1 . 125.3(4) yes
F3 . P3 . F5 . 89.4(3) yes
F3 . P3 . F4 . 90.3(3) yes
F5 . P3 . F4 . 179.5(3) yes
F3 . P3 . F1 . 178.1(3) yes
F5 . P3 . F1 . 89.4(3) yes
F4 . P3 . F1 . 90.9(3) yes
F3 . P3 . F2 . 91.2(3) yes
F5 . P3 . F2 . 90.0(3) yes
F4 . P3 . F2 . 90.3(3) yes
F1 . P3 . F2 . 87.2(3) yes
F3 . P3 . F6 . 88.9(3) yes
F5 . P3 . F6 . 90.8(3) yes
F4 . P3 . F6 . 88.9(3) yes
F1 . P3 . F6 . 92.7(3) yes
F2 . P3 . F6 . 179.2(3) yes
C6 . N2 . C10 . 117.2(5) yes
C6 . N2 . Cu1 . 114.4(3) yes
C10 . N2 . Cu1 . 126.9(4) yes
C5 . N1 . C1 . 117.3(5) yes
C5 . N1 . Cu1 . 113.5(3) yes
C1 . N1 . Cu1 . 128.8(4) yes
C52 . O1 . C54 . 122.0(7) yes
C41 . O2 . C40 . 120.8(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
-3 5 4 x .
-2 5 3 x .
3 4 4 x .
-2 1 3 x .
1 7 2 x .
-1 8 5 x .
2 0 2 x .
2 4 4 x .
1 4 1 x .
-1 4 1 x .
1 3 12 x .
1 3 10 x .
-3 5 7 x .
-5 4 12 x .
1 4 0 x .
-3 4 7 x .
5 4 1 x .
-4 12 4 x .
1 3 2 x .
-2 1 11 x .
-2 4 4 x .
1 3 5 x .
-11 8 12 x .
8 5 16 x .
6 9 17 x .
-1 3 5 x .
10 1 9 x .
-12 0 6 x .
6 10 13 x .
-3 15 19 x .
-2 9 4 x .
-7 18 4 x .
-12 5 10 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_sk58_05
_database_code_depnum_ccdc_archive 'CCDC 1584755'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 42 kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_05x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;

# start Validation Reply Form
_vrf_PLAT029_sk58_05             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.336 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_sk58_05             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3937 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   14.652(7)
_cell_length_b                   12.7677(9)
_cell_length_c                   18.624(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.96(5)
_cell_angle_gamma                90
_cell_volume                     3482(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H30 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.73 Fooo =   1820.00 Mu =     19.84 M =    905.05
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.87 FOOO =   1984.00 Mu =     19.92 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    3569
_cell_measurement_theta_min      1.6380
_cell_measurement_theta_max      22.5980
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.992

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.16939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.661
_oxdiff_exptl_absorpt_empirical_full_max 3.756
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 35 kbar structure)'
_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      293
_diffrn_ambient_pressure         4200000

_diffrn_reflns_number            19321
_reflns_number_total             4281
_diffrn_reflns_av_R_equivalents  0.094
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4281 
# Theoretical number of reflections is about 29305 


_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         22.722
_diffrn_measured_fraction_theta_max 0.292

_diffrn_reflns_theta_full        17.041
_diffrn_measured_fraction_theta_full 0.336


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -9
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.80

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

_refine_diff_density_min         -0.72
_refine_diff_density_max         0.77


# 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         4276
_refine_ls_number_restraints     613
_refine_ls_number_parameters     445
_oxford_refine_ls_R_factor_ref   0.0939
_refine_ls_wR_factor_ref         0.0879
_refine_ls_goodness_of_fit_ref   1.0954
_refine_ls_shift/su_max          0.0006892
_refine_ls_shift/su_mean         0.0000304


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4276
_refine_ls_R_factor_all          0.0939
_refine_ls_wR_factor_all         0.0879

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2817
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_gt          0.0710

# 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    noref #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: 
 198. 235. 79.4 
;

# 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 0.20077(10) 0.73846(5) 0.52877(7) 0.0237 1.0000 Uani . U . . . .
P1 P 0.3243(2) 0.83448(11) 0.53484(15) 0.0222 1.0000 Uani . U . . . .
P2 P 0.2097(2) 0.59588(11) 0.59584(15) 0.0218 1.0000 Uani . U . . . .
P3 P 0.2464(3) 1.20698(14) 0.72298(18) 0.0266 1.0000 Uani . U . . . .
Br1 Br 0.11579(10) 0.93761(5) 0.62768(6) 0.0404 1.0000 Uani . U . . . .
F1 F 0.3085(7) 1.1294(4) 0.6777(5) 0.0678 1.0000 Uani . U . . . .
F2 F 0.2843(6) 1.1496(3) 0.7934(4) 0.0469 1.0000 Uani . U . . . .
F3 F 0.1662(5) 1.1263(3) 0.7141(4) 0.0448 1.0000 Uani . U . . . .
F4 F 0.2099(6) 1.2682(4) 0.6556(4) 0.0711 1.0000 Uani . U . . . .
F5 F 0.3282(5) 1.2898(3) 0.7326(4) 0.0398 1.0000 Uani . U . . . .
F6 F 0.1824(6) 1.2829(3) 0.7706(4) 0.0490 1.0000 Uani . U . . . .
O1 O 0.3842(6) 0.6060(3) 0.5306(4) 0.0239 1.0000 Uani . U . . . .
N1 N 0.0791(4) 0.8113(3) 0.5129(3) 0.0246 1.0000 Uani G U . . . .
C1 C 0.0384(4) 0.8827(3) 0.5582(3) 0.0323 1.0000 Uani G U . . . .
C2 C -0.0521(4) 0.9120(4) 0.5456(3) 0.0389 1.0000 Uani G U . . . .
C3 C -0.1019(4) 0.8700(4) 0.4876(4) 0.0406 1.0000 Uani G U . . . .
C4 C -0.0613(4) 0.7987(4) 0.4422(3) 0.0399 1.0000 Uani G U . . . .
C5 C 0.0292(4) 0.7693(3) 0.4549(3) 0.0260 1.0000 Uani G U . . . .
N2 N 0.1696(4) 0.6884(3) 0.4274(3) 0.0287 1.0000 Uani G U . . . .
C6 C 0.0761(4) 0.6943(3) 0.4127(3) 0.0300 1.0000 Uani G U . . . .
C7 C 0.0363(3) 0.6335(3) 0.3582(3) 0.0356 1.0000 Uani G U . . . .
C8 C 0.0900(4) 0.5669(3) 0.3184(3) 0.0401 1.0000 Uani G U . . . .
C9 C 0.1835(4) 0.5610(3) 0.3331(3) 0.0416 1.0000 Uani G U . . . .
C10 C 0.2233(3) 0.6218(3) 0.3876(3) 0.0299 1.0000 Uani G U . . . .
C11 C 0.3793(4) 0.8702(3) 0.6203(3) 0.0248 1.0000 Uani G U . . . .
C12 C 0.3329(4) 0.8612(3) 0.6839(3) 0.0338 1.0000 Uani G U . . . .
C13 C 0.3761(5) 0.8886(4) 0.7489(3) 0.0460 1.0000 Uani G U . . . .
C14 C 0.4655(5) 0.9249(3) 0.7503(3) 0.0433 1.0000 Uani G U . . . .
C15 C 0.5119(4) 0.9339(3) 0.6867(3) 0.0365 1.0000 Uani G U . . . .
C16 C 0.4688(4) 0.9066(3) 0.6217(3) 0.0289 1.0000 Uani G U . . . .
C17 C 0.3068(5) 0.9567(2) 0.4875(3) 0.0237 1.0000 Uani G U . . . .
C18 C 0.2747(5) 0.9514(2) 0.4165(3) 0.0314 1.0000 Uani G U . . . .
C19 C 0.2725(6) 1.0411(3) 0.3741(3) 0.0397 1.0000 Uani G U . . . .
C20 C 0.3023(5) 1.1361(2) 0.4028(3) 0.0366 1.0000 Uani G U . . . .
C21 C 0.3343(5) 1.1414(2) 0.4739(3) 0.0266 1.0000 Uani G U . . . .
C22 C 0.3366(5) 1.0517(3) 0.5162(2) 0.0216 1.0000 Uani G U . . . .
C23 C 0.4170(4) 0.7779(3) 0.4822(3) 0.0225 1.0000 Uani G U . . . .
C24 C 0.4659(4) 0.8383(2) 0.4348(3) 0.0270 1.0000 Uani G U . . . .
C25 C 0.5306(4) 0.7915(4) 0.3923(3) 0.0309 1.0000 Uani G U . . . .
C26 C 0.5464(4) 0.6843(4) 0.3973(3) 0.0299 1.0000 Uani G U . . . .
C27 C 0.4975(4) 0.6240(2) 0.4448(3) 0.0293 1.0000 Uani G U . . . .
C28 C 0.4328(4) 0.6708(3) 0.4873(3) 0.0229 1.0000 Uani G U . . . .
C29 C 0.3983(5) 0.6156(3) 0.6026(3) 0.0234 1.0000 Uani G U . . . .
C30 C 0.4804(4) 0.6467(3) 0.6356(3) 0.0327 1.0000 Uani G U . . . .
C31 C 0.4864(4) 0.6610(3) 0.7096(3) 0.0346 1.0000 Uani G U . . . .
C32 C 0.4102(5) 0.6442(3) 0.7506(3) 0.0349 1.0000 Uani G U . . . .
C33 C 0.3281(4) 0.6131(3) 0.7176(3) 0.0287 1.0000 Uani G U . . . .
C34 C 0.3221(4) 0.5988(3) 0.6436(3) 0.0209 1.0000 Uani G U . . . .
C35 C 0.1954(4) 0.4780(3) 0.5412(2) 0.0243 1.0000 Uani G U . . . .
C36 C 0.1061(4) 0.4579(3) 0.5174(3) 0.0332 1.0000 Uani G U . . . .
C37 C 0.0893(4) 0.3915(3) 0.4594(3) 0.0357 1.0000 Uani G U . . . .
C38 C 0.1618(5) 0.3451(3) 0.4250(3) 0.0362 1.0000 Uani G U . . . .
C39 C 0.2510(4) 0.3651(3) 0.4488(3) 0.0346 1.0000 Uani G U . . . .
C40 C 0.2678(4) 0.4316(3) 0.5069(3) 0.0295 1.0000 Uani G U . . . .
C41 C 0.1311(4) 0.5839(3) 0.6685(3) 0.0246 1.0000 Uani G U . . . .
C42 C 0.0786(5) 0.6712(2) 0.6839(3) 0.0317 1.0000 Uani G U . . . .
C43 C 0.0309(4) 0.6750(3) 0.7472(4) 0.0381 1.0000 Uani G U . . . .
C44 C 0.0358(5) 0.5914(4) 0.7950(3) 0.0406 1.0000 Uani G U . . . .
C45 C 0.0884(5) 0.5041(3) 0.7796(3) 0.0382 1.0000 Uani G U . . . .
C46 C 0.1360(4) 0.5004(3) 0.7164(4) 0.0308 1.0000 Uani G U . . . .
H21 H -0.0796 0.9609 0.5764 0.0472 1.0000 Uiso . . . . . .
H31 H -0.1636 0.8901 0.4789 0.0493 1.0000 Uiso . . . . . .
H41 H -0.0953 0.7698 0.4026 0.0469 1.0000 Uiso . . . . . .
H71 H -0.0275 0.6376 0.3482 0.0431 1.0000 Uiso . . . . . .
H81 H 0.0627 0.5252 0.2812 0.0476 1.0000 Uiso . . . . . .
H91 H 0.2202 0.5153 0.3058 0.0488 1.0000 Uiso . . . . . .
H101 H 0.2874 0.6178 0.3974 0.0356 1.0000 Uiso . . . . . .
H121 H 0.2718 0.8363 0.6830 0.0408 1.0000 Uiso . . . . . .
H131 H 0.3442 0.8829 0.7924 0.0536 1.0000 Uiso . . . . . .
H141 H 0.4948 0.9441 0.7947 0.0485 1.0000 Uiso . . . . . .
H151 H 0.5730 0.9589 0.6877 0.0412 1.0000 Uiso . . . . . .
H161 H 0.5006 0.9124 0.5783 0.0336 1.0000 Uiso . . . . . .
H181 H 0.2539 0.8864 0.3972 0.0395 1.0000 Uiso . . . . . .
H191 H 0.2503 1.0373 0.3258 0.0478 1.0000 Uiso . . . . . .
H201 H 0.3006 1.1973 0.3740 0.0415 1.0000 Uiso . . . . . .
H211 H 0.3545 1.2064 0.4936 0.0327 1.0000 Uiso . . . . . .
H221 H 0.3581 1.0556 0.5650 0.0277 1.0000 Uiso . . . . . .
H241 H 0.4553 0.9114 0.4311 0.0337 1.0000 Uiso . . . . . .
H251 H 0.5642 0.8326 0.3596 0.0377 1.0000 Uiso . . . . . .
H261 H 0.5909 0.6523 0.3681 0.0370 1.0000 Uiso . . . . . .
H271 H 0.5087 0.5507 0.4481 0.0366 1.0000 Uiso . . . . . .
H301 H 0.5322 0.6584 0.6077 0.0400 1.0000 Uiso . . . . . .
H311 H 0.5422 0.6824 0.7323 0.0423 1.0000 Uiso . . . . . .
H321 H 0.4139 0.6540 0.8013 0.0429 1.0000 Uiso . . . . . .
H331 H 0.2757 0.6016 0.7456 0.0355 1.0000 Uiso . . . . . .
H361 H 0.0565 0.4897 0.5409 0.0405 1.0000 Uiso . . . . . .
H371 H 0.0282 0.3778 0.4432 0.0426 1.0000 Uiso . . . . . .
H381 H 0.1501 0.2997 0.3854 0.0431 1.0000 Uiso . . . . . .
H391 H 0.3004 0.3335 0.4254 0.0424 1.0000 Uiso . . . . . .
H401 H 0.3288 0.4454 0.5231 0.0368 1.0000 Uiso . . . . . .
H421 H 0.0754 0.7283 0.6512 0.0388 1.0000 Uiso . . . . . .
H431 H -0.0050 0.7345 0.7576 0.0460 1.0000 Uiso . . . . . .
H441 H 0.0031 0.5938 0.8381 0.0504 1.0000 Uiso . . . . . .
H451 H 0.0916 0.4468 0.8122 0.0481 1.0000 Uiso . . . . . .
H461 H 0.1720 0.4406 0.7059 0.0386 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.233(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 . 2.186(3) yes
Cu1 . P2 . 2.209(2) yes
Cu1 . N1 . 2.024(5) yes
Cu1 . N2 . 2.030(4) yes
P1 . C11 . 1.817(3) yes
P1 . C17 . 1.806(3) yes
P1 . C23 . 1.849(7) yes
P2 . C34 . 1.845(4) yes
P2 . C35 . 1.825(4) yes
P2 . C41 . 1.814(8) yes
P3 . F1 . 1.604(12) yes
P3 . F2 . 1.585(5) yes
P3 . F3 . 1.567(7) yes
P3 . F4 . 1.558(5) yes
P3 . F5 . 1.604(6) yes
P3 . F6 . 1.632(10) yes
Br1 . C1 . 1.831(3) yes
O1 . C28 . 1.372(10) yes
O1 . C29 . 1.356(8) yes
N1 . C1 . 1.3903(4) yes
N1 . C5 . 1.3903(6) yes
C1 . C2 . 1.3902(7) yes
C2 . C3 . 1.3903(6) yes
C2 . H21 . 0.947 no
C3 . C4 . 1.3903(4) yes
C3 . H31 . 0.948 no
C4 . C5 . 1.3901(7) yes
C4 . H41 . 0.951 no
C5 . C6 . 1.429(7) yes
N2 . C6 . 1.3901(7) yes
N2 . C10 . 1.3902(4) yes
C6 . C7 . 1.3902(4) yes
C7 . C8 . 1.3902(4) yes
C7 . H71 . 0.948 no
C8 . C9 . 1.3901(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.3902(4) yes
C9 . H91 . 0.952 no
C10 . H101 . 0.952 no
C11 . C12 . 1.3905(6) yes
C11 . C16 . 1.3904(6) yes
C12 . C13 . 1.3904(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.3904(6) yes
C13 . H131 . 0.951 no
C14 . C15 . 1.3905(6) yes
C14 . H141 . 0.951 no
C15 . C16 . 1.3904(6) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.949 no
C17 . C18 . 1.3901(6) yes
C17 . C22 . 1.39004(18) yes
C18 . C19 . 1.39009(17) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.39004(18) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.3901(6) yes
C20 . H201 . 0.948 no
C21 . C22 . 1.39008(17) yes
C21 . H211 . 0.951 no
C22 . H221 . 0.953 no
C23 . C24 . 1.3900(5) yes
C23 . C28 . 1.39006(10) yes
C24 . C25 . 1.3900(6) yes
C24 . H241 . 0.949 no
C25 . C26 . 1.39005(10) yes
C25 . H251 . 0.954 no
C26 . C27 . 1.3901(5) yes
C26 . H261 . 0.955 no
C27 . C28 . 1.3900(6) yes
C27 . H271 . 0.951 no
C29 . C30 . 1.3901(7) yes
C29 . C34 . 1.3901(7) yes
C30 . C31 . 1.3901(5) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.3901(7) yes
C31 . H311 . 0.947 no
C32 . C33 . 1.3901(7) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.3901(5) yes
C33 . H331 . 0.954 no
C35 . C36 . 1.3901(7) yes
C35 . C40 . 1.3901(6) yes
C36 . C37 . 1.3900(3) yes
C36 . H361 . 0.952 no
C37 . C38 . 1.3901(6) yes
C37 . H371 . 0.951 no
C38 . C39 . 1.3901(7) yes
C38 . H381 . 0.949 no
C39 . C40 . 1.3900(3) yes
C39 . H391 . 0.948 no
C40 . H401 . 0.949 no
C41 . C42 . 1.3901(3) yes
C41 . C46 . 1.3902(2) yes
C42 . C43 . 1.3901(6) yes
C42 . H421 . 0.949 no
C43 . C44 . 1.3902(2) yes
C43 . H431 . 0.949 no
C44 . C45 . 1.3901(3) yes
C44 . H441 . 0.949 no
C45 . C46 . 1.3901(6) yes
C45 . H451 . 0.951 no
C46 . H461 . 0.951 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 . 113.58(9) yes
P1 . Cu1 . N1 . 118.27(14) yes
P2 . Cu1 . N1 . 119.8(2) yes
P1 . Cu1 . N2 . 112.6(2) yes
P2 . Cu1 . N2 . 105.87(13) yes
N1 . Cu1 . N2 . 80.8(2) yes
Cu1 . P1 . C11 . 121.9(3) yes
Cu1 . P1 . C17 . 110.9(2) yes
C11 . P1 . C17 . 105.17(18) yes
Cu1 . P1 . C23 . 112.07(16) yes
C11 . P1 . C23 . 104.5(3) yes
C17 . P1 . C23 . 100.0(4) yes
Cu1 . P2 . C34 . 106.9(2) yes
Cu1 . P2 . C35 . 111.17(19) yes
C34 . P2 . C35 . 111.7(3) yes
Cu1 . P2 . C41 . 117.7(2) yes
C34 . P2 . C41 . 102.8(3) yes
C35 . P2 . C41 . 106.4(3) yes
F1 . P3 . F2 . 87.8(4) yes
F1 . P3 . F3 . 88.6(4) yes
F2 . P3 . F3 . 91.3(3) yes
F1 . P3 . F4 . 94.1(5) yes
F2 . P3 . F4 . 177.4(3) yes
F3 . P3 . F4 . 90.5(3) yes
F1 . P3 . F5 . 91.7(5) yes
F2 . P3 . F5 . 88.5(3) yes
F3 . P3 . F5 . 179.6(5) yes
F4 . P3 . F5 . 89.6(3) yes
F1 . P3 . F6 . 178.3(5) yes
F2 . P3 . F6 . 90.9(4) yes
F3 . P3 . F6 . 90.3(5) yes
F4 . P3 . F6 . 87.2(4) yes
F5 . P3 . F6 . 89.4(4) yes
C28 . O1 . C29 . 117.5(5) yes
Cu1 . N1 . C1 . 127.3(2) yes
Cu1 . N1 . C5 . 111.9(2) yes
C1 . N1 . C5 . 120.01(3) yes
Br1 . C1 . N1 . 114.4(3) yes
Br1 . C1 . C2 . 125.5(3) yes
N1 . C1 . C2 . 120.00(3) yes
C1 . C2 . C3 . 120.00(4) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . C4 . 120.01(3) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 120.00(3) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 119.9 no
N1 . C5 . C4 . 120.00(3) yes
N1 . C5 . C6 . 115.8(3) yes
C4 . C5 . C6 . 124.2(3) yes
Cu1 . N2 . C6 . 110.8(3) yes
Cu1 . N2 . C10 . 125.1(2) yes
C6 . N2 . C10 . 120.00(3) yes
C5 . C6 . N2 . 114.7(3) yes
C5 . C6 . C7 . 125.3(3) yes
N2 . C6 . C7 . 120.00(3) yes
C6 . C7 . C8 . 120.00(3) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 120.00(3) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . C10 . 120.00(3) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.0 no
N2 . C10 . C9 . 120.00(3) yes
N2 . C10 . H101 . 120.2 no
C9 . C10 . H101 . 119.8 no
P1 . C11 . C12 . 120.7(4) yes
P1 . C11 . C16 . 119.3(4) yes
C12 . C11 . C16 . 120.00(4) yes
C11 . C12 . C13 . 120.01(4) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.00(4) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.00(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.00(4) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C11 . 120.00(4) yes
C15 . C16 . H161 . 119.9 no
C11 . C16 . H161 . 120.1 no
P1 . C17 . C18 . 117.4(2) yes
P1 . C17 . C22 . 121.9(2) yes
C18 . C17 . C22 . 119.998(8) yes
C17 . C18 . C19 . 120.001(8) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 120.00(2) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . C21 . 120.00(2) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 120.001(8) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C17 . 120.00(2) yes
C21 . C22 . H221 . 120.0 no
C17 . C22 . H221 . 120.0 no
P1 . C23 . C24 . 121.7(3) yes
P1 . C23 . C28 . 118.2(3) yes
C24 . C23 . C28 . 120.00(3) yes
C23 . C24 . C25 . 120.00(3) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.00(2) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.000(8) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . C28 . 120.00(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 120.3 no
C23 . C28 . C27 . 120.000(8) yes
C23 . C28 . O1 . 123.0(5) yes
C27 . C28 . O1 . 117.0(5) yes
O1 . C29 . C30 . 124.3(5) yes
O1 . C29 . C34 . 115.5(5) yes
C30 . C29 . C34 . 120.00(4) yes
C29 . C30 . C31 . 120.00(4) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.00(5) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.00(3) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 120.00(4) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.9 no
P2 . C34 . C33 . 120.3(3) yes
P2 . C34 . C29 . 117.3(3) yes
C33 . C34 . C29 . 120.00(5) yes
P2 . C35 . C36 . 114.7(3) yes
P2 . C35 . C40 . 122.2(3) yes
C36 . C35 . C40 . 120.00(3) yes
C35 . C36 . C37 . 120.00(3) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 120.00(4) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.00(3) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 120.00(3) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.0 no
C35 . C40 . C39 . 120.00(3) yes
C35 . C40 . H401 . 119.9 no
C39 . C40 . H401 . 120.1 no
P2 . C41 . C42 . 117.2(3) yes
P2 . C41 . C46 . 121.5(3) yes
C42 . C41 . C46 . 120.00(3) yes
C41 . C42 . C43 . 120.00(3) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 120.001(15) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 120.00(2) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.00(3) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 119.9 no
C41 . C46 . C45 . 120.00(2) yes
C41 . C46 . H461 . 120.0 no
C45 . C46 . H461 . 120.0 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
C8 . H81 . C44 2_566 167 0.95 2.49 3.417(7) yes
C8 . H81 . C45 2_566 140 0.95 2.48 3.264(7) yes
C13 . H131 . C9 4_565 135 0.95 2.60 3.337(7) yes
C13 . H131 . C10 4_565 165 0.95 2.55 3.478(7) yes
C15 . H151 . C19 2_676 146 0.95 2.57 3.407(7) yes
C19 . H191 . C45 4_564 128 0.95 2.55 3.222(7) yes
C27 . H271 . O1 2_666 152 0.95 2.57 3.433(7) yes
C32 . H321 . C24 4_565 165 0.95 2.58 3.506(7) yes
C32 . H321 . C25 4_565 137 0.95 2.47 3.231(7) yes
C33 . H331 . C46 . 130 0.95 2.47 3.160(7) yes
C39 . H391 . C20 1_545 121 0.95 2.55 3.145(7) yes
C40 . H401 . O1 . 122 0.95 2.21 2.830(7) yes
C43 . H431 . C7 4_565 124 0.95 2.58 3.202(7) yes
C44 . H441 . C4 4_565 149 0.95 2.58 3.432(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
6 6 1 x .
0 2 4 x .
1 3 6 x .
15 1 11 x .
15 3 13 x .
-1 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_sk58_06
_database_code_depnum_ccdc_archive 'CCDC 1584756'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 45 kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_06x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;


# start Validation Reply Form
_vrf_PLAT029_sk58_06             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.383 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_sk58_06             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3542 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   14.622(6)
_cell_length_b                   12.6860(8)
_cell_length_c                   18.613(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.10(4)
_cell_angle_gamma                90
_cell_volume                     3450.3(19)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H40 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.76 Fooo =   1860.00 Mu =     20.03 M =    915.13
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.89 FOOO =   1984.00 Mu =     20.10 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    3557
_cell_measurement_theta_min      1.6340
_cell_measurement_theta_max      22.3830
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    2.010

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.22536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.669
_oxdiff_exptl_absorpt_empirical_full_max 3.732
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 42 kbar structure)'
_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      293
_diffrn_ambient_pressure         4500000

_diffrn_reflns_number            20918
_reflns_number_total             4800
_diffrn_reflns_av_R_equivalents  0.103
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4800 
# Theoretical number of reflections is about 29211 


_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         22.769
_diffrn_measured_fraction_theta_max 0.329

_diffrn_reflns_theta_full        17.077
_diffrn_measured_fraction_theta_full 0.383


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -10
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.80

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

_refine_diff_density_min         -0.84
_refine_diff_density_max         0.97


# 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         4784
_refine_ls_number_restraints     542
_refine_ls_number_parameters     415
_oxford_refine_ls_R_factor_ref   0.0971
_refine_ls_wR_factor_ref         0.0965
_refine_ls_goodness_of_fit_ref   1.1099
_refine_ls_shift/su_max          0.0008067
_refine_ls_shift/su_mean         0.0000313


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4784
_refine_ls_R_factor_all          0.0971
_refine_ls_wR_factor_all         0.0965

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3064
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_gt          0.0801

# 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    noref #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: 
 213. 258. 82.6 
;

