# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_BRF052_123K
_database_code_depnum_ccdc_archive 'CCDC 1528551'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'BRF052_123K_0m in Pn'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;
#end of refcif 


_cell_length_a                   11.4374(8)
_cell_length_b                   13.1660(9)
_cell_length_c                   16.8565(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.647(3)
_cell_angle_gamma                90
_cell_volume                     2509.5(3)

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

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


_cell_formula_units_Z            2

# Given Formula = C60 H46 Cu1 F6 N2 O1 P3 
# Dc =      1.43 Fooo =   1112.00 Mu =     20.86 M =   1081.49
# Found Formula = C59 H46 Cu1 F6 N2 O1 P3 
# Dc =      1.42 FOOO =   1100.00 Mu =     20.79 M =   1069.48

_chemical_formula_sum            'C59 H46 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C59 H46 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1069.48


_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       yellow
_exptl_crystal_colour            plate
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    2.079

# Sheldrick geometric approximatio 0.85 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.94
_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            16429
_reflns_number_total             7635
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 7635 
# Number of reflections with Friedels Law is 4558 
# Theoretical number of reflections is about 4741 


_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         69.797
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              -20
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.47
_refine_diff_density_max         1.09


# 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         7589
_refine_ls_number_restraints     2
_refine_ls_number_parameters     650
_oxford_refine_ls_R_factor_ref   0.0476
_refine_ls_wR_factor_ref         0.1121
_refine_ls_goodness_of_fit_ref   0.7142
_refine_ls_shift/su_max          0.0008991
_refine_ls_shift/su_mean         0.0000519


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7589
_refine_ls_R_factor_all          0.0476
_refine_ls_wR_factor_all         0.1121

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7511
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.1120

_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_abs_structure_details 'Flack (1983), 3077 Friedel-pairs'
# 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 ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.76 6.14 1.71 
;

# 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 -0.8868(5) -0.9255(3) -0.6144(3) 0.0392 1.0000 Uani . . . . . .
C2 C -0.8743(5) -0.9467(4) -0.6930(3) 0.0449 1.0000 Uani . . . . . .
C3 C -0.9761(5) -0.9676(3) -0.7489(3) 0.0434 1.0000 Uani . . . . . .
C4 C -0.9693(6) -0.9834(4) -0.8326(4) 0.0539 1.0000 Uani . . . . . .
C5 C -1.0710(6) -1.0022(4) -0.8841(3) 0.0572 1.0000 Uani . . . . . .
C6 C -1.1798(6) -1.0070(4) -0.8561(3) 0.0531 1.0000 Uani . . . . . .
C7 C -1.1915(5) -0.9909(4) -0.7772(3) 0.0466 1.0000 Uani . . . . . .
C8 C -1.0875(4) -0.9696(3) -0.7240(3) 0.0376 1.0000 Uani . . . . . .
C9 C -1.0967(4) -0.9505(3) -0.6398(3) 0.0376 1.0000 Uani . . . . . .
C10 C -0.9983(4) -0.9268(3) -0.5881(3) 0.0374 1.0000 Uani . . . . . .
C11 C -1.0030(4) -0.9078(3) -0.5006(2) 0.0296 1.0000 Uani . . . . . .
C12 C -1.0666(4) -0.9705(3) -0.4566(3) 0.0370 1.0000 Uani . . . . . .
C13 C -1.0562(4) -0.9571(3) -0.3744(3) 0.0357 1.0000 Uani . . . . . .
C14 C -0.9809(4) -0.8835(3) -0.3377(2) 0.0332 1.0000 Uani . . . . . .
C15 C -0.9209(4) -0.8218(3) -0.3852(2) 0.0272 1.0000 Uani . . . . . .
C16 C -0.8398(4) -0.7400(3) -0.3514(2) 0.0281 1.0000 Uani . . . . . .
C17 C -0.7855(4) -0.7404(4) -0.2714(3) 0.0364 1.0000 Uani . . . . . .
C18 C -0.7084(4) -0.6625(4) -0.2446(3) 0.0407 1.0000 Uani . . . . . .
C19 C -0.6876(4) -0.5858(4) -0.2973(3) 0.0403 1.0000 Uani . . . . . .
C20 C -0.7454(4) -0.5905(3) -0.3756(3) 0.0343 1.0000 Uani . . . . . .
C21 C -1.1737(4) -0.6585(3) -0.4389(2) 0.0312 1.0000 Uani . . . . . .
C22 C -1.1246(4) -0.6467(3) -0.3579(3) 0.0366 1.0000 Uani . . . . . .
C23 C -1.1770(6) -0.6920(4) -0.2985(3) 0.0529 1.0000 Uani . . . . . .
C24 C -1.2755(6) -0.7524(4) -0.3173(3) 0.0599 1.0000 Uani . . . . . .
C25 C -1.3248(6) -0.7648(5) -0.3973(4) 0.0642 1.0000 Uani . . . . . .
C26 C -1.2738(5) -0.7195(4) -0.4578(3) 0.0485 1.0000 Uani . . . . . .
C27 C -1.2008(4) -0.6094(3) -0.6071(2) 0.0283 1.0000 Uani . . . . . .
C28 C -1.1947(4) -0.6850(4) -0.6635(3) 0.0399 1.0000 Uani . . . . . .
C29 C -1.2746(5) -0.6886(4) -0.7345(3) 0.0518 1.0000 Uani . . . . . .
C30 C -1.3609(5) -0.6153(5) -0.7491(3) 0.0505 1.0000 Uani . . . . . .
C31 C -1.3712(4) -0.5399(4) -0.6947(3) 0.0457 1.0000 Uani . . . . . .
C32 C -1.2915(4) -0.5357(4) -0.6231(3) 0.0365 1.0000 Uani . . . . . .
C33 C -1.0800(4) -0.4728(3) -0.4908(2) 0.0277 1.0000 Uani . . . . . .
C34 C -1.1502(4) -0.4222(3) -0.4418(2) 0.0328 1.0000 Uani . . . . . .
C35 C -1.1295(5) -0.3203(3) -0.4233(3) 0.0375 1.0000 Uani . . . . . .
C36 C -1.0374(4) -0.2680(3) -0.4521(3) 0.0341 1.0000 Uani . . . . . .
C37 C -0.9685(4) -0.3147(3) -0.5018(2) 0.0265 1.0000 Uani . . . . . .
C38 C -0.9954(3) -0.4160(3) -0.5214(2) 0.0249 1.0000 Uani . . . . . .
C39 C -0.8725(4) -0.2613(3) -0.5404(2) 0.0300 1.0000 Uani . . . . . .
C40 C -0.9308(4) -0.2164(3) -0.6223(3) 0.0355 1.0000 Uani . . . . . .
C41 C -0.8145(5) -0.1747(3) -0.4878(3) 0.0414 1.0000 Uani . . . . . .
C42 C -0.7810(4) -0.3396(3) -0.5564(2) 0.0275 1.0000 Uani . . . . . .
C43 C -0.6625(4) -0.3182(3) -0.5620(3) 0.0324 1.0000 Uani . . . . . .
C44 C -0.5867(4) -0.3940(3) -0.5816(3) 0.0318 1.0000 Uani . . . . . .
C45 C -0.6257(4) -0.4930(3) -0.5959(2) 0.0283 1.0000 Uani . . . . . .
C46 C -0.7429(4) -0.5172(3) -0.5927(2) 0.0247 1.0000 Uani . . . . . .
C47 C -0.8174(3) -0.4389(3) -0.5734(2) 0.0232 1.0000 Uani . . . . . .
C48 C -0.6869(4) -0.7205(3) -0.6334(2) 0.0262 1.0000 Uani . . . . . .
C49 C -0.6269(4) -0.7758(4) -0.5698(3) 0.0377 1.0000 Uani . . . . . .
C50 C -0.5363(5) -0.8399(4) -0.5815(3) 0.0489 1.0000 Uani . . . . . .
C51 C -0.5029(4) -0.8506(4) -0.6552(3) 0.0474 1.0000 Uani . . . . . .
C52 C -0.5598(5) -0.7960(4) -0.7189(3) 0.0425 1.0000 Uani . . . . . .
C53 C -0.6519(4) -0.7296(3) -0.7082(3) 0.0321 1.0000 Uani . . . . . .
C54 C -0.8868(3) -0.6178(3) -0.7189(2) 0.0231 1.0000 Uani . . . . . .
C55 C -0.9536(4) -0.6954(4) -0.7575(3) 0.0400 1.0000 Uani . . . . . .
C56 C -1.0026(5) -0.6854(4) -0.8370(3) 0.0523 1.0000 Uani . . . . . .
C57 C -0.9869(5) -0.5964(5) -0.8781(3) 0.0530 1.0000 Uani . . . . . .
C58 C -0.9216(4) -0.5193(4) -0.8401(3) 0.0411 1.0000 Uani . . . . . .
C59 C -0.8695(4) -0.5294(3) -0.7611(2) 0.0296 1.0000 Uani . . . . . .
Cu1 Cu -0.91341(7) -0.68612(4) -0.51755(5) 0.0238 1.0000 Uani . . . . . .
P2 P -0.81193(10) -0.64072(7) -0.61606(6) 0.0221 1.0000 Uani . . . . . .
O1 O -0.9352(2) -0.46631(19) -0.57519(16) 0.0246 1.0000 Uani . . . . . .
P1 P -1.09366(10) -0.60762(7) -0.51589(6) 0.0236 1.0000 Uani . . . . . .
N2 N -0.8187(3) -0.6664(3) -0.4029(2) 0.0304 1.0000 Uani . . . . . .
N1 N -0.9354(3) -0.8324(2) -0.46593(19) 0.0259 1.0000 Uani . . . . . .
P3 P -1.37591(13) -1.12966(10) -0.56380(9) 0.0490 1.0000 Uani . . . . . .
F5 F -1.3447(3) -1.0252(3) -0.5216(3) 0.0779 1.0000 Uani . . . . . .
F6 F -1.2428(3) -1.1552(3) -0.5681(2) 0.0625 1.0000 Uani . . . . . .
F4 F -1.3735(4) -1.0659(3) -0.6475(2) 0.0666 1.0000 Uani . . . . . .
F2 F -1.5143(3) -1.1003(3) -0.5681(3) 0.0907 1.0000 Uani . . . . . .
F3 F -1.4191(4) -1.2246(3) -0.6240(3) 0.0979 1.0000 Uani . . . . . .
F1 F -1.3909(5) -1.1975(5) -0.4937(3) 0.1211 1.0000 Uani . . . . . .
H11 H -0.8186 -0.9099 -0.5768 0.0474 1.0000 Uiso R . . . . .
H21 H -0.7984 -0.9471 -0.7095 0.0569 1.0000 Uiso R . . . . .
H41 H -0.8953 -0.9815 -0.8517 0.0707 1.0000 Uiso R . . . . .
H51 H -1.0674 -1.0118 -0.9395 0.0708 1.0000 Uiso R . . . . .
H61 H -1.2487 -1.0211 -0.8934 0.0630 1.0000 Uiso R . . . . .
H71 H -1.2659 -0.9949 -0.7588 0.0572 1.0000 Uiso R . . . . .
H91 H -1.1711 -0.9541 -0.6214 0.0458 1.0000 Uiso R . . . . .
H121 H -1.1161 -1.0221 -0.4829 0.0441 1.0000 Uiso R . . . . .
H131 H -1.1004 -0.9984 -0.3435 0.0436 1.0000 Uiso R . . . . .
H141 H -0.9704 -0.8746 -0.2811 0.0407 1.0000 Uiso R . . . . .
H171 H -0.8007 -0.7939 -0.2365 0.0419 1.0000 Uiso R . . . . .
H181 H -0.6706 -0.6613 -0.1905 0.0485 1.0000 Uiso R . . . . .
H191 H -0.6352 -0.5315 -0.2800 0.0482 1.0000 Uiso R . . . . .
H201 H -0.7319 -0.5379 -0.4117 0.0410 1.0000 Uiso R . . . . .
H221 H -1.0548 -0.6074 -0.3442 0.0463 1.0000 Uiso R . . . . .
H231 H -1.1448 -0.6815 -0.2438 0.0603 1.0000 Uiso R . . . . .
H241 H -1.3080 -0.7862 -0.2758 0.0737 1.0000 Uiso R . . . . .
H251 H -1.3955 -0.8031 -0.4105 0.0810 1.0000 Uiso R . . . . .
H261 H -1.3055 -0.7304 -0.5125 0.0587 1.0000 Uiso R . . . . .
H281 H -1.1344 -0.7350 -0.6538 0.0505 1.0000 Uiso R . . . . .
H291 H -1.2705 -0.7414 -0.7724 0.0628 1.0000 Uiso R . . . . .
H301 H -1.4137 -0.6162 -0.7983 0.0637 1.0000 Uiso R . . . . .
H311 H -1.4331 -0.4913 -0.7050 0.0559 1.0000 Uiso R . . . . .
H321 H -1.2969 -0.4828 -0.5855 0.0454 1.0000 Uiso R . . . . .
H341 H -1.2113 -0.4577 -0.4210 0.0413 1.0000 Uiso R . . . . .
H351 H -1.1777 -0.2854 -0.3909 0.0442 1.0000 Uiso R . . . . .
H361 H -1.0229 -0.1989 -0.4377 0.0411 1.0000 Uiso R . . . . .
H401 H -0.8726 -0.1827 -0.6473 0.0441 1.0000 Uiso R . . . . .
H402 H -0.9649 -0.2698 -0.6560 0.0441 1.0000 Uiso R . . . . .
H403 H -0.9906 -0.1695 -0.6136 0.0441 1.0000 Uiso R . . . . .
H411 H -0.7556 -0.1432 -0.5136 0.0517 1.0000 Uiso R . . . . .
H412 H -0.8727 -0.1260 -0.4795 0.0517 1.0000 Uiso R . . . . .
H413 H -0.7790 -0.2015 -0.4375 0.0517 1.0000 Uiso R . . . . .
H431 H -0.6332 -0.2512 -0.5521 0.0403 1.0000 Uiso R . . . . .
H441 H -0.5068 -0.3776 -0.5851 0.0389 1.0000 Uiso R . . . . .
H451 H -0.5725 -0.5440 -0.6082 0.0357 1.0000 Uiso R . . . . .
H491 H -0.6496 -0.7692 -0.5181 0.0470 1.0000 Uiso R . . . . .
H501 H -0.4961 -0.8774 -0.5375 0.0596 1.0000 Uiso R . . . . .
H511 H -0.4402 -0.8953 -0.6626 0.0579 1.0000 Uiso R . . . . .
H521 H -0.5370 -0.8031 -0.7706 0.0523 1.0000 Uiso R . . . . .
H531 H -0.6908 -0.6911 -0.7520 0.0394 1.0000 Uiso R . . . . .
H551 H -0.9670 -0.7555 -0.7289 0.0499 1.0000 Uiso R . . . . .
H561 H -1.0458 -0.7400 -0.8642 0.0641 1.0000 Uiso R . . . . .
H571 H -1.0221 -0.5891 -0.9325 0.0615 1.0000 Uiso R . . . . .
H581 H -0.9120 -0.4579 -0.8681 0.0506 1.0000 Uiso R . . . . .
H591 H -0.8213 -0.4766 -0.7354 0.0365 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15337(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 . 1.383(7) yes
C1 . C10 . 1.412(7) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.411(8) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.440(8) yes
C3 . C8 . 1.400(7) yes
C4 . C5 . 1.364(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.397(9) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.373(7) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.406(7) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.460(7) yes
C9 . C10 . 1.352(6) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.506(6) yes
C11 . C12 . 1.387(6) yes
C11 . N1 . 1.337(5) yes
C12 . C13 . 1.383(7) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.379(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.392(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.479(6) yes
C15 . Cu1 . 2.870(4) yes
C15 . N1 . 1.353(5) yes
C16 . C17 . 1.397(6) yes
C16 . N2 . 1.347(5) yes
C17 . C18 . 1.383(7) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.388(7) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.386(6) yes
C19 . H191 . 0.950 no
C20 . N2 . 1.340(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.406(6) yes
C21 . C26 . 1.395(7) yes
C21 . P1 . 1.824(4) yes
C22 . C23 . 1.378(7) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.376(9) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.391(9) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.384(7) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.386(6) yes
C27 . C32 . 1.416(6) yes
C27 . P1 . 1.817(4) yes
C28 . C29 . 1.393(7) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.375(8) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.369(8) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.400(7) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.404(6) yes
C33 . C38 . 1.383(6) yes
C33 . P1 . 1.826(4) yes
C34 . C35 . 1.390(6) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.404(7) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.379(6) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.397(5) yes
C37 . C39 . 1.529(6) yes
C38 . O1 . 1.386(5) yes
C39 . C40 . 1.558(6) yes
C39 . C41 . 1.532(5) yes
C39 . C42 . 1.521(6) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . C43 . 1.401(6) yes
C42 . C47 . 1.390(5) yes
C43 . C44 . 1.393(6) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.387(6) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.386(6) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.406(6) yes
C46 . P2 . 1.825(4) yes
C47 . O1 . 1.391(5) yes
C48 . C49 . 1.389(6) yes
C48 . C53 . 1.384(6) yes
C48 . P2 . 1.832(4) yes
C49 . C50 . 1.374(7) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.360(8) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.373(7) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.403(6) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C54 . C55 . 1.379(6) yes
C54 . C59 . 1.393(6) yes
C54 . P2 . 1.840(4) yes
C55 . C56 . 1.378(8) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.388(9) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.361(8) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.382(6) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
Cu1 . P2 . 2.2453(10) yes
Cu1 . P1 . 2.3101(11) yes
Cu1 . N2 . 2.085(4) yes
Cu1 . N1 . 2.143(3) yes
P3 . F5 . 1.565(4) yes
P3 . F6 . 1.572(4) yes
P3 . F4 . 1.645(4) yes
P3 . F2 . 1.620(4) yes
P3 . F3 . 1.638(4) yes
P3 . F1 . 1.512(4) 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 . C10 . 121.8(5) yes
C2 . C1 . H11 . 119.3 no
C10 . C1 . H11 . 118.9 no
C1 . C2 . C3 . 119.0(5) yes
C1 . C2 . H21 . 120.8 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . C4 . 121.4(5) yes
C2 . C3 . C8 . 120.0(5) yes
C4 . C3 . C8 . 118.5(5) yes
C3 . C4 . C5 . 118.8(6) yes
C3 . C4 . H41 . 120.7 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 120.7(5) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 122.8(5) yes
C5 . C6 . H61 . 118.6 no
C7 . C6 . H61 . 118.7 no
C6 . C7 . C8 . 116.9(5) yes
C6 . C7 . H71 . 122.0 no
C8 . C7 . H71 . 121.1 no
C7 . C8 . C3 . 122.2(5) yes
C7 . C8 . C9 . 118.5(5) yes
C3 . C8 . C9 . 119.3(4) yes
C8 . C9 . C10 . 119.5(5) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 120.0 no
C1 . C10 . C9 . 120.3(5) yes
C1 . C10 . C11 . 118.2(4) yes
C9 . C10 . C11 . 121.4(5) yes
C10 . C11 . C12 . 121.6(4) yes
C10 . C11 . N1 . 116.6(4) yes
C12 . C11 . N1 . 121.6(4) yes
C11 . C12 . C13 . 119.1(4) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 119.5(4) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 118.7(4) yes
C13 . C14 . H141 . 120.9 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 122.6(4) yes
C14 . C15 . Cu1 . 152.3(3) yes
C16 . C15 . Cu1 . 75.8(2) yes
C14 . C15 . N1 . 121.5(4) yes
C16 . C15 . N1 . 115.9(4) yes
Cu1 . C15 . N1 . 45.20(18) yes
C15 . C16 . C17 . 122.1(4) yes
C15 . C16 . N2 . 116.0(4) yes
C17 . C16 . N2 . 121.9(4) yes
C16 . C17 . C18 . 118.7(4) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 119.5(4) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 118.3(4) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.9 no
C19 . C20 . N2 . 122.9(4) yes
C19 . C20 . H201 . 118.5 no
N2 . C20 . H201 . 118.5 no
C22 . C21 . C26 . 118.7(4) yes
C22 . C21 . P1 . 118.7(3) yes
C26 . C21 . P1 . 122.1(3) yes
C21 . C22 . C23 . 120.2(5) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 121.0(5) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.3(5) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.8 no
C24 . C25 . C26 . 120.6(6) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.6 no
C21 . C26 . C25 . 120.2(5) yes
C21 . C26 . H261 . 119.2 no
C25 . C26 . H261 . 120.5 no
C28 . C27 . C32 . 118.2(4) yes
C28 . C27 . P1 . 119.5(3) yes
C32 . C27 . P1 . 122.3(3) yes
C27 . C28 . C29 . 121.3(5) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 119.3(5) yes
C28 . C29 . H291 . 120.6 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . C31 . 121.4(5) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 119.1 no
C30 . C31 . C32 . 119.7(5) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 120.1 no
C27 . C32 . C31 . 120.0(4) yes
C27 . C32 . H321 . 119.7 no
C31 . C32 . H321 . 120.3 no
C34 . C33 . C38 . 117.2(4) yes
C34 . C33 . P1 . 124.2(3) yes
C38 . C33 . P1 . 118.7(3) yes
C33 . C34 . C35 . 119.8(4) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.5(4) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.5 no
C35 . C36 . C37 . 121.2(4) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 119.2 no
C36 . C37 . C38 . 116.4(4) yes
C36 . C37 . C39 . 124.5(3) yes
C38 . C37 . C39 . 119.0(4) yes
C37 . C38 . C33 . 124.7(4) yes
C37 . C38 . O1 . 119.9(4) yes
C33 . C38 . O1 . 115.4(3) yes
C37 . C39 . C40 . 108.2(4) yes
C37 . C39 . C41 . 111.9(4) yes
C40 . C39 . C41 . 108.7(3) yes
C37 . C39 . C42 . 108.7(3) yes
C40 . C39 . C42 . 108.3(3) yes
C41 . C39 . C42 . 110.9(4) yes
C39 . C40 . H401 . 109.6 no
C39 . C40 . H402 . 109.4 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.4 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 109.5 no
C39 . C41 . H412 . 109.6 no
H411 . C41 . H412 . 109.5 no
C39 . C41 . H413 . 109.3 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . C43 . 125.1(4) yes
C39 . C42 . C47 . 118.8(4) yes
C43 . C42 . C47 . 115.9(4) yes
C42 . C43 . C44 . 121.0(4) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.4 no
C43 . C44 . C45 . 121.2(4) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 119.4 no
C44 . C45 . C46 . 119.8(4) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 117.6(4) yes
C45 . C46 . P2 . 125.8(3) yes
C47 . C46 . P2 . 116.4(3) yes
C46 . C47 . C42 . 124.3(4) yes
C46 . C47 . O1 . 115.1(3) yes
C42 . C47 . O1 . 120.5(4) yes
C49 . C48 . C53 . 118.7(4) yes
C49 . C48 . P2 . 119.0(3) yes
C53 . C48 . P2 . 122.3(3) yes
C48 . C49 . C50 . 120.4(4) yes
C48 . C49 . H491 . 119.2 no
C50 . C49 . H491 . 120.3 no
C49 . C50 . C51 . 121.1(4) yes
C49 . C50 . H501 . 119.5 no
C51 . C50 . H501 . 119.3 no
C50 . C51 . C52 . 119.7(4) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 119.9 no
C51 . C52 . C53 . 120.1(5) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 119.7 no
C52 . C53 . C48 . 119.9(4) yes
C52 . C53 . H531 . 120.3 no
C48 . C53 . H531 . 119.8 no
C55 . C54 . C59 . 119.3(4) yes
C55 . C54 . P2 . 118.0(3) yes
C59 . C54 . P2 . 122.4(3) yes
C54 . C55 . C56 . 120.2(5) yes
C54 . C55 . H551 . 119.8 no
C56 . C55 . H551 . 119.9 no
C55 . C56 . C57 . 120.1(5) yes
C55 . C56 . H561 . 120.2 no
C57 . C56 . H561 . 119.7 no
C56 . C57 . C58 . 119.9(4) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.1 no
C57 . C58 . C59 . 120.5(5) yes
C57 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 119.7 no
C54 . C59 . C58 . 119.9(4) yes
C54 . C59 . H591 . 119.8 no
C58 . C59 . H591 . 120.3 no
C15 . Cu1 . P2 . 145.07(9) yes
C15 . Cu1 . P1 . 97.95(9) yes
P2 . Cu1 . P1 . 116.83(4) yes
C15 . Cu1 . N2 . 55.17(13) yes
P2 . Cu1 . N2 . 113.47(10) yes
P1 . Cu1 . N2 . 105.84(10) yes
C15 . Cu1 . N1 . 26.62(12) yes
P2 . Cu1 . N1 . 130.15(10) yes
P1 . Cu1 . N1 . 103.74(10) yes
N2 . Cu1 . N1 . 79.16(14) yes
C54 . P2 . C48 . 101.99(17) yes
C54 . P2 . C46 . 100.51(17) yes
C48 . P2 . C46 . 102.86(18) yes
C54 . P2 . Cu1 . 121.43(13) yes
C48 . P2 . Cu1 . 117.88(13) yes
C46 . P2 . Cu1 . 109.43(12) yes
C47 . O1 . C38 . 115.8(3) yes
C33 . P1 . C21 . 103.09(19) yes
C33 . P1 . C27 . 103.42(19) yes
C21 . P1 . C27 . 104.49(19) yes
C33 . P1 . Cu1 . 113.08(14) yes
C21 . P1 . Cu1 . 112.88(14) yes
C27 . P1 . Cu1 . 118.29(14) yes
C16 . N2 . C20 . 118.6(4) yes
C16 . N2 . Cu1 . 112.9(3) yes
C20 . N2 . Cu1 . 128.4(3) yes
C15 . N1 . C11 . 119.4(3) yes
C15 . N1 . Cu1 . 108.2(2) yes
C11 . N1 . Cu1 . 125.8(3) yes
F5 . P3 . F6 . 93.0(2) yes
F5 . P3 . F4 . 84.8(2) yes
F6 . P3 . F4 . 85.9(2) yes
F5 . P3 . F2 . 88.0(2) yes
F6 . P3 . F2 . 174.6(3) yes
F4 . P3 . F2 . 89.0(2) yes
F5 . P3 . F3 . 168.1(3) yes
F6 . P3 . F3 . 90.7(2) yes
F4 . P3 . F3 . 84.3(2) yes
F2 . P3 . F3 . 87.3(3) yes
F5 . P3 . F1 . 102.1(3) yes
F6 . P3 . F1 . 97.7(3) yes
F4 . P3 . F1 . 172.0(3) yes
F2 . P3 . F1 . 87.2(3) yes
F3 . P3 . F1 . 88.5(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C57 . H571 . C44 2_444 167 0.95 2.52 3.452(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
0 4 0 x .
-4 1 -2 x .
4 1 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BRF053_123K
_database_code_depnum_ccdc_archive 'CCDC 1528552'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-04
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alex in Pccn'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
 THF / Et2O
;


