# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_BRF24_123K
_database_code_depnum_ccdc_archive 'CCDC 1486906'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf24_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'



_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;


# start Validation Reply Form
_vrf_RFACG01_BRF24_123K          
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: the crystal was small and very weakly diffracting ( but by far the
best of the whole batch) so in order to mantain the data/parameter ration at an
acceptable number the refinement on F2 using all the reflections is reported.
Unfortunately the inclusion of very weak the in the refinement has caused the
high R factor.
;


_vrf_RFACR01_BRF24_123K          
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: the crystal was small and very weakly diffracting ( but by far the
best of the whole batch) so in order to mantain the data/parameter ration at an
acceptable number the refinement on F2 using all the reflections is reported.
Unfortunately the inclusion of very weak the in the refinement has caused the
high R factor.
;


_vrf_PLAT084_BRF24_123K          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.32 Report
RESPONSE: the crystal was small and very weakly diffracting ( but by far the
best of the whole batch) so in order to mantain the data/parameter ration at an
acceptable number the refinement on F2 using all the reflections is reported.
Unfortunately the inclusion of very weak the in the refinement has caused the
high R factor.
;


_vrf_PLAT410_BRF24_123K          
;
PROBLEM: Short Intra H...H Contact  H541   ..  H651    ..       1.94 Ang.  
RESPONSE: H atoms placed geometrically
;
#end of refcif 
_cell_length_a                   10.8614(6)
_cell_length_b                   17.1071(8)
_cell_length_c                   18.6668(9)
_cell_angle_alpha                76.277(3)
_cell_angle_beta                 85.698(3)
_cell_angle_gamma                77.922(3)
_cell_volume                     3293.7(3)

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

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


_cell_formula_units_Z            2

# Given Formula = C60 H50 Br2 Cu1 F6 N2 O1 P3 
# Dc =      1.26 Fooo =   1260.00 Mu =     30.22 M =   1245.33
# Found Formula = C67 H61 Br2 Cu1 F6 N2 O2.50 P3 
# Dc =      1.38 FOOO =   1390.00 Mu =     30.89 M =   1364.50

_chemical_formula_sum            'C67 H61 Br2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_moiety         '[C63H50Br2CuN2OP2][PF6], CEt2O), (H2O)0.5'
_chemical_formula_weight         1364.50


_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1390
_exptl_absorpt_coefficient_mu    3.089

# 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  0.82
_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     1.54178
_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            40048
_reflns_number_total             11720
_diffrn_reflns_av_R_equivalents  0.082
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11720 
# Theoretical number of reflections is about 25089 


_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         70.210
_diffrn_measured_fraction_theta_max 0.935

_diffrn_reflns_theta_full        70.190
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -12
_reflns_limit_h_max              13
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.94
_refine_diff_density_max         2.60


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11716
_refine_ls_number_restraints     864
_refine_ls_number_parameters     845
_oxford_refine_ls_R_factor_ref   0.1727
_refine_ls_wR_factor_ref         0.3243
_refine_ls_goodness_of_fit_ref   0.9690
_refine_ls_shift/su_max          0.0004224
_refine_ls_shift/su_mean         0.0000105


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11716
_refine_ls_R_factor_all          0.1727
_refine_ls_wR_factor_all         0.3243

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6371
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_gt          0.2563

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 15.8 23.4 11.7 3.29 
;

# 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 -0.49961(13) 0.31343(9) 0.75250(8) 0.0284 1.0000 Uani . U . . . .
Br1 Br 0.34723(11) 0.55517(9) 0.52518(7) 0.0453 1.0000 Uani . U . . . .
Br2 Br -0.6934(4) 0.9535(2) 0.7765(3) 0.1023 0.5000 Uani . U . . 2 .
Br20 Br -0.6616(3) 0.98944(14) 0.57127(19) 0.0566 0.5000 Uani . U . . 1 .
P1 P -0.4593(3) 0.28943(15) 0.87679(14) 0.0299 1.0000 Uani . U . . . .
P2 P -0.5784(2) 0.21767(17) 0.71562(14) 0.0304 1.0000 Uani . U . . . .
P3 P -1.1262(3) 0.7334(2) 0.7128(2) 0.0542 1.0000 Uani . U . . . .
F1 F -1.0493(17) 0.6616(8) 0.7681(12) 0.2387 1.0000 Uani . U . . . .
F2 F -1.2271(13) 0.7562(7) 0.7708(6) 0.1203 1.0000 Uani . U . . . .
F3 F -1.2012(6) 0.6693(4) 0.6963(5) 0.0597 1.0000 Uani . U . . . .
F4 F -1.2069(12) 0.8046(6) 0.6568(6) 0.1109 1.0000 Uani . U . . . .
F5 F -1.0534(9) 0.7957(7) 0.7312(9) 0.1420 1.0000 Uani . U . . . .
F6 F -1.0281(13) 0.7103(10) 0.6567(12) 0.2244 1.0000 Uani . U . . . .
N1 N -0.3399(8) 0.3514(5) 0.6991(5) 0.0330 1.0000 Uani . U . . . .
N2 N -0.5607(8) 0.4428(5) 0.7279(4) 0.0301 1.0000 Uani . U . . . .
O1 O -0.4463(6) 0.1288(4) 0.8492(4) 0.0319 1.0000 Uani . U . . . .
O2 O -0.853(2) 0.4909(11) 0.9369(10) 0.0688 0.5000 Uani . . . . 2 .
O3 O -0.9812(17) 0.8832(10) 0.3987(10) 0.0535 0.5000 Uani . U . . . .
O4 O -0.7133(14) 0.7504(9) 0.8759(8) 0.0387 0.5000 Uani . U . . 1 .
C1 C -0.3851(10) 0.3728(6) 0.8856(6) 0.0334 1.0000 Uani . U . . . .
C2 C -0.2594(11) 0.3715(7) 0.8612(7) 0.0425 1.0000 Uani . U . . . .
C3 C -0.2045(12) 0.4393(8) 0.8563(7) 0.0481 1.0000 Uani . U . . . .
C4 C -0.2763(13) 0.5094(8) 0.8743(7) 0.0502 1.0000 Uani . U . . . .
C5 C -0.4010(13) 0.5126(7) 0.8981(7) 0.0485 1.0000 Uani . U . . . .
C6 C -0.4539(11) 0.4430(6) 0.9036(6) 0.0373 1.0000 Uani . U . . . .
C7 C -0.5861(10) 0.2889(6) 0.9460(5) 0.0315 1.0000 Uani . U . . . .
C8 C -0.7041(11) 0.2805(6) 0.9280(6) 0.0363 1.0000 Uani . U . . . .
C9 C -0.8045(12) 0.2813(7) 0.9789(6) 0.0447 1.0000 Uani . U . . . .
C10 C -0.7835(12) 0.2903(7) 1.0492(6) 0.0431 1.0000 Uani . U . . . .
C11 C -0.6682(12) 0.2961(7) 1.0682(6) 0.0431 1.0000 Uani . U . . . .
C12 C -0.5696(11) 0.2963(6) 1.0188(6) 0.0366 1.0000 Uani . U . . . .
C13 C -0.3456(10) 0.1964(6) 0.9165(6) 0.0342 1.0000 Uani . U . . . .
C14 C -0.2575(12) 0.1912(7) 0.9694(7) 0.0498 1.0000 Uani . U . . . .
C15 C -0.1733(14) 0.1187(8) 0.9928(7) 0.0608 1.0000 Uani . U . . . .
C16 C -0.1740(13) 0.0512(7) 0.9673(7) 0.0584 1.0000 Uani . U . . . .
C17 C -0.2657(11) 0.0513(6) 0.9164(6) 0.0393 1.0000 Uani . U . . . .
C18 C -0.3517(11) 0.1241(6) 0.8959(6) 0.0359 1.0000 Uani . U . . . .
C19 C -0.2781(11) -0.0233(6) 0.8883(7) 0.0437 1.0000 Uani . U . . . .
C20 C -0.3744(13) -0.0658(7) 0.9391(7) 0.0514 1.0000 Uani . U . . . .
C21 C -0.1524(12) -0.0849(7) 0.8885(7) 0.0513 1.0000 Uani . U . . . .
C22 C -0.3293(10) 0.0091(6) 0.8115(6) 0.0368 1.0000 Uani . U . . . .
C23 C -0.3013(11) -0.0319(7) 0.7556(7) 0.0419 1.0000 Uani . U . . . .
C24 C -0.3589(12) -0.0020(7) 0.6864(7) 0.0459 1.0000 Uani . U . . . .
C25 C -0.4451(11) 0.0715(6) 0.6739(6) 0.0364 1.0000 Uani . U . . . .
C26 C -0.4745(9) 0.1159(6) 0.7284(6) 0.0301 1.0000 Uani . U . . . .
C27 C -0.4143(9) 0.0830(5) 0.7955(5) 0.0268 1.0000 Uani . U . . . .
C28 C -0.6133(9) 0.2371(7) 0.6182(6) 0.0350 1.0000 Uani . U . . . .
C29 C -0.7114(11) 0.2077(8) 0.5922(7) 0.0463 1.0000 Uani . U . . . .
C30 C -0.7260(12) 0.2200(8) 0.5179(7) 0.0513 1.0000 Uani . U . . . .
C31 C -0.6451(13) 0.2601(8) 0.4679(7) 0.0544 1.0000 Uani . U . . . .
C32 C -0.5490(12) 0.2885(8) 0.4919(6) 0.0480 1.0000 Uani . U . . . .
C33 C -0.5357(11) 0.2781(7) 0.5684(6) 0.0387 1.0000 Uani . U . . . .
C34 C -0.7249(10) 0.1948(8) 0.7638(6) 0.0436 1.0000 Uani . U . . . .
C35 C -0.7297(14) 0.1235(11) 0.8166(7) 0.0638 1.0000 Uani . U . . . .
C36 C -0.8421(17) 0.1127(15) 0.8555(10) 0.0968 1.0000 Uani . U . . . .
C37 C -0.9488(16) 0.1740(17) 0.8437(11) 0.1107 1.0000 Uani . U . . . .
C38 C -0.9411(14) 0.2436(16) 0.7919(10) 0.0958 1.0000 Uani . U . . . .
C39 C -0.8320(11) 0.2545(11) 0.7521(8) 0.0610 1.0000 Uani . U . . . .
C40 C -0.2264(11) 0.2124(7) 0.7001(9) 0.0557 1.0000 Uani . U . . . .
C41 C -0.2317(10) 0.3032(6) 0.6820(7) 0.0372 1.0000 Uani . U . . . .
C42 C -0.1278(10) 0.3347(6) 0.6511(6) 0.0359 1.0000 Uani . U . . . .
C43 C -0.1311(9) 0.4189(6) 0.6380(5) 0.0276 1.0000 Uani . U . . . .
C44 C -0.2430(9) 0.4681(6) 0.6549(5) 0.0288 1.0000 Uani . U . . . .
C45 C -0.3449(9) 0.4340(6) 0.6842(6) 0.0282 1.0000 Uani . U . . . .
C46 C -0.0182(9) 0.4539(6) 0.6084(5) 0.0267 1.0000 Uani . U . . . .
C47 C 0.0747(10) 0.4122(6) 0.5677(5) 0.0293 1.0000 Uani . U . . . .
C48 C 0.1845(10) 0.4415(6) 0.5426(6) 0.0332 1.0000 Uani . U . . . .
C49 C 0.1956(9) 0.5149(7) 0.5576(6) 0.0338 1.0000 Uani . U . . . .
C50 C 0.1068(10) 0.5598(7) 0.5963(5) 0.0328 1.0000 Uani . U . . . .
C51 C -0.0006(9) 0.5276(6) 0.6214(5) 0.0277 1.0000 Uani . U . . . .
C52 C -0.7780(12) 0.4423(8) 0.7698(9) 0.0675 1.0000 Uani . U . . . .
C53 C -0.6740(9) 0.4867(7) 0.7443(5) 0.0329 1.0000 Uani . U . . . .
C54 C -0.6960(10) 0.5707(7) 0.7381(6) 0.0380 1.0000 Uani . U . . . .
C55 C -0.5971(10) 0.6124(7) 0.7128(7) 0.0425 1.0000 Uani . U . . . .
C56 C -0.4818(9) 0.5664(6) 0.6991(6) 0.0301 1.0000 Uani . U . . . .
C57 C -0.4673(9) 0.4845(6) 0.7050(5) 0.0276 1.0000 Uani . U . . . .
C58 C -0.618(2) 0.7097(14) 0.6808(13) 0.0308 0.5000 Uani . U . . 1 .
C59 C -0.7290(18) 0.7546(12) 0.6478(12) 0.0302 0.5000 Uani . U . . 1 .
C60 C -0.7432(18) 0.8366(12) 0.6156(14) 0.0397 0.5000 Uani . U . . 1 .
C61 C -0.6452(19) 0.8767(11) 0.6204(14) 0.0365 0.5000 Uani . U . . 1 .
C62 C -0.5376(17) 0.8353(12) 0.6557(11) 0.0286 0.5000 Uani . U . . 1 .
C63 C -0.5250(18) 0.7529(13) 0.6873(11) 0.0289 0.5000 Uani . U . . 1 .
C64 C -0.618(2) 0.6925(15) 0.7292(16) 0.0431 0.5000 Uani . U . . 2 .
C65 C -0.743(2) 0.7398(14) 0.7262(19) 0.0600 0.5000 Uani . U . . 2 .
C66 C -0.760(3) 0.8188(16) 0.7362(19) 0.0665 0.5000 Uani . U . . 2 .
C67 C -0.661(3) 0.8455(18) 0.759(2) 0.0704 0.5000 Uani . U . . 2 .
C68 C -0.542(3) 0.8008(16) 0.7605(18) 0.0629 0.5000 Uani . U . . 2 .
C69 C -0.520(2) 0.7234(15) 0.7516(14) 0.0442 0.5000 Uani . U . . 2 .
C70 C -0.878(4) 0.774(2) 0.4998(17) 0.0978 0.5000 Uani . U . . . .
C71 C -0.927(4) 0.8659(19) 0.4618(16) 0.0799 0.5000 Uani . U . . . .
C72 C -0.989(2) 0.9720(15) 0.3675(15) 0.0532 0.5000 Uani . U . . . .
C73 C -1.052(3) 0.9791(18) 0.2982(17) 0.0659 0.5000 Uani . U . . . .
C74 C -0.768(2) 0.6339(12) 0.9176(12) 0.033(3) 0.5000 Uiso . U . . 1 .
C75 C -0.821(2) 0.7108(13) 0.8806(12) 0.037(3) 0.5000 Uiso . U . . 1 .
C76 C -0.730(2) 0.8329(14) 0.8328(13) 0.039(3) 0.5000 Uiso . U . . 1 .
C77 C -0.619(2) 0.8716(14) 0.8379(13) 0.040(3) 0.5000 Uiso . U . . 1 .
H21 H -0.2112 0.3238 0.8478 0.0511 1.0000 Uiso R . . . . .
H31 H -0.1188 0.4375 0.8409 0.0578 1.0000 Uiso R . . . . .
H41 H -0.2395 0.5560 0.8703 0.0604 1.0000 Uiso R . . . . .
H51 H -0.4496 0.5609 0.9103 0.0581 1.0000 Uiso R . . . . .
H61 H -0.5390 0.4446 0.9203 0.0449 1.0000 Uiso R . . . . .
H81 H -0.7164 0.2742 0.8800 0.0437 1.0000 Uiso R . . . . .
H91 H -0.8849 0.2758 0.9663 0.0537 1.0000 Uiso R . . . . .
H101 H -0.8513 0.2924 1.0844 0.0518 1.0000 Uiso R . . . . .
H111 H -0.6561 0.3001 1.1170 0.0517 1.0000 Uiso R . . . . .
H121 H -0.4898 0.3013 1.0329 0.0439 1.0000 Uiso R . . . . .
H141 H -0.2559 0.2374 0.9890 0.0599 1.0000 Uiso R . . . . .
H151 H -0.1129 0.1161 1.0280 0.0730 1.0000 Uiso R . . . . .
H161 H -0.1123 0.0029 0.9833 0.0705 1.0000 Uiso R . . . . .
H201 H -0.3841 -0.1127 0.9229 0.0619 1.0000 Uiso R . . . . .
H202 H -0.3454 -0.0822 0.9882 0.0619 1.0000 Uiso R . . . . .
H203 H -0.4531 -0.0287 0.9375 0.0619 1.0000 Uiso R . . . . .
H211 H -0.1646 -0.1302 0.8706 0.0615 1.0000 Uiso R . . . . .
H212 H -0.1227 -0.1037 0.9374 0.0615 1.0000 Uiso R . . . . .
H213 H -0.0922 -0.0587 0.8577 0.0615 1.0000 Uiso R . . . . .
H231 H -0.2413 -0.0820 0.7637 0.0504 1.0000 Uiso R . . . . .
H241 H -0.3387 -0.0320 0.6489 0.0551 1.0000 Uiso R . . . . .
H251 H -0.4846 0.0919 0.6275 0.0437 1.0000 Uiso R . . . . .
H291 H -0.7660 0.1798 0.6263 0.0554 1.0000 Uiso R . . . . .
H301 H -0.7917 0.2011 0.5003 0.0616 1.0000 Uiso R . . . . .
H311 H -0.6562 0.2682 0.4165 0.0653 1.0000 Uiso R . . . . .
H321 H -0.4928 0.3146 0.4575 0.0575 1.0000 Uiso R . . . . .
H331 H -0.4725 0.2996 0.5856 0.0465 1.0000 Uiso R . . . . .
H351 H -0.6563 0.0817 0.8264 0.0768 1.0000 Uiso R . . . . .
H361 H -0.8452 0.0627 0.8905 0.1164 1.0000 Uiso R . . . . .
H371 H -1.0250 0.1674 0.8709 0.1332 1.0000 Uiso R . . . . .
H381 H -1.0137 0.2863 0.7830 0.1153 1.0000 Uiso R . . . . .
H391 H -0.8308 0.3040 0.7161 0.0734 1.0000 Uiso R . . . . .
H401 H -0.1462 0.1853 0.6856 0.0666 1.0000 Uiso R . . . . .
H402 H -0.2396 0.1937 0.7517 0.0666 1.0000 Uiso R . . . . .
H403 H -0.2901 0.2007 0.6744 0.0666 1.0000 Uiso R . . . . .
H421 H -0.0541 0.2990 0.6387 0.0430 1.0000 Uiso R . . . . .
H441 H -0.2494 0.5258 0.6461 0.0345 1.0000 Uiso R . . . . .
H471 H 0.0629 0.3628 0.5568 0.0352 1.0000 Uiso R . . . . .
H481 H 0.2490 0.4121 0.5163 0.0398 1.0000 Uiso R . . . . .
H501 H 0.1179 0.6102 0.6054 0.0394 1.0000 Uiso R . . . . .
H511 H -0.0638 0.5569 0.6484 0.0333 1.0000 Uiso R . . . . .
H521 H -0.8516 0.4801 0.7792 0.0810 1.0000 Uiso R . . . . .
H522 H -0.7549 0.4021 0.8138 0.0810 1.0000 Uiso R . . . . .
H523 H -0.7944 0.4164 0.7328 0.0810 1.0000 Uiso R . . . . .
H541 H -0.7764 0.5994 0.7507 0.0455 1.0000 Uiso R . . . . .
H561 H -0.4115 0.5922 0.6853 0.0362 1.0000 Uiso R . . . . .
H591 H -0.7972 0.7277 0.6476 0.0362 0.5000 Uiso R . . . 1 .
H601 H -0.8179 0.8657 0.5905 0.0474 0.5000 Uiso R . . . 1 .
H621 H -0.4717 0.8632 0.6585 0.0343 0.5000 Uiso R . . . 1 .
H631 H -0.4518 0.7248 0.7142 0.0349 0.5000 Uiso R . . . 1 .
H651 H -0.8120 0.7179 0.7174 0.0720 0.5000 Uiso R . . . 2 .
H661 H -0.8389 0.8549 0.7274 0.0792 0.5000 Uiso R . . . 2 .
H681 H -0.4739 0.8245 0.7678 0.0760 0.5000 Uiso R . . . 2 .
H691 H -0.4385 0.6896 0.7605 0.0530 0.5000 Uiso R . . . 2 .
H701 H -0.8414 0.7704 0.5453 0.1166 0.5000 Uiso R . . . . .
H702 H -0.9461 0.7453 0.5086 0.1166 0.5000 Uiso R . . . . .
H703 H -0.8165 0.7494 0.4684 0.1166 0.5000 Uiso R . . . . .
H711 H -0.9870 0.8884 0.4951 0.0957 0.5000 Uiso R . . . . .
H712 H -0.8574 0.8925 0.4549 0.0957 0.5000 Uiso R . . . . .
H721 H -1.0381 1.0046 0.3980 0.0640 0.5000 Uiso R . . . . .
H722 H -0.9080 0.9859 0.3587 0.0640 0.5000 Uiso R . . . . .
H731 H -1.0643 1.0344 0.2707 0.0787 0.5000 Uiso R . . . . .
H732 H -1.1312 0.9632 0.3093 0.0787 0.5000 Uiso R . . . . .
H733 H -1.0010 0.9445 0.2700 0.0787 0.5000 Uiso R . . . . .
H741 H -0.8286 0.5997 0.9252 0.0398 0.5000 Uiso R . . . 1 .
H742 H -0.7403 0.6363 0.9640 0.0398 0.5000 Uiso R . . . 1 .
H743 H -0.6984 0.6121 0.8896 0.0398 0.5000 Uiso R . . . 1 .
H751 H -0.8902 0.7353 0.9076 0.0440 0.5000 Uiso R . . . 1 .
H752 H -0.8482 0.7111 0.8332 0.0440 0.5000 Uiso R . . . 1 .
H761 H -0.8037 0.8645 0.8502 0.0470 0.5000 Uiso R . . . 1 .
H762 H -0.7394 0.8326 0.7827 0.0470 0.5000 Uiso R . . . 1 .
H771 H -0.6332 0.9261 0.8088 0.0479 0.5000 Uiso R . . . 1 .
H772 H -0.6091 0.8724 0.8879 0.0479 0.5000 Uiso R . . . 1 .
H773 H -0.5449 0.8405 0.8204 0.0479 0.5000 Uiso R . . . 1 .
H1 H -0.8981 0.4693 0.9765 0.0703 0.5000 Uiso R . . . 2 .
H2 H -0.8292 0.4540 0.9087 0.0703 0.5000 Uiso R . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09889(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P1 . 2.317(3) yes
Cu1 . P2 . 2.258(3) yes
Cu1 . N1 . 2.080(8) yes
Cu1 . N2 . 2.121(8) yes
Br1 . C49 . 1.918(10) yes
Br2 . C67 . 1.91(3) yes
Br20 . C61 . 1.91(2) yes
P1 . C1 . 1.823(10) yes
P1 . C7 . 1.816(11) yes
P1 . C13 . 1.834(10) yes
P2 . C26 . 1.839(10) yes
P2 . C28 . 1.823(10) yes
P2 . C34 . 1.837(11) yes
P3 . F1 . 1.539(12) yes
P3 . F2 . 1.539(10) yes
P3 . F3 . 1.592(7) yes
P3 . F4 . 1.559(10) yes
P3 . F5 . 1.564(9) yes
P3 . F6 . 1.497(11) yes
N1 . C41 . 1.353(13) yes
N1 . C45 . 1.364(13) yes
N2 . C53 . 1.355(13) yes
N2 . C57 . 1.346(13) yes
O1 . C18 . 1.375(12) yes
O1 . C27 . 1.395(12) yes
O2 . H1 . 0.900 no
O2 . H2 . 0.900 no
O3 . C71 . 1.30(3) yes
O3 . C72 . 1.48(3) yes
O4 . C75 . 1.46(2) yes
O4 . C76 . 1.43(3) yes
C1 . C2 . 1.404(15) yes
C1 . C6 . 1.376(15) yes
C2 . C3 . 1.394(16) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.385(18) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.387(18) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.406(15) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.394(15) yes
C7 . C12 . 1.422(14) yes
C8 . C9 . 1.390(16) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.398(16) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.356(17) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.360(16) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.402(15) yes
C13 . C18 . 1.394(15) yes
C14 . C15 . 1.375(16) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.352(18) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.425(15) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.382(14) yes
C17 . C19 . 1.526(16) yes
C19 . C20 . 1.537(17) yes
C19 . C21 . 1.540(16) yes
C19 . C22 . 1.512(16) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . C23 . 1.372(16) yes
C22 . C27 . 1.383(14) yes
C23 . C24 . 1.412(17) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.383(16) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.390(15) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.396(14) yes
C28 . C29 . 1.428(16) yes
C28 . C33 . 1.374(16) yes
C29 . C30 . 1.370(17) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.39(2) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.383(18) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.411(15) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C34 . C35 . 1.381(19) yes
C34 . C39 . 1.371(18) yes
C35 . C36 . 1.397(19) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.38(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.36(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.37(2) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.498(14) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . C42 . 1.380(14) yes
C42 . C43 . 1.396(14) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.388(14) yes
C43 . C46 . 1.489(13) yes
C44 . C45 . 1.376(14) yes
C44 . H441 . 0.950 no
C45 . C57 . 1.505(14) yes
C46 . C47 . 1.394(14) yes
C46 . C51 . 1.392(14) yes
C47 . C48 . 1.396(14) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.381(15) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.375(15) yes
C50 . C51 . 1.396(14) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . C53 . 1.479(16) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . C54 . 1.384(15) yes
C54 . C55 . 1.405(16) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.374(15) yes
C55 . C58 . 1.60(3) yes
C56 . C57 . 1.355(14) yes
C56 . H561 . 0.950 no
C58 . C59 . 1.39(3) yes
C58 . C63 . 1.39(3) yes
C59 . C60 . 1.37(3) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.40(3) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.36(3) yes
C62 . C63 . 1.38(3) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C65 . 1.42(3) yes
C64 . C69 . 1.42(3) yes
C65 . C66 . 1.38(3) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.38(4) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.35(4) yes
C68 . C69 . 1.34(3) yes
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
C70 . C71 . 1.57(4) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C70 . H703 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . C73 . 1.48(4) yes
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C74 . C75 . 1.36(3) yes
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C74 . H743 . 0.950 no
C75 . H751 . 0.950 no
C75 . H752 . 0.950 no
C76 . C77 . 1.51(3) yes
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C77 . H771 . 0.950 no
C77 . H772 . 0.950 no
C77 . H773 . 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 . 117.08(11) yes
P1 . Cu1 . N1 . 104.2(3) yes
P2 . Cu1 . N1 . 119.6(3) yes
P1 . Cu1 . N2 . 100.2(2) yes
P2 . Cu1 . N2 . 129.3(2) yes
N1 . Cu1 . N2 . 78.8(3) yes
Cu1 . P1 . C1 . 105.5(3) yes
Cu1 . P1 . C7 . 121.4(3) yes
C1 . P1 . C7 . 104.4(5) yes
Cu1 . P1 . C13 . 117.4(4) yes
C1 . P1 . C13 . 103.9(5) yes
C7 . P1 . C13 . 102.5(5) yes
Cu1 . P2 . C26 . 115.1(3) yes
Cu1 . P2 . C28 . 117.3(4) yes
C26 . P2 . C28 . 100.6(5) yes
Cu1 . P2 . C34 . 114.8(4) yes
C26 . P2 . C34 . 103.0(5) yes
C28 . P2 . C34 . 104.0(5) yes
F1 . P3 . F2 . 94.0(11) yes
F1 . P3 . F3 . 87.6(6) yes
F2 . P3 . F3 . 90.8(5) yes
F1 . P3 . F4 . 178.5(8) yes
F2 . P3 . F4 . 85.6(7) yes
F3 . P3 . F4 . 90.9(5) yes
F1 . P3 . F5 . 91.6(7) yes
F2 . P3 . F5 . 88.0(7) yes
F3 . P3 . F5 . 178.5(8) yes
F4 . P3 . F5 . 89.9(7) yes
F1 . P3 . F6 . 85.6(11) yes
F2 . P3 . F6 . 179.4(8) yes
F3 . P3 . F6 . 88.8(6) yes
F4 . P3 . F6 . 94.8(11) yes
F5 . P3 . F6 . 92.4(7) yes
Cu1 . N1 . C41 . 127.1(7) yes
Cu1 . N1 . C45 . 115.0(7) yes
C41 . N1 . C45 . 117.8(9) yes
Cu1 . N2 . C53 . 128.0(7) yes
Cu1 . N2 . C57 . 113.9(6) yes
C53 . N2 . C57 . 117.0(9) yes
C18 . O1 . C27 . 115.5(8) yes
H1 . O2 . H2 . 109.5 no
C71 . O3 . C72 . 107(2) yes
C75 . O4 . C76 . 115.7(16) yes
P1 . C1 . C2 . 118.8(8) yes
P1 . C1 . C6 . 121.7(8) yes
C2 . C1 . C6 . 118.6(10) yes
C1 . C2 . C3 . 120.9(11) yes
C1 . C2 . H21 . 119.6 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . C4 . 119.2(12) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 121.1(11) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 118.6(11) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C1 . 121.5(11) yes
C5 . C6 . H61 . 119.2 no
C1 . C6 . H61 . 119.3 no
P1 . C7 . C8 . 119.4(8) yes
P1 . C7 . C12 . 122.4(8) yes
C8 . C7 . C12 . 118.1(10) yes
C7 . C8 . C9 . 121.4(10) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 118.0(11) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 121.3(11) yes
C9 . C10 . H101 . 119.4 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 121.3(11) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 119.4 no
C7 . C12 . C11 . 119.8(11) yes
C7 . C12 . H121 . 120.1 no
C11 . C12 . H121 . 120.1 no
P1 . C13 . C14 . 124.9(8) yes
P1 . C13 . C18 . 117.8(7) yes
C14 . C13 . C18 . 117.2(9) yes
C13 . C14 . C15 . 119.6(11) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 121.9(11) yes
C14 . C15 . H151 . 119.0 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 121.1(10) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 115.6(10) yes
C16 . C17 . C19 . 124.5(9) yes
C18 . C17 . C19 . 119.8(10) yes
C13 . C18 . C17 . 124.0(10) yes
C13 . C18 . O1 . 116.3(9) yes
C17 . C18 . O1 . 119.5(9) yes
C17 . C19 . C20 . 107.5(10) yes
C17 . C19 . C21 . 112.5(10) yes
C20 . C19 . C21 . 109.2(9) yes
C17 . C19 . C22 . 106.5(8) yes
C20 . C19 . C22 . 109.4(10) yes
C21 . C19 . C22 . 111.6(10) yes
C19 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.5 no
C19 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . C23 . 124.2(10) yes
C19 . C22 . C27 . 119.5(10) yes
C23 . C22 . C27 . 116.2(10) yes
C22 . C23 . C24 . 122.2(10) yes
C22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 118.9 no
C23 . C24 . C25 . 119.2(11) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 120.6(10) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.7 no
P2 . C26 . C25 . 124.3(8) yes
P2 . C26 . C27 . 118.3(8) yes
C25 . C26 . C27 . 117.3(9) yes
C26 . C27 . O1 . 115.8(8) yes
C26 . C27 . C22 . 124.5(10) yes
O1 . C27 . C22 . 119.7(9) yes
P2 . C28 . C29 . 123.1(9) yes
P2 . C28 . C33 . 117.2(8) yes
C29 . C28 . C33 . 119.6(10) yes
C28 . C29 . C30 . 119.6(13) yes
C28 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 120.3(12) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 121.1(11) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 118.9(12) yes
C31 . C32 . H321 . 120.6 no
C33 . C32 . H321 . 120.6 no
C32 . C33 . C28 . 120.5(11) yes
C32 . C33 . H331 . 119.7 no
C28 . C33 . H331 . 119.7 no
P2 . C34 . C35 . 123.0(10) yes
P2 . C34 . C39 . 118.4(11) yes
C35 . C34 . C39 . 118.3(12) yes
C34 . C35 . C36 . 120.3(17) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C37 . 120.7(20) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 119.7 no
C36 . C37 . C38 . 117.7(15) yes
C36 . C37 . H371 . 121.1 no
C38 . C37 . H371 . 121.2 no
C37 . C38 . C39 . 122.2(19) yes
C37 . C38 . H381 . 118.8 no
C39 . C38 . H381 . 118.9 no
C38 . C39 . C34 . 120.7(17) yes
C38 . C39 . H391 . 119.6 no
C34 . C39 . H391 . 119.7 no
C41 . C40 . H401 . 109.4 no
C41 . C40 . H402 . 109.6 no
H401 . C40 . H402 . 109.5 no
C41 . C40 . H403 . 109.4 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C40 . C41 . N1 . 117.3(9) yes
C40 . C41 . C42 . 120.4(10) yes
N1 . C41 . C42 . 122.3(9) yes
C41 . C42 . C43 . 120.1(10) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 117.2(9) yes
C42 . C43 . C46 . 121.1(9) yes
C44 . C43 . C46 . 121.6(9) yes
C43 . C44 . C45 . 120.5(9) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 119.7 no
C44 . C45 . N1 . 122.0(9) yes
C44 . C45 . C57 . 122.5(9) yes
N1 . C45 . C57 . 115.4(8) yes
C43 . C46 . C47 . 120.3(9) yes
C43 . C46 . C51 . 121.6(9) yes
C47 . C46 . C51 . 118.1(9) yes
C46 . C47 . C48 . 121.5(9) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 119.3 no
C47 . C48 . C49 . 117.2(9) yes
C47 . C48 . H481 . 121.4 no
C49 . C48 . H481 . 121.4 no
Br1 . C49 . C48 . 117.8(8) yes
Br1 . C49 . C50 . 117.8(8) yes
C48 . C49 . C50 . 124.3(10) yes
C49 . C50 . C51 . 116.5(10) yes
C49 . C50 . H501 . 121.7 no
C51 . C50 . H501 . 121.7 no
C50 . C51 . C46 . 122.4(9) yes
C50 . C51 . H511 . 118.8 no
C46 . C51 . H511 . 118.9 no
C53 . C52 . H521 . 109.5 no
C53 . C52 . H522 . 109.4 no
H521 . C52 . H522 . 109.5 no
C53 . C52 . H523 . 109.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C52 . C53 . N2 . 118.1(10) yes
C52 . C53 . C54 . 119.0(10) yes
N2 . C53 . C54 . 122.9(10) yes
C53 . C54 . C55 . 118.6(9) yes
C53 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 117.5(10) yes
C54 . C55 . C58 . 123.5(11) yes
C56 . C55 . C58 . 117.2(12) yes
C55 . C56 . C57 . 120.7(10) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.6 no
C45 . C57 . C56 . 121.7(9) yes
C45 . C57 . N2 . 115.2(8) yes
C56 . C57 . N2 . 123.1(9) yes
C55 . C58 . C59 . 121.7(17) yes
C55 . C58 . C63 . 120.8(17) yes
C59 . C58 . C63 . 117.5(20) yes
C58 . C59 . C60 . 121.7(18) yes
C58 . C59 . H591 . 119.2 no
C60 . C59 . H591 . 119.1 no
C59 . C60 . C61 . 118.6(19) yes
C59 . C60 . H601 . 120.7 no
C61 . C60 . H601 . 120.7 no
Br20 . C61 . C60 . 118.5(15) yes
Br20 . C61 . C62 . 120.4(15) yes
C60 . C61 . C62 . 121.0(19) yes
C61 . C62 . C63 . 119.4(18) yes
C61 . C62 . H621 . 120.2 no
C63 . C62 . H621 . 120.3 no
C58 . C63 . C62 . 121.4(18) yes
C58 . C63 . H631 . 119.3 no
C62 . C63 . H631 . 119.3 no
C55 . C64 . C65 . 118.7(19) yes
C55 . C64 . C69 . 121.9(19) yes
C65 . C64 . C69 . 119(2) yes
C64 . C65 . C66 . 118(2) yes
C64 . C65 . H651 . 121.1 no
C66 . C65 . H651 . 121.0 no
C65 . C66 . C67 . 120(3) yes
C65 . C66 . H661 . 120.2 no
C67 . C66 . H661 . 119.9 no
Br2 . C67 . C66 . 118(2) yes
Br2 . C67 . C68 . 121(2) yes
C66 . C67 . C68 . 121(2) yes
C67 . C68 . C69 . 121(3) yes
C67 . C68 . H681 . 119.4 no
C69 . C68 . H681 . 119.6 no
C64 . C69 . C68 . 119(2) yes
C64 . C69 . H691 . 120.3 no
C68 . C69 . H691 . 120.3 no
C71 . C70 . H701 . 109.5 no
C71 . C70 . H702 . 109.6 no
H701 . C70 . H702 . 109.5 no
C71 . C70 . H703 . 109.3 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
C70 . C71 . O3 . 119(3) yes
C70 . C71 . H711 . 106.9 no
O3 . C71 . H711 . 107.0 no
C70 . C71 . H712 . 107.3 no
O3 . C71 . H712 . 107.2 no
H711 . C71 . H712 . 109.5 no
O3 . C72 . C73 . 99(2) yes
O3 . C72 . H721 . 112.1 no
C73 . C72 . H721 . 112.1 no
O3 . C72 . H722 . 112.1 no
C73 . C72 . H722 . 112.1 no
H721 . C72 . H722 . 109.5 no
C72 . C73 . H731 . 109.3 no
C72 . C73 . H732 . 109.5 no
H731 . C73 . H732 . 109.5 no
C72 . C73 . H733 . 109.5 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
C75 . C74 . H741 . 109.4 no
C75 . C74 . H742 . 109.5 no
H741 . C74 . H742 . 109.5 no
C75 . C74 . H743 . 109.5 no
H741 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.5 no
O4 . C75 . C74 . 99.2(17) yes
O4 . C75 . H751 . 111.9 no
C74 . C75 . H751 . 112.0 no
O4 . C75 . H752 . 112.0 no
C74 . C75 . H752 . 112.0 no
H751 . C75 . H752 . 109.5 no
O4 . C76 . C77 . 111.8(18) yes
O4 . C76 . H761 . 108.9 no
C77 . C76 . H761 . 108.8 no
O4 . C76 . H762 . 108.9 no
C77 . C76 . H762 . 108.9 no
H761 . C76 . H762 . 109.5 no
C76 . C77 . H771 . 109.5 no
C76 . C77 . H772 . 109.5 no
H771 . C77 . H772 . 109.5 no
C76 . C77 . H773 . 109.4 no
H771 . C77 . H773 . 109.5 no
H772 . C77 . H773 . 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
0 1 0 x .
0 -1 1 x .
1 3 6 x .
-1 4 0 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_BRF301_123K
_database_code_depnum_ccdc_archive 'CCDC 1486907'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-08-28
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf301_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'