# 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 0.20043(10) 0.73884(5) 0.52884(7) 0.0218 1.0000 Uani . U . . . .
P1 P 0.3232(2) 0.83504(11) 0.53600(15) 0.0214 1.0000 Uani . U . . . .
P2 P 0.2101(2) 0.59544(11) 0.59546(15) 0.0224 1.0000 Uani . U . . . .
P3 P 0.2467(3) 1.20757(14) 0.72341(18) 0.0308 1.0000 Uani . U . . . .
Br1 Br 0.11578(9) 0.93863(5) 0.62861(6) 0.0352 1.0000 Uani . U . . . .
F1 F 0.3077(7) 1.1308(4) 0.6769(5) 0.0664 1.0000 Uani . U . . . .
F2 F 0.2861(5) 1.1488(3) 0.7921(4) 0.0413 1.0000 Uani . U . . . .
F3 F 0.1627(5) 1.1262(3) 0.7159(4) 0.0514 1.0000 Uani . U . . . .
F4 F 0.2103(6) 1.2700(4) 0.6549(4) 0.0757 1.0000 Uani . U . . . .
F5 F 0.3296(5) 1.2909(3) 0.7323(4) 0.0415 1.0000 Uani . U . . . .
F6 F 0.1844(6) 1.2828(3) 0.7714(4) 0.0525 1.0000 Uani . U . . . .
O1 O 0.3855(5) 0.6051(3) 0.5303(4) 0.0245 1.0000 Uani . U . . . .
N1 N 0.0772(3) 0.8121(3) 0.5148(3) 0.0215 1.0000 Uani G U . . . .
C1 C 0.0369(4) 0.8843(3) 0.5600(3) 0.0284 1.0000 Uani G U . . . .
C2 C -0.0537(4) 0.9143(4) 0.5474(3) 0.0365 1.0000 Uani G U . . . .
C3 C -0.1041(4) 0.8721(4) 0.4896(3) 0.0383 1.0000 Uani G U . . . .
C4 C -0.0638(4) 0.7998(4) 0.4443(3) 0.0354 1.0000 Uani G U . . . .
C5 C 0.0268(4) 0.7698(3) 0.4569(3) 0.0227 1.0000 Uani G U . . . .
N2 N 0.1680(4) 0.6896(3) 0.4281(3) 0.0248 1.0000 Uani G U . . . .
C6 C 0.0741(4) 0.6949(3) 0.4140(3) 0.0237 1.0000 Uani G U . . . .
C7 C 0.0338(3) 0.6338(3) 0.3595(3) 0.0286 1.0000 Uani G U . . . .
C8 C 0.0874(4) 0.5675(3) 0.3190(3) 0.0345 1.0000 Uani G U . . . .
C9 C 0.1813(4) 0.5622(3) 0.3331(3) 0.0339 1.0000 Uani G U . . . .
C10 C 0.2216(3) 0.6232(3) 0.3876(3) 0.0298 1.0000 Uani G U . . . .
C11 C 0.3793(4) 0.8708(3) 0.6210(3) 0.0217(4) 1.0000 Uiso G U . . . .
C12 C 0.3326(3) 0.8629(3) 0.6845(3) 0.0321(10) 1.0000 Uiso G U . . . .
C13 C 0.3756(4) 0.8914(3) 0.7494(3) 0.0366(11) 1.0000 Uiso G U . . . .
C14 C 0.4653(4) 0.9279(3) 0.7509(3) 0.0332(11) 1.0000 Uiso G U . . . .
C15 C 0.5120(3) 0.9358(3) 0.6874(3) 0.0308(11) 1.0000 Uiso G U . . . .
C16 C 0.4690(4) 0.9073(3) 0.6225(3) 0.0275(10) 1.0000 Uiso G U . . . .
C17 C 0.3068(5) 0.9577(2) 0.4872(3) 0.0202 1.0000 Uani G U . . . .
C18 C 0.2754(5) 0.9519(2) 0.4159(3) 0.0231 1.0000 Uani G U . . . .
C19 C 0.2743(5) 1.0418(3) 0.3732(2) 0.0404 1.0000 Uani G U . . . .
C20 C 0.3045(6) 1.1374(3) 0.4017(3) 0.0481 1.0000 Uani G U . . . .
C21 C 0.3359(6) 1.1432(2) 0.4730(3) 0.0425 1.0000 Uani G U . . . .
C22 C 0.3370(5) 1.0533(3) 0.5158(2) 0.0331 1.0000 Uani G U . . . .
C23 C 0.4180(4) 0.7784(3) 0.4822(3) 0.0208 1.0000 Uani G U . . . .
C24 C 0.4661(4) 0.8393(2) 0.4343(3) 0.0268 1.0000 Uani G U . . . .
C25 C 0.5304(4) 0.7924(4) 0.3913(3) 0.0274 1.0000 Uani G U . . . .
C26 C 0.5466(4) 0.6846(4) 0.3963(3) 0.0304 1.0000 Uani G U . . . .
C27 C 0.4985(4) 0.6237(2) 0.4442(3) 0.0298 1.0000 Uani G U . . . .
C28 C 0.4342(4) 0.6707(3) 0.4872(3) 0.0227 1.0000 Uani G U . . . .
C29 C 0.3982(5) 0.6153(3) 0.6027(3) 0.0219 1.0000 Uani G U . . . .
C30 C 0.4802(4) 0.6479(3) 0.6356(3) 0.0287 1.0000 Uani G U . . . .
C31 C 0.4861(4) 0.6637(3) 0.7095(3) 0.0284 1.0000 Uani G U . . . .
C32 C 0.4099(5) 0.6468(4) 0.7506(3) 0.0316 1.0000 Uani G U . . . .
C33 C 0.3279(4) 0.6141(4) 0.7177(3) 0.0275 1.0000 Uani G U . . . .
C34 C 0.3220(4) 0.5984(3) 0.6438(3) 0.0209 1.0000 Uani G U . . . .
C35 C 0.1946(4) 0.4772(3) 0.5409(3) 0.0276 1.0000 Uani G U . . . .
C36 C 0.1052(4) 0.4567(4) 0.5169(3) 0.0384 1.0000 Uani G U . . . .
C37 C 0.0886(4) 0.3906(4) 0.4583(3) 0.0379 1.0000 Uani G U . . . .
C38 C 0.1614(5) 0.3449(3) 0.4238(3) 0.0418 1.0000 Uani G U . . . .
C39 C 0.2508(4) 0.3653(3) 0.4478(3) 0.0375 1.0000 Uani G U . . . .
C40 C 0.2674(4) 0.4315(3) 0.5064(3) 0.0346 1.0000 Uani G U . . . .
C41 C 0.1303(4) 0.5843(3) 0.6683(3) 0.0244 1.0000 Uani G U . . . .
C42 C 0.0772(4) 0.6720(2) 0.6834(3) 0.0272 1.0000 Uani G U . . . .
C43 C 0.0299(4) 0.6760(3) 0.7468(4) 0.0378 1.0000 Uani G U . . . .
C44 C 0.0356(4) 0.5923(4) 0.7950(3) 0.0392 1.0000 Uani G U . . . .
C45 C 0.0886(5) 0.5047(3) 0.7798(3) 0.0323 1.0000 Uani G U . . . .
C46 C 0.1359(4) 0.5007(3) 0.7165(4) 0.0274 1.0000 Uani G U . . . .
H21 H -0.0807 0.9639 0.5783 0.0500 1.0000 Uiso . . . . . .
H31 H -0.1658 0.8928 0.4811 0.0500 1.0000 Uiso . . . . . .
H41 H -0.0984 0.7708 0.4049 0.0500 1.0000 Uiso . . . . . .
H71 H -0.0307 0.6374 0.3502 0.0500 1.0000 Uiso . . . . . .
H81 H 0.0594 0.5257 0.2821 0.0500 1.0000 Uiso . . . . . .
H91 H 0.2175 0.5167 0.3056 0.0500 1.0000 Uiso . . . . . .
H101 H 0.2855 0.6195 0.3973 0.0500 1.0000 Uiso . . . . . .
H121 H 0.2717 0.8380 0.6829 0.0500 1.0000 Uiso . . . . . .
H131 H 0.3438 0.8861 0.7924 0.0500 1.0000 Uiso . . . . . .
H141 H 0.4948 0.9475 0.7951 0.0500 1.0000 Uiso . . . . . .
H151 H 0.5737 0.9607 0.6884 0.0500 1.0000 Uiso . . . . . .
H161 H 0.5017 0.9126 0.5789 0.0500 1.0000 Uiso . . . . . .
H181 H 0.2552 0.8865 0.3963 0.0500 1.0000 Uiso . . . . . .
H191 H 0.2534 1.0379 0.3244 0.0500 1.0000 Uiso . . . . . .
H201 H 0.3040 1.1989 0.3726 0.0500 1.0000 Uiso . . . . . .
H211 H 0.3564 1.2085 0.4927 0.0500 1.0000 Uiso . . . . . .
H221 H 0.3582 1.0572 0.5646 0.0500 1.0000 Uiso . . . . . .
H241 H 0.4551 0.9129 0.4307 0.0500 1.0000 Uiso . . . . . .
H251 H 0.5635 0.8338 0.3586 0.0500 1.0000 Uiso . . . . . .
H261 H 0.5907 0.6524 0.3671 0.0500 1.0000 Uiso . . . . . .
H271 H 0.5095 0.5501 0.4478 0.0500 1.0000 Uiso . . . . . .
H301 H 0.5323 0.6593 0.6075 0.0500 1.0000 Uiso . . . . . .
H311 H 0.5422 0.6860 0.7320 0.0500 1.0000 Uiso . . . . . .
H321 H 0.4139 0.6578 0.8010 0.0500 1.0000 Uiso . . . . . .
H331 H 0.2757 0.6028 0.7456 0.0500 1.0000 Uiso . . . . . .
H361 H 0.0556 0.4880 0.5407 0.0500 1.0000 Uiso . . . . . .
H371 H 0.0275 0.3765 0.4422 0.0500 1.0000 Uiso . . . . . .
H381 H 0.1499 0.2996 0.3839 0.0500 1.0000 Uiso . . . . . .
H391 H 0.3004 0.3341 0.4242 0.0500 1.0000 Uiso . . . . . .
H401 H 0.3285 0.4456 0.5227 0.0500 1.0000 Uiso . . . . . .
H421 H 0.0731 0.7291 0.6505 0.0500 1.0000 Uiso . . . . . .
H431 H -0.0065 0.7361 0.7572 0.0500 1.0000 Uiso . . . . . .
H441 H 0.0030 0.5954 0.8385 0.0500 1.0000 Uiso . . . . . .
H451 H 0.0921 0.4478 0.8131 0.0500 1.0000 Uiso . . . . . .
H461 H 0.1718 0.4408 0.7064 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.248(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 . 2.170(3) yes
Cu1 . P2 . 2.203(2) yes
Cu1 . N1 . 2.036(4) yes
Cu1 . N2 . 2.017(4) yes
P1 . C11 . 1.813(4) yes
P1 . C17 . 1.813(3) yes
P1 . C23 . 1.882(7) yes
P2 . C34 . 1.838(4) yes
P2 . C35 . 1.821(4) yes
P2 . C41 . 1.826(8) yes
P3 . F1 . 1.596(11) yes
P3 . F2 . 1.572(5) yes
P3 . F3 . 1.606(7) yes
P3 . F4 . 1.577(5) yes
P3 . F5 . 1.613(6) yes
P3 . F6 . 1.612(10) yes
Br1 . C1 . 1.824(3) yes
O1 . C28 . 1.373(9) yes
O1 . C29 . 1.359(7) yes
N1 . C1 . 1.3901(3) yes
N1 . C5 . 1.3902(5) yes
C1 . C2 . 1.3902(6) yes
C2 . C3 . 1.3902(5) yes
C2 . H21 . 0.949 no
C3 . C4 . 1.3901(3) yes
C3 . H31 . 0.948 no
C4 . C5 . 1.3902(6) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.435(7) yes
N2 . C6 . 1.3902(6) yes
N2 . C10 . 1.3902(4) yes
C6 . C7 . 1.3901(4) yes
C7 . C8 . 1.3902(4) yes
C7 . H71 . 0.954 no
C8 . C9 . 1.3902(6) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.3902(4) yes
C9 . H91 . 0.946 no
C10 . H101 . 0.946 no
C11 . C12 . 1.3900(6) yes
C11 . C16 . 1.3900(5) yes
C12 . C13 . 1.3900(5) yes
C12 . H121 . 0.944 no
C13 . C14 . 1.3901(5) yes
C13 . H131 . 0.942 no
C14 . C15 . 1.3900(6) yes
C14 . H141 . 0.948 no
C15 . C16 . 1.3900(5) yes
C15 . H151 . 0.956 no
C16 . H161 . 0.958 no
C17 . C18 . 1.3901(5) yes
C17 . C22 . 1.39009(17) yes
C18 . C19 . 1.39010(15) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.39008(17) yes
C19 . H191 . 0.949 no
C20 . C21 . 1.3901(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.39011(15) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.951 no
C23 . C24 . 1.3901(4) yes
C23 . C28 . 1.39013(9) yes
C24 . C25 . 1.3902(5) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.39013(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.3901(4) yes
C26 . H261 . 0.951 no
C27 . C28 . 1.3902(5) yes
C27 . H271 . 0.950 no
C29 . C30 . 1.3900(6) yes
C29 . C34 . 1.3901(6) yes
C30 . C31 . 1.3900(4) yes
C30 . H301 . 0.951 no
C31 . C32 . 1.3901(6) yes
C31 . H311 . 0.949 no
C32 . C33 . 1.3900(6) yes
C32 . H321 . 0.949 no
C33 . C34 . 1.3900(4) yes
C33 . H331 . 0.949 no
C35 . C36 . 1.3901(6) yes
C35 . C40 . 1.3901(5) yes
C36 . C37 . 1.3901(3) yes
C36 . H361 . 0.951 no
C37 . C38 . 1.3901(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.3901(6) yes
C38 . H381 . 0.948 no
C39 . C40 . 1.3900(3) yes
C39 . H391 . 0.949 no
C40 . H401 . 0.950 no
C41 . C42 . 1.3902(2) yes
C41 . C46 . 1.39008(19) yes
C42 . C43 . 1.3902(6) yes
C42 . H421 . 0.949 no
C43 . C44 . 1.39010(19) yes
C43 . H431 . 0.954 no
C44 . C45 . 1.3902(2) yes
C44 . H441 . 0.955 no
C45 . C46 . 1.3902(6) yes
C45 . H451 . 0.951 no
C46 . H461 . 0.946 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 . 113.20(9) yes
P1 . Cu1 . N1 . 118.52(13) yes
P2 . Cu1 . N1 . 119.2(2) yes
P1 . Cu1 . N2 . 113.4(2) yes
P2 . Cu1 . N2 . 105.99(13) yes
N1 . Cu1 . N2 . 81.1(2) yes
Cu1 . P1 . C11 . 122.8(3) yes
Cu1 . P1 . C17 . 111.0(2) yes
C11 . P1 . C17 . 105.63(18) yes
Cu1 . P1 . C23 . 112.10(16) yes
C11 . P1 . C23 . 104.0(3) yes
C17 . P1 . C23 . 98.5(4) yes
Cu1 . P2 . C34 . 107.22(19) yes
Cu1 . P2 . C35 . 111.26(19) yes
C34 . P2 . C35 . 112.3(3) yes
Cu1 . P2 . C41 . 116.9(2) yes
C34 . P2 . C41 . 102.7(3) yes
C35 . P2 . C41 . 106.3(3) yes
F1 . P3 . F2 . 87.4(4) yes
F1 . P3 . F3 . 90.1(4) yes
F2 . P3 . F3 . 91.3(3) yes
F1 . P3 . F4 . 92.7(5) yes
F2 . P3 . F4 . 177.6(4) yes
F3 . P3 . F4 . 91.1(3) yes
F1 . P3 . F5 . 91.3(5) yes
F2 . P3 . F5 . 88.6(3) yes
F3 . P3 . F5 . 178.6(5) yes
F4 . P3 . F5 . 89.0(3) yes
F1 . P3 . F6 . 178.7(5) yes
F2 . P3 . F6 . 91.6(4) yes
F3 . P3 . F6 . 89.0(5) yes
F4 . P3 . F6 . 88.3(4) yes
F5 . P3 . F6 . 89.6(4) yes
C28 . O1 . C29 . 117.9(5) yes
Cu1 . N1 . C1 . 127.9(2) yes
Cu1 . N1 . C5 . 111.4(2) yes
C1 . N1 . C5 . 120.00(3) yes
Br1 . C1 . N1 . 113.8(3) yes
Br1 . C1 . C2 . 126.1(3) yes
N1 . C1 . C2 . 120.00(3) yes
C1 . C2 . C3 . 120.00(3) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 120.00(3) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 120.00(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . N1 . 120.00(3) yes
C4 . C5 . C6 . 124.3(3) yes
N1 . C5 . C6 . 115.7(3) yes
Cu1 . N2 . C6 . 110.9(3) yes
Cu1 . N2 . C10 . 125.0(2) yes
C6 . N2 . C10 . 120.00(3) yes
C5 . C6 . N2 . 114.9(3) yes
C5 . C6 . C7 . 125.1(3) yes
N2 . C6 . C7 . 120.00(3) yes
C6 . C7 . C8 . 120.00(3) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 120.00(3) yes
C7 . C8 . H81 . 119.6 no
C9 . C8 . H81 . 120.4 no
C8 . C9 . C10 . 120.00(3) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 120.2 no
N2 . C10 . C9 . 120.00(3) yes
N2 . C10 . H101 . 120.0 no
C9 . C10 . H101 . 120.0 no
P1 . C11 . C12 . 120.2(4) yes
P1 . C11 . C16 . 119.8(4) yes
C12 . C11 . C16 . 120.00(3) yes
C11 . C12 . C13 . 120.00(3) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 120.00(3) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 120.00(4) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 120.00(3) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C11 . C16 . C15 . 120.00(4) yes
C11 . C16 . H161 . 120.4 no
C15 . C16 . H161 . 119.5 no
P1 . C17 . C18 . 117.8(2) yes
P1 . C17 . C22 . 121.5(2) yes
C18 . C17 . C22 . 120.000(7) yes
C17 . C18 . C19 . 120.001(7) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.000(19) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 120.00(2) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.000(7) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C17 . 120.000(19) yes
C21 . C22 . H221 . 120.1 no
C17 . C22 . H221 . 119.9 no
P1 . C23 . C24 . 122.0(3) yes
P1 . C23 . C28 . 117.8(3) yes
C24 . C23 . C28 . 120.00(2) yes
C23 . C24 . C25 . 120.00(2) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 120.00(2) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 119.999(7) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.00(2) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C23 . 120.00(2) yes
C27 . C28 . O1 . 117.0(5) yes
C23 . C28 . O1 . 122.9(5) yes
O1 . C29 . C30 . 123.3(5) yes
O1 . C29 . C34 . 116.6(5) yes
C30 . C29 . C34 . 120.00(3) yes
C29 . C30 . C31 . 120.00(3) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.00(4) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C33 . 120.00(3) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 120.00(3) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.9 no
P2 . C34 . C29 . 116.8(3) yes
P2 . C34 . C33 . 120.6(3) yes
C29 . C34 . C33 . 120.00(3) yes
P2 . C35 . C36 . 115.4(3) yes
P2 . C35 . C40 . 121.3(3) yes
C36 . C35 . C40 . 120.00(3) yes
C35 . C36 . C37 . 120.00(3) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.00(3) yes
C36 . C37 . H371 . 119.8 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 120.00(3) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 120.00(3) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 120.1 no
C35 . C40 . C39 . 120.00(3) yes
C35 . C40 . H401 . 120.0 no
C39 . C40 . H401 . 120.0 no
P2 . C41 . C42 . 117.7(3) yes
P2 . C41 . C46 . 120.9(3) yes
C42 . C41 . C46 . 120.00(2) yes
C41 . C42 . C43 . 120.00(2) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 119.998(14) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 120.00(2) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 120.00(2) yes
C44 . C45 . H451 . 119.5 no
C46 . C45 . H451 . 120.5 no
C45 . C46 . C41 . 119.997(14) yes
C45 . C46 . H461 . 119.6 no
C41 . C46 . H461 . 120.4 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
C3 . H31 . C22 2_576 169 0.95 2.60 3.533(7) yes
C8 . H81 . C44 2_566 168 0.95 2.47 3.401(7) yes
C8 . H81 . C45 2_566 141 0.95 2.44 3.241(7) yes
C13 . H131 . C10 4_565 165 0.94 2.56 3.484(7) yes
C15 . H151 . C19 2_676 146 0.96 2.54 3.373(7) yes
C19 . H191 . C45 4_564 126 0.95 2.58 3.224(7) yes
C27 . H271 . O1 2_666 152 0.95 2.52 3.387(7) yes
C32 . H321 . C24 4_565 164 0.95 2.57 3.491(7) yes
C32 . H321 . C25 4_565 138 0.95 2.43 3.197(7) yes
C33 . H331 . C46 . 129 0.95 2.46 3.153(7) yes
C39 . H391 . C20 1_545 121 0.95 2.53 3.124(7) yes
C40 . H401 . O1 . 123 0.95 2.19 2.824(7) yes
C43 . H431 . C7 4_565 123 0.95 2.57 3.197(7) yes
C44 . H441 . C4 4_565 151 0.95 2.60 3.464(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
6 6 1 x .
10 12 3 x .
12 8 10 x .
-2 8 8 x .
13 0 8 x .
16 3 13 x .
0 7 10 x .
0 5 4 x .
14 5 10 x .
0 8 1 x .
-7 13 4 x .
14 7 10 x .
16 4 18 x .
16 6 13 x .
11 12 2 x .
3 14 16 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_sk58_02
_database_code_depnum_ccdc_archive 'CCDC 1584754'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 13 kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_02x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;


# start Validation Reply Form
_vrf_PLAT029_sk58_02             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.394 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_sk58_02             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3898 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   15.123(8)
_cell_length_b                   13.6502(10)
_cell_length_c                   18.868(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.32(5)
_cell_angle_gamma                90
_cell_volume                     3894(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H30 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.54 Fooo =   1820.00 Mu =     17.74 M =    905.05
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.68 FOOO =   1984.00 Mu =     17.81 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    3240
_cell_measurement_theta_min      1.5940
_cell_measurement_theta_max      22.4770
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.781

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.07942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.552
_oxdiff_exptl_absorpt_empirical_full_max 7.109
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 1.6 kbar structure)'
_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      293
_diffrn_ambient_pressure         1300000

_diffrn_reflns_number            24175
_reflns_number_total             5560
_diffrn_reflns_av_R_equivalents  0.119
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5560 
# Theoretical number of reflections is about 32988 


_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         22.774
_diffrn_measured_fraction_theta_max 0.337

_diffrn_reflns_theta_full        17.081
_diffrn_measured_fraction_theta_full 0.394


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -10
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.80

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

_refine_diff_density_min         -0.72
_refine_diff_density_max         0.73


# 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         5534
_refine_ls_number_restraints     584
_refine_ls_number_parameters     445
_oxford_refine_ls_R_factor_ref   0.1277
_refine_ls_wR_factor_ref         0.2383
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_shift/su_max          0.0006591
_refine_ls_shift/su_mean         0.0001362


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5534
_refine_ls_R_factor_all          0.1277
_refine_ls_wR_factor_all         0.2383

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2847
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_gt          0.1611

# 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    noref #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: 
 640. 0.100E+04 559. 201. 34.5 
;