_cell_length_a                   22.6154(14)
_cell_length_b                   20.0116(12)
_cell_length_c                   21.8373(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9882.9(11)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n '
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z

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


_cell_formula_units_Z            8

# Given Formula = C56 H42 Cu1 F6 N2 O1 P3 
# Dc =      1.38 Fooo =   4224.00 Mu =     20.89 M =   1029.42
# Found Formula = C57 H44 Cu1 F6 N2 O1.25 P3 
# Dc =      1.41 FOOO =   4304.00 Mu =     21.03 M =   1047.44

_chemical_formula_sum            'C57 H44 Cu1 F6 N2 O1.25 P3'
_chemical_formula_moiety         '[Cu(POP)(Antr-Bipy)][PF6].0.25(THF)'
_chemical_formula_weight         1047.44


_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4304
_exptl_absorpt_coefficient_mu    2.103

# Sheldrick geometric approximatio 0.79 0.85 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.85
_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            70584
_reflns_number_total             9287
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9287 
# Theoretical number of reflections is about 18811 


_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         70.184
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.95
_refine_diff_density_max         1.40


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9171
_refine_ls_number_restraints     0
_refine_ls_number_parameters     645
_oxford_refine_ls_R_factor_ref   0.0709
_refine_ls_wR_factor_ref         0.1528
_refine_ls_goodness_of_fit_ref   1.0589
_refine_ls_shift/su_max          0.0070123
_refine_ls_shift/su_mean         0.0001247


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9206
_refine_ls_R_factor_all          0.0713
_refine_ls_wR_factor_all         0.1530

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7830
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_gt          0.1485