_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;
#end of refcif 
_cell_length_a                   10.8361(6)
_cell_length_b                   16.8690(10)
_cell_length_c                   19.1696(11)
_cell_angle_alpha                74.934(2)
_cell_angle_beta                 88.594(2)
_cell_angle_gamma                79.074(2)
_cell_volume                     3321.2(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C63 H50 Cu1 F6 I2 N2 O1 P3 
# Dc =      1.38 Fooo =   1368.00 Mu =     89.03 M =   1375.37
# Found Formula = C71 H70 Cu1 F6 I2 N2 O3 P3 
# Dc =      1.52 FOOO =   1536.00 Mu =     89.84 M =   1523.61

_chemical_formula_sum            'C71 H70 Cu1 F6 I2 N2 O3 P3'
_chemical_formula_moiety         'C71 H70 Cu1 F6 I2 N2 O3 P3'
_chemical_formula_weight         1523.61


_cell_measurement_reflns_used    8188
_cell_measurement_theta_min      6
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    8.984

# Sheldrick geometric approximatio 0.64 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.70
_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            35841
_reflns_number_total             12100
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12100 
# Theoretical number of reflections is about 25295 


_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         70.203
_diffrn_measured_fraction_theta_max 0.956

_diffrn_reflns_theta_full        70.200
_diffrn_measured_fraction_theta_full 0.956


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.18
_refine_diff_density_max         1.45


# 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         12099
_refine_ls_number_restraints     0
_refine_ls_number_parameters     793
_oxford_refine_ls_R_factor_ref   0.0466
_refine_ls_wR_factor_ref         0.0949
_refine_ls_goodness_of_fit_ref   0.8865
_refine_ls_shift/su_max          0.0008271
_refine_ls_shift/su_mean         0.0000193


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12099
_refine_ls_R_factor_all          0.0466
_refine_ls_wR_factor_all         0.0949

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11776
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_gt          0.0948

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.89 7.25 3.38 0.855 
;