# 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 0.20788(13) 0.73436(7) 0.52379(9) 0.0331 1.0000 Uani . U . . . .
P1 P 0.3260(3) 0.82970(14) 0.5264(2) 0.0347 1.0000 Uani . U . . . .
P2 P 0.2181(3) 0.60142(14) 0.5936(2) 0.0348 1.0000 Uani . U . . . .
P3 P 0.2367(4) 1.2028(2) 0.7210(3) 0.0511 1.0000 Uani . U . . . .
Br1 Br 0.11178(14) 0.92436(7) 0.61713(9) 0.0570 1.0000 Uani . U . . . .
F1 F 0.3082(12) 1.1230(7) 0.7033(10) 0.1046 1.0000 Uani . U . . . .
F2 F 0.2487(13) 1.1662(7) 0.7984(7) 0.1188 1.0000 Uani . U . . . .
F3 F 0.1625(9) 1.1223(5) 0.7057(7) 0.0805 1.0000 Uani . U . . . .
F4 F 0.2287(13) 1.2390(9) 0.6443(8) 0.1460 1.0000 Uani . U . . . .
F5 F 0.3113(10) 1.2836(6) 0.7360(7) 0.0923 1.0000 Uani . U . . . .
F6 F 0.1646(13) 1.2779(6) 0.7425(13) 0.1825 1.0000 Uani . U . . . .
O1 O 0.3851(8) 0.6172(4) 0.5184(5) 0.0374 1.0000 Uani . U . . . .
N1 N 0.0862(5) 0.7983(4) 0.5053(4) 0.0372 1.0000 Uani G U . . . .
C1 C 0.0441(6) 0.8675(4) 0.5468(4) 0.0494 1.0000 Uani G U . . . .
C2 C -0.0425(6) 0.8951(5) 0.5303(5) 0.0600 1.0000 Uani G U . . . .
C3 C -0.0868(5) 0.8536(6) 0.4723(6) 0.0553 1.0000 Uani G U . . . .
C4 C -0.0446(6) 0.7845(5) 0.4309(5) 0.0543 1.0000 Uani G U . . . .
C5 C 0.0419(6) 0.7568(4) 0.4474(4) 0.0401 1.0000 Uani G U . . . .
N2 N 0.1780(5) 0.6771(4) 0.4253(4) 0.0430 1.0000 Uani G U . . . .
C6 C 0.0881(5) 0.6842(4) 0.4091(4) 0.0442 1.0000 Uani G U . . . .
C7 C 0.0505(5) 0.6259(5) 0.3560(5) 0.0596 1.0000 Uani G U . . . .
C8 C 0.1029(6) 0.5606(5) 0.3191(4) 0.0614 1.0000 Uani G U . . . .
C9 C 0.1928(6) 0.5535(5) 0.3353(4) 0.0588 1.0000 Uani G U . . . .
C10 C 0.2304(5) 0.6118(5) 0.3884(5) 0.0504 1.0000 Uani G U . . . .
C11 C 0.3816(6) 0.8572(4) 0.6103(4) 0.0334 1.0000 Uani G U . . . .
C12 C 0.3356(6) 0.8418(5) 0.6723(5) 0.0476 1.0000 Uani G U . . . .
C13 C 0.3761(7) 0.8612(6) 0.7377(4) 0.0634 1.0000 Uani G U . . . .
C14 C 0.4624(7) 0.8960(6) 0.7411(4) 0.0656 1.0000 Uani G U . . . .
C15 C 0.5084(6) 0.9114(5) 0.6791(5) 0.0582 1.0000 Uani G U . . . .
C16 C 0.4679(6) 0.8920(5) 0.6137(4) 0.0452 1.0000 Uani G U . . . .
C17 C 0.3098(8) 0.9484(3) 0.4830(4) 0.0338 1.0000 Uani G U . . . .
C18 C 0.2802(8) 0.9485(3) 0.4127(4) 0.0460 1.0000 Uani G U . . . .
C19 C 0.2687(8) 1.0366(4) 0.3768(4) 0.0542 1.0000 Uani G U . . . .
C20 C 0.2868(8) 1.1247(3) 0.4111(4) 0.0394 1.0000 Uani G U . . . .
C21 C 0.3164(8) 1.1246(3) 0.4814(4) 0.0405 1.0000 Uani G U . . . .
C22 C 0.3279(8) 1.0365(4) 0.5174(3) 0.0405 1.0000 Uani G U . . . .
C23 C 0.4207(5) 0.7792(4) 0.4726(4) 0.0337 1.0000 Uani G U . . . .
C24 C 0.4719(6) 0.8365(3) 0.4286(4) 0.0404 1.0000 Uani G U . . . .
C25 C 0.5386(6) 0.7937(5) 0.3896(4) 0.0467 1.0000 Uani G U . . . .
C26 C 0.5540(6) 0.6936(5) 0.3947(4) 0.0470 1.0000 Uani G U . . . .
C27 C 0.5028(6) 0.6362(3) 0.4387(4) 0.0440 1.0000 Uani G U . . . .
C28 C 0.4362(6) 0.6790(4) 0.4777(4) 0.0349 1.0000 Uani G U . . . .
C29 C 0.4018(7) 0.6158(4) 0.5908(4) 0.0367 1.0000 Uani G U . . . .
C30 C 0.4849(6) 0.6338(5) 0.6210(5) 0.0452 1.0000 Uani G U . . . .
C31 C 0.4967(6) 0.6328(5) 0.6943(5) 0.0551 1.0000 Uani G U . . . .
C32 C 0.4253(7) 0.6138(5) 0.7373(4) 0.0554 1.0000 Uani G U . . . .
C33 C 0.3422(6) 0.5958(5) 0.7071(4) 0.0446 1.0000 Uani G U . . . .
C34 C 0.3305(6) 0.5968(4) 0.6338(4) 0.0357 1.0000 Uani G U . . . .
C35 C 0.2011(5) 0.4897(4) 0.5413(4) 0.0325 1.0000 Uani G U . . . .
C36 C 0.1149(5) 0.4693(4) 0.5186(4) 0.0447 1.0000 Uani G U . . . .
C37 C 0.0989(5) 0.3965(4) 0.4685(5) 0.0470 1.0000 Uani G U . . . .
C38 C 0.1691(6) 0.3440(4) 0.4410(4) 0.0504 1.0000 Uani G U . . . .
C39 C 0.2552(5) 0.3643(4) 0.4638(4) 0.0465 1.0000 Uani G U . . . .
C40 C 0.2712(5) 0.4371(4) 0.5139(5) 0.0387 1.0000 Uani G U . . . .
C41 C 0.1444(6) 0.5862(4) 0.6686(5) 0.0394 1.0000 Uani G U . . . .
C42 C 0.0964(7) 0.6676(3) 0.6895(5) 0.0498 1.0000 Uani G U . . . .
C43 C 0.0456(7) 0.6631(4) 0.7499(5) 0.0580 1.0000 Uani G U . . . .
C44 C 0.0426(7) 0.5771(6) 0.7892(5) 0.0558 1.0000 Uani G U . . . .
C45 C 0.0906(7) 0.4957(4) 0.7683(5) 0.0517 1.0000 Uani G U . . . .
C46 C 0.1415(6) 0.5002(3) 0.7079(5) 0.0463 1.0000 Uani G U . . . .
H21 H -0.0721 0.9416 0.5586 0.0786 1.0000 Uiso . . . . . .
H31 H -0.1460 0.8721 0.4606 0.0711 1.0000 Uiso . . . . . .
H41 H -0.0744 0.7563 0.3907 0.0629 1.0000 Uiso . . . . . .
H71 H -0.0099 0.6311 0.3443 0.0714 1.0000 Uiso . . . . . .
H81 H 0.0783 0.5212 0.2821 0.0741 1.0000 Uiso . . . . . .
H91 H 0.2296 0.5091 0.3095 0.0752 1.0000 Uiso . . . . . .
H101 H 0.2927 0.6068 0.3992 0.0610 1.0000 Uiso . . . . . .
H121 H 0.2761 0.8181 0.6703 0.0589 1.0000 Uiso . . . . . .
H131 H 0.3443 0.8513 0.7802 0.0770 1.0000 Uiso . . . . . .
H141 H 0.4897 0.9099 0.7857 0.0757 1.0000 Uiso . . . . . .
H151 H 0.5669 0.9354 0.6812 0.0675 1.0000 Uiso . . . . . .
H161 H 0.4987 0.9022 0.5713 0.0594 1.0000 Uiso . . . . . .
H181 H 0.2675 0.8883 0.3893 0.0586 1.0000 Uiso . . . . . .
H191 H 0.2492 1.0367 0.3286 0.0773 1.0000 Uiso . . . . . .
H201 H 0.2802 1.1849 0.3863 0.0437 1.0000 Uiso . . . . . .
H211 H 0.3295 1.1848 0.5048 0.0487 1.0000 Uiso . . . . . .
H221 H 0.3478 1.0364 0.5655 0.0501 1.0000 Uiso . . . . . .
H241 H 0.4601 0.9048 0.4253 0.0540 1.0000 Uiso . . . . . .
H251 H 0.5725 0.8332 0.3597 0.0603 1.0000 Uiso . . . . . .
H261 H 0.5991 0.6647 0.3682 0.0608 1.0000 Uiso . . . . . .
H271 H 0.5134 0.5678 0.4424 0.0573 1.0000 Uiso . . . . . .
H301 H 0.5334 0.6461 0.5914 0.0602 1.0000 Uiso . . . . . .
H311 H 0.5536 0.6443 0.7147 0.0690 1.0000 Uiso . . . . . .
H321 H 0.4336 0.6127 0.7875 0.0726 1.0000 Uiso . . . . . .
H331 H 0.2935 0.5829 0.7369 0.0584 1.0000 Uiso . . . . . .
H361 H 0.0670 0.5059 0.5376 0.0527 1.0000 Uiso . . . . . .
H371 H 0.0395 0.3830 0.4534 0.0561 1.0000 Uiso . . . . . .
H381 H 0.1572 0.2940 0.4073 0.0585 1.0000 Uiso . . . . . .
H391 H 0.3024 0.3278 0.4453 0.0614 1.0000 Uiso . . . . . .
H401 H 0.3299 0.4507 0.5295 0.0566 1.0000 Uiso . . . . . .
H421 H 0.0977 0.7265 0.6630 0.0658 1.0000 Uiso . . . . . .
H431 H 0.0127 0.7188 0.7649 0.0772 1.0000 Uiso . . . . . .
H441 H 0.0084 0.5741 0.8313 0.0736 1.0000 Uiso . . . . . .
H451 H 0.0891 0.4371 0.7957 0.0686 1.0000 Uiso . . . . . .
H461 H 0.1741 0.4448 0.6938 0.0589 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.174(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 . 2.209(4) yes
Cu1 . P2 . 2.246(3) yes
Cu1 . N1 . 2.059(6) yes
Cu1 . N2 . 2.057(5) yes
P1 . C11 . 1.816(5) yes
P1 . C17 . 1.829(4) yes
P1 . C23 . 1.904(10) yes
P2 . C34 . 1.846(7) yes
P2 . C35 . 1.832(5) yes
P2 . C41 . 1.832(12) yes
P3 . F1 . 1.577(17) yes
P3 . F2 . 1.549(12) yes
P3 . F3 . 1.592(10) yes
P3 . F4 . 1.532(13) yes
P3 . F5 . 1.598(10) yes
P3 . F6 . 1.557(18) yes
Br1 . C1 . 1.830(5) yes
O1 . C28 . 1.389(14) yes
O1 . C29 . 1.383(10) yes
N1 . C1 . 1.3902(4) yes
N1 . C5 . 1.3902(5) yes
C1 . C2 . 1.3902(7) yes
C2 . C3 . 1.3902(5) yes
C2 . H21 . 0.949 no
C3 . C4 . 1.3902(4) yes
C3 . H31 . 0.952 no
C4 . C5 . 1.3902(7) yes
C4 . H41 . 0.953 no
C5 . C6 . 1.420(10) yes
N2 . C6 . 1.3901(7) yes
N2 . C10 . 1.3902(4) yes
C6 . C7 . 1.3901(4) yes
C7 . C8 . 1.3902(4) yes
C7 . H71 . 0.938 no
C8 . C9 . 1.3901(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.3901(4) yes
C9 . H91 . 0.962 no
C10 . H101 . 0.962 no
C11 . C12 . 1.3901(6) yes
C11 . C16 . 1.3901(6) yes
C12 . C13 . 1.3900(6) yes
C12 . H121 . 0.957 no
C13 . C14 . 1.3901(6) yes
C13 . H131 . 0.955 no
C14 . C15 . 1.3901(6) yes
C14 . H141 . 0.947 no
C15 . C16 . 1.3901(6) yes
C15 . H151 . 0.943 no
C16 . H161 . 0.946 no
C17 . C18 . 1.3901(6) yes
C17 . C22 . 1.39009(17) yes
C18 . C19 . 1.39018(15) yes
C18 . H181 . 0.949 no
C19 . C20 . 1.39008(17) yes
C19 . H191 . 0.949 no
C20 . C21 . 1.3901(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.39019(15) yes
C21 . H211 . 0.951 no
C22 . H221 . 0.951 no
C23 . C24 . 1.3900(5) yes
C23 . C28 . 1.39002(10) yes
C24 . C25 . 1.3900(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.39003(10) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.3900(5) yes
C26 . H261 . 0.941 no
C27 . C28 . 1.3900(6) yes
C27 . H271 . 0.950 no
C29 . C30 . 1.3901(7) yes
C29 . C34 . 1.3901(7) yes
C30 . C31 . 1.3900(5) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.3901(7) yes
C31 . H311 . 0.948 no
C32 . C33 . 1.3901(7) yes
C32 . H321 . 0.951 no
C33 . C34 . 1.3901(5) yes
C33 . H331 . 0.954 no
C35 . C36 . 1.3901(7) yes
C35 . C40 . 1.3901(5) yes
C36 . C37 . 1.3900(3) yes
C36 . H361 . 0.957 no
C37 . C38 . 1.3901(5) yes
C37 . H371 . 0.954 no
C38 . C39 . 1.3901(7) yes
C38 . H381 . 0.947 no
C39 . C40 . 1.3900(3) yes
C39 . H391 . 0.943 no
C40 . H401 . 0.946 no
C41 . C42 . 1.3900(3) yes
C41 . C46 . 1.39006(16) yes
C42 . C43 . 1.3902(6) yes
C42 . H421 . 0.947 no
C43 . C44 . 1.39007(16) yes
C43 . H431 . 0.955 no
C44 . C45 . 1.3900(3) yes
C44 . H441 . 0.959 no
C45 . C46 . 1.3902(6) yes
C45 . H451 . 0.953 no
C46 . H461 . 0.945 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 . 114.75(12) yes
P1 . Cu1 . N1 . 118.2(2) yes
P2 . Cu1 . N1 . 119.4(3) yes
P1 . Cu1 . N2 . 113.8(3) yes
P2 . Cu1 . N2 . 103.5(2) yes
N1 . Cu1 . N2 . 80.3(3) yes
Cu1 . P1 . C11 . 119.9(4) yes
Cu1 . P1 . C17 . 114.4(3) yes
C11 . P1 . C17 . 105.2(3) yes
Cu1 . P1 . C23 . 113.1(2) yes
C11 . P1 . C23 . 101.6(4) yes
C17 . P1 . C23 . 100.2(5) yes
Cu1 . P2 . C34 . 108.6(3) yes
Cu1 . P2 . C35 . 110.5(3) yes
C34 . P2 . C35 . 108.0(3) yes
Cu1 . P2 . C41 . 120.7(3) yes
C34 . P2 . C41 . 104.5(4) yes
C35 . P2 . C41 . 103.9(4) yes
F1 . P3 . F2 . 84.9(9) yes
F1 . P3 . F3 . 88.2(7) yes
F2 . P3 . F3 . 90.9(7) yes
F1 . P3 . F4 . 93.5(11) yes
F2 . P3 . F4 . 177.8(12) yes
F3 . P3 . F4 . 90.6(6) yes
F1 . P3 . F5 . 91.7(8) yes
F2 . P3 . F5 . 89.4(6) yes
F3 . P3 . F5 . 179.7(8) yes
F4 . P3 . F5 . 89.1(6) yes
F1 . P3 . F6 . 176.6(11) yes
F2 . P3 . F6 . 92.0(12) yes
F3 . P3 . F6 . 90.4(9) yes
F4 . P3 . F6 . 89.6(10) yes
F5 . P3 . F6 . 89.7(8) yes
C28 . O1 . C29 . 117.6(7) yes
Cu1 . N1 . C1 . 127.8(4) yes
Cu1 . N1 . C5 . 111.9(3) yes
C1 . N1 . C5 . 120.00(3) yes
Br1 . C1 . N1 . 116.1(5) yes
Br1 . C1 . C2 . 123.7(4) yes
N1 . C1 . C2 . 120.00(3) yes
C1 . C2 . C3 . 120.00(3) yes
C1 . C2 . H21 . 120.6 no
C3 . C2 . H21 . 119.4 no
C2 . C3 . C4 . 120.00(3) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 119.4 no
C3 . C4 . C5 . 120.00(3) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 119.5 no
N1 . C5 . C4 . 120.00(3) yes
N1 . C5 . C6 . 116.8(5) yes
C4 . C5 . C6 . 123.2(5) yes
Cu1 . N2 . C6 . 111.4(4) yes
Cu1 . N2 . C10 . 125.5(3) yes
C6 . N2 . C10 . 120.00(3) yes
C5 . C6 . N2 . 115.3(5) yes
C5 . C6 . C7 . 124.6(5) yes
N2 . C6 . C7 . 120.00(3) yes
C6 . C7 . C8 . 120.00(3) yes
C6 . C7 . H71 . 120.4 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C9 . 120.00(3) yes
C7 . C8 . H81 . 120.9 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 120.00(3) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 119.6 no
N2 . C10 . C9 . 120.00(3) yes
N2 . C10 . H101 . 120.4 no
C9 . C10 . H101 . 119.6 no
P1 . C11 . C12 . 118.2(5) yes
P1 . C11 . C16 . 121.8(5) yes
C12 . C11 . C16 . 120.00(3) yes
C11 . C12 . C13 . 120.00(3) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 120.00(4) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 120.00(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.00(3) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C11 . 120.00(4) yes
C15 . C16 . H161 . 120.6 no
C11 . C16 . H161 . 119.4 no
P1 . C17 . C18 . 117.7(3) yes
P1 . C17 . C22 . 122.3(3) yes
C18 . C17 . C22 . 119.995 yes
C17 . C18 . C19 . 120.002 yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 120.00(2) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.00(2) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.001 yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C17 . 120.00(2) yes
C21 . C22 . H221 . 120.0 no
C17 . C22 . H221 . 120.0 no
P1 . C23 . C24 . 123.4(4) yes
P1 . C23 . C28 . 116.6(4) yes
C24 . C23 . C28 . 120.00(3) yes
C23 . C24 . C25 . 120.00(3) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . C26 . 120.00(2) yes
C24 . C25 . H251 . 119.3 no
C26 . C25 . H251 . 120.7 no
C25 . C26 . C27 . 120.000(8) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . C28 . 120.00(3) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C23 . 120.00(2) yes
C27 . C28 . O1 . 117.2(6) yes
C23 . C28 . O1 . 122.7(6) yes
O1 . C29 . C30 . 123.1(7) yes
O1 . C29 . C34 . 116.9(7) yes
C30 . C29 . C34 . 120.00(4) yes
C29 . C30 . C31 . 120.00(4) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.4 no
C30 . C31 . C32 . 120.00(5) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . C33 . 120.00(4) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 120.00(4) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.3 no
P2 . C34 . C29 . 118.2(5) yes
P2 . C34 . C33 . 120.3(5) yes
C29 . C34 . C33 . 120.00(4) yes
P2 . C35 . C36 . 116.8(4) yes
P2 . C35 . C40 . 122.1(4) yes
C36 . C35 . C40 . 120.00(3) yes
C35 . C36 . C37 . 120.00(3) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 120.4 no
C36 . C37 . C38 . 120.00(3) yes
C36 . C37 . H371 . 119.2 no
C38 . C37 . H371 . 120.8 no
C37 . C38 . C39 . 120.00(3) yes
C37 . C38 . H381 . 119.2 no
C39 . C38 . H381 . 120.8 no
C38 . C39 . C40 . 120.00(3) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.5 no
C35 . C40 . C39 . 120.00(3) yes
C35 . C40 . H401 . 120.1 no
C39 . C40 . H401 . 119.9 no
P2 . C41 . C42 . 117.4(4) yes
P2 . C41 . C46 . 122.4(4) yes
C42 . C41 . C46 . 120.00(3) yes
C41 . C42 . C43 . 120.00(3) yes
C41 . C42 . H421 . 120.7 no
C43 . C42 . H421 . 119.3 no
C42 . C43 . C44 . 120.003(13) yes
C42 . C43 . H431 . 120.7 no
C44 . C43 . H431 . 119.3 no
C43 . C44 . C45 . 120.00(2) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 120.00(3) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 120.2 no
C45 . C46 . C41 . 120.002(13) yes
C45 . C46 . H461 . 119.8 no
C41 . C46 . H461 . 120.2 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
6 6 1 x .
13 10 7 x .
-5 18 8 x .
11 6 12 x .
8 12 3 x .
13 6 12 x .
9 5 6 x .
-3 13 4 x .
-7 17 3 x .
-5 18 7 x .
-5 17 7 x .
12 11 6 x .
-7 17 3 x .
-2 13 5 x .
0 6 12 x .
15 7 20 x .
10 10 8 x .
8 11 8 x .
6 1 9 x .
7 8 9 x .
2 5 4 x .
0 7 7 x .
11 4 14 x .
11 12 3 x .
0 12 13 x .
7 6 8 x .
5 0 10 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_SK074A_123K
_database_code_depnum_ccdc_archive 'CCDC 1535142'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2015-11-27
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'SK074A_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'

_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 -0.004 0.500 0.000 442 92 ' '
_platon_squeeze_details          
;
This equates to 92 e/cell that corresponds to 46 e/formula.
This can be rationalised as one molecule of DCM per formula unit
ALL the formulae have been modified to keep account for this result
;




# start Validation Reply Form

_vrf_CHEMW03_SK074A_123K         
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the
_atom_site* data lies outside the range 0.95 <> 1.05
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region. 
(see above for details)
92 e-/cel were found: that corresponds to 46 e-/formula.
This can be rationalised as one molecule of DCM per formula unit
ALL the formulae have been modified to keep account for this result.
;

_vrf_RFACG01_SK074A_123K         
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: The structure is heavily disordered, diffraction was poor at high
angles.. thus such result is not unexpected.
;


_vrf_RFACR01_SK074A_123K         
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: The structure is heavily disordered, diffraction was poor at high
angles.. thus such result is not unexpected.
;


_vrf_PLAT082_SK074A_123K         
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: The structure is heavily disordered, diffraction was poor at high
angles.. thus such result is not unexpected.
;


_vrf_PLAT084_SK074A_123K         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.27 Report
RESPONSE: The structure is heavily disordered, diffraction was poor at high
angles.. thus such result is not unexpected.
;

_vrf_PLAT341_SK074A_123K         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01487 Ang.  
RESPONSE: The structure is heavily disordered, diffraction was poor at high
angles.. thus such result is not unexpected.
;
#end of refcif 


_cell_length_a                   11.2546(11)
_cell_length_b                   14.3360(13)
_cell_length_c                   18.0998(16)
_cell_angle_alpha                113.273(4)
_cell_angle_beta                 100.571(4)
_cell_angle_gamma                90.543(4)
_cell_volume                     2626.3(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 H40 Cl4 Cu1 F6 N2 O1 P3 
# Dc =      1.39 Fooo =   1116.00 Mu =     38.25 M =   1097.15
# Found Formula = C49 H38 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.28 FOOO =   1032.00 Mu =     28.68 M =   1012.21

_chemical_formula_sum            'C50 H40 Cl4 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         '[C49 H38 Cl2 Cu1 N2 O1 P2][PF6]+1(CH2Cl2)'
_chemical_formula_weight         1097.15


_cell_measurement_reflns_used    9889
_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          0.100
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1116.00
_exptl_absorpt_coefficient_mu    3.825

# Sheldrick geometric approximatio 0.73 0.75 
_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  0.75
_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            32725
_reflns_number_total             9421
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9421 
# Theoretical number of reflections is about 20018 


_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         70.249
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_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   3.47
_oxford_diffrn_Wilson_scale      77.04

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

_refine_diff_density_min         -1.35
_refine_diff_density_max         1.49


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     941
_refine_ls_number_parameters     883
_oxford_refine_ls_R_factor_ref   0.1098
_refine_ls_wR_factor_ref         0.2745
_refine_ls_goodness_of_fit_ref   0.9428
_refine_ls_shift/su_max          0.0063029
_refine_ls_shift/su_mean         0.0001558


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9373
_refine_ls_R_factor_all          0.1098
_refine_ls_wR_factor_all         0.2745

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9049
_refine_ls_R_factor_gt           0.1077
_refine_ls_wR_factor_gt          0.2742

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.6 19.1 8.49 1.90 
;