# 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: 
 3.55 4.72 1.26 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.492091(18) 0.78392(2) 0.306886(19) 0.0227 1.0000 Uani . . . . . .
P1 P 0.56212(3) 0.74891(4) 0.23951(3) 0.0223 1.0000 Uani . . . . . .
P2 P 0.49035(3) 0.89794(4) 0.31036(3) 0.0209 1.0000 Uani . . . . . .
P3 P 0.32739(3) 0.51991(4) 0.51116(3) 0.0275 1.0000 Uani . . . . . .
F1 F 0.30734(11) 0.51900(11) 0.58130(9) 0.0473 1.0000 Uani . . . . . .
F2 F 0.27398(11) 0.47117(12) 0.49407(11) 0.0561 1.0000 Uani . . . . . .
F3 F 0.36809(11) 0.45663(11) 0.52183(11) 0.0523 1.0000 Uani . . . . . .
F4 F 0.34608(11) 0.52286(10) 0.44074(9) 0.0468 1.0000 Uani . . . . . .
F5 F 0.38054(10) 0.56926(12) 0.52829(11) 0.0521 1.0000 Uani . . . . . .
F6 F 0.28596(9) 0.58409(9) 0.49999(8) 0.0358 1.0000 Uani . . . . . .
O1 O 0.61557(9) 0.84892(10) 0.31965(9) 0.0246 1.0000 Uani . . . . . .
N1 N 0.51720(11) 0.74530(12) 0.39339(11) 0.0246 1.0000 Uani . . . . . .
N2 N 0.41321(11) 0.73496(12) 0.33251(11) 0.0231 1.0000 Uani . . . . . .
C1 C 0.57176(14) 0.74375(16) 0.41724(14) 0.0294 1.0000 Uani . . . . . .
C2 C 0.58610(15) 0.70589(18) 0.46887(16) 0.0347 1.0000 Uani . . . . . .
C3 C 0.54265(16) 0.66853(17) 0.49596(15) 0.0355 1.0000 Uani . . . . . .
C4 C 0.48611(15) 0.67005(16) 0.47222(15) 0.0311 1.0000 Uani . . . . . .
C5 C 0.47456(13) 0.70868(14) 0.42090(13) 0.0246 1.0000 Uani . . . . . .
C6 C 0.41592(13) 0.70906(14) 0.39040(13) 0.0241 1.0000 Uani . . . . . .
C7 C 0.36688(14) 0.68218(17) 0.41922(15) 0.0333 1.0000 Uani . . . . . .
C8 C 0.31390(15) 0.67645(19) 0.38697(17) 0.0388 1.0000 Uani . . . . . .
C9 C 0.31195(14) 0.69864(17) 0.32806(15) 0.0315 1.0000 Uani . . . . . .
C10 C 0.36205(13) 0.72945(15) 0.30204(14) 0.0258 1.0000 Uani . . . . . .
C11 C 0.35535(13) 0.75678(16) 0.23895(15) 0.0286 1.0000 Uani . . . . . .
C12 C 0.35363(16) 0.82487(17) 0.23066(17) 0.0368 1.0000 Uani . . . . . .
C13 C 0.34127(18) 0.85229(18) 0.17231(19) 0.0453 1.0000 Uani . . . . . .
C14 C 0.33023(17) 0.8107(2) 0.12381(17) 0.0425 1.0000 Uani . . . . . .
C15 C 0.33111(14) 0.74095(18) 0.13060(15) 0.0334 1.0000 Uani . . . . . .
C16 C 0.31843(16) 0.6968(2) 0.08127(16) 0.0423 1.0000 Uani . . . . . .
C17 C 0.31962(17) 0.6287(2) 0.08927(18) 0.0456 1.0000 Uani . . . . . .
C18 C 0.33468(17) 0.60212(19) 0.14604(16) 0.0417 1.0000 Uani . . . . . .
C19 C 0.34657(15) 0.64223(17) 0.19484(15) 0.0326 1.0000 Uani . . . . . .
C20 C 0.34444(13) 0.71300(16) 0.18942(14) 0.0284 1.0000 Uani . . . . . .
C21 C 0.61596(13) 0.69248(14) 0.27412(13) 0.0237 1.0000 Uani . . . . . .
C22 C 0.59399(14) 0.63650(15) 0.30461(14) 0.0284 1.0000 Uani . . . . . .
C23 C 0.63229(15) 0.59037(16) 0.33101(16) 0.0340 1.0000 Uani . . . . . .
C24 C 0.69179(17) 0.6006(2) 0.3283(2) 0.0522 1.0000 Uani . . . . . .
C25 C 0.71400(18) 0.6562(2) 0.2994(3) 0.0667 1.0000 Uani . . . . . .
C26 C 0.67653(15) 0.70156(17) 0.27142(19) 0.0395 1.0000 Uani . . . . . .
C27 C 0.54495(14) 0.70770(15) 0.16704(14) 0.0280 1.0000 Uani . . . . . .
C28 C 0.58451(17) 0.66330(18) 0.13857(16) 0.0389 1.0000 Uani . . . . . .
C29 C 0.57107(19) 0.63593(19) 0.08221(18) 0.0449 1.0000 Uani . . . . . .
C30 C 0.51738(18) 0.65088(19) 0.05427(16) 0.0423 1.0000 Uani . . . . . .
C31 C 0.47822(18) 0.6934(2) 0.08158(17) 0.0451 1.0000 Uani . . . . . .
C32 C 0.49149(15) 0.72208(18) 0.13850(16) 0.0351 1.0000 Uani . . . . . .
C33 C 0.60743(12) 0.81952(14) 0.21479(14) 0.0229 1.0000 Uani . . . . . .
C34 C 0.62051(14) 0.83306(16) 0.15348(14) 0.0292 1.0000 Uani . . . . . .
C35 C 0.66784(15) 0.93555(16) 0.18140(16) 0.0344 1.0000 Uani . . . . . .
C36 C 0.65040(15) 0.89173(16) 0.13713(16) 0.0337 1.0000 Uani . . . . . .
C37 C 0.65659(13) 0.92341(16) 0.24236(15) 0.0298 1.0000 Uani . . . . . .
C38 C 0.62665(12) 0.86549(15) 0.25905(13) 0.0238 1.0000 Uani . . . . . .
C39 C 0.60363(13) 0.89954(15) 0.36164(13) 0.0240 1.0000 Uani . . . . . .
C40 C 0.64677(14) 0.91522(16) 0.40426(15) 0.0301 1.0000 Uani . . . . . .
C41 C 0.63427(15) 0.96232(17) 0.44940(15) 0.0327 1.0000 Uani . . . . . .
C42 C 0.57901(14) 0.99252(16) 0.45186(14) 0.0301 1.0000 Uani . . . . . .
C43 C 0.53576(13) 0.97557(15) 0.40904(14) 0.0274 1.0000 Uani . . . . . .
C44 C 0.54729(13) 0.92791(14) 0.36342(13) 0.0237 1.0000 Uani . . . . . .
C45 C 0.50347(12) 0.94786(15) 0.24146(13) 0.0243 1.0000 Uani . . . . . .
C46 C 0.53083(14) 1.01025(17) 0.24290(16) 0.0337 1.0000 Uani . . . . . .
C47 C 0.54036(15) 1.04556(18) 0.18871(18) 0.0413 1.0000 Uani . . . . . .
C48 C 0.52129(16) 1.0200(2) 0.13370(17) 0.0441 1.0000 Uani . . . . . .
C49 C 0.49273(16) 0.95816(19) 0.13171(16) 0.0401 1.0000 Uani . . . . . .
C50 C 0.48464(15) 0.92239(18) 0.18548(15) 0.0334 1.0000 Uani . . . . . .
C51 C 0.42176(12) 0.93293(14) 0.34098(13) 0.0236 1.0000 Uani . . . . . .
C52 C 0.39585(14) 0.90075(16) 0.39084(14) 0.0295 1.0000 Uani . . . . . .
C53 C 0.34114(14) 0.9207(2) 0.41257(15) 0.0370 1.0000 Uani . . . . . .
C54 C 0.31099(15) 0.97252(19) 0.38398(16) 0.0395 1.0000 Uani . . . . . .
C55 C 0.33623(15) 1.00501(18) 0.33419(18) 0.0398 1.0000 Uani . . . . . .
C56 C 0.39139(13) 0.98521(16) 0.31304(15) 0.0307 1.0000 Uani . . . . . .
C57 C 0.7329(3) 0.6948(3) 0.0138(4) 0.0349 0.5000 Uani . . . . . .
O2 O 0.7500 0.7500 0.0571(4) 0.0642 0.5000 Uani S T . . . .
C59 C 0.7224(7) 0.7205(3) -0.0394(4) 0.0800 0.5000 Uani . . . . . .
H11 H 0.6019 0.7696 0.3984 0.0353 1.0000 Uiso R . . . . .
H21 H 0.6253 0.7058 0.4846 0.0417 1.0000 Uiso R . . . . .
H31 H 0.5513 0.6420 0.5309 0.0422 1.0000 Uiso R . . . . .
H41 H 0.4554 0.6449 0.4909 0.0372 1.0000 Uiso R . . . . .
H71 H 0.3693 0.6678 0.4606 0.0396 1.0000 Uiso R . . . . .
H81 H 0.2799 0.6574 0.4056 0.0460 1.0000 Uiso R . . . . .
H91 H 0.2769 0.6934 0.3046 0.0378 1.0000 Uiso R . . . . .
H121 H 0.3607 0.8538 0.2644 0.0442 1.0000 Uiso R . . . . .
H131 H 0.3407 0.8994 0.1668 0.0542 1.0000 Uiso R . . . . .
H141 H 0.3217 0.8296 0.0849 0.0508 1.0000 Uiso R . . . . .
H161 H 0.3088 0.7148 0.0422 0.0508 1.0000 Uiso R . . . . .
H171 H 0.3104 0.6000 0.0560 0.0544 1.0000 Uiso R . . . . .
H181 H 0.3364 0.5550 0.1509 0.0502 1.0000 Uiso R . . . . .
H191 H 0.3567 0.6227 0.2331 0.0391 1.0000 Uiso R . . . . .
H221 H 0.5525 0.6297 0.3073 0.0339 1.0000 Uiso R . . . . .
H231 H 0.6170 0.5519 0.3510 0.0405 1.0000 Uiso R . . . . .
H241 H 0.7180 0.5692 0.3464 0.0623 1.0000 Uiso R . . . . .
H251 H 0.7555 0.6635 0.2986 0.0784 1.0000 Uiso R . . . . .
H261 H 0.6925 0.7390 0.2503 0.0474 1.0000 Uiso R . . . . .
H281 H 0.6207 0.6520 0.1582 0.0463 1.0000 Uiso R . . . . .
H291 H 0.5984 0.6070 0.0626 0.0542 1.0000 Uiso R . . . . .
H301 H 0.5080 0.6314 0.0158 0.0511 1.0000 Uiso R . . . . .
H311 H 0.4418 0.7034 0.0620 0.0539 1.0000 Uiso R . . . . .
H321 H 0.4640 0.7513 0.1576 0.0424 1.0000 Uiso R . . . . .
H341 H 0.6090 0.8023 0.1226 0.0349 1.0000 Uiso R . . . . .
H351 H 0.6881 0.9752 0.1699 0.0407 1.0000 Uiso R . . . . .
H361 H 0.6586 0.9009 0.0953 0.0404 1.0000 Uiso R . . . . .
H371 H 0.6691 0.9543 0.2728 0.0355 1.0000 Uiso R . . . . .
H401 H 0.6844 0.8941 0.4028 0.0358 1.0000 Uiso R . . . . .
H411 H 0.6636 0.9739 0.4787 0.0389 1.0000 Uiso R . . . . .
H421 H 0.5707 1.0247 0.4826 0.0365 1.0000 Uiso R . . . . .
H431 H 0.4981 0.9965 0.4109 0.0326 1.0000 Uiso R . . . . .
H461 H 0.5432 1.0287 0.2809 0.0400 1.0000 Uiso R . . . . .
H471 H 0.5600 1.0875 0.1898 0.0492 1.0000 Uiso R . . . . .
H481 H 0.5275 1.0445 0.0970 0.0530 1.0000 Uiso R . . . . .
H491 H 0.4790 0.9407 0.0939 0.0483 1.0000 Uiso R . . . . .
H501 H 0.4660 0.8798 0.1841 0.0398 1.0000 Uiso R . . . . .
H521 H 0.4160 0.8648 0.4101 0.0352 1.0000 Uiso R . . . . .
H531 H 0.3242 0.8990 0.4471 0.0445 1.0000 Uiso R . . . . .
H541 H 0.2731 0.9857 0.3984 0.0468 1.0000 Uiso R . . . . .
H551 H 0.3157 1.0405 0.3146 0.0477 1.0000 Uiso R . . . . .
H561 H 0.4087 1.0078 0.2792 0.0366 1.0000 Uiso R . . . . .
H571 H 0.7642 0.6632 0.0110 0.0759 0.5000 Uiso R . . . . .
H572 H 0.6983 0.6732 0.0284 0.0759 0.5000 Uiso R . . . . .
H591 H 0.7496 0.7176 -0.0725 0.0975 0.5000 Uiso R . . . . .
H592 H 0.6837 0.7276 -0.0550 0.0975 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.035564(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P1 . 2.2723(8) yes
Cu1 . P2 . 2.2833(8) yes
Cu1 . N1 . 2.118(2) yes
Cu1 . N2 . 2.111(2) yes
P1 . C21 . 1.825(3) yes
P1 . C27 . 1.826(3) yes
P1 . C33 . 1.827(3) yes
P2 . C44 . 1.833(3) yes
P2 . C45 . 1.830(3) yes
P2 . C51 . 1.829(3) yes
P3 . F1 . 1.597(2) yes
P3 . F2 . 1.597(2) yes
P3 . F3 . 1.583(2) yes
P3 . F4 . 1.596(2) yes
P3 . F5 . 1.600(2) yes
P3 . F6 . 1.6083(19) yes
O1 . C38 . 1.387(3) yes
O1 . C39 . 1.393(4) yes
N1 . C1 . 1.340(4) yes
N1 . C5 . 1.352(4) yes
N2 . C6 . 1.368(4) yes
N2 . C10 . 1.339(4) yes
C1 . C2 . 1.396(4) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.369(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.380(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.386(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.484(4) yes
C6 . C7 . 1.384(4) yes
C7 . C8 . 1.394(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.362(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.410(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.490(4) yes
C11 . C12 . 1.375(5) yes
C11 . C20 . 1.414(4) yes
C12 . C13 . 1.415(5) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.369(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.405(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.422(5) yes
C15 . C20 . 1.433(4) yes
C16 . C17 . 1.375(6) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.391(5) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.361(5) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.422(4) yes
C19 . H191 . 0.950 no
C21 . C22 . 1.395(4) yes
C21 . C26 . 1.383(5) yes
C22 . C23 . 1.391(5) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.362(5) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.374(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.384(5) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.406(5) yes
C27 . C32 . 1.390(5) yes
C28 . C29 . 1.381(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.392(6) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.365(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.402(5) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.398(4) yes
C33 . C38 . 1.403(4) yes
C34 . C36 . 1.401(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.364(5) yes
C35 . C37 . 1.377(5) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.391(4) yes
C37 . H371 . 0.950 no
C39 . C40 . 1.384(4) yes
C39 . C44 . 1.395(4) yes
C40 . C41 . 1.393(5) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.389(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.395(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.404(4) yes
C43 . H431 . 0.950 no
C45 . C46 . 1.394(5) yes
C45 . C50 . 1.391(5) yes
C46 . C47 . 1.395(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.375(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.397(6) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.387(5) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . C52 . 1.394(4) yes
C51 . C56 . 1.392(4) yes
C52 . C53 . 1.384(5) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.390(5) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.389(5) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.388(5) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C57 . O2 . 1.506(9) yes
C57 . C59 . 1.293(11) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C59 . C59 7_665 1.72(2) yes
C59 . H591 . 0.950 no
C59 . H592 . 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 . 109.97(3) yes
P1 . Cu1 . N1 . 106.14(7) yes
P2 . Cu1 . N1 . 109.85(7) yes
P1 . Cu1 . N2 . 128.14(7) yes
P2 . Cu1 . N2 . 116.14(7) yes
N1 . Cu1 . N2 . 79.68(9) yes
Cu1 . P1 . C21 . 112.82(10) yes
Cu1 . P1 . C27 . 123.52(11) yes
C21 . P1 . C27 . 102.78(14) yes
Cu1 . P1 . C33 . 110.11(10) yes
C21 . P1 . C33 . 103.10(13) yes
C27 . P1 . C33 . 102.26(14) yes
Cu1 . P2 . C44 . 109.63(10) yes
Cu1 . P2 . C45 . 121.02(10) yes
C44 . P2 . C45 . 103.13(13) yes
Cu1 . P2 . C51 . 114.17(9) yes
C44 . P2 . C51 . 103.85(13) yes
C45 . P2 . C51 . 103.24(13) yes
F1 . P3 . F2 . 90.15(14) yes
F1 . P3 . F3 . 90.85(12) yes
F2 . P3 . F3 . 89.17(14) yes
F1 . P3 . F4 . 178.16(12) yes
F2 . P3 . F4 . 89.86(13) yes
F3 . P3 . F4 . 90.99(12) yes
F1 . P3 . F5 . 89.78(13) yes
F2 . P3 . F5 . 179.53(14) yes
F3 . P3 . F5 . 91.29(13) yes
F4 . P3 . F5 . 90.20(13) yes
F1 . P3 . F6 . 89.39(11) yes
F2 . P3 . F6 . 90.67(13) yes
F3 . P3 . F6 . 179.71(12) yes
F4 . P3 . F6 . 88.77(11) yes
F5 . P3 . F6 . 88.87(12) yes
C38 . O1 . C39 . 119.3(2) yes
Cu1 . N1 . C1 . 127.0(2) yes
Cu1 . N1 . C5 . 113.75(19) yes
C1 . N1 . C5 . 118.1(3) yes
Cu1 . N2 . C6 . 112.53(19) yes
Cu1 . N2 . C10 . 129.5(2) yes
C6 . N2 . C10 . 117.8(2) yes
N1 . C1 . C2 . 122.7(3) yes
N1 . C1 . H11 . 118.7 no
C2 . C1 . H11 . 118.6 no
C1 . C2 . C3 . 118.6(3) yes
C1 . C2 . H21 . 120.7 no
C3 . C2 . H21 . 120.8 no
C2 . C3 . C4 . 119.4(3) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.4(3) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . N1 . 121.8(3) yes
C4 . C5 . C6 . 122.3(3) yes
N1 . C5 . C6 . 115.8(3) yes
C5 . C6 . N2 . 117.2(3) yes
C5 . C6 . C7 . 120.7(3) yes
N2 . C6 . C7 . 122.1(3) yes
C6 . C7 . C8 . 119.4(3) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 118.6(3) yes
C7 . C8 . H81 . 120.8 no
C9 . C8 . H81 . 120.7 no
C8 . C9 . C10 . 119.8(3) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . N2 . 122.0(3) yes
C9 . C10 . C11 . 116.9(3) yes
N2 . C10 . C11 . 121.1(3) yes
C10 . C11 . C12 . 119.2(3) yes
C10 . C11 . C20 . 119.8(3) yes
C12 . C11 . C20 . 120.6(3) yes
C11 . C12 . C13 . 120.5(3) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 119.8(3) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 121.3(3) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 122.3(3) yes
C14 . C15 . C20 . 119.1(3) yes
C16 . C15 . C20 . 118.6(3) yes
C15 . C16 . C17 . 121.0(3) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 119.8(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.3 no
C17 . C18 . C19 . 121.3(4) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 121.0(3) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 118.1(3) yes
C15 . C20 . C11 . 118.7(3) yes
C19 . C20 . C11 . 123.2(3) yes
P1 . C21 . C22 . 117.2(2) yes
P1 . C21 . C26 . 124.2(2) yes
C22 . C21 . C26 . 118.6(3) yes
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 119.8(3) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 120.2(3) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.7(4) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C21 . 120.1(3) yes
C25 . C26 . H261 . 119.9 no
C21 . C26 . H261 . 120.0 no
P1 . C27 . C28 . 122.2(3) yes
P1 . C27 . C32 . 118.7(2) yes
C28 . C27 . C32 . 119.1(3) yes
C27 . C28 . C29 . 120.3(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 119.8(4) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 120.6(3) yes
C29 . C30 . H301 . 119.7 no
C31 . C30 . H301 . 119.7 no
C30 . C31 . C32 . 120.3(4) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 119.9 no
C31 . C32 . C27 . 119.9(3) yes
C31 . C32 . H321 . 120.1 no
C27 . C32 . H321 . 120.0 no
P1 . C33 . C34 . 123.5(2) yes
P1 . C33 . C38 . 118.5(2) yes
C34 . C33 . C38 . 117.8(3) yes
C33 . C34 . C36 . 120.6(3) yes
C33 . C34 . H341 . 119.7 no
C36 . C34 . H341 . 119.7 no
C36 . C35 . C37 . 121.2(3) yes
C36 . C35 . H351 . 119.4 no
C37 . C35 . H351 . 119.4 no
C34 . C36 . C35 . 119.9(3) yes
C34 . C36 . H361 . 120.1 no
C35 . C36 . H361 . 120.1 no
C35 . C37 . C38 . 119.4(3) yes
C35 . C37 . H371 . 120.4 no
C38 . C37 . H371 . 120.3 no
C33 . C38 . C37 . 121.1(3) yes
C33 . C38 . O1 . 116.4(3) yes
C37 . C38 . O1 . 122.5(3) yes
O1 . C39 . C40 . 118.1(3) yes
O1 . C39 . C44 . 119.4(3) yes
C40 . C39 . C44 . 122.2(3) yes
C39 . C40 . C41 . 119.1(3) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 120.5 no
C40 . C41 . C42 . 120.3(3) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C43 . 119.9(3) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 120.7(3) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.7 no
P2 . C44 . C43 . 122.7(2) yes
P2 . C44 . C39 . 119.4(2) yes
C43 . C44 . C39 . 117.8(3) yes
P2 . C45 . C46 . 122.8(2) yes
P2 . C45 . C50 . 118.2(2) yes
C46 . C45 . C50 . 118.9(3) yes
C45 . C46 . C47 . 120.2(3) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C48 . 120.3(3) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 120.1(3) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 119.5(3) yes
C48 . C49 . H491 . 120.3 no
C50 . C49 . H491 . 120.2 no
C45 . C50 . C49 . 120.9(3) yes
C45 . C50 . H501 . 119.5 no
C49 . C50 . H501 . 119.5 no
P2 . C51 . C52 . 117.7(2) yes
P2 . C51 . C56 . 123.1(2) yes
C52 . C51 . C56 . 118.8(3) yes
C51 . C52 . C53 . 120.7(3) yes
C51 . C52 . H521 . 119.6 no
C53 . C52 . H521 . 119.6 no
C52 . C53 . C54 . 120.0(3) yes
C52 . C53 . H531 . 120.1 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 120.0(3) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C56 . 119.7(3) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 120.2 no
C51 . C56 . C55 . 120.8(3) yes
C51 . C56 . H561 . 119.6 no
C55 . C56 . H561 . 119.6 no
O2 . C57 . C59 . 108.6(6) yes
O2 . C57 . H571 . 109.7 no
C59 . C57 . H571 . 110.1 no
O2 . C57 . H572 . 109.5 no
C59 . C57 . H572 . 109.4 no
H571 . C57 . H572 . 109.5 no
C57 7_665 O2 . C57 . 102.1(8) yes
C59 7_665 C59 . C57 . 98.0(8) yes
C59 7_665 C59 . H591 . 64.6 no
C57 . C59 . H591 . 122.6 no
C59 7_665 C59 . H592 . 124.5 no
C57 . C59 . H592 . 123.5 no
H591 . C59 . H592 . 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
C1 . H11 . O1 . 141 0.95 2.36 3.155(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
6 2 1 x .
7 1 0 x .
8 4 2 x .
1 0 18 x .
1 3 16 x .
25 2 3 x .
5 5 1 x .
1 11 2 x .
7 3 2 x .
19 17 1 x .
1 1 12 x .
8 4 1 x .
4 0 4 x .
2 1 21 x .
1 2 18 x .
4 2 0 x .
5 1 0 x .
0 7 6 x .
2 19 15 x .
3 3 2 x .
2 0 4 x .
0 4 2 x .
4 2 2 x .
1 23 5 x .
7 3 0 x .
23 7 0 x .
1 23 4 x .
1 13 6 x .
25 5 8 x .
2 8 20 x .
1 14 8 x .
1 5 2 x .
21 3 5 x .
2 22 0 x .
2 4 8 x .
19 3 9 x .
1 15 6 x .
1 1 14 x .
1 12 8 x .
2 19 13 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_BRF051_123K
_database_code_depnum_ccdc_archive 'CCDC 1528550'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'mono in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
Acetone / Et2O
;
#end of refcif 

_cell_length_a                   22.2781(11)
_cell_length_b                   14.7143(8)
_cell_length_c                   15.4481(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.249(3)
_cell_angle_gamma                90
_cell_volume                     4998.1(4)

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

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


_cell_formula_units_Z            4

# Given Formula = C56 H42 Cu1 F6 N2 O1 P3 
# Dc =      1.37 Fooo =   2112.00 Mu =     20.66 M =   1029.42
# Found Formula = C59 H48 Cu1 F6 N2 O2 P3 
# Dc =      1.45 FOOO =   2240.00 Mu =     21.12 M =   1087.50

_chemical_formula_sum            'C59 H48 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C59 H48 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         1087.50


_cell_measurement_reflns_used    3701
_cell_measurement_theta_min      37
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    2.112

# Sheldrick geometric approximatio 0.79 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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            52879
_reflns_number_total             9320
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9320 
# Theoretical number of reflections is about 19130 


_diffrn_reflns_theta_min         3.614
_diffrn_reflns_theta_max         70.474
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -27
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_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         -0.99
_refine_diff_density_max         1.05


# 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         9232
_refine_ls_number_restraints     0
_refine_ls_number_parameters     661
_oxford_refine_ls_R_factor_ref   0.0572
_refine_ls_wR_factor_ref         0.1067
_refine_ls_goodness_of_fit_ref   0.8433
_refine_ls_shift/su_max          0.0011952
_refine_ls_shift/su_mean         0.0000570


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9232
_refine_ls_R_factor_all          0.0572
_refine_ls_wR_factor_all         0.1067

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7470
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_gt          0.0866

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.44 2.72 0.445 
;

