# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_BRF085_123K
_database_code_depnum_ccdc_archive 'CCDC 1844060'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'BRF085_123K_0m in P-1'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
DCM/Et2O 
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   12.0991(12)
_cell_length_b                   13.3253(13)
_cell_length_c                   18.6750(18)
_cell_angle_alpha                91.353(3)
_cell_angle_beta                 90.939(3)
_cell_angle_gamma                115.475(2)
_cell_volume                     2716.2(5)

_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 = C57 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.27 Fooo =   1064.00 Mu =     19.07 M =   1039.41
# Found Formula = C59 H61 Cu1 F6 N2 O1.50 P3 
# Dc =      1.34 FOOO =   1138.00 Mu =     19.32 M =   1092.60

_chemical_formula_sum            'C59 H61 Cu1 F6 N2 O1.50 P3'
_chemical_formula_moiety         'C59 H61 Cu1 F6 N2 O1.50 P3'
_chemical_formula_weight         1092.60


_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    1.932

# Sheldrick geometric approximatio 0.78 0.81 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.81
_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            35686
_reflns_number_total             9826
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9826 
# Theoretical number of reflections is about 20663 


_diffrn_reflns_theta_min         3.676
_diffrn_reflns_theta_max         70.141
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.06
_refine_diff_density_max         1.09


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


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     4
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9778
_oxford_refine_ls_R_factor_ref   0.0423
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   0.9707
_refine_ls_shift/su_max          0.0010929
_refine_ls_shift/su_mean         0.0000432


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9778
_refine_ls_R_factor_all          0.0423
_refine_ls_wR_factor_all         0.1016

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9540
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.1012