# 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 0.59164(7) 0.16764(5) 0.33921(4) 0.0388 1.0000 Uani . U . . . .
P1 P 0.42683(13) 0.19889(10) 0.39678(8) 0.0395 1.0000 Uani . U . . . .
P2 P 0.55002(14) 0.09880(10) 0.19869(8) 0.0412 1.0000 Uani . U . . . .
P3 P 1.00303(16) 0.67977(11) 0.36452(10) 0.0533 1.0000 Uani . U . . . .
Cl1 Cl 0.6007(3) 0.41503(14) 0.3653(2) 0.1220 1.0000 Uani . U . . . .
Cl2 Cl 0.5757(2) -0.0552(2) 0.3641(2) 0.1070 1.0000 Uani . U . . . .
F1 F 1.0949(6) 0.7757(5) 0.4181(4) 0.1285 1.0000 Uani . U . . . .
F2 F 0.9198(4) 0.7177(4) 0.4305(3) 0.0879 1.0000 Uani . U . . . .
F3 F 1.0856(5) 0.6428(5) 0.2986(3) 0.1015 1.0000 Uani . U . . . .
F4 F 0.9336(7) 0.7348(4) 0.3132(3) 0.1172 1.0000 Uani . U . . . .
F5 F 0.9159(7) 0.5815(4) 0.3114(4) 0.1327 1.0000 Uani . U . . . .
F6 F 1.0748(7) 0.6240(5) 0.4156(3) 0.1375 1.0000 Uani . U . . . .
O1 O 0.3478(7) 0.0207(5) 0.2344(4) 0.0380 0.5000 Uani . U . . 1 .
O2 O 0.3507(7) 0.2144(5) 0.2344(4) 0.0394 0.5000 Uani . U . . 2 .
N1 N 0.7439(6) 0.2733(5) 0.3773(3) 0.0670 1.0000 Uani . U . . . .
N2 N 0.7334(5) 0.0912(5) 0.3764(3) 0.0602 1.0000 Uani . U . . . .
C1 C 0.7384(10) 0.3718(6) 0.3757(5) 0.0908 1.0000 Uani . U . . . .
C2 C 0.8480(13) 0.4290(10) 0.3894(6) 0.1257 1.0000 Uani . U . . . .
C3 C 0.9504(13) 0.3944(13) 0.4000(8) 0.1487 1.0000 Uani . U . . . .
C4 C 0.9558(10) 0.2975(12) 0.3985(6) 0.1280 1.0000 Uani . U . . . .
C5 C 0.8511(7) 0.2360(8) 0.3867(4) 0.0811 1.0000 Uani . U . . . .
C6 C 0.8404(6) 0.1293(7) 0.3867(4) 0.0741 1.0000 Uani . U . . . .
C7 C 0.9487(8) 0.0796(10) 0.3999(6) 0.1058 1.0000 Uani . U . . . .
C8 C 0.9249(10) -0.0183(10) 0.3957(6) 0.1145 1.0000 Uani . U . . . .
C9 C 0.8166(9) -0.0604(8) 0.3869(6) 0.0978 1.0000 Uani . U . . . .
C10 C 0.7178(7) -0.0069(6) 0.3760(5) 0.0732 1.0000 Uani . U . . . .
C11 C 0.4549(5) 0.2548(4) 0.5089(3) 0.0374 1.0000 Uani . U . . . .
C12 C 0.5734(6) 0.2728(5) 0.5524(4) 0.0521 1.0000 Uani . U . . . .
C13 C 0.5977(7) 0.3128(6) 0.6371(4) 0.0686 1.0000 Uani . U . . . .
C14 C 0.5058(7) 0.3401(5) 0.6793(4) 0.0629 1.0000 Uani . U . . . .
C15 C 0.3834(7) 0.3199(6) 0.6359(4) 0.0662 1.0000 Uani . U . . . .
C16 C 0.3622(6) 0.2790(5) 0.5519(4) 0.0525 1.0000 Uani . U . . . .
C17 C 0.6822(11) 0.0473(8) 0.1516(6) 0.0534 0.5000 Uani D U . . 2 .
C18 C 0.7853(12) 0.1154(13) 0.1789(9) 0.0638 0.5000 Uani D U . . 2 .
C19 C 0.878(2) 0.067(3) 0.139(2) 0.0816 0.5000 Uani . U . . 2 .
C20 C 0.8831(13) -0.0156(13) 0.0892(9) 0.0804 0.5000 Uani D U . . 2 .
C21 C 0.7795(14) -0.0832(11) 0.0622(9) 0.0743 0.5000 Uani D U . . 2 .
C22 C 0.6837(14) -0.0529(8) 0.0965(7) 0.0621 0.5000 Uani D U . . 2 .
C23 C 0.3209(19) 0.2712(10) 0.3617(9) 0.0429 0.5000 Uani . U . . 1 .
C24 C 0.2343(10) 0.2298(8) 0.2936(6) 0.0407 0.5000 Uani . U . . 1 .
C25 C 0.1654(13) 0.2960(9) 0.2645(8) 0.0559 0.5000 Uani . U . . 1 .
C26 C 0.1844(14) 0.3978(10) 0.3064(9) 0.0594 0.5000 Uani . U . . 1 .
C27 C 0.2720(15) 0.4397(10) 0.3772(10) 0.0553 0.5000 Uani . U . . 1 .
C28 C 0.3424(16) 0.3750(12) 0.4080(9) 0.0575 0.5000 Uani . U . . 1 .
C29 C 0.3203(10) 0.3024(8) 0.2961(6) 0.0394 0.5000 Uani . U . . 2 .
C30 C 0.2696(12) 0.3751(9) 0.2723(7) 0.0484 0.5000 Uani . U . . 2 .
C31 C 0.2442(12) 0.3618(8) 0.1842(7) 0.0493 0.5000 Uani . U . . 2 .
C32 C 0.1319(13) 0.2877(11) 0.1386(8) 0.0616 0.5000 Uani . U . . 2 .
C33 C 0.2259(15) 0.4595(9) 0.1718(8) 0.0623 0.5000 Uani . U . . 2 .
C34 C 0.355(2) 0.3106(18) 0.1529(19) 0.0437 0.5000 Uani . U . . 2 .
C35 C 0.3980(12) 0.2354(9) 0.1769(7) 0.0398 0.5000 Uani . U . . 2 .
C36 C 0.4381(14) 0.1663(10) 0.1526(8) 0.0417 0.5000 Uani . U . . 1 .
C37 C 0.4331(14) -0.0155(9) 0.1498(7) 0.0430 0.5000 Uani . U . . 2 .
C38 C 0.3345(12) -0.0223(8) 0.0904(7) 0.0511 0.5000 Uani . U . . 2 .
C39 C 0.2519(13) -0.1079(9) 0.0587(8) 0.0555 0.5000 Uani . U . . 2 .
C40 C 0.2655(15) -0.1811(9) 0.0847(8) 0.0638 0.5000 Uani . U . . 2 .
C41 C 0.3403(19) -0.1519(12) 0.1506(14) 0.0475 0.5000 Uani . U . . 1 .
C42 C 0.3927(10) -0.0552(8) 0.1760(6) 0.0339 0.5000 Uani . U . . 1 .
C43 C 0.3169(17) 0.0955(12) 0.3648(9) 0.0395 0.5000 Uani . U . . 2 .
C44 C 0.2251(10) 0.0650(8) 0.2918(7) 0.0447 0.5000 Uani . U . . 2 .
C45 C 0.1560(11) -0.0288(9) 0.2635(8) 0.0535 0.5000 Uani . U . . 2 .
C46 C 0.1735(15) -0.0891(10) 0.3079(9) 0.0609 0.5000 Uani . U . . 2 .
C47 C 0.2574(19) -0.0555(12) 0.3777(11) 0.0660 0.5000 Uani . U . . 2 .
C48 C 0.3277(19) 0.0318(13) 0.4076(9) 0.0569 0.5000 Uani . U . . 2 .
C49 C 0.4918(13) 0.1797(9) 0.1495(7) 0.0404 0.5000 Uani . U . . 2 .
C50 C 0.2299(12) -0.1734(8) 0.1810(7) 0.0506 0.5000 Uani . U . . 1 .
C51 C 0.5050(14) 0.2725(9) 0.0665(7) 0.0554 0.5000 Uani . U . . 2 .
C52 C 0.2499(11) -0.0993(6) 0.2714(7) 0.0401 0.5000 Uani . U . . 1 .
C53 C 0.2269(13) -0.1238(10) 0.3349(8) 0.0508 0.5000 Uani . U . . 1 .
C54 C 0.5447(13) 0.1981(9) 0.0928(7) 0.0515 0.5000 Uani . U . . 2 .
C55 C 0.4106(12) 0.3245(9) 0.0930(7) 0.0509 0.5000 Uani . U . . 2 .
C56 C 0.3333(17) 0.0719(12) 0.3771(11) 0.0436 0.5000 Uani . U . . 1 .
C57 C 0.3080(10) -0.0015(7) 0.2945(6) 0.0359 0.5000 Uani . U . . 1 .
C58 C 0.3961(12) -0.2326(8) 0.0933(7) 0.0498 0.5000 Uani . U . . 1 .
C59 C 0.5391(12) -0.1078(8) 0.0913(7) 0.0479 0.5000 Uani . U . . 1 .
C60 C 0.4934(13) -0.0286(9) 0.1498(7) 0.0402 0.5000 Uani . U . . 1 .
C61 C 0.4980(13) -0.2096(8) 0.0663(7) 0.0516 0.5000 Uani . U . . 1 .
C62 C 0.1216(12) -0.1466(10) 0.1347(8) 0.0571 0.5000 Uani . U . . 1 .
C63 C 0.2160(15) -0.2864(8) 0.1690(8) 0.0616 0.5000 Uani . U . . 1 .
C64 C 0.3425(14) 0.3042(12) 0.3775(11) 0.0392 0.5000 Uani . U . . 2 .
C65 C 0.2430(15) 0.4608(11) 0.3353(8) 0.0566 0.5000 Uani . U . . 2 .
C66 C 0.2708(15) 0.4705(11) 0.4163(9) 0.0548 0.5000 Uani . U . . 2 .
C67 C 0.3148(16) 0.3953(11) 0.4364(9) 0.0557 0.5000 Uani . U . . 2 .
C68 C 0.3394(11) 0.1156(9) 0.0926(7) 0.0487 0.5000 Uani . U . . 1 .
C69 C 0.2551(14) 0.1646(11) 0.0585(8) 0.0624 0.5000 Uani . U . . 1 .
C70 C 0.4517(18) 0.2731(11) 0.1805(9) 0.0641 0.5000 Uani . U . . 1 .
C71 C 0.2730(17) 0.2681(12) 0.0858(9) 0.0739 0.5000 Uani . U . . 1 .
C72 C 0.365(4) 0.320(3) 0.141(2) 0.0745 0.5000 Uani . U . . 1 .
C73 C 0.6821(12) 0.1050(8) 0.1523(7) 0.0431 0.5000 Uani . U . . 1 .
C74 C 0.6777(13) 0.1470(10) 0.0950(7) 0.0569 0.5000 Uani . U . . 1 .
C75 C 0.7865(13) 0.0679(12) 0.1791(10) 0.0556 0.5000 Uani . U . . 1 .
C76 C 0.8850(14) 0.1101(12) 0.0893(9) 0.0733 0.5000 Uani . U . . 1 .
C77 C 0.7837(15) 0.1512(13) 0.0619(9) 0.0735 0.5000 Uani . U . . 1 .
C410 C 0.360(2) -0.1772(12) 0.1437(14) 0.0632 0.5000 Uani . U . . 2 .
C420 C 0.4464(16) -0.0924(10) 0.1780(7) 0.0563 0.5000 Uani . U . . 2 .
C540 C 0.2519(15) -0.0498(10) 0.4147(9) 0.0524 0.5000 Uani . U . . 1 .
C550 C 0.3058(15) 0.0462(11) 0.4340(9) 0.0407 0.5000 Uani . U . . 1 .
C780 C 0.897(3) 0.080(3) 0.151(3) 0.0806 0.5000 Uani . U . . 1 .
H321 H 0.1426 0.2262 0.1461 0.0730 0.5000 Uiso R . . . 2 .
H322 H 0.0632 0.3171 0.1593 0.0730 0.5000 Uiso R . . . 2 .
H323 H 0.1196 0.2736 0.0817 0.0730 0.5000 Uiso R . . . 2 .
H331 H 0.2958 0.5063 0.2002 0.0744 0.5000 Uiso R . . . 2 .
H332 H 0.1571 0.4885 0.1925 0.0744 0.5000 Uiso R . . . 2 .
H333 H 0.2134 0.4450 0.1149 0.0744 0.5000 Uiso R . . . 2 .
H121 H 0.6383 0.2579 0.5238 0.0622 1.0000 Uiso R . . . . .
H131 H 0.6790 0.3210 0.6664 0.0816 1.0000 Uiso R . . . . .
H141 H 0.5238 0.3727 0.7376 0.0753 1.0000 Uiso R . . . . .
H151 H 0.3182 0.3342 0.6642 0.0793 1.0000 Uiso R . . . . .
H161 H 0.2808 0.2670 0.5221 0.0624 1.0000 Uiso R . . . . .
H181 H 0.7923 0.1845 0.2171 0.0752 0.5000 Uiso R . . . 2 .
H191 H 0.9536 0.1066 0.1600 0.0971 0.5000 Uiso R . . . 2 .
H201 H 0.9536 -0.0335 0.0666 0.0948 0.5000 Uiso R . . . 2 .
H211 H 0.7771 -0.1497 0.0205 0.0877 0.5000 Uiso R . . . 2 .
H221 H 0.6157 -0.1006 0.0831 0.0742 0.5000 Uiso R . . . 2 .
H241 H 0.2182 0.1579 0.2655 0.0490 0.5000 Uiso R . . . 1 .
H251 H 0.1063 0.2680 0.2148 0.0675 0.5000 Uiso R . . . 1 .
H261 H 0.1365 0.4409 0.2871 0.0713 0.5000 Uiso R . . . 1 .
H271 H 0.2863 0.5117 0.4058 0.0665 0.5000 Uiso R . . . 1 .
H281 H 0.4006 0.4022 0.4582 0.0697 0.5000 Uiso R . . . 1 .
H441 H 0.2112 0.1077 0.2627 0.0535 0.5000 Uiso R . . . 2 .
H451 H 0.0967 -0.0509 0.2140 0.0643 0.5000 Uiso R . . . 2 .
H461 H 0.1273 -0.1529 0.2889 0.0724 0.5000 Uiso R . . . 2 .
H471 H 0.2665 -0.0964 0.4084 0.0790 0.5000 Uiso R . . . 2 .
H481 H 0.3859 0.0506 0.4574 0.0682 0.5000 Uiso R . . . 2 .
H381 H 0.3229 0.0305 0.0713 0.0613 0.5000 Uiso R . . . 2 .
H391 H 0.1837 -0.1133 0.0172 0.0662 0.5000 Uiso R . . . 2 .
H401 H 0.2074 -0.2388 0.0610 0.0760 0.5000 Uiso R . . . 2 .
H4101 H 0.3682 -0.2308 0.1621 0.0757 0.5000 Uiso R . . . 2 .
H4201 H 0.5136 -0.0878 0.2200 0.0679 0.5000 Uiso R . . . 2 .
H21 H 0.8458 0.4958 0.3906 0.1509 1.0000 Uiso R . . . . .
H31 H 1.0229 0.4353 0.4090 0.1790 1.0000 Uiso R . . . . .
H41 H 1.0327 0.2719 0.4057 0.1540 1.0000 Uiso R . . . . .
H71 H 1.0285 0.1105 0.4106 0.1261 1.0000 Uiso R . . . . .
H81 H 0.9918 -0.0572 0.3995 0.1368 1.0000 Uiso R . . . . .
H91 H 0.8061 -0.1255 0.3882 0.1169 1.0000 Uiso R . . . . .
H551 H 0.3804 0.3719 0.0710 0.0612 0.5000 Uiso R . . . 2 .
H511 H 0.5440 0.2874 0.0296 0.0664 0.5000 Uiso R . . . 2 .
H541 H 0.6081 0.1593 0.0719 0.0616 0.5000 Uiso R . . . 2 .
H591 H 0.6006 -0.0919 0.0675 0.0574 0.5000 Uiso R . . . 1 .
H611 H 0.5379 -0.2626 0.0320 0.0620 0.5000 Uiso R . . . 1 .
H581 H 0.3636 -0.3014 0.0738 0.0597 0.5000 Uiso R . . . 1 .
H531 H 0.1927 -0.1900 0.3236 0.0582 0.5000 Uiso R . . . 1 .
H5401 H 0.2326 -0.0658 0.4576 0.0639 0.5000 Uiso R . . . 1 .
H5501 H 0.3229 0.0944 0.4895 0.0486 0.5000 Uiso R . . . 1 .
H621 H 0.1080 -0.1918 0.0783 0.0685 0.5000 Uiso R . . . 1 .
H622 H 0.0525 -0.1524 0.1564 0.0685 0.5000 Uiso R . . . 1 .
H623 H 0.1351 -0.0786 0.1398 0.0685 0.5000 Uiso R . . . 1 .
H631 H 0.2038 -0.3293 0.1121 0.0720 0.5000 Uiso R . . . 1 .
H632 H 0.2875 -0.3018 0.1975 0.0720 0.5000 Uiso R . . . 1 .
H633 H 0.1483 -0.2975 0.1900 0.0720 0.5000 Uiso R . . . 1 .
H671 H 0.3270 0.4036 0.4921 0.0663 0.5000 Uiso R . . . 2 .
H661 H 0.2589 0.5327 0.4588 0.0654 0.5000 Uiso R . . . 2 .
H651 H 0.2050 0.5133 0.3230 0.0680 0.5000 Uiso R . . . 2 .
H701 H 0.5171 0.3129 0.2234 0.0762 0.5000 Uiso R . . . 1 .
H721 H 0.3745 0.3916 0.1576 0.0895 0.5000 Uiso R . . . 1 .
H711 H 0.2162 0.3027 0.0627 0.0888 0.5000 Uiso R . . . 1 .
H691 H 0.1867 0.1273 0.0171 0.0745 0.5000 Uiso R . . . 1 .
H681 H 0.3280 0.0435 0.0733 0.0585 0.5000 Uiso R . . . 1 .
H741 H 0.6055 0.1729 0.0777 0.0681 0.5000 Uiso R . . . 1 .
H771 H 0.7843 0.1805 0.0231 0.0886 0.5000 Uiso R . . . 1 .
H761 H 0.9510 0.1018 0.0619 0.0884 0.5000 Uiso R . . . 1 .
H7801 H 0.9739 0.0688 0.1771 0.0958 0.5000 Uiso R . . . 1 .
H751 H 0.7873 0.0342 0.2150 0.0663 0.5000 Uiso R . . . 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08240(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 . 2.2545(15) yes
Cu1 . P2 . 2.2875(15) yes
Cu1 . N1 . 2.097(5) yes
Cu1 . N2 . 2.104(5) yes
P1 . C11 . 1.827(5) yes
P1 . C23 . 1.779(16) yes
P1 . C56 . 1.966(17) yes
P2 . C36 . 1.870(13) yes
P2 . C60 . 1.738(12) yes
P2 . C73 . 1.854(11) yes
P3 . F1 . 1.566(5) yes
P3 . F2 . 1.583(4) yes
P3 . F3 . 1.576(5) yes
P3 . F4 . 1.556(5) yes
P3 . F5 . 1.558(5) yes
P3 . F6 . 1.572(5) yes
Cl1 . C1 . 1.680(12) yes
Cl2 . C10 . 1.680(9) yes
O1 . C42 . 1.361(12) yes
O1 . C57 . 1.391(11) yes
O2 . C29 . 1.411(12) yes
O2 . C35 . 1.380(13) yes
N1 . C1 . 1.425(11) yes
N1 . C5 . 1.334(11) yes
N2 . C6 . 1.268(9) yes
N2 . C10 . 1.411(10) yes
C1 . C2 . 1.402(13) yes
C2 . C3 . 1.27(2) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.38(2) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.397(12) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.533(13) yes
C6 . C7 . 1.447(12) yes
C7 . C8 . 1.396(17) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.309(16) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.385(10) yes
C9 . H91 . 0.950 no
C11 . C12 . 1.382(8) yes
C11 . C16 . 1.381(8) yes
C12 . C13 . 1.380(9) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.366(10) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.420(11) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.367(9) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.389(5) yes
C17 . C22 . 1.391(5) yes
C18 . C19 . 1.40(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.18(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.391(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.333(19) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.34(2) yes
C23 . C28 . 1.381(18) yes
C24 . C25 . 1.427(15) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.346(19) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.38(2) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.435(19) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C29 . C30 . 1.369(15) yes
C29 . C64 . 1.44(2) yes
C30 . C31 . 1.500(16) yes
C30 . C65 . 1.387(16) yes
C31 . C32 . 1.519(19) yes
C31 . C33 . 1.515(15) yes
C31 . C34 . 1.54(3) 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 . 1.37(2) yes
C34 . C55 . 1.42(2) yes
C35 . C49 . 1.375(18) yes
C36 . C68 . 1.36(2) yes
C36 . C70 . 1.41(2) yes
C37 . C38 . 1.369(19) yes
C37 . C420 . 1.385(18) yes
C38 . C39 . 1.387(17) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.308(18) yes
C39 . H391 . 0.950 no
C40 . C410 . 1.35(3) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.36(2) yes
C41 . C50 . 1.52(2) yes
C41 . C58 . 1.455(19) yes
C42 . C60 . 1.410(18) yes
C43 . C44 . 1.43(2) yes
C43 . C48 . 1.405(18) yes
C44 . C45 . 1.402(17) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.39(2) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.34(2) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.33(2) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C49 . C54 . 1.383(16) yes
C50 . C52 . 1.532(15) yes
C50 . C62 . 1.492(19) yes
C50 . C63 . 1.550(14) yes
C51 . C54 . 1.377(17) yes
C51 . C55 . 1.355(18) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.391(16) yes
C52 . C57 . 1.410(13) yes
C53 . C540 . 1.388(18) yes
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
C56 . C57 . 1.42(2) yes
C56 . C550 . 1.31(2) yes
C58 . C61 . 1.409(18) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.390(16) yes
C59 . C61 . 1.392(16) yes
C59 . H591 . 0.950 no
C61 . H611 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . C67 . 1.40(2) yes
C65 . C66 . 1.392(18) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.340(19) yes
C66 . H661 . 0.950 no
C67 . H671 . 0.950 no
C68 . C69 . 1.383(18) yes
C68 . H681 . 0.950 no
C69 . C71 . 1.37(2) yes
C69 . H691 . 0.950 no
C70 . C72 . 1.43(3) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.28(5) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . C74 . 1.384(17) yes
C73 . C75 . 1.38(2) yes
C74 . C77 . 1.442(18) yes
C74 . H741 . 0.950 no
C75 . C780 . 1.45(3) yes
C75 . H751 . 0.950 no
C76 . C77 . 1.39(2) yes
C76 . C780 . 1.35(5) yes
C76 . H761 . 0.950 no
C77 . H771 . 0.950 no
C410 . C420 . 1.40(2) yes
C410 . H4101 . 0.950 no
C420 . H4201 . 0.950 no
C540 . C550 . 1.382(19) yes
C540 . H5401 . 0.950 no
C550 . H5501 . 0.950 no
C780 . H7801 . 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 . 114.73(6) yes
P1 . Cu1 . N1 . 123.37(16) yes
P2 . Cu1 . N1 . 106.70(15) yes
P1 . Cu1 . N2 . 122.08(15) yes
P2 . Cu1 . N2 . 106.99(15) yes
N1 . Cu1 . N2 . 76.7(3) yes
Cu1 . P1 . C11 . 116.55(19) yes
Cu1 . P1 . C23 . 115.6(6) yes
C11 . P1 . C23 . 107.5(4) yes
Cu1 . P1 . C56 . 111.6(6) yes
C11 . P1 . C56 . 98.2(6) yes
C23 . P1 . C56 . 105.4(8) yes
Cu1 . P2 . C36 . 114.0(4) yes
Cu1 . P2 . C60 . 116.7(4) yes
C36 . P2 . C60 . 104.4(6) yes
Cu1 . P2 . C73 . 114.4(4) yes
C36 . P2 . C73 . 101.9(5) yes
C60 . P2 . C73 . 103.8(6) yes
F1 . P3 . F2 . 89.4(3) yes
F1 . P3 . F3 . 90.5(3) yes
F2 . P3 . F3 . 179.5(3) yes
F1 . P3 . F4 . 92.4(4) yes
F2 . P3 . F4 . 92.3(3) yes
F3 . P3 . F4 . 87.2(3) yes
F1 . P3 . F5 . 177.7(4) yes
F2 . P3 . F5 . 91.9(3) yes
F3 . P3 . F5 . 88.3(3) yes
F4 . P3 . F5 . 89.5(4) yes
F1 . P3 . F6 . 87.3(4) yes
F2 . P3 . F6 . 88.6(3) yes
F3 . P3 . F6 . 91.9(3) yes
F4 . P3 . F6 . 179.1(4) yes
F5 . P3 . F6 . 90.7(4) yes
C42 . O1 . C57 . 117.9(7) yes
C29 . O2 . C35 . 112.9(7) yes
Cu1 . N1 . C1 . 123.3(6) yes
Cu1 . N1 . C5 . 115.5(6) yes
C1 . N1 . C5 . 119.7(7) yes
Cu1 . N2 . C6 . 116.3(6) yes
Cu1 . N2 . C10 . 124.2(5) yes
C6 . N2 . C10 . 118.4(7) yes
N1 . C1 . Cl1 . 117.3(6) yes
N1 . C1 . C2 . 118.1(11) yes
Cl1 . C1 . C2 . 124.4(9) yes
C1 . C2 . C3 . 122.2(13) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 118.8 no
C2 . C3 . C4 . 119.8(10) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 121.7(13) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . N1 . 118.3(11) yes
C4 . C5 . C6 . 128.7(10) yes
N1 . C5 . C6 . 112.9(6) yes
C5 . C6 . N2 . 115.8(7) yes
C5 . C6 . C7 . 120.0(8) yes
N2 . C6 . C7 . 124.1(10) yes
C6 . C7 . C8 . 113.6(9) yes
C6 . C7 . H71 . 123.3 no
C8 . C7 . H71 . 123.0 no
C7 . C8 . C9 . 124.6(9) yes
C7 . C8 . H81 . 117.9 no
C9 . C8 . H81 . 117.6 no
C8 . C9 . C10 . 118.0(11) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 121.0 no
N2 . C10 . C9 . 121.1(9) yes
N2 . C10 . Cl2 . 117.8(5) yes
C9 . C10 . Cl2 . 121.1(8) yes
P1 . C11 . C12 . 118.8(4) yes
P1 . C11 . C16 . 122.5(4) yes
C12 . C11 . C16 . 118.7(5) yes
C11 . C12 . C13 . 120.3(6) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.6(7) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.9(6) yes
C13 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 118.0(6) yes
C14 . C15 . H151 . 121.0 no
C16 . C15 . H151 . 121.0 no
C11 . C16 . C15 . 122.4(6) yes
C11 . C16 . H161 . 118.8 no
C15 . C16 . H161 . 118.8 no
P2 . C17 . C18 . 115.1(9) yes
P2 . C17 . C22 . 124.2(10) yes
C18 . C17 . C22 . 120.7(13) yes
C17 . C18 . C19 . 109.1(19) yes
C17 . C18 . H181 . 125.9 no
C19 . C18 . H181 . 124.9 no
C18 . C19 . C20 . 134(3) yes
C18 . C19 . H191 . 113.3 no
C20 . C19 . H191 . 112.7 no
C19 . C20 . C21 . 116.6(18) yes
C19 . C20 . H201 . 121.5 no
C21 . C20 . H201 . 121.8 no
C20 . C21 . C22 . 118.6(12) yes
C20 . C21 . H211 . 120.8 no
C22 . C21 . H211 . 120.7 no
C17 . C22 . C21 . 120.9(14) yes
C17 . C22 . H221 . 119.7 no
C21 . C22 . H221 . 119.5 no
P1 . C23 . C24 . 123.3(9) yes
P1 . C23 . C28 . 113.4(13) yes
C24 . C23 . C28 . 123.2(14) yes
C23 . C24 . C25 . 118.7(11) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 120.5(12) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 120.5(12) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 120.2(12) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C23 . 116.9(14) yes
C27 . C28 . H281 . 121.6 no
C23 . C28 . H281 . 121.5 no
O2 . C29 . C30 . 117.3(9) yes
O2 . C29 . C64 . 115.9(10) yes
C30 . C29 . C64 . 126.8(11) yes
C29 . C30 . C31 . 122.0(9) yes
C29 . C30 . C65 . 115.1(10) yes
C31 . C30 . C65 . 122.9(10) yes
C30 . C31 . C32 . 108.7(10) yes
C30 . C31 . C33 . 114.6(9) yes
C32 . C31 . C33 . 109.0(11) yes
C30 . C31 . C34 . 102.9(14) yes
C32 . C31 . C34 . 108.7(14) yes
C33 . C31 . C34 . 112.6(12) yes
C31 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.4 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 109.5 no
C31 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . C35 . 118.1(18) yes
C31 . C34 . C55 . 126.2(15) yes
C35 . C34 . C55 . 115.2(18) yes
O2 . C35 . C34 . 120.5(14) yes
O2 . C35 . C49 . 115.6(10) yes
C34 . C35 . C49 . 123.8(14) yes
P2 . C36 . C68 . 122.2(10) yes
P2 . C36 . C70 . 120.5(12) yes
C68 . C36 . C70 . 117.3(13) yes
P2 . C37 . C38 . 122.2(9) yes
P2 . C37 . C420 . 118.2(11) yes
C38 . C37 . C420 . 119.5(12) yes
C37 . C38 . C39 . 118.7(11) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 120.7 no
C38 . C39 . C40 . 121.7(14) yes
C38 . C39 . H391 . 119.1 no
C40 . C39 . H391 . 119.2 no
C39 . C40 . C410 . 121.8(14) yes
C39 . C40 . H401 . 119.1 no
C410 . C40 . H401 . 119.1 no
C42 . C41 . C50 . 121.7(14) yes
C42 . C41 . C58 . 116.1(15) yes
C50 . C41 . C58 . 122.2(13) yes
C41 . C42 . O1 . 117.1(12) yes
C41 . C42 . C60 . 125.2(12) yes
O1 . C42 . C60 . 117.6(9) yes
P1 . C43 . C44 . 123.6(8) yes
P1 . C43 . C48 . 118.5(13) yes
C44 . C43 . C48 . 117.4(13) yes
C43 . C44 . C45 . 119.2(10) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.5 no
C44 . C45 . C46 . 120.2(12) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 118.5(12) yes
C45 . C46 . H461 . 120.6 no
C47 . C46 . H461 . 121.0 no
C46 . C47 . C48 . 124.7(15) yes
C46 . C47 . H471 . 117.5 no
C48 . C47 . H471 . 117.8 no
C43 . C48 . C47 . 119.9(16) yes
C43 . C48 . H481 . 120.0 no
C47 . C48 . H481 . 120.0 no
P2 . C49 . C35 . 117.5(9) yes
P2 . C49 . C54 . 123.5(10) yes
C35 . C49 . C54 . 118.6(11) yes
C41 . C50 . C52 . 105.5(12) yes
C41 . C50 . C62 . 107.5(11) yes
C52 . C50 . C62 . 108.4(10) yes
C41 . C50 . C63 . 111.0(11) yes
C52 . C50 . C63 . 112.6(9) yes
C62 . C50 . C63 . 111.4(11) yes
C54 . C51 . C55 . 120.3(11) yes
C54 . C51 . H511 . 119.9 no
C55 . C51 . H511 . 119.8 no
C50 . C52 . C53 . 125.2(9) yes
C50 . C52 . C57 . 118.0(9) yes
C53 . C52 . C57 . 116.4(10) yes
C52 . C53 . C540 . 119.3(11) yes
C52 . C53 . H531 . 120.4 no
C540 . C53 . H531 . 120.2 no
C49 . C54 . C51 . 119.9(12) yes
C49 . C54 . H541 . 120.0 no
C51 . C54 . H541 . 120.1 no
C34 . C55 . C51 . 122.0(13) yes
C34 . C55 . H551 . 118.9 no
C51 . C55 . H551 . 119.1 no
P1 . C56 . C57 . 115.4(12) yes
P1 . C56 . C550 . 125.4(13) yes
C57 . C56 . C550 . 118.7(13) yes
C56 . C57 . C52 . 122.3(11) yes
C56 . C57 . O1 . 119.4(10) yes
C52 . C57 . O1 . 118.1(9) yes
C41 . C58 . C61 . 120.6(12) yes
C41 . C58 . H581 . 119.6 no
C61 . C58 . H581 . 119.8 no
C60 . C59 . C61 . 122.4(11) yes
C60 . C59 . H591 . 118.8 no
C61 . C59 . H591 . 118.8 no
C42 . C60 . C59 . 116.5(11) yes
C42 . C60 . P2 . 115.5(9) yes
C59 . C60 . P2 . 127.9(11) yes
C58 . C61 . C59 . 118.8(10) yes
C58 . C61 . H611 . 120.6 no
C59 . C61 . H611 . 120.7 no
C50 . C62 . H621 . 109.5 no
C50 . C62 . H622 . 109.3 no
H621 . C62 . H622 . 109.5 no
C50 . C62 . H623 . 109.6 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C50 . C63 . H631 . 109.5 no
C50 . C63 . H632 . 109.4 no
H631 . C63 . H632 . 109.5 no
C50 . C63 . H633 . 109.5 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
P1 . C64 . C29 . 118.8(13) yes
P1 . C64 . C67 . 127.4(12) yes
C29 . C64 . C67 . 113.0(12) yes
C30 . C65 . C66 . 120.7(12) yes
C30 . C65 . H651 . 119.7 no
C66 . C65 . H651 . 119.6 no
C65 . C66 . C67 . 122.1(13) yes
C65 . C66 . H661 . 119.0 no
C67 . C66 . H661 . 118.9 no
C64 . C67 . C66 . 121.9(13) yes
C64 . C67 . H671 . 119.0 no
C66 . C67 . H671 . 119.0 no
C36 . C68 . C69 . 122.9(12) yes
C36 . C68 . H681 . 118.6 no
C69 . C68 . H681 . 118.5 no
C68 . C69 . C71 . 118.1(15) yes
C68 . C69 . H691 . 121.0 no
C71 . C69 . H691 . 120.9 no
C36 . C70 . C72 . 118(2) yes
C36 . C70 . H701 . 121.3 no
C72 . C70 . H701 . 120.9 no
C69 . C71 . C72 . 121.9(16) yes
C69 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 119.0 no
C70 . C72 . C71 . 122(3) yes
C70 . C72 . H721 . 119.2 no
C71 . C72 . H721 . 118.9 no
P2 . C73 . C74 . 121.8(10) yes
P2 . C73 . C75 . 116.9(10) yes
C74 . C73 . C75 . 121.3(13) yes
C73 . C74 . C77 . 119.5(14) yes
C73 . C74 . H741 . 120.4 no
C77 . C74 . H741 . 120.1 no
C73 . C75 . C780 . 120(2) yes
C73 . C75 . H751 . 121.1 no
C780 . C75 . H751 . 119.2 no
C77 . C76 . C780 . 125.1(19) yes
C77 . C76 . H761 . 118.0 no
C780 . C76 . H761 . 116.9 no
C74 . C77 . C76 . 116.6(14) yes
C74 . C77 . H771 . 121.7 no
C76 . C77 . H771 . 121.7 no
C40 . C410 . C420 . 118.9(18) yes
C40 . C410 . H4101 . 120.5 no
C420 . C410 . H4101 . 120.5 no
C410 . C420 . C37 . 119.4(18) yes
C410 . C420 . H4201 . 120.3 no
C37 . C420 . H4201 . 120.3 no
C53 . C540 . C550 . 121.9(13) yes
C53 . C540 . H5401 . 119.2 no
C550 . C540 . H5401 . 118.9 no
C540 . C550 . C56 . 121.1(13) yes
C540 . C550 . H5501 . 119.5 no
C56 . C550 . H5501 . 119.4 no
C75 . C780 . C76 . 116(3) yes
C75 . C780 . H7801 . 122.2 no
C76 . C780 . H7801 . 121.4 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 0 2 x .
0 -2 2 x .
0 -2 1 x .
-1 0 3 x .
-1 -1 3 x .
0 -1 1 x .
0 1 0 x .
0 -1 2 x .
0 1 1 x .
1 0 2 x .
0 0 2 x .
1 0 1 x .
0 2 0 x .
-1 0 4 x .
0 -2 3 x .
-1 1 2 x .
0 2 1 x .
-5 3 4 x .
0 -6 6 x .
3 5 2 x .
-1 6 0 x .
-2 -12 7 x .
-3 -7 7 x .
3 -1 2 x .
-6 -1 1 x .
-1 -3 1 x .
1 -7 7 x .
4 3 0 x .
3 1 0 x .
2 3 0 x .
-5 3 5 x .
-5 7 2 x .
6 -3 1 x .
1 -2 1 x .
-2 -7 1 x .
2 -8 1 x .
-6 -8 8 x .
0 2 2 x .
-3 -5 2 x .
2 -1 3 x .
-2 -8 8 x .
0 -6 7 x .
1 5 1 x .
-1 -1 2 x .
1 1 1 x .
1 -1 2 x .
1 0 3 x .
0 3 1 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_SK179_123K
_database_code_depnum_ccdc_archive 'CCDC 1583875'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2017-11-03
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK179_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;


# start Validation Reply Form

_vrf_PLAT413_SK179_123K          
;
PROBLEM: Short Inter XH3 .. XHn     H302   ..  H512    ..       1.78 Ang.  
RESPONSE: all the H-atoms are geometrically placed moreover, these also 
belong to disordered solvent molecules.
;

_vrf_PLAT097_SK179_123K          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 5.90 eA-3
RESPONSE: no other peaks more intense than a H atom were found in the solvent
region map.
There is an intense Q-peak in the difference map, close to the bipy ring: this
is probably caused by a partially occupied Br atom that belongs to a possible
second orientation of the bipy ligand. That Q-atom refines as Br atoms with an 
occupancy of 0.2. An attempt to model the entire Br-bipy ligand in this second
orientation has been attempted but it failed due to the overlap with the
existing Br-bipy and the moderate electron density that the disordered C atoms
have.
;

_vrf_DIFMX02_SK179_123K          
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RESPONSE: There is an intense Q-peak in the difference map, close to the bipy
ring: this is probably caused by a partially occupied Br atom that belongs to a
possible second orientation of the bipy ligand. That Q-atom refines as Br atoms
with an occupancy of 0.2. An attempt to model the entire Br-bipy ligand in this
second orientation has been attempted but it failed due to the overlap with the
existing Br-bipy and the moderate electron density that the disordered C atoms
have.
;
#end of refcif 
_cell_length_a                   11.0101(5)
_cell_length_b                   15.0994(7)
_cell_length_c                   18.1016(9)
_cell_angle_alpha                108.840(3)
_cell_angle_beta                 98.138(3)
_cell_angle_gamma                109.910(3)
_cell_volume                     2568.6(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'
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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C49 H39 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.32 Fooo =   1036.00 Mu =     28.79 M =   1022.22
# Found Formula = C51.80 H46 Br1 Cu1 F6 N2 O1.70 P3 
# Dc =      1.39 FOOO =   1094.80 Mu =     29.16 M =   1074.11

_chemical_formula_sum            'C51.80 H46 Br1 Cu1 F6 N2 O1.70 P3'
_chemical_formula_moiety         '[Cu(Br-bipy)(Me2-Xanphos)][PF6] 0.7Et2O'
_chemical_formula_weight         1074.11


_cell_measurement_reflns_used    9957
_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          0.110
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.160

_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1094.800
_exptl_absorpt_coefficient_mu    2.916

# Sheldrick geometric approximatio 1.00 0.73 
_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  0.73
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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            32455
_reflns_number_total             9339
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9339 
# Theoretical number of reflections is about 19591 


_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         70.278
_diffrn_measured_fraction_theta_max 0.953

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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              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         -1.91
_refine_diff_density_max         5.90


# 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         9279
_refine_ls_number_restraints     648
_refine_ls_number_parameters     596
_oxford_refine_ls_R_factor_ref   0.1121
_refine_ls_wR_factor_ref         0.2626
_refine_ls_goodness_of_fit_ref   1.0223
_refine_ls_shift/su_max          0.0014944
_refine_ls_shift/su_mean         0.0000388


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9279
_refine_ls_R_factor_all          0.1121
_refine_ls_wR_factor_all         0.2626

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8428
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_gt          0.2611

# 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    mixed #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: 
 7.07 9.41 2.71 
;