# 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 0.746137(17) 0.48683(3) 0.51564(2) 0.0150 1.0000 Uani . . . . . .
P1 P 0.72142(3) 0.59758(5) 0.60497(4) 0.0146 1.0000 Uani . . . . . .
P2 P 0.84688(3) 0.48759(4) 0.50647(4) 0.0141 1.0000 Uani . . . . . .
P3 P 0.5000 1.0000 0.5000 0.0235 1.0000 Uani S . . . . .
P4 P 1.0000 1.0000 0.5000 0.0217 1.0000 Uani S . . . . .
F1 F 0.48374(13) 0.9921(2) 0.39681(15) 0.0645 1.0000 Uani . . . . . .
F2 F 0.52068(9) 0.89667(14) 0.50533(18) 0.0511 1.0000 Uani . . . . . .
F3 F 0.56729(8) 1.03052(14) 0.49106(16) 0.0426 1.0000 Uani . . . . . .
F4 F 1.03628(8) 0.92176(12) 0.55922(12) 0.0309 1.0000 Uani . . . . . .
F5 F 0.93681(8) 0.95500(13) 0.51327(12) 0.0323 1.0000 Uani . . . . . .
F6 F 1.00080(9) 0.93989(12) 0.41423(12) 0.0328 1.0000 Uani . . . . . .
O1 O 0.79622(8) 0.66982(12) 0.47679(12) 0.0161 1.0000 Uani . . . . . .
O2 O 0.52630(11) 0.25057(19) 0.21627(16) 0.0419 1.0000 Uani . . . . . .
N1 N 0.68217(10) 0.38071(15) 0.50897(15) 0.0170 1.0000 Uani . . . . . .
N2 N 0.70280(11) 0.50048(16) 0.38520(15) 0.0181 1.0000 Uani . . . . . .
C1 C 0.80664(17) 0.3353(2) 0.9185(2) 0.0332 1.0000 Uani . . . . . .
C2 C 0.77911(19) 0.3528(2) 0.9894(2) 0.0395 1.0000 Uani . . . . . .
C3 C 0.71610(19) 0.3711(2) 0.9786(2) 0.0381 1.0000 Uani . . . . . .
C4 C 0.68155(17) 0.3714(2) 0.8976(2) 0.0310 1.0000 Uani . . . . . .
C5 C 0.70882(14) 0.35360(19) 0.82210(19) 0.0223 1.0000 Uani . . . . . .
C6 C 0.77181(14) 0.33443(19) 0.83317(19) 0.0236 1.0000 Uani . . . . . .
C7 C 0.79888(14) 0.31741(19) 0.7577(2) 0.0232 1.0000 Uani . . . . . .
C8 C 0.76561(14) 0.32067(19) 0.67538(19) 0.0216 1.0000 Uani . . . . . .
C9 C 0.70251(13) 0.33880(18) 0.66410(18) 0.0194 1.0000 Uani . . . . . .
C10 C 0.67486(14) 0.35393(19) 0.73665(19) 0.0215 1.0000 Uani . . . . . .
C11 C 0.66436(13) 0.33448(18) 0.57619(18) 0.0190 1.0000 Uani . . . . . .
C12 C 0.61197(14) 0.2813(2) 0.5650(2) 0.0243 1.0000 Uani . . . . . .
C13 C 0.57723(15) 0.2742(2) 0.4841(2) 0.0281 1.0000 Uani . . . . . .
C14 C 0.59429(14) 0.3220(2) 0.4145(2) 0.0248 1.0000 Uani . . . . . .
C15 C 0.66402(13) 0.43236(19) 0.35848(18) 0.0196 1.0000 Uani . . . . . .
C16 C 0.64039(14) 0.4182(2) 0.27069(19) 0.0267 1.0000 Uani . . . . . .
C17 C 0.65761(15) 0.4764(2) 0.20892(19) 0.0288 1.0000 Uani . . . . . .
C18 C 0.69694(14) 0.5475(2) 0.23607(19) 0.0265 1.0000 Uani . . . . . .
C19 C 0.71847(13) 0.5565(2) 0.32442(18) 0.0216 1.0000 Uani . . . . . .
C20 C 0.64653(12) 0.37465(19) 0.42945(17) 0.0180 1.0000 Uani . . . . . .
C21 C 0.65073(13) 0.58127(19) 0.64882(18) 0.0181 1.0000 Uani . . . . . .
C22 C 0.59975(13) 0.5502(2) 0.59141(18) 0.0226 1.0000 Uani . . . . . .
C23 C 0.54578(13) 0.5328(2) 0.6220(2) 0.0272 1.0000 Uani . . . . . .
C24 C 0.54152(14) 0.5444(2) 0.7097(2) 0.0279 1.0000 Uani . . . . . .
C25 C 0.59191(14) 0.5747(2) 0.7670(2) 0.0273 1.0000 Uani . . . . . .
C26 C 0.64571(13) 0.5936(2) 0.73636(19) 0.0219 1.0000 Uani . . . . . .
C27 C 0.77795(12) 0.62648(18) 0.70006(17) 0.0162 1.0000 Uani . . . . . .
C28 C 0.80374(13) 0.55487(19) 0.75230(18) 0.0203 1.0000 Uani . . . . . .
C29 C 0.85100(14) 0.5702(2) 0.82028(19) 0.0248 1.0000 Uani . . . . . .
C30 C 0.87363(13) 0.6571(2) 0.83657(19) 0.0251 1.0000 Uani . . . . . .
C31 C 0.84762(14) 0.7290(2) 0.78615(19) 0.0260 1.0000 Uani . . . . . .
C32 C 0.79994(13) 0.7138(2) 0.71833(18) 0.0207 1.0000 Uani . . . . . .
C33 C 0.71119(12) 0.70642(18) 0.54780(16) 0.0161 1.0000 Uani . . . . . .
C34 C 0.66502(13) 0.7680(2) 0.55952(18) 0.0218 1.0000 Uani . . . . . .
C35 C 0.66066(14) 0.8516(2) 0.51829(19) 0.0239 1.0000 Uani . . . . . .
C36 C 0.70154(14) 0.8747(2) 0.46313(19) 0.0233 1.0000 Uani . . . . . .
C37 C 0.74654(14) 0.8141(2) 0.44869(18) 0.0227 1.0000 Uani . . . . . .
C38 C 0.75144(12) 0.73175(18) 0.49210(17) 0.0171 1.0000 Uani . . . . . .
C39 C 0.85366(12) 0.67602(19) 0.52779(17) 0.0163 1.0000 Uani . . . . . .
C40 C 0.87966(12) 0.75778(19) 0.55615(18) 0.0185 1.0000 Uani . . . . . .
C41 C 0.93772(14) 0.7592(2) 0.60418(18) 0.0230 1.0000 Uani . . . . . .
C42 C 0.96936(13) 0.6792(2) 0.62213(18) 0.0216 1.0000 Uani . . . . . .
C43 C 0.94363(13) 0.5975(2) 0.59252(18) 0.0204 1.0000 Uani . . . . . .
C44 C 0.88441(12) 0.59360(18) 0.54497(17) 0.0170 1.0000 Uani . . . . . .
C45 C 0.86295(12) 0.47931(18) 0.39389(17) 0.0166 1.0000 Uani . . . . . .
C46 C 0.82988(14) 0.41670(19) 0.33730(19) 0.0222 1.0000 Uani . . . . . .
C47 C 0.84074(15) 0.4076(2) 0.2522(2) 0.0269 1.0000 Uani . . . . . .
C48 C 0.88454(15) 0.4601(2) 0.22159(19) 0.0276 1.0000 Uani . . . . . .
C49 C 0.91747(14) 0.5225(2) 0.2771(2) 0.0274 1.0000 Uani . . . . . .
C50 C 0.90701(13) 0.5320(2) 0.36289(19) 0.0220 1.0000 Uani . . . . . .
C51 C 0.89779(13) 0.40200(18) 0.56453(18) 0.0181 1.0000 Uani . . . . . .
C52 C 0.92350(14) 0.3341(2) 0.52068(19) 0.0250 1.0000 Uani . . . . . .
C53 C 0.95972(15) 0.2673(2) 0.5667(2) 0.0297 1.0000 Uani . . . . . .
C54 C 0.97039(14) 0.2686(2) 0.6572(2) 0.0279 1.0000 Uani . . . . . .
C55 C 0.94524(13) 0.3367(2) 0.70209(19) 0.0250 1.0000 Uani . . . . . .
C56 C 0.90846(13) 0.4025(2) 0.65596(19) 0.0231 1.0000 Uani . . . . . .
C57 C 0.44385(19) 0.1816(4) 0.1243(3) 0.0567 1.0000 Uani . . . . . .
C58 C 0.47764(14) 0.2125(2) 0.2102(2) 0.0274 1.0000 Uani . . . . . .
C59 C 0.44820(19) 0.1947(3) 0.2884(3) 0.0484 1.0000 Uani . . . . . .
H11 H 0.8490 0.3227 0.9264 0.0402 1.0000 Uiso R . . . . .
H21 H 0.8023 0.3537 1.0466 0.0475 1.0000 Uiso R . . . . .
H31 H 0.6975 0.3827 1.0288 0.0473 1.0000 Uiso R . . . . .
H41 H 0.6392 0.3836 0.8909 0.0386 1.0000 Uiso R . . . . .
H71 H 0.8410 0.3037 0.7647 0.0286 1.0000 Uiso R . . . . .
H81 H 0.7848 0.3103 0.6256 0.0274 1.0000 Uiso R . . . . .
H101 H 0.6322 0.3641 0.7292 0.0269 1.0000 Uiso R . . . . .
H121 H 0.6006 0.2500 0.6137 0.0288 1.0000 Uiso R . . . . .
H131 H 0.5417 0.2374 0.4754 0.0364 1.0000 Uiso R . . . . .
H141 H 0.5706 0.3187 0.3577 0.0315 1.0000 Uiso R . . . . .
H161 H 0.6130 0.3697 0.2535 0.0342 1.0000 Uiso R . . . . .
H171 H 0.6425 0.4678 0.1484 0.0347 1.0000 Uiso R . . . . .
H181 H 0.7085 0.5891 0.1947 0.0301 1.0000 Uiso R . . . . .
H191 H 0.7459 0.6048 0.3428 0.0281 1.0000 Uiso R . . . . .
H221 H 0.6026 0.5412 0.5313 0.0278 1.0000 Uiso R . . . . .
H231 H 0.5113 0.5128 0.5822 0.0346 1.0000 Uiso R . . . . .
H241 H 0.5046 0.5315 0.7307 0.0358 1.0000 Uiso R . . . . .
H251 H 0.5898 0.5818 0.8275 0.0333 1.0000 Uiso R . . . . .
H261 H 0.6794 0.6169 0.7756 0.0262 1.0000 Uiso R . . . . .
H281 H 0.7883 0.4951 0.7408 0.0261 1.0000 Uiso R . . . . .
H291 H 0.8680 0.5211 0.8560 0.0335 1.0000 Uiso R . . . . .
H301 H 0.9069 0.6674 0.8822 0.0317 1.0000 Uiso R . . . . .
H311 H 0.8628 0.7889 0.7975 0.0319 1.0000 Uiso R . . . . .
H321 H 0.7819 0.7634 0.6844 0.0263 1.0000 Uiso R . . . . .
H341 H 0.6358 0.7512 0.5951 0.0276 1.0000 Uiso R . . . . .
H351 H 0.6302 0.8936 0.5286 0.0296 1.0000 Uiso R . . . . .
H361 H 0.6983 0.9320 0.4345 0.0266 1.0000 Uiso R . . . . .
H371 H 0.7740 0.8290 0.4097 0.0281 1.0000 Uiso R . . . . .
H401 H 0.8577 0.8127 0.5428 0.0213 1.0000 Uiso R . . . . .
H411 H 0.9559 0.8153 0.6243 0.0276 1.0000 Uiso R . . . . .
H421 H 1.0091 0.6803 0.6555 0.0247 1.0000 Uiso R . . . . .
H431 H 0.9664 0.5431 0.6044 0.0256 1.0000 Uiso R . . . . .
H461 H 0.8001 0.3799 0.3580 0.0257 1.0000 Uiso R . . . . .
H471 H 0.8177 0.3651 0.2141 0.0329 1.0000 Uiso R . . . . .
H481 H 0.8919 0.4533 0.1631 0.0361 1.0000 Uiso R . . . . .
H491 H 0.9474 0.5589 0.2564 0.0299 1.0000 Uiso R . . . . .
H501 H 0.9302 0.5742 0.4011 0.0271 1.0000 Uiso R . . . . .
H521 H 0.9161 0.3328 0.4584 0.0315 1.0000 Uiso R . . . . .
H531 H 0.9772 0.2212 0.5355 0.0363 1.0000 Uiso R . . . . .
H541 H 0.9943 0.2221 0.6886 0.0331 1.0000 Uiso R . . . . .
H551 H 0.9540 0.3392 0.7643 0.0317 1.0000 Uiso R . . . . .
H561 H 0.8901 0.4478 0.6869 0.0291 1.0000 Uiso R . . . . .
H571 H 0.4070 0.1531 0.1330 0.0710 1.0000 Uiso R . . . . .
H572 H 0.4680 0.1395 0.0984 0.0710 1.0000 Uiso R . . . . .
H573 H 0.4349 0.2325 0.0866 0.0710 1.0000 Uiso R . . . . .
H591 H 0.4734 0.2168 0.3395 0.0606 1.0000 Uiso R . . . . .
H592 H 0.4423 0.1312 0.2940 0.0606 1.0000 Uiso R . . . . .
H593 H 0.4100 0.2247 0.2815 0.0606 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.082034(13)
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 . 2.2600(8) yes
Cu1 . P2 . 2.2716(8) yes
Cu1 . N1 . 2.105(2) yes
Cu1 . N2 . 2.099(2) yes
P1 . C21 . 1.828(3) yes
P1 . C27 . 1.825(3) yes
P1 . C33 . 1.825(3) yes
P2 . C44 . 1.824(3) yes
P2 . C45 . 1.835(3) yes
P2 . C51 . 1.830(3) yes
P3 . F3 2_676 1.5921(18) yes
P3 . F2 2_676 1.587(2) yes
P3 . F1 2_676 1.581(2) yes
P3 . F1 . 1.581(2) yes
P3 . F2 . 1.587(2) yes
P3 . F3 . 1.5921(18) yes
P4 . F4 2_776 1.6055(17) yes
P4 . F5 2_776 1.5985(17) yes
P4 . F6 2_776 1.5955(18) yes
P4 . F4 . 1.6055(17) yes
P4 . F5 . 1.5985(17) yes
P4 . F6 . 1.5955(18) yes
O1 . C38 . 1.399(3) yes
O1 . C39 . 1.394(3) yes
O2 . C58 . 1.210(4) yes
N1 . C11 . 1.353(4) yes
N1 . C20 . 1.354(3) yes
N2 . C15 . 1.344(4) yes
N2 . C19 . 1.338(4) yes
C1 . C2 . 1.363(5) yes
C1 . C6 . 1.418(4) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.413(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.361(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.423(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.414(4) yes
C5 . C10 . 1.412(4) yes
C6 . C7 . 1.419(4) yes
C7 . C8 . 1.365(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.414(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.381(4) yes
C9 . C11 . 1.483(4) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.392(4) yes
C12 . C13 . 1.365(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.388(4) yes
C13 . H131 . 0.950 no
C14 . C20 . 1.386(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.389(4) yes
C15 . C20 . 1.487(4) yes
C16 . C17 . 1.382(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.385(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.379(4) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C21 . C22 . 1.401(4) yes
C21 . C26 . 1.387(4) yes
C22 . C23 . 1.385(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.383(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.387(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.386(4) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.394(4) yes
C27 . C32 . 1.387(4) yes
C28 . C29 . 1.381(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.383(4) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.384(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.385(4) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.404(4) yes
C33 . C38 . 1.390(4) yes
C34 . C35 . 1.381(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.386(4) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.386(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.380(4) yes
C37 . H371 . 0.950 no
C39 . C40 . 1.376(4) yes
C39 . C44 . 1.397(4) yes
C40 . C41 . 1.384(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.377(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.377(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.404(4) yes
C43 . H431 . 0.950 no
C45 . C46 . 1.396(4) yes
C45 . C50 . 1.395(4) yes
C46 . C47 . 1.381(4) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.386(4) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.384(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.389(4) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . C52 . 1.382(4) yes
C51 . C56 . 1.394(4) yes
C52 . C53 . 1.392(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.381(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.387(4) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.388(4) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C57 . C58 . 1.488(5) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . C59 . 1.488(5) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 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 . 112.01(3) yes
P1 . Cu1 . N1 . 109.59(6) yes
P2 . Cu1 . N1 . 131.94(6) yes
P1 . Cu1 . N2 . 113.42(7) yes
P2 . Cu1 . N2 . 104.26(7) yes
N1 . Cu1 . N2 . 79.68(9) yes
Cu1 . P1 . C21 . 116.15(9) yes
Cu1 . P1 . C27 . 117.08(9) yes
C21 . P1 . C27 . 104.86(12) yes
Cu1 . P1 . C33 . 111.16(9) yes
C21 . P1 . C33 . 104.27(13) yes
C27 . P1 . C33 . 101.62(12) yes
Cu1 . P2 . C44 . 112.93(9) yes
Cu1 . P2 . C45 . 113.83(9) yes
C44 . P2 . C45 . 102.52(12) yes
Cu1 . P2 . C51 . 120.44(9) yes
C44 . P2 . C51 . 102.31(13) yes
C45 . P2 . C51 . 102.65(12) yes
F3 2_676 P3 . F2 2_676 90.30(10) yes
F3 2_676 P3 . F1 2_676 89.98(13) yes
F2 2_676 P3 . F1 2_676 89.96(15) yes
F3 2_676 P3 . F1 . 90.02(13) yes
F2 2_676 P3 . F1 . 90.04(15) yes
F1 2_676 P3 . F1 . 179.993 yes
F3 2_676 P3 . F2 . 89.70(10) yes
F2 2_676 P3 . F2 . 179.993 yes
F1 2_676 P3 . F2 . 90.04(15) yes
F1 . P3 . F2 . 89.96(15) yes
F3 2_676 P3 . F3 . 179.993 yes
F2 2_676 P3 . F3 . 89.70(10) yes
F1 2_676 P3 . F3 . 90.02(13) yes
F1 . P3 . F3 . 89.98(13) yes
F2 . P3 . F3 . 90.30(10) yes
F4 2_776 P4 . F5 2_776 90.17(9) yes
F4 2_776 P4 . F6 2_776 90.23(9) yes
F5 2_776 P4 . F6 2_776 90.26(10) yes
F4 2_776 P4 . F4 . 179.993 yes
F5 2_776 P4 . F4 . 89.83(9) yes
F6 2_776 P4 . F4 . 89.77(9) yes
F4 2_776 P4 . F5 . 89.83(9) yes
F5 2_776 P4 . F5 . 179.993 yes
F6 2_776 P4 . F5 . 89.74(10) yes
F4 . P4 . F5 . 90.17(9) yes
F4 2_776 P4 . F6 . 89.77(9) yes
F5 2_776 P4 . F6 . 89.74(10) yes
F6 2_776 P4 . F6 . 179.993 yes
F4 . P4 . F6 . 90.23(9) yes
F5 . P4 . F6 . 90.26(10) yes
C38 . O1 . C39 . 118.5(2) yes
Cu1 . N1 . C11 . 127.96(19) yes
Cu1 . N1 . C20 . 112.75(18) yes
C11 . N1 . C20 . 117.5(2) yes
Cu1 . N2 . C15 . 113.40(18) yes
Cu1 . N2 . C19 . 126.95(19) yes
C15 . N2 . C19 . 118.1(2) yes
C2 . C1 . C6 . 119.9(3) yes
C2 . C1 . H11 . 119.9 no
C6 . C1 . H11 . 120.1 no
C1 . C2 . C3 . 120.5(3) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 119.3 no
C2 . C3 . C4 . 120.9(3) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 120.1(3) yes
C3 . C4 . H41 . 120.4 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 118.9(3) yes
C4 . C5 . C10 . 122.0(3) yes
C6 . C5 . C10 . 119.1(3) yes
C1 . C6 . C5 . 119.6(3) yes
C1 . C6 . C7 . 121.6(3) yes
C5 . C6 . C7 . 118.7(3) yes
C6 . C7 . C8 . 121.4(3) yes
C6 . C7 . H71 . 119.2 no
C8 . C7 . H71 . 119.5 no
C7 . C8 . C9 . 120.1(3) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 119.6(3) yes
C8 . C9 . C11 . 121.1(2) yes
C10 . C9 . C11 . 119.0(3) yes
C5 . C10 . C9 . 121.1(3) yes
C5 . C10 . H101 . 119.3 no
C9 . C10 . H101 . 119.6 no
C9 . C11 . N1 . 119.0(2) yes
C9 . C11 . C12 . 118.9(3) yes
N1 . C11 . C12 . 122.1(3) yes
C11 . C12 . C13 . 119.8(3) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 120.7 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C20 . 118.8(3) yes
C13 . C14 . H141 . 120.6 no
C20 . C14 . H141 . 120.6 no
N2 . C15 . C16 . 122.4(3) yes
N2 . C15 . C20 . 115.5(2) yes
C16 . C15 . C20 . 122.1(3) yes
C15 . C16 . C17 . 118.5(3) yes
C15 . C16 . H161 . 120.7 no
C17 . C16 . H161 . 120.7 no
C16 . C17 . C18 . 119.4(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.3 no
C17 . C18 . C19 . 118.4(3) yes
C17 . C18 . H181 . 120.6 no
C19 . C18 . H181 . 121.0 no
C18 . C19 . N2 . 123.1(3) yes
C18 . C19 . H191 . 118.3 no
N2 . C19 . H191 . 118.6 no
C15 . C20 . C14 . 120.6(2) yes
C15 . C20 . N1 . 116.5(2) yes
C14 . C20 . N1 . 122.8(3) yes
P1 . C21 . C22 . 117.9(2) yes
P1 . C21 . C26 . 123.6(2) yes
C22 . C21 . C26 . 118.4(3) yes
C21 . C22 . C23 . 120.3(3) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.8(3) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 119.3(3) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.2(3) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 121.1(3) yes
C21 . C26 . H261 . 119.4 no
C25 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 117.2(2) yes
P1 . C27 . C32 . 123.7(2) yes
C28 . C27 . C32 . 118.9(3) yes
C27 . C28 . C29 . 120.6(3) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 120.0(3) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . C31 . 119.8(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 120.2(3) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.8 no
C27 . C32 . C31 . 120.4(3) yes
C27 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 119.9 no
P1 . C33 . C34 . 122.7(2) yes
P1 . C33 . C38 . 119.5(2) yes
C34 . C33 . C38 . 117.8(2) yes
C33 . C34 . C35 . 120.9(3) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.8(3) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C37 . 120.3(3) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 119.3(3) yes
C36 . C37 . H371 . 120.6 no
C38 . C37 . H371 . 120.2 no
O1 . C38 . C33 . 118.6(2) yes
O1 . C38 . C37 . 119.5(2) yes
C33 . C38 . C37 . 121.8(3) yes
O1 . C39 . C40 . 122.6(2) yes
O1 . C39 . C44 . 115.3(2) yes
C40 . C39 . C44 . 122.0(2) yes
C39 . C40 . C41 . 119.5(3) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 119.9(3) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 120.4(3) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 121.0(3) yes
C42 . C43 . H431 . 119.4 no
C44 . C43 . H431 . 119.6 no
P2 . C44 . C43 . 123.3(2) yes
P2 . C44 . C39 . 119.7(2) yes
C43 . C44 . C39 . 117.0(2) yes
P2 . C45 . C46 . 118.3(2) yes
P2 . C45 . C50 . 122.9(2) yes
C46 . C45 . C50 . 118.8(3) yes
C45 . C46 . C47 . 120.3(3) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 120.8(3) yes
C46 . C47 . H471 . 119.5 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 119.4(3) yes
C47 . C48 . H481 . 120.3 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 120.3(3) yes
C48 . C49 . H491 . 119.7 no
C50 . C49 . H491 . 120.0 no
C45 . C50 . C49 . 120.5(3) yes
C45 . C50 . H501 . 119.5 no
C49 . C50 . H501 . 120.0 no
P2 . C51 . C52 . 122.0(2) yes
P2 . C51 . C56 . 119.0(2) yes
C52 . C51 . C56 . 118.9(3) yes
C51 . C52 . C53 . 120.8(3) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 119.6 no
C52 . C53 . C54 . 119.9(3) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 120.3 no
C53 . C54 . C55 . 119.9(3) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 120.0(3) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 120.0 no
C51 . C56 . C55 . 120.5(3) yes
C51 . C56 . H561 . 119.7 no
C55 . C56 . H561 . 119.8 no
C58 . C57 . H571 . 109.5 no
C58 . C57 . H572 . 109.6 no
H571 . C57 . H572 . 109.5 no
C58 . C57 . H573 . 109.3 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C57 . C58 . O2 . 122.0(3) yes
C57 . C58 . C59 . 116.4(3) yes
O2 . C58 . C59 . 121.6(3) yes
C58 . C59 . H591 . 109.6 no
C58 . C59 . H592 . 109.4 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 109.3 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
15 3 9 x .
22 5 5 x .
19 12 1 x .
-18 10 1 x .
-19 10 3 x .
20 3 9 x .
18 7 5 x .
18 9 2 x .
19 9 1 x .
20 8 3 x .
20 6 6 x .
18 7 3 x .
-27 1 3 x .
-27 0 4 x .
22 7 1 x .
18 9 1 x .
-26 2 1 x .
18 7 4 x .
-21 8 5 x .
19 8 0 x .
-14 8 14 x .
20 5 8 x .
-20 10 3 x .
19 7 5 x .
17 8 3 x .
20 10 0 x .
16 7 6 x .
5 1 1 x .
-18 10 2 x .
-16 11 2 x .
16 14 2 x .
-21 6 7 x .
1 3 3 x .
21 0 8 x .
16 3 11 x .
-4 4 6 x .
20 7 5 x .
18 8 2 x .
-18 8 1 x .
20 8 4 x .
-23 7 5 x .
-27 0 2 x .
18 9 0 x .
-15 10 5 x .
20 9 2 x .
23 6 4 x .
17 9 1 x .
17 7 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_BRF42_123K
_database_code_depnum_ccdc_archive 'CCDC 1528548'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-09-25
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf42_123k_0m in C2/m'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'