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.11P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.55602(3) 0.75493(2) 0.324263(15) 0.0219 1.0000 Uani . . . . . .
P1 P 0.67815(5) 0.78138(4) 0.22962(3) 0.0220 1.0000 Uani . . . . . .
P2 P 0.35692(4) 0.69737(4) 0.29315(3) 0.0195 1.0000 Uani . . . . . .
P3 P 0.55639(6) 0.24140(5) 0.31582(3) 0.0310 1.0000 Uani . . . . . .
F1 F 0.44691(18) 0.12044(14) 0.32089(9) 0.0698 1.0000 Uani . . . . . .
F2 F 0.54676(17) 0.22910(14) 0.23044(8) 0.0533 1.0000 Uani . . . . . .
F3 F 0.4635(2) 0.2951(2) 0.31691(11) 0.0796 1.0000 Uani . . . . . .
F4 F 0.6484(2) 0.18471(18) 0.31535(11) 0.0699 1.0000 Uani . . . . . .
F5 F 0.56603(15) 0.25190(12) 0.40182(8) 0.0470 1.0000 Uani . . . . . .
F6 F 0.6672(2) 0.35989(14) 0.31227(10) 0.0727 1.0000 Uani . . . . . .
O1 O 0.44721(12) 0.60479(11) 0.17993(7) 0.0213 1.0000 Uani . . . . . .
O2 O 0.0000 0.0000 0.0000 0.0785 1.0000 Uani DS . . . . .
N1 N 0.61253(15) 0.87243(14) 0.40699(9) 0.0228 1.0000 Uani . . . . . .
N2 N 0.60006(17) 0.66883(14) 0.40197(10) 0.0265 1.0000 Uani . . . . . .
C3 C 0.32568(18) 0.77333(17) 0.22137(11) 0.0216 1.0000 Uani . . . . . .
C4 C 0.2670(2) 0.72424(19) 0.15658(12) 0.0309 1.0000 Uani . . . . . .
C5 C 0.2478(2) 0.7881(2) 0.10459(13) 0.0364 1.0000 Uani . . . . . .
C6 C 0.2861(2) 0.9007(2) 0.11697(12) 0.0327 1.0000 Uani . . . . . .
C7 C 0.3446(2) 0.95073(19) 0.18129(13) 0.0312 1.0000 Uani . . . . . .
C8 C 0.36470(19) 0.88720(17) 0.23318(12) 0.0263 1.0000 Uani . . . . . .
C9 C 0.24867(19) 0.69417(16) 0.36107(11) 0.0230 1.0000 Uani . . . . . .
C10 C 0.2728(2) 0.67838(17) 0.43203(12) 0.0273 1.0000 Uani . . . . . .
C11 C 0.1840(2) 0.6573(2) 0.48291(13) 0.0370 1.0000 Uani . . . . . .
C12 C 0.0705(2) 0.6518(2) 0.46277(14) 0.0439 1.0000 Uani . . . . . .
C13 C 0.0470(2) 0.6706(2) 0.39300(14) 0.0416 1.0000 Uani . . . . . .
C14 C 0.1356(2) 0.69259(19) 0.34215(12) 0.0311 1.0000 Uani . . . . . .
C15 C 0.28557(18) 0.55215(16) 0.26089(11) 0.0212 1.0000 Uani . . . . . .
C16 C 0.34464(18) 0.52058(16) 0.20810(11) 0.0214 1.0000 Uani . . . . . .
C18 C 0.54090(18) 0.57382(16) 0.16580(10) 0.0207 1.0000 Uani . . . . . .
C19 C 0.65969(19) 0.65327(16) 0.18177(11) 0.0224 1.0000 Uani . . . . . .
C21 C 0.65563(17) 0.86764(16) 0.16183(11) 0.0225 1.0000 Uani . . . . . .
C22 C 0.66086(19) 0.96927(17) 0.18606(12) 0.0265 1.0000 Uani . . . . . .
C23 C 0.6458(2) 1.04141(17) 0.13900(12) 0.0300 1.0000 Uani . . . . . .
C24 C 0.6226(2) 1.01187(19) 0.06744(13) 0.0336 1.0000 Uani . . . . . .
C25 C 0.6152(3) 0.9107(2) 0.04305(14) 0.0465 1.0000 Uani . . . . . .
C26 C 0.6321(3) 0.8387(2) 0.08964(13) 0.0386 1.0000 Uani . . . . . .
C27 C 0.8433(2) 0.85157(18) 0.24869(14) 0.0326 1.0000 Uani . . . . . .
C28 C 0.9270(2) 0.9011(2) 0.19548(17) 0.0444 1.0000 Uani . . . . . .
C29 C 1.0523(2) 0.9494(2) 0.2128(2) 0.0592 1.0000 Uani . . . . . .
C30 C 1.0936(3) 0.9501(3) 0.2820(2) 0.0664 1.0000 Uani . . . . . .
C31 C 1.0113(3) 0.9033(3) 0.3349(2) 0.0618 1.0000 Uani . . . . . .
C32 C 0.8855(2) 0.8536(2) 0.31855(16) 0.0442 1.0000 Uani . . . . . .
C33 C 0.75484(19) 0.62371(17) 0.16742(11) 0.0236 1.0000 Uani . . . . . .
C34 C 0.73245(19) 0.51816(17) 0.13982(11) 0.0232 1.0000 Uani . . . . . .
C35 C 0.8410(2) 0.48951(18) 0.12726(12) 0.0282 1.0000 Uani . . . . . .
C36 C 0.9149(3) 0.5086(3) 0.19736(15) 0.0528 1.0000 Uani . . . . . .
C37 C 0.7994(3) 0.3696(2) 0.1008(2) 0.0681 1.0000 Uani . . . . . .
C38 C 0.9242(3) 0.5653(3) 0.07163(15) 0.0478 1.0000 Uani . . . . . .
C39 C 0.61138(19) 0.44142(17) 0.12656(11) 0.0227 1.0000 Uani . . . . . .
C40 C 0.51330(19) 0.46767(17) 0.13871(11) 0.0221 1.0000 Uani . . . . . .
C41 C 0.37813(19) 0.38972(17) 0.12328(12) 0.0259 1.0000 Uani . . . . . .
C42 C 0.30608(18) 0.41117(17) 0.18360(11) 0.0233 1.0000 Uani . . . . . .
C43 C 0.20350(19) 0.33118(17) 0.21480(12) 0.0264 1.0000 Uani . . . . . .
C44 C 0.13862(19) 0.35839(17) 0.26741(11) 0.0253 1.0000 Uani . . . . . .
C45 C 0.18138(19) 0.46961(17) 0.28964(11) 0.0237 1.0000 Uani . . . . . .
C46 C 0.0254(2) 0.26784(18) 0.30045(13) 0.0309 1.0000 Uani . . . . . .
C47 C -0.0619(3) 0.1932(3) 0.24212(19) 0.0689 1.0000 Uani . . . . . .
C48 C -0.0464(3) 0.3160(2) 0.34433(17) 0.0552 1.0000 Uani . . . . . .
C49 C 0.0661(3) 0.2003(3) 0.3494(3) 0.0912 1.0000 Uani . . . . . .
C50 C 0.3385(2) 0.4227(2) 0.05193(12) 0.0341 1.0000 Uani . . . . . .
C51 C 0.3554(2) 0.26775(18) 0.11709(14) 0.0347 1.0000 Uani . . . . . .
C53 C 0.63546(19) 0.72409(17) 0.46609(12) 0.0262 1.0000 Uani . . . . . .
C54 C 0.64199(18) 0.83842(17) 0.46894(11) 0.0235 1.0000 Uani . . . . . .
C56 C 0.6181(2) 0.97521(17) 0.40552(12) 0.0274 1.0000 Uani . . . . . .
C57 C 0.6535(2) 1.04780(18) 0.46453(13) 0.0327 1.0000 Uani . . . . . .
C58 C 0.6841(2) 1.0129(2) 0.52763(13) 0.0350 1.0000 Uani . . . . . .
C59 C 0.6783(2) 0.90735(19) 0.53031(12) 0.0307 1.0000 Uani . . . . . .