# 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 0.3935(3) 0.1246(2) 0.10557(17) 0.0239 1.0000 Uani . . . . . .
C2 C 0.2703(3) 0.1262(2) 0.12864(19) 0.0299 1.0000 Uani . . . . . .
C3 C 0.2145(4) 0.0566(2) 0.1369(2) 0.0380 1.0000 Uani . . . . . .
C4 C 0.2822(4) -0.0151(3) 0.1224(3) 0.0453 1.0000 Uani . . . . . .
C5 C 0.4046(4) -0.0176(2) 0.0996(2) 0.0437 1.0000 Uani . . . . . .
C6 C 0.4605(4) 0.0515(2) 0.0911(2) 0.0325 1.0000 Uani . . . . . .
C7 C 0.5947(3) 0.20960(18) 0.04490(17) 0.0228 1.0000 Uani . . . . . .
C8 C 0.5671(3) 0.2079(2) -0.02573(18) 0.0278 1.0000 Uani . . . . . .
C9 C 0.6618(4) 0.2080(2) -0.07573(19) 0.0301 1.0000 Uani . . . . . .
C10 C 0.7839(4) 0.2087(2) -0.0562(2) 0.0325 1.0000 Uani . . . . . .
C11 C 0.8115(3) 0.2122(2) 0.0128(2) 0.0311 1.0000 Uani . . . . . .
C12 C 0.7161(3) 0.2132(2) 0.06336(18) 0.0265 1.0000 Uani . . . . . .
C13 C 0.3605(3) 0.3036(2) 0.07385(17) 0.0231 1.0000 Uani . . . . . .
C14 C 0.2655(3) 0.3093(2) 0.02396(18) 0.0264 1.0000 Uani . . . . . .
C15 C 0.1773(3) 0.3825(2) 0.00177(19) 0.0307 1.0000 Uani . . . . . .
C16 C 0.1810(3) 0.4504(2) 0.02926(18) 0.0282 1.0000 Uani . . . . . .
C17 C 0.2768(3) 0.4481(2) 0.07720(17) 0.0244 1.0000 Uani . . . . . .
C18 C 0.3657(3) 0.37488(19) 0.09723(16) 0.0214 1.0000 Uani . . . . . .
C19 C 0.2922(3) 0.52235(19) 0.10594(18) 0.0255 1.0000 Uani . . . . . .
C20 C 0.1662(3) 0.5811(2) 0.1073(2) 0.0320 1.0000 Uani . . . . . .
C21 C 0.3832(3) 0.5706(2) 0.0562(2) 0.0311 1.0000 Uani . . . . . .
C22 C 0.3535(3) 0.48738(19) 0.18166(18) 0.0242 1.0000 Uani . . . . . .
C23 C 0.4410(3) 0.41249(18) 0.19540(17) 0.0219 1.0000 Uani . . . . . .
C24 C 0.5063(3) 0.37608(18) 0.26076(17) 0.0218 1.0000 Uani . . . . . .
C25 C 0.4831(3) 0.4175(2) 0.31537(19) 0.0273 1.0000 Uani . . . . . .
C26 C 0.3958(4) 0.4921(2) 0.3034(2) 0.0318 1.0000 Uani . . . . . .
C27 C 0.3315(3) 0.5259(2) 0.2376(2) 0.0297 1.0000 Uani . . . . . .
C28 C 0.7504(3) 0.2965(2) 0.22703(17) 0.0245 1.0000 Uani . . . . . .
C29 C 0.7566(4) 0.3737(3) 0.1810(2) 0.0376 1.0000 Uani . . . . . .
C30 C 0.8657(4) 0.3853(3) 0.1422(2) 0.0552 1.0000 Uani . . . . . .
C31 C 0.9664(4) 0.3198(4) 0.1487(2) 0.0537 1.0000 Uani . . . . . .
C32 C 0.9604(4) 0.2429(3) 0.1949(2) 0.0426 1.0000 Uani . . . . . .
C33 C 0.8542(3) 0.2312(2) 0.23471(19) 0.0308 1.0000 Uani . . . . . .
C34 C 0.6499(3) 0.24904(18) 0.36979(17) 0.0209 1.0000 Uani . . . . . .
C35 C 0.5685(3) 0.2106(2) 0.41874(18) 0.0251 1.0000 Uani . . . . . .
C36 C 0.5857(3) 0.2004(2) 0.49235(18) 0.0297 1.0000 Uani . . . . . .
C37 C 0.6867(3) 0.2260(2) 0.51757(18) 0.0290 1.0000 Uani . . . . . .
C38 C 0.7698(3) 0.26195(19) 0.46920(18) 0.0255 1.0000 Uani . . . . . .
C39 C 0.7510(3) 0.27460(19) 0.39552(18) 0.0227 1.0000 Uani . . . . . .
C40 C 0.2581(3) 0.19033(19) 0.29839(17) 0.0227 1.0000 Uani . . . . . .
C41 C 0.2518(3) 0.2825(2) 0.2722(2) 0.0283 1.0000 Uani . . . . . .
C42 C 0.1554(3) 0.1588(2) 0.33075(17) 0.0240 1.0000 Uani . . . . . .
C43 C 0.1572(3) 0.0730(2) 0.34937(17) 0.0226 1.0000 Uani . . . . . .
C44 C 0.2658(3) 0.02180(19) 0.33546(17) 0.0230 1.0000 Uani . . . . . .
C45 C 0.3675(3) 0.05641(19) 0.30518(16) 0.0208 1.0000 Uani . . . . . .
C46 C 0.0454(3) 0.03880(19) 0.38032(17) 0.0224 1.0000 Uani . . . . . .
C47 C -0.0409(3) 0.08347(19) 0.41900(18) 0.0247 1.0000 Uani . . . . . .
C48 C -0.1475(3) 0.0549(2) 0.44614(18) 0.0254 1.0000 Uani . . . . . .
C49 C -0.1694(3) -0.0196(2) 0.43593(18) 0.0258 1.0000 Uani . . . . . .
C50 C -0.0842(3) -0.0664(2) 0.39969(19) 0.0294 1.0000 Uani . . . . . .
C51 C 0.0221(3) -0.0362(2) 0.37179(18) 0.0269 1.0000 Uani . . . . . .
C52 C 0.4874(3) 0.00356(19) 0.29104(16) 0.0212 1.0000 Uani . . . . . .
C53 C 0.5026(3) -0.08314(19) 0.30943(17) 0.0223 1.0000 Uani . . . . . .
C54 C 0.6167(3) -0.1321(2) 0.29981(17) 0.0234 1.0000 Uani . . . . . .
C55 C 0.7100(3) -0.0900(2) 0.26666(18) 0.0257 1.0000 Uani . . . . . .
C56 C 0.6889(3) -0.0031(2) 0.24817(18) 0.0252 1.0000 Uani . . . . . .
C57 C 0.7901(3) 0.0411(2) 0.2119(2) 0.0365 1.0000 Uani . . . . . .
C58 C 0.6394(3) -0.22474(19) 0.32872(18) 0.0247 1.0000 Uani . . . . . .
C59 C 0.7607(3) -0.2692(2) 0.3483(2) 0.0313 1.0000 Uani . . . . . .
C60 C 0.7815(4) -0.3543(2) 0.3833(2) 0.0356 1.0000 Uani . . . . . .
C61 C 0.6803(4) -0.3944(2) 0.3994(2) 0.0326 1.0000 Uani . . . . . .
C62 C 0.5594(3) -0.3520(2) 0.3771(2) 0.0346 1.0000 Uani . . . . . .
C63 C 0.5398(3) -0.2678(2) 0.3414(2) 0.0295 1.0000 Uani . . . . . .
C64 C 0.2434(5) 0.3063(4) 0.4543(3) 0.0684 1.0000 Uani . . . . . .
C65 C 0.1032(5) 0.3205(5) 0.4500(3) 0.0838 1.0000 Uani . . . . . .
C66 C 0.0445(5) 0.4363(3) 0.3627(3) 0.0659 1.0000 Uani . . . . . .
C67 C -0.0359(4) 0.4634(3) 0.2949(2) 0.0465 1.0000 Uani . . . . . .
C68 C 0.2046(6) 0.1277(4) -0.0831(3) 0.0730 1.0000 Uani . . . . . .
C69 C 0.1707(5) 0.2167(4) -0.1258(3) 0.0698 1.0000 Uani . . . . . .
C70 C 0.2542(6) 0.3380(3) -0.1772(3) 0.0624 1.0000 Uani . . . . . .
C71 C 0.3691(6) 0.3737(4) -0.1794(3) 0.0738 1.0000 Uani . . . . . .
Cu1 Cu 0.52349(4) 0.17676(3) 0.23551(2) 0.0201 1.0000 Uani . . . . . .
I1 I -0.33526(2) -0.059243(16) 0.475569(13) 0.0331 1.0000 Uani . . . . . .
I2 I 0.70848(3) -0.519047(15) 0.460469(18) 0.0484 1.0000 Uani . . . . . .
P1 P 0.47422(7) 0.20769(5) 0.11345(4) 0.0192 1.0000 Uani . . . . . .
P2 P 0.60735(7) 0.27222(5) 0.27383(4) 0.0190 1.0000 Uani . . . . . .
P3 P 0.14064(8) -0.25184(6) 0.29844(5) 0.0311 1.0000 Uani . . . . . .
F1 F 0.2193(2) -0.18143(13) 0.30371(12) 0.0378 1.0000 Uani . . . . . .
F2 F 0.0622(2) -0.32111(17) 0.29381(17) 0.0579 1.0000 Uani . . . . . .
F3 F 0.0723(3) -0.24190(18) 0.37187(15) 0.0578 1.0000 Uani . . . . . .
F4 F 0.2100(3) -0.26202(19) 0.22700(15) 0.0677 1.0000 Uani . . . . . .
F5 F 0.0315(3) -0.18102(18) 0.25466(18) 0.0679 1.0000 Uani . . . . . .
F6 F 0.2471(2) -0.32195(15) 0.34531(15) 0.0508 1.0000 Uani . . . . . .
O1 O 0.4660(2) 0.36927(13) 0.14232(11) 0.0211 1.0000 Uani . . . . . .
O2 O 0.0413(3) 0.3498(2) 0.3904(2) 0.0638 1.0000 Uani . . . . . .
O3 O 0.2759(3) 0.2544(2) -0.13161(16) 0.0522 1.0000 Uani . . . . . .
N1 N 0.3646(2) 0.13986(16) 0.28657(14) 0.0207 1.0000 Uani . . . . . .
N2 N 0.5799(2) 0.04394(16) 0.26152(14) 0.0219 1.0000 Uani . . . . . .
H21 H 0.2241 0.1757 0.1386 0.0387 1.0000 Uiso R . . . . .
H31 H 0.1301 0.0585 0.1521 0.0476 1.0000 Uiso R . . . . .
H41 H 0.2446 -0.0628 0.1282 0.0548 1.0000 Uiso R . . . . .
H51 H 0.4506 -0.0671 0.0895 0.0545 1.0000 Uiso R . . . . .
H61 H 0.5449 0.0492 0.0758 0.0421 1.0000 Uiso R . . . . .
H81 H 0.4836 0.2074 -0.0393 0.0378 1.0000 Uiso R . . . . .
H91 H 0.6431 0.2067 -0.1235 0.0394 1.0000 Uiso R . . . . .
H101 H 0.8486 0.2071 -0.0905 0.0399 1.0000 Uiso R . . . . .
H111 H 0.8949 0.2135 0.0259 0.0421 1.0000 Uiso R . . . . .
H121 H 0.7343 0.2171 0.1105 0.0356 1.0000 Uiso R . . . . .
H141 H 0.2618 0.2632 0.0049 0.0356 1.0000 Uiso R . . . . .
H151 H 0.1140 0.3863 -0.0330 0.0392 1.0000 Uiso R . . . . .
H161 H 0.1166 0.4988 0.0159 0.0373 1.0000 Uiso R . . . . .
H201 H 0.1789 0.6266 0.1250 0.0424 1.0000 Uiso R . . . . .
H202 H 0.1301 0.6017 0.0598 0.0424 1.0000 Uiso R . . . . .
H203 H 0.1113 0.5510 0.1380 0.0424 1.0000 Uiso R . . . . .
H211 H 0.3936 0.6171 0.0732 0.0410 1.0000 Uiso R . . . . .
H212 H 0.4624 0.5349 0.0566 0.0410 1.0000 Uiso R . . . . .
H213 H 0.3490 0.5899 0.0083 0.0410 1.0000 Uiso R . . . . .
H251 H 0.5275 0.3951 0.3605 0.0363 1.0000 Uiso R . . . . .
H261 H 0.3797 0.5199 0.3407 0.0410 1.0000 Uiso R . . . . .
H271 H 0.2715 0.5765 0.2306 0.0388 1.0000 Uiso R . . . . .
H291 H 0.6874 0.4189 0.1760 0.0483 1.0000 Uiso R . . . . .
H301 H 0.8705 0.4384 0.1110 0.0657 1.0000 Uiso R . . . . .
H311 H 1.0396 0.3276 0.1214 0.0651 1.0000 Uiso R . . . . .
H321 H 1.0295 0.1976 0.1993 0.0524 1.0000 Uiso R . . . . .
H331 H 0.8515 0.1787 0.2676 0.0400 1.0000 Uiso R . . . . .
H351 H 0.5007 0.1918 0.4015 0.0310 1.0000 Uiso R . . . . .
H361 H 0.5288 0.1754 0.5255 0.0374 1.0000 Uiso R . . . . .
H371 H 0.6983 0.2197 0.5678 0.0390 1.0000 Uiso R . . . . .
H381 H 0.8405 0.2776 0.4864 0.0339 1.0000 Uiso R . . . . .
H391 H 0.8067 0.3009 0.3623 0.0305 1.0000 Uiso R . . . . .
H411 H 0.3298 0.2927 0.2517 0.0374 1.0000 Uiso R . . . . .
H412 H 0.2356 0.3076 0.3114 0.0374 1.0000 Uiso R . . . . .
H413 H 0.1864 0.3057 0.2366 0.0374 1.0000 Uiso R . . . . .
H421 H 0.0836 0.1961 0.3405 0.0312 1.0000 Uiso R . . . . .
H441 H 0.2706 -0.0370 0.3465 0.0313 1.0000 Uiso R . . . . .
H471 H -0.0246 0.1340 0.4266 0.0329 1.0000 Uiso R . . . . .
H481 H -0.2055 0.0862 0.4715 0.0344 1.0000 Uiso R . . . . .
H501 H -0.0983 -0.1183 0.3941 0.0393 1.0000 Uiso R . . . . .
H511 H 0.0801 -0.0673 0.3463 0.0348 1.0000 Uiso R . . . . .
H531 H 0.4343 -0.1090 0.3289 0.0301 1.0000 Uiso R . . . . .
H551 H 0.7880 -0.1210 0.2564 0.0346 1.0000 Uiso R . . . . .
H571 H 0.7619 0.0998 0.2029 0.0467 1.0000 Uiso R . . . . .
H572 H 0.8634 0.0245 0.2422 0.0467 1.0000 Uiso R . . . . .
H573 H 0.8091 0.0271 0.1674 0.0467 1.0000 Uiso R . . . . .
H591 H 0.8298 -0.2413 0.3371 0.0392 1.0000 Uiso R . . . . .
H601 H 0.8645 -0.3846 0.3961 0.0444 1.0000 Uiso R . . . . .
H621 H 0.4907 -0.3805 0.3861 0.0427 1.0000 Uiso R . . . . .
H631 H 0.4575 -0.2388 0.3250 0.0375 1.0000 Uiso R . . . . .
H641 H 0.2693 0.2865 0.5038 0.0797 1.0000 Uiso R . . . . .
H642 H 0.2731 0.3565 0.4333 0.0797 1.0000 Uiso R . . . . .
H643 H 0.2770 0.2653 0.4295 0.0797 1.0000 Uiso R . . . . .
H651 H 0.0749 0.3602 0.4770 0.1126 1.0000 Uiso R . . . . .
H652 H 0.0788 0.2690 0.4732 0.1126 1.0000 Uiso R . . . . .
H661 H 0.0119 0.4665 0.3967 0.0809 1.0000 Uiso R . . . . .
H662 H 0.1282 0.4438 0.3519 0.0809 1.0000 Uiso R . . . . .
H671 H -0.0381 0.5212 0.2733 0.0593 1.0000 Uiso R . . . . .
H672 H -0.1187 0.4546 0.3068 0.0593 1.0000 Uiso R . . . . .
H673 H -0.0025 0.4319 0.2620 0.0593 1.0000 Uiso R . . . . .
H681 H 0.1334 0.1017 -0.0788 0.0896 1.0000 Uiso R . . . . .
H682 H 0.2689 0.0993 -0.1072 0.0896 1.0000 Uiso R . . . . .
H683 H 0.2345 0.1256 -0.0364 0.0896 1.0000 Uiso R . . . . .
H691 H 0.1410 0.2192 -0.1727 0.0857 1.0000 Uiso R . . . . .
H692 H 0.1065 0.2456 -0.1018 0.0857 1.0000 Uiso R . . . . .
H701 H 0.2333 0.3378 -0.2250 0.0735 1.0000 Uiso R . . . . .
H702 H 0.1871 0.3716 -0.1591 0.0735 1.0000 Uiso R . . . . .
H711 H 0.3562 0.4293 -0.2093 0.0891 1.0000 Uiso R . . . . .
H712 H 0.4359 0.3399 -0.1974 0.0891 1.0000 Uiso R . . . . .
H713 H 0.3897 0.3737 -0.1315 0.0891 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.075407(11)
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 . 1.393(5) yes
C1 . C6 . 1.397(5) yes
C1 . P1 . 1.826(3) yes
C2 . C3 . 1.393(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.380(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.384(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.384(5) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.402(5) yes
C7 . C12 . 1.387(5) yes
C7 . P1 . 1.828(3) yes
C8 . C9 . 1.387(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.387(5) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.383(5) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.400(5) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.395(5) yes
C13 . C18 . 1.398(4) yes
C13 . P1 . 1.835(3) yes
C14 . C15 . 1.384(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.387(5) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.392(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.386(4) yes
C17 . C19 . 1.530(4) yes
C18 . O1 . 1.378(4) yes
C19 . C20 . 1.531(5) yes
C19 . C21 . 1.549(5) yes
C19 . C22 . 1.533(5) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . C23 . 1.396(4) yes
C22 . C27 . 1.386(5) yes
C23 . C24 . 1.388(4) yes
C23 . O1 . 1.392(4) yes
C24 . C25 . 1.395(5) yes
C24 . P2 . 1.841(3) yes
C25 . C26 . 1.393(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.385(5) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C28 . C29 . 1.383(5) yes
C28 . C33 . 1.397(5) yes
C28 . P2 . 1.832(3) yes
C29 . C30 . 1.398(6) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.380(7) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.380(7) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.382(5) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C34 . C35 . 1.393(5) yes
C34 . C39 . 1.394(4) yes
C34 . P2 . 1.830(3) yes
C35 . C36 . 1.389(5) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.390(5) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.382(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.387(5) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.493(4) yes
C40 . C42 . 1.387(5) yes
C40 . N1 . 1.351(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . C43 . 1.394(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.386(4) yes
C43 . C46 . 1.486(5) yes
C44 . C45 . 1.389(5) yes
C44 . H441 . 0.950 no
C45 . C52 . 1.492(4) yes
C45 . N1 . 1.354(4) yes
C46 . C47 . 1.408(4) yes
C46 . C51 . 1.386(5) yes
C47 . C48 . 1.374(5) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.386(5) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.391(5) yes
C49 . I1 . 2.093(3) yes
C50 . C51 . 1.387(5) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . C53 . 1.391(4) yes
C52 . N2 . 1.349(4) yes
C53 . C54 . 1.388(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.391(5) yes
C54 . C58 . 1.490(4) yes
C55 . C56 . 1.390(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.499(5) yes
C56 . N2 . 1.352(4) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . C59 . 1.391(5) yes
C58 . C63 . 1.394(5) yes
C59 . C60 . 1.394(5) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.383(5) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.387(5) yes
C61 . I2 . 2.093(3) yes
C62 . C63 . 1.386(5) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C65 . 1.494(7) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . O2 . 1.273(7) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . C67 . 1.500(7) yes
C66 . O2 . 1.423(6) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
C68 . C69 . 1.492(8) yes
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C69 . O3 . 1.396(7) yes
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C70 . C71 . 1.478(8) yes
C70 . O3 . 1.433(6) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C71 . H713 . 0.950 no
Cu1 . P1 . 2.3138(9) yes
Cu1 . P2 . 2.2717(9) yes
Cu1 . N1 . 2.077(3) yes
Cu1 . N2 . 2.135(3) yes
P3 . F1 . 1.612(2) yes
P3 . F2 . 1.590(3) yes
P3 . F3 . 1.607(3) yes
P3 . F4 . 1.579(3) yes
P3 . F5 . 1.588(3) yes
P3 . F6 . 1.587(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 118.8(3) yes
C2 . C1 . P1 . 119.3(2) yes
C6 . C1 . P1 . 120.6(3) yes
C1 . C2 . C3 . 120.8(3) yes
C1 . C2 . H21 . 119.3 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 119.6(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 120.2(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.8 no
C1 . C6 . C5 . 120.2(3) yes
C1 . C6 . H61 . 119.8 no
C5 . C6 . H61 . 120.0 no
C8 . C7 . C12 . 119.4(3) yes
C8 . C7 . P1 . 121.6(3) yes
C12 . C7 . P1 . 119.0(2) yes
C7 . C8 . C9 . 119.7(3) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 120.6(3) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 120.1(3) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 119.7(3) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C7 . 120.4(3) yes
C11 . C12 . H121 . 119.9 no
C7 . C12 . H121 . 119.7 no
C14 . C13 . C18 . 117.6(3) yes
C14 . C13 . P1 . 124.2(2) yes
C18 . C13 . P1 . 118.1(2) yes
C13 . C14 . C15 . 120.0(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.8(3) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 120.8(3) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 117.2(3) yes
C16 . C17 . C19 . 123.9(3) yes
C18 . C17 . C19 . 118.8(3) yes
C13 . C18 . C17 . 123.3(3) yes
C13 . C18 . O1 . 116.3(3) yes
C17 . C18 . O1 . 120.4(3) yes
C17 . C19 . C20 . 111.7(3) yes
C17 . C19 . C21 . 108.0(3) yes
C20 . C19 . C21 . 109.6(3) yes
C17 . C19 . C22 . 107.7(2) yes
C20 . C19 . C22 . 111.4(3) yes
C21 . C19 . C22 . 108.3(3) yes
C19 . C20 . H201 . 109.7 no
C19 . C20 . H202 . 109.7 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 108.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.1 no
C19 . C21 . H212 . 109.9 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . C23 . 118.2(3) yes
C19 . C22 . C27 . 124.8(3) yes
C23 . C22 . C27 . 116.9(3) yes
C22 . C23 . C24 . 123.8(3) yes
C22 . C23 . O1 . 120.2(3) yes
C24 . C23 . O1 . 116.1(3) yes
C23 . C24 . C25 . 117.6(3) yes
C23 . C24 . P2 . 118.8(2) yes
C25 . C24 . P2 . 123.4(2) yes
C24 . C25 . C26 . 119.9(3) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.7(3) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 119.5 no
C22 . C27 . C26 . 121.1(3) yes
C22 . C27 . H271 . 119.4 no
C26 . C27 . H271 . 119.5 no
C29 . C28 . C33 . 119.3(3) yes
C29 . C28 . P2 . 123.1(3) yes
C33 . C28 . P2 . 117.4(3) yes
C28 . C29 . C30 . 119.8(4) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 120.5(4) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 119.7(4) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . C33 . 120.3(4) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.8 no
C28 . C33 . C32 . 120.4(4) yes
C28 . C33 . H331 . 119.5 no
C32 . C33 . H331 . 120.0 no
C35 . C34 . C39 . 119.4(3) yes
C35 . C34 . P2 . 116.7(2) yes
C39 . C34 . P2 . 123.6(2) yes
C34 . C35 . C36 . 120.1(3) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C37 . 120.1(3) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 119.8(3) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 119.8 no
C37 . C38 . C39 . 120.4(3) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 119.7 no
C34 . C39 . C38 . 120.1(3) yes
C34 . C39 . H391 . 119.7 no
C38 . C39 . H391 . 120.2 no
C41 . C40 . C42 . 120.5(3) yes
C41 . C40 . N1 . 117.5(3) yes
C42 . C40 . N1 . 122.0(3) yes
C40 . C41 . H411 . 109.1 no
C40 . C41 . H412 . 110.0 no
H411 . C41 . H412 . 109.5 no
C40 . C41 . H413 . 109.3 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C40 . C42 . C43 . 120.4(3) yes
C40 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 117.2(3) yes
C42 . C43 . C46 . 121.0(3) yes
C44 . C43 . C46 . 121.7(3) yes
C43 . C44 . C45 . 120.0(3) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C52 . 121.9(3) yes
C44 . C45 . N1 . 122.5(3) yes
C52 . C45 . N1 . 115.7(3) yes
C43 . C46 . C47 . 119.7(3) yes
C43 . C46 . C51 . 121.9(3) yes
C47 . C46 . C51 . 118.4(3) yes
C46 . C47 . C48 . 121.1(3) yes
C46 . C47 . H471 . 119.2 no
C48 . C47 . H471 . 119.6 no
C47 . C48 . C49 . 119.3(3) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.6 no
C48 . C49 . C50 . 121.0(3) yes
C48 . C49 . I1 . 118.1(2) yes
C50 . C49 . I1 . 120.9(3) yes
C49 . C50 . C51 . 119.1(3) yes
C49 . C50 . H501 . 120.7 no
C51 . C50 . H501 . 120.3 no
C50 . C51 . C46 . 121.2(3) yes
C50 . C51 . H511 . 119.6 no
C46 . C51 . H511 . 119.3 no
C45 . C52 . C53 . 120.9(3) yes
C45 . C52 . N2 . 116.7(3) yes
C53 . C52 . N2 . 122.3(3) yes
C52 . C53 . C54 . 120.6(3) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 116.7(3) yes
C53 . C54 . C58 . 120.8(3) yes
C55 . C54 . C58 . 122.3(3) yes
C54 . C55 . C56 . 120.2(3) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C57 . 119.4(3) yes
C55 . C56 . N2 . 122.7(3) yes
C57 . C56 . N2 . 118.0(3) yes
C56 . C57 . H571 . 109.4 no
C56 . C57 . H572 . 109.6 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 109.4 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C54 . C58 . C59 . 120.1(3) yes
C54 . C58 . C63 . 121.1(3) yes
C59 . C58 . C63 . 118.7(3) yes
C58 . C59 . C60 . 120.6(3) yes
C58 . C59 . H591 . 119.4 no
C60 . C59 . H591 . 120.0 no
C59 . C60 . C61 . 119.6(3) yes
C59 . C60 . H601 . 120.5 no
C61 . C60 . H601 . 119.9 no
C60 . C61 . C62 . 120.5(3) yes
C60 . C61 . I2 . 120.0(3) yes
C62 . C61 . I2 . 119.5(3) yes
C61 . C62 . C63 . 119.5(3) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 120.2 no
C58 . C63 . C62 . 121.0(3) yes
C58 . C63 . H631 . 119.3 no
C62 . C63 . H631 . 119.8 no
C65 . C64 . H641 . 108.3 no
C65 . C64 . H642 . 111.1 no
H641 . C64 . H642 . 109.5 no
C65 . C64 . H643 . 109.0 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C64 . C65 . O2 . 122.4(5) yes
C64 . C65 . H651 . 105.4 no
O2 . C65 . H651 . 104.5 no
C64 . C65 . H652 . 107.4 no
O2 . C65 . H652 . 107.3 no
H651 . C65 . H652 . 109.5 no
C67 . C66 . O2 . 104.8(4) yes
C67 . C66 . H661 . 111.3 no
O2 . C66 . H661 . 110.5 no
C67 . C66 . H662 . 110.5 no
O2 . C66 . H662 . 110.3 no
H661 . C66 . H662 . 109.5 no
C66 . C67 . H671 . 109.4 no
C66 . C67 . H672 . 109.1 no
H671 . C67 . H672 . 109.5 no
C66 . C67 . H673 . 109.9 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
C69 . C68 . H681 . 110.4 no
C69 . C68 . H682 . 108.7 no
H681 . C68 . H682 . 109.5 no
C69 . C68 . H683 . 109.3 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C68 . C69 . O3 . 109.8(5) yes
C68 . C69 . H691 . 109.7 no
O3 . C69 . H691 . 109.5 no
C68 . C69 . H692 . 109.1 no
O3 . C69 . H692 . 109.3 no
H691 . C69 . H692 . 109.5 no
C71 . C70 . O3 . 109.9(4) yes
C71 . C70 . H701 . 108.4 no
O3 . C70 . H701 . 109.9 no
C71 . C70 . H702 . 109.5 no
O3 . C70 . H702 . 109.7 no
H701 . C70 . H702 . 109.5 no
C70 . C71 . H711 . 111.0 no
C70 . C71 . H712 . 109.2 no
H711 . C71 . H712 . 109.5 no
C70 . C71 . H713 . 108.2 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
P1 . Cu1 . P2 . 116.90(3) yes
P1 . Cu1 . N1 . 104.53(7) yes
P2 . Cu1 . N1 . 117.77(8) yes
P1 . Cu1 . N2 . 101.52(8) yes
P2 . Cu1 . N2 . 129.47(8) yes
N1 . Cu1 . N2 . 79.18(10) yes
C13 . P1 . C7 . 102.24(14) yes
C13 . P1 . C1 . 103.52(15) yes
C7 . P1 . C1 . 104.57(14) yes
C13 . P1 . Cu1 . 117.90(10) yes
C7 . P1 . Cu1 . 122.37(11) yes
C1 . P1 . Cu1 . 104.09(10) yes
C24 . P2 . C28 . 102.79(15) yes
C24 . P2 . C34 . 100.36(14) yes
C28 . P2 . C34 . 104.29(14) yes
C24 . P2 . Cu1 . 115.71(10) yes
C28 . P2 . Cu1 . 113.53(11) yes
C34 . P2 . Cu1 . 118.11(10) yes
F1 . P3 . F2 . 179.48(14) yes
F1 . P3 . F3 . 89.18(13) yes
F2 . P3 . F3 . 90.31(15) yes
F1 . P3 . F4 . 90.32(15) yes
F2 . P3 . F4 . 90.19(16) yes
F3 . P3 . F4 . 179.03(18) yes
F1 . P3 . F5 . 89.90(14) yes
F2 . P3 . F5 . 89.99(16) yes
F3 . P3 . F5 . 88.54(18) yes
F4 . P3 . F5 . 92.28(19) yes
F1 . P3 . F6 . 89.87(13) yes
F2 . P3 . F6 . 90.22(15) yes
F3 . P3 . F6 . 89.00(16) yes
F4 . P3 . F6 . 90.17(17) yes
F5 . P3 . F6 . 177.53(17) yes
C23 . O1 . C18 . 115.7(2) yes
C66 . O2 . C65 . 110.3(5) yes
C70 . O3 . C69 . 113.3(4) yes
C45 . N1 . C40 . 117.9(3) yes
C45 . N1 . Cu1 . 115.2(2) yes
C40 . N1 . Cu1 . 126.8(2) yes
C56 . N2 . C52 . 117.4(3) yes
C56 . N2 . Cu1 . 129.5(2) yes
C52 . N2 . Cu1 . 112.9(2) 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 0 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_BRF33_123K
_database_code_depnum_ccdc_archive 'CCDC 1486908'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf33_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;


# start Validation Reply Form
_vrf_RFACG01_BRF33_123K          
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: All the crystals from the batch weres very weakly diffracting,
especially at high angles. The one that has been collected was the best of the
many attempted. [see cif file for xprep statistics]
;


_vrf_RFACR01_BRF33_123K          
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: All the crystals from the batch weres very weakly diffracting,
especially at high angles. The one that has been collected was the best of the
many attempted. [see cif file for xprep statistics]
;

_vrf_PLAT041_BRF33_123K          
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: formulae reported using chemical sense.
;

_vrf_PLAT077_BRF33_123K          
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: disordered anion, ligand and solvent present in the structure.
;

_vrf_PLAT082_BRF33_123K          
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: All the crystals from the batch weres very weakly diffracting,
especially at high angles. The one that has been collected was the best of the
many attempted. [see cif file for xprep statistics]
;

_vrf_PLAT084_BRF33_123K          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.33 Report
RESPONSE: All the crystals from the batch weres very weakly diffracting,
especially at high angles. The one that has been collected was the best of the
many attempted. [see cif file for xprep statistics]
;

_vrf_PLAT341_BRF33_123K          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0114 Ang.  
RESPONSE: All the crystals from the batch weres very weakly diffracting,
especially at high angles. The one that has been collected was the best of the
many attempted. [see cif file for xprep statistics]
;
#end of refcif 
_cell_length_a                   11.8717(7)
_cell_length_b                   14.5153(11)
_cell_length_c                   17.3347(11)
_cell_angle_alpha                76.797(5)
_cell_angle_beta                 84.595(4)
_cell_angle_gamma                88.547(4)
_cell_volume                     2895.2(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 H50 Cu1 F8 N2 O1 P3 
# Dc =      1.29 Fooo =   1156.00 Mu =     18.77 M =   1123.52
# Found Formula = C60.00 H48.60 Cu1 F8 N2 O1.80 P3 
# Dc =      1.30 FOOO =   1166.00 Mu =     18.94 M =   1134.91