# 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 0.7256(7) 0.4996(5) 0.1394(4) 0.0377 1.0000 Uani . U . . . .
C2 C 0.6342(9) 0.5405(6) 0.1247(5) 0.0481 1.0000 Uani . U . . . .
C3 C 0.5013(9) 0.4752(7) 0.1015(6) 0.0591 1.0000 Uani . U . . . .
C4 C 0.4606(8) 0.3719(6) 0.0932(5) 0.0472 1.0000 Uani . U . . . .
C5 C 0.5594(7) 0.3375(6) 0.1086(4) 0.0354 1.0000 Uani . U . . . .
C11 C 0.9163(6) 0.2421(4) -0.0074(3) 0.0228 1.0000 Uani . U . . . .
C12 C 0.7828(6) 0.2130(4) -0.0490(4) 0.0253 1.0000 Uani . U . . . .
C13 C 0.7352(6) 0.1582(5) -0.1309(4) 0.0319 1.0000 Uani . U . . . .
C14 C 0.8208(6) 0.1309(5) -0.1752(4) 0.0313 1.0000 Uani . U . . . .
C15 C 0.9541(6) 0.1589(5) -0.1347(4) 0.0293 1.0000 Uani . U . . . .
C16 C 1.0008(6) 0.2137(5) -0.0520(4) 0.0273 1.0000 Uani . U . . . .
C17 C 1.0576(6) 0.2427(4) 0.1363(3) 0.0226 1.0000 Uani . U . . . .
C18 C 0.9824(6) 0.1365(5) 0.1090(4) 0.0303 1.0000 Uani . U . . . .
C19 C 1.0352(7) 0.0786(5) 0.1376(5) 0.0375 1.0000 Uani . U . . . .
C20 C 1.1594(8) 0.1230(6) 0.1917(5) 0.0415 1.0000 Uani . U . . . .
C21 C 1.2364(8) 0.2286(5) 0.2190(4) 0.0394 1.0000 Uani . U . . . .
C22 C 1.1836(6) 0.2878(5) 0.1901(4) 0.0307 1.0000 Uani . U . . . .
C23 C 1.1093(6) 0.4350(4) 0.1160(4) 0.0250 1.0000 Uani . U . . . .
C24 C 1.1417(6) 0.4628(5) 0.0511(4) 0.0296 1.0000 Uani . U . . . .
C25 C 1.2339(7) 0.5612(5) 0.0682(4) 0.0316 1.0000 Uani . U . . . .
C26 C 1.2985(7) 0.6333(5) 0.1483(4) 0.0340 1.0000 Uani . U . . . .
C27 C 1.2687(6) 0.6081(5) 0.2127(4) 0.0314 1.0000 Uani . U . . . .
C28 C 1.1738(6) 0.5106(4) 0.1950(4) 0.0271 1.0000 Uani . U . . . .
C29 C 1.3346(7) 0.6809(5) 0.3031(4) 0.0330 1.0000 Uani . U . . . .
C30 C 1.4017(8) 0.7932(5) 0.3152(4) 0.0430 1.0000 Uani . U . . . .
C31 C 1.4400(7) 0.6474(6) 0.3387(4) 0.0397 1.0000 Uani . U . . . .
C32 C 1.2224(7) 0.6629(5) 0.3444(4) 0.0304 1.0000 Uani . U . . . .
C33 C 1.2067(7) 0.7377(5) 0.4055(4) 0.0338 1.0000 Uani . U . . . .
C34 C 1.1009(8) 0.7136(5) 0.4396(4) 0.0385 1.0000 Uani . U . . . .
C35 C 1.0099(7) 0.6128(5) 0.4133(4) 0.0342 1.0000 Uani . U . . . .
C36 C 1.0189(6) 0.5332(5) 0.3506(4) 0.0272 1.0000 Uani . U . . . .
C37 C 1.1273(6) 0.5615(5) 0.3186(4) 0.0262 1.0000 Uani . U . . . .
C38 C 0.9789(6) 0.3318(5) 0.3414(4) 0.0260 1.0000 Uani . U . . . .
C39 C 1.1021(6) 0.3812(5) 0.4017(4) 0.0301 1.0000 Uani . U . . . .
C40 C 1.1581(7) 0.3238(6) 0.4289(4) 0.0364 1.0000 Uani . U . . . .
C41 C 1.0948(9) 0.2189(6) 0.3986(5) 0.0453 1.0000 Uani . U . . . .
C42 C 0.9741(9) 0.1713(6) 0.3358(5) 0.0503 1.0000 Uani . U . . . .
C43 C 0.9149(8) 0.2239(5) 0.3100(4) 0.0395 1.0000 Uani . U . . . .
C44 C 0.7636(6) 0.4006(5) 0.3546(4) 0.0291 1.0000 Uani . U . . . .
C45 C 0.6765(8) 0.4412(6) 0.3332(4) 0.0422 1.0000 Uani . U . . . .
C46 C 0.5711(8) 0.4385(7) 0.3684(5) 0.0487 1.0000 Uani . U . . . .
C47 C 0.5563(7) 0.3999(6) 0.4268(5) 0.0490 1.0000 Uani . U . . . .
C48 C 0.6449(8) 0.3623(6) 0.4502(5) 0.0453 1.0000 Uani . U . . . .
C49 C 0.7495(7) 0.3619(5) 0.4148(4) 0.0349 1.0000 Uani . U . . . .
Br1 Br 0.91133(8) 0.58568(5) 0.17379(5) 0.0418 1.0000 Uani . U . . . .
N1 N 0.6951(6) 0.4042(4) 0.1328(3) 0.0317 1.0000 Uani . U . . . .
Cu1 Cu 0.81952(8) 0.33715(6) 0.16578(5) 0.0224 1.0000 Uani . U . . . .
P1 P 0.97381(14) 0.31493(10) 0.10188(9) 0.0220 1.0000 Uani . U . . . .
O1 O 1.1359(4) 0.4840(3) 0.2569(2) 0.0255 1.0000 Uani . U . . . .
P2 P 0.89584(15) 0.40031(11) 0.30294(9) 0.0248 1.0000 Uani . U . . . .
P3 P 0.32751(16) 0.14495(13) -0.15368(12) 0.0354 1.0000 Uani . U . . . .
F5 F 0.3813(5) 0.0761(4) -0.2158(3) 0.0539 1.0000 Uani . U . . . .
F4 F 0.4729(4) 0.2003(4) -0.0885(3) 0.0479 1.0000 Uani . U . . . .
F6 F 0.1829(4) 0.0916(4) -0.2180(3) 0.0522 1.0000 Uani . U . . . .
F1 F 0.2757(4) 0.2153(4) -0.0914(3) 0.0598 1.0000 Uani . U . . . .
F2 F 0.2815(5) 0.0614(4) -0.1168(4) 0.0659 1.0000 Uani . U . . . .
F3 F 0.3743(5) 0.2304(4) -0.1912(3) 0.0565 1.0000 Uani . U . . . .
N2 N 0.6391(3) 0.2112(3) 0.1237(2) 0.0351 1.0000 Uani G U . . . .
C10 C 0.6178(3) 0.1135(3) 0.1200(3) 0.0326 1.0000 Uani G U . . . .
C9 C 0.4873(4) 0.0384(2) 0.0960(3) 0.0409 1.0000 Uani G U . . . .
C8 C 0.3781(3) 0.0611(3) 0.0756(3) 0.0470 1.0000 Uani G U . . . .
C7 C 0.3994(3) 0.1588(3) 0.0793(3) 0.0429 1.0000 Uani G U . . . .
C6 C 0.5299(4) 0.2339(3) 0.1033(3) 0.0347 1.0000 Uani G U . . . .
C52 C -0.171(5) -0.205(4) 0.371(3) 0.107(6) 0.3000 Uiso D U . . 2 .
C53 C 0.164(4) -0.009(4) 0.478(2) 0.108(6) 0.3000 Uiso D U . . 2 .
O14 O 0.030(3) -0.089(3) 0.455(2) 0.108(6) 0.3000 Uiso D U . . 2 .
C54 C 0.229(5) 0.029(4) 0.568(2) 0.108(6) 0.3000 Uiso D U . . 2 .
C55 C -0.043(4) -0.126(4) 0.370(2) 0.107(6) 0.3000 Uiso D U . . 2 .
C56 C 0.348(3) 0.073(3) 0.388(3) 0.122(5) 0.4000 Uiso D U . . 1 .
O3 O 0.475(2) 0.068(2) 0.4144(14) 0.122(5) 0.4000 Uiso D U . . 1 .
C50 C 0.545(3) 0.073(2) 0.353(2) 0.122(5) 0.4000 Uiso D U . . 1 .
C51 C 0.526(5) -0.034(3) 0.302(2) 0.124(6) 0.4000 Uiso D U . . 1 .
C57 C 0.238(3) -0.007(3) 0.401(3) 0.123(6) 0.4000 Uiso D U . . 1 .
H21 H 0.6622 0.6099 0.1307 0.0579 1.0000 Uiso R . . . . .
H31 H 0.4346 0.4995 0.0907 0.0716 1.0000 Uiso R . . . . .
H41 H 0.3678 0.3273 0.0772 0.0569 1.0000 Uiso R . . . . .
H121 H 0.7244 0.2320 -0.0197 0.0306 1.0000 Uiso R . . . . .
H131 H 0.6438 0.1380 -0.1582 0.0385 1.0000 Uiso R . . . . .
H141 H 0.7882 0.0936 -0.2326 0.0379 1.0000 Uiso R . . . . .
H151 H 1.0124 0.1402 -0.1643 0.0355 1.0000 Uiso R . . . . .
H161 H 1.0917 0.2326 -0.0247 0.0332 1.0000 Uiso R . . . . .
H181 H 0.8956 0.1045 0.0711 0.0365 1.0000 Uiso R . . . . .
H191 H 0.9837 0.0068 0.1190 0.0451 1.0000 Uiso R . . . . .
H201 H 1.1942 0.0823 0.2107 0.0502 1.0000 Uiso R . . . . .
H211 H 1.3230 0.2601 0.2569 0.0475 1.0000 Uiso R . . . . .
H221 H 1.2356 0.3594 0.2078 0.0370 1.0000 Uiso R . . . . .
H241 H 1.1006 0.4142 -0.0037 0.0359 1.0000 Uiso R . . . . .
H251 H 1.2534 0.5800 0.0246 0.0379 1.0000 Uiso R . . . . .
H261 H 1.3631 0.6997 0.1586 0.0409 1.0000 Uiso R . . . . .
H301 H 1.4408 0.8352 0.3716 0.0518 1.0000 Uiso R . . . . .
H302 H 1.4699 0.8014 0.2879 0.0518 1.0000 Uiso R . . . . .
H303 H 1.3363 0.8129 0.2934 0.0518 1.0000 Uiso R . . . . .
H311 H 1.4820 0.6913 0.3946 0.0480 1.0000 Uiso R . . . . .
H312 H 1.5062 0.6520 0.3100 0.0480 1.0000 Uiso R . . . . .
H313 H 1.3963 0.5786 0.3334 0.0480 1.0000 Uiso R . . . . .
H331 H 1.2694 0.8072 0.4246 0.0404 1.0000 Uiso R . . . . .
H341 H 1.0911 0.7664 0.4809 0.0463 1.0000 Uiso R . . . . .
H351 H 0.9394 0.5968 0.4381 0.0410 1.0000 Uiso R . . . . .
H391 H 1.1475 0.4540 0.4241 0.0363 1.0000 Uiso R . . . . .
H401 H 1.2422 0.3582 0.4696 0.0436 1.0000 Uiso R . . . . .
H411 H 1.1312 0.1800 0.4191 0.0543 1.0000 Uiso R . . . . .
H421 H 0.9324 0.0984 0.3107 0.0605 1.0000 Uiso R . . . . .
H431 H 0.8297 0.1885 0.2703 0.0475 1.0000 Uiso R . . . . .
H451 H 0.6880 0.4708 0.2942 0.0512 1.0000 Uiso R . . . . .
H461 H 0.5093 0.4643 0.3518 0.0585 1.0000 Uiso R . . . . .
H471 H 0.4850 0.3991 0.4510 0.0592 1.0000 Uiso R . . . . .
H481 H 0.6346 0.3355 0.4909 0.0549 1.0000 Uiso R . . . . .
H491 H 0.8108 0.3360 0.4317 0.0422 1.0000 Uiso R . . . . .
H101 H 0.6923 0.0980 0.1340 0.0391 1.0000 Uiso . . . . . .
H91 H 0.4727 -0.0283 0.0937 0.0494 1.0000 Uiso . . . . . .
H81 H 0.2889 0.0099 0.0593 0.0566 1.0000 Uiso . . . . . .
H71 H 0.3249 0.1743 0.0653 0.0517 1.0000 Uiso . . . . . .
H521 H -0.2324 -0.2385 0.3178 0.1304 0.3000 Uiso R . . . 2 .
H522 H -0.1517 -0.2541 0.3865 0.1304 0.3000 Uiso R . . . 2 .
H523 H -0.2087 -0.1711 0.4082 0.1304 0.3000 Uiso R . . . 2 .
H531 H 0.2167 -0.0374 0.4490 0.1307 0.3000 Uiso R . . . 2 .
H532 H 0.1597 0.0457 0.4647 0.1307 0.3000 Uiso R . . . 2 .
H541 H 0.3172 0.0809 0.5816 0.1308 0.3000 Uiso R . . . 2 .
H542 H 0.2336 -0.0255 0.5810 0.1308 0.3000 Uiso R . . . 2 .
H543 H 0.1766 0.0576 0.5967 0.1308 0.3000 Uiso R . . . 2 .
H551 H 0.0002 -0.1568 0.3350 0.1307 0.3000 Uiso R . . . 2 .
H552 H -0.0568 -0.0738 0.3567 0.1307 0.3000 Uiso R . . . 2 .
H561 H 0.3541 0.1388 0.4207 0.1472 0.4000 Uiso R . . . 1 .
H562 H 0.3318 0.0645 0.3326 0.1472 0.4000 Uiso R . . . 1 .
H501 H 0.6376 0.1149 0.3785 0.1478 0.4000 Uiso R . . . 1 .
H502 H 0.5089 0.1015 0.3202 0.1478 0.4000 Uiso R . . . 1 .
H511 H 0.5724 -0.0310 0.2621 0.1492 0.4000 Uiso R . . . 1 .
H512 H 0.5619 -0.0626 0.3352 0.1492 0.4000 Uiso R . . . 1 .
H513 H 0.4332 -0.0760 0.2769 0.1492 0.4000 Uiso R . . . 1 .
H571 H 0.1557 -0.0022 0.3837 0.1485 0.4000 Uiso R . . . 1 .
H572 H 0.2546 0.0017 0.4560 0.1485 0.4000 Uiso R . . . 1 .
H573 H 0.2323 -0.0726 0.3679 0.1485 0.4000 Uiso R . . . 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10192(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 . C2 . 1.386(10) yes
C1 . Br1 . 1.888(8) yes
C1 . N1 . 1.323(9) yes
C2 . C3 . 1.366(13) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.417(12) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.388(10) yes
C4 . H41 . 0.950 no
C5 . N1 . 1.394(9) yes
C5 . C6 . 1.452(8) yes
C11 . C12 . 1.397(8) yes
C11 . C16 . 1.401(8) yes
C11 . P1 . 1.814(6) yes
C12 . C13 . 1.360(9) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.402(9) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.394(9) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.371(9) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.404(8) yes
C17 . C22 . 1.372(9) yes
C17 . P1 . 1.841(6) yes
C18 . C19 . 1.386(9) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.361(11) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.398(10) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.407(9) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.421(8) yes
C23 . C28 . 1.399(9) yes
C23 . P1 . 1.824(6) yes
C24 . C25 . 1.385(9) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.398(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.385(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.384(9) yes
C27 . C29 . 1.541(9) yes
C28 . O1 . 1.379(7) yes
C29 . C30 . 1.527(9) yes
C29 . C31 . 1.554(9) yes
C29 . C32 . 1.523(9) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.382(9) yes
C32 . C37 . 1.403(9) yes
C33 . C34 . 1.389(10) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.381(10) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.405(9) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.396(9) yes
C36 . P2 . 1.818(6) yes
C37 . O1 . 1.375(7) yes
C38 . C39 . 1.398(9) yes
C38 . C43 . 1.407(9) yes
C38 . P2 . 1.822(6) yes
C39 . C40 . 1.389(9) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.369(11) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.403(12) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.334(11) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C44 . C45 . 1.377(9) yes
C44 . C49 . 1.396(9) yes
C44 . P2 . 1.839(6) yes
C45 . C46 . 1.396(11) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.367(12) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.366(12) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.396(10) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
N1 . Cu1 . 2.087(5) yes
Cu1 . P1 . 2.2428(15) yes
Cu1 . P2 . 2.2615(17) yes
Cu1 . N2 . 2.050(3) yes
P3 . F5 . 1.596(4) yes
P3 . F4 . 1.604(4) yes
P3 . F6 . 1.592(5) yes
P3 . F1 . 1.596(4) yes
P3 . F2 . 1.581(5) yes
P3 . F3 . 1.614(5) yes
N2 . C10 . 1.39076(7) yes
N2 . C6 . 1.39073(5) yes
C10 . C9 . 1.39073(8) yes
C10 . H101 . 0.950 no
C9 . C8 . 1.39073(5) yes
C9 . H91 . 0.950 no
C8 . C7 . 1.39078(7) yes
C8 . H81 . 0.950 no
C7 . C6 . 1.39073(8) yes
C7 . H71 . 0.950 no
C52 . C55 . 1.500(5) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . O14 . 1.449(5) yes
C53 . C54 . 1.499(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
O14 . C55 . 1.450(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . O3 . 1.447(5) yes
C56 . C57 . 1.500(5) yes
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
O3 . C50 . 1.448(5) yes
C50 . C51 . 1.501(5) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 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
C2 . C1 . Br1 . 118.6(6) yes
C2 . C1 . N1 . 125.8(7) yes
Br1 . C1 . N1 . 115.6(5) yes
C1 . C2 . C3 . 116.0(7) yes
C1 . C2 . H21 . 122.0 no
C3 . C2 . H21 . 122.0 no
C2 . C3 . C4 . 121.6(7) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 118.4(7) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . N1 . 120.2(7) yes
C4 . C5 . C6 . 123.3(6) yes
N1 . C5 . C6 . 116.5(5) yes
C12 . C11 . C16 . 118.5(5) yes
C12 . C11 . P1 . 119.1(4) yes
C16 . C11 . P1 . 122.4(5) yes
C11 . C12 . C13 . 121.1(5) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . C14 . 120.1(6) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 119.9 no
C13 . C14 . C15 . 119.6(6) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 119.8(6) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.2 no
C11 . C16 . C15 . 120.9(6) yes
C11 . C16 . H161 . 119.6 no
C15 . C16 . H161 . 119.5 no
C18 . C17 . C22 . 119.5(5) yes
C18 . C17 . P1 . 116.7(4) yes
C22 . C17 . P1 . 123.7(4) yes
C17 . C18 . C19 . 119.7(6) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.2 no
C18 . C19 . C20 . 121.1(6) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . C21 . 120.0(6) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 119.3(6) yes
C20 . C21 . H211 . 120.4 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C17 . 120.4(6) yes
C21 . C22 . H221 . 119.9 no
C17 . C22 . H221 . 119.7 no
C24 . C23 . C28 . 116.9(5) yes
C24 . C23 . P1 . 124.0(5) yes
C28 . C23 . P1 . 118.5(4) yes
C23 . C24 . C25 . 119.6(6) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 121.4(6) yes
C24 . C25 . H251 . 119.2 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C27 . 120.2(6) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 118.1(6) yes
C26 . C27 . C29 . 124.6(6) yes
C28 . C27 . C29 . 117.3(5) yes
C23 . C28 . C27 . 123.8(6) yes
C23 . C28 . O1 . 116.1(5) yes
C27 . C28 . O1 . 120.0(6) yes
C27 . C29 . C30 . 112.3(5) yes
C27 . C29 . C31 . 107.9(5) yes
C30 . C29 . C31 . 110.3(6) yes
C27 . C29 . C32 . 106.0(5) yes
C30 . C29 . C32 . 111.7(5) yes
C31 . C29 . C32 . 108.5(5) yes
C29 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C29 . C31 . H311 . 109.4 no
C29 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
C29 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C29 . C32 . C33 . 125.7(6) yes
C29 . C32 . C37 . 117.3(5) yes
C33 . C32 . C37 . 117.0(6) yes
C32 . C33 . C34 . 121.5(6) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 119.9(6) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 121.5(6) yes
C34 . C35 . H351 . 119.3 no
C36 . C35 . H351 . 119.2 no
C35 . C36 . C37 . 116.3(6) yes
C35 . C36 . P2 . 125.8(5) yes
C37 . C36 . P2 . 117.8(4) yes
C32 . C37 . C36 . 123.8(5) yes
C32 . C37 . O1 . 119.8(5) yes
C36 . C37 . O1 . 116.4(5) yes
C39 . C38 . C43 . 118.2(6) yes
C39 . C38 . P2 . 123.2(5) yes
C43 . C38 . P2 . 118.5(5) yes
C38 . C39 . C40 . 119.9(6) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.1 no
C39 . C40 . C41 . 121.6(7) yes
C39 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 119.3 no
C40 . C41 . C42 . 117.2(6) yes
C40 . C41 . H411 . 121.4 no
C42 . C41 . H411 . 121.4 no
C41 . C42 . C43 . 122.9(7) yes
C41 . C42 . H421 . 118.6 no
C43 . C42 . H421 . 118.5 no
C38 . C43 . C42 . 120.0(7) yes
C38 . C43 . H431 . 120.0 no
C42 . C43 . H431 . 120.0 no
C45 . C44 . C49 . 119.2(6) yes
C45 . C44 . P2 . 118.4(5) yes
C49 . C44 . P2 . 122.4(5) yes
C44 . C45 . C46 . 120.0(7) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 120.8(7) yes
C45 . C46 . H461 . 119.6 no
C47 . C46 . H461 . 119.6 no
C46 . C47 . C48 . 119.6(6) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 120.2 no
C47 . C48 . C49 . 120.9(7) yes
C47 . C48 . H481 . 119.5 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C44 . 119.4(7) yes
C48 . C49 . H491 . 120.3 no
C44 . C49 . H491 . 120.3 no
C5 . N1 . C1 . 118.1(5) yes
C5 . N1 . Cu1 . 111.6(4) yes
C1 . N1 . Cu1 . 129.9(5) yes
N1 . Cu1 . P1 . 122.06(15) yes
N1 . Cu1 . P2 . 109.64(15) yes
P1 . Cu1 . P2 . 113.90(6) yes
N1 . Cu1 . N2 . 81.7(2) yes
P1 . Cu1 . N2 . 114.63(12) yes
P2 . Cu1 . N2 . 110.69(13) yes
C17 . P1 . C23 . 105.5(3) yes
C17 . P1 . C11 . 101.5(2) yes
C23 . P1 . C11 . 104.1(3) yes
C17 . P1 . Cu1 . 112.94(17) yes
C23 . P1 . Cu1 . 113.64(18) yes
C11 . P1 . Cu1 . 117.71(19) yes
C28 . O1 . C37 . 114.2(4) yes
C44 . P2 . C38 . 105.0(3) yes
C44 . P2 . C36 . 103.3(3) yes
C38 . P2 . C36 . 103.8(3) yes
C44 . P2 . Cu1 . 113.9(2) yes
C38 . P2 . Cu1 . 114.7(2) yes
C36 . P2 . Cu1 . 114.83(19) yes
F5 . P3 . F4 . 89.9(2) yes
F5 . P3 . F6 . 90.8(3) yes
F4 . P3 . F6 . 179.1(3) yes
F5 . P3 . F1 . 179.1(3) yes
F4 . P3 . F1 . 89.5(2) yes
F6 . P3 . F1 . 89.7(2) yes
F5 . P3 . F2 . 90.8(3) yes
F4 . P3 . F2 . 90.3(3) yes
F6 . P3 . F2 . 90.2(3) yes
F1 . P3 . F2 . 89.9(3) yes
F5 . P3 . F3 . 89.4(3) yes
F4 . P3 . F3 . 89.7(3) yes
F6 . P3 . F3 . 89.8(3) yes
F1 . P3 . F3 . 89.9(3) yes
F2 . P3 . F3 . 179.8(3) yes
Cu1 . N2 . C10 . 127.2(2) yes
Cu1 . N2 . C6 . 112.6(2) yes
C10 . N2 . C6 . 120.000(3) yes
N2 . C10 . C9 . 120.002(3) yes
N2 . C10 . H101 . 120.0 no
C9 . C10 . H101 . 120.0 no
C10 . C9 . C8 . 119.998(4) yes
C10 . C9 . H91 . 120.0 no
C8 . C9 . H91 . 120.0 no
C9 . C8 . C7 . 120.001(4) yes
C9 . C8 . H81 . 120.0 no
C7 . C8 . H81 . 120.0 no
C8 . C7 . C6 . 120.000(3) yes
C8 . C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.0 no
C5 . C6 . N2 . 117.1(4) yes
C5 . C6 . C7 . 122.9(4) yes
N2 . C6 . C7 . 119.999(4) yes
C55 . C52 . H521 . 109.7 no
C55 . C52 . H522 . 110.2 no
H521 . C52 . H522 . 109.5 no
C55 . C52 . H523 . 108.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
O14 . C53 . C54 . 110(4) yes
O14 . C53 . H531 . 108.2 no
C54 . C53 . H531 . 108.9 no
O14 . C53 . H532 . 109.8 no
C54 . C53 . H532 . 110.3 no
H531 . C53 . H532 . 109.5 no
C53 . O14 . C55 . 114(3) yes
C53 . C54 . H541 . 109.3 no
C53 . C54 . H542 . 110.2 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 108.8 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C52 . C55 . O14 . 98(3) yes
C52 . C55 . H551 . 111.4 no
O14 . C55 . H551 . 111.4 no
C52 . C55 . H552 . 113.2 no
O14 . C55 . H552 . 112.9 no
H551 . C55 . H552 . 109.5 no
O3 . C56 . C57 . 109.3(7) yes
O3 . C56 . H561 . 108.4 no
C57 . C56 . H561 . 108.4 no
O3 . C56 . H562 . 109.5 no
C57 . C56 . H562 . 111.7 no
H561 . C56 . H562 . 109.5 no
C56 . O3 . C50 . 107.8(9) yes
O3 . C50 . C51 . 108.2(9) yes
O3 . C50 . H501 . 108.9 no
C51 . C50 . H501 . 109.4 no
O3 . C50 . H502 . 109.5 no
C51 . C50 . H502 . 111.4 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . H511 . 108.2 no
C50 . C51 . H512 . 111.1 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 109.1 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C56 . C57 . H571 . 108.4 no
C56 . C57 . H572 . 111.6 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 108.3 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 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
C22 . H221 . O1 . 121 0.95 2.48 3.072(18) yes
C52 . H523 . C54 2_556 131 0.95 2.14 2.854(18) yes
C57 . H531 . C54 . 134 1.13 2.02 2.915(18) yes
C54 . H543 . C52 2_556 131 0.95 2.14 2.854(18) yes
C54 . H543 . O14 2_556 130 0.95 2.59 3.287(18) yes
C54 . H543 . C55 2_556 163 0.95 2.11 3.033(18) yes
C51 . H512 . C54 2_656 142 0.95 2.48 3.280(18) yes
C57 . H571 . C55 . 121 0.95 2.26 2.866(18) yes
C53 . H572 . C56 . 139 1.10 2.05 2.973(18) yes
C57 . H572 . C54 . 159 0.95 2.01 2.915(18) 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 -3 2 x .
0 3 1 x .
1 -4 1 x .
1 3 2 x .
1 2 1 x .
-3 1 5 x .
1 -2 3 x .
-2 4 6 x .
-2 0 2 x .
1 3 1 x .
1 -4 2 x .
0 1 3 x .
3 -5 6 x .
-1 -7 2 x .
0 8 3 x .
5 0 6 x .
-2 8 0 x .
-4 5 2 x .
-4 9 0 x .
4 1 2 x .
-3 0 2 x .
2 -3 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_SK049_123K
_database_code_depnum_ccdc_archive 'CCDC 1535143'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_audit_creation_date             2014-11-05
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'sk049_123K_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Ke;;er'
_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;
#end of refcif 
_cell_length_a                   11.0059(7)
_cell_length_b                   17.6987(12)
_cell_length_c                   24.9169(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.131(3)
_cell_angle_gamma                90
_cell_volume                     4777.9(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C46 H34 Br2 Cl1 Cu1 F6 N2 O1 P3 
# Dc =      1.52 Fooo =   2288.00 Mu =     45.83 M =   1096.50
# Found Formula = C47 H36 Br2 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.59 FOOO =   2288.00 Mu =     51.13 M =   1145.98

_chemical_formula_sum            'C47 H36 Br2 Cl2 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C47 H36 Br2 Cl2 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1145.98


_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_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          0.120

_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    5.113

# Sheldrick geometric approximatio 0.66 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.74
_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            32116
_reflns_number_total             8296
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8296 
# Theoretical number of reflections is about 16874 


_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         66.573
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        66.570
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      214.31

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

_refine_diff_density_min         -2.31
_refine_diff_density_max         2.63


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     0
_refine_ls_number_parameters     577
_oxford_refine_ls_R_factor_ref   0.0663
_refine_ls_wR_factor_ref         0.1458
_refine_ls_goodness_of_fit_ref   0.9370
_refine_ls_shift/su_max          0.0008176
_refine_ls_shift/su_mean         0.0000224


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8296
_refine_ls_R_factor_all          0.0663
_refine_ls_wR_factor_all         0.1458

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6367
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_gt          0.1292