C60 C 0.6670(2) 0.6775(2) 0.52424(13) 0.0371 1.0000 Uani . . . . . .
C61 C 0.6694(3) 0.5753(2) 0.51500(15) 0.0467 1.0000 Uani . . . . . .
C62 C 0.6376(3) 0.5203(2) 0.44909(15) 0.0437 1.0000 Uani . . . . . .
C63 C 0.6017(2) 0.56902(19) 0.39426(13) 0.0347 1.0000 Uani . . . . . .
C72 C -0.0150(5) -0.1090(4) 0.0128(3) 0.0623 0.5000 Uani D . . . 1 .
C73 C 0.0280(8) -0.0596(4) -0.0512(3) 0.0823 0.5000 Uani D . . . 2 .
C74 C 0.0176(4) -0.1747(3) -0.0420(3) 0.1187 1.0000 Uani D . . . . .
H41 H 0.2399 0.6466 0.1481 0.0382 1.0000 Uiso R . . . . .
H51 H 0.2078 0.7543 0.0603 0.0453 1.0000 Uiso R . . . . .
H61 H 0.2732 0.9444 0.0812 0.0407 1.0000 Uiso R . . . . .
H71 H 0.3704 1.0282 0.1900 0.0393 1.0000 Uiso R . . . . .
H81 H 0.4053 0.9213 0.2772 0.0325 1.0000 Uiso R . . . . .
H101 H 0.3508 0.6826 0.4456 0.0342 1.0000 Uiso R . . . . .
H111 H 0.2007 0.6464 0.5313 0.0457 1.0000 Uiso R . . . . .
H121 H 0.0087 0.6351 0.4973 0.0527 1.0000 Uiso R . . . . .
H131 H -0.0301 0.6686 0.3799 0.0504 1.0000 Uiso R . . . . .
H141 H 0.1197 0.7064 0.2943 0.0388 1.0000 Uiso R . . . . .
H221 H 0.6749 0.9891 0.2357 0.0325 1.0000 Uiso R . . . . .
H231 H 0.6516 1.1112 0.1562 0.0374 1.0000 Uiso R . . . . .
H241 H 0.6117 1.0609 0.0349 0.0408 1.0000 Uiso R . . . . .
H251 H 0.5979 0.8899 -0.0063 0.0557 1.0000 Uiso R . . . . .
H261 H 0.6283 0.7697 0.0722 0.0467 1.0000 Uiso R . . . . .
H281 H 0.8989 0.9015 0.1477 0.0551 1.0000 Uiso R . . . . .
H291 H 1.1099 0.9829 0.1766 0.0705 1.0000 Uiso R . . . . .
H301 H 1.1790 0.9828 0.2931 0.0806 1.0000 Uiso R . . . . .
H311 H 1.0405 0.9045 0.3826 0.0772 1.0000 Uiso R . . . . .
H321 H 0.8287 0.8214 0.3553 0.0559 1.0000 Uiso R . . . . .
H331 H 0.8370 0.6769 0.1765 0.0295 1.0000 Uiso R . . . . .
H361 H 0.9824 0.4913 0.1904 0.0679 1.0000 Uiso R . . . . .
H362 H 0.9440 0.5844 0.2126 0.0679 1.0000 Uiso R . . . . .
H363 H 0.8641 0.4625 0.2329 0.0679 1.0000 Uiso R . . . . .
H371 H 0.8687 0.3549 0.0936 0.0823 1.0000 Uiso R . . . . .
H372 H 0.7493 0.3216 0.1358 0.0823 1.0000 Uiso R . . . . .
H373 H 0.7538 0.3572 0.0570 0.0823 1.0000 Uiso R . . . . .
H381 H 0.9911 0.5473 0.0640 0.0584 1.0000 Uiso R . . . . .
H382 H 0.9542 0.6405 0.0884 0.0584 1.0000 Uiso R . . . . .
H383 H 0.8791 0.5556 0.0279 0.0584 1.0000 Uiso R . . . . .
H391 H 0.5952 0.3690 0.1085 0.0282 1.0000 Uiso R . . . . .
H431 H 0.1763 0.2555 0.1998 0.0322 1.0000 Uiso R . . . . .
H451 H 0.1383 0.4897 0.3250 0.0299 1.0000 Uiso R . . . . .
H471 H -0.1315 0.1375 0.2632 0.0867 1.0000 Uiso R . . . . .
H472 H -0.0871 0.2368 0.2123 0.0867 1.0000 Uiso R . . . . .
H473 H -0.0218 0.1589 0.2142 0.0867 1.0000 Uiso R . . . . .
H481 H -0.1155 0.2571 0.3635 0.0666 1.0000 Uiso R . . . . .
H482 H 0.0044 0.3624 0.3823 0.0666 1.0000 Uiso R . . . . .
H483 H -0.0730 0.3584 0.3144 0.0666 1.0000 Uiso R . . . . .
H491 H -0.0038 0.1439 0.3699 0.1096 1.0000 Uiso R . . . . .
H492 H 0.1191 0.2472 0.3865 0.1096 1.0000 Uiso R . . . . .
H493 H 0.1081 0.1668 0.3225 0.1096 1.0000 Uiso R . . . . .
H501 H 0.2547 0.3751 0.0416 0.0417 1.0000 Uiso R . . . . .
H502 H 0.3491 0.4976 0.0561 0.0417 1.0000 Uiso R . . . . .
H503 H 0.3869 0.4157 0.0143 0.0417 1.0000 Uiso R . . . . .
H511 H 0.2708 0.2224 0.1073 0.0434 1.0000 Uiso R . . . . .
H512 H 0.3794 0.2473 0.1610 0.0434 1.0000 Uiso R . . . . .
H513 H 0.4020 0.2578 0.0794 0.0434 1.0000 Uiso R . . . . .
H561 H 0.5971 0.9990 0.3619 0.0337 1.0000 Uiso R . . . . .
H571 H 0.6559 1.1198 0.4619 0.0398 1.0000 Uiso R . . . . .
H581 H 0.7101 1.0615 0.5688 0.0434 1.0000 Uiso R . . . . .
H591 H 0.6981 0.8817 0.5735 0.0381 1.0000 Uiso R . . . . .
H601 H 0.6857 0.7153 0.5698 0.0458 1.0000 Uiso R . . . . .
H611 H 0.6926 0.5432 0.5539 0.0566 1.0000 Uiso R . . . . .
H621 H 0.6416 0.4513 0.4413 0.0538 1.0000 Uiso R . . . . .
H631 H 0.5760 0.5297 0.3494 0.0432 1.0000 Uiso R . . . . .
H721 H 0.0433 -0.1005 0.0576 0.0724 0.5000 Uiso R . . . 1 .
H722 H -0.0886 -0.1478 0.0245 0.0724 0.5000 Uiso R . . . 1 .
H731 H 0.1199 -0.0107 -0.0638 0.1197 0.5000 Uiso R . . . 2 .
H732 H -0.0174 -0.0643 -0.0878 0.1197 0.5000 Uiso R . . . 2 .
H741 H 0.0123 -0.2420 -0.0219 0.1424 0.5000 Uiso R . . . 1 .
H742 H 0.1129 -0.1321 -0.0490 0.1424 0.5000 Uiso R . . . 1 .
H743 H -0.0189 -0.1793 -0.0821 0.1424 0.5000 Uiso R . . . 1 .
H744 H 0.0486 -0.1991 -0.0831 0.1424 0.5000 Uiso . . . . 2 .
H745 H 0.0858 -0.1655 -0.0031 0.1424 0.5000 Uiso . . . . 2 .
H746 H -0.0514 -0.2192 -0.0271 0.1424 0.5000 Uiso . . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13362(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P1 . 2.2580(6) yes
Cu1 . P2 . 2.2522(6) yes
Cu1 . N1 . 2.0583(17) yes
Cu1 . N2 . 2.0701(18) yes
P1 . C19 . 1.832(2) yes
P1 . C21 . 1.823(2) yes
P1 . C27 . 1.829(2) yes
P2 . C3 . 1.828(2) yes
P2 . C9 . 1.826(2) yes
P2 . C15 . 1.8285(19) yes
P3 . F1 . 1.5925(17) yes
P3 . F2 . 1.5962(15) yes
P3 . F3 . 1.5710(18) yes
P3 . F4 . 1.5916(18) yes