_chemical_formula_sum            'C60.00 H48.60 Cu1 F8 N2 O1.80 P3'
_chemical_formula_moiety         'C60.00 H48.60 Cu1 F8 N2 O1.80 P3'
_chemical_formula_weight         1134.91


_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1166.000
_exptl_absorpt_coefficient_mu    1.894

# Sheldrick geometric approximatio 0.89 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            36247
_reflns_number_total             10430
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10430 
# Theoretical number of reflections is about 22055 


_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         70.215
_diffrn_measured_fraction_theta_max 0.944

_diffrn_reflns_theta_full        70.214
_diffrn_measured_fraction_theta_full 0.944


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_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         -1.46
_refine_diff_density_max         1.66


# 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         10371
_refine_ls_number_restraints     896
_refine_ls_number_parameters     828
_oxford_refine_ls_R_factor_ref   0.1526
_refine_ls_wR_factor_ref         0.3326
_refine_ls_goodness_of_fit_ref   1.0746
_refine_ls_shift/su_max          0.0069323
_refine_ls_shift/su_mean         0.0002338


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10372
_refine_ls_R_factor_all          0.1526
_refine_ls_wR_factor_all         0.3329

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5821
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_gt          0.2856

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 7.69 10.2 2.66 
;

# 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 0.77078(6) 0.29467(7) 0.29610(6) 0.0617 1.0000 Uani . U . . . .
F1 F 0.1147(5) 0.4648(8) -0.0633(4) 0.1599 1.0000 Uani . U . . . .
F2 F 1.1174(8) 0.2368(10) -0.2647(6) 0.1412 0.6500 Uani . U . . 1 .
N1 N 0.6653(4) 0.3727(4) 0.2139(3) 0.0585 1.0000 Uani . U . . . .
N2 N 0.8498(4) 0.2728(4) 0.1883(4) 0.0659 1.0000 Uani . U . . . .
O1 O 0.6478(3) 0.3036(3) 0.4719(3) 0.0564 1.0000 Uani . U . . . .
P1 P 0.86839(12) 0.35903(14) 0.37585(11) 0.0642 1.0000 Uani . U . . . .
P2 P 0.65801(11) 0.17410(12) 0.37039(10) 0.0559 1.0000 Uani . U . . . .
P3 P 0.4674(4) 0.7243(3) 0.1940(3) 0.0770 0.5000 Uani D U . . 1 .
F3 F 0.3887(5) 0.6425(4) 0.2437(4) 0.1274 1.0000 Uani D U . . . .
F4 F 0.5642(6) 0.6521(6) 0.1822(6) 0.1031 0.5000 Uani D U . . 1 .
F5 F 0.4194(9) 0.7145(8) 0.1152(5) 0.1206 0.5000 Uani D U . . 1 .
F6 F 0.5452(8) 0.8074(6) 0.1469(6) 0.1327 0.5000 Uani D U . . 1 .
F7 F 0.3708(8) 0.7980(6) 0.2058(6) 0.1350 0.5000 Uani D U . . 1 .
F8 F 0.5126(8) 0.7339(6) 0.2743(5) 0.1086 0.5000 Uani D U . . 1 .
C1 C 0.5740(5) 0.4258(5) 0.2289(4) 0.0601 1.0000 Uani . U . . . .
C2 C 0.5735(6) 0.4620(6) 0.3035(5) 0.0749 1.0000 Uani . U . . . .
C3 C 0.4850(5) 0.4411(5) 0.1828(4) 0.0617 1.0000 Uani . U . . . .
C4 C 0.4863(5) 0.4003(4) 0.1168(4) 0.0583 1.0000 Uani . U . . . .
C5 C 0.5801(6) 0.3493(5) 0.0989(4) 0.0636 1.0000 Uani . U . . . .
C6 C 0.6691(5) 0.3376(5) 0.1479(4) 0.0600 1.0000 Uani . U . . . .
C7 C 0.3876(6) 0.4142(5) 0.0693(4) 0.0671 1.0000 Uani . U . . . .
C8 C 0.2812(7) 0.4430(8) 0.1003(6) 0.0957 1.0000 Uani . U . . . .
C9 C 0.1895(8) 0.4620(9) 0.0539(6) 0.1100 1.0000 Uani . U . . . .
C10 C 0.2035(8) 0.4498(10) -0.0195(6) 0.1160 1.0000 Uani . U . . . .
C11 C 0.3035(8) 0.4177(10) -0.0520(6) 0.1172 1.0000 Uani . U . . . .
C12 C 0.3941(7) 0.4000(7) -0.0072(5) 0.0895 1.0000 Uani . U . . . .
C13 C 0.7796(7) 0.2909(6) 0.1300(4) 0.0731 1.0000 Uani . U . . . .
C14 C 0.8262(10) 0.2849(9) 0.0569(7) 0.0683 0.6500 Uani . U . . 1 .
C15 C 0.9403(9) 0.2519(9) 0.0416(8) 0.0673 0.6500 Uani . U . . 1 .
C16 C 1.0011(10) 0.2294(10) 0.1040(7) 0.0709 0.6500 Uani . U . . 1 .
C17 C 0.9547(6) 0.2403(6) 0.1713(5) 0.0777 1.0000 Uani . U . . . .
C18 C 1.0309(6) 0.2201(9) 0.2406(6) 0.1043 1.0000 Uani . U . . . .
C19 C 0.9864(9) 0.2450(9) -0.0401(7) 0.0745 0.6500 Uani . U . . 1 .
C20 C 0.9137(10) 0.2261(10) -0.0922(8) 0.0837 0.6500 Uani . U . . 1 .
C21 C 0.9600(12) 0.2219(12) -0.1711(9) 0.0964 0.6500 Uani . U . . 1 .
C22 C 1.0738(12) 0.2385(13) -0.1902(9) 0.0976 0.6500 Uani . U . . 1 .
C23 C 1.1513(11) 0.2499(11) -0.1363(8) 0.0878 0.6500 Uani . U . . 1 .
C24 C 1.1035(9) 0.2539(9) -0.0613(7) 0.0720 0.6500 Uani . U . . 1 .
C25 C 0.9773(5) 0.4411(6) 0.3221(4) 0.0671 1.0000 Uani . U . . . .
C26 C 0.9566(6) 0.4921(9) 0.2481(5) 0.1033 1.0000 Uani . U . . . .
C27 C 1.0333(7) 0.5584(11) 0.2033(6) 0.1313 1.0000 Uani . U . . . .
C28 C 1.1339(7) 0.5754(10) 0.2353(6) 0.1208 1.0000 Uani . U . . . .
C29 C 1.1562(6) 0.5215(7) 0.3082(5) 0.0803 1.0000 Uani . U . . . .
C30 C 1.0800(5) 0.4565(5) 0.3517(5) 0.0638 1.0000 Uani . U . . . .
C31 C 0.9402(5) 0.2808(5) 0.4560(5) 0.0708 1.0000 Uani . U . . . .
C32 C 0.9683(6) 0.3089(6) 0.5253(5) 0.0780 1.0000 Uani . U . . . .
C33 C 1.0222(7) 0.2539(7) 0.5834(6) 0.0900 1.0000 Uani . U . . . .
C34 C 1.0517(7) 0.1628(7) 0.5776(7) 0.0996 1.0000 Uani . U . . . .
C35 C 1.0292(8) 0.1305(6) 0.5159(7) 0.0948 1.0000 Uani . U . . . .
C36 C 0.9694(6) 0.1883(6) 0.4545(6) 0.0846 1.0000 Uani . U . . . .
C37 C 0.7845(5) 0.4298(5) 0.4356(4) 0.0561 1.0000 Uani . U . . . .
C38 C 0.8126(5) 0.5224(5) 0.4364(4) 0.0567 1.0000 Uani . U . . . .
C39 C 0.7456(5) 0.5712(5) 0.4828(4) 0.0616 1.0000 Uani . U . . . .
C40 C 0.6536(6) 0.5298(5) 0.5306(4) 0.0638 1.0000 Uani . U . . . .
C41 C 0.6223(5) 0.4382(5) 0.5309(4) 0.0595 1.0000 Uani . U . . . .
C42 C 0.6877(4) 0.3895(5) 0.4819(4) 0.0545 1.0000 Uani . U . . . .
C43 C 0.6829(5) 0.2170(5) 0.5164(4) 0.0561 1.0000 Uani . U . . . .
C44 C 0.7098(6) 0.2017(5) 0.5942(4) 0.0664 1.0000 Uani . U . . . .
C45 C 0.7378(7) 0.1123(6) 0.6340(5) 0.0750 1.0000 Uani . U . . . .
C46 C 0.7365(6) 0.0382(6) 0.5959(5) 0.0717 1.0000 Uani . U . . . .
C47 C 0.7108(5) 0.0521(5) 0.5190(4) 0.0625 1.0000 Uani . U . . . .
C48 C 0.6832(4) 0.1443(5) 0.4757(4) 0.0566 1.0000 Uani . U . . . .
C49 C 0.6656(5) 0.0604(5) 0.3418(4) 0.0623 1.0000 Uani . U . . . .
C50 C 0.7571(6) 0.0423(5) 0.2914(5) 0.0736 1.0000 Uani . U . . . .
C51 C 0.7638(8) -0.0408(6) 0.2644(6) 0.0934 1.0000 Uani . U . . . .
C52 C 0.6771(8) -0.1030(6) 0.2850(6) 0.0932 1.0000 Uani . U . . . .
C53 C 0.5870(7) -0.0879(6) 0.3329(6) 0.0865 1.0000 Uani . U . . . .
C54 C 0.5797(6) -0.0040(6) 0.3616(6) 0.0861 1.0000 Uani . U . . . .
C55 C 0.5049(4) 0.1977(4) 0.3731(4) 0.0564 1.0000 Uani . U . . . .
C56 C 0.4372(5) 0.1959(4) 0.4412(4) 0.0596 1.0000 Uani . U . . . .
C57 C 0.3205(5) 0.2132(5) 0.4383(5) 0.0722 1.0000 Uani . U . . . .
C58 C 0.2755(6) 0.2335(5) 0.3666(6) 0.0831 1.0000 Uani . U . . . .
C59 C 0.3420(6) 0.2358(6) 0.2975(6) 0.0840 1.0000 Uani . U . . . .
C60 C 0.4574(6) 0.2183(6) 0.3008(5) 0.0728 1.0000 Uani . U . . . .
P4 P 0.4124(4) 0.7422(3) 0.1815(3) 0.0695 0.5000 Uani . U . . 2 .
F9 F 0.2933(10) 0.7818(10) 0.2009(10) 0.1311 0.5000 Uani . U . . 2 .
F10 F 0.4652(13) 0.7991(14) 0.2304(11) 0.1602 0.5000 Uani . U . . 2 .
F11 F 0.3662(12) 0.6916(11) 0.1189(8) 0.1201 0.5000 Uani . U . . 2 .
F12 F 0.5358(11) 0.6996(13) 0.1643(8) 0.1214 0.5000 Uani . U . . 2 .
F13 F 0.4422(19) 0.8270(11) 0.1081(12) 0.1749 0.5000 Uani . U . . 2 .
F14 F 0.9493(12) 0.0140(11) -0.2082(7) 0.0959 0.3500 Uani . U . . 2 .
C61 C 0.8939(12) 0.1476(11) -0.0209(8) 0.0392 0.3500 Uani . U . . 2 .
C62 C 0.8489(17) 0.1184(19) -0.1410(11) 0.0794 0.3500 Uani . U . . 2 .
C63 C 0.8318(14) 0.1679(13) -0.0802(10) 0.0537 0.3500 Uani . U . . 2 .
C64 C 0.8772(10) 0.1996(9) 0.0463(8) 0.0331 0.3500 Uani . U . . 2 .
C65 C 0.9344(16) 0.066(2) -0.1467(13) 0.0842 0.3500 Uani . U . . 2 .
C66 C 0.9717(14) 0.0698(13) -0.0156(10) 0.0537 0.3500 Uani . U . . 2 .
C67 C 0.9905(16) 0.0226(16) -0.0775(12) 0.0696 0.3500 Uani . U . . 2 .
C68 C 0.7726(10) 0.2419(10) 0.0620(8) 0.0304 0.3500 Uani . U . . 2 .
C69 C 0.9592(12) 0.1972(12) 0.0975(11) 0.0394 0.3500 Uani . U . . 2 .
O2 O 0.3408(16) 0.1487(13) 0.1125(11) 0.108(5) 0.4000 Uiso . . . . . .
O3 O 0.5572(14) 0.0852(12) 0.1069(9) 0.096(4) 0.4000 Uiso . . . . . .
H21 H 0.5067 0.4981 0.3095 0.0893 1.0000 Uiso R . . . . .
H22 H 0.6379 0.5008 0.2998 0.0893 1.0000 Uiso R . . . . .
H23 H 0.5756 0.4103 0.3482 0.0893 1.0000 Uiso R . . . . .
H31 H 0.4225 0.4789 0.1953 0.0734 1.0000 Uiso R . . . . .
H51 H 0.5846 0.3220 0.0538 0.0755 1.0000 Uiso R . . . . .
H81 H 0.2727 0.4529 0.1528 0.1155 1.0000 Uiso R . . . . .
H91 H 0.1181 0.4805 0.0752 0.1331 1.0000 Uiso R . . . . .
H111 H 0.3086 0.4068 -0.1042 0.1389 1.0000 Uiso R . . . . .
H121 H 0.4633 0.3791 -0.0298 0.1087 1.0000 Uiso R . . . . .
H141 H 0.7819 0.3044 0.0131 0.0792 0.6500 Uiso R . . . 1 .
H161 H 1.0754 0.2041 0.0995 0.0839 0.6500 Uiso R . . . 1 .
H181 H 1.1024 0.1980 0.2227 0.1192 1.0000 Uiso R . . . . .
H182 H 1.0407 0.2767 0.2579 0.1192 1.0000 Uiso R . . . . .
H183 H 0.9972 0.1734 0.2837 0.1192 1.0000 Uiso R . . . . .
H201 H 0.8352 0.2163 -0.0768 0.0996 0.6500 Uiso R . . . 1 .
H211 H 0.9124 0.2096 -0.2087 0.1169 0.6500 Uiso R . . . 1 .
H231 H 1.2304 0.2560 -0.1510 0.1071 0.6500 Uiso R . . . 1 .
H241 H 1.1514 0.2624 -0.0226 0.0847 0.6500 Uiso R . . . 1 .
H261 H 0.8879 0.4829 0.2269 0.1236 1.0000 Uiso R . . . . .
H271 H 0.9943 0.6172 0.1922 0.1617 1.0000 Uiso R . . . . .
H272 H 1.0544 0.5393 0.1551 0.1617 1.0000 Uiso R . . . . .
H281 H 1.1855 0.6230 0.2070 0.1428 1.0000 Uiso R . . . . .
H291 H 1.2261 0.5291 0.3286 0.0944 1.0000 Uiso R . . . . .
H301 H 1.0970 0.4209 0.4025 0.0759 1.0000 Uiso R . . . . .
H321 H 0.9482 0.3711 0.5305 0.0917 1.0000 Uiso R . . . . .
H331 H 1.0395 0.2772 0.6278 0.1077 1.0000 Uiso R . . . . .
H341 H 1.0882 0.1227 0.6193 0.1218 1.0000 Uiso R . . . . .
H351 H 1.0539 0.0689 0.5118 0.1157 1.0000 Uiso R . . . . .
H361 H 0.9489 0.1615 0.4126 0.1007 1.0000 Uiso R . . . . .
H381 H 0.8766 0.5520 0.4042 0.0684 1.0000 Uiso R . . . . .
H391 H 0.7644 0.6344 0.4829 0.0739 1.0000 Uiso R . . . . .
H401 H 0.6097 0.5643 0.5632 0.0753 1.0000 Uiso R . . . . .
H411 H 0.5583 0.4092 0.5637 0.0709 1.0000 Uiso R . . . . .
H441 H 0.7100 0.2532 0.6196 0.0804 1.0000 Uiso R . . . . .
H451 H 0.7565 0.1018 0.6874 0.0898 1.0000 Uiso R . . . . .
H461 H 0.7552 -0.0236 0.6240 0.0880 1.0000 Uiso R . . . . .
H471 H 0.7112 0.0001 0.4941 0.0746 1.0000 Uiso R . . . . .
H501 H 0.8162 0.0874 0.2754 0.0883 1.0000 Uiso R . . . . .
H511 H 0.8278 -0.0536 0.2312 0.1131 1.0000 Uiso R . . . . .
H521 H 0.6803 -0.1588 0.2650 0.1119 1.0000 Uiso R . . . . .
H531 H 0.5285 -0.1338 0.3480 0.1044 1.0000 Uiso R . . . . .
H541 H 0.5154 0.0073 0.3952 0.1053 1.0000 Uiso R . . . . .
H561 H 0.4694 0.1825 0.4907 0.0722 1.0000 Uiso R . . . . .
H571 H 0.2736 0.2108 0.4862 0.0853 1.0000 Uiso R . . . . .
H581 H 0.1966 0.2451 0.3651 0.0987 1.0000 Uiso R . . . . .
H591 H 0.3099 0.2505 0.2480 0.1004 1.0000 Uiso R . . . . .
H601 H 0.5042 0.2195 0.2531 0.0876 1.0000 Uiso R . . . . .
H621 H 0.7942 0.1228 -0.1783 0.0943 0.3500 Uiso R . . . 2 .
H631 H 0.7763 0.2166 -0.0833 0.0695 0.3500 Uiso R . . . 2 .
H661 H 1.0116 0.0509 0.0306 0.0617 0.3500 Uiso R . . . 2 .
H671 H 1.0356 -0.0330 -0.0735 0.0787 0.3500 Uiso R . . . 2 .
H681 H 0.7069 0.2399 0.0352 0.0348 0.3500 Uiso R . . . 2 .
H691 H 1.0270 0.1646 0.0864 0.0480 0.3500 Uiso R . . . 2 .
H1 H 0.3227 0.1743 0.0628 0.1252 0.4000 Uiso R . . . . .
H2 H 0.3335 0.1928 0.1416 0.1252 0.4000 Uiso R . . . . .
H4 H 0.5629 0.0314 0.1444 0.1186 0.4000 Uiso R . . . . .
H5 H 0.6032 0.1293 0.1159 0.1186 0.4000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12049(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.099(6) yes
Cu1 . N2 . 2.097(5) yes
Cu1 . P1 . 2.2523(15) yes
Cu1 . P2 . 2.297(2) yes
F1 . C10 . 1.341(10) yes
F2 . C22 . 1.351(16) yes
N1 . C1 . 1.354(7) yes
N1 . C6 . 1.351(8) yes
N2 . C13 . 1.346(9) yes
N2 . C17 . 1.351(8) yes
O1 . C42 . 1.398(7) yes
O1 . C43 . 1.392(8) yes
P1 . C25 . 1.818(7) yes
P1 . C31 . 1.844(8) yes
P1 . C37 . 1.833(6) yes
P2 . C48 . 1.828(7) yes
P2 . C49 . 1.826(6) yes
P2 . C55 . 1.839(6) yes
P3 . F3 . 1.569(6) yes
P3 . F4 . 1.566(6) yes
P3 . F5 . 1.566(6) yes
P3 . F6 . 1.561(7) yes
P3 . F7 . 1.579(6) yes
P3 . F8 . 1.575(6) yes
C1 . C2 . 1.502(9) yes
C1 . C3 . 1.368(9) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . C4 . 1.402(9) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.372(9) yes
C4 . C7 . 1.478(9) yes
C5 . C6 . 1.401(9) yes
C5 . H51 . 0.950 no
C6 . C13 . 1.500(9) yes
C7 . C8 . 1.417(12) yes
C7 . C12 . 1.382(11) yes
C8 . C9 . 1.398(11) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.318(15) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.381(16) yes
C11 . C12 . 1.372(12) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.354(13) yes
C14 . C15 . 1.447(15) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.331(18) yes
C15 . C19 . 1.493(16) yes
C16 . C17 . 1.284(13) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.543(12) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.382(15) yes
C19 . C24 . 1.406(15) yes
C20 . C21 . 1.440(19) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.37(2) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.409(19) yes
C23 . C24 . 1.382(17) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.367(13) yes
C25 . C30 . 1.408(8) yes
C26 . C27 . 1.388(15) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.413(11) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . C29 . 1.371(13) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.367(11) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.423(10) yes
C31 . C36 . 1.384(11) yes
C32 . C33 . 1.337(12) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.383(14) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.313(15) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.431(14) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.396(9) yes
C37 . C42 . 1.397(9) yes
C38 . C39 . 1.376(9) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.368(10) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.389(9) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.394(8) yes
C41 . H411 . 0.950 no
C43 . C44 . 1.383(9) yes
C43 . C48 . 1.397(8) yes
C44 . C45 . 1.372(11) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.386(11) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.365(10) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.424(10) yes
C47 . H471 . 0.950 no
C49 . C50 . 1.387(9) yes
C49 . C54 . 1.366(10) yes
C50 . C51 . 1.388(10) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.354(13) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.336(12) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.416(10) yes
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
C55 . C56 . 1.359(9) yes
C55 . C60 . 1.390(10) yes
C56 . C57 . 1.405(8) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.366(13) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.364(13) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.391(10) yes
C59 . H591 . 0.950 no
C60 . H601 . 0.950 no
P4 . F9 . 1.549(12) yes
P4 . F10 . 1.496(10) yes
P4 . F11 . 1.586(11) yes
P4 . F12 . 1.605(13) yes
P4 . F13 . 1.576(16) yes
F14 . C65 . 1.436(18) yes
C61 . C63 . 1.30(2) yes
C61 . C64 . 1.521(18) yes
C61 . C66 . 1.43(2) yes
C62 . C63 . 1.40(2) yes
C62 . C65 . 1.26(3) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C68 . 1.402(16) yes
C64 . C69 . 1.37(2) yes
C65 . C67 . 1.44(3) yes
C66 . C67 . 1.40(2) yes
C66 . H661 . 0.950 no
C67 . H661 2_755 1.184 no
C67 . H671 . 0.950 no
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
O2 . H1 . 0.900 no
O2 . H2 . 0.900 no
O3 . H4 . 0.900 no
O3 . H5 . 0.900 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
N1 . Cu1 . N2 . 78.5(2) yes
N1 . Cu1 . P1 . 123.71(15) yes
N2 . Cu1 . P1 . 120.00(16) yes
N1 . Cu1 . P2 . 104.32(15) yes
N2 . Cu1 . P2 . 116.27(17) yes
P1 . Cu1 . P2 . 110.37(8) yes
Cu1 . N1 . C1 . 127.7(5) yes
Cu1 . N1 . C6 . 111.0(4) yes
C1 . N1 . C6 . 117.2(5) yes
Cu1 . N2 . C13 . 111.9(4) yes
Cu1 . N2 . C17 . 130.1(5) yes
C13 . N2 . C17 . 117.9(6) yes
C42 . O1 . C43 . 121.8(4) yes
Cu1 . P1 . C25 . 113.5(2) yes
Cu1 . P1 . C31 . 119.3(2) yes
C25 . P1 . C31 . 104.6(3) yes
Cu1 . P1 . C37 . 115.43(18) yes
C25 . P1 . C37 . 103.0(3) yes
C31 . P1 . C37 . 98.7(3) yes
Cu1 . P2 . C48 . 113.2(2) yes
Cu1 . P2 . C49 . 118.0(2) yes
C48 . P2 . C49 . 104.1(3) yes
Cu1 . P2 . C55 . 115.5(2) yes
C48 . P2 . C55 . 103.0(3) yes
C49 . P2 . C55 . 101.1(3) yes
F3 . P3 . F4 . 91.3(4) yes
F3 . P3 . F5 . 90.9(4) yes
F4 . P3 . F5 . 90.4(4) yes
F3 . P3 . F6 . 178.1(5) yes
F4 . P3 . F6 . 89.8(4) yes
F5 . P3 . F6 . 90.7(5) yes
F3 . P3 . F7 . 89.3(4) yes
F4 . P3 . F7 . 179.4(5) yes
F5 . P3 . F7 . 89.8(4) yes
F6 . P3 . F7 . 89.6(4) yes
F3 . P3 . F8 . 88.0(4) yes
F4 . P3 . F8 . 90.6(4) yes
F5 . P3 . F8 . 178.5(5) yes
F6 . P3 . F8 . 90.4(4) yes
F7 . P3 . F8 . 89.2(4) yes
N1 . C1 . C2 . 115.0(6) yes
N1 . C1 . C3 . 123.1(6) yes
C2 . C1 . C3 . 121.8(5) yes
C1 . C2 . H21 . 109.4 no
C1 . C2 . H22 . 109.2 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 109.7 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C1 . C3 . C4 . 119.5(6) yes
C1 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 118.2(6) yes
C3 . C4 . C7 . 119.0(6) yes
C5 . C4 . C7 . 122.8(6) yes
C4 . C5 . C6 . 119.3(6) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.3 no
C5 . C6 . N1 . 122.5(6) yes
C5 . C6 . C13 . 123.8(6) yes
N1 . C6 . C13 . 113.6(6) yes
C4 . C7 . C8 . 121.3(7) yes
C4 . C7 . C12 . 122.1(7) yes
C8 . C7 . C12 . 116.7(7) yes
C7 . C8 . C9 . 121.5(9) yes
C7 . C8 . H81 . 119.4 no
C9 . C8 . H81 . 119.0 no
C8 . C9 . C10 . 118.1(10) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 120.7 no
F1 . C10 . C9 . 118.4(11) yes
F1 . C10 . C11 . 118.4(10) yes
C9 . C10 . C11 . 123.2(9) yes
C10 . C11 . C12 . 119.0(9) yes
C10 . C11 . H111 . 120.4 no
C12 . C11 . H111 . 120.6 no
C7 . C12 . C11 . 121.4(9) yes
C7 . C12 . H121 . 119.5 no
C11 . C12 . H121 . 119.1 no
C6 . C13 . N2 . 116.4(6) yes
C6 . C13 . C14 . 126.0(8) yes
N2 . C13 . C14 . 115.8(7) yes
C13 . C14 . C15 . 123.7(10) yes
C13 . C14 . H141 . 118.2 no
C15 . C14 . H141 . 118.1 no
C14 . C15 . C16 . 116.1(10) yes
C14 . C15 . C19 . 121.3(11) yes
C16 . C15 . C19 . 122.6(10) yes
C15 . C16 . C17 . 117.8(10) yes
C15 . C16 . H161 . 121.4 no
C17 . C16 . H161 . 120.8 no
N2 . C17 . C16 . 128.3(9) yes
N2 . C17 . C18 . 115.5(6) yes
C16 . C17 . C18 . 116.0(8) yes
C17 . C18 . H181 . 109.0 no
C17 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 110.1 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C15 . C19 . C20 . 119.3(10) yes
C15 . C19 . C24 . 119.4(10) yes
C20 . C19 . C24 . 121.2(11) yes
C19 . C20 . C21 . 118.2(12) yes
C19 . C20 . H201 . 121.3 no
C21 . C20 . H201 . 120.5 no
C20 . C21 . C22 . 117.7(11) yes
C20 . C21 . H211 . 120.5 no
C22 . C21 . H211 . 121.8 no
F2 . C22 . C21 . 118.0(12) yes
F2 . C22 . C23 . 116.6(12) yes
C21 . C22 . C23 . 125.2(13) yes
C22 . C23 . C24 . 115.0(12) yes
C22 . C23 . H231 . 122.4 no
C24 . C23 . H231 . 122.6 no
C19 . C24 . C23 . 122.3(10) yes
C19 . C24 . H241 . 118.7 no
C23 . C24 . H241 . 119.0 no
P1 . C25 . C26 . 117.2(5) yes
P1 . C25 . C30 . 124.6(6) yes
C26 . C25 . C30 . 118.2(7) yes
C25 . C26 . C27 . 121.4(7) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C28 . 119.6(9) yes
C26 . C27 . H271 . 106.8 no
C28 . C27 . H271 . 106.3 no
C26 . C27 . H272 . 107.1 no
C28 . C27 . H272 . 107.4 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . C29 . 118.7(9) yes
C27 . C28 . H281 . 121.0 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 121.1(7) yes
C28 . C29 . H291 . 119.4 no
C30 . C29 . H291 . 119.5 no
C25 . C30 . C29 . 120.9(7) yes
C25 . C30 . H301 . 119.8 no
C29 . C30 . H301 . 119.3 no
P1 . C31 . C32 . 123.4(6) yes
P1 . C31 . C36 . 122.4(6) yes
C32 . C31 . C36 . 114.1(8) yes
C31 . C32 . C33 . 124.4(8) yes
C31 . C32 . H321 . 118.0 no
C33 . C32 . H321 . 117.7 no
C32 . C33 . C34 . 118.9(9) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 120.8 no
C33 . C34 . C35 . 121.1(11) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . C36 . 120.3(9) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C31 . 121.1(8) yes
C35 . C36 . H361 . 118.6 no
C31 . C36 . H361 . 120.3 no
P1 . C37 . C38 . 122.9(5) yes
P1 . C37 . C42 . 118.5(4) yes
C38 . C37 . C42 . 118.6(5) yes
C37 . C38 . C39 . 119.6(6) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 121.4(6) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 119.1 no
C39 . C40 . C41 . 120.7(6) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.4 no
C40 . C41 . C42 . 118.1(6) yes
C40 . C41 . H411 . 121.0 no
C42 . C41 . H411 . 120.8 no
O1 . C42 . C37 . 119.3(5) yes
O1 . C42 . C41 . 118.8(5) yes
C37 . C42 . C41 . 121.5(6) yes
O1 . C43 . C44 . 124.5(5) yes
O1 . C43 . C48 . 113.0(5) yes
C44 . C43 . C48 . 122.4(7) yes
C43 . C44 . C45 . 119.8(6) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 119.3(7) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 120.9 no
C45 . C46 . C47 . 121.7(7) yes
C45 . C46 . H461 . 118.9 no
C47 . C46 . H461 . 119.3 no
C46 . C47 . C48 . 120.3(6) yes
C46 . C47 . H471 . 120.1 no
C48 . C47 . H471 . 119.7 no
P2 . C48 . C47 . 124.6(4) yes
P2 . C48 . C43 . 118.7(5) yes
C47 . C48 . C43 . 116.5(6) yes
P2 . C49 . C50 . 118.8(5) yes
P2 . C49 . C54 . 122.7(5) yes
C50 . C49 . C54 . 118.2(6) yes
C49 . C50 . C51 . 121.1(7) yes
C49 . C50 . H501 . 119.4 no
C51 . C50 . H501 . 119.5 no
C50 . C51 . C52 . 119.1(7) yes
C50 . C51 . H511 . 120.6 no
C52 . C51 . H511 . 120.2 no
C51 . C52 . C53 . 121.7(7) yes
C51 . C52 . H521 . 119.3 no
C53 . C52 . H521 . 119.1 no
C52 . C53 . C54 . 119.7(8) yes
C52 . C53 . H531 . 120.0 no
C54 . C53 . H531 . 120.3 no
C53 . C54 . C49 . 120.1(7) yes
C53 . C54 . H541 . 120.0 no
C49 . C54 . H541 . 119.9 no
P2 . C55 . C56 . 123.7(5) yes
P2 . C55 . C60 . 117.2(5) yes
C56 . C55 . C60 . 119.1(6) yes
C55 . C56 . C57 . 120.2(7) yes
C55 . C56 . H561 . 119.5 no
C57 . C56 . H561 . 120.3 no
C56 . C57 . C58 . 119.7(7) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 120.6 no
C57 . C58 . C59 . 121.0(6) yes
C57 . C58 . H581 . 119.3 no
C59 . C58 . H581 . 119.7 no
C58 . C59 . C60 . 119.0(8) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 120.7 no
C59 . C60 . C55 . 121.0(8) yes
C59 . C60 . H601 . 119.5 no
C55 . C60 . H601 . 119.5 no
F3 . P4 . F9 . 93.3(7) yes
F3 . P4 . F10 . 102.6(9) yes
F9 . P4 . F10 . 91.7(8) yes
F3 . P4 . F11 . 84.9(7) yes
F9 . P4 . F11 . 91.5(7) yes
F10 . P4 . F11 . 171.7(10) yes
F3 . P4 . F12 . 85.2(7) yes
F9 . P4 . F12 . 178.2(9) yes
F10 . P4 . F12 . 87.7(9) yes
F11 . P4 . F12 . 89.4(7) yes
F3 . P4 . F13 . 168.3(9) yes
F9 . P4 . F13 . 93.6(10) yes
F10 . P4 . F13 . 86.7(12) yes
F11 . P4 . F13 . 85.5(10) yes
F12 . P4 . F13 . 88.0(10) yes
C63 . C61 . C64 . 120.6(12) yes
C63 . C61 . C66 . 119.2(14) yes
C64 . C61 . C66 . 120.0(12) yes
C63 . C62 . C65 . 121.7(17) yes
C63 . C62 . H621 . 119.7 no
C65 . C62 . H621 . 118.6 no
C62 . C63 . C61 . 119.3(14) yes
C62 . C63 . H631 . 120.0 no
C61 . C63 . H631 . 120.7 no
C61 . C64 . C68 . 120.1(11) yes
C61 . C64 . C69 . 120.7(11) yes
C68 . C64 . C69 . 118.8(12) yes
F14 . C65 . C62 . 121.0(16) yes
F14 . C65 . C67 . 112.9(16) yes
C62 . C65 . C67 . 120.5(16) yes
C61 . C66 . C67 . 120.9(15) yes
C61 . C66 . H661 . 119.1 no
C67 . C66 . H661 . 119.9 no
H661 2_755 C67 . C65 . 137.4 no
H661 2_755 C67 . C66 . 90.1 no
C65 . C67 . C66 . 113.4(16) yes
H661 2_755 C67 . H671 . 47.2 no
C65 . C67 . H671 . 123.8 no
C66 . C67 . H671 . 122.8 no
C13 . C68 . C64 . 109.5(10) yes
C13 . C68 . H681 . 124.7 no
C64 . C68 . H681 . 125.8 no
C17 . C69 . C64 . 128.1(11) yes
C17 . C69 . H691 . 116.0 no
C64 . C69 . H691 . 115.9 no
H1 . O2 . H2 . 109.5 no
H4 . O3 . H5 . 109.5 no
C67 2_755 H661 . C66 . 129.0 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 1 x .
0 2 0 x .
0 -2 1 x .
1 0 1 x .
0 -1 2 x .
-1 -3 3 x .
1 2 4 x .
0 0 2 x .
1 4 1 x .
1 4 2 x .
1 3 2 x .
-1 -3 2 x .
1 1 4 x .
-1 3 2 x .
1 -2 7 x .
0 3 5 x .
0 2 1 x .
1 2 3 x .
1 -2 2 x .
1 4 0 x .
-1 2 1 x .
1 1 1 x .
-1 1 1 x .
-1 1 2 x .
2 3 1 x .
0 -3 1 x .
-3 -1 9 x .
-1 1 4 x .
-2 2 8 x .
0 10 6 x .
-1 3 1 x .
-1 5 2 x .
-1 5 0 x .
-4 0 1 x .
0 1 3 x .
1 6 1 x .
-1 5 4 x .
0 -1 1 x .
1 7 4 x .
3 10 7 x .
1 2 0 x .
5 12 8 x .
1 7 8 x .
1 12 10 x .
0 11 2 x .
0 8 1 x .
-4 -4 1 x .
-1 9 4 x .
2 12 7 x .
2 7 8 x .
2 1 0 x .
1 8 5 x .
-5 0 4 x .
-1 12 11 x .
0 11 8 x .
6 1 6 x .
4 5 1 x .
1 -1 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_BRF34_3_123K
_database_code_depnum_ccdc_archive 'CCDC 1486909'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-12-10
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'brf34_3_123k_0m 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                   14.3066(14)
_cell_length_b                   16.4396(16)
_cell_length_c                   25.643(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.190(3)
_cell_angle_gamma                90
_cell_volume                     5916.4(10)