# 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: 
 7.68 11.4 5.37 1.39 
;

# 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 0.8527(5) 0.6301(3) 0.36689(18) 0.0270 1.0000 Uani . . . . . .
C2 C 0.7775(5) 0.5663(3) 0.36243(19) 0.0334 1.0000 Uani . . . . . .
C3 C 0.8109(6) 0.5015(3) 0.3372(2) 0.0459 1.0000 Uani . . . . . .
C4 C 0.9185(7) 0.5002(4) 0.3157(2) 0.0513 1.0000 Uani . . . . . .
C5 C 0.9924(6) 0.5638(4) 0.3193(2) 0.0477 1.0000 Uani . . . . . .
C6 C 0.9601(5) 0.6288(3) 0.3452(2) 0.0371 1.0000 Uani . . . . . .
C7 C 0.8888(4) 0.7904(3) 0.37953(18) 0.0251 1.0000 Uani . . . . . .
C8 C 0.9984(5) 0.8187(3) 0.4082(2) 0.0329 1.0000 Uani . . . . . .
C9 C 1.0574(5) 0.8777(3) 0.3866(2) 0.0395 1.0000 Uani . . . . . .
C10 C 1.0095(5) 0.9079(3) 0.3365(2) 0.0358 1.0000 Uani . . . . . .
C11 C 0.8988(5) 0.8810(3) 0.3078(2) 0.0331 1.0000 Uani . . . . . .
C12 C 0.8387(5) 0.8222(3) 0.32901(19) 0.0287 1.0000 Uani . . . . . .
C13 C 0.8809(4) 0.6939(3) 0.47337(18) 0.0233 1.0000 Uani . . . . . .
C14 C 0.9803(4) 0.6430(3) 0.48676(19) 0.0264 1.0000 Uani . . . . . .
C15 C 1.0294(5) 0.6276(3) 0.5408(2) 0.0306 1.0000 Uani . . . . . .
C16 C 0.9795(5) 0.6600(3) 0.5825(2) 0.0341 1.0000 Uani . . . . . .
C17 C 0.8811(5) 0.7096(3) 0.57067(19) 0.0313 1.0000 Uani . . . . . .
C18 C 0.8358(4) 0.7273(3) 0.51649(19) 0.0246 1.0000 Uani . . . . . .
C19 C 0.7624(4) 0.8524(3) 0.49907(18) 0.0223 1.0000 Uani . . . . . .
C20 C 0.8647(4) 0.8874(3) 0.52855(19) 0.0269 1.0000 Uani . . . . . .
C21 C 0.8809(4) 0.9643(3) 0.5228(2) 0.0292 1.0000 Uani . . . . . .
C22 C 0.7967(4) 1.0059(3) 0.4870(2) 0.0285 1.0000 Uani . . . . . .
C23 C 0.6934(4) 0.9706(3) 0.45700(19) 0.0249 1.0000 Uani . . . . . .
C24 C 0.6736(4) 0.8932(3) 0.46253(17) 0.0211 1.0000 Uani . . . . . .
C25 C 0.4591(4) 0.9125(3) 0.38052(17) 0.0215 1.0000 Uani . . . . . .
C26 C 0.3805(4) 0.9647(3) 0.39844(19) 0.0270 1.0000 Uani . . . . . .
C27 C 0.3217(5) 1.0192(3) 0.3627(2) 0.0324 1.0000 Uani . . . . . .
C28 C 0.3410(5) 1.0219(3) 0.3093(2) 0.0352 1.0000 Uani . . . . . .
C29 C 0.4197(6) 0.9706(3) 0.2918(2) 0.0405 1.0000 Uani . . . . . .
C30 C 0.4779(5) 0.9155(3) 0.3272(2) 0.0332 1.0000 Uani . . . . . .
C31 C 0.4466(4) 0.8262(3) 0.47764(19) 0.0234 1.0000 Uani . . . . . .
C32 C 0.4801(5) 0.8518(3) 0.5305(2) 0.0330 1.0000 Uani . . . . . .
C33 C 0.4107(6) 0.8341(4) 0.5702(2) 0.0473 1.0000 Uani . . . . . .
C34 C 0.3067(6) 0.7914(4) 0.5574(3) 0.0532 1.0000 Uani . . . . . .
C35 C 0.2700(5) 0.7651(3) 0.5041(3) 0.0511 1.0000 Uani . . . . . .
C36 C 0.3384(5) 0.7828(3) 0.4634(2) 0.0337 1.0000 Uani . . . . . .
C37 C 0.5104(4) 0.6361(3) 0.48148(17) 0.0236 1.0000 Uani . . . . . .
C38 C 0.4306(4) 0.5878(3) 0.50198(18) 0.0253 1.0000 Uani . . . . . .
C39 C 0.3438(4) 0.5496(2) 0.46456(19) 0.0235 1.0000 Uani . . . . . .
C40 C 0.3401(4) 0.5591(3) 0.40884(18) 0.0239 1.0000 Uani . . . . . .
C41 C 0.4236(4) 0.6083(2) 0.39230(17) 0.0211 1.0000 Uani . . . . . .
C42 C 0.4252(4) 0.6251(3) 0.33382(17) 0.0221 1.0000 Uani . . . . . .
C43 C 0.3548(4) 0.5838(2) 0.29128(18) 0.0243 1.0000 Uani . . . . . .
C44 C 0.3565(5) 0.6071(3) 0.23860(19) 0.0293 1.0000 Uani . . . . . .
C45 C 0.4266(5) 0.6683(3) 0.22832(19) 0.0323 1.0000 Uani . . . . . .
C46 C 0.4965(5) 0.7044(3) 0.27258(19) 0.0312 1.0000 Uani . . . . . .
C47 C 0.9725(8) 0.7296(6) 0.2197(3) 0.0789 1.0000 Uani . . . . . .
Br2 Br 0.22996(5) 0.48357(3) 0.48807(2) 0.0322 1.0000 Uani . . . . . .
N2 N 0.5080(4) 0.6467(2) 0.42809(15) 0.0228 1.0000 Uani . . . . . .
Cu1 Cu 0.59946(6) 0.73037(4) 0.39320(2) 0.0216 1.0000 Uani . . . . . .
P2 P 0.54262(10) 0.84109(6) 0.42546(4) 0.0199 1.0000 Uani . . . . . .
O1 O 0.7356(3) 0.77672(17) 0.50516(12) 0.0237 1.0000 Uani . . . . . .
P1 P 0.80369(11) 0.71183(7) 0.40296(4) 0.0223 1.0000 Uani . . . . . .
N1 N 0.4961(4) 0.6843(2) 0.32441(15) 0.0242 1.0000 Uani . . . . . .
Br1 Br 0.26107(6) 0.55437(3) 0.17998(2) 0.0391 1.0000 Uani . . . . . .
P3 P 0.38825(13) 0.35829(7) 0.33375(5) 0.0295 1.0000 Uani . . . . . .
F3 F 0.2620(3) 0.4048(2) 0.33114(14) 0.0492 1.0000 Uani . . . . . .
F6 F 0.3864(3) 0.3789(2) 0.27151(12) 0.0532 1.0000 Uani . . . . . .
F4 F 0.5139(3) 0.3130(2) 0.33545(16) 0.0561 1.0000 Uani . . . . . .
F5 F 0.3883(4) 0.3377(3) 0.39547(13) 0.0646 1.0000 Uani . . . . . .
F2 F 0.3107(4) 0.2842(2) 0.31471(16) 0.0602 1.0000 Uani . . . . . .
F1 F 0.4665(3) 0.43310(18) 0.35222(14) 0.0461 1.0000 Uani . . . . . .
Cl1 Cl 0.9440(3) 0.65190(16) 0.18356(11) 0.1035 1.0000 Uani . . . . . .
Cl2 Cl 1.1223(4) 0.7604(4) 0.2389(2) 0.1950 1.0000 Uani . . . . . .
H31 H 0.2818 0.5325 0.3830 0.0287 1.0000 Uiso R . . . . .
H151 H 1.0332 0.7978 0.4426 0.0395 1.0000 Uiso R . . . . .
H161 H 1.1319 0.8976 0.4067 0.0474 1.0000 Uiso R . . . . .
H171 H 1.0522 0.9471 0.3216 0.0429 1.0000 Uiso R . . . . .
H181 H 0.8641 0.9027 0.2736 0.0398 1.0000 Uiso R . . . . .
H191 H 0.7631 0.8033 0.3092 0.0344 1.0000 Uiso R . . . . .
H211 H 0.7030 0.5672 0.3767 0.0401 1.0000 Uiso R . . . . .
H221 H 0.7598 0.4579 0.3347 0.0551 1.0000 Uiso R . . . . .
H231 H 0.9416 0.4558 0.2985 0.0616 1.0000 Uiso R . . . . .
H241 H 1.0657 0.5633 0.3041 0.0572 1.0000 Uiso R . . . . .
H251 H 1.0117 0.6722 0.3479 0.0445 1.0000 Uiso R . . . . .
H261 H 1.0139 0.6191 0.4585 0.0317 1.0000 Uiso R . . . . .
H271 H 1.0980 0.5944 0.5492 0.0367 1.0000 Uiso R . . . . .
H281 H 1.0127 0.6483 0.6194 0.0409 1.0000 Uiso R . . . . .
H291 H 0.8452 0.7312 0.5991 0.0376 1.0000 Uiso R . . . . .
H301 H 0.9238 0.8588 0.5527 0.0323 1.0000 Uiso R . . . . .
H311 H 0.9506 0.9887 0.5436 0.0350 1.0000 Uiso R . . . . .
H321 H 0.8092 1.0586 0.4828 0.0342 1.0000 Uiso R . . . . .
H331 H 0.6357 0.9995 0.4325 0.0299 1.0000 Uiso R . . . . .
H351 H 0.3671 0.9632 0.4351 0.0324 1.0000 Uiso R . . . . .
H361 H 0.2680 1.0547 0.3751 0.0389 1.0000 Uiso R . . . . .
H371 H 0.3003 1.0589 0.2850 0.0423 1.0000 Uiso R . . . . .
H381 H 0.4343 0.9728 0.2554 0.0486 1.0000 Uiso R . . . . .
H391 H 0.5309 0.8798 0.3146 0.0398 1.0000 Uiso R . . . . .
H411 H 0.3125 0.7659 0.4271 0.0404 1.0000 Uiso R . . . . .
H421 H 0.1979 0.7349 0.4954 0.0613 1.0000 Uiso R . . . . .
H431 H 0.2591 0.7795 0.5846 0.0638 1.0000 Uiso R . . . . .
H441 H 0.4359 0.8519 0.6065 0.0567 1.0000 Uiso R . . . . .
H451 H 0.5521 0.8820 0.5398 0.0396 1.0000 Uiso R . . . . .
H481 H 0.3075 0.5413 0.2985 0.0291 1.0000 Uiso R . . . . .
H511 H 0.4269 0.6851 0.1921 0.0388 1.0000 Uiso R . . . . .
H521 H 0.5472 0.7455 0.2659 0.0374 1.0000 Uiso R . . . . .
H531 H 0.5697 0.6631 0.5066 0.0283 1.0000 Uiso R . . . . .
H541 H 0.4352 0.5811 0.5401 0.0303 1.0000 Uiso R . . . . .
H71 H 0.9286 0.7692 0.1989 0.0947 1.0000 Uiso R . . . . .
H72 H 0.9402 0.7223 0.2522 0.0947 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.071332(18)
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 . 1.391(7) yes
C1 . C6 . 1.384(7) yes
C1 . P1 . 1.834(5) yes
C2 . C3 . 1.390(8) yes
C2 . H211 . 0.950 no
C3 . C4 . 1.383(10) yes
C3 . H221 . 0.950 no
C4 . C5 . 1.383(10) yes
C4 . H231 . 0.950 no
C5 . C6 . 1.395(8) yes
C5 . H241 . 0.950 no
C6 . H251 . 0.950 no
C7 . C8 . 1.383(7) yes
C7 . C12 . 1.400(7) yes
C7 . P1 . 1.829(5) yes
C8 . C9 . 1.387(7) yes
C8 . H151 . 0.950 no
C9 . C10 . 1.375(8) yes
C9 . H161 . 0.950 no
C10 . C11 . 1.384(8) yes
C10 . H171 . 0.950 no
C11 . C12 . 1.387(7) yes
C11 . H181 . 0.950 no
C12 . H191 . 0.950 no
C13 . C14 . 1.411(7) yes
C13 . C18 . 1.392(7) yes
C13 . P1 . 1.837(5) yes
C14 . C15 . 1.387(7) yes
C14 . H261 . 0.950 no
C15 . C16 . 1.383(7) yes
C15 . H271 . 0.950 no
C16 . C17 . 1.385(7) yes
C16 . H281 . 0.950 no
C17 . C18 . 1.390(7) yes
C17 . H291 . 0.950 no
C18 . O1 . 1.397(6) yes
C19 . C20 . 1.378(7) yes
C19 . C24 . 1.411(6) yes
C19 . O1 . 1.387(6) yes
C20 . C21 . 1.385(7) yes
C20 . H301 . 0.950 no
C21 . C22 . 1.380(7) yes
C21 . H311 . 0.950 no
C22 . C23 . 1.394(7) yes
C22 . H321 . 0.950 no
C23 . C24 . 1.398(6) yes
C23 . H331 . 0.950 no
C24 . P2 . 1.820(4) yes
C25 . C26 . 1.392(7) yes
C25 . C30 . 1.382(7) yes
C25 . P2 . 1.826(5) yes
C26 . C27 . 1.392(7) yes
C26 . H351 . 0.950 no
C27 . C28 . 1.384(7) yes
C27 . H361 . 0.950 no
C28 . C29 . 1.378(8) yes
C28 . H371 . 0.950 no
C29 . C30 . 1.393(7) yes
C29 . H381 . 0.950 no
C30 . H391 . 0.950 no
C31 . C32 . 1.379(7) yes
C31 . C36 . 1.409(7) yes
C31 . P2 . 1.833(5) yes
C32 . C33 . 1.389(7) yes
C32 . H451 . 0.950 no
C33 . C34 . 1.363(10) yes
C33 . H441 . 0.950 no
C34 . C35 . 1.398(10) yes
C34 . H431 . 0.950 no
C35 . C36 . 1.400(8) yes
C35 . H421 . 0.950 no
C36 . H411 . 0.950 no
C37 . C38 . 1.386(7) yes
C37 . N2 . 1.339(6) yes
C37 . H531 . 0.950 no
C38 . C39 . 1.388(7) yes
C38 . H541 . 0.950 no
C39 . C40 . 1.392(6) yes
C39 . Br2 . 1.880(4) yes
C40 . C41 . 1.382(6) yes
C40 . H31 . 0.950 no
C41 . C42 . 1.490(6) yes
C41 . N2 . 1.351(6) yes
C42 . C43 . 1.403(6) yes
C42 . N1 . 1.351(6) yes
C43 . C44 . 1.379(7) yes
C43 . H481 . 0.950 no
C44 . C45 . 1.380(7) yes
C44 . Br1 . 1.889(5) yes
C45 . C46 . 1.385(7) yes
C45 . H511 . 0.950 no
C46 . N1 . 1.340(6) yes
C46 . H521 . 0.950 no
C47 . Cl1 . 1.643(9) yes
C47 . Cl2 . 1.722(9) yes
C47 . H71 . 0.950 no
C47 . H72 . 0.950 no
N2 . Cu1 . 2.067(4) yes
Cu1 . P2 . 2.2482(13) yes
Cu1 . P1 . 2.2421(13) yes
Cu1 . N1 . 2.052(4) yes
P3 . F3 . 1.606(4) yes
P3 . F6 . 1.590(3) yes
P3 . F4 . 1.593(4) yes
P3 . F5 . 1.580(3) yes
P3 . F2 . 1.591(4) yes
P3 . F1 . 1.602(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
C2 . C1 . C6 . 119.5(5) yes
C2 . C1 . P1 . 117.2(4) yes
C6 . C1 . P1 . 123.3(4) yes
C1 . C2 . C3 . 120.3(5) yes
C1 . C2 . H211 . 119.8 no
C3 . C2 . H211 . 119.8 no
C2 . C3 . C4 . 120.1(6) yes
C2 . C3 . H221 . 120.0 no
C4 . C3 . H221 . 120.0 no
C3 . C4 . C5 . 119.7(5) yes
C3 . C4 . H231 . 120.2 no
C5 . C4 . H231 . 120.2 no
C4 . C5 . C6 . 120.5(6) yes
C4 . C5 . H241 . 119.8 no
C6 . C5 . H241 . 119.8 no
C5 . C6 . C1 . 119.9(6) yes
C5 . C6 . H251 . 120.1 no
C1 . C6 . H251 . 120.1 no
C8 . C7 . C12 . 119.2(4) yes
C8 . C7 . P1 . 124.0(4) yes
C12 . C7 . P1 . 116.7(4) yes
C7 . C8 . C9 . 119.8(5) yes
C7 . C8 . H151 . 120.1 no
C9 . C8 . H151 . 120.1 no
C8 . C9 . C10 . 120.9(5) yes
C8 . C9 . H161 . 119.5 no
C10 . C9 . H161 . 119.5 no
C9 . C10 . C11 . 119.8(5) yes
C9 . C10 . H171 . 120.1 no
C11 . C10 . H171 . 120.1 no
C10 . C11 . C12 . 119.8(5) yes
C10 . C11 . H181 . 120.1 no
C12 . C11 . H181 . 120.1 no
C7 . C12 . C11 . 120.4(5) yes
C7 . C12 . H191 . 119.8 no
C11 . C12 . H191 . 119.8 no
C14 . C13 . C18 . 117.1(4) yes
C14 . C13 . P1 . 123.0(3) yes
C18 . C13 . P1 . 119.7(4) yes
C13 . C14 . C15 . 120.6(4) yes
C13 . C14 . H261 . 119.7 no
C15 . C14 . H261 . 119.7 no
C14 . C15 . C16 . 120.6(5) yes
C14 . C15 . H271 . 119.7 no
C16 . C15 . H271 . 119.7 no
C15 . C16 . C17 . 120.1(5) yes
C15 . C16 . H281 . 119.9 no
C17 . C16 . H281 . 119.9 no
C16 . C17 . C18 . 118.9(5) yes
C16 . C17 . H291 . 120.5 no
C18 . C17 . H291 . 120.5 no
C13 . C18 . C17 . 122.6(4) yes
C13 . C18 . O1 . 119.1(4) yes
C17 . C18 . O1 . 118.2(4) yes
C20 . C19 . C24 . 121.5(4) yes
C20 . C19 . O1 . 123.0(4) yes
C24 . C19 . O1 . 115.3(4) yes
C19 . C20 . C21 . 119.6(5) yes
C19 . C20 . H301 . 120.2 no
C21 . C20 . H301 . 120.2 no
C20 . C21 . C22 . 120.5(4) yes
C20 . C21 . H311 . 119.8 no
C22 . C21 . H311 . 119.8 no
C21 . C22 . C23 . 119.9(4) yes
C21 . C22 . H321 . 120.0 no
C23 . C22 . H321 . 120.0 no
C22 . C23 . C24 . 120.9(4) yes
C22 . C23 . H331 . 119.6 no
C24 . C23 . H331 . 119.6 no
C19 . C24 . C23 . 117.5(4) yes
C19 . C24 . P2 . 117.7(3) yes
C23 . C24 . P2 . 124.7(4) yes
C26 . C25 . C30 . 119.3(4) yes
C26 . C25 . P2 . 122.5(3) yes
C30 . C25 . P2 . 118.2(4) yes
C25 . C26 . C27 . 120.0(4) yes
C25 . C26 . H351 . 120.0 no
C27 . C26 . H351 . 120.0 no
C26 . C27 . C28 . 120.4(5) yes
C26 . C27 . H361 . 119.8 no
C28 . C27 . H361 . 119.8 no
C27 . C28 . C29 . 119.5(5) yes
C27 . C28 . H371 . 120.3 no
C29 . C28 . H371 . 120.3 no
C28 . C29 . C30 . 120.4(5) yes
C28 . C29 . H381 . 119.8 no
C30 . C29 . H381 . 119.8 no
C29 . C30 . C25 . 120.4(5) yes
C29 . C30 . H391 . 119.8 no
C25 . C30 . H391 . 119.8 no
C32 . C31 . C36 . 119.4(5) yes
C32 . C31 . P2 . 122.6(4) yes
C36 . C31 . P2 . 117.9(4) yes
C31 . C32 . C33 . 121.2(5) yes
C31 . C32 . H451 . 119.4 no
C33 . C32 . H451 . 119.4 no
C32 . C33 . C34 . 120.2(6) yes
C32 . C33 . H441 . 119.9 no
C34 . C33 . H441 . 119.9 no
C33 . C34 . C35 . 119.8(5) yes
C33 . C34 . H431 . 120.1 no
C35 . C34 . H431 . 120.1 no
C34 . C35 . C36 . 120.7(6) yes
C34 . C35 . H421 . 119.6 no
C36 . C35 . H421 . 119.6 no
C31 . C36 . C35 . 118.6(6) yes
C31 . C36 . H411 . 120.7 no
C35 . C36 . H411 . 120.7 no
C38 . C37 . N2 . 123.3(4) yes
C38 . C37 . H531 . 118.3 no
N2 . C37 . H531 . 118.3 no
C37 . C38 . C39 . 117.3(4) yes
C37 . C38 . H541 . 121.3 no
C39 . C38 . H541 . 121.3 no
C38 . C39 . C40 . 120.5(4) yes
C38 . C39 . Br2 . 120.7(3) yes
C40 . C39 . Br2 . 118.8(4) yes
C39 . C40 . C41 . 118.0(4) yes
C39 . C40 . H31 . 121.0 no
C41 . C40 . H31 . 121.0 no
C40 . C41 . C42 . 122.7(4) yes
C40 . C41 . N2 . 122.4(4) yes
C42 . C41 . N2 . 114.9(4) yes
C41 . C42 . C43 . 122.4(4) yes
C41 . C42 . N1 . 115.5(4) yes
C43 . C42 . N1 . 122.1(4) yes
C42 . C43 . C44 . 117.7(4) yes
C42 . C43 . H481 . 121.1 no
C44 . C43 . H481 . 121.1 no
C43 . C44 . C45 . 120.9(4) yes
C43 . C44 . Br1 . 119.3(4) yes
C45 . C44 . Br1 . 119.8(4) yes
C44 . C45 . C46 . 117.7(4) yes
C44 . C45 . H511 . 121.2 no
C46 . C45 . H511 . 121.2 no
C45 . C46 . N1 . 123.3(4) yes
C45 . C46 . H521 . 118.3 no
N1 . C46 . H521 . 118.3 no
Cl1 . C47 . Cl2 . 119.9(6) yes
Cl1 . C47 . H71 . 106.8 no
Cl2 . C47 . H71 . 106.8 no
Cl1 . C47 . H72 . 106.8 no
Cl2 . C47 . H72 . 106.8 no
H71 . C47 . H72 . 109.5 no
C41 . N2 . C37 . 118.5(4) yes
C41 . N2 . Cu1 . 114.3(3) yes
C37 . N2 . Cu1 . 126.3(3) yes
N2 . Cu1 . P2 . 106.72(11) yes
N2 . Cu1 . P1 . 113.74(11) yes
P2 . Cu1 . P1 . 115.18(5) yes
N2 . Cu1 . N1 . 80.04(15) yes
P2 . Cu1 . N1 . 119.80(12) yes
P1 . Cu1 . N1 . 115.48(12) yes
C31 . P2 . C25 . 104.1(2) yes
C31 . P2 . C24 . 102.5(2) yes
C25 . P2 . C24 . 103.3(2) yes
C31 . P2 . Cu1 . 111.08(15) yes
C25 . P2 . Cu1 . 121.71(15) yes
C24 . P2 . Cu1 . 112.18(15) yes
C18 . O1 . C19 . 116.8(3) yes
C13 . P1 . C1 . 101.9(2) yes
C13 . P1 . C7 . 105.0(2) yes
C1 . P1 . C7 . 103.4(2) yes
C13 . P1 . Cu1 . 114.52(15) yes
C1 . P1 . Cu1 . 115.96(17) yes
C7 . P1 . Cu1 . 114.46(16) yes
C42 . N1 . C46 . 118.2(4) yes
C42 . N1 . Cu1 . 114.5(3) yes
C46 . N1 . Cu1 . 127.1(3) yes
F3 . P3 . F6 . 88.9(2) yes
F3 . P3 . F4 . 179.0(2) yes
F6 . P3 . F4 . 90.2(2) yes
F3 . P3 . F5 . 90.5(2) yes
F6 . P3 . F5 . 179.3(2) yes
F4 . P3 . F5 . 90.4(2) yes
F3 . P3 . F2 . 89.7(2) yes
F6 . P3 . F2 . 89.1(2) yes
F4 . P3 . F2 . 90.6(2) yes
F5 . P3 . F2 . 90.5(2) yes
F3 . P3 . F1 . 90.33(19) yes
F6 . P3 . F1 . 90.2(2) yes
F4 . P3 . F1 . 89.28(19) yes
F5 . P3 . F1 . 90.2(2) yes
F2 . P3 . F1 . 179.4(2) yes


####################################################################### 
# 
# 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_sk58_03
_database_code_depnum_ccdc_archive 'CCDC 1584752'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 18 kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_03x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;



# start Validation Reply Form
_vrf_PLAT029_sk58_03             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.380 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_sk58_03             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3833 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   14.960(8)
_cell_length_b                   13.2757(8)
_cell_length_c                   18.724(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.23(5)
_cell_angle_gamma                90
_cell_volume                     3716(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.40 Fooo =   1580.00 Mu =     18.47 M =    784.94
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.76 FOOO =   1984.00 Mu =     18.67 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    3344
_cell_measurement_theta_min      1.5900
_cell_measurement_theta_max      22.6590
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.867

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.07440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_oxdiff_exptl_absorpt_empirical_full_max 8.129
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 13 kbar structure)'
_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      293
_diffrn_ambient_pressure         1800000

_diffrn_reflns_number            22897
_reflns_number_total             5151
_diffrn_reflns_av_R_equivalents  0.115
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5151 
# Theoretical number of reflections is about 31547 


_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         22.791
_diffrn_measured_fraction_theta_max 0.327

_diffrn_reflns_theta_full        17.093
_diffrn_measured_fraction_theta_full 0.380


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -9
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.80

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

_refine_diff_density_min         -0.96
_refine_diff_density_max         0.74


# 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         5126
_refine_ls_number_restraints     598
_refine_ls_number_parameters     445
_oxford_refine_ls_R_factor_ref   0.1190
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.1257
_refine_ls_shift/su_max          0.0004563
_refine_ls_shift/su_mean         0.0000143


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5126
_refine_ls_R_factor_all          0.1190
_refine_ls_wR_factor_all         0.1016

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2851
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_gt          0.0794

# 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    noref #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: 
 183. 209. 65.1 
;