_exptl_crystal_recrystallization_method 
; 
DCM / ET2O 
;


# start Validation Reply Form
_vrf_PLAT602_BRF42_123K          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: No Peaks were found in the difference map
;


_vrf_PLAT029_BRF42_123K          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.956 Note  
RESPONSE: the structure is fully complete up to 0.84 ang of resolution. 
see inside the cif file for the full xprep output.

;
#end of refcif 
_cell_length_a                   23.5648(17)
_cell_length_b                   43.959(3)
_cell_length_c                   12.3463(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.788(3)
_cell_angle_gamma                90
_cell_volume                     12744.7(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1 '
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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            8

# Given Formula = C62 H44 Cl1.50 Cu1 F6 N2 O1 P3 
# Dc =      1.21 Fooo =   4732.00 Mu =     22.42 M =   1156.68
# Found Formula = C65 H51 Cl2 Cu1 F6 N2 O1.50 P3 
# Dc =      1.28 FOOO =   5032.00 Mu =     24.64 M =   1225.49

_chemical_formula_sum            'C65 H51 Cl2 Cu1 F6 N2 O1.50 P3'
_chemical_formula_moiety         'C65 H51 Cl2 Cu1 F6 N2 O1.50 P3'
_chemical_formula_weight         1225.49


_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5032
_exptl_absorpt_coefficient_mu    2.464

# Sheldrick geometric approximatio 0.86 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.88
_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    '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            44681
_reflns_number_total             11839
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11839 
# Theoretical number of reflections is about 24396 


_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         70.489
_diffrn_measured_fraction_theta_max 0.956

_diffrn_reflns_theta_full        70.480
_diffrn_measured_fraction_theta_full 0.956


_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -28
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              53
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   1.98
_oxford_diffrn_Wilson_scale      232.91

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

_refine_diff_density_min         -1.79
_refine_diff_density_max         1.74


# 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         11626
_refine_ls_number_restraints     265
_refine_ls_number_parameters     257
_oxford_refine_ls_R_factor_ref   0.0618
_refine_ls_wR_factor_ref         0.1530
_refine_ls_goodness_of_fit_ref   1.0572
_refine_ls_shift/su_max          0.0013285
_refine_ls_shift/su_mean         0.0000891


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11702
_refine_ls_R_factor_all          0.0622
_refine_ls_wR_factor_all         0.1531

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11247
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_gt          0.1527