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

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


_cell_formula_units_Z            4

# Given Formula = C63 H50 Cu1 F8 N2 O1 P3 
# Dc =      1.30 Fooo =   2384.00 Mu =     18.55 M =   1159.55
# Found Formula = C67 H60 Cu1 F8 N2 O2 P3 
# Dc =      1.38 FOOO =   2552.00 Mu =     19.01 M =   1233.68

_chemical_formula_sum            'C67 H60 Cu1 F8 N2 O2 P3'
_chemical_formula_moiety         'C67 H60 Cu1 F8 N2 O2 P3'
_chemical_formula_weight         1233.68


_cell_measurement_reflns_used    9259
_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          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    1.901

# Sheldrick geometric approximatio 0.80 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    '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            92310
_reflns_number_total             10709
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10709 
# Theoretical number of reflections is about 22580 


_diffrn_reflns_theta_min         3.149
_diffrn_reflns_theta_max         70.321
_diffrn_measured_fraction_theta_max 0.948

_diffrn_reflns_theta_full        70.300
_diffrn_measured_fraction_theta_full 0.949


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.37
_refine_diff_density_max         2.13


# 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         10518
_refine_ls_number_restraints     0
_refine_ls_number_parameters     748
_oxford_refine_ls_R_factor_ref   0.0644
_refine_ls_wR_factor_ref         0.1149
_refine_ls_goodness_of_fit_ref   0.7666
_refine_ls_shift/su_max          0.0016741
_refine_ls_shift/su_mean         0.0000517


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10524
_refine_ls_R_factor_all          0.0644
_refine_ls_wR_factor_all         0.1149

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10362
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.1114