# 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 0.20548(11) 0.73558(5) 0.52589(7) 0.0319 1.0000 Uani . U . . . .
P1 P 0.3265(2) 0.83049(12) 0.52983(16) 0.0308 1.0000 Uani . U . . . .
P2 P 0.2139(2) 0.59896(11) 0.59515(16) 0.0305 1.0000 Uani . U . . . .
P3 P 0.2417(3) 1.20292(15) 0.7219(2) 0.0424 1.0000 Uani . U . . . .
Br1 Br 0.11317(11) 0.92904(5) 0.62092(7) 0.0491 1.0000 Uani . U . . . .
F1 F 0.3101(8) 1.1209(4) 0.6951(6) 0.0894 1.0000 Uani . U . . . .
F2 F 0.2623(7) 1.1613(4) 0.7989(4) 0.0805 1.0000 Uani . U . . . .
F3 F 0.1646(6) 1.1221(3) 0.7079(5) 0.0691 1.0000 Uani . U . . . .
F4 F 0.2266(7) 1.2462(5) 0.6453(5) 0.1257 1.0000 Uani . U . . . .
F5 F 0.3197(6) 1.2834(3) 0.7354(4) 0.0625 1.0000 Uani . U . . . .
F6 F 0.1743(8) 1.2806(4) 0.7557(7) 0.1320 1.0000 Uani . U . . . .
O1 O 0.3848(6) 0.6113(3) 0.5230(4) 0.0328 1.0000 Uani . U . . . .
N1 N 0.0834(4) 0.8026(3) 0.5078(3) 0.0355 1.0000 Uani G U . . . .
C1 C 0.0409(5) 0.8719(3) 0.5506(3) 0.0422 1.0000 Uani G U . . . .
C2 C -0.0472(5) 0.8994(4) 0.5346(4) 0.0571 1.0000 Uani G U . . . .
C3 C -0.0930(4) 0.8575(4) 0.4757(4) 0.0591 1.0000 Uani G U . . . .
C4 C -0.0505(5) 0.7882(4) 0.4329(3) 0.0547 1.0000 Uani G U . . . .
C5 C 0.0377(5) 0.7608(3) 0.4489(3) 0.0378 1.0000 Uani G U . . . .
N2 N 0.1760(4) 0.6808(3) 0.4254(3) 0.0349 1.0000 Uani G U . . . .
C6 C 0.0846(4) 0.6870(3) 0.4094(3) 0.0388 1.0000 Uani G U . . . .
C7 C 0.0461(4) 0.6277(4) 0.3553(3) 0.0518 1.0000 Uani G U . . . .
C8 C 0.0989(5) 0.5622(3) 0.3172(3) 0.0569 1.0000 Uani G U . . . .
C9 C 0.1902(5) 0.5560(3) 0.3332(3) 0.0522 1.0000 Uani G U . . . .
C10 C 0.2288(4) 0.6153(3) 0.3872(3) 0.0407 1.0000 Uani G U . . . .
C11 C 0.3820(4) 0.8613(3) 0.6147(3) 0.0285 1.0000 Uani G U . . . .
C12 C 0.3359(4) 0.8491(3) 0.6772(4) 0.0356 1.0000 Uani G U . . . .
C13 C 0.3773(5) 0.8725(4) 0.7429(3) 0.0511 1.0000 Uani G U . . . .
C14 C 0.4647(5) 0.9082(4) 0.7461(3) 0.0535 1.0000 Uani G U . . . .
C15 C 0.5108(4) 0.9205(3) 0.6836(4) 0.0463 1.0000 Uani G U . . . .
C16 C 0.4695(4) 0.8970(3) 0.6180(3) 0.0315 1.0000 Uani G U . . . .
C17 C 0.3090(6) 0.9506(2) 0.4849(3) 0.0344 1.0000 Uani G U . . . .
C18 C 0.2789(6) 0.9486(2) 0.4137(3) 0.0554 1.0000 Uani G U . . . .
C19 C 0.2700(6) 1.0379(3) 0.3754(3) 0.0461 1.0000 Uani G U . . . .
C20 C 0.2912(6) 1.1292(2) 0.4081(3) 0.0268 1.0000 Uani G U . . . .
C21 C 0.3214(6) 1.1312(2) 0.4793(3) 0.0270 1.0000 Uani G U . . . .
C22 C 0.3302(6) 1.0419(3) 0.5177(3) 0.0327 1.0000 Uani G U . . . .
C23 C 0.4207(4) 0.7771(3) 0.4767(3) 0.0312 1.0000 Uani G U . . . .
C24 C 0.4708(5) 0.8359(2) 0.4316(3) 0.0391 1.0000 Uani G U . . . .
C25 C 0.5368(4) 0.7917(4) 0.3917(3) 0.0387 1.0000 Uani G U . . . .
C26 C 0.5526(4) 0.6887(4) 0.3970(3) 0.0379 1.0000 Uani G U . . . .
C27 C 0.5025(5) 0.6299(2) 0.4420(3) 0.0356 1.0000 Uani G U . . . .
C28 C 0.4366(4) 0.6741(3) 0.4819(3) 0.0299 1.0000 Uani G U . . . .
C29 C 0.4001(5) 0.6142(3) 0.5963(3) 0.0278 1.0000 Uani G U . . . .
C30 C 0.4829(4) 0.6386(3) 0.6279(3) 0.0415 1.0000 Uani G U . . . .
C31 C 0.4930(4) 0.6450(3) 0.7019(3) 0.0451 1.0000 Uani G U . . . .
C32 C 0.4204(5) 0.6271(3) 0.7442(3) 0.0464 1.0000 Uani G U . . . .
C33 C 0.3376(4) 0.6028(3) 0.7126(3) 0.0359 1.0000 Uani G U . . . .
C34 C 0.3274(4) 0.5963(3) 0.6386(3) 0.0279 1.0000 Uani G U . . . .
C35 C 0.1975(4) 0.4851(3) 0.5413(3) 0.0328 1.0000 Uani G U . . . .
C36 C 0.1102(4) 0.4643(3) 0.5178(3) 0.0469 1.0000 Uani G U . . . .
C37 C 0.0939(4) 0.3933(3) 0.4643(3) 0.0422 1.0000 Uani G U . . . .
C38 C 0.1649(5) 0.3431(3) 0.4343(3) 0.0425 1.0000 Uani G U . . . .
C39 C 0.2522(4) 0.3640(3) 0.4579(3) 0.0455 1.0000 Uani G U . . . .
C40 C 0.2685(4) 0.4350(3) 0.5114(3) 0.0364 1.0000 Uani G U . . . .
C41 C 0.1384(5) 0.5854(3) 0.6685(3) 0.0317 1.0000 Uani G U . . . .
C42 C 0.0892(5) 0.6695(2) 0.6875(4) 0.0417 1.0000 Uani G U . . . .
C43 C 0.0403(5) 0.6678(3) 0.7491(4) 0.0525 1.0000 Uani G U . . . .
C44 C 0.0404(5) 0.5820(4) 0.7917(4) 0.0481 1.0000 Uani G U . . . .
C45 C 0.0895(5) 0.4979(3) 0.7726(4) 0.0447 1.0000 Uani G U . . . .
C46 C 0.1385(5) 0.4996(3) 0.7111(4) 0.0344 1.0000 Uani G U . . . .
H21 H -0.0762 0.9468 0.5640 0.0702 1.0000 Uiso . . . . . .
H31 H -0.1532 0.8765 0.4648 0.0726 1.0000 Uiso . . . . . .
H41 H -0.0818 0.7599 0.3927 0.0662 1.0000 Uiso . . . . . .
H71 H -0.0161 0.6324 0.3440 0.0644 1.0000 Uiso . . . . . .
H81 H 0.0727 0.5219 0.2801 0.0696 1.0000 Uiso . . . . . .
H91 H 0.2264 0.5110 0.3072 0.0638 1.0000 Uiso . . . . . .
H101 H 0.2913 0.6107 0.3984 0.0510 1.0000 Uiso . . . . . .
H121 H 0.2763 0.8244 0.6751 0.0443 1.0000 Uiso . . . . . .
H131 H 0.3459 0.8639 0.7856 0.0617 1.0000 Uiso . . . . . .
H141 H 0.4929 0.9242 0.7910 0.0635 1.0000 Uiso . . . . . .
H151 H 0.5704 0.9450 0.6859 0.0557 1.0000 Uiso . . . . . .
H161 H 0.5009 0.9056 0.5753 0.0391 1.0000 Uiso . . . . . .
H181 H 0.2646 0.8861 0.3912 0.0677 1.0000 Uiso . . . . . .
H191 H 0.2495 1.0365 0.3267 0.0586 1.0000 Uiso . . . . . .
H201 H 0.2851 1.1903 0.3819 0.0356 1.0000 Uiso . . . . . .
H211 H 0.3357 1.1936 0.5017 0.0360 1.0000 Uiso . . . . . .
H221 H 0.3508 1.0432 0.5663 0.0413 1.0000 Uiso . . . . . .
H241 H 0.4601 0.9062 0.4280 0.0485 1.0000 Uiso . . . . . .
H251 H 0.5712 0.8318 0.3610 0.0485 1.0000 Uiso . . . . . .
H261 H 0.5979 0.6585 0.3697 0.0478 1.0000 Uiso . . . . . .
H271 H 0.5135 0.5595 0.4456 0.0458 1.0000 Uiso . . . . . .
H301 H 0.5323 0.6511 0.5991 0.0523 1.0000 Uiso . . . . . .
H311 H 0.5494 0.6616 0.7236 0.0564 1.0000 Uiso . . . . . .
H321 H 0.4271 0.6312 0.7948 0.0588 1.0000 Uiso . . . . . .
H331 H 0.2878 0.5903 0.7415 0.0462 1.0000 Uiso . . . . . .
H361 H 0.0619 0.4986 0.5384 0.0570 1.0000 Uiso . . . . . .
H371 H 0.0343 0.3793 0.4482 0.0520 1.0000 Uiso . . . . . .
H381 H 0.1537 0.2948 0.3976 0.0511 1.0000 Uiso . . . . . .
H391 H 0.3007 0.3298 0.4372 0.0549 1.0000 Uiso . . . . . .
H401 H 0.3283 0.4491 0.5273 0.0461 1.0000 Uiso . . . . . .
H421 H 0.0888 0.7280 0.6585 0.0513 1.0000 Uiso . . . . . .
H431 H 0.0063 0.7250 0.7621 0.0646 1.0000 Uiso . . . . . .
H441 H 0.0067 0.5805 0.8338 0.0596 1.0000 Uiso . . . . . .
H451 H 0.0896 0.4392 0.8018 0.0561 1.0000 Uiso . . . . . .
H461 H 0.1721 0.4422 0.6982 0.0434 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.173(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 . 2.205(3) yes
Cu1 . P2 . 2.230(2) yes
Cu1 . N1 . 2.048(5) yes
Cu1 . N2 . 2.050(4) yes
P1 . C11 . 1.812(4) yes
P1 . C17 . 1.817(3) yes
P1 . C23 . 1.894(8) yes
P2 . C34 . 1.855(5) yes
P2 . C35 . 1.828(4) yes
P2 . C41 . 1.821(9) yes
P3 . F1 . 1.589(12) yes
P3 . F2 . 1.564(7) yes
P3 . F3 . 1.591(7) yes
P3 . F4 . 1.552(8) yes
P3 . F5 . 1.595(7) yes
P3 . F6 . 1.592(13) yes
Br1 . C1 . 1.834(4) yes
O1 . C28 . 1.390(10) yes
O1 . C29 . 1.383(8) yes
N1 . C1 . 1.3902(4) yes
N1 . C5 . 1.3902(5) yes
C1 . C2 . 1.3904(7) yes
C2 . C3 . 1.3902(5) yes
C2 . H21 . 0.951 no
C3 . C4 . 1.3902(4) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.3904(7) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.428(8) yes
N2 . C6 . 1.3901(7) yes
N2 . C10 . 1.3903(4) yes
C6 . C7 . 1.3902(4) yes
C7 . C8 . 1.3903(4) yes
C7 . H71 . 0.948 no
C8 . C9 . 1.3901(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.3902(4) yes
C9 . H91 . 0.951 no
C10 . H101 . 0.952 no
C11 . C12 . 1.3901(6) yes
C11 . C16 . 1.3901(6) yes
C12 . C13 . 1.3901(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.3901(6) yes
C13 . H131 . 0.951 no
C14 . C15 . 1.3901(6) yes
C14 . H141 . 0.951 no
C15 . C16 . 1.3901(6) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.949 no
C17 . C18 . 1.3900(6) yes
C17 . C22 . 1.39013(16) yes
C18 . C19 . 1.39012(15) yes
C18 . H181 . 0.951 no
C19 . C20 . 1.39012(16) yes
C19 . H191 . 0.951 no
C20 . C21 . 1.3900(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.39013(15) yes
C21 . H211 . 0.949 no
C22 . H221 . 0.949 no
C23 . C24 . 1.3901(5) yes
C23 . C28 . 1.39010(9) yes
C24 . C25 . 1.3901(6) yes
C24 . H241 . 0.949 no
C25 . C26 . 1.39010(9) yes
C25 . H251 . 0.951 no
C26 . C27 . 1.3901(5) yes
C26 . H261 . 0.952 no
C27 . C28 . 1.3901(6) yes
C27 . H271 . 0.951 no
C29 . C30 . 1.3902(7) yes
C29 . C34 . 1.3903(7) yes
C30 . C31 . 1.3901(5) yes
C30 . H301 . 0.947 no
C31 . C32 . 1.3903(7) yes
C31 . H311 . 0.948 no
C32 . C33 . 1.3902(7) yes
C32 . H321 . 0.951 no
C33 . C34 . 1.3901(5) yes
C33 . H331 . 0.953 no
C35 . C36 . 1.3901(7) yes
C35 . C40 . 1.3903(5) yes
C36 . C37 . 1.3901(3) yes
C36 . H361 . 0.949 no
C37 . C38 . 1.3903(5) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.3901(7) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.3901(3) yes
C39 . H391 . 0.951 no
C40 . H401 . 0.951 no
C41 . C42 . 1.3903(3) yes
C41 . C46 . 1.39013(16) yes
C42 . C43 . 1.3902(6) yes
C42 . H421 . 0.948 no
C43 . C44 . 1.39013(16) yes
C43 . H431 . 0.951 no
C44 . C45 . 1.3903(3) yes
C44 . H441 . 0.953 no
C45 . C46 . 1.3902(6) yes
C45 . H451 . 0.952 no
C46 . H461 . 0.949 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 . 114.69(10) yes
P1 . Cu1 . N1 . 118.90(15) yes
P2 . Cu1 . N1 . 118.6(2) yes
P1 . Cu1 . N2 . 112.4(2) yes
P2 . Cu1 . N2 . 104.52(14) yes
N1 . Cu1 . N2 . 81.0(2) yes
Cu1 . P1 . C11 . 120.4(3) yes
Cu1 . P1 . C17 . 112.5(3) yes
C11 . P1 . C17 . 105.12(19) yes
Cu1 . P1 . C23 . 113.30(17) yes
C11 . P1 . C23 . 102.7(3) yes
C17 . P1 . C23 . 100.5(4) yes
Cu1 . P2 . C34 . 107.5(2) yes
Cu1 . P2 . C35 . 110.4(2) yes
C34 . P2 . C35 . 109.1(3) yes
Cu1 . P2 . C41 . 119.8(2) yes
C34 . P2 . C41 . 104.6(3) yes
C35 . P2 . C41 . 105.1(3) yes
F1 . P3 . F2 . 86.7(5) yes
F1 . P3 . F3 . 87.6(5) yes
F2 . P3 . F3 . 91.6(4) yes
F1 . P3 . F4 . 92.0(7) yes
F2 . P3 . F4 . 177.0(6) yes
F3 . P3 . F4 . 91.1(4) yes
F1 . P3 . F5 . 91.9(5) yes
F2 . P3 . F5 . 88.5(3) yes
F3 . P3 . F5 . 179.5(6) yes
F4 . P3 . F5 . 88.8(4) yes
F1 . P3 . F6 . 174.8(6) yes
F2 . P3 . F6 . 88.1(6) yes
F3 . P3 . F6 . 92.0(6) yes
F4 . P3 . F6 . 93.2(6) yes
F5 . P3 . F6 . 88.5(5) yes
C28 . O1 . C29 . 117.3(5) yes
Cu1 . N1 . C1 . 128.1(3) yes
Cu1 . N1 . C5 . 111.5(3) yes
C1 . N1 . C5 . 119.99(3) yes
Br1 . C1 . N1 . 114.7(3) yes
Br1 . C1 . C2 . 125.0(3) yes
N1 . C1 . C2 . 120.00(3) yes
C1 . C2 . C3 . 120.01(4) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . C4 . 119.99(3) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 120.00(3) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . N1 . 120.01(4) yes
C4 . C5 . C6 . 123.3(4) yes
N1 . C5 . C6 . 116.6(4) yes
Cu1 . N2 . C6 . 110.6(3) yes
Cu1 . N2 . C10 . 125.9(3) yes
C6 . N2 . C10 . 120.00(3) yes
C5 . C6 . N2 . 115.4(4) yes
C5 . C6 . C7 . 124.6(4) yes
N2 . C6 . C7 . 119.99(3) yes
C6 . C7 . C8 . 120.01(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 120.00(3) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 119.99(3) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 119.9 no
N2 . C10 . C9 . 120.01(3) yes
N2 . C10 . H101 . 120.0 no
C9 . C10 . H101 . 120.0 no
P1 . C11 . C12 . 119.1(4) yes
P1 . C11 . C16 . 120.9(4) yes
C12 . C11 . C16 . 120.00(3) yes
C11 . C12 . C13 . 120.00(3) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.00(4) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 119.9 no
C13 . C14 . C15 . 120.00(4) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.00(3) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C11 . C16 . C15 . 120.00(4) yes
C11 . C16 . H161 . 120.0 no
C15 . C16 . H161 . 120.0 no
P1 . C17 . C18 . 117.5(2) yes
P1 . C17 . C22 . 122.3(2) yes
C18 . C17 . C22 . 119.998(3) yes
C17 . C18 . C19 . 119.997(3) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.01(2) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.00(2) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 119.997(3) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.0 no
C17 . C22 . C21 . 120.00(2) yes
C17 . C22 . H221 . 119.9 no
C21 . C22 . H221 . 120.1 no
P1 . C23 . C24 . 122.6(3) yes
P1 . C23 . C28 . 117.4(3) yes
C24 . C23 . C28 . 120.00(3) yes
C23 . C24 . C25 . 120.00(3) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.00(2) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 120.000(8) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.00(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C23 . 120.00(2) yes
C27 . C28 . O1 . 117.8(5) yes
C23 . C28 . O1 . 122.1(5) yes
O1 . C29 . C30 . 122.6(6) yes
O1 . C29 . C34 . 117.3(6) yes
C30 . C29 . C34 . 120.01(4) yes
C29 . C30 . C31 . 120.00(4) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.00(4) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.00(3) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 120.00(4) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.9 no
P2 . C34 . C29 . 118.0(4) yes
P2 . C34 . C33 . 119.9(4) yes
C29 . C34 . C33 . 120.00(3) yes
P2 . C35 . C36 . 116.3(3) yes
P2 . C35 . C40 . 122.0(3) yes
C36 . C35 . C40 . 120.00(3) yes
C35 . C36 . C37 . 119.99(3) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.01(3) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.00(3) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 119.99(3) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 120.1 no
C35 . C40 . C39 . 120.01(3) yes
C35 . C40 . H401 . 120.2 no
C39 . C40 . H401 . 119.8 no
P2 . C41 . C42 . 117.6(3) yes
P2 . C41 . C46 . 121.8(3) yes
C42 . C41 . C46 . 120.00(3) yes
C41 . C42 . C43 . 120.00(3) yes
C41 . C42 . H421 . 120.2 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 119.993(13) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 120.00(2) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.00(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C41 . 119.993(13) yes
C45 . C46 . H461 . 119.9 no
C41 . C46 . H461 . 120.1 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
C8 . H81 . C44 2_566 161 0.95 2.53 3.439(8) yes
C8 . H81 . C45 2_566 133 0.95 2.60 3.323(8) yes
C33 . H331 . C46 . 130 0.95 2.58 3.278(8) yes
C40 . H401 . O1 . 121 0.95 2.32 2.920(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
6 6 1 x .
-4 14 7 x .
-2 15 7 x .
2 16 11 x .
-2 14 3 x .
12 7 12 x .
12 3 17 x .
-6 12 3 x .
-3 9 6 x .
17 5 16 x .
11 5 15 x .
13 11 7 x .
-3 4 2 x .
7 7 1 x .
4 1 2 x .
12 9 11 x .
0 13 4 x .
-2 4 3 x .
3 13 1 x .
3 1 11 x .
13 14 10 x .
12 14 3 x .
-7 18 4 x .
15 4 19 x .
-7 17 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_sk58_04
_database_code_depnum_ccdc_archive 'CCDC 1584753'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 35 kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_04x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;


# start Validation Reply Form
_vrf_PLAT029_sk58_04             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.377 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_sk58_04             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3715 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   14.765(8)
_cell_length_b                   12.9897(9)
_cell_length_c                   18.629(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.14(5)
_cell_angle_gamma                90
_cell_volume                     3570(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.46 Fooo =   1580.00 Mu =     19.22 M =    784.94
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.83 FOOO =   1984.00 Mu =     19.43 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      1.6330
_cell_measurement_theta_max      22.6290
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.943

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.13168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.611
_oxdiff_exptl_absorpt_empirical_full_max 5.615
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 18 kbar structure)'
_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      293
_diffrn_ambient_pressure         3500000

_diffrn_reflns_number            22406
_reflns_number_total             4883
_diffrn_reflns_av_R_equivalents  0.106
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4883 
# Theoretical number of reflections is about 30272 


_diffrn_reflns_theta_min         1.628
_diffrn_reflns_theta_max         22.781
_diffrn_measured_fraction_theta_max 0.322

_diffrn_reflns_theta_full        17.085
_diffrn_measured_fraction_theta_full 0.377


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -9
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.80

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

_refine_diff_density_min         -1.00
_refine_diff_density_max         0.88


# 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         4859
_refine_ls_number_restraints     613
_refine_ls_number_parameters     445
_oxford_refine_ls_R_factor_ref   0.1160
_refine_ls_wR_factor_ref         0.0920
_refine_ls_goodness_of_fit_ref   1.1467
_refine_ls_shift/su_max          0.0006267
_refine_ls_shift/su_mean         0.0000307


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4859
_refine_ls_R_factor_all          0.1160
_refine_ls_wR_factor_all         0.0920

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2802
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_gt          0.0765

# 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    noref #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: 
 170. 175. 45.4 
;

# 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 0.20298(10) 0.73724(5) 0.52767(7) 0.0285 1.0000 Uani . U . . . .
P1 P 0.3245(2) 0.83257(11) 0.53351(15) 0.0261 1.0000 Uani . U . . . .
P2 P 0.2112(2) 0.59716(11) 0.59551(16) 0.0269 1.0000 Uani . U . . . .
P3 P 0.2453(3) 1.20490(15) 0.72267(19) 0.0389 1.0000 Uani . U . . . .
Br1 Br 0.11474(10) 0.93392(5) 0.62515(7) 0.0473 1.0000 Uani . U . . . .
F1 F 0.3133(8) 1.1264(4) 0.6829(5) 0.0876 1.0000 Uani . U . . . .
F2 F 0.2756(6) 1.1541(3) 0.7958(4) 0.0647 1.0000 Uani . U . . . .
F3 F 0.1636(6) 1.1252(3) 0.7127(4) 0.0640 1.0000 Uani . U . . . .
F4 F 0.2169(6) 1.2583(4) 0.6510(4) 0.1040 1.0000 Uani . U . . . .
F5 F 0.3265(6) 1.2863(3) 0.7335(4) 0.0519 1.0000 Uani . U . . . .
F6 F 0.1798(7) 1.2815(3) 0.7640(5) 0.0859 1.0000 Uani . U . . . .
O1 O 0.3835(5) 0.6082(3) 0.5277(4) 0.0257 1.0000 Uani . U . . . .
N1 N 0.0808(4) 0.8072(3) 0.5110(3) 0.0271 1.0000 Uani G U . . . .
C1 C 0.0394(4) 0.8777(3) 0.5554(3) 0.0396 1.0000 Uani G U . . . .
C2 C -0.0499(4) 0.9070(4) 0.5409(3) 0.0476 1.0000 Uani G U . . . .
C3 C -0.0979(4) 0.8659(4) 0.4820(4) 0.0463 1.0000 Uani G U . . . .
C4 C -0.0565(4) 0.7954(4) 0.4376(3) 0.0517 1.0000 Uani G U . . . .
C5 C 0.0329(4) 0.7661(3) 0.4521(3) 0.0307 1.0000 Uani G U . . . .
N2 N 0.1739(4) 0.6856(3) 0.4260(3) 0.0284 1.0000 Uani G U . . . .
C6 C 0.0812(4) 0.6919(3) 0.4107(3) 0.0341 1.0000 Uani G U . . . .
C7 C 0.0417(4) 0.6316(4) 0.3564(3) 0.0429 1.0000 Uani G U . . . .
C8 C 0.0949(4) 0.5650(3) 0.3175(3) 0.0541 1.0000 Uani G U . . . .
C9 C 0.1875(4) 0.5587(3) 0.3329(3) 0.0501 1.0000 Uani G U . . . .
C10 C 0.2271(4) 0.6190(3) 0.3872(3) 0.0315 1.0000 Uani G U . . . .
C11 C 0.3812(4) 0.8662(3) 0.6188(3) 0.0287 1.0000 Uani G U . . . .
C12 C 0.3351(4) 0.8562(3) 0.6821(4) 0.0401 1.0000 Uani G U . . . .
C13 C 0.3777(5) 0.8823(4) 0.7474(3) 0.0542 1.0000 Uani G U . . . .
C14 C 0.4664(5) 0.9184(4) 0.7493(3) 0.0562 1.0000 Uani G U . . . .
C15 C 0.5125(4) 0.9284(3) 0.6860(4) 0.0498 1.0000 Uani G U . . . .
C16 C 0.4699(4) 0.9024(3) 0.6207(3) 0.0353 1.0000 Uani G U . . . .
C17 C 0.3076(5) 0.9540(2) 0.4867(3) 0.0271 1.0000 Uani G U . . . .
C18 C 0.2749(6) 0.9500(2) 0.4158(3) 0.0458 1.0000 Uani G U . . . .
C19 C 0.2696(6) 1.0395(3) 0.3750(3) 0.0436 1.0000 Uani G U . . . .
C20 C 0.2970(6) 1.1330(2) 0.4050(3) 0.0333 1.0000 Uani G U . . . .
C21 C 0.3297(6) 1.1369(2) 0.4759(3) 0.0273 1.0000 Uani G U . . . .
C22 C 0.3350(6) 1.0474(3) 0.5168(3) 0.0228 1.0000 Uani G U . . . .
C23 C 0.4194(4) 0.7770(3) 0.4803(3) 0.0269 1.0000 Uani G U . . . .
C24 C 0.4690(4) 0.8365(2) 0.4338(3) 0.0310 1.0000 Uani G U . . . .
C25 C 0.5341(4) 0.7906(4) 0.3923(3) 0.0353 1.0000 Uani G U . . . .
C26 C 0.5497(4) 0.6853(4) 0.3973(3) 0.0335 1.0000 Uani G U . . . .
C27 C 0.5001(4) 0.6258(2) 0.4439(3) 0.0316 1.0000 Uani G U . . . .
C28 C 0.4350(4) 0.6717(3) 0.4854(3) 0.0253 1.0000 Uani G U . . . .
C29 C 0.3986(5) 0.6148(3) 0.6000(3) 0.0257 1.0000 Uani G U . . . .
C30 C 0.4810(4) 0.6437(3) 0.6324(3) 0.0361 1.0000 Uani G U . . . .
C31 C 0.4887(4) 0.6554(3) 0.7066(3) 0.0382 1.0000 Uani G U . . . .
C32 C 0.4141(5) 0.6380(3) 0.7483(3) 0.0406 1.0000 Uani G U . . . .
C33 C 0.3317(4) 0.6091(3) 0.7158(3) 0.0295 1.0000 Uani G U . . . .
C34 C 0.3239(4) 0.5975(3) 0.6416(3) 0.0237 1.0000 Uani G U . . . .
C35 C 0.1958(4) 0.4806(3) 0.5412(3) 0.0318 1.0000 Uani G U . . . .
C36 C 0.1073(4) 0.4604(3) 0.5172(3) 0.0422 1.0000 Uani G U . . . .
C37 C 0.0908(4) 0.3922(3) 0.4607(3) 0.0424 1.0000 Uani G U . . . .
C38 C 0.1628(5) 0.3441(3) 0.4283(3) 0.0346 1.0000 Uani G U . . . .
C39 C 0.2513(4) 0.3642(3) 0.4523(3) 0.0416 1.0000 Uani G U . . . .
C40 C 0.2678(4) 0.4325(3) 0.5088(3) 0.0407 1.0000 Uani G U . . . .
C41 C 0.1345(4) 0.5845(3) 0.6678(3) 0.0289 1.0000 Uani G U . . . .
C42 C 0.0833(5) 0.6704(2) 0.6848(4) 0.0372 1.0000 Uani G U . . . .
C43 C 0.0354(4) 0.6717(3) 0.7477(4) 0.0424 1.0000 Uani G U . . . .
C44 C 0.0386(5) 0.5871(4) 0.7934(3) 0.0441 1.0000 Uani G U . . . .
C45 C 0.0897(5) 0.5013(3) 0.7764(3) 0.0417 1.0000 Uani G U . . . .
C46 C 0.1377(4) 0.5000(3) 0.7136(4) 0.0338 1.0000 Uani G U . . . .
H21 H -0.0784 0.9550 0.5713 0.0577 1.0000 Uiso . . . . . .
H31 H -0.1593 0.8856 0.4724 0.0573 1.0000 Uiso . . . . . .
H41 H -0.0896 0.7670 0.3976 0.0641 1.0000 Uiso . . . . . .
H71 H -0.0219 0.6359 0.3460 0.0546 1.0000 Uiso . . . . . .
H81 H 0.0676 0.5237 0.2805 0.0672 1.0000 Uiso . . . . . .
H91 H 0.2236 0.5131 0.3065 0.0628 1.0000 Uiso . . . . . .
H101 H 0.2901 0.6146 0.3978 0.0398 1.0000 Uiso . . . . . .
H121 H 0.2744 0.8312 0.6809 0.0485 1.0000 Uiso . . . . . .
H131 H 0.3461 0.8751 0.7908 0.0657 1.0000 Uiso . . . . . .
H141 H 0.4953 0.9361 0.7940 0.0681 1.0000 Uiso . . . . . .
H151 H 0.5728 0.9533 0.6874 0.0597 1.0000 Uiso . . . . . .
H161 H 0.5011 0.9095 0.5775 0.0424 1.0000 Uiso . . . . . .
H181 H 0.2563 0.8862 0.3951 0.0572 1.0000 Uiso . . . . . .
H191 H 0.2473 1.0369 0.3264 0.0529 1.0000 Uiso . . . . . .
H201 H 0.2933 1.1942 0.3770 0.0414 1.0000 Uiso . . . . . .
H211 H 0.3483 1.2008 0.4964 0.0339 1.0000 Uiso . . . . . .
H221 H 0.3573 1.0501 0.5651 0.0298 1.0000 Uiso . . . . . .
H241 H 0.4582 0.9084 0.4304 0.0385 1.0000 Uiso . . . . . .
H251 H 0.5678 0.8312 0.3606 0.0438 1.0000 Uiso . . . . . .
H261 H 0.5940 0.6538 0.3692 0.0421 1.0000 Uiso . . . . . .
H271 H 0.5105 0.5537 0.4476 0.0399 1.0000 Uiso . . . . . .
H301 H 0.5320 0.6556 0.6041 0.0453 1.0000 Uiso . . . . . .
H311 H 0.5450 0.6752 0.7290 0.0478 1.0000 Uiso . . . . . .
H321 H 0.4192 0.6461 0.7991 0.0506 1.0000 Uiso . . . . . .
H331 H 0.2805 0.5974 0.7444 0.0373 1.0000 Uiso . . . . . .
H361 H 0.0580 0.4931 0.5395 0.0524 1.0000 Uiso . . . . . .
H371 H 0.0303 0.3783 0.4444 0.0523 1.0000 Uiso . . . . . .
H381 H 0.1515 0.2975 0.3898 0.0443 1.0000 Uiso . . . . . .
H391 H 0.3005 0.3316 0.4302 0.0516 1.0000 Uiso . . . . . .
H401 H 0.3282 0.4464 0.5253 0.0513 1.0000 Uiso . . . . . .
H421 H 0.0811 0.7281 0.6534 0.0461 1.0000 Uiso . . . . . .
H431 H 0.0005 0.7304 0.7592 0.0526 1.0000 Uiso . . . . . .
H441 H 0.0059 0.5882 0.8363 0.0549 1.0000 Uiso . . . . . .
H451 H 0.0919 0.4436 0.8077 0.0522 1.0000 Uiso . . . . . .
H461 H 0.1725 0.4413 0.7019 0.0426 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.169(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 . 2.180(3) yes
Cu1 . P2 . 2.216(2) yes
Cu1 . N1 . 2.033(5) yes
Cu1 . N2 . 2.039(4) yes
P1 . C11 . 1.820(4) yes
P1 . C17 . 1.815(3) yes
P1 . C23 . 1.890(7) yes
P2 . C34 . 1.844(5) yes
P2 . C35 . 1.831(4) yes
P2 . C41 . 1.800(9) yes
P3 . F1 . 1.629(12) yes
P3 . F2 . 1.563(6) yes
P3 . F3 . 1.595(7) yes
P3 . F4 . 1.549(6) yes
P3 . F5 . 1.606(7) yes
P3 . F6 . 1.605(11) yes
Br1 . C1 . 1.831(3) yes
O1 . C28 . 1.386(9) yes
O1 . C29 . 1.359(7) yes
N1 . C1 . 1.3901(4) yes
N1 . C5 . 1.3901(6) yes
C1 . C2 . 1.3901(7) yes
C2 . C3 . 1.3901(6) yes
C2 . H21 . 0.952 no
C3 . C4 . 1.3901(4) yes
C3 . H31 . 0.952 no
C4 . C5 . 1.3901(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.440(8) yes
N2 . C6 . 1.3901(7) yes
N2 . C10 . 1.3901(4) yes
C6 . C7 . 1.3901(4) yes
C7 . C8 . 1.3901(4) yes
C7 . H71 . 0.953 no
C8 . C9 . 1.3901(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.3901(4) yes
C9 . H91 . 0.947 no
C10 . H101 . 0.947 no
C11 . C12 . 1.3901(6) yes
C11 . C16 . 1.3901(6) yes
C12 . C13 . 1.3901(6) yes
C12 . H121 . 0.953 no
C13 . C14 . 1.3901(6) yes
C13 . H131 . 0.953 no
C14 . C15 . 1.3902(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.3901(6) yes
C15 . H151 . 0.947 no
C16 . H161 . 0.947 no
C17 . C18 . 1.3904(6) yes
C17 . C22 . 1.39042(19) yes
C18 . C19 . 1.39011(16) yes
C18 . H181 . 0.951 no
C19 . C20 . 1.39044(19) yes
C19 . H191 . 0.952 no
C20 . C21 . 1.3904(6) yes
C20 . H201 . 0.952 no
C21 . C22 . 1.39012(16) yes
C21 . H211 . 0.949 no
C22 . H221 . 0.948 no
C23 . C24 . 1.3901(5) yes
C23 . C28 . 1.39008(9) yes
C24 . C25 . 1.3901(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.39010(9) yes
C25 . H251 . 0.946 no
C26 . C27 . 1.3901(5) yes
C26 . H261 . 0.946 no
C27 . C28 . 1.3901(6) yes
C27 . H271 . 0.950 no
C29 . C30 . 1.3902(7) yes
C29 . C34 . 1.3902(7) yes
C30 . C31 . 1.3902(5) yes
C30 . H301 . 0.948 no
C31 . C32 . 1.3902(7) yes
C31 . H311 . 0.951 no
C32 . C33 . 1.3902(7) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.3902(5) yes
C33 . H331 . 0.952 no
C35 . C36 . 1.3901(7) yes
C35 . C40 . 1.3901(6) yes
C36 . C37 . 1.3900(3) yes
C36 . H361 . 0.951 no
C37 . C38 . 1.3901(6) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.3901(7) yes
C38 . H381 . 0.948 no
C39 . C40 . 1.3900(3) yes
C39 . H391 . 0.949 no
C40 . H401 . 0.950 no
C41 . C42 . 1.3903(3) yes
C41 . C46 . 1.39031(19) yes
C42 . C43 . 1.3903(6) yes
C42 . H421 . 0.951 no
C43 . C44 . 1.39030(19) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.3903(3) yes
C44 . H441 . 0.949 no
C45 . C46 . 1.3903(6) yes
C45 . H451 . 0.949 no
C46 . H461 . 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 . 114.23(9) yes
P1 . Cu1 . N1 . 118.52(14) yes
P2 . Cu1 . N1 . 118.9(2) yes
P1 . Cu1 . N2 . 112.2(2) yes
P2 . Cu1 . N2 . 105.36(13) yes
N1 . Cu1 . N2 . 81.4(2) yes
Cu1 . P1 . C11 . 122.1(3) yes
Cu1 . P1 . C17 . 111.8(2) yes
C11 . P1 . C17 . 105.10(19) yes
Cu1 . P1 . C23 . 112.47(17) yes
C11 . P1 . C23 . 102.9(3) yes
C17 . P1 . C23 . 99.9(4) yes
Cu1 . P2 . C34 . 107.1(2) yes
Cu1 . P2 . C35 . 111.17(19) yes
C34 . P2 . C35 . 110.5(3) yes
Cu1 . P2 . C41 . 118.6(2) yes
C34 . P2 . C41 . 103.5(3) yes
C35 . P2 . C41 . 105.6(3) yes
F1 . P3 . F2 . 88.3(4) yes
F1 . P3 . F3 . 91.0(4) yes
F2 . P3 . F3 . 91.0(4) yes
F1 . P3 . F4 . 92.3(6) yes
F2 . P3 . F4 . 178.2(3) yes
F3 . P3 . F4 . 90.7(3) yes
F1 . P3 . F5 . 89.9(5) yes
F2 . P3 . F5 . 88.9(3) yes
F3 . P3 . F5 . 179.0(5) yes
F4 . P3 . F5 . 89.4(3) yes
F1 . P3 . F6 . 178.3(4) yes
F2 . P3 . F6 . 90.1(5) yes
F3 . P3 . F6 . 89.5(5) yes
F4 . P3 . F6 . 89.3(5) yes
F5 . P3 . F6 . 89.5(4) yes
C28 . O1 . C29 . 117.0(5) yes
Cu1 . N1 . C1 . 127.6(2) yes
Cu1 . N1 . C5 . 111.8(2) yes
C1 . N1 . C5 . 120.00(3) yes
Br1 . C1 . N1 . 114.6(3) yes
Br1 . C1 . C2 . 125.1(3) yes
N1 . C1 . C2 . 120.00(3) yes
C1 . C2 . C3 . 120.00(4) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 120.00(3) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 120.00(3) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.2 no
N1 . C5 . C4 . 120.00(3) yes
N1 . C5 . C6 . 115.6(3) yes
C4 . C5 . C6 . 124.4(3) yes
Cu1 . N2 . C6 . 110.1(3) yes
Cu1 . N2 . C10 . 125.8(3) yes
C6 . N2 . C10 . 120.00(3) yes
C5 . C6 . N2 . 115.6(3) yes
C5 . C6 . C7 . 124.3(3) yes
N2 . C6 . C7 . 120.00(3) yes
C6 . C7 . C8 . 120.00(4) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 120.00(3) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 120.2 no
C8 . C9 . C10 . 120.00(3) yes
C8 . C9 . H91 . 119.9 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . N2 . 120.00(4) yes
C9 . C10 . H101 . 120.1 no
N2 . C10 . H101 . 119.9 no
P1 . C11 . C12 . 119.6(4) yes
P1 . C11 . C16 . 120.4(4) yes
C12 . C11 . C16 . 120.00(4) yes
C11 . C12 . C13 . 120.00(4) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.00(4) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 120.00(4) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 120.00(4) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C11 . 120.00(4) yes
C15 . C16 . H161 . 120.1 no
C11 . C16 . H161 . 119.9 no
P1 . C17 . C18 . 117.5(2) yes
P1 . C17 . C22 . 122.2(2) yes
C18 . C17 . C22 . 120.014(7) yes
C17 . C18 . C19 . 119.991(7) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.00(2) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.01(2) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 119.991(7) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 120.1 no
C17 . C22 . C21 . 120.00(2) yes
C17 . C22 . H221 . 120.0 no
C21 . C22 . H221 . 120.0 no
P1 . C23 . C24 . 122.2(3) yes
P1 . C23 . C28 . 117.7(3) yes
C24 . C23 . C28 . 120.00(3) yes
C23 . C24 . C25 . 120.00(3) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.00(2) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.000(8) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.00(3) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 119.7 no
C23 . C28 . C27 . 120.000(8) yes
C23 . C28 . O1 . 122.1(5) yes
C27 . C28 . O1 . 117.8(5) yes
O1 . C29 . C30 . 123.8(5) yes
O1 . C29 . C34 . 116.1(5) yes
C30 . C29 . C34 . 120.00(4) yes
C29 . C30 . C31 . 120.00(4) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 120.00(5) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.00(4) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 120.00(4) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 120.0 no
P2 . C34 . C29 . 117.4(3) yes
P2 . C34 . C33 . 120.2(3) yes
C29 . C34 . C33 . 120.00(4) yes
P2 . C35 . C36 . 115.5(3) yes
P2 . C35 . C40 . 122.0(3) yes
C36 . C35 . C40 . 120.01(3) yes
C35 . C36 . C37 . 120.00(3) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 120.00(4) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.01(3) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 120.00(3) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 119.9 no
C35 . C40 . C39 . 120.00(3) yes
C35 . C40 . H401 . 119.9 no
C39 . C40 . H401 . 120.1 no
P2 . C41 . C42 . 117.4(3) yes
P2 . C41 . C46 . 121.5(3) yes
C42 . C41 . C46 . 120.00(3) yes
C41 . C42 . C43 . 120.00(3) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 120.000(15) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.00(2) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 120.00(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.0 no
C41 . C46 . C45 . 120.00(2) yes
C41 . C46 . H461 . 120.0 no
C45 . C46 . H461 . 120.0 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
C8 . H81 . C44 2_566 164 0.95 2.50 3.428(8) yes
C8 . H81 . C45 2_566 137 0.95 2.54 3.298(8) yes
C13 . H131 . C10 4_565 164 0.95 2.56 3.487(8) yes
C14 . H141 . C26 4_565 128 0.95 2.59 3.267(8) yes
C19 . H191 . C45 4_564 130 0.95 2.52 3.216(8) yes
C32 . H321 . C24 4_565 168 0.95 2.60 3.535(8) yes
C32 . H321 . C25 4_565 138 0.95 2.52 3.292(8) yes
C33 . H331 . C46 . 129 0.95 2.51 3.194(8) yes
C40 . H401 . O1 . 121 0.95 2.26 2.866(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
6 6 1 x .
9 10 6 x .
1 2 10 x .
13 13 6 x .
-2 10 10 x .
12 10 6 x .
10 3 6 x .
2 0 4 x .
-4 9 4 x .
5 8 10 x .
-7 14 1 x .
0 4 0 x .
-7 8 1 x .
9 10 3 x .
-5 9 1 x .
-4 12 5 x .
10 2 6 x .
11 11 6 x .
0 2 5 x .
2 1 3 x .
1 1 2 x .
17 5 17 x .
0 14 9 x .
3 3 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_sk58_01
_database_code_depnum_ccdc_archive 'CCDC 1584757'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
# 1.6kbar dataset
_audit_creation_date             2017-11-07
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'sk58_01x_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
;