# 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: 
 12.0 19.3 10.2 3.42 0.528 
;

# 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 0.288248(14) 0.365068(8) 0.21816(3) 0.0200 1.0000 Uani . U . . . .
P1 P 0.23375(2) 0.370385(13) 0.35859(5) 0.0194 1.0000 Uani . U . . . .
P2 P 0.27654(2) 0.318491(13) 0.13672(4) 0.0192 1.0000 Uani . U . . . .
P3 P 0.0000 0.29472(2) 0.5000 0.0268 1.0000 Uani S TU . . . .
P4 P 0.40282(5) 0.5000 -0.15511(9) 0.0362 1.0000 Uani S TU . . . .
F1 F -0.04757(7) 0.26847(4) 0.50524(16) 0.0440 1.0000 Uani . U . . . .
F2 F 0.4314(3) 0.5000 -0.2654(4) 0.1107 1.0000 Uani S TU . . . .
F3 F -0.00921(10) 0.29395(5) 0.37061(15) 0.0556 1.0000 Uani . U . . . .
F4 F 0.37714(12) 0.5000 -0.03980(19) 0.0430 1.0000 Uani S TU . . . .
F5 F 0.44672(10) 0.52587(5) -0.1073(2) 0.0729 1.0000 Uani . U . . . .
F6 F 0.36025(11) 0.47376(5) -0.19648(17) 0.0628 1.0000 Uani . U . . . .
F7 F -0.04714(7) 0.32017(4) 0.50679(19) 0.0523 1.0000 Uani . U . . . .
N1 N 0.26505(9) 0.39664(5) 0.09489(16) 0.0248 1.0000 Uani . U . . . .
N2 N 0.36057(8) 0.39271(4) 0.22773(17) 0.0224 1.0000 Uani . U . . . .
O1 O 0.16559(7) 0.34427(4) 0.16645(14) 0.0243 1.0000 Uani . U . . . .
O2 O 0.8326(3) 0.0000 0.3076(4) 0.1273 1.0000 Uani S TU . . . .
C1 C 0.25060(10) 0.40095(6) 0.4552(2) 0.0260 1.0000 Uani . U . . . .
C2 C 0.26516(12) 0.42922(6) 0.4145(3) 0.0359 1.0000 Uani . U . . . .
C3 C 0.27496(14) 0.45379(7) 0.4842(3) 0.0481 1.0000 Uani . U . . . .
C4 C 0.27187(14) 0.45025(8) 0.5943(3) 0.0517 1.0000 Uani . U . . . .
C5 C 0.25859(17) 0.42219(8) 0.6355(3) 0.0517 1.0000 Uani . U . . . .
C6 C 0.24773(13) 0.39770(7) 0.5666(2) 0.0362 1.0000 Uani . U . . . .
C7 C 0.22989(9) 0.33622(5) 0.44144(18) 0.0197 1.0000 Uani . U . . . .
C8 C 0.28117(10) 0.32127(5) 0.47065(19) 0.0226 1.0000 Uani . U . . . .
C9 C 0.28183(11) 0.29430(6) 0.5293(2) 0.0262 1.0000 Uani . U . . . .
C10 C 0.23090(11) 0.28205(6) 0.55820(19) 0.0261 1.0000 Uani . U . . . .
C11 C 0.17985(11) 0.29675(6) 0.5295(2) 0.0269 1.0000 Uani . U . . . .
C12 C 0.17913(10) 0.32396(6) 0.47205(19) 0.0229 1.0000 Uani . U . . . .
C13 C 0.15920(10) 0.37894(6) 0.3144(2) 0.0244 1.0000 Uani . U . . . .
C14 C 0.12716(11) 0.40098(7) 0.3657(2) 0.0332 1.0000 Uani . U . . . .
C15 C 0.07222(13) 0.40795(7) 0.3249(3) 0.0422 1.0000 Uani . U . . . .
C16 C 0.04816(12) 0.39378(8) 0.2322(3) 0.0421 1.0000 Uani . U . . . .
C17 C 0.07874(12) 0.37216(7) 0.1800(3) 0.0356 1.0000 Uani . U . . . .
C18 C 0.13345(11) 0.36488(6) 0.2224(2) 0.0253 1.0000 Uani . U . . . .
C19 C 0.16468(10) 0.31365(6) 0.19336(18) 0.0221 1.0000 Uani . U . . . .
C20 C 0.11718(10) 0.29978(6) 0.2303(2) 0.0262 1.0000 Uani . U . . . .
C21 C 0.11857(11) 0.26859(6) 0.2493(2) 0.0280 1.0000 Uani . U . . . .
C22 C 0.16587(11) 0.25171(6) 0.2301(2) 0.0283 1.0000 Uani . U . . . .
C23 C 0.21370(11) 0.26586(6) 0.19368(19) 0.0239 1.0000 Uani . U . . . .
C24 C 0.21427(10) 0.29737(5) 0.17658(18) 0.0209 1.0000 Uani . U . . . .
C25 C 0.26100(10) 0.32333(5) -0.00917(18) 0.0209 1.0000 Uani . U . . . .
C26 C 0.21845(10) 0.30715(5) -0.06964(19) 0.0236 1.0000 Uani . U . . . .
C27 C 0.21053(11) 0.31109(6) -0.1807(2) 0.0281 1.0000 Uani . U . . . .
C28 C 0.24464(12) 0.33115(6) -0.2332(2) 0.0295 1.0000 Uani . U . . . .
C29 C 0.28709(12) 0.34736(6) -0.1742(2) 0.0281 1.0000 Uani . U . . . .
C30 C 0.29526(11) 0.34351(6) -0.06211(19) 0.0253 1.0000 Uani . U . . . .
C31 C 0.33219(10) 0.28915(5) 0.14292(19) 0.0220 1.0000 Uani . U . . . .
C32 C 0.35762(12) 0.27920(7) 0.0512(2) 0.0322 1.0000 Uani . U . . . .
C33 C 0.40087(13) 0.25759(8) 0.0602(2) 0.0410 1.0000 Uani . U . . . .
C34 C 0.41993(12) 0.24579(7) 0.1605(2) 0.0362 1.0000 Uani . U . . . .
C35 C 0.39483(11) 0.25534(6) 0.2525(2) 0.0297 1.0000 Uani . U . . . .
C36 C 0.35148(10) 0.27682(6) 0.2438(2) 0.0255 1.0000 Uani . U . . . .
C37 C 0.21658(12) 0.39745(6) 0.0303(2) 0.0311 1.0000 Uani . U . . . .
C38 C 0.20619(14) 0.41797(7) -0.0538(2) 0.0373 1.0000 Uani . U . . . .
C39 C 0.24871(15) 0.43857(7) -0.0719(2) 0.0420 1.0000 Uani . U . . . .
C40 C 0.29984(14) 0.43782(6) -0.0085(2) 0.0360 1.0000 Uani . U . . . .
C41 C 0.30658(11) 0.41650(6) 0.0760(2) 0.0265 1.0000 Uani . U . . . .
C42 C 0.35947(11) 0.41470(6) 0.1500(2) 0.0270 1.0000 Uani . U . . . .
C43 C 0.40421(12) 0.43505(7) 0.1414(3) 0.0377 1.0000 Uani . U . . . .
C44 C 0.45050(13) 0.43379(7) 0.2177(3) 0.0444 1.0000 Uani . U . . . .
C45 C 0.45023(12) 0.41292(7) 0.3014(3) 0.0379 1.0000 Uani . U . . . .
C46 C 0.40544(10) 0.39221(6) 0.3038(2) 0.0259 1.0000 Uani . U . . . .
C47 C 0.40901(10) 0.36845(6) 0.3894(2) 0.0243 1.0000 Uani . U . . . .
C48 C 0.41743(10) 0.33812(6) 0.3602(2) 0.0245 1.0000 Uani . U . . . .
C49 C 0.42806(10) 0.31577(6) 0.4385(2) 0.0240 1.0000 Uani . U . . . .
C50 C 0.43068(9) 0.32298(5) 0.5489(2) 0.0229 1.0000 Uani . U . . . .
C51 C 0.44350(10) 0.30018(6) 0.6315(2) 0.0257 1.0000 Uani . U . . . .
C52 C 0.44752(11) 0.30755(6) 0.7378(2) 0.0287 1.0000 Uani . U . . . .
C53 C 0.43844(10) 0.33833(6) 0.7729(2) 0.0277 1.0000 Uani . U . . . .
C54 C 0.44266(12) 0.34627(7) 0.8830(2) 0.0347 1.0000 Uani . U . . . .
C55 C 0.43315(12) 0.37636(8) 0.9141(2) 0.0386 1.0000 Uani . U . . . .
C56 C 0.41955(12) 0.39846(7) 0.8379(3) 0.0380 1.0000 Uani . U . . . .
C57 C 0.41548(11) 0.39161(6) 0.7259(2) 0.0304 1.0000 Uani . U . . . .
C58 C 0.40289(11) 0.41407(6) 0.6442(2) 0.0330 1.0000 Uani . U . . . .
C59 C 0.40103(11) 0.40713(6) 0.5369(2) 0.0301 1.0000 Uani . U . . . .
C60 C 0.41089(9) 0.37654(6) 0.5007(2) 0.0242 1.0000 Uani . U . . . .
C61 C 0.42158(9) 0.35352(6) 0.5805(2) 0.0234 1.0000 Uani . U . . . .
C62 C 0.42524(10) 0.36107(6) 0.6936(2) 0.0258 1.0000 Uani . U . . . .
C63 C 0.9120(4) 0.000000(7) 0.4371(9) 0.1067 1.0000 Uani S TU . . . .
C64 C 0.8867(4) 0.000000(10) 0.3317(9) 0.1411 1.0000 Uani S TU . . . .
C65 C 0.8041(4) 0.0000 0.2083(5) 0.0923 1.0000 Uani DS TU . . . .
C66 C 0.7408(5) 0.0000 0.1924(14) 0.1830 1.0000 Uiso DS U . . . .
C67 C 0.4206(3) 0.14413(14) 0.2603(4) 0.0750 0.6000 Uiso D U . . 1 .
Cl1 Cl 0.42119(8) 0.15151(5) 0.13010(15) 0.0769 0.6000 Uani D U . . 1 .
Cl2 Cl 0.39382(12) 0.11272(8) 0.3152(2) 0.1206 0.6000 Uani D U . . 1 .
Cl3 Cl 0.4088(2) 0.11212(12) 0.2409(4) 0.1213 0.4000 Uiso D U . . 2 .
C68 C 0.4143(11) 0.1007(2) 0.3680(6) 0.1422 0.4000 Uiso D U . . 2 .
Cl4 Cl 0.4016(3) 0.06464(17) 0.3464(6) 0.1674 0.4000 Uiso D U . . 2 .
H21 H 0.2684 0.4317 0.3389 0.0431 1.0000 Uiso R . . . . .
H31 H 0.2839 0.4731 0.4558 0.0577 1.0000 Uiso R . . . . .
H41 H 0.2789 0.4671 0.6418 0.0620 1.0000 Uiso R . . . . .
H51 H 0.2569 0.4197 0.7115 0.0621 1.0000 Uiso R . . . . .
H61 H 0.2382 0.3785 0.5957 0.0434 1.0000 Uiso R . . . . .
H81 H 0.3159 0.3296 0.4503 0.0271 1.0000 Uiso R . . . . .
H91 H 0.3169 0.2843 0.5493 0.0314 1.0000 Uiso R . . . . .
H101 H 0.2312 0.2635 0.5980 0.0314 1.0000 Uiso R . . . . .
H111 H 0.1452 0.2881 0.5491 0.0323 1.0000 Uiso R . . . . .
H121 H 0.1441 0.3342 0.4538 0.0274 1.0000 Uiso R . . . . .
H141 H 0.1435 0.4111 0.4287 0.0398 1.0000 Uiso R . . . . .
H151 H 0.0509 0.4225 0.3613 0.0506 1.0000 Uiso R . . . . .
H161 H 0.0107 0.3990 0.2040 0.0505 1.0000 Uiso R . . . . .
H171 H 0.0624 0.3624 0.1162 0.0427 1.0000 Uiso R . . . . .
H201 H 0.0843 0.3114 0.2427 0.0314 1.0000 Uiso R . . . . .
H211 H 0.0865 0.2588 0.2756 0.0336 1.0000 Uiso R . . . . .
H221 H 0.1659 0.2303 0.2416 0.0340 1.0000 Uiso R . . . . .
H231 H 0.2462 0.2540 0.1805 0.0287 1.0000 Uiso R . . . . .
H261 H 0.1949 0.2934 -0.0344 0.0284 1.0000 Uiso R . . . . .
H271 H 0.1816 0.3000 -0.2217 0.0338 1.0000 Uiso R . . . . .
H281 H 0.2388 0.3338 -0.3096 0.0354 1.0000 Uiso R . . . . .
H291 H 0.3105 0.3610 -0.2101 0.0338 1.0000 Uiso R . . . . .
H301 H 0.3243 0.3546 -0.0214 0.0304 1.0000 Uiso R . . . . .
H321 H 0.3452 0.2872 -0.0182 0.0387 1.0000 Uiso R . . . . .
H331 H 0.4176 0.2510 -0.0031 0.0493 1.0000 Uiso R . . . . .
H341 H 0.4498 0.2312 0.1662 0.0435 1.0000 Uiso R . . . . .
H351 H 0.4073 0.2471 0.3215 0.0356 1.0000 Uiso R . . . . .
H361 H 0.3347 0.2833 0.3073 0.0306 1.0000 Uiso R . . . . .
H371 H 0.1876 0.3832 0.0431 0.0373 1.0000 Uiso R . . . . .
H381 H 0.1711 0.4179 -0.0978 0.0448 1.0000 Uiso R . . . . .
H391 H 0.2428 0.4533 -0.1281 0.0504 1.0000 Uiso R . . . . .
H401 H 0.3298 0.4515 -0.0218 0.0431 1.0000 Uiso R . . . . .
H431 H 0.4028 0.4495 0.0842 0.0453 1.0000 Uiso R . . . . .
H441 H 0.4820 0.4470 0.2125 0.0533 1.0000 Uiso R . . . . .
H451 H 0.4805 0.4127 0.3572 0.0455 1.0000 Uiso R . . . . .
H481 H 0.4159 0.3328 0.2855 0.0294 1.0000 Uiso R . . . . .
H491 H 0.4335 0.2953 0.4168 0.0288 1.0000 Uiso R . . . . .
H511 H 0.4492 0.2797 0.6107 0.0308 1.0000 Uiso R . . . . .
H521 H 0.4565 0.2922 0.7906 0.0345 1.0000 Uiso R . . . . .
H541 H 0.4520 0.3312 0.9368 0.0416 1.0000 Uiso R . . . . .
H551 H 0.4362 0.3815 0.9890 0.0463 1.0000 Uiso R . . . . .
H561 H 0.4128 0.4187 0.8609 0.0456 1.0000 Uiso R . . . . .
H581 H 0.3957 0.4344 0.6654 0.0396 1.0000 Uiso R . . . . .
H591 H 0.3930 0.4227 0.4846 0.0361 1.0000 Uiso R . . . . .
H631 H 0.9521 0.0000 0.4340 0.1281 1.0000 Uiso RS . . . . .
H632 H 0.9010 0.0176 0.4745 0.1281 1.0000 Uiso R . . . . .
H642 H 0.9004 -0.0176 0.2979 0.1693 1.0000 Uiso R . . . . .
H651 H 0.8170 0.0199 0.1739 0.1108 1.0000 Uiso . . . . . .
H661 H 0.7309 0.0000 0.1143 0.2196 1.0000 Uiso . . . . . .
H663 H 0.7265 -0.0154 0.2222 0.2196 1.0000 Uiso . . . . . .
H671 H 0.4594 0.1447 0.2880 0.0900 0.6000 Uiso R . . . 1 .
H672 H 0.4007 0.1607 0.2891 0.0900 0.6000 Uiso R . . . 1 .
H681 H 0.4498 0.1053 0.4071 0.1707 0.4000 Uiso R . . . 2 .
H682 H 0.3843 0.1091 0.4051 0.1707 0.4000 Uiso R . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0241287(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P1 . 2.2543(7) yes
Cu1 . P2 . 2.2876(7) yes
Cu1 . N1 . 2.098(2) yes
Cu1 . N2 . 2.089(2) yes
P1 . C1 . 1.818(3) yes
P1 . C7 . 1.824(2) yes
P1 . C13 . 1.834(2) yes
P2 . C24 . 1.838(2) yes
P2 . C25 . 1.820(2) yes
P2 . C31 . 1.836(2) yes
P3 . F1 5_556 1.6137(17) yes
P3 . F3 5_556 1.5944(19) yes
P3 . F7 5_556 1.5837(18) yes
P3 . F1 . 1.6137(17) yes
P3 . F3 . 1.5944(19) yes
P3 . F7 . 1.5837(18) yes
P4 . F5 6_565 1.615(2) yes
P4 . F6 6_565 1.585(2) yes
P4 . F2 . 1.569(3) yes
P4 . F4 . 1.593(2) yes
P4 . F5 . 1.615(2) yes
P4 . F6 . 1.585(2) yes
N1 . C37 . 1.338(3) yes
N1 . C41 . 1.346(3) yes
N2 . C42 . 1.361(3) yes
N2 . C46 . 1.354(3) yes
O1 . C18 . 1.399(3) yes
O1 . C19 . 1.387(3) yes
O2 . C64 . 1.286(12) yes
O2 . C65 . 1.347(10) yes
C1 . C2 . 1.394(4) yes
C1 . C6 . 1.391(4) yes
C2 . C3 . 1.388(4) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.375(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.380(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.382(4) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.396(3) yes
C7 . C12 . 1.393(3) yes
C8 . C9 . 1.388(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.389(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.385(4) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.390(4) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.410(4) yes
C13 . C18 . 1.388(4) yes
C14 . C15 . 1.384(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.383(5) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.384(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.950 no
C19 . C20 . 1.385(3) yes
C19 . C24 . 1.400(3) yes
C20 . C21 . 1.391(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.376(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.394(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.401(3) yes
C23 . H231 . 0.950 no
C25 . C26 . 1.394(3) yes
C25 . C30 . 1.398(3) yes
C26 . C27 . 1.379(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.390(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.384(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.391(3) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.395(4) yes
C31 . C36 . 1.399(3) yes
C32 . C33 . 1.391(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.383(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.389(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.389(4) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.381(4) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.383(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.381(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.401(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.485(4) yes
C42 . C43 . 1.393(4) yes
C43 . C44 . 1.382(5) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.381(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.396(4) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.484(4) yes
C47 . C48 . 1.399(3) yes
C47 . C60 . 1.416(4) yes
C48 . C49 . 1.386(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.395(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.444(4) yes
C50 . C61 . 1.419(3) yes
C51 . C52 . 1.348(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.442(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.399(4) yes
C53 . C62 . 1.415(4) yes
C54 . C55 . 1.401(4) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.371(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.411(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.425(4) yes
C57 . C62 . 1.424(4) yes
C58 . C59 . 1.357(4) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.442(4) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.420(4) yes
C61 . C62 . 1.431(4) yes
C63 . H632 6_555 0.950 no
C63 . C64 . 1.386(15) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C64 . H642 6_555 0.950 no
C64 . H642 . 0.950 no
C65 . H651 6_555 1.030 no
C65 . C66 . 1.488(5) yes
C65 . H651 . 1.030 no
C66 . H663 6_555 0.852 no
C66 . H661 . 0.972 no
C66 . H663 . 0.852 no
C67 . Cl1 . 1.641(4) yes
C67 . Cl2 . 1.684(4) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
Cl3 . C68 . 1.642(5) yes
C68 . Cl4 . 1.632(5) yes
C68 . H681 . 0.950 no
C68 . H682 . 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 . 112.04(2) yes
P1 . Cu1 . N1 . 111.02(6) yes
P2 . Cu1 . N1 . 104.99(6) yes
P1 . Cu1 . N2 . 114.25(6) yes
P2 . Cu1 . N2 . 127.85(6) yes
N1 . Cu1 . N2 . 79.52(8) yes
Cu1 . P1 . C1 . 118.28(8) yes
Cu1 . P1 . C7 . 113.84(8) yes
C1 . P1 . C7 . 105.01(11) yes
Cu1 . P1 . C13 . 112.68(8) yes
C1 . P1 . C13 . 101.23(11) yes
C7 . P1 . C13 . 104.15(11) yes
Cu1 . P2 . C24 . 113.84(8) yes
Cu1 . P2 . C25 . 109.70(8) yes
C24 . P2 . C25 . 102.99(11) yes
Cu1 . P2 . C31 . 123.42(8) yes
C24 . P2 . C31 . 102.56(11) yes
C25 . P2 . C31 . 101.97(11) yes
F1 5_556 P3 . F3 5_556 89.31(10) yes
F1 5_556 P3 . F7 5_556 90.60(9) yes
F3 5_556 P3 . F7 5_556 91.76(12) yes
F1 5_556 P3 . F1 . 88.71(13) yes
F3 5_556 P3 . F1 . 88.94(11) yes
F7 5_556 P3 . F1 . 179.01(11) yes
F1 5_556 P3 . F3 . 88.94(11) yes
F3 5_556 P3 . F3 . 177.55(17) yes
F7 5_556 P3 . F3 . 89.97(12) yes
F1 . P3 . F3 . 89.31(10) yes
F1 5_556 P3 . F7 . 179.01(11) yes
F3 5_556 P3 . F7 . 89.97(12) yes
F7 5_556 P3 . F7 . 90.11(14) yes
F1 . P3 . F7 . 90.60(9) yes
F3 . P3 . F7 . 91.76(12) yes
F5 6_565 P4 . F6 6_565 177.18(14) yes
F5 6_565 P4 . F2 . 90.5(2) yes
F6 6_565 P4 . F2 . 91.52(19) yes
F5 6_565 P4 . F4 . 87.30(13) yes
F6 6_565 P4 . F4 . 90.60(12) yes
F2 . P4 . F4 . 176.9(3) yes
F5 6_565 P4 . F5 . 89.5(2) yes
F6 6_565 P4 . F5 . 88.52(13) yes
F2 . P4 . F5 . 90.5(2) yes
F4 . P4 . F5 . 87.30(13) yes
F5 6_565 P4 . F6 . 88.52(13) yes
F6 6_565 P4 . F6 . 93.38(19) yes
F2 . P4 . F6 . 91.52(19) yes
F4 . P4 . F6 . 90.60(12) yes
F5 . P4 . F6 . 177.18(14) yes
Cu1 . N1 . C37 . 127.42(17) yes
Cu1 . N1 . C41 . 113.94(17) yes
C37 . N1 . C41 . 118.4(2) yes
Cu1 . N2 . C42 . 113.95(17) yes
Cu1 . N2 . C46 . 128.02(16) yes
C42 . N2 . C46 . 117.9(2) yes
C18 . O1 . C19 . 119.34(18) yes
C64 . O2 . C65 . 128.3(7) yes
P1 . C1 . C2 . 118.0(2) yes
P1 . C1 . C6 . 123.2(2) yes
C2 . C1 . C6 . 118.8(2) yes
C1 . C2 . C3 . 120.3(3) yes
C1 . C2 . H21 . 119.8 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 120.3(3) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.8(3) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 120.4(3) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.8 no
C1 . C6 . C5 . 120.4(3) yes
C1 . C6 . H61 . 119.8 no
C5 . C6 . H61 . 119.8 no
P1 . C7 . C8 . 116.75(17) yes
P1 . C7 . C12 . 123.71(18) yes
C8 . C7 . C12 . 119.5(2) yes
C7 . C8 . C9 . 120.6(2) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C10 . 119.5(2) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 120.2(2) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.3(2) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.9 no
C7 . C12 . C11 . 119.8(2) yes
C7 . C12 . H121 . 120.1 no
C11 . C12 . H121 . 120.1 no
P1 . C13 . C14 . 122.9(2) yes
P1 . C13 . C18 . 119.62(19) yes
C14 . C13 . C18 . 117.4(2) yes
C13 . C14 . C15 . 120.6(3) yes
C13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 120.5(3) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.1(3) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 119.1(3) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.4 no
O1 . C18 . C13 . 118.3(2) yes
O1 . C18 . C17 . 119.2(2) yes
C13 . C18 . C17 . 122.3(2) yes
O1 . C19 . C20 . 122.4(2) yes
O1 . C19 . C24 . 115.5(2) yes
C20 . C19 . C24 . 122.1(2) yes
C19 . C20 . C21 . 118.8(2) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 120.7(2) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.5(2) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.8 no
P2 . C24 . C23 . 123.89(19) yes
P2 . C24 . C19 . 118.43(17) yes
C23 . C24 . C19 . 117.7(2) yes
P2 . C25 . C26 . 123.12(18) yes
P2 . C25 . C30 . 117.42(18) yes
C26 . C25 . C30 . 119.4(2) yes
C25 . C26 . C27 . 120.0(2) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 120.5(2) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 120.1(2) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 119.6(2) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.3 no
C25 . C30 . C29 . 120.3(2) yes
C25 . C30 . H301 . 119.9 no
C29 . C30 . H301 . 119.8 no
P2 . C31 . C32 . 122.68(19) yes
P2 . C31 . C36 . 119.16(18) yes
C32 . C31 . C36 . 118.1(2) yes
C31 . C32 . C33 . 120.7(3) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 120.6(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 119.4(3) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 120.2(2) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.9 no
C31 . C36 . C35 . 121.0(2) yes
C31 . C36 . H361 . 119.5 no
C35 . C36 . H361 . 119.5 no
N1 . C37 . C38 . 123.7(3) yes
N1 . C37 . H371 . 118.2 no
C38 . C37 . H371 . 118.1 no
C37 . C38 . C39 . 117.7(3) yes
C37 . C38 . H381 . 121.3 no
C39 . C38 . H381 . 121.1 no
C38 . C39 . C40 . 120.1(3) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 119.8 no
C39 . C40 . C41 . 118.5(3) yes
C39 . C40 . H401 . 120.8 no
C41 . C40 . H401 . 120.7 no
C40 . C41 . N1 . 121.6(3) yes
C40 . C41 . C42 . 122.1(2) yes
N1 . C41 . C42 . 116.3(2) yes
C41 . C42 . N2 . 116.0(2) yes
C41 . C42 . C43 . 121.4(2) yes
N2 . C42 . C43 . 122.7(3) yes
C42 . C43 . C44 . 118.8(3) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . C45 . 118.9(3) yes
C43 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 120.7 no
C44 . C45 . C46 . 120.0(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . N2 . 121.5(2) yes
C45 . C46 . C47 . 118.4(2) yes
N2 . C46 . C47 . 120.0(2) yes
C46 . C47 . C48 . 119.2(2) yes
C46 . C47 . C60 . 120.7(2) yes
C48 . C47 . C60 . 119.7(2) yes
C47 . C48 . C49 . 121.1(2) yes
C47 . C48 . H481 . 119.4 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C50 . 120.7(2) yes
C48 . C49 . H491 . 119.7 no
C50 . C49 . H491 . 119.7 no
C49 . C50 . C51 . 121.4(2) yes
C49 . C50 . C61 . 119.2(2) yes
C51 . C50 . C61 . 119.3(2) yes
C50 . C51 . C52 . 121.0(2) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 121.2(2) yes
C51 . C52 . H521 . 119.4 no
C53 . C52 . H521 . 119.5 no
C52 . C53 . C54 . 121.7(3) yes
C52 . C53 . C62 . 119.0(2) yes
C54 . C53 . C62 . 119.3(3) yes
C53 . C54 . C55 . 120.1(3) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 119.9 no
C54 . C55 . C56 . 121.0(3) yes
C54 . C55 . H551 . 119.4 no
C56 . C55 . H551 . 119.5 no
C55 . C56 . C57 . 120.9(3) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.5 no
C56 . C57 . C58 . 122.6(3) yes
C56 . C57 . C62 . 118.4(3) yes
C58 . C57 . C62 . 118.9(2) yes
C57 . C58 . C59 . 121.5(2) yes
C57 . C58 . H581 . 119.3 no
C59 . C58 . H581 . 119.2 no
C58 . C59 . C60 . 121.3(3) yes
C58 . C59 . H591 . 119.4 no
C60 . C59 . H591 . 119.3 no
C59 . C60 . C47 . 122.9(2) yes
C59 . C60 . C61 . 118.2(2) yes
C47 . C60 . C61 . 118.9(2) yes
C60 . C61 . C50 . 120.3(2) yes
C60 . C61 . C62 . 120.3(2) yes
C50 . C61 . C62 . 119.3(2) yes
C61 . C62 . C57 . 119.6(2) yes
C61 . C62 . C53 . 120.2(2) yes
C57 . C62 . C53 . 120.2(2) yes
H632 6_555 C63 . C64 . 110.1 no
H632 6_555 C63 . H631 . 109.5 no
C64 . C63 . H631 . 108.2 no
H632 6_555 C63 . H632 . 109.5 no
C64 . C63 . H632 . 110.1 no
H631 . C63 . H632 . 109.5 no
H642 6_555 C64 . C63 . 106.1 no
H642 6_555 C64 . O2 . 105.4 no
C63 . C64 . O2 . 123.9(7) yes
H642 6_555 C64 . H642 . 109.5 no
C63 . C64 . H642 . 106.1 no
O2 . C64 . H642 . 105.4 no
H651 6_555 C65 . O2 . 103.5 no
H651 6_555 C65 . C66 . 105.9 no
O2 . C65 . C66 . 122.5(8) yes
H651 6_555 C65 . H651 . 116.4 no
O2 . C65 . H651 . 103.5 no
C66 . C65 . H651 . 105.9 no
C65 . C66 . H663 6_555 111.7 no
C65 . C66 . H661 . 106.7 no
H663 6_555 C66 . H661 . 110.9 no
C65 . C66 . H663 . 111.7 no
H663 6_555 C66 . H663 . 105.0 no
H661 . C66 . H663 . 110.9 no
Cl1 . C67 . Cl2 . 126.2(4) yes
Cl1 . C67 . H671 . 105.1 no
Cl2 . C67 . H671 . 105.1 no
Cl1 . C67 . H672 . 105.1 no
Cl2 . C67 . H672 . 105.3 no
H671 . C67 . H672 . 109.5 no
Cl3 . C68 . Cl4 . 98.1(5) yes
Cl3 . C68 . H681 . 114.7 no
Cl4 . C68 . H681 . 115.4 no
Cl3 . C68 . H682 . 109.9 no
Cl4 . C68 . H682 . 108.7 no
H681 . C68 . H682 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 1 4 x .
-2 10 2 x .
-3 9 3 x .
3 23 1 x .
-1 13 1 x .
0 20 2 x .
-4 10 6 x .
2 22 1 x .
-2 8 10 x .
-1 13 7 x .
-2 16 2 x .
-4 6 4 x .
1 17 1 x .
-1 15 1 x .
0 2 6 x .
-1 9 6 x .
0 4 5 x .
1 15 0 x .
-1 3 5 x .
-13 1 8 x .
13 27 1 x .
-2 12 4 x .
18 4 2 x .
-3 13 4 x .
5 1 0 x .
-5 9 1 x .
0 20 0 x .
-10 0 7 x .
1 9 0 x .
-6 2 5 x .
11 1 0 x .
-4 6 2 x .
1 5 2 x .
-6 8 2 x .
2 12 5 x .
10 2 4 x .
-5 5 9 x .
2 6 2 x .
-1 11 4 x .
-7 3 2 x .
8 4 2 x .
-8 4 8 x .
-2 4 8 x .
-5 1 2 x .
-8 0 1 x .
6 0 2 x .
5 13 0 x .
-4 4 2 x .
-15 1 9 x .
6 4 2 x .
12 0 0 x .
-8 2 4 x .
-8 6 2 x .
-2 0 3 x .
3 3 2 x .
7 19 0 x .
12 0 2 x .
14 4 1 x .
4 10 0 x .
-13 5 6 x .
4 4 1 x .
-19 5 8 x .
4 6 1 x .
9 17 1 x .
2 16 1 x .
9 15 1 x .
-1 13 2 x .
6 6 0 x .
1 17 2 x .
-3 17 1 x .
5 7 0 x .
-5 11 1 x .
0 14 0 x .
5 17 0 x .
1 19 2 x .
2 14 0 x .
5 17 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_BRF43_123K
_database_code_depnum_ccdc_archive 'CCDC 1528549'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf43_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
 Et2O / DCM
;
#end of refcif 
_cell_length_a                   13.0030(9)
_cell_length_b                   14.4788(10)
_cell_length_c                   16.9143(11)
_cell_angle_alpha                72.110(3)
_cell_angle_beta                 84.932(4)
_cell_angle_gamma                75.976(4)
_cell_volume                     2939.8(4)