# 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: 
 11.4 18.3 10.3 3.81 0.863 
;

# 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 0.48364(19) 0.63139(18) 0.55616(12) 0.0259 1.0000 Uani . . . . . .
C2 C 0.40491(18) 0.57203(16) 0.55803(10) 0.0196 1.0000 Uani . . . . . .
C3 C 0.41609(19) 0.48906(17) 0.55185(11) 0.0208 1.0000 Uani . . . . . .
C4 C 0.34145(18) 0.43597(16) 0.55367(10) 0.0189 1.0000 Uani . . . . . .
C5 C 0.35439(19) 0.34658(16) 0.55029(11) 0.0206 1.0000 Uani . . . . . .
C6 C 0.4442(2) 0.31193(17) 0.56691(12) 0.0250 1.0000 Uani . . . . . .
C7 C 0.4590(2) 0.22924(18) 0.56289(13) 0.0294 1.0000 Uani . . . . . .
C8 C 0.3817(2) 0.18130(17) 0.54250(13) 0.0293 1.0000 Uani . . . . . .
C9 C 0.2910(2) 0.21223(18) 0.52629(12) 0.0286 1.0000 Uani . . . . . .
C10 C 0.2779(2) 0.29539(17) 0.53030(11) 0.0238 1.0000 Uani . . . . . .
C11 C 0.25429(18) 0.46986(16) 0.55929(10) 0.0179 1.0000 Uani . . . . . .
C12 C 0.24725(18) 0.55351(16) 0.56492(10) 0.0176 1.0000 Uani . . . . . .
C13 C 0.15744(18) 0.59490(16) 0.57052(10) 0.0183 1.0000 Uani . . . . . .
C14 C 0.07200(18) 0.55261(17) 0.56751(10) 0.0195 1.0000 Uani . . . . . .
C15 C -0.01028(18) 0.59405(17) 0.57309(10) 0.0207 1.0000 Uani . . . . . .
C16 C -0.10116(18) 0.55005(17) 0.57479(11) 0.0219 1.0000 Uani . . . . . .
C17 C -0.10982(19) 0.46669(18) 0.56574(11) 0.0257 1.0000 Uani . . . . . .
C18 C -0.1938(2) 0.42554(19) 0.56772(12) 0.0278 1.0000 Uani . . . . . .
C19 C -0.26899(19) 0.4696(2) 0.57868(11) 0.0283 1.0000 Uani . . . . . .
C20 C -0.2641(2) 0.5517(2) 0.58830(12) 0.0309 1.0000 Uani . . . . . .
C21 C -0.17994(19) 0.59190(19) 0.58631(12) 0.0266 1.0000 Uani . . . . . .
C22 C -0.00279(19) 0.67817(18) 0.57816(12) 0.0269 1.0000 Uani . . . . . .
C23 C 0.08417(19) 0.71715(18) 0.58129(12) 0.0268 1.0000 Uani . . . . . .
C24 C 0.0923(2) 0.80748(19) 0.58677(17) 0.0410 1.0000 Uani . . . . . .
C25 C 0.3062(2) 0.56410(17) 0.69488(11) 0.0239 1.0000 Uani . . . . . .
C26 C 0.2117(2) 0.53892(19) 0.68994(11) 0.0289 1.0000 Uani . . . . . .
C27 C 0.1889(3) 0.4567(2) 0.68531(12) 0.0379 1.0000 Uani . . . . . .
C28 C 0.2582(3) 0.3994(2) 0.68431(12) 0.0400 1.0000 Uani . . . . . .
C29 C 0.3520(3) 0.42339(19) 0.68823(12) 0.0352 1.0000 Uani . . . . . .
C30 C 0.3759(2) 0.50550(18) 0.69334(11) 0.0276 1.0000 Uani . . . . . .
C31 C 0.4587(2) 0.67521(16) 0.73142(11) 0.0223 1.0000 Uani . . . . . .
C32 C 0.4791(2) 0.6413(2) 0.78234(12) 0.0307 1.0000 Uani . . . . . .
C33 C 0.5702(2) 0.6455(2) 0.81251(13) 0.0350 1.0000 Uani . . . . . .
C34 C 0.6416(2) 0.68484(19) 0.79301(14) 0.0363 1.0000 Uani . . . . . .
C35 C 0.6222(2) 0.71888(19) 0.74242(15) 0.0369 1.0000 Uani . . . . . .
C36 C 0.5312(2) 0.71333(18) 0.71158(12) 0.0276 1.0000 Uani . . . . . .
C37 C 0.27010(19) 0.72786(17) 0.73279(10) 0.0229 1.0000 Uani . . . . . .
C38 C 0.2156(2) 0.69428(19) 0.76700(11) 0.0266 1.0000 Uani . . . . . .
C39 C 0.1622(2) 0.7438(2) 0.79385(11) 0.0292 1.0000 Uani . . . . . .
C40 C 0.1640(2) 0.82789(19) 0.78849(11) 0.0271 1.0000 Uani . . . . . .
C41 C 0.2201(2) 0.86439(18) 0.75603(11) 0.0244 1.0000 Uani . . . . . .
C42 C 0.27028(19) 0.81243(18) 0.72844(10) 0.0218 1.0000 Uani . . . . . .
C43 C 0.2324(2) 0.95562(18) 0.74889(11) 0.0260 1.0000 Uani . . . . . .
C44 C 0.1550(2) 1.0056(2) 0.76782(12) 0.0327 1.0000 Uani . . . . . .
C45 C 0.3316(2) 0.9810(2) 0.78144(12) 0.0302 1.0000 Uani . . . . . .
C46 C 0.23343(19) 0.96904(17) 0.69004(11) 0.0225 1.0000 Uani . . . . . .
C47 C 0.1900(2) 1.03281(17) 0.65901(12) 0.0249 1.0000 Uani . . . . . .
C48 C 0.1995(2) 1.04078(17) 0.60629(12) 0.0260 1.0000 Uani . . . . . .
C49 C 0.25343(19) 0.98524(17) 0.58400(11) 0.0219 1.0000 Uani . . . . . .
C50 C 0.29661(18) 0.92008(16) 0.61341(10) 0.0188 1.0000 Uani . . . . . .
C51 C 0.28453(18) 0.91317(16) 0.66574(10) 0.0195 1.0000 Uani . . . . . .
C52 C 0.34198(18) 0.86205(16) 0.51500(10) 0.0179 1.0000 Uani . . . . . .
C53 C 0.39013(19) 0.92443(16) 0.49466(11) 0.0203 1.0000 Uani . . . . . .
C54 C 0.37202(19) 0.94038(17) 0.44065(11) 0.0236 1.0000 Uani . . . . . .
C55 C 0.3064(2) 0.8935(2) 0.40663(11) 0.0300 1.0000 Uani . . . . . .
C56 C 0.2590(2) 0.8308(2) 0.42640(12) 0.0356 1.0000 Uani . . . . . .
C57 C 0.2765(2) 0.81489(18) 0.48036(12) 0.0280 1.0000 Uani . . . . . .
C58 C 0.48512(18) 0.86472(16) 0.60990(10) 0.0182 1.0000 Uani . . . . . .
C59 C 0.5153(2) 0.91451(17) 0.65442(11) 0.0217 1.0000 Uani . . . . . .
C60 C 0.6114(2) 0.92710(18) 0.67350(11) 0.0267 1.0000 Uani . . . . . .
C61 C 0.6788(2) 0.89191(19) 0.64908(12) 0.0289 1.0000 Uani . . . . . .
C62 C 0.6504(2) 0.84370(18) 0.60420(12) 0.0262 1.0000 Uani . . . . . .
C63 C 0.55429(19) 0.83066(16) 0.58475(11) 0.0219 1.0000 Uani . . . . . .
C64 C -0.1184(5) 0.9586(8) 0.5632(3) 0.2365 1.0000 Uani . . . . . .
C65 C -0.0829(4) 0.9595(4) 0.6178(4) 0.1332 1.0000 Uani . . . . . .
C66 C -0.0600(5) 0.8557(6) 0.6897(3) 0.1155 1.0000 Uani . . . . . .
C67 C -0.0875(6) 0.7706(6) 0.7044(4) 0.1331 1.0000 Uani . . . . . .
Cu1 Cu 0.30626(3) 0.71433(2) 0.603179(15) 0.0171 1.0000 Uani . . . . . .
P2 P 0.35956(4) 0.83808(4) 0.58584(3) 0.0162 1.0000 Uani . . . . . .
O1 O 0.32531(13) 0.84581(11) 0.69446(7) 0.0204 1.0000 Uani . . . . . .
P1 P 0.33838(5) 0.67167(4) 0.69091(3) 0.0195 1.0000 Uani . . . . . .
N1 N 0.32220(15) 0.60410(13) 0.56573(8) 0.0176 1.0000 Uani . . . . . .
N2 N 0.16444(15) 0.67558(14) 0.57921(9) 0.0198 1.0000 Uani . . . . . .
F2 F -0.35207(12) 0.43015(12) 0.57989(8) 0.0388 1.0000 Uani . . . . . .
F1 F 0.39519(14) 0.10021(10) 0.53826(9) 0.0441 1.0000 Uani . . . . . .
P3 P 0.03416(5) 0.25390(5) 0.58897(3) 0.0299 1.0000 Uani . . . . . .
F3 F 0.13619(14) 0.23672(12) 0.62501(9) 0.0465 1.0000 Uani . . . . . .
F4 F 0.07419(12) 0.33627(11) 0.56740(8) 0.0388 1.0000 Uani . . . . . .
F6 F -0.06767(13) 0.27135(12) 0.55218(9) 0.0485 1.0000 Uani . . . . . .
F8 F 0.06479(14) 0.20406(12) 0.54149(8) 0.0437 1.0000 Uani . . . . . .
F7 F -0.00596(15) 0.17272(13) 0.61088(10) 0.0559 1.0000 Uani . . . . . .
F5 F 0.00368(16) 0.30536(13) 0.63584(9) 0.0522 1.0000 Uani . . . . . .
O2 O -0.1012(3) 0.8715(3) 0.63341(19) 0.0988 1.0000 Uani . . . . . .
H11 H 0.4621 0.6850 0.5611 0.0334 1.0000 Uiso R . . . . .
H12 H 0.5366 0.6190 0.5835 0.0334 1.0000 Uiso R . . . . .
H13 H 0.5021 0.6278 0.5226 0.0334 1.0000 Uiso R . . . . .
H31 H 0.4755 0.4684 0.5465 0.0264 1.0000 Uiso R . . . . .
H61 H 0.4962 0.3463 0.5812 0.0311 1.0000 Uiso R . . . . .
H71 H 0.5205 0.2060 0.5739 0.0370 1.0000 Uiso R . . . . .
H91 H 0.2389 0.1774 0.5128 0.0354 1.0000 Uiso R . . . . .
H101 H 0.2161 0.3181 0.5194 0.0289 1.0000 Uiso R . . . . .
H111 H 0.2006 0.4360 0.5594 0.0224 1.0000 Uiso R . . . . .
H141 H 0.0700 0.4956 0.5615 0.0234 1.0000 Uiso R . . . . .
H171 H -0.0569 0.4374 0.5580 0.0309 1.0000 Uiso R . . . . .
H181 H -0.1990 0.3686 0.5616 0.0342 1.0000 Uiso R . . . . .
H201 H -0.3174 0.5803 0.5962 0.0372 1.0000 Uiso R . . . . .
H211 H -0.1753 0.6488 0.5927 0.0327 1.0000 Uiso R . . . . .
H221 H -0.0581 0.7096 0.5794 0.0329 1.0000 Uiso R . . . . .
H241 H 0.1567 0.8233 0.5884 0.0512 1.0000 Uiso R . . . . .
H242 H 0.0722 0.8244 0.6182 0.0512 1.0000 Uiso R . . . . .
H243 H 0.0532 0.8322 0.5568 0.0512 1.0000 Uiso R . . . . .
H261 H 0.1631 0.5783 0.6898 0.0366 1.0000 Uiso R . . . . .
H271 H 0.1247 0.4398 0.6828 0.0466 1.0000 Uiso R . . . . .
H281 H 0.2420 0.3434 0.6810 0.0484 1.0000 Uiso R . . . . .
H291 H 0.4000 0.3838 0.6873 0.0447 1.0000 Uiso R . . . . .
H301 H 0.4403 0.5221 0.6959 0.0345 1.0000 Uiso R . . . . .
H321 H 0.4297 0.6156 0.7962 0.0375 1.0000 Uiso R . . . . .
H331 H 0.5840 0.6209 0.8467 0.0428 1.0000 Uiso R . . . . .
H341 H 0.7037 0.6891 0.8142 0.0451 1.0000 Uiso R . . . . .
H351 H 0.6711 0.7458 0.7288 0.0452 1.0000 Uiso R . . . . .
H361 H 0.5181 0.7355 0.6767 0.0351 1.0000 Uiso R . . . . .
H381 H 0.2150 0.6370 0.7718 0.0331 1.0000 Uiso R . . . . .
H391 H 0.1238 0.7200 0.8161 0.0361 1.0000 Uiso R . . . . .
H401 H 0.1272 0.8610 0.8072 0.0333 1.0000 Uiso R . . . . .
H441 H 0.1658 1.0618 0.7626 0.0406 1.0000 Uiso R . . . . .
H442 H 0.1571 0.9956 0.8045 0.0406 1.0000 Uiso R . . . . .
H443 H 0.0942 0.9907 0.7481 0.0406 1.0000 Uiso R . . . . .
H451 H 0.3406 1.0377 0.7775 0.0375 1.0000 Uiso R . . . . .
H452 H 0.3350 0.9687 0.8180 0.0375 1.0000 Uiso R . . . . .
H453 H 0.3798 0.9519 0.7686 0.0375 1.0000 Uiso R . . . . .
H471 H 0.1532 1.0713 0.6740 0.0307 1.0000 Uiso R . . . . .
H481 H 0.1690 1.0845 0.5854 0.0330 1.0000 Uiso R . . . . .
H491 H 0.2610 0.9920 0.5483 0.0266 1.0000 Uiso R . . . . .
H531 H 0.4356 0.9561 0.5181 0.0252 1.0000 Uiso R . . . . .
H541 H 0.4049 0.9831 0.4270 0.0294 1.0000 Uiso R . . . . .
H551 H 0.2939 0.9045 0.3696 0.0362 1.0000 Uiso R . . . . .
H561 H 0.2140 0.7988 0.4030 0.0441 1.0000 Uiso R . . . . .
H571 H 0.2443 0.7716 0.4939 0.0349 1.0000 Uiso R . . . . .
H591 H 0.4694 0.9395 0.6715 0.0271 1.0000 Uiso R . . . . .
H601 H 0.6312 0.9607 0.7038 0.0331 1.0000 Uiso R . . . . .
H611 H 0.7446 0.9005 0.6629 0.0343 1.0000 Uiso R . . . . .
H621 H 0.6966 0.8195 0.5870 0.0322 1.0000 Uiso R . . . . .
H631 H 0.5348 0.7982 0.5539 0.0264 1.0000 Uiso R . . . . .
H641 H -0.1068 1.0128 0.5533 0.1832 1.0000 Uiso R . . . . .
H642 H -0.1848 0.9475 0.5543 0.1832 1.0000 Uiso R . . . . .
H643 H -0.0850 0.9218 0.5448 0.1832 1.0000 Uiso R . . . . .
H651 H -0.1163 0.9964 0.6361 0.1712 1.0000 Uiso R . . . . .
H652 H -0.0166 0.9708 0.6266 0.1712 1.0000 Uiso R . . . . .
H661 H -0.0838 0.8937 0.7118 0.1576 1.0000 Uiso R . . . . .
H662 H 0.0075 0.8589 0.6958 0.1576 1.0000 Uiso R . . . . .
H671 H -0.0626 0.7577 0.7406 0.1599 1.0000 Uiso R . . . . .
H672 H -0.1550 0.7677 0.6980 0.1599 1.0000 Uiso R . . . . .
H673 H -0.0638 0.7329 0.6821 0.1599 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.062913(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.498(4) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.386(4) yes
C2 . N1 . 1.345(3) yes
C3 . C4 . 1.387(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.486(4) yes
C4 . C11 . 1.398(4) yes
C5 . C6 . 1.394(4) yes
C5 . C10 . 1.397(4) yes
C6 . C7 . 1.383(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.376(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.380(4) yes
C8 . F1 . 1.354(3) yes
C9 . C10 . 1.386(4) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C11 . C12 . 1.388(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.485(4) yes
C12 . N1 . 1.354(3) yes
C13 . C14 . 1.395(4) yes
C13 . N2 . 1.345(3) yes
C14 . C15 . 1.391(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.496(4) yes
C15 . C22 . 1.391(4) yes
C16 . C17 . 1.392(4) yes
C16 . C21 . 1.400(4) yes
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.371(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.370(5) yes
C19 . F2 . 1.360(3) yes
C20 . C21 . 1.384(4) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.388(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.494(4) yes
C23 . N2 . 1.346(4) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . C26 . 1.395(4) yes
C25 . C30 . 1.393(4) yes
C25 . P1 . 1.835(3) yes
C26 . C27 . 1.391(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.371(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.382(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.393(4) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.397(4) yes
C31 . C36 . 1.390(4) yes
C31 . P1 . 1.830(3) yes
C32 . C33 . 1.383(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.381(5) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.390(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.389(4) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.395(4) yes
C37 . C42 . 1.395(4) yes
C37 . P1 . 1.835(3) yes
C38 . C39 . 1.388(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.389(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.399(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.393(4) yes
C41 . C43 . 1.525(4) yes
C42 . O1 . 1.395(3) yes
C43 . C44 . 1.531(4) yes
C43 . C45 . 1.557(4) yes
C43 . C46 . 1.528(4) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . C47 . 1.388(4) yes
C46 . C51 . 1.394(4) yes
C47 . C48 . 1.391(4) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.388(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.385(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.390(4) yes
C50 . P2 . 1.837(3) yes
C51 . O1 . 1.394(3) yes
C52 . C53 . 1.392(4) yes
C52 . C57 . 1.394(4) yes
C52 . P2 . 1.828(3) yes
C53 . C54 . 1.384(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.385(4) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.383(4) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.382(4) yes
C56 . H561 . 0.950 no
C57 . H571 . 0.950 no
C58 . C59 . 1.403(4) yes
C58 . C63 . 1.399(4) yes
C58 . P2 . 1.835(3) yes
C59 . C60 . 1.383(4) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.375(4) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.392(4) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.385(4) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C65 . 1.394(11) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . O2 . 1.537(7) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . C67 . 1.521(11) yes
C66 . O2 . 1.471(7) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
Cu1 . P2 . 2.2470(8) yes
Cu1 . P1 . 2.3159(8) yes
Cu1 . N1 . 2.084(2) yes
Cu1 . N2 . 2.102(2) yes
P3 . F3 . 1.594(2) yes
P3 . F4 . 1.6096(19) yes
P3 . F6 . 1.600(2) yes
P3 . F8 . 1.598(2) yes
P3 . F7 . 1.597(2) yes
P3 . F5 . 1.598(2) 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 . H11 . 109.5 no
C2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.4 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . C3 . 122.2(2) yes
C1 . C2 . N1 . 116.0(2) yes
C3 . C2 . N1 . 121.8(2) yes
C2 . C3 . C4 . 120.6(2) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 121.0(2) yes
C3 . C4 . C11 . 117.4(2) yes
C5 . C4 . C11 . 121.6(2) yes
C4 . C5 . C6 . 120.3(2) yes
C4 . C5 . C10 . 121.3(2) yes
C6 . C5 . C10 . 118.4(3) yes
C5 . C6 . C7 . 121.6(3) yes
C5 . C6 . H61 . 118.8 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 117.9(3) yes
C6 . C7 . H71 . 121.3 no
C8 . C7 . H71 . 120.8 no
C7 . C8 . C9 . 122.9(3) yes
C7 . C8 . F1 . 118.5(3) yes
C9 . C8 . F1 . 118.6(3) yes
C8 . C9 . C10 . 118.3(3) yes
C8 . C9 . H91 . 120.8 no
C10 . C9 . H91 . 120.9 no
C5 . C10 . C9 . 120.9(3) yes
C5 . C10 . H101 . 119.3 no
C9 . C10 . H101 . 119.8 no
C4 . C11 . C12 . 119.3(2) yes
C4 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 120.4 no
C11 . C12 . C13 . 123.1(2) yes
C11 . C12 . N1 . 122.5(2) yes
C13 . C12 . N1 . 114.5(2) yes
C12 . C13 . C14 . 122.1(2) yes
C12 . C13 . N2 . 115.4(2) yes
C14 . C13 . N2 . 122.5(2) yes
C13 . C14 . C15 . 120.0(3) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 121.6(3) yes
C14 . C15 . C22 . 116.4(2) yes
C16 . C15 . C22 . 122.0(2) yes
C15 . C16 . C17 . 121.4(2) yes
C15 . C16 . C21 . 120.6(3) yes
C17 . C16 . C21 . 118.0(3) yes
C16 . C17 . C18 . 121.6(3) yes
C16 . C17 . H171 . 119.1 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 118.0(3) yes
C17 . C18 . H181 . 121.0 no
C19 . C18 . H181 . 121.1 no
C18 . C19 . C20 . 122.9(3) yes
C18 . C19 . F2 . 118.4(3) yes
C20 . C19 . F2 . 118.7(3) yes
C19 . C20 . C21 . 118.5(3) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 120.7 no
C16 . C21 . C20 . 121.0(3) yes
C16 . C21 . H211 . 119.3 no
C20 . C21 . H211 . 119.7 no
C15 . C22 . C23 . 121.1(3) yes
C15 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 121.1(3) yes
C22 . C23 . N2 . 121.7(3) yes
C24 . C23 . N2 . 117.2(2) yes
C23 . C24 . H241 . 109.5 no
C23 . C24 . H242 . 109.8 no
H241 . C24 . H242 . 109.5 no
C23 . C24 . H243 . 109.1 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C26 . C25 . C30 . 118.6(3) yes
C26 . C25 . P1 . 122.0(2) yes
C30 . C25 . P1 . 118.4(2) yes
C25 . C26 . C27 . 120.2(3) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 120.7(3) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 119.9(3) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 120.1(3) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 120.0 no
C25 . C30 . C29 . 120.5(3) yes
C25 . C30 . H301 . 119.2 no
C29 . C30 . H301 . 120.2 no
C32 . C31 . C36 . 119.1(3) yes
C32 . C31 . P1 . 121.4(2) yes
C36 . C31 . P1 . 119.5(2) yes
C31 . C32 . C33 . 120.4(3) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 120.2(3) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.0(3) yes
C34 . C35 . H351 . 120.2 no
C36 . C35 . H351 . 119.9 no
C31 . C36 . C35 . 120.3(3) yes
C31 . C36 . H361 . 119.6 no
C35 . C36 . H361 . 120.1 no
C38 . C37 . C42 . 117.0(3) yes
C38 . C37 . P1 . 126.5(2) yes
C42 . C37 . P1 . 116.4(2) yes
C37 . C38 . C39 . 120.5(3) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 120.8(3) yes
C38 . C39 . H391 . 119.7 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 120.6(3) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . C42 . 116.8(3) yes
C40 . C41 . C43 . 125.8(3) yes
C42 . C41 . C43 . 117.4(3) yes
C37 . C42 . C41 . 124.1(3) yes
C37 . C42 . O1 . 116.9(2) yes
C41 . C42 . O1 . 119.0(3) yes
C41 . C43 . C44 . 112.5(2) yes
C41 . C43 . C45 . 108.2(2) yes
C44 . C43 . C45 . 109.0(2) yes
C41 . C43 . C46 . 106.5(2) yes
C44 . C43 . C46 . 112.5(2) yes
C45 . C43 . C46 . 107.9(2) yes
C43 . C44 . H441 . 109.2 no
C43 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.5 no
C43 . C45 . H452 . 109.8 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . C47 . 125.9(3) yes
C43 . C46 . C51 . 116.9(2) yes
C47 . C46 . C51 . 117.2(3) yes
C46 . C47 . C48 . 120.7(3) yes
C46 . C47 . H471 . 119.5 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 120.4(3) yes
C47 . C48 . H481 . 119.9 no
C49 . C48 . H481 . 119.8 no
C48 . C49 . C50 . 120.6(3) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.6 no
C49 . C50 . C51 . 117.6(2) yes
C49 . C50 . P2 . 123.9(2) yes
C51 . C50 . P2 . 118.3(2) yes
C46 . C51 . C50 . 123.5(3) yes
C46 . C51 . O1 . 119.3(2) yes
C50 . C51 . O1 . 117.2(2) yes
C53 . C52 . C57 . 119.4(2) yes
C53 . C52 . P2 . 123.3(2) yes
C57 . C52 . P2 . 117.3(2) yes
C52 . C53 . C54 . 120.3(2) yes
C52 . C53 . H531 . 119.6 no
C54 . C53 . H531 . 120.1 no
C53 . C54 . C55 . 119.8(3) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 120.3(3) yes
C54 . C55 . H551 . 119.9 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C57 . 120.1(3) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 119.8 no
C52 . C57 . C56 . 120.1(3) yes
C52 . C57 . H571 . 119.8 no
C56 . C57 . H571 . 120.1 no
C59 . C58 . C63 . 118.4(2) yes
C59 . C58 . P2 . 122.6(2) yes
C63 . C58 . P2 . 118.9(2) yes
C58 . C59 . C60 . 120.2(3) yes
C58 . C59 . H591 . 119.8 no
C60 . C59 . H591 . 120.0 no
C59 . C60 . C61 . 120.9(3) yes
C59 . C60 . H601 . 119.6 no
C61 . C60 . H601 . 119.5 no
C60 . C61 . C62 . 119.9(3) yes
C60 . C61 . H611 . 120.0 no
C62 . C61 . H611 . 120.1 no
C61 . C62 . C63 . 119.7(3) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 120.0 no
C58 . C63 . C62 . 120.9(3) yes
C58 . C63 . H631 . 119.3 no
C62 . C63 . H631 . 119.8 no
C65 . C64 . H641 . 102.1 no
C65 . C64 . H642 . 113.4 no
H641 . C64 . H642 . 109.5 no
C65 . C64 . H643 . 112.6 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C64 . C65 . O2 . 101.7(9) yes
C64 . C65 . H651 . 112.4 no
O2 . C65 . H651 . 110.3 no
C64 . C65 . H652 . 113.2 no
O2 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.5 no
C67 . C66 . O2 . 109.5(6) yes
C67 . C66 . H661 . 108.5 no
O2 . C66 . H661 . 110.3 no
C67 . C66 . H662 . 108.3 no
O2 . C66 . H662 . 110.7 no
H661 . C66 . H662 . 109.5 no
C66 . C67 . H671 . 112.4 no
C66 . C67 . H672 . 107.8 no
H671 . C67 . H672 . 109.5 no
C66 . C67 . H673 . 108.1 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
P2 . Cu1 . P1 . 117.09(3) yes
P2 . Cu1 . N1 . 128.64(6) yes
P1 . Cu1 . N1 . 99.52(6) yes
P2 . Cu1 . N2 . 124.20(6) yes
P1 . Cu1 . N2 . 100.98(7) yes
N1 . Cu1 . N2 . 77.73(9) yes
C50 . P2 . C58 . 102.50(12) yes
C50 . P2 . C52 . 103.95(12) yes
C58 . P2 . C52 . 102.68(12) yes
C50 . P2 . Cu1 . 112.19(9) yes
C58 . P2 . Cu1 . 119.81(9) yes
C52 . P2 . Cu1 . 113.91(9) yes
C42 . O1 . C51 . 114.4(2) yes
C25 . P1 . C37 . 106.54(13) yes
C25 . P1 . C31 . 102.58(13) yes
C37 . P1 . C31 . 101.57(12) yes
C25 . P1 . Cu1 . 109.94(9) yes
C37 . P1 . Cu1 . 112.85(9) yes
C31 . P1 . Cu1 . 121.94(10) yes
C12 . N1 . C2 . 118.3(2) yes
C12 . N1 . Cu1 . 112.59(17) yes
C2 . N1 . Cu1 . 125.93(18) yes
C23 . N2 . C13 . 118.1(2) yes
C23 . N2 . Cu1 . 128.11(19) yes
C13 . N2 . Cu1 . 112.58(17) yes
F3 . P3 . F4 . 90.08(11) yes
F3 . P3 . F6 . 179.30(13) yes
F4 . P3 . F6 . 89.46(11) yes
F3 . P3 . F8 . 89.72(11) yes
F4 . P3 . F8 . 90.06(11) yes
F6 . P3 . F8 . 89.76(12) yes
F3 . P3 . F7 . 89.96(12) yes
F4 . P3 . F7 . 179.36(13) yes
F6 . P3 . F7 . 90.52(12) yes
F8 . P3 . F7 . 90.57(12) yes
F3 . P3 . F5 . 90.60(12) yes
F4 . P3 . F5 . 88.87(11) yes
F6 . P3 . F5 . 89.91(12) yes
F8 . P3 . F5 . 178.88(12) yes
F7 . P3 . F5 . 90.50(13) yes
C65 . O2 . C66 . 111.4(6) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 10 23 x .
0 10 21 x .
2 1 25 x .
-4 8 22 x .
0 9 26 x .
2 12 23 x .
1 10 21 x .
2 14 2 x .
8 14 12 x .
-2 3 3 x .
-1 10 25 x .
0 7 22 x .
0 11 11 x .
0 16 5 x .
1 1 26 x .
-8 11 4 x .
-3 6 19 x .
2 5 21 x .
3 1 21 x .
1 17 12 x .
1 6 28 x .
-2 5 23 x .
4 6 24 x .
2 2 20 x .
0 10 23 x .
-2 16 4 x .
1 7 20 x .
1 13 12 x .
4 6 20 x .
6 3 25 x .
-4 9 22 x .
5 1 24 x .
3 3 28 x .
2 1 26 x .
1 10 14 x .
2 14 20 x .
1 7 24 x .
9 13 9 x .
-4 7 19 x .
4 15 11 x .
0 10 22 x .
2 3 21 x .
2 1 20 x .
6 15 11 x .
-4 14 11 x .
-3 13 17 x .
3 14 18 x .
-1 3 20 x .
6 18 4 x .
-3 10 23 x .
0 14 21 x .
-3 10 19 x .
-1 8 23 x .
1 18 10 x .
-4 15 11 x .
-3 7 24 x .
-3 4 23 x .
-2 9 20 x .
-4 12 14 x .
0 3 28 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_BRF34-2_123K
_database_code_depnum_ccdc_archive 'CCDC 1486910'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-11-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'brf342_123k_0m in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;
#end of refcif 
_cell_length_a                   24.1972(18)
_cell_length_b                   16.3688(12)
_cell_length_c                   23.0149(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.421(4)
_cell_angle_gamma                90
_cell_volume                     8648.6(12)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 = C126 H100 Cu2 F16 N8 P6 
# Dc =      1.80 Fooo =   4816.00 Mu =     25.42 M =   2343.14
# Found Formula = C96 H72 Cu2 F20 N8 P2 
# Dc =      1.46 FOOO =   3888.00 Mu =     17.91 M =   1906.68

_chemical_formula_sum            'C48 H36 Cu F10 N4 P'
_chemical_formula_moiety         'C48 H36 Cu F4 N4, F6 P'
_chemical_formula_weight         953.33


_cell_measurement_reflns_used    8133
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.040

_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    1.791

# Sheldrick geometric approximatio 0.93 0.95 
_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  0.95
_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            30204
_reflns_number_total             7813
_diffrn_reflns_av_R_equivalents  0.043
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7813 
# Theoretical number of reflections is about 16483 


_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         70.252
_diffrn_measured_fraction_theta_max 0.947

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -29
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   3.50
_oxford_diffrn_Wilson_scale      1359.82

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

_refine_diff_density_min         -0.74
_refine_diff_density_max         1.15


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7791
_refine_ls_number_restraints     0
_refine_ls_number_parameters     580
_oxford_refine_ls_R_factor_ref   0.0791
_refine_ls_wR_factor_ref         0.1398
_refine_ls_goodness_of_fit_ref   1.0319
_refine_ls_shift/su_max          0.0009887
_refine_ls_shift/su_mean         0.0000546


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7791
_refine_ls_R_factor_all          0.0791
_refine_ls_wR_factor_all         0.1398

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6016
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_gt          0.1303