P3 . F5 . 1.6068(15) yes
P3 . F6 . 1.5753(17) yes
O1 . C16 . 1.388(2) yes
O1 . C18 . 1.390(2) yes
N1 . C54 . 1.349(3) yes
N1 . C56 . 1.343(3) yes
N2 . C53 . 1.353(3) yes
N2 . C63 . 1.343(3) yes
C3 . C4 . 1.389(3) yes
C3 . C8 . 1.392(3) yes
C4 . C5 . 1.387(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.379(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.384(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.387(3) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.393(3) yes
C9 . C14 . 1.398(3) yes
C10 . C11 . 1.387(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.389(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.380(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.383(3) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.386(3) yes
C15 . C45 . 1.394(3) yes
C16 . C42 . 1.389(3) yes
C18 . C19 . 1.392(3) yes
C18 . C40 . 1.387(3) yes
C19 . C33 . 1.396(3) yes
C21 . C22 . 1.393(3) yes
C21 . C26 . 1.384(3) yes
C22 . C23 . 1.384(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.374(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.378(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.386(4) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.392(4) yes
C27 . C32 . 1.389(4) yes
C28 . C29 . 1.397(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.377(5) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.371(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.399(4) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.397(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.537(3) yes
C34 . C39 . 1.393(3) yes
C35 . C36 . 1.526(3) yes
C35 . C37 . 1.521(3) yes
C35 . C38 . 1.524(3) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.394(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.532(3) yes
C41 . C42 . 1.530(3) yes
C41 . C50 . 1.545(3) yes
C41 . C51 . 1.529(3) yes
C42 . C43 . 1.390(3) yes
C43 . C44 . 1.402(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.393(3) yes
C44 . C46 . 1.534(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.516(4) yes
C46 . C48 . 1.522(4) yes
C46 . C49 . 1.515(4) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C53 . C54 . 1.491(3) yes
C53 . C60 . 1.390(3) yes
C54 . C59 . 1.392(3) yes
C56 . C57 . 1.383(3) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.379(3) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.380(3) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.950 no
C60 . C61 . 1.382(4) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.378(4) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.385(3) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C72 . C74 . 1.4956(10) yes
C72 . H721 . 1.056 no
C72 . H722 . 0.850 no
C73 . C74 . 1.4977(10) yes
C73 . H731 . 1.052 no
C73 . H732 . 0.853 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Cu1 . P2 . 113.56(2) yes
P1 . Cu1 . N1 . 118.71(5) yes
P2 . Cu1 . N1 . 112.59(5) yes
P1 . Cu1 . N2 . 110.19(5) yes
P2 . Cu1 . N2 . 117.97(5) yes
N1 . Cu1 . N2 . 79.90(7) yes
Cu1 . P1 . C19 . 114.54(7) yes
Cu1 . P1 . C21 . 113.35(7) yes
C19 . P1 . C21 . 105.54(9) yes
Cu1 . P1 . C27 . 116.46(9) yes
C19 . P1 . C27 . 102.75(9) yes
C21 . P1 . C27 . 102.77(10) yes
Cu1 . P2 . C3 . 115.47(7) yes
Cu1 . P2 . C9 . 119.65(7) yes
C3 . P2 . C9 . 102.76(9) yes
Cu1 . P2 . C15 . 112.18(6) yes
C3 . P2 . C15 . 104.44(9) yes
C9 . P2 . C15 . 100.26(9) yes
F1 . P3 . F2 . 90.03(9) yes
F1 . P3 . F3 . 90.77(13) yes
F2 . P3 . F3 . 91.47(10) yes
F1 . P3 . F4 . 88.12(12) yes
F2 . P3 . F4 . 88.88(10) yes
F3 . P3 . F4 . 178.83(13) yes
F1 . P3 . F5 . 89.37(9) yes
F2 . P3 . F5 . 179.11(9) yes
F3 . P3 . F5 . 89.19(10) yes
F4 . P3 . F5 . 90.44(10) yes
F1 . P3 . F6 . 178.25(13) yes
F2 . P3 . F6 . 90.94(10) yes
F3 . P3 . F6 . 90.67(13) yes
F4 . P3 . F6 . 90.44(12) yes
F5 . P3 . F6 . 89.64(9) yes
C16 . O1 . C18 . 113.60(15) yes
Cu1 . N1 . C54 . 114.83(13) yes
Cu1 . N1 . C56 . 126.64(14) yes
C54 . N1 . C56 . 118.48(18) yes
Cu1 . N2 . C53 . 114.26(14) yes
Cu1 . N2 . C63 . 127.29(16) yes
C53 . N2 . C63 . 118.39(19) yes
P2 . C3 . C4 . 123.88(16) yes
P2 . C3 . C8 . 117.05(16) yes
C4 . C3 . C8 . 119.06(19) yes
C3 . C4 . C5 . 120.3(2) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 120.2(2) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 120.1(2) yes
C5 . C6 . H61 . 120.1 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 119.8(2) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 120.0 no
C3 . C8 . C7 . 120.6(2) yes
C3 . C8 . H81 . 119.5 no
C7 . C8 . H81 . 120.0 no
P2 . C9 . C10 . 118.76(16) yes
P2 . C9 . C14 . 121.35(16) yes
C10 . C9 . C14 . 119.4(2) yes
C9 . C10 . C11 . 120.3(2) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C13 . 120.4(2) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.2(2) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.0(2) yes
C9 . C14 . H141 . 119.8 no
C13 . C14 . H141 . 120.1 no