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

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


_cell_formula_units_Z            2

# Given Formula = C65 H48 Cu1 F6 N2 O1 P3 
# Dc =      1.29 Fooo =   1176.00 Mu =     18.11 M =   1143.56
# Found Formula = C67 H53 Cu1 F6 N2 O1.50 P3 
# Dc =      1.33 FOOO =   1218.00 Mu =     18.34 M =   1180.63

_chemical_formula_sum            'C67 H53 Cu1 F6 N2 O1.50 P3'
_chemical_formula_moiety         'C67 H53 Cu1 F6 N2 O1.50 P3'
_chemical_formula_weight         1180.63


_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    1.834

# Sheldrick geometric approximatio 0.90 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.91
_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            39266
_reflns_number_total             10819
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10819 
# Theoretical number of reflections is about 22406 


_diffrn_reflns_theta_min         3.504
_diffrn_reflns_theta_max         70.241
_diffrn_measured_fraction_theta_max 0.966

_diffrn_reflns_theta_full        70.241
_diffrn_measured_fraction_theta_full 0.966


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.70
_refine_diff_density_max         2.68


# 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         10813
_refine_ls_number_restraints     821
_refine_ls_number_parameters     748
_oxford_refine_ls_R_factor_ref   0.0761
_refine_ls_wR_factor_ref         0.1737
_refine_ls_goodness_of_fit_ref   1.0983
_refine_ls_shift/su_max          0.0009281
_refine_ls_shift/su_mean         0.0000342


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10813
_refine_ls_R_factor_all          0.0761
_refine_ls_wR_factor_all         0.1737

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9691
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_gt          0.1719

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.19 6.99 1.92 
;