# 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: 
 2.61 3.44 0.904 
;

# 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 0.62381(15) 0.8604(3) 0.7420(2) 0.0717 1.0000 Uani . . . . . .
C2 C 0.68485(13) 0.83523(19) 0.74466(16) 0.0502 1.0000 Uani . . . . . .
C3 C 0.73339(14) 0.86188(19) 0.79060(16) 0.0511 1.0000 Uani . . . . . .
C4 C 0.78852(13) 0.83526(16) 0.79321(14) 0.0418 1.0000 Uani . . . . . .
C5 C 0.84223(14) 0.86218(16) 0.84211(14) 0.0446 1.0000 Uani . . . . . .
C6 C 0.8392(2) 0.9032(3) 0.89459(19) 0.0773 1.0000 Uani . . . . . .
C7 C 0.8912(2) 0.9262(3) 0.9400(2) 0.0911 1.0000 Uani . . . . . .
C8 C 0.94305(18) 0.9066(2) 0.93324(17) 0.0663 1.0000 Uani . . . . . .
C9 C 0.94750(16) 0.8646(3) 0.88454(16) 0.0658 1.0000 Uani . . . . . .
C10 C 0.89679(15) 0.8433(3) 0.83924(16) 0.0662 1.0000 Uani . . . . . .
C11 C 0.79167(11) 0.78075(15) 0.74802(12) 0.0355 1.0000 Uani . . . . . .
C12 C 0.74187(12) 0.75648(15) 0.70204(14) 0.0367 1.0000 Uani . . . . . .
C13 C 0.74319(11) 0.69863(16) 0.65307(13) 0.0360 1.0000 Uani . . . . . .
C14 C 0.79141(11) 0.65266(16) 0.65441(13) 0.0389 1.0000 Uani . . . . . .
C15 C 0.78906(12) 0.59648(18) 0.60874(13) 0.0411 1.0000 Uani . . . . . .
C16 C 0.83887(12) 0.54056(18) 0.61310(14) 0.0427 1.0000 Uani . . . . . .
C17 C 0.89575(12) 0.56137(19) 0.64841(16) 0.0503 1.0000 Uani . . . . . .
C18 C 0.94135(13) 0.5066(2) 0.65618(17) 0.0576 1.0000 Uani . . . . . .
C19 C 0.93033(14) 0.4328(2) 0.62760(18) 0.0602 1.0000 Uani . . . . . .
C20 C 0.87592(14) 0.4111(2) 0.59158(16) 0.0559 1.0000 Uani . . . . . .
C21 C 0.82974(13) 0.46451(19) 0.58450(15) 0.0488 1.0000 Uani . . . . . .
C22 C 0.73766(12) 0.59268(19) 0.55996(13) 0.0436 1.0000 Uani . . . . . .
C23 C 0.69019(12) 0.64102(19) 0.56001(14) 0.0449 1.0000 Uani . . . . . .
C24 C 0.63382(14) 0.6385(3) 0.50826(16) 0.0647 1.0000 Uani . . . . . .
C25 C 0.62388(13) 0.5849(2) 0.71420(17) 0.0593 1.0000 Uani . . . . . .
C26 C 0.56447(12) 0.60553(18) 0.67224(14) 0.0442 1.0000 Uani . . . . . .
C27 C 0.51572(12) 0.56050(17) 0.67238(14) 0.0445 1.0000 Uani . . . . . .
C28 C 0.46074(11) 0.57941(17) 0.63263(14) 0.0408 1.0000 Uani . . . . . .
C29 C 0.40834(12) 0.52962(17) 0.63035(13) 0.0400 1.0000 Uani . . . . . .
C30 C 0.41454(13) 0.45079(17) 0.65420(14) 0.0432 1.0000 Uani . . . . . .
C31 C 0.36641(13) 0.40272(18) 0.65145(15) 0.0491 1.0000 Uani . . . . . .
C32 C 0.31223(13) 0.43468(19) 0.62349(15) 0.0477 1.0000 Uani . . . . . .
C33 C 0.30375(12) 0.51107(18) 0.59944(14) 0.0446 1.0000 Uani . . . . . .
C34 C 0.35185(12) 0.55949(17) 0.60301(14) 0.0443 1.0000 Uani . . . . . .
C35 C 0.45710(11) 0.64632(16) 0.59367(13) 0.0400 1.0000 Uani . . . . . .
C36 C 0.50676(11) 0.68877(16) 0.59467(14) 0.0402 1.0000 Uani . . . . . .
C37 C 0.50634(11) 0.75831(15) 0.55259(14) 0.0372 1.0000 Uani . . . . . .
C38 C 0.45768(11) 0.77960(16) 0.50417(13) 0.0381 1.0000 Uani . . . . . .
C39 C 0.46045(12) 0.84500(16) 0.46591(14) 0.0419 1.0000 Uani . . . . . .
C40 C 0.40911(13) 0.86768(16) 0.41201(14) 0.0427 1.0000 Uani . . . . . .
C41 C 0.35317(13) 0.85015(19) 0.41085(14) 0.0474 1.0000 Uani . . . . . .
C42 C 0.30542(14) 0.87215(19) 0.36120(14) 0.0478 1.0000 Uani . . . . . .
C43 C 0.31482(15) 0.9132(2) 0.31419(15) 0.0547 1.0000 Uani . . . . . .
C44 C 0.37015(19) 0.9276(3) 0.31125(18) 0.0732 1.0000 Uani . . . . . .
C45 C 0.41722(16) 0.9039(2) 0.36053(17) 0.0629 1.0000 Uani . . . . . .
C46 C 0.51278(13) 0.88646(18) 0.47984(15) 0.0491 1.0000 Uani . . . . . .
C47 C 0.56043(12) 0.86240(18) 0.52836(15) 0.0472 1.0000 Uani . . . . . .
C48 C 0.61772(14) 0.9062(2) 0.54321(19) 0.0651 1.0000 Uani . . . . . .
Cu1 Cu 0.624340(18) 0.74428(3) 0.62720(2) 0.0455 1.0000 Uani . . . . . .
N2 N 0.69249(9) 0.69165(14) 0.60665(11) 0.0392 1.0000 Uani . . . . . .
F2 F 0.97551(9) 0.38017(14) 0.63597(12) 0.0848 1.0000 Uani . . . . . .
N1 N 0.68847(9) 0.78419(14) 0.70010(11) 0.0416 1.0000 Uani . . . . . .
F1 F 0.99334(11) 0.92603(15) 0.97853(11) 0.0924 1.0000 Uani . . . . . .
N3 N 0.55987(9) 0.66899(14) 0.63322(12) 0.0419 1.0000 Uani . . . . . .
N4 N 0.55777(10) 0.79897(14) 0.56471(12) 0.0437 1.0000 Uani . . . . . .
F4 F 0.26830(10) 0.93636(13) 0.26624(9) 0.0723 1.0000 Uani . . . . . .
F3 F 0.26480(8) 0.38813(12) 0.61917(10) 0.0645 1.0000 Uani . . . . . .
P2 P 0.2500 0.7500 0.5000 0.0344 1.0000 Uani S . . . . .
F9 F 0.23963(7) 0.72558(11) 0.43043(8) 0.0504 1.0000 Uani . . . . . .
F11 F 0.31892(6) 0.73401(9) 0.51526(8) 0.0445 1.0000 Uani . . . . . .
F10 F 0.24102(6) 0.65709(9) 0.51630(8) 0.0439 1.0000 Uani . . . . . .
P1 P 0.5000 1.23450(6) 0.7500 0.0394 1.0000 Uani S T . . . .
F8 F 0.49119(8) 1.23331(13) 0.67867(9) 0.0626 1.0000 Uani . . . . . .
F6 F 0.56966(7) 1.23386(11) 0.76512(8) 0.0539 1.0000 Uani . . . . . .
F5 F 0.5000 1.33078(15) 0.7500 0.0819 1.0000 Uani S T . . . .
F7 F 0.5000 1.13756(14) 0.7500 0.0580 1.0000 Uani S T . . . .
H11 H 0.6036 0.8788 0.7000 0.1115 1.0000 Uiso R . . . . .
H12 H 0.6240 0.9037 0.7713 0.1120 1.0000 Uiso R . . . . .
H13 H 0.6034 0.8135 0.7509 0.1124 1.0000 Uiso R . . . . .
H31 H 0.7286 0.8982 0.8201 0.0611 1.0000 Uiso R . . . . .
H61 H 0.8014 0.9134 0.8978 0.0931 1.0000 Uiso R . . . . .
H71 H 0.8898 0.9548 0.9733 0.1085 1.0000 Uiso R . . . . .
H91 H 0.9852 0.8503 0.8831 0.0799 1.0000 Uiso R . . . . .
H101 H 0.9000 0.8146 0.8061 0.0795 1.0000 Uiso R . . . . .
H111 H 0.8275 0.7602 0.7483 0.0451 1.0000 Uiso R . . . . .
H141 H 0.8260 0.6599 0.6884 0.0485 1.0000 Uiso R . . . . .
H171 H 0.9030 0.6136 0.6667 0.0596 1.0000 Uiso R . . . . .
H181 H 0.9799 0.5219 0.6801 0.0696 1.0000 Uiso R . . . . .
H201 H 0.8698 0.3600 0.5720 0.0676 1.0000 Uiso R . . . . .
H211 H 0.7913 0.4490 0.5602 0.0581 1.0000 Uiso R . . . . .
H221 H 0.7350 0.5568 0.5277 0.0523 1.0000 Uiso R . . . . .
H241 H 0.6037 0.6269 0.5255 0.1006 1.0000 Uiso R . . . . .
H242 H 0.6265 0.6904 0.4876 0.1001 1.0000 Uiso R . . . . .
H243 H 0.6361 0.5954 0.4811 0.1003 1.0000 Uiso R . . . . .
H251 H 0.6396 0.6334 0.7384 0.0914 1.0000 Uiso R . . . . .
H252 H 0.6193 0.5409 0.7399 0.0911 1.0000 Uiso R . . . . .
H253 H 0.6480 0.5675 0.6908 0.0920 1.0000 Uiso R . . . . .
H271 H 0.5196 0.5172 0.7004 0.0540 1.0000 Uiso R . . . . .
H301 H 0.4517 0.4294 0.6737 0.0512 1.0000 Uiso R . . . . .
H311 H 0.3711 0.3502 0.6679 0.0588 1.0000 Uiso R . . . . .
H331 H 0.2656 0.5315 0.5800 0.0541 1.0000 Uiso R . . . . .
H341 H 0.3463 0.6118 0.5861 0.0539 1.0000 Uiso R . . . . .
H351 H 0.4204 0.6613 0.5667 0.0487 1.0000 Uiso R . . . . .
H381 H 0.4229 0.7516 0.4964 0.0452 1.0000 Uiso R . . . . .
H411 H 0.3466 0.8235 0.4448 0.0573 1.0000 Uiso R . . . . .
H421 H 0.2684 0.8577 0.3613 0.0584 1.0000 Uiso R . . . . .
H441 H 0.3735 0.9523 0.2760 0.0883 1.0000 Uiso R . . . . .
H451 H 0.4552 0.9109 0.3585 0.0751 1.0000 Uiso R . . . . .
H461 H 0.5160 0.9318 0.4569 0.0604 1.0000 Uiso R . . . . .
H481 H 0.6300 0.9223 0.5859 0.0999 1.0000 Uiso R . . . . .
H482 H 0.6149 0.9531 0.5174 0.0991 1.0000 Uiso R . . . . .
H483 H 0.6456 0.8698 0.5345 0.0987 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.032286(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 . 1.516(4) yes
C1 . H11 . 0.984 no
C1 . H12 . 0.976 no
C1 . H13 . 0.970 no
C2 . C3 . 1.379(5) yes
C2 . N1 . 1.347(4) yes
C3 . C4 . 1.386(4) yes
C3 . H31 . 0.937 no
C4 . C5 . 1.492(4) yes
C4 . C11 . 1.391(4) yes
C5 . C6 . 1.404(5) yes
C5 . C10 . 1.377(5) yes
C6 . C7 . 1.410(6) yes
C6 . H61 . 0.956 no
C7 . C8 . 1.351(6) yes
C7 . H71 . 0.907 no
C8 . C9 . 1.348(5) yes
C8 . F1 . 1.366(4) yes
C9 . C10 . 1.380(5) yes
C9 . H91 . 0.953 no
C10 . H101 . 0.920 no
C11 . C12 . 1.387(4) yes
C11 . H111 . 0.928 no
C12 . C13 . 1.480(4) yes
C12 . N1 . 1.357(3) yes
C13 . C14 . 1.380(4) yes
C13 . N2 . 1.353(4) yes
C14 . C15 . 1.384(4) yes
C14 . H141 . 0.954 no
C15 . C16 . 1.491(4) yes
C15 . C22 . 1.389(4) yes
C16 . C17 . 1.401(4) yes
C16 . C21 . 1.393(4) yes
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.944 no
C18 . C19 . 1.361(5) yes
C18 . H181 . 0.954 no
C19 . C20 . 1.363(5) yes
C19 . F2 . 1.357(4) yes
C20 . C21 . 1.387(4) yes
C20 . H201 . 0.940 no
C21 . H211 . 0.956 no
C22 . C23 . 1.395(4) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.501(4) yes
C23 . N2 . 1.343(4) yes
C24 . H241 . 0.952 no
C24 . H242 . 0.962 no
C24 . H243 . 0.956 no
C25 . C26 . 1.495(4) yes
C25 . H251 . 0.976 no
C25 . H252 . 0.961 no
C25 . H253 . 0.954 no
C26 . C27 . 1.392(4) yes
C26 . N3 . 1.355(4) yes
C27 . C28 . 1.391(4) yes
C27 . H271 . 0.943 no
C28 . C29 . 1.494(4) yes
C28 . C35 . 1.400(4) yes
C29 . C30 . 1.392(4) yes
C29 . C34 . 1.400(4) yes
C30 . C31 . 1.390(4) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.369(4) yes
C31 . H311 . 0.932 no
C32 . C33 . 1.357(4) yes
C32 . F3 . 1.355(3) yes
C33 . C34 . 1.389(4) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.933 no
C35 . C36 . 1.382(4) yes
C35 . H351 . 0.941 no
C36 . C37 . 1.492(4) yes
C36 . N3 . 1.350(4) yes
C37 . C38 . 1.386(4) yes
C37 . N4 . 1.360(3) yes
C38 . C39 . 1.401(4) yes
C38 . H381 . 0.925 no
C39 . C40 . 1.499(4) yes
C39 . C46 . 1.382(4) yes
C40 . C41 . 1.376(4) yes
C40 . C45 . 1.393(4) yes
C41 . C42 . 1.391(4) yes
C41 . H411 . 0.952 no
C42 . C43 . 1.352(5) yes
C42 . H421 . 0.927 no
C43 . C44 . 1.382(5) yes
C43 . F4 . 1.358(4) yes
C44 . C45 . 1.385(5) yes
C44 . H441 . 0.932 no
C45 . H451 . 0.942 no
C46 . C47 . 1.385(4) yes
C46 . H461 . 0.928 no
C47 . C48 . 1.501(4) yes
C47 . N4 . 1.348(4) yes
C48 . H481 . 0.970 no
C48 . H482 . 0.959 no
C48 . H483 . 0.967 no
Cu1 . N2 . 2.044(2) yes
Cu1 . N1 . 2.001(2) yes
Cu1 . N3 . 2.027(2) yes
Cu1 . N4 . 2.000(2) yes
P2 . F11 4_566 1.6133(15) yes
P2 . F10 4_566 1.5976(15) yes
P2 . F9 4_566 1.5915(17) yes
P2 . F9 . 1.5915(17) yes
P2 . F11 . 1.6133(15) yes
P2 . F10 . 1.5976(15) yes
P1 . F6 5_656 1.6099(16) yes
P1 . F8 5_656 1.5874(19) yes
P1 . F8 . 1.5874(19) yes
P1 . F6 . 1.6099(16) yes
P1 . F5 . 1.576(3) yes
P1 . F7 . 1.587(2) 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 . H11 . 107.3 no
C2 . C1 . H12 . 112.2 no
H11 . C1 . H12 . 110.4 no
C2 . C1 . H13 . 109.3 no
H11 . C1 . H13 . 108.8 no
H12 . C1 . H13 . 108.8 no
C1 . C2 . C3 . 121.8(3) yes
C1 . C2 . N1 . 115.8(3) yes
C3 . C2 . N1 . 122.4(3) yes
C2 . C3 . C4 . 120.5(3) yes
C2 . C3 . H31 . 119.0 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 122.5(3) yes
C3 . C4 . C11 . 116.7(3) yes
C5 . C4 . C11 . 120.9(3) yes
C4 . C5 . C6 . 121.4(3) yes
C4 . C5 . C10 . 121.2(3) yes
C6 . C5 . C10 . 117.3(3) yes
C5 . C6 . C7 . 119.3(4) yes
C5 . C6 . H61 . 117.5 no
C7 . C6 . H61 . 123.1 no
C6 . C7 . C8 . 119.6(4) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 122.6(4) yes
C7 . C8 . F1 . 119.5(4) yes
C9 . C8 . F1 . 117.8(4) yes
C8 . C9 . C10 . 118.1(4) yes
C8 . C9 . H91 . 118.8 no
C10 . C9 . H91 . 123.0 no
C9 . C10 . C5 . 123.0(3) yes
C9 . C10 . H101 . 117.8 no
C5 . C10 . H101 . 119.2 no
C4 . C11 . C12 . 121.0(2) yes
C4 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 122.8(2) yes
C11 . C12 . N1 . 121.2(3) yes
C13 . C12 . N1 . 116.0(3) yes
C12 . C13 . C14 . 123.6(3) yes
C12 . C13 . N2 . 115.0(2) yes
C14 . C13 . N2 . 121.4(3) yes
C13 . C14 . C15 . 120.9(3) yes
C13 . C14 . H141 . 117.8 no
C15 . C14 . H141 . 121.3 no
C14 . C15 . C16 . 121.2(3) yes
C14 . C15 . C22 . 117.1(3) yes
C16 . C15 . C22 . 121.7(3) yes
C15 . C16 . C17 . 121.0(2) yes
C15 . C16 . C21 . 120.8(2) yes
C17 . C16 . C21 . 118.1(3) yes
C16 . C17 . C18 . 120.8(3) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 119.0(3) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 121.2 no
C18 . C19 . C20 . 122.0(3) yes
C18 . C19 . F2 . 118.0(3) yes
C20 . C19 . F2 . 120.0(3) yes
C19 . C20 . C21 . 119.6(3) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.4 no
C16 . C21 . C20 . 120.4(3) yes
C16 . C21 . H211 . 119.5 no
C20 . C21 . H211 . 120.1 no
C15 . C22 . C23 . 120.1(3) yes
C15 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 121.7(3) yes
C22 . C23 . N2 . 121.6(3) yes
C24 . C23 . N2 . 116.7(3) yes
C23 . C24 . H241 . 107.4 no
C23 . C24 . H242 . 110.3 no
H241 . C24 . H242 . 109.6 no
C23 . C24 . H243 . 108.2 no
H241 . C24 . H243 . 109.6 no
H242 . C24 . H243 . 111.7 no
C26 . C25 . H251 . 107.9 no
C26 . C25 . H252 . 107.0 no
H251 . C25 . H252 . 111.0 no
C26 . C25 . H253 . 109.8 no
H251 . C25 . H253 . 111.6 no
H252 . C25 . H253 . 109.5 no
C25 . C26 . C27 . 121.4(3) yes
C25 . C26 . N3 . 117.5(3) yes
C27 . C26 . N3 . 121.0(3) yes
C26 . C27 . C28 . 121.1(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.0 no
C27 . C28 . C29 . 121.8(2) yes
C27 . C28 . C35 . 116.7(2) yes
C29 . C28 . C35 . 121.5(2) yes
C28 . C29 . C30 . 120.5(2) yes
C28 . C29 . C34 . 121.5(2) yes
C30 . C29 . C34 . 118.0(3) yes
C29 . C30 . C31 . 121.5(3) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 118.3 no
C30 . C31 . C32 . 118.0(3) yes
C30 . C31 . H311 . 120.8 no
C32 . C31 . H311 . 121.2 no
C31 . C32 . C33 . 122.9(3) yes
C31 . C32 . F3 . 118.9(3) yes
C33 . C32 . F3 . 118.2(3) yes
C32 . C33 . C34 . 119.1(3) yes
C32 . C33 . H331 . 121.0 no
C34 . C33 . H331 . 119.9 no
C29 . C34 . C33 . 120.5(3) yes
C29 . C34 . H341 . 120.0 no
C33 . C34 . H341 . 119.4 no
C28 . C35 . C36 . 120.3(3) yes
C28 . C35 . H351 . 118.8 no
C36 . C35 . H351 . 120.9 no
C35 . C36 . C37 . 123.0(2) yes
C35 . C36 . N3 . 122.2(2) yes
C37 . C36 . N3 . 114.8(2) yes
C36 . C37 . C38 . 122.9(2) yes
C36 . C37 . N4 . 115.0(2) yes
C38 . C37 . N4 . 122.1(2) yes
C37 . C38 . C39 . 120.0(2) yes
C37 . C38 . H381 . 121.3 no
C39 . C38 . H381 . 118.6 no
C38 . C39 . C40 . 121.2(2) yes
C38 . C39 . C46 . 116.8(3) yes
C40 . C39 . C46 . 122.0(3) yes
C39 . C40 . C41 . 121.2(3) yes
C39 . C40 . C45 . 120.5(3) yes
C41 . C40 . C45 . 118.3(3) yes
C40 . C41 . C42 . 121.2(3) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 118.8 no
C41 . C42 . C43 . 118.7(3) yes
C41 . C42 . H421 . 119.0 no
C43 . C42 . H421 . 122.4 no
C42 . C43 . C44 . 122.3(3) yes
C42 . C43 . F4 . 118.9(3) yes
C44 . C43 . F4 . 118.7(3) yes
C43 . C44 . C45 . 118.1(3) yes
C43 . C44 . H441 . 117.9 no
C45 . C44 . H441 . 124.0 no
C40 . C45 . C44 . 121.0(3) yes
C40 . C45 . H451 . 119.7 no
C44 . C45 . H451 . 119.3 no
C39 . C46 . C47 . 121.0(3) yes
C39 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.2 no
C46 . C47 . C48 . 121.4(3) yes
C46 . C47 . N4 . 121.9(3) yes
C48 . C47 . N4 . 116.6(3) yes
C47 . C48 . H481 . 109.1 no
C47 . C48 . H482 . 111.2 no
H481 . C48 . H482 . 110.4 no
C47 . C48 . H483 . 108.3 no
H481 . C48 . H483 . 111.4 no
H482 . C48 . H483 . 106.4 no
N2 . Cu1 . N1 . 82.13(9) yes
N2 . Cu1 . N3 . 117.02(9) yes
N1 . Cu1 . N3 . 123.42(10) yes
N2 . Cu1 . N4 . 123.20(10) yes
N1 . Cu1 . N4 . 133.76(10) yes
N3 . Cu1 . N4 . 81.89(9) yes
C13 . N2 . C23 . 118.8(2) yes
C13 . N2 . Cu1 . 112.23(18) yes
C23 . N2 . Cu1 . 127.74(18) yes
C12 . N1 . C2 . 118.2(3) yes
C12 . N1 . Cu1 . 113.35(19) yes
C2 . N1 . Cu1 . 128.41(19) yes
C26 . N3 . C36 . 118.8(2) yes
C26 . N3 . Cu1 . 127.44(19) yes
C36 . N3 . Cu1 . 113.74(18) yes
C37 . N4 . C47 . 118.0(2) yes
C37 . N4 . Cu1 . 113.90(18) yes
C47 . N4 . Cu1 . 127.28(19) yes
F11 4_566 P2 . F10 4_566 90.14(8) yes
F11 4_566 P2 . F9 4_566 90.10(9) yes
F10 4_566 P2 . F9 4_566 90.41(9) yes
F11 4_566 P2 . F9 . 89.90(9) yes
F10 4_566 P2 . F9 . 89.59(9) yes
F9 4_566 P2 . F9 . 179.993 yes
F11 4_566 P2 . F11 . 179.993 yes
F10 4_566 P2 . F11 . 89.86(8) yes
F9 4_566 P2 . F11 . 89.90(9) yes
F9 . P2 . F11 . 90.10(9) yes
F11 4_566 P2 . F10 . 89.86(8) yes
F10 4_566 P2 . F10 . 179.993 yes
F9 4_566 P2 . F10 . 89.59(9) yes
F9 . P2 . F10 . 90.41(9) yes
F11 . P2 . F10 . 90.14(8) yes
F6 5_656 P1 . F8 5_656 90.72(10) yes
F6 5_656 P1 . F8 . 89.27(10) yes
F8 5_656 P1 . F8 . 178.60(17) yes
F6 5_656 P1 . F6 . 179.25(15) yes
F8 5_656 P1 . F6 . 89.27(10) yes
F8 . P1 . F6 . 90.72(10) yes
F6 5_656 P1 . F5 . 90.37(7) yes
F8 5_656 P1 . F5 . 90.70(9) yes
F8 . P1 . F5 . 90.70(9) yes
F6 . P1 . F5 . 90.37(7) yes
F6 5_656 P1 . F7 . 89.63(7) yes
F8 5_656 P1 . F7 . 89.30(9) yes
F8 . P1 . F7 . 89.30(9) yes
F6 . P1 . F7 . 89.63(7) yes
F5 . P1 . F7 . 179.993 yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 5 9 x .
-3 3 3 x .
-10 2 1 x .
1 3 5 x .
-4 4 3 x .
-6 4 1 x .
1 7 1 x .
-6 4 2 x .
2 4 3 x .
7 1 2 x .
4 4 0 x .
-3 3 5 x .
-4 2 8 x .
-9 3 4 x .
8 0 0 x .
-8 4 1 x .
-14 0 6 x .
-2 6 10 x .
2 4 0 x .
3 5 7 x .
4 0 0 x .
-14 2 9 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_BRF058_123K
_database_code_depnum_ccdc_archive 'CCDC 1486911'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-25
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'alex in P6'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;


# start Validation Reply Form
_vrf_PLAT029_BRF058_123K         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.950 Note   
RESPONSE: The crystal was very weakly diffracting at high angles.
It was, however the best among the many that have been tried.
;
#end of refcif 


_cell_length_a                   10.9508(5)
_cell_length_b                   10.9508(5)
_cell_length_c                   76.094(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7902.6(7)

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 '
_symmetry_space_group_name_Hall  'P 61'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6

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            6

# Given Formula = C63 H52 Cu1 F6 N2 O1 P3 
# Dc =      1.42 Fooo =   3480.00 Mu =     20.08 M =   1123.57
# Found Formula = C63 H52 Cu1 F6 N2 O1 P3 
# Dc =      1.42 FOOO =   3480.00 Mu =     20.08 M =   1123.57

_chemical_formula_sum            'C63 H52 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C63 H52 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1123.57


_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    2.008

# Sheldrick geometric approximatio 0.85 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98
_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            30411
_reflns_number_total             8703
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 8703 
# Number of reflections with Friedels Law is 4691 
# Theoretical number of reflections is about 5005 


_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         70.093
_diffrn_measured_fraction_theta_max 0.928

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.950


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       88
_reflns_limit_h_min              -10
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -92
_reflns_limit_l_max              88

_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         -0.31
_refine_diff_density_max         0.32


# 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         8640
_refine_ls_number_restraints     1
_refine_ls_number_parameters     686
_oxford_refine_ls_R_factor_ref   0.0330
_refine_ls_wR_factor_ref         0.0679
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0012646
_refine_ls_shift/su_mean         0.0000570


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8640
_refine_ls_R_factor_all          0.0330
_refine_ls_wR_factor_all         0.0679

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8359
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0674

_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_abs_structure_details 'Flack (1983), 4012 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: 
 2.99 4.07 1.70 0.335 
;