P2 . C15 . C16 . 117.53(15) yes
P2 . C15 . C45 . 124.37(15) yes
C16 . C15 . C45 . 117.90(18) yes
O1 . C16 . C15 . 116.55(17) yes
O1 . C16 . C42 . 120.27(18) yes
C15 . C16 . C42 . 123.19(19) yes
O1 . C18 . C19 . 116.48(17) yes
O1 . C18 . C40 . 119.99(17) yes
C19 . C18 . C40 . 123.52(18) yes
P1 . C19 . C18 . 117.60(15) yes
P1 . C19 . C33 . 124.80(16) yes
C18 . C19 . C33 . 117.17(18) yes
P1 . C21 . C22 . 116.31(16) yes
P1 . C21 . C26 . 125.05(16) yes
C22 . C21 . C26 . 118.6(2) yes
C21 . C22 . C23 . 121.0(2) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 119.6(2) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.9(2) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 119.6 no
C25 . C26 . C21 . 120.0(2) yes
C25 . C26 . H261 . 120.3 no
C21 . C26 . H261 . 119.8 no
P1 . C27 . C28 . 122.2(2) yes
P1 . C27 . C32 . 118.4(2) yes
C28 . C27 . C32 . 119.4(2) yes
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C30 . 120.7(3) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C31 . 119.9(3) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.3(3) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 120.3 no
C31 . C32 . C27 . 120.1(3) yes
C31 . C32 . H321 . 120.0 no
C27 . C32 . H321 . 119.9 no
C19 . C33 . C34 . 121.75(19) yes
C19 . C33 . H331 . 119.1 no
C34 . C33 . H331 . 119.1 no
C33 . C34 . C35 . 119.27(18) yes
C33 . C34 . C39 . 118.33(18) yes
C35 . C34 . C39 . 122.38(18) yes
C34 . C35 . C36 . 108.94(18) yes
C34 . C35 . C37 . 112.12(19) yes
C36 . C35 . C37 . 109.2(2) yes
C34 . C35 . C38 . 109.89(18) yes
C36 . C35 . C38 . 108.4(2) yes
C37 . C35 . C38 . 108.3(2) yes
C35 . C36 . H361 . 109.9 no
C35 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.8 no
C35 . C37 . H372 . 108.9 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.7 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 109.6 no
C35 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C34 . C39 . C40 . 122.07(18) yes
C34 . C39 . H391 . 118.9 no
C40 . C39 . H391 . 119.0 no
C39 . C40 . C18 . 117.13(18) yes
C39 . C40 . C41 . 125.38(18) yes
C18 . C40 . C41 . 117.47(17) yes
C40 . C41 . C42 . 106.65(16) yes
C40 . C41 . C50 . 108.20(18) yes
C42 . C41 . C50 . 108.40(17) yes
C40 . C41 . C51 . 112.26(17) yes
C42 . C41 . C51 . 112.19(19) yes
C50 . C41 . C51 . 109.00(18) yes
C41 . C42 . C16 . 117.17(18) yes
C41 . C42 . C43 . 125.74(18) yes
C16 . C42 . C43 . 117.07(19) yes
C42 . C43 . C44 . 122.30(19) yes
C42 . C43 . H431 . 118.8 no
C44 . C43 . H431 . 118.9 no
C43 . C44 . C45 . 118.02(19) yes
C43 . C44 . C46 . 120.85(19) yes
C45 . C44 . C46 . 121.1(2) yes
C15 . C45 . C44 . 121.50(19) yes
C15 . C45 . H451 . 119.3 no
C44 . C45 . H451 . 119.2 no
C44 . C46 . C47 . 110.4(2) yes
C44 . C46 . C48 . 112.42(19) yes
C47 . C46 . C48 . 106.6(2) yes
C44 . C46 . C49 . 109.0(2) yes
C47 . C46 . C49 . 110.3(3) yes
C48 . C46 . C49 . 108.1(3) yes
C46 . C47 . H471 . 109.6 no
C46 . C47 . H472 . 109.1 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 109.7 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C46 . C48 . H481 . 109.5 no
C46 . C48 . H482 . 109.6 no
H481 . C48 . H482 . 109.5 no
C46 . C48 . H483 . 109.3 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C46 . C49 . H491 . 109.2 no
C46 . C49 . H492 . 109.8 no
H491 . C49 . H492 . 109.5 no
C46 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C41 . C50 . H501 . 109.2 no
C41 . C50 . H502 . 109.4 no
H501 . C50 . H502 . 109.5 no
C41 . C50 . H503 . 109.7 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C41 . C51 . H511 . 109.6 no
C41 . C51 . H512 . 109.0 no
H511 . C51 . H512 . 109.5 no
C41 . C51 . H513 . 109.8 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
N2 . C53 . C54 . 115.49(18) yes
N2 . C53 . C60 . 121.6(2) yes
C54 . C53 . C60 . 122.9(2) yes
C53 . C54 . N1 . 115.37(18) yes
C53 . C54 . C59 . 123.07(19) yes
N1 . C54 . C59 . 121.55(19) yes
N1 . C56 . C57 . 122.9(2) yes
N1 . C56 . H561 . 118.4 no
C57 . C56 . H561 . 118.7 no
C56 . C57 . C58 . 118.5(2) yes
C56 . C57 . H571 . 120.8 no
C58 . C57 . H571 . 120.7 no
C57 . C58 . C59 . 119.5(2) yes
C57 . C58 . H581 . 120.3 no
C59 . C58 . H581 . 120.2 no
C54 . C59 . C58 . 119.1(2) yes
C54 . C59 . H591 . 120.3 no
C58 . C59 . H591 . 120.6 no
C53 . C60 . C61 . 119.1(2) yes
C53 . C60 . H601 . 120.2 no
C61 . C60 . H601 . 120.7 no
C60 . C61 . C62 . 119.6(2) yes
C60 . C61 . H611 . 120.1 no
C62 . C61 . H611 . 120.3 no
C61 . C62 . C63 . 118.4(2) yes
C61 . C62 . H621 . 120.7 no
C63 . C62 . H621 . 120.9 no
C62 . C63 . N2 . 122.9(2) yes
C62 . C63 . H631 . 118.6 no
N2 . C63 . H631 . 118.5 no
O2 . C72 . C74 . 121.3(3) yes
O2 . C72 . H721 . 105.0 no
C74 . C72 . H721 . 104.9 no
O2 . C72 . H722 . 108.5 no
C74 . C72 . H722 . 108.1 no
H721 . C72 . H722 . 108.5 no
O2 . C73 . C74 . 124.4(5) yes
O2 . C73 . H731 . 106.0 no
C74 . C73 . H731 . 105.7 no
O2 . C73 . H732 . 105.9 no
C74 . C73 . H732 . 105.5 no
H731 . C73 . H732 . 108.6 no