# 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 1.0145(4) -0.0049(3) 0.6341(2) 0.0653 1.0000 Uani . U . . . .
C2 C 1.0454(5) -0.0951(3) 0.6160(3) 0.0895 1.0000 Uani . U . . . .
C3 C 0.9697(7) -0.1300(4) 0.5898(4) 0.1079 1.0000 Uani . U . . . .
C4 C 0.8689(6) -0.0725(4) 0.5784(3) 0.0962 1.0000 Uani . U . . . .
C5 C 0.8415(4) 0.0211(3) 0.5939(2) 0.0674 1.0000 Uani . U . . . .
C6 C 0.7382(4) 0.0920(3) 0.5775(2) 0.0652 1.0000 Uani . U . . . .
C7 C 0.6700(5) 0.0903(4) 0.5171(2) 0.0871 1.0000 Uani . U . . . .
C8 C 0.5808(5) 0.1620(5) 0.4977(3) 0.0949 1.0000 Uani . U . . . .
C9 C 0.5541(4) 0.2340(4) 0.5397(2) 0.0814 1.0000 Uani . U . . . .
C10 C 0.6220(3) 0.2306(3) 0.6014(2) 0.0600 1.0000 Uani . U . . . .
C27 C 0.8879(2) 0.1950(2) 0.87024(16) 0.0386 1.0000 Uani . U . . . .
C28 C 0.7899(3) 0.2513(3) 0.8827(2) 0.0594 1.0000 Uani . U . . . .
C29 C 0.7767(3) 0.3162(3) 0.9294(3) 0.0675 1.0000 Uani . U . . . .
C30 C 0.8633(3) 0.3279(3) 0.9631(2) 0.0578 1.0000 Uani . U . . . .
C31 C 0.9618(3) 0.2727(3) 0.9514(2) 0.0584 1.0000 Uani . U . . . .
C32 C 0.9760(3) 0.2054(3) 0.9055(2) 0.0500 1.0000 Uani . U . . . .
C33 C 0.8320(3) 0.0128(3) 0.88050(18) 0.0491 1.0000 Uani . U . . . .
C34 C 0.8180(3) 0.0018(3) 0.96534(19) 0.0501 1.0000 Uani . U . . . .
C35 C 0.7652(3) -0.0680(3) 1.0147(2) 0.0654 1.0000 Uani . U . . . .
C36 C 0.7278(4) -0.1285(4) 0.9820(3) 0.0909 1.0000 Uani . U . . . .
C37 C 0.7411(5) -0.1190(5) 0.8974(3) 0.1074 1.0000 Uani . U . . . .
C38 C 0.7931(4) -0.0473(4) 0.8473(2) 0.0786 1.0000 Uani . U . . . .
C39 C 1.0375(2) 0.0418(2) 0.81721(17) 0.0401 1.0000 Uani . U . . . .
C40 C 1.0775(3) -0.0566(2) 0.86290(19) 0.0483 1.0000 Uani . U . . . .
C41 C 1.1829(3) -0.1018(2) 0.8557(2) 0.0571 1.0000 Uani . U . . . .
C42 C 1.2527(3) -0.0502(2) 0.8035(2) 0.0536 1.0000 Uani . U . . . .
C43 C 1.2158(2) 0.0498(2) 0.75782(19) 0.0429 1.0000 Uani . U . . . .
C44 C 1.1090(2) 0.0924(2) 0.76655(17) 0.0369 1.0000 Uani . U . . . .
C45 C 1.2845(2) 0.1154(2) 0.7000(2) 0.0439 1.0000 Uani . U . . . .
C46 C 1.3100(2) 0.1836(2) 0.7468(2) 0.0490 1.0000 Uani . U . . . .
C47 C 1.3880(3) 0.0532(3) 0.6743(3) 0.0679 1.0000 Uani . U . . . .
C48 C 1.2163(2) 0.18085(19) 0.62536(18) 0.0368 1.0000 Uani . U . . . .
C49 C 1.2528(2) 0.2103(2) 0.54329(19) 0.0414 1.0000 Uani . U . . . .
C50 C 1.1842(2) 0.2757(2) 0.48063(17) 0.0373 1.0000 Uani . U . . . .
C51 C 1.0779(2) 0.31133(19) 0.49844(16) 0.0332 1.0000 Uani . U . . . .
C52 C 1.0385(2) 0.28063(17) 0.57930(16) 0.0300 1.0000 Uani . U . . . .
C53 C 1.1094(2) 0.21701(18) 0.64068(16) 0.0318 1.0000 Uani . U . . . .
C54 C 0.8949(2) 0.40038(19) 0.66617(16) 0.0322 1.0000 Uani . U . . . .
C55 C 0.7994(2) 0.4322(2) 0.7054(2) 0.0472 1.0000 Uani . U . . . .
C56 C 0.7894(3) 0.5048(3) 0.7448(3) 0.0599 1.0000 Uani . U . . . .
C57 C 0.8731(3) 0.5455(2) 0.7467(2) 0.0545 1.0000 Uani . U . . . .
C58 C 0.9688(3) 0.5133(2) 0.7104(2) 0.0466 1.0000 Uani . U . . . .
C59 C 0.9801(2) 0.4412(2) 0.67031(18) 0.0355 1.0000 Uani . U . . . .
C60 C 0.8327(2) 0.3856(2) 0.51321(17) 0.0346 1.0000 Uani . U . . . .
C61 C 0.8059(2) 0.4890(2) 0.49025(19) 0.0407 1.0000 Uani . U . . . .
C62 C 0.7527(2) 0.5436(3) 0.4153(2) 0.0544 1.0000 Uani . U . . . .
C63 C 0.7271(3) 0.4952(3) 0.3654(2) 0.0639 1.0000 Uani . U . . . .
C64 C 0.7532(3) 0.3922(3) 0.3874(2) 0.0663 1.0000 Uani . U . . . .
C65 C 0.8057(3) 0.3374(3) 0.46155(19) 0.0503 1.0000 Uani . U . . . .
C66 C 0.9412(13) 0.3063(6) 0.1850(6) 0.1246 0.5000 Uani D U . . . .
C67 C 0.9292(7) 0.4101(6) 0.1334(5) 0.0871 0.5000 Uani D U . . . .
C68 C 0.8221(7) 0.5610(7) 0.0891(6) 0.1061 0.5000 Uani D U . . . .
C69 C 0.7851(5) 0.6194(5) 0.1474(4) 0.0564 0.5000 Uani D U . . . .
Cu1 Cu 0.84673(3) 0.16802(3) 0.67666(2) 0.0371 1.0000 Uani . U . . . .
P2 P 0.89911(5) 0.31049(5) 0.61071(4) 0.0292 1.0000 Uani . U . . . .
O1 O 1.06807(14) 0.19045(13) 0.72040(11) 0.0327 1.0000 Uani . U . . . .
P1 P 0.89656(6) 0.10672(5) 0.81123(4) 0.0376 1.0000 Uani . U . . . .
N2 N 0.7139(2) 0.1602(2) 0.61918(15) 0.0531 1.0000 Uani . U . . . .
N1 N 0.9153(3) 0.0524(2) 0.62431(16) 0.0544 1.0000 Uani . U . . . .
P3 P 0.60357(8) -0.20302(8) 0.70361(5) 0.0609 1.0000 Uani . U . . . .
F1 F 0.5856(2) -0.11267(17) 0.62090(14) 0.0690 1.0000 Uani . U . . . .
F5 F 0.61313(18) -0.27773(17) 0.64907(14) 0.0670 1.0000 Uani . U . . . .
F6 F 0.47772(19) -0.19313(19) 0.71011(16) 0.0794 1.0000 Uani . U . . . .
F3 F 0.5927(2) -0.1288(2) 0.75701(18) 0.1061 1.0000 Uani . U . . . .
F2 F 0.7282(2) -0.2136(2) 0.69587(18) 0.0901 1.0000 Uani . U . . . .
F4 F 0.6197(3) -0.2959(2) 0.78578(15) 0.1171 1.0000 Uani . U . . . .
O2 O 0.8236(7) 0.4638(6) 0.1459(9) 0.1650 0.5000 Uani D U . . . .
C11 C 0.5912(2) 0.3053(3) 0.6481(2) 0.0594 1.0000 Uani . U . . . .
C13 C 0.5397(3) 0.4795(4) 0.6420(3) 0.0791 1.0000 Uani . U . . . .
C12 C 0.5735(2) 0.4069(3) 0.6028(2) 0.0628 1.0000 Uani . U . . . .
C24 C 0.5713(3) 0.2772(4) 0.7340(2) 0.0693 1.0000 Uani . U . . . .
C22 C 0.5621(4) 0.1531(5) 0.8674(2) 0.0973 1.0000 Uani . U . . . .
C23 C 0.5843(3) 0.1743(4) 0.7828(2) 0.0802 1.0000 Uani . U . . . .
C25 C 0.5351(3) 0.3544(5) 0.7736(3) 0.0830 1.0000 Uani . U . . . .
C14 C 0.5203(3) 0.4568(5) 0.7261(3) 0.0873 1.0000 Uani . U . . . .
C15 C 0.4843(3) 0.5302(6) 0.7680(4) 0.1100 1.0000 Uani . U . . . .
C16 C 0.4639(4) 0.5075(8) 0.8495(5) 0.1349 1.0000 Uani . U . . . .
C21 C 0.5293(4) 0.2274(7) 0.9083(3) 0.1111 1.0000 Uani . U . . . .
C26 C 0.5142(3) 0.3277(6) 0.8612(3) 0.1052 1.0000 Uani . U . . . .
C17 C 0.4783(4) 0.4070(8) 0.9005(4) 0.1244 1.0000 Uani . U . . . .
C18 C 0.4605(5) 0.3780(11) 0.9842(5) 0.1589 1.0000 Uani . U . . . .
C19 C 0.4765(6) 0.2820(10) 1.0308(4) 0.1639 1.0000 Uani . U . . . .
C20 C 0.5130(5) 0.2011(9) 0.9958(3) 0.1474 1.0000 Uani . U . . . .
H11 H 1.0664 0.0178 0.6546 0.0784 1.0000 Uiso R . . . . .
H21 H 1.1171 -0.1316 0.6217 0.1074 1.0000 Uiso R . . . . .
H31 H 0.9871 -0.1931 0.5796 0.1296 1.0000 Uiso R . . . . .
H41 H 0.8161 -0.0959 0.5597 0.1155 1.0000 Uiso R . . . . .
H71 H 0.6872 0.0391 0.4907 0.1046 1.0000 Uiso R . . . . .
H81 H 0.5361 0.1637 0.4555 0.1139 1.0000 Uiso R . . . . .
H91 H 0.4909 0.2847 0.5268 0.0977 1.0000 Uiso R . . . . .
H281 H 0.7297 0.2452 0.8584 0.0713 1.0000 Uiso R . . . . .
H291 H 0.7078 0.3529 0.9383 0.0810 1.0000 Uiso R . . . . .
H301 H 0.8548 0.3737 0.9943 0.0693 1.0000 Uiso R . . . . .
H311 H 1.0216 0.2806 0.9749 0.0701 1.0000 Uiso R . . . . .
H321 H 1.0447 0.1671 0.8984 0.0600 1.0000 Uiso R . . . . .
H341 H 0.8448 0.0425 0.9892 0.0601 1.0000 Uiso R . . . . .
H351 H 0.7547 -0.0740 1.0722 0.0785 1.0000 Uiso R . . . . .
H361 H 0.6928 -0.1772 1.0168 0.1091 1.0000 Uiso R . . . . .
H371 H 0.7151 -0.1607 0.8741 0.1289 1.0000 Uiso R . . . . .
H381 H 0.8018 -0.0399 0.7895 0.0943 1.0000 Uiso R . . . . .
H401 H 1.0317 -0.0931 0.8995 0.0579 1.0000 Uiso R . . . . .
H411 H 1.2083 -0.1694 0.8870 0.0684 1.0000 Uiso R . . . . .
H421 H 1.3248 -0.0827 0.7988 0.0644 1.0000 Uiso R . . . . .
H461 H 1.3527 0.2253 0.7123 0.0588 1.0000 Uiso R . . . . .
H462 H 1.3471 0.1438 0.7961 0.0588 1.0000 Uiso R . . . . .
H463 H 1.2459 0.2237 0.7608 0.0588 1.0000 Uiso R . . . . .
H471 H 1.4284 0.0964 0.6386 0.0814 1.0000 Uiso R . . . . .
H472 H 1.4278 0.0136 0.7225 0.0814 1.0000 Uiso R . . . . .
H473 H 1.3719 0.0111 0.6461 0.0814 1.0000 Uiso R . . . . .
H491 H 1.3247 0.1859 0.5300 0.0496 1.0000 Uiso R . . . . .
H501 H 1.2104 0.2960 0.4253 0.0448 1.0000 Uiso R . . . . .
H511 H 1.0324 0.3565 0.4555 0.0399 1.0000 Uiso R . . . . .
H551 H 0.7410 0.4038 0.7050 0.0566 1.0000 Uiso R . . . . .
H561 H 0.7240 0.5264 0.7707 0.0718 1.0000 Uiso R . . . . .
H571 H 0.8654 0.5961 0.7731 0.0654 1.0000 Uiso R . . . . .
H581 H 1.0273 0.5409 0.7128 0.0559 1.0000 Uiso R . . . . .
H591 H 1.0463 0.4195 0.6455 0.0426 1.0000 Uiso R . . . . .
H611 H 0.8236 0.5230 0.5252 0.0488 1.0000 Uiso R . . . . .
H621 H 0.7348 0.6144 0.3997 0.0653 1.0000 Uiso R . . . . .
H631 H 0.6909 0.5323 0.3150 0.0767 1.0000 Uiso R . . . . .
H641 H 0.7353 0.3588 0.3520 0.0796 1.0000 Uiso R . . . . .
H651 H 0.8231 0.2667 0.4767 0.0604 1.0000 Uiso R . . . . .
H661 H 1.0106 0.2695 0.1776 0.1494 0.5000 Uiso R . . . . .
H662 H 0.9301 0.3043 0.2417 0.1494 0.5000 Uiso R . . . . .
H663 H 0.8906 0.2780 0.1692 0.1494 0.5000 Uiso R . . . . .
H671 H 0.9795 0.4388 0.1491 0.1045 0.5000 Uiso R . . . . .
H672 H 0.9400 0.4125 0.0766 0.1045 0.5000 Uiso R . . . . .
H681 H 0.8905 0.5675 0.0666 0.1273 0.5000 Uiso R . . . . .
H682 H 0.7739 0.5778 0.0451 0.1273 0.5000 Uiso R . . . . .
H691 H 0.7794 0.6881 0.1191 0.0677 0.5000 Uiso R . . . . .
H692 H 0.8343 0.5988 0.1912 0.0677 0.5000 Uiso R . . . . .
H693 H 0.7178 0.6090 0.1696 0.0677 0.5000 Uiso R . . . . .
H131 H 0.5295 0.5475 0.6099 0.0949 1.0000 Uiso R . . . . .
H121 H 0.5850 0.4256 0.5444 0.0754 1.0000 Uiso R . . . . .
H221 H 0.5692 0.0853 0.8994 0.1168 1.0000 Uiso R . . . . .
H231 H 0.6074 0.1223 0.7576 0.0963 1.0000 Uiso R . . . . .
H151 H 0.4743 0.5984 0.7367 0.1320 1.0000 Uiso R . . . . .
H161 H 0.4391 0.5598 0.8741 0.1618 1.0000 Uiso R . . . . .
H181 H 0.4354 0.4282 1.0111 0.1906 1.0000 Uiso R . . . . .
H191 H 0.4632 0.2673 1.0890 0.1967 1.0000 Uiso R . . . . .
H201 H 0.5256 0.1336 1.0293 0.1769 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10395(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 . 1.390(5) yes
C1 . N1 . 1.347(6) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.371(9) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.366(9) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.415(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.468(7) yes
C5 . N1 . 1.354(5) yes
C6 . C7 . 1.421(5) yes
C6 . N2 . 1.345(5) yes
C7 . C8 . 1.343(9) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.396(8) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.408(5) yes
C9 . H91 . 0.950 no
C10 . N2 . 1.357(5) yes
C10 . C11 . 1.488(6) yes
C27 . C28 . 1.374(5) yes
C27 . C32 . 1.397(4) yes
C27 . P1 . 1.827(3) yes
C28 . C29 . 1.374(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.373(6) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.370(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.391(5) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.395(4) yes
C33 . C38 . 1.375(5) yes
C33 . P1 . 1.824(3) yes
C34 . C35 . 1.381(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.365(7) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.393(7) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.398(5) yes
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C39 . C40 . 1.390(4) yes
C39 . C44 . 1.393(4) yes
C39 . P1 . 1.842(3) yes
C40 . C41 . 1.381(5) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.394(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.402(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.392(4) yes
C43 . C45 . 1.530(4) yes
C44 . O1 . 1.390(3) yes
C45 . C46 . 1.549(5) yes
C45 . C47 . 1.537(4) yes
C45 . C48 . 1.528(4) yes
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . C49 . 1.397(4) yes
C48 . C53 . 1.393(4) yes
C49 . C50 . 1.398(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.394(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.394(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.395(4) yes
C52 . P2 . 1.829(3) yes
C53 . O1 . 1.381(3) yes
C54 . C55 . 1.400(4) yes
C54 . C59 . 1.392(4) yes
C54 . P2 . 1.812(3) yes
C55 . C56 . 1.383(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.364(5) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.380(5) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.383(4) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C60 . C61 . 1.388(4) yes
C60 . C65 . 1.385(4) yes
C60 . P2 . 1.828(3) yes
C61 . C62 . 1.409(4) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.357(6) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.384(6) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.395(5) yes
C64 . H641 . 0.950 no
C65 . H651 . 0.950 no
C66 . C67 . 1.465(5) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C66 . H663 . 0.950 no
C67 . O2 . 1.438(5) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C68 . C69 . 1.467(5) yes
C68 . O2 . 1.437(5) yes
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C69 . H693 . 0.950 no
Cu1 . P2 . 2.2576(7) yes
Cu1 . P1 . 2.2649(8) yes
Cu1 . N2 . 2.098(2) yes
Cu1 . N1 . 2.104(3) yes
P3 . F1 . 1.584(2) yes
P3 . F5 . 1.601(2) yes
P3 . F6 . 1.605(3) yes
P3 . F3 . 1.578(3) yes
P3 . F2 . 1.588(3) yes
P3 . F4 . 1.597(3) yes
C11 . C12 . 1.406(6) yes
C11 . C24 . 1.401(5) yes
C13 . C12 . 1.374(7) yes
C13 . C14 . 1.373(7) yes
C13 . H131 . 0.950 no
C12 . H121 . 0.950 no
C24 . C23 . 1.441(7) yes
C24 . C25 . 1.438(7) yes
C22 . C23 . 1.388(6) yes
C22 . C21 . 1.415(10) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C25 . C14 . 1.428(8) yes
C25 . C26 . 1.431(7) yes
C14 . C15 . 1.419(8) yes
C15 . C16 . 1.333(10) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.422(13) yes
C16 . H161 . 0.950 no
C21 . C26 . 1.400(11) yes
C21 . C20 . 1.422(7) yes
C26 . C17 . 1.460(11) yes
C17 . C18 . 1.363(10) yes
C18 . C19 . 1.347(16) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.433(15) yes
C19 . H191 . 0.950 no
C20 . H201 . 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 . N1 . 123.9(5) yes
C2 . C1 . H11 . 118.0 no
N1 . C1 . H11 . 118.0 no
C1 . C2 . C3 . 118.2(6) yes
C1 . C2 . H21 . 120.9 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 118.8(4) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 120.6 no
C3 . C4 . C5 . 121.3(5) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . C6 . 125.7(4) yes
C4 . C5 . N1 . 119.4(5) yes
C6 . C5 . N1 . 114.9(3) yes
C5 . C6 . C7 . 120.5(4) yes
C5 . C6 . N2 . 117.3(3) yes
C7 . C6 . N2 . 122.1(5) yes
C6 . C7 . C8 . 119.2(5) yes
C6 . C7 . H71 . 120.4 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 119.7(4) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 120.1 no
C8 . C9 . C10 . 119.2(5) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N2 . 121.1(4) yes
C9 . C10 . C11 . 119.0(4) yes
N2 . C10 . C11 . 119.9(3) yes
C28 . C27 . C32 . 118.5(3) yes
C28 . C27 . P1 . 118.5(2) yes
C32 . C27 . P1 . 122.9(2) yes
C27 . C28 . C29 . 121.8(3) yes
C27 . C28 . H281 . 119.1 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . C30 . 119.9(4) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 119.4(3) yes
C29 . C30 . H301 . 120.3 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 121.2(3) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 119.4 no
C27 . C32 . C31 . 119.1(3) yes
C27 . C32 . H321 . 120.4 no
C31 . C32 . H321 . 120.4 no
C34 . C33 . C38 . 119.0(3) yes
C34 . C33 . P1 . 122.3(2) yes
C38 . C33 . P1 . 118.7(2) yes
C33 . C34 . C35 . 120.2(3) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.8(4) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 120.0(3) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 119.1(4) yes
C36 . C37 . H371 . 120.4 no
C38 . C37 . H371 . 120.4 no
C37 . C38 . C33 . 120.9(4) yes
C37 . C38 . H381 . 119.5 no
C33 . C38 . H381 . 119.5 no
C40 . C39 . C44 . 117.0(3) yes
C40 . C39 . P1 . 125.3(2) yes
C44 . C39 . P1 . 117.4(2) yes
C39 . C40 . C41 . 120.7(3) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . C42 . 121.3(3) yes
C40 . C41 . H411 . 119.4 no
C42 . C41 . H411 . 119.4 no
C41 . C42 . C43 . 119.6(3) yes
C41 . C42 . H421 . 120.2 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 117.3(3) yes
C42 . C43 . C45 . 124.9(3) yes
C44 . C43 . C45 . 117.8(2) yes
C39 . C44 . C43 . 124.0(3) yes
C39 . C44 . O1 . 116.6(2) yes
C43 . C44 . O1 . 119.3(2) yes
C43 . C45 . C46 . 107.7(3) yes
C43 . C45 . C47 . 111.9(3) yes
C46 . C45 . C47 . 109.8(3) yes
C43 . C45 . C48 . 106.6(2) yes
C46 . C45 . C48 . 108.4(2) yes
C47 . C45 . C48 . 112.3(3) yes
C45 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C45 . C48 . C49 . 125.5(2) yes
C45 . C48 . C53 . 117.3(2) yes
C49 . C48 . C53 . 117.1(3) yes
C48 . C49 . C50 . 120.5(3) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 120.8(3) yes
C49 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 119.6 no
C50 . C51 . C52 . 120.0(2) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 120.0 no
C51 . C52 . C53 . 117.8(2) yes
C51 . C52 . P2 . 125.2(2) yes
C53 . C52 . P2 . 116.83(19) yes
C52 . C53 . C48 . 123.8(2) yes
C52 . C53 . O1 . 116.2(2) yes
C48 . C53 . O1 . 120.1(2) yes
C55 . C54 . C59 . 118.2(2) yes
C55 . C54 . P2 . 117.9(2) yes
C59 . C54 . P2 . 123.9(2) yes
C54 . C55 . C56 . 120.6(3) yes
C54 . C55 . H551 . 119.7 no
C56 . C55 . H551 . 119.7 no
C55 . C56 . C57 . 120.4(3) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C58 . 120.1(3) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.0 no
C57 . C58 . C59 . 120.4(3) yes
C57 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 119.8 no
C54 . C59 . C58 . 120.3(3) yes
C54 . C59 . H591 . 119.8 no
C58 . C59 . H591 . 119.8 no
C61 . C60 . C65 . 118.9(3) yes
C61 . C60 . P2 . 122.3(2) yes
C65 . C60 . P2 . 118.8(2) yes
C60 . C61 . C62 . 120.3(3) yes
C60 . C61 . H611 . 119.9 no
C62 . C61 . H611 . 119.9 no
C61 . C62 . C63 . 120.0(3) yes
C61 . C62 . H621 . 120.0 no
C63 . C62 . H621 . 120.0 no
C62 . C63 . C64 . 120.4(3) yes
C62 . C63 . H631 . 119.8 no
C64 . C63 . H631 . 119.8 no
C63 . C64 . C65 . 120.0(3) yes
C63 . C64 . H641 . 120.0 no
C65 . C64 . H641 . 120.0 no
C64 . C65 . C60 . 120.4(3) yes
C64 . C65 . H651 . 119.8 no
C60 . C65 . H651 . 119.8 no
C67 . C66 . H661 . 109.6 no
C67 . C66 . H662 . 109.4 no
H661 . C66 . H662 . 109.5 no
C67 . C66 . H663 . 109.4 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.5 no
C66 . C67 . O2 . 108.3(9) yes
C66 . C67 . H671 . 109.8 no
O2 . C67 . H671 . 109.8 no
C66 . C67 . H672 . 109.7 no
O2 . C67 . H672 . 109.8 no
H671 . C67 . H672 . 109.5 no
C69 . C68 . O2 . 98.1(6) yes
C69 . C68 . H681 . 112.2 no
O2 . C68 . H681 . 112.2 no
C69 . C68 . H682 . 112.2 no
O2 . C68 . H682 . 112.3 no
H681 . C68 . H682 . 109.5 no
C68 . C69 . H691 . 109.5 no
C68 . C69 . H692 . 109.4 no
H691 . C69 . H692 . 109.5 no
C68 . C69 . H693 . 109.4 no
H691 . C69 . H693 . 109.5 no
H692 . C69 . H693 . 109.5 no
P2 . Cu1 . P1 . 112.20(3) yes
P2 . Cu1 . N2 . 110.70(8) yes
P1 . Cu1 . N2 . 130.64(7) yes
P2 . Cu1 . N1 . 112.49(8) yes
P1 . Cu1 . N1 . 104.67(8) yes
N2 . Cu1 . N1 . 79.88(13) yes
C52 . P2 . C60 . 103.37(12) yes
C52 . P2 . C54 . 103.38(11) yes
C60 . P2 . C54 . 103.65(13) yes
C52 . P2 . Cu1 . 109.39(8) yes
C60 . P2 . Cu1 . 116.01(9) yes
C54 . P2 . Cu1 . 119.26(9) yes
C44 . O1 . C53 . 114.4(2) yes
C39 . P1 . C27 . 103.78(13) yes
C39 . P1 . C33 . 102.93(15) yes
C27 . P1 . C33 . 102.85(14) yes
C39 . P1 . Cu1 . 109.60(9) yes
C27 . P1 . Cu1 . 118.05(9) yes
C33 . P1 . Cu1 . 117.77(9) yes
C10 . N2 . C6 . 118.6(3) yes
C10 . N2 . Cu1 . 126.7(2) yes
C6 . N2 . Cu1 . 111.9(3) yes
C5 . N1 . C1 . 118.2(3) yes
C5 . N1 . Cu1 . 112.1(3) yes
C1 . N1 . Cu1 . 127.9(2) yes
F1 . P3 . F5 . 88.98(13) yes
F1 . P3 . F6 . 88.38(14) yes
F5 . P3 . F6 . 89.31(14) yes
F1 . P3 . F3 . 90.70(15) yes
F5 . P3 . F3 . 179.30(13) yes
F6 . P3 . F3 . 90.06(16) yes
F1 . P3 . F2 . 91.31(16) yes
F5 . P3 . F2 . 89.73(13) yes
F6 . P3 . F2 . 179.00(14) yes
F3 . P3 . F2 . 90.90(16) yes
F1 . P3 . F4 . 178.2(2) yes
F5 . P3 . F4 . 89.53(16) yes
F6 . P3 . F4 . 90.58(18) yes
F3 . P3 . F4 . 90.78(18) yes
F2 . P3 . F4 . 89.69(19) yes
C67 . O2 . C68 . 101.9(8) yes
C10 . C11 . C12 . 118.2(3) yes
C10 . C11 . C24 . 121.7(4) yes
C12 . C11 . C24 . 119.9(4) yes
C12 . C13 . C14 . 122.0(5) yes
C12 . C13 . H131 . 119.0 no
C14 . C13 . H131 . 119.0 no
C11 . C12 . C13 . 120.9(4) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.6 no
C11 . C24 . C23 . 122.1(5) yes
C11 . C24 . C25 . 118.3(4) yes
C23 . C24 . C25 . 119.6(4) yes
C23 . C22 . C21 . 123.2(6) yes
C23 . C22 . H221 . 118.4 no
C21 . C22 . H221 . 118.4 no
C24 . C23 . C22 . 118.4(6) yes
C24 . C23 . H231 . 120.8 no
C22 . C23 . H231 . 120.8 no
C24 . C25 . C14 . 120.4(4) yes
C24 . C25 . C26 . 119.5(6) yes
C14 . C25 . C26 . 120.1(6) yes
C25 . C14 . C13 . 118.5(5) yes
C25 . C14 . C15 . 118.3(5) yes
C13 . C14 . C15 . 123.3(6) yes
C14 . C15 . C16 . 122.9(8) yes
C14 . C15 . H151 . 118.6 no
C16 . C15 . H151 . 118.6 no
C15 . C16 . C17 . 121.7(8) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.2 no
C22 . C21 . C26 . 119.0(4) yes
C22 . C21 . C20 . 120.8(8) yes
C26 . C21 . C20 . 120.2(8) yes
C25 . C26 . C21 . 120.4(6) yes
C25 . C26 . C17 . 118.7(7) yes
C21 . C26 . C17 . 120.9(5) yes
C26 . C17 . C16 . 118.3(6) yes
C26 . C17 . C18 . 116.6(10) yes
C16 . C17 . C18 . 125.1(9) yes
C17 . C18 . C19 . 123.4(10) yes
C17 . C18 . H181 . 118.3 no
C19 . C18 . H181 . 118.3 no
C18 . C19 . C20 . 122.3(6) yes
C18 . C19 . H191 . 118.8 no
C20 . C19 . H191 . 118.8 no
C19 . C20 . C21 . 116.4(9) yes
C19 . C20 . H201 . 121.8 no
C21 . C20 . H201 . 121.8 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 2 2 x .
1 1 1 x .
0 1 1 x .
1 0 1 x .
0 -2 3 x .
1 0 0 x .