# 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 -0.1154(3) 0.1782(3) -0.54014(4) 0.0263 1.0000 Uani . . . . . .
C2 C -0.1686(3) 0.1235(3) -0.52198(4) 0.0189 1.0000 Uani . . . . . .
C3 C -0.1717(3) 0.2097(3) -0.50886(4) 0.0200 1.0000 Uani . . . . . .
C4 C -0.2274(3) 0.1563(3) -0.49218(4) 0.0170 1.0000 Uani . . . . . .
C5 C -0.2807(3) 0.0124(3) -0.48974(4) 0.0206 1.0000 Uani . . . . . .
C6 C -0.2704(3) -0.0687(3) -0.50310(4) 0.0167 1.0000 Uani . . . . . .
C7 C -0.2287(3) 0.2450(3) -0.47759(4) 0.0193 1.0000 Uani . . . . . .
C8 C -0.1270(3) 0.3864(3) -0.47621(4) 0.0231 1.0000 Uani . . . . . .
C9 C -0.1284(3) 0.4669(3) -0.46190(4) 0.0304 1.0000 Uani . . . . . .
C10 C -0.2295(3) 0.4070(3) -0.44909(4) 0.0290 1.0000 Uani . . . . . .
C11 C -0.3319(3) 0.2644(3) -0.45020(4) 0.0242 1.0000 Uani . . . . . .
C12 C -0.3325(3) 0.1851(3) -0.46438(4) 0.0217 1.0000 Uani . . . . . .
C13 C -0.3140(3) -0.2179(3) -0.50014(3) 0.0176 1.0000 Uani . . . . . .
C14 C -0.4199(3) -0.3015(3) -0.48842(3) 0.0185 1.0000 Uani . . . . . .
C15 C -0.4540(3) -0.4411(3) -0.48554(4) 0.0185 1.0000 Uani . . . . . .
C16 C -0.3709(3) -0.4853(3) -0.49433(4) 0.0234 1.0000 Uani . . . . . .
C17 C -0.2670(3) -0.3966(3) -0.50604(4) 0.0235 1.0000 Uani . . . . . .
C18 C -0.1718(4) -0.4398(3) -0.51513(4) 0.0347 1.0000 Uani . . . . . .
C19 C -0.5712(3) -0.5359(3) -0.47364(4) 0.0212 1.0000 Uani . . . . . .
C20 C -0.6807(3) -0.5092(3) -0.47004(4) 0.0268 1.0000 Uani . . . . . .
C21 C -0.7897(3) -0.5964(3) -0.45888(5) 0.0346 1.0000 Uani . . . . . .
C22 C -0.7904(3) -0.7108(3) -0.45086(5) 0.0344 1.0000 Uani . . . . . .
C23 C -0.6828(3) -0.7380(3) -0.45446(4) 0.0317 1.0000 Uani . . . . . .
C24 C -0.5750(3) -0.6524(3) -0.46574(4) 0.0256 1.0000 Uani . . . . . .
C25 C 0.1842(3) 0.0001(3) -0.53452(4) 0.0215 1.0000 Uani . . . . . .
C26 C 0.3117(3) 0.0123(3) -0.53948(4) 0.0290 1.0000 Uani . . . . . .
C27 C 0.4275(3) 0.0770(3) -0.52823(5) 0.0369 1.0000 Uani . . . . . .
C28 C 0.4167(4) 0.1298(3) -0.51237(5) 0.0403 1.0000 Uani . . . . . .
C29 C 0.2903(4) 0.1194(3) -0.50746(4) 0.0389 1.0000 Uani . . . . . .
C30 C 0.1736(3) 0.0537(3) -0.51831(4) 0.0280 1.0000 Uani . . . . . .
C31 C 0.0373(3) -0.2312(3) -0.55865(4) 0.0173 1.0000 Uani . . . . . .
C32 C -0.0059(3) -0.2720(3) -0.57603(4) 0.0227 1.0000 Uani . . . . . .
C33 C -0.0048(3) -0.3890(3) -0.58306(4) 0.0296 1.0000 Uani . . . . . .
C34 C 0.0395(3) -0.4644(3) -0.57300(4) 0.0278 1.0000 Uani . . . . . .
C35 C 0.0843(3) -0.4241(3) -0.55586(4) 0.0243 1.0000 Uani . . . . . .
C36 C 0.0812(3) -0.3088(3) -0.54859(4) 0.0206 1.0000 Uani . . . . . .
C37 C 0.0610(3) 0.0394(3) -0.56587(4) 0.0172 1.0000 Uani . . . . . .
C38 C 0.1902(3) 0.1639(3) -0.56804(4) 0.0206 1.0000 Uani . . . . . .
C39 C 0.2042(3) 0.2621(3) -0.58073(4) 0.0250 1.0000 Uani . . . . . .
C40 C 0.0909(3) 0.2384(3) -0.59133(4) 0.0213 1.0000 Uani . . . . . .
C41 C -0.0406(3) 0.1153(3) -0.58955(4) 0.0172 1.0000 Uani . . . . . .
C42 C -0.0495(3) 0.0192(3) -0.57687(4) 0.0166 1.0000 Uani . . . . . .
C43 C -0.1688(3) 0.0781(3) -0.60104(3) 0.0176 1.0000 Uani . . . . . .
C44 C -0.1652(3) 0.2113(3) -0.60810(4) 0.0234 1.0000 Uani . . . . . .
C45 C -0.1689(3) -0.0134(3) -0.61661(4) 0.0265 1.0000 Uani . . . . . .
C46 C -0.3016(3) -0.0108(3) -0.59012(4) 0.0171 1.0000 Uani . . . . . .
C47 C -0.4302(3) -0.0151(3) -0.59249(4) 0.0198 1.0000 Uani . . . . . .
C48 C -0.5484(3) -0.1060(3) -0.58254(4) 0.0218 1.0000 Uani . . . . . .
C49 C -0.5405(3) -0.1936(3) -0.57003(4) 0.0202 1.0000 Uani . . . . . .
C50 C -0.4142(3) -0.1915(3) -0.56699(3) 0.0161 1.0000 Uani . . . . . .
C51 C -0.2981(3) -0.1003(3) -0.57727(3) 0.0161 1.0000 Uani . . . . . .
C52 C -0.5456(3) -0.3695(3) -0.53713(3) 0.0191 1.0000 Uani . . . . . .
C53 C -0.5725(3) -0.2737(3) -0.52811(4) 0.0228 1.0000 Uani . . . . . .
C54 C -0.6866(3) -0.3208(4) -0.51666(4) 0.0328 1.0000 Uani . . . . . .
C55 C -0.7722(3) -0.4655(4) -0.51380(4) 0.0389 1.0000 Uani . . . . . .
C56 C -0.7475(3) -0.5604(4) -0.52260(5) 0.0379 1.0000 Uani . . . . . .
C57 C -0.6340(3) -0.5131(3) -0.53441(4) 0.0285 1.0000 Uani . . . . . .
C58 C -0.3911(3) -0.4400(3) -0.56242(4) 0.0219 1.0000 Uani . . . . . .
C59 C -0.3846(3) -0.5462(3) -0.55319(5) 0.0360 1.0000 Uani . . . . . .
C60 C -0.3839(4) -0.6572(4) -0.56237(6) 0.0520 1.0000 Uani . . . . . .
C61 C -0.3893(4) -0.6614(4) -0.58031(6) 0.0478 1.0000 Uani . . . . . .
C62 C -0.3931(4) -0.5570(4) -0.58948(5) 0.0407 1.0000 Uani . . . . . .
C63 C -0.3939(3) -0.4457(3) -0.58077(4) 0.0290 1.0000 Uani . . . . . .
Cu1 Cu -0.18205(4) -0.15650(4) -0.534007(18) 0.0165 1.0000 Uani . . . . . .
P2 P -0.38379(6) -0.29318(7) -0.550219(19) 0.0152 1.0000 Uani . . . . . .
O1 O -0.17541(17) -0.10504(17) -0.57443(3) 0.0153 1.0000 Uani . . . . . .
P1 P 0.02426(7) -0.08761(6) -0.548072(19) 0.0155 1.0000 Uani . . . . . .
N2 N -0.2420(2) -0.2656(2) -0.50952(3) 0.0199 1.0000 Uani . . . . . .
N1 N -0.2122(2) -0.0138(2) -0.51900(3) 0.0165 1.0000 Uani . . . . . .
P3 P 0.25551(7) -0.15801(8) -0.46959(2) 0.0252 1.0000 Uani . . . . . .
F1 F 0.1433(2) -0.1999(2) -0.45414(3) 0.0507 1.0000 Uani . . . . . .
F2 F 0.1781(2) -0.3178(2) -0.47586(4) 0.0561 1.0000 Uani . . . . . .
F3 F 0.3708(2) -0.1165(2) -0.48457(3) 0.0613 1.0000 Uani . . . . . .
F4 F 0.3539(2) -0.1866(3) -0.45707(4) 0.0607 1.0000 Uani . . . . . .
F5 F 0.1560(3) -0.1328(3) -0.48197(5) 0.0940 1.0000 Uani . . . . . .
F6 F 0.3338(2) 0.0000(2) -0.46342(5) 0.0827 1.0000 Uani . . . . . .
H11 H -0.1217 0.1035 -0.5472 0.0326 1.0000 Uiso R . . . . .
H12 H -0.1708 0.2135 -0.5452 0.0326 1.0000 Uiso R . . . . .
H13 H -0.0198 0.2517 -0.5395 0.0326 1.0000 Uiso R . . . . .
H31 H -0.1363 0.3069 -0.5112 0.0242 1.0000 Uiso R . . . . .
H51 H -0.3245 -0.0302 -0.4789 0.0257 1.0000 Uiso R . . . . .
H81 H -0.0567 0.4285 -0.4850 0.0265 1.0000 Uiso R . . . . .
H91 H -0.0576 0.5634 -0.4610 0.0390 1.0000 Uiso R . . . . .
H101 H -0.2300 0.4622 -0.4395 0.0340 1.0000 Uiso R . . . . .
H111 H -0.4017 0.2222 -0.4413 0.0297 1.0000 Uiso R . . . . .
H121 H -0.4027 0.0883 -0.4652 0.0252 1.0000 Uiso R . . . . .
H141 H -0.4700 -0.2639 -0.4824 0.0225 1.0000 Uiso R . . . . .
H161 H -0.3849 -0.5769 -0.4922 0.0284 1.0000 Uiso R . . . . .
H181 H -0.1085 -0.3661 -0.5227 0.0410 1.0000 Uiso R . . . . .
H182 H -0.2265 -0.5231 -0.5218 0.0410 1.0000 Uiso R . . . . .
H183 H -0.1197 -0.4571 -0.5065 0.0410 1.0000 Uiso R . . . . .
H201 H -0.6797 -0.4298 -0.4752 0.0324 1.0000 Uiso R . . . . .
H211 H -0.8643 -0.5779 -0.4566 0.0421 1.0000 Uiso R . . . . .
H221 H -0.8653 -0.7703 -0.4432 0.0403 1.0000 Uiso R . . . . .
H231 H -0.6827 -0.8157 -0.4489 0.0393 1.0000 Uiso R . . . . .
H241 H -0.5021 -0.6729 -0.4682 0.0326 1.0000 Uiso R . . . . .
H261 H 0.3197 -0.0238 -0.5505 0.0355 1.0000 Uiso R . . . . .
H271 H 0.5146 0.0842 -0.5315 0.0452 1.0000 Uiso R . . . . .
H281 H 0.4958 0.1749 -0.5048 0.0493 1.0000 Uiso R . . . . .
H291 H 0.2834 0.1579 -0.4966 0.0475 1.0000 Uiso R . . . . .
H301 H 0.0860 0.0438 -0.5147 0.0354 1.0000 Uiso R . . . . .
H321 H -0.0349 -0.2190 -0.5830 0.0279 1.0000 Uiso R . . . . .
H331 H -0.0349 -0.4176 -0.5948 0.0337 1.0000 Uiso R . . . . .
H341 H 0.0395 -0.5444 -0.5778 0.0337 1.0000 Uiso R . . . . .
H351 H 0.1159 -0.4755 -0.5490 0.0300 1.0000 Uiso R . . . . .
H361 H 0.1101 -0.2817 -0.5368 0.0262 1.0000 Uiso R . . . . .
H381 H 0.2683 0.1813 -0.5609 0.0259 1.0000 Uiso R . . . . .
H391 H 0.2920 0.3467 -0.5821 0.0313 1.0000 Uiso R . . . . .
H401 H 0.1027 0.3060 -0.6000 0.0261 1.0000 Uiso R . . . . .
H441 H -0.2459 0.1850 -0.6152 0.0280 1.0000 Uiso R . . . . .
H442 H -0.0823 0.2648 -0.6149 0.0280 1.0000 Uiso R . . . . .
H443 H -0.1655 0.2664 -0.5985 0.0280 1.0000 Uiso R . . . . .
H451 H -0.2483 -0.0378 -0.6239 0.0340 1.0000 Uiso R . . . . .
H452 H -0.0849 0.0388 -0.6233 0.0340 1.0000 Uiso R . . . . .
H453 H -0.1734 -0.0968 -0.6123 0.0340 1.0000 Uiso R . . . . .
H471 H -0.4370 0.0441 -0.6011 0.0256 1.0000 Uiso R . . . . .
H481 H -0.6348 -0.1072 -0.5843 0.0270 1.0000 Uiso R . . . . .
H491 H -0.6220 -0.2562 -0.5635 0.0258 1.0000 Uiso R . . . . .
H531 H -0.5112 -0.1755 -0.5298 0.0282 1.0000 Uiso R . . . . .
H541 H -0.7057 -0.2553 -0.5109 0.0415 1.0000 Uiso R . . . . .
H551 H -0.8485 -0.4983 -0.5057 0.0482 1.0000 Uiso R . . . . .
H561 H -0.8073 -0.6586 -0.5207 0.0473 1.0000 Uiso R . . . . .
H571 H -0.6172 -0.5788 -0.5406 0.0356 1.0000 Uiso R . . . . .
H591 H -0.3807 -0.5435 -0.5407 0.0444 1.0000 Uiso R . . . . .
H601 H -0.3809 -0.7306 -0.5561 0.0637 1.0000 Uiso R . . . . .
H611 H -0.3884 -0.7372 -0.5863 0.0554 1.0000 Uiso R . . . . .
H621 H -0.3959 -0.5608 -0.6020 0.0506 1.0000 Uiso R . . . . .
H631 H -0.3965 -0.3728 -0.5872 0.0349 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.082180(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.503(3) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.385(3) yes
C2 . N1 . 1.351(3) yes
C3 . C4 . 1.403(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.392(4) yes
C4 . C7 . 1.480(3) yes
C5 . C6 . 1.391(3) yes
C5 . H51 . 0.950 no
C6 . C13 . 1.472(4) yes
C6 . N1 . 1.359(3) yes
C7 . C8 . 1.387(4) yes
C7 . C12 . 1.409(4) yes
C8 . C9 . 1.406(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.371(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.397(4) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.383(4) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.385(4) yes
C13 . N2 . 1.347(3) yes
C14 . C15 . 1.398(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.396(4) yes
C15 . C19 . 1.487(4) yes
C16 . C17 . 1.388(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.511(4) yes
C17 . N2 . 1.345(3) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.397(4) yes
C19 . C24 . 1.392(4) yes
C20 . C21 . 1.384(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.380(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.379(4) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.386(4) yes
C25 . C30 . 1.396(4) yes
C25 . P1 . 1.836(3) yes
C26 . C27 . 1.394(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.368(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.382(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.384(4) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.401(4) yes
C31 . C36 . 1.396(4) yes
C31 . P1 . 1.834(3) yes
C32 . C33 . 1.394(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.379(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.394(4) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.400(4) yes
C37 . C42 . 1.395(4) yes
C37 . P1 . 1.835(2) yes
C38 . C39 . 1.395(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.391(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.403(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.394(3) yes
C41 . C43 . 1.527(3) yes
C42 . O1 . 1.382(3) yes
C43 . C44 . 1.536(4) yes
C43 . C45 . 1.551(3) yes
C43 . C46 . 1.529(3) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . C47 . 1.397(4) yes
C46 . C51 . 1.398(3) yes
C47 . C48 . 1.396(4) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.384(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.392(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.398(3) yes
C50 . P2 . 1.830(2) yes
C51 . O1 . 1.388(3) yes
C52 . C53 . 1.403(4) yes
C52 . C57 . 1.390(4) yes
C52 . P2 . 1.830(2) yes
C53 . C54 . 1.393(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.397(5) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.373(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.406(4) yes
C56 . H561 . 0.950 no
C57 . H571 . 0.950 no
C58 . C59 . 1.390(4) yes
C58 . C63 . 1.397(4) yes
C58 . P2 . 1.823(3) yes
C59 . C60 . 1.405(5) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.366(6) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.358(5) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.391(4) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
Cu1 . P2 . 2.3100(7) yes
Cu1 . P1 . 2.2614(7) yes
Cu1 . N2 . 2.132(2) yes
Cu1 . N1 . 2.090(2) yes
P3 . F1 . 1.5931(19) yes
P3 . F2 . 1.589(2) yes
P3 . F3 . 1.589(2) yes
P3 . F4 . 1.582(2) yes
P3 . F5 . 1.565(2) yes
P3 . F6 . 1.570(2) 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 . H11 . 109.1 no
C2 . C1 . H12 . 109.8 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . C3 . 121.9(2) yes
C1 . C2 . N1 . 116.7(2) yes
C3 . C2 . N1 . 121.5(2) yes
C2 . C3 . C4 . 121.4(2) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.0 no
C3 . C4 . C5 . 116.2(2) yes
C3 . C4 . C7 . 123.4(2) yes
C5 . C4 . C7 . 120.5(2) yes
C4 . C5 . C6 . 120.2(2) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C13 . 120.8(2) yes
C5 . C6 . N1 . 122.6(2) yes
C13 . C6 . N1 . 116.5(2) yes
C4 . C7 . C8 . 121.5(2) yes
C4 . C7 . C12 . 120.0(2) yes
C8 . C7 . C12 . 118.5(2) yes
C7 . C8 . C9 . 120.3(2) yes
C7 . C8 . H81 . 119.5 no
C9 . C8 . H81 . 120.2 no
C8 . C9 . C10 . 120.6(3) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 119.8(2) yes
C9 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 119.9(2) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 120.0 no
C7 . C12 . C11 . 120.9(3) yes
C7 . C12 . H121 . 119.2 no
C11 . C12 . H121 . 119.9 no
C6 . C13 . C14 . 122.1(2) yes
C6 . C13 . N2 . 114.9(2) yes
C14 . C13 . N2 . 123.0(2) yes
C13 . C14 . C15 . 120.1(2) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 116.1(2) yes
C14 . C15 . C19 . 121.6(2) yes
C16 . C15 . C19 . 122.3(2) yes
C15 . C16 . C17 . 120.8(2) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 121.8(2) yes
C16 . C17 . N2 . 122.1(2) yes
C18 . C17 . N2 . 116.1(2) yes
C17 . C18 . H181 . 109.6 no
C17 . C18 . H182 . 110.0 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 108.8 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C15 . C19 . C20 . 120.3(2) yes
C15 . C19 . C24 . 121.5(3) yes
C20 . C19 . C24 . 118.1(3) yes
C19 . C20 . C21 . 120.7(3) yes
C19 . C20 . H201 . 119.5 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 120.3(3) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 119.2(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.6(3) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 120.1 no
C19 . C24 . C23 . 121.1(3) yes
C19 . C24 . H241 . 119.3 no
C23 . C24 . H241 . 119.7 no
C26 . C25 . C30 . 119.4(3) yes
C26 . C25 . P1 . 123.3(2) yes
C30 . C25 . P1 . 117.2(2) yes
C25 . C26 . C27 . 119.9(3) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 120.5(3) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 119.4 no
C27 . C28 . C29 . 119.9(3) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 120.5(3) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.6 no
C25 . C30 . C29 . 119.8(3) yes
C25 . C30 . H301 . 119.9 no
C29 . C30 . H301 . 120.3 no
C32 . C31 . C36 . 119.2(2) yes
C32 . C31 . P1 . 122.0(2) yes
C36 . C31 . P1 . 118.67(19) yes
C31 . C32 . C33 . 119.9(3) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.3(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C35 . 120.3(3) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 119.8(3) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 120.1 no
C31 . C36 . C35 . 120.4(2) yes
C31 . C36 . H361 . 119.4 no
C35 . C36 . H361 . 120.2 no
C38 . C37 . C42 . 117.2(2) yes
C38 . C37 . P1 . 123.9(2) yes
C42 . C37 . P1 . 118.59(19) yes
C37 . C38 . C39 . 120.1(2) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 120.9(2) yes
C38 . C39 . H391 . 119.7 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 121.0(2) yes
C39 . C40 . H401 . 119.7 no
C41 . C40 . H401 . 119.3 no
C40 . C41 . C42 . 116.3(2) yes
C40 . C41 . C43 . 124.5(2) yes
C42 . C41 . C43 . 119.1(2) yes
C37 . C42 . C41 . 124.6(2) yes
C37 . C42 . O1 . 115.8(2) yes
C41 . C42 . O1 . 119.6(2) yes
C41 . C43 . C44 . 111.3(2) yes
C41 . C43 . C45 . 108.3(2) yes
C44 . C43 . C45 . 109.7(2) yes
C41 . C43 . C46 . 108.27(19) yes
C44 . C43 . C46 . 111.1(2) yes
C45 . C43 . C46 . 108.1(2) yes
C43 . C44 . H441 . 109.5 no
C43 . C44 . H442 . 109.8 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.1 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.4 no
C43 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 109.7 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . C47 . 125.0(2) yes
C43 . C46 . C51 . 118.4(2) yes
C47 . C46 . C51 . 116.5(2) yes
C46 . C47 . C48 . 120.9(2) yes
C46 . C47 . H471 . 119.2 no
C48 . C47 . H471 . 119.9 no
C47 . C48 . C49 . 120.7(2) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 120.6(2) yes
C48 . C49 . H491 . 120.0 no
C50 . C49 . H491 . 119.4 no
C49 . C50 . C51 . 117.4(2) yes
C49 . C50 . P2 . 125.98(19) yes
C51 . C50 . P2 . 116.62(18) yes
C50 . C51 . C46 . 124.0(2) yes
C50 . C51 . O1 . 115.9(2) yes
C46 . C51 . O1 . 120.1(2) yes
C53 . C52 . C57 . 119.0(2) yes
C53 . C52 . P2 . 116.3(2) yes
C57 . C52 . P2 . 124.4(2) yes
C52 . C53 . C54 . 120.9(3) yes
C52 . C53 . H531 . 119.0 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 119.1(3) yes
C53 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C56 . 120.5(3) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C57 . 120.4(3) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 119.8 no
C56 . C57 . C52 . 119.9(3) yes
C56 . C57 . H571 . 120.4 no
C52 . C57 . H571 . 119.6 no
C59 . C58 . C63 . 118.5(3) yes
C59 . C58 . P2 . 118.8(2) yes
C63 . C58 . P2 . 122.6(2) yes
C58 . C59 . C60 . 119.8(3) yes
C58 . C59 . H591 . 119.9 no
C60 . C59 . H591 . 120.2 no
C59 . C60 . C61 . 120.4(3) yes
C59 . C60 . H601 . 119.9 no
C61 . C60 . H601 . 119.7 no
C60 . C61 . C62 . 120.3(3) yes
C60 . C61 . H611 . 119.1 no
C62 . C61 . H611 . 120.6 no
C61 . C62 . C63 . 120.6(3) yes
C61 . C62 . H621 . 119.4 no
C63 . C62 . H621 . 120.0 no
C58 . C63 . C62 . 120.4(3) yes
C58 . C63 . H631 . 119.4 no
C62 . C63 . H631 . 120.3 no
P2 . Cu1 . P1 . 115.83(3) yes
P2 . Cu1 . N2 . 100.19(6) yes
P1 . Cu1 . N2 . 125.23(6) yes
P2 . Cu1 . N1 . 108.59(6) yes
P1 . Cu1 . N1 . 120.93(6) yes
N2 . Cu1 . N1 . 79.74(8) yes
C50 . P2 . C52 . 103.19(11) yes
C50 . P2 . C58 . 103.89(12) yes
C52 . P2 . C58 . 105.60(12) yes
C50 . P2 . Cu1 . 112.58(8) yes
C52 . P2 . Cu1 . 113.53(8) yes
C58 . P2 . Cu1 . 116.70(9) yes
C51 . O1 . C42 . 116.76(19) yes
C25 . P1 . C37 . 103.17(12) yes
C25 . P1 . C31 . 103.40(12) yes
C37 . P1 . C31 . 104.13(11) yes
C25 . P1 . Cu1 . 116.19(9) yes
C37 . P1 . Cu1 . 113.94(8) yes
C31 . P1 . Cu1 . 114.50(8) yes
C13 . N2 . C17 . 117.5(2) yes
C13 . N2 . Cu1 . 108.75(16) yes
C17 . N2 . Cu1 . 127.66(17) yes
C6 . N1 . C2 . 117.9(2) yes
C6 . N1 . Cu1 . 111.73(16) yes
C2 . N1 . Cu1 . 129.86(17) yes
F1 . P3 . F2 . 89.66(11) yes
F1 . P3 . F3 . 178.16(13) yes
F2 . P3 . F3 . 90.58(12) yes
F1 . P3 . F4 . 90.12(12) yes
F2 . P3 . F4 . 90.25(14) yes
F3 . P3 . F4 . 88.06(13) yes
F1 . P3 . F5 . 89.44(15) yes
F2 . P3 . F5 . 88.74(16) yes
F3 . P3 . F5 . 92.38(16) yes
F4 . P3 . F5 . 178.90(16) yes
F1 . P3 . F6 . 90.79(13) yes
F2 . P3 . F6 . 179.34(13) yes
F3 . P3 . F6 . 88.95(13) yes
F4 . P3 . F6 . 89.27(16) yes
F5 . P3 . F6 . 91.75(17) 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
C32 . H321 . O1 . 129 0.95 2.50 3.193(5) yes
C57 . H571 . C59 . 129 0.95 2.57 3.259(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
0 0 -49 x .
-1 3 36 x .