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

data_BRF121_123K
_database_code_depnum_ccdc_archive 'CCDC 1844061'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-11-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'BRF121_123K_0m in C2/c'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;
#end of refcif 
_cell_length_a                   38.1932(19)
_cell_length_b                   12.0648(6)
_cell_length_c                   26.5270(13)
_cell_angle_alpha                90
_cell_angle_beta                 127.0427(19)
_cell_angle_gamma                90
_cell_volume                     9756.6(9)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 = C50 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.30 Fooo =   3920.00 Mu =     20.72 M =    955.34
# Found Formula = C56 H54 Cu1 F6 N2 O1 P3 
# Dc =      1.42 FOOO =   4320.00 Mu =     21.17 M =   1041.51

_chemical_formula_sum            'C56 H54 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C56 H54 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1041.51


_cell_measurement_reflns_used    9661
_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          0.120
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    2.117

# Sheldrick geometric approximatio 0.74 0.78 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.78
_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            31926
_reflns_number_total             8749
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8749 
# Theoretical number of reflections is about 18596 


_diffrn_reflns_theta_min         2.899
_diffrn_reflns_theta_max         70.257
_diffrn_measured_fraction_theta_max 0.942

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.975


_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -45
_reflns_limit_h_max              36
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      569.03

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

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.65


# 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_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     796
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8701
_oxford_refine_ls_R_factor_ref   0.0532
_refine_ls_wR_factor_ref         0.0630
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_shift/su_max          0.0014404
_refine_ls_shift/su_mean         0.0000546


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8708
_refine_ls_R_factor_all          0.0531
_refine_ls_wR_factor_all         0.0623

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7701
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_gt          0.0586


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.919 0.684 0.705E-01 
;