# start Validation Reply Form

_vrf_PLAT029_sk58_01             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.396 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT026_sk58_01             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 			36 %
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   15.459(10)
_cell_length_b                   14.2430(12)
_cell_length_c                   19.413(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.03(6)
_cell_angle_gamma                90
_cell_volume                     4274(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.0067 0.0045 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 0.0502 0.0434 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 0.2947 0.6374 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'
Br 0.2696 1.2868 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C50 H40 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.61 Fooo =   2100.00 Mu =     16.27 M =   1035.24
# Found Formula = C46 H35 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.53 FOOO =   1984.00 Mu =     16.23 M =    982.16

_chemical_formula_sum            'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C46 H35 Br1 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         982.16


_cell_measurement_reflns_used    2620
_cell_measurement_theta_min      1.7260
_cell_measurement_theta_max      22.6640
_cell_measurement_temperature    293

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.04

_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.623

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.03299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.513
_oxdiff_exptl_absorpt_empirical_full_max 17.338
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form ambient pressure structure)'
_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      293
_diffrn_ambient_pressure         160000

_diffrn_reflns_number            26697
_reflns_number_total             6179
_diffrn_reflns_av_R_equivalents  0.157
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6179 
# Theoretical number of reflections is about 36577 


_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         22.855
_diffrn_measured_fraction_theta_max 0.338

_diffrn_reflns_theta_full        17.141
_diffrn_measured_fraction_theta_full 0.396


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -18
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.81
_oxford_diffrn_Wilson_scale      1.76

_atom_sites_solution_primary     direct #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         1.19


# 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         6128
_refine_ls_number_restraints     584
_refine_ls_number_parameters     541
_oxford_refine_ls_R_factor_ref   0.2093
_refine_ls_wR_factor_ref         0.3641
_refine_ls_goodness_of_fit_ref   1.0817
_refine_ls_shift/su_max          0.0041958
_refine_ls_shift/su_mean         0.0010144


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6131
_refine_ls_R_factor_all          0.2096
_refine_ls_wR_factor_all         0.3663

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2242
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_gt          0.2125

# 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: 
 6.55 7.85 1.79 
;

# 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 0.21191(19) 0.26898(10) 0.47874(13) 0.0487 1.0000 Uani . U . . . .
Br1 Br 0.1112(2) 0.08588(12) 0.38739(15) 0.0844 1.0000 Uani . U . . . .
P1 P 0.3277(4) 0.1733(2) 0.4788(3) 0.0488 1.0000 Uani . U . . . .
P2 P 0.2243(5) 0.3973(2) 0.4103(3) 0.0505 1.0000 Uani . U . . . .
P3 P 0.2240(7) -0.2071(4) 0.2761(5) 0.0837 1.0000 Uani . U . . . .
F1 F 0.204(4) -0.190(2) 0.1983(18) 0.2436 1.0000 Uani . U . . . .
F2 F 0.150(2) -0.2721(10) 0.2935(16) 0.1774 1.0000 Uani . U . . . .
F3 F 0.1642(18) -0.1220(9) 0.2914(15) 0.1565 1.0000 Uani . U . . . .
F4 F 0.271(2) -0.2948(11) 0.2554(13) 0.1835 1.0000 Uani . U . . . .
F5 F 0.238(3) -0.2141(19) 0.3551(14) 0.1889 1.0000 Uani . U . . . .
F6 F 0.302(2) -0.1411(14) 0.270(2) 0.1896 1.0000 Uani . U . . . .
O1 O 0.3849(12) 0.3746(6) 0.4881(8) 0.0556 1.0000 Uani . U . . . .
N1 N 0.0926(14) 0.2078(8) 0.4970(10) 0.0563 1.0000 Uani . U . . . .
N2 N 0.1841(14) 0.3264(8) 0.5765(9) 0.0512 1.0000 Uani . U . . . .
C1 C 0.0491(19) 0.1423(10) 0.4597(13) 0.0613 1.0000 Uani . U . . . .
C2 C -0.034(2) 0.1095(12) 0.4733(15) 0.0766 1.0000 Uani . U . . . .
C3 C -0.076(2) 0.1465(14) 0.5308(16) 0.0882 1.0000 Uani . U . . . .
C4 C -0.032(2) 0.2154(12) 0.5707(16) 0.0788 1.0000 Uani . U . . . .
C5 C 0.0495(18) 0.2466(10) 0.5536(13) 0.0672 1.0000 Uani . U . . . .
C6 C 0.0978(18) 0.3153(10) 0.5923(12) 0.0625 1.0000 Uani . U . . . .
C7 C 0.058(2) 0.3737(11) 0.6423(13) 0.0699 1.0000 Uani . U . . . .
C8 C 0.113(2) 0.4376(12) 0.6780(15) 0.0835 1.0000 Uani . U . . . .
C9 C 0.2001(19) 0.4452(11) 0.6621(13) 0.0754 1.0000 Uani . U . . . .
C10 C 0.232(2) 0.3895(11) 0.6107(13) 0.0605 1.0000 Uani . U . . . .
C11 C 0.3809(18) 0.1499(9) 0.3970(11) 0.0501 1.0000 Uani . U . . . .
C12 C 0.337(2) 0.1661(11) 0.3361(13) 0.0637 1.0000 Uani . U . . . .
C13 C 0.380(2) 0.1507(14) 0.2748(15) 0.0769 1.0000 Uani . U . . . .
C14 C 0.460(3) 0.1187(13) 0.2706(15) 0.0760 1.0000 Uani . U . . . .
C15 C 0.506(2) 0.0999(13) 0.3308(15) 0.0763 1.0000 Uani . U . . . .
C16 C 0.4671(19) 0.1147(11) 0.3957(12) 0.0627 1.0000 Uani . U . . . .
C17 C 0.3069(16) 0.0603(8) 0.5169(10) 0.0475 1.0000 Uani . U . . . .
C18 C 0.2745(19) 0.0563(10) 0.5845(12) 0.0669 1.0000 Uani . U . . . .
C19 C 0.2613(18) -0.0312(10) 0.6164(12) 0.0651 1.0000 Uani . U . . . .
C20 C 0.2798(18) -0.1139(10) 0.5820(13) 0.0540 1.0000 Uani . U . . . .
C21 C 0.3107(17) -0.1107(9) 0.5158(12) 0.0540 1.0000 Uani . U . . . .
C22 C 0.3248(16) -0.0264(8) 0.4832(11) 0.0499 1.0000 Uani . U . . . .
C23 C 0.4198(18) 0.2195(9) 0.5339(12) 0.0493 1.0000 Uani . U . . . .
C24 C 0.470(2) 0.1654(11) 0.5764(14) 0.0593 1.0000 Uani . U . . . .
C25 C 0.539(2) 0.2010(14) 0.6164(14) 0.0655 1.0000 Uani . U . . . .
C26 C 0.557(2) 0.2998(14) 0.6167(15) 0.0709 1.0000 Uani . U . . . .
C27 C 0.503(3) 0.3544(14) 0.5696(16) 0.0655 1.0000 Uani . U . . . .
C28 C 0.438(2) 0.3162(10) 0.5295(13) 0.0497 1.0000 Uani . U . . . .
C29 C 0.4042(18) 0.3829(9) 0.4181(12) 0.0522 1.0000 Uani . U . . . .
C30 C 0.4879(19) 0.3714(11) 0.3948(13) 0.0663 1.0000 Uani . U . . . .
C31 C 0.502(2) 0.3833(14) 0.3256(16) 0.0711 1.0000 Uani . U . . . .
C32 C 0.435(2) 0.4023(12) 0.2777(15) 0.0657 1.0000 Uani . U . . . .
C33 C 0.3506(18) 0.4164(9) 0.3044(11) 0.0608 1.0000 Uani . U . . . .
C34 C 0.3344(19) 0.4034(9) 0.3760(12) 0.0507 1.0000 Uani . U . . . .
C35 C 0.2091(17) 0.5030(9) 0.4620(11) 0.0482 1.0000 Uani . U . . . .
C36 C 0.1259(18) 0.5222(10) 0.4841(12) 0.0624 1.0000 Uani . U . . . .
C37 C 0.107(2) 0.5953(11) 0.5272(13) 0.0626 1.0000 Uani . U . . . .
C38 C 0.179(2) 0.6519(10) 0.5501(13) 0.0618 1.0000 Uani . U . . . .
C39 C 0.2524(19) 0.6359(10) 0.5245(13) 0.0654 1.0000 Uani . U . . . .
C40 C 0.2768(19) 0.5634(10) 0.4837(12) 0.0547 1.0000 Uani . U . . . .
C41 C 0.1542(19) 0.4143(9) 0.3359(12) 0.0542 1.0000 Uani . U . . . .
C42 C 0.104(3) 0.3353(12) 0.3087(16) 0.0760 1.0000 Uani . U . . . .
C43 C 0.059(3) 0.3470(14) 0.2556(19) 0.0842 1.0000 Uani . U . . . .
C44 C 0.044(2) 0.4317(13) 0.2176(15) 0.0761 1.0000 Uani . U . . . .
C45 C 0.090(2) 0.5079(12) 0.2429(15) 0.0637 1.0000 Uani . U . . . .
C46 C 0.145(2) 0.5008(11) 0.3010(14) 0.0621 1.0000 Uani . U . . . .
H21 H -0.0597 0.0622 0.4456 0.0920 1.0000 Uiso R . . . . .
H31 H -0.1333 0.1275 0.5417 0.1055 1.0000 Uiso R . . . . .
H41 H -0.0592 0.2398 0.6108 0.0961 1.0000 Uiso R . . . . .
H71 H -0.0021 0.3706 0.6513 0.0848 1.0000 Uiso R . . . . .
H81 H 0.0895 0.4758 0.7134 0.1008 1.0000 Uiso R . . . . .
H91 H 0.2366 0.4874 0.6864 0.0903 1.0000 Uiso R . . . . .
H101 H 0.2908 0.3961 0.5983 0.0742 1.0000 Uiso R . . . . .
H121 H 0.2785 0.1880 0.3362 0.0757 1.0000 Uiso R . . . . .
H131 H 0.3505 0.1635 0.2329 0.0905 1.0000 Uiso R . . . . .
H141 H 0.4862 0.1085 0.2270 0.0891 1.0000 Uiso R . . . . .
H151 H 0.5633 0.0771 0.3285 0.0888 1.0000 Uiso R . . . . .
H161 H 0.4970 0.1020 0.4374 0.0737 1.0000 Uiso R . . . . .
H181 H 0.2629 0.1126 0.6091 0.0794 1.0000 Uiso R . . . . .
H191 H 0.2378 -0.0334 0.6616 0.0773 1.0000 Uiso R . . . . .
H201 H 0.2718 -0.1725 0.6046 0.0668 1.0000 Uiso R . . . . .
H211 H 0.3228 -0.1677 0.4923 0.0677 1.0000 Uiso R . . . . .
H221 H 0.3465 -0.0261 0.4375 0.0607 1.0000 Uiso R . . . . .
H241 H 0.4573 0.1002 0.5792 0.0713 1.0000 Uiso R . . . . .
H251 H 0.5731 0.1594 0.6433 0.0787 1.0000 Uiso R . . . . .
H261 H 0.6004 0.3273 0.6447 0.0866 1.0000 Uiso R . . . . .
H271 H 0.5127 0.4201 0.5668 0.0790 1.0000 Uiso R . . . . .
H301 H 0.5337 0.3562 0.4255 0.0786 1.0000 Uiso R . . . . .
H311 H 0.5590 0.3776 0.3088 0.0854 1.0000 Uiso R . . . . .
H321 H 0.4470 0.4062 0.2298 0.0780 1.0000 Uiso R . . . . .
H331 H 0.3051 0.4345 0.2742 0.0725 1.0000 Uiso R . . . . .
H361 H 0.0802 0.4827 0.4689 0.0767 1.0000 Uiso R . . . . .
H371 H 0.0491 0.6077 0.5417 0.0786 1.0000 Uiso R . . . . .
H381 H 0.1705 0.7006 0.5830 0.0750 1.0000 Uiso R . . . . .
H391 H 0.2963 0.6800 0.5356 0.0769 1.0000 Uiso R . . . . .
H401 H 0.3353 0.5536 0.4705 0.0671 1.0000 Uiso R . . . . .
H421 H 0.1053 0.2761 0.3312 0.0913 1.0000 Uiso R . . . . .
H431 H 0.0323 0.2924 0.2375 0.1011 1.0000 Uiso R . . . . .
H441 H 0.0073 0.4348 0.1786 0.0926 1.0000 Uiso R . . . . .
H451 H 0.0824 0.5670 0.2209 0.0789 1.0000 Uiso R . . . . .
H461 H 0.1769 0.5542 0.3161 0.0757 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10983(10)
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 . 2.250(6) yes
Cu1 . P2 . 2.268(4) yes
Cu1 . N1 . 2.071(18) yes
Cu1 . N2 . 2.110(14) yes
Br1 . C1 . 1.881(17) yes
P1 . C11 . 1.819(14) yes
P1 . C17 . 1.800(13) yes
P1 . C23 . 1.90(3) yes
P2 . C34 . 1.83(2) yes
P2 . C35 . 1.825(14) yes
P2 . C41 . 1.82(3) yes
P3 . F1 . 1.56(4) yes
P3 . F2 . 1.51(2) yes
P3 . F3 . 1.554(17) yes
P3 . F4 . 1.501(16) yes
P3 . F5 . 1.55(3) yes
P3 . F6 . 1.53(3) yes
O1 . C28 . 1.42(4) yes
O1 . C29 . 1.40(2) yes
N1 . C1 . 1.36(3) yes
N1 . C5 . 1.398(18) yes
N2 . C6 . 1.38(3) yes
N2 . C10 . 1.34(4) yes
C1 . C2 . 1.39(4) yes
C2 . C3 . 1.40(3) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.42(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.38(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.44(4) yes
C6 . C7 . 1.417(19) yes
C7 . C8 . 1.43(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.38(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.36(2) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C11 . C12 . 1.39(4) yes
C11 . C16 . 1.42(4) yes
C12 . C13 . 1.38(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.32(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.39(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.41(2) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.41(2) yes
C17 . C22 . 1.425(17) yes
C18 . C19 . 1.41(2) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.38(2) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.37(2) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(19) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.37(5) yes
C23 . C28 . 1.409(19) yes
C24 . C25 . 1.41(5) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.43(3) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.46(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.38(6) yes
C27 . H271 . 0.950 no
C29 . C30 . 1.38(3) yes
C29 . C34 . 1.38(4) yes
C30 . C31 . 1.37(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.41(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.42(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.42(3) yes
C33 . H331 . 0.950 no
C35 . C36 . 1.38(3) yes
C35 . C40 . 1.42(4) yes
C36 . C37 . 1.37(2) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.45(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.27(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.36(2) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
C41 . C42 . 1.46(4) yes
C41 . C46 . 1.41(3) yes
C42 . C43 . 1.26(6) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.43(4) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.38(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.42(5) yes
C45 . H451 . 0.950 no
C46 . H461 . 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 . 114.87(19) yes
P1 . Cu1 . N1 . 117.0(4) yes
P2 . Cu1 . N1 . 121.0(6) yes
P1 . Cu1 . N2 . 113.3(6) yes
P2 . Cu1 . N2 . 103.4(3) yes
N1 . Cu1 . N2 . 80.0(7) yes
Cu1 . P1 . C11 . 118.1(9) yes
Cu1 . P1 . C17 . 113.5(7) yes
C11 . P1 . C17 . 106.0(6) yes
Cu1 . P1 . C23 . 112.8(5) yes
C11 . P1 . C23 . 102.5(11) yes
C17 . P1 . C23 . 102.3(11) yes
Cu1 . P2 . C34 . 109.3(7) yes
Cu1 . P2 . C35 . 109.4(6) yes
C34 . P2 . C35 . 106.3(9) yes
Cu1 . P2 . C41 . 121.4(6) yes
C34 . P2 . C41 . 105.0(11) yes
C35 . P2 . C41 . 104.4(10) yes
F1 . P3 . F2 . 99(3) yes
F1 . P3 . F3 . 86.7(19) yes
F2 . P3 . F3 . 89.2(13) yes
F1 . P3 . F4 . 88.2(17) yes
F2 . P3 . F4 . 85.2(12) yes
F3 . P3 . F4 . 171.7(20) yes
F1 . P3 . F5 . 173.5(18) yes
F2 . P3 . F5 . 81.0(17) yes
F3 . P3 . F5 . 86.8(15) yes
F4 . P3 . F5 . 98.3(16) yes
F1 . P3 . F6 . 89.3(19) yes
F2 . P3 . F6 . 171(2) yes
F3 . P3 . F6 . 90.1(13) yes
F4 . P3 . F6 . 96.4(15) yes
F5 . P3 . F6 . 90(2) yes
C28 . O1 . C29 . 118.5(14) yes
Cu1 . N1 . C1 . 129.6(11) yes
Cu1 . N1 . C5 . 113.1(15) yes
C1 . N1 . C5 . 117.0(18) yes
Cu1 . N2 . C6 . 110.7(17) yes
Cu1 . N2 . C10 . 126.5(11) yes
C6 . N2 . C10 . 119.8(14) yes
Br1 . C1 . N1 . 116.0(16) yes
Br1 . C1 . C2 . 118.0(18) yes
N1 . C1 . C2 . 125.8(17) yes
C1 . C2 . C3 . 117(3) yes
C1 . C2 . H21 . 121.4 no
C3 . C2 . H21 . 121.3 no
C2 . C3 . C4 . 118(2) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 121.3 no
C3 . C4 . C5 . 121.9(18) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 118.8 no
N1 . C5 . C4 . 120(2) yes
N1 . C5 . C6 . 115.5(18) yes
C4 . C5 . C6 . 124.6(17) yes
C5 . C6 . N2 . 117.5(14) yes
C5 . C6 . C7 . 122(2) yes
N2 . C6 . C7 . 120(2) yes
C6 . C7 . C8 . 117(2) yes
C6 . C7 . H71 . 121.6 no
C8 . C7 . H71 . 121.8 no
C7 . C8 . C9 . 121.4(17) yes
C7 . C8 . H81 . 119.0 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 118(3) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 121.2 no
C9 . C10 . N2 . 124(2) yes
C9 . C10 . H101 . 118.1 no
N2 . C10 . H101 . 118.0 no
P1 . C11 . C12 . 119.4(19) yes
P1 . C11 . C16 . 120(2) yes
C12 . C11 . C16 . 120.4(16) yes
C11 . C12 . C13 . 118(3) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 124(4) yes
C12 . C13 . H131 . 118.1 no
C14 . C13 . H131 . 117.7 no
C13 . C14 . C15 . 119(2) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 121(3) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.4 no
C11 . C16 . C15 . 118(3) yes
C11 . C16 . H161 . 120.4 no
C15 . C16 . H161 . 121.9 no
P1 . C17 . C18 . 118.9(10) yes
P1 . C17 . C22 . 123.5(11) yes
C18 . C17 . C22 . 117.5(12) yes
C17 . C18 . C19 . 119.9(13) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.8(15) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 119.7(14) yes
C19 . C20 . H201 . 119.9 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 121.1(13) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 119.7 no
C17 . C22 . C21 . 121.0(14) yes
C17 . C22 . H221 . 119.6 no
C21 . C22 . H221 . 119.4 no
P1 . C23 . C24 . 124.6(16) yes
P1 . C23 . C28 . 117(2) yes
C24 . C23 . C28 . 118(3) yes
C23 . C24 . C25 . 123.7(20) yes
C23 . C24 . H241 . 118.1 no
C25 . C24 . H241 . 118.1 no
C24 . C25 . C26 . 120(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 114(4) yes
C25 . C26 . H261 . 123.0 no
C27 . C26 . H261 . 123.0 no
C26 . C27 . C28 . 124(2) yes
C26 . C27 . H271 . 117.7 no
C28 . C27 . H271 . 118.4 no
O1 . C28 . C23 . 119(3) yes
O1 . C28 . C27 . 120.6(17) yes
C23 . C28 . C27 . 120(3) yes
O1 . C29 . C30 . 121(3) yes
O1 . C29 . C34 . 115.1(17) yes
C30 . C29 . C34 . 124(2) yes
C29 . C30 . C31 . 117(3) yes
C29 . C30 . H301 . 121.3 no
C31 . C30 . H301 . 122.0 no
C30 . C31 . C32 . 124(3) yes
C30 . C31 . H311 . 118.1 no
C32 . C31 . H311 . 117.9 no
C31 . C32 . C33 . 117(2) yes
C31 . C32 . H321 . 121.4 no
C33 . C32 . H321 . 121.5 no
C32 . C33 . C34 . 120(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.4 no
P2 . C34 . C33 . 122(3) yes
P2 . C34 . C29 . 120.0(13) yes
C33 . C34 . C29 . 117.8(19) yes
P2 . C35 . C36 . 117.0(17) yes
P2 . C35 . C40 . 124.6(15) yes
C36 . C35 . C40 . 118.3(15) yes
C35 . C36 . C37 . 123(2) yes
C35 . C36 . H361 . 118.5 no
C37 . C36 . H361 . 118.6 no
C36 . C37 . C38 . 116(2) yes
C36 . C37 . H371 . 121.8 no
C38 . C37 . H371 . 121.7 no
C37 . C38 . C39 . 118.2(19) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 121.1 no
C38 . C39 . C40 . 128(3) yes
C38 . C39 . H391 . 115.8 no
C40 . C39 . H391 . 116.0 no
C35 . C40 . C39 . 115(2) yes
C35 . C40 . H401 . 122.2 no
C39 . C40 . H401 . 122.3 no
P2 . C41 . C42 . 119.7(17) yes
P2 . C41 . C46 . 124(2) yes
C42 . C41 . C46 . 117(3) yes
C41 . C42 . C43 . 119(2) yes
C41 . C42 . H421 . 120.7 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 129(3) yes
C42 . C43 . H431 . 116.0 no
C44 . C43 . H431 . 115.3 no
C43 . C44 . C45 . 113(3) yes
C43 . C44 . H441 . 123.2 no
C45 . C44 . H441 . 123.4 no
C44 . C45 . C46 . 122(2) yes
C44 . C45 . H451 . 118.6 no
C46 . C45 . H451 . 119.3 no
C45 . C46 . C41 . 120(2) yes
C45 . C46 . H461 . 120.0 no
C41 . C46 . H461 . 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
-2 1 4 x .
1 3 4 x .
-3 0 6 x .
1 3 2 x .
0 4 0 x .
-1 2 3 x .
-3 5 1 x .
-1 3 6 x .
-2 6 2 x .
1 3 1 x .
-3 0 8 x .
-3 5 4 x .
-2 0 4 x .
8 8 0 x .
-10 10 1 x .
-7 3 4 x .
-15 15 7 x .
-3 6 12 x .
-13 2 10 x .
-5 14 3 x .
2 14 9 x .
-15 16 7 x .
-14 12 17 x .
6 5 0 x .
-16 4 16 x .
-3 13 7 x .
-4 13 22 x .
3 19 6 x .
-15 13 9 x .
3 13 8 x .
-13 17 3 x .
-15 15 8 x .
-13 16 3 x .
-5 10 1 x .
-14 5 13 x .
-16 5 15 x .
-2 8 18 x .
9 18 4 x .
-2 14 2 x .
4 13 6 x .
-15 12 9 x .
-6 13 2 x .
-6 4 17 x .
0 10 14 x .
10 19 2 x .
-13 11 6 x .
-13 14 4 x .
-2 11 12 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