# 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 0.46745(13) 1.0567(3) 0.6456(2) 0.0268 0.5000 Uani G U . . 1 .
C2 C 0.51186(13) 1.0446(4) 0.69573(19) 0.0396 0.5000 Uani G U . . 1 .
C3 C 0.53420(10) 0.9487(5) 0.7008(2) 0.0470 0.5000 Uani G U . . 1 .
C4 C 0.51214(14) 0.8650(4) 0.6558(2) 0.0396 0.5000 Uani G U . . 1 .
C5 C 0.46774(14) 0.8771(3) 0.60575(18) 0.0263 0.5000 Uani G U . . 1 .
C6 C 0.44281(11) 0.7995(3) 0.55676(19) 0.0307 0.5000 Uani G U . . 1 .
C7 C 0.46207(11) 0.7181(4) 0.5436(2) 0.0341 0.5000 Uani G U . . 1 .
C8 C 0.43595(14) 0.6401(4) 0.4967(3) 0.0429 0.5000 Uani G U . . 1 .
C9 C 0.39058(14) 0.6433(4) 0.4630(2) 0.0361 0.5000 Uani G U . . 1 .
C10 C 0.37132(10) 0.7247(3) 0.47615(15) 0.0319 0.5000 Uani G U . . 1 .
C11 C 0.32461(11) 0.7189(5) 0.4532(2) 0.0449 0.5000 Uani G U . . 1 .
C12 C 0.46861(15) 1.1029(3) 0.6568(2) 0.0338 0.5000 Uani G U . . 2 .
C13 C 0.47951(9) 0.9869(2) 0.64794(14) 0.0169 0.5000 Uani G U . . 2 .
C14 C 0.52141(9) 0.9421(3) 0.68768(17) 0.0279 0.5000 Uani G U . . 2 .
C15 C 0.52995(10) 0.8376(3) 0.6752(2) 0.0396 0.5000 Uani G U . . 2 .
C16 C 0.49659(12) 0.7780(3) 0.6230(2) 0.0345 0.5000 Uani G U . . 2 .
C17 C 0.45469(11) 0.8229(3) 0.58324(17) 0.0220 0.5000 Uani G U . . 2 .
C18 C 0.41896(10) 0.7675(3) 0.52865(17) 0.0198 0.5000 Uani G U . . 2 .
C19 C 0.42458(11) 0.6746(4) 0.5031(2) 0.0293 0.5000 Uani G U . . 2 .
C20 C 0.38822(15) 0.6149(3) 0.4551(2) 0.0326 0.5000 Uani G U . . 2 .
C21 C 0.34624(12) 0.6481(3) 0.43281(19) 0.0295 0.5000 Uani G U . . 2 .
C22 C 0.34062(10) 0.7410(3) 0.45839(19) 0.0193 0.5000 Uani G U . . 2 .
C23 C 0.32994(9) 0.9261(2) 0.61617(13) 0.0212 1.0000 Uani . U . . . .
C24 C 0.35921(9) 0.8399(2) 0.65285(13) 0.0213 1.0000 Uani . U . . . .
C25 C 0.35425(9) 0.7793(2) 0.69269(13) 0.0236 1.0000 Uani . U . . . .
C26 C 0.32073(9) 0.8006(3) 0.69733(14) 0.0255 1.0000 Uani . U . . . .
C27 C 0.29221(9) 0.8862(2) 0.66156(13) 0.0243 1.0000 Uani . U . . . .
C28 C 0.29581(9) 0.9502(2) 0.62113(13) 0.0230 1.0000 Uani . U . . . .
C29 C 0.26275(9) 1.0428(3) 0.58659(14) 0.0302 1.0000 Uani . U . . . .
C30 C 0.39702(10) 0.8084(3) 0.65143(14) 0.0288 1.0000 Uani . U . . . .
C31 C 0.31593(11) 0.7331(3) 0.74070(15) 0.0358 1.0000 Uani . U . . . .
C32 C 0.28367(8) 1.0324(2) 0.49521(12) 0.0200 1.0000 Uani . U . . . .
C33 C 0.25916(9) 0.9364(3) 0.46732(15) 0.0284 1.0000 Uani . U . . . .
C34 C 0.21756(10) 0.9413(3) 0.41016(15) 0.0355 1.0000 Uani . U . . . .
C35 C 0.20052(9) 1.0420(3) 0.38053(14) 0.0364 1.0000 Uani . U . . . .
C36 C 0.22435(10) 1.1370(3) 0.40741(14) 0.0307 1.0000 Uani . U . . . .
C37 C 0.26612(9) 1.1341(2) 0.46481(13) 0.0236 1.0000 Uani . U . . . .
C38 C 0.35913(8) 1.1419(2) 0.61440(12) 0.0182 1.0000 Uani . U . . . .
C39 C 0.36830(9) 1.1496(2) 0.67393(13) 0.0228 1.0000 Uani . U . . . .
C40 C 0.39130(9) 1.2384(3) 0.71368(13) 0.0253 1.0000 Uani . U . . . .
C41 C 0.40617(9) 1.3221(3) 0.69531(13) 0.0250 1.0000 Uani . U . . . .
C42 C 0.39747(9) 1.3199(2) 0.63620(13) 0.0211 1.0000 Uani . U . . . .
C43 C 0.37364(8) 1.2297(2) 0.59736(12) 0.0178 1.0000 Uani . U . . . .
C44 C 0.41116(9) 1.4100(3) 0.61122(13) 0.0253 1.0000 Uani . U . . . .
C45 C 0.37191(10) 1.4873(3) 0.56874(14) 0.0331 1.0000 Uani . U . . . .
C46 C 0.44989(10) 1.4789(3) 0.66427(14) 0.0397 1.0000 Uani . U . . . .
C47 C 0.42252(9) 1.3522(2) 0.57138(13) 0.0214 1.0000 Uani . U . . . .
C48 C 0.45549(9) 1.3851(2) 0.56699(13) 0.0250 1.0000 Uani . U . . . .
C49 C 0.46130(10) 1.3326(3) 0.52599(14) 0.0276 1.0000 Uani . U . . . .
C50 C 0.43464(9) 1.2453(2) 0.48881(13) 0.0233 1.0000 Uani . U . . . .
C51 C 0.40177(8) 1.2073(2) 0.49274(12) 0.0186 1.0000 Uani . U . . . .
C52 C 0.39733(8) 1.2626(2) 0.53473(12) 0.0186 1.0000 Uani . U . . . .
C53 C 0.31291(8) 1.1396(2) 0.38135(12) 0.0184 1.0000 Uani . U . . . .
C54 C 0.30045(9) 1.2505(2) 0.36204(13) 0.0201 1.0000 Uani . U . . . .
C55 C 0.25701(9) 1.2733(2) 0.31023(13) 0.0229 1.0000 Uani . U . . . .
C56 C 0.22612(9) 1.1919(3) 0.27589(13) 0.0259 1.0000 Uani . U . . . .
C57 C 0.23909(9) 1.0833(3) 0.29286(13) 0.0262 1.0000 Uani . U . . . .
C58 C 0.28139(9) 1.0560(2) 0.34522(13) 0.0219 1.0000 Uani . U . . . .
C59 C 0.29146(10) 0.9349(2) 0.36165(14) 0.0296 1.0000 Uani . U . . . .
C60 C 0.32994(10) 1.3510(2) 0.39075(14) 0.0295 1.0000 Uani . U . . . .
C61 C 0.17936(10) 1.2202(3) 0.22137(15) 0.0398 1.0000 Uani . U . . . .
C62 C 0.39164(8) 1.0286(2) 0.41500(12) 0.0205 1.0000 Uani . U . . . .
C63 C 0.43136(9) 0.9749(3) 0.45454(14) 0.0292 1.0000 Uani . U . . . .
C64 C 0.45063(11) 0.9190(3) 0.43123(17) 0.0365 1.0000 Uani . U . . . .
C65 C 0.43018(11) 0.9192(3) 0.36750(17) 0.0429 1.0000 Uani . U . . . .
C66 C 0.39127(11) 0.9749(4) 0.32727(16) 0.0483 1.0000 Uani . U . . . .
C67 C 0.37213(10) 1.0307(3) 0.35125(13) 0.0328 1.0000 Uani . U . . . .
Cu1 Cu 0.378332(12) 0.96891(3) 0.530415(18) 0.0194 1.0000 Uani . U . . . .
P2 P 0.36675(2) 1.08778(6) 0.45041(3) 0.0175 1.0000 Uani . U . . . .
O1 O 0.36419(6) 1.22238(16) 0.53784(8) 0.0192 1.0000 Uani . U . . . .
P1 P 0.33918(2) 1.01320(6) 0.56774(3) 0.0181 1.0000 Uani . U . . . .
P3 P 0.57598(2) 1.52787(7) 0.66004(4) 0.0262 1.0000 Uani . U . . . .
F2 F 0.60857(6) 1.51497(18) 0.64251(11) 0.0574 1.0000 Uani . U . . . .
F4 F 0.53534(6) 1.53370(17) 0.58709(8) 0.0416 1.0000 Uani . U . . . .
F5 F 0.61611(6) 1.5229(2) 0.73316(9) 0.0646 1.0000 Uani . U . . . .
F1 F 0.57038(6) 1.39719(16) 0.65950(10) 0.0476 1.0000 Uani . U . . . .
F3 F 0.58100(6) 1.65970(15) 0.66064(9) 0.0423 1.0000 Uani . U . . . .
F6 F 0.54326(6) 1.5430(2) 0.67801(10) 0.0551 1.0000 Uani . U . . . .
N2 N 0.39744(12) 0.8028(3) 0.52305(19) 0.0238 0.5000 Uani G U . . 1 .
N4 N 0.37698(12) 0.8006(3) 0.50631(19) 0.0214 0.5000 Uani G U . . 2 .
N1 N 0.44539(10) 0.9729(4) 0.60066(19) 0.0261 0.5000 Uani G U . . 1 .
N3 N 0.44615(8) 0.9273(3) 0.59571(16) 0.0150 0.5000 Uani G U . . 2 .
H11 H 0.4524 1.1224 0.6426 0.0320 0.5000 Uiso . . . . 1 .
H21 H 0.5270 1.1019 0.7269 0.0457 0.5000 Uiso . . . . 1 .
H31 H 0.5645 0.9407 0.7355 0.0526 0.5000 Uiso . . . . 1 .
H41 H 0.5275 0.8000 0.6597 0.0468 0.5000 Uiso . . . . 1 .
H71 H 0.4933 0.7153 0.5664 0.0405 0.5000 Uiso . . . . 1 .
H81 H 0.4492 0.5839 0.4876 0.0454 0.5000 Uiso . . . . 1 .
H91 H 0.3729 0.5896 0.4311 0.0447 0.5000 Uiso . . . . 1 .
H111 H 0.3185 0.7824 0.4677 0.0525 0.5000 Uiso . . . . 1 .
H112 H 0.3209 0.6539 0.4697 0.0525 0.5000 Uiso . . . . 1 .
H113 H 0.3059 0.7166 0.4087 0.0525 0.5000 Uiso . . . . 1 .
H121 H 0.4381 1.1174 0.6242 0.0400 0.5000 Uiso . . . . 2 .
H122 H 0.4856 1.1554 0.6532 0.0400 0.5000 Uiso . . . . 2 .
H123 H 0.4744 1.1086 0.6965 0.0400 0.5000 Uiso . . . . 2 .
H141 H 0.5441 0.9833 0.7232 0.0376 0.5000 Uiso . . . . 2 .
H151 H 0.5586 0.8074 0.7026 0.0477 0.5000 Uiso . . . . 2 .
H161 H 0.5026 0.7065 0.6148 0.0431 0.5000 Uiso . . . . 2 .
H191 H 0.4533 0.6515 0.5182 0.0392 0.5000 Uiso . . . . 2 .
H201 H 0.3919 0.5520 0.4373 0.0408 0.5000 Uiso . . . . 2 .
H211 H 0.3214 0.6083 0.4000 0.0376 0.5000 Uiso . . . . 2 .
H221 H 0.3123 0.7641 0.4437 0.0247 0.5000 Uiso . . . . 2 .
H251 H 0.3743 0.7211 0.7172 0.0302 1.0000 Uiso R . . . . .
H271 H 0.2691 0.9015 0.6645 0.0301 1.0000 Uiso R . . . . .
H291 H 0.2430 1.0423 0.5972 0.0379 1.0000 Uiso R . . . . .
H292 H 0.2777 1.1118 0.5985 0.0379 1.0000 Uiso R . . . . .
H293 H 0.2469 1.0326 0.5424 0.0379 1.0000 Uiso R . . . . .
H301 H 0.4126 0.7481 0.6794 0.0371 1.0000 Uiso R . . . . .
H302 H 0.4162 0.8700 0.6644 0.0371 1.0000 Uiso R . . . . .
H303 H 0.3861 0.7873 0.6098 0.0371 1.0000 Uiso R . . . . .
H311 H 0.2915 0.7594 0.7382 0.0442 1.0000 Uiso R . . . . .
H312 H 0.3417 0.7396 0.7829 0.0442 1.0000 Uiso R . . . . .
H313 H 0.3114 0.6575 0.7281 0.0442 1.0000 Uiso R . . . . .
H331 H 0.2711 0.8671 0.4877 0.0342 1.0000 Uiso R . . . . .
H341 H 0.2008 0.8755 0.3916 0.0433 1.0000 Uiso R . . . . .
H351 H 0.1721 1.0448 0.3412 0.0434 1.0000 Uiso R . . . . .
H361 H 0.2123 1.2060 0.3866 0.0388 1.0000 Uiso R . . . . .
H371 H 0.2827 1.2001 0.4834 0.0289 1.0000 Uiso R . . . . .
H391 H 0.3589 1.0919 0.6876 0.0277 1.0000 Uiso R . . . . .
H401 H 0.3967 1.2421 0.7536 0.0304 1.0000 Uiso R . . . . .
H411 H 0.4226 1.3818 0.7233 0.0316 1.0000 Uiso R . . . . .
H451 H 0.3799 1.5443 0.5526 0.0408 1.0000 Uiso R . . . . .
H452 H 0.3634 1.5195 0.5925 0.0408 1.0000 Uiso R . . . . .
H453 H 0.3481 1.4460 0.5346 0.0408 1.0000 Uiso R . . . . .
H461 H 0.4575 1.5342 0.6469 0.0476 1.0000 Uiso R . . . . .
H462 H 0.4419 1.5133 0.6882 0.0476 1.0000 Uiso R . . . . .
H463 H 0.4743 1.4315 0.6909 0.0476 1.0000 Uiso R . . . . .
H481 H 0.4744 1.4443 0.5927 0.0307 1.0000 Uiso R . . . . .
H491 H 0.4837 1.3574 0.5233 0.0328 1.0000 Uiso R . . . . .
H501 H 0.4389 1.2102 0.4608 0.0284 1.0000 Uiso R . . . . .
H551 H 0.2485 1.3484 0.2985 0.0275 1.0000 Uiso R . . . . .
H571 H 0.2188 1.0255 0.2683 0.0323 1.0000 Uiso R . . . . .
H591 H 0.2663 0.8919 0.3318 0.0379 1.0000 Uiso R . . . . .
H592 H 0.2992 0.9231 0.4027 0.0379 1.0000 Uiso R . . . . .
H593 H 0.3152 0.9136 0.3611 0.0379 1.0000 Uiso R . . . . .
H601 H 0.3136 1.4161 0.3693 0.0370 1.0000 Uiso R . . . . .
H602 H 0.3419 1.3563 0.4341 0.0370 1.0000 Uiso R . . . . .
H603 H 0.3530 1.3433 0.3870 0.0370 1.0000 Uiso R . . . . .
H611 H 0.1629 1.1539 0.2033 0.0479 1.0000 Uiso R . . . . .
H612 H 0.1667 1.2645 0.2361 0.0479 1.0000 Uiso R . . . . .
H613 H 0.1792 1.2601 0.1903 0.0479 1.0000 Uiso R . . . . .
H631 H 0.4458 0.9758 0.4988 0.0367 1.0000 Uiso R . . . . .
H641 H 0.4778 0.8816 0.4591 0.0457 1.0000 Uiso R . . . . .
H651 H 0.4427 0.8795 0.3510 0.0530 1.0000 Uiso R . . . . .
H661 H 0.3779 0.9771 0.2833 0.0570 1.0000 Uiso R . . . . .
H671 H 0.3452 1.0691 0.3233 0.0403 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.043611(2)
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 . 1.39570(7) yes
C1 . N1 . 1.39418(5) yes
C1 . H11 . 0.953 no
C2 . C3 . 1.39471(5) yes
C2 . H21 . 0.959 no
C3 . C4 . 1.39420(5) yes
C3 . H31 . 0.956 no
C4 . C5 . 1.39568(7) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.407(4) yes
C5 . N1 . 1.39469(5) yes
C6 . C7 . 1.391 yes
C6 . N2 . 1.39188(8) yes
C7 . C8 . 1.391 yes
C7 . H71 . 0.960 no
C8 . C9 . 1.39194(8) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.391 yes
C9 . H91 . 0.950 no
C10 . C11 . 1.49956(9) yes
C10 . N2 . 1.391 yes
C11 . H111 . 0.948 no
C11 . H112 . 0.950 no
C11 . H113 . 0.942 no
C12 . C13 . 1.51796(6) yes
C12 . H121 . 0.959 no
C12 . H122 . 0.950 no
C12 . H123 . 0.940 no
C13 . C14 . 1.39015(6) yes
C13 . N3 . 1.39032(5) yes
C14 . C15 . 1.39055(6) yes
C14 . H141 . 0.949 no
C15 . C16 . 1.39028(5) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.39012(6) yes
C16 . H161 . 0.951 no
C17 . C18 . 1.423(4) yes
C17 . N3 . 1.39057(6) yes
C18 . C19 . 1.392 yes
C18 . N4 . 1.39187(7) yes
C19 . C20 . 1.39144(5) yes
C19 . H191 . 0.955 no
C20 . C21 . 1.39187(7) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.392 yes
C21 . H211 . 0.945 no
C22 . N4 . 1.39144(5) yes
C22 . H221 . 0.945 no
C23 . C24 . 1.403(4) yes
C23 . C28 . 1.417(4) yes
C23 . P1 . 1.851(3) yes
C24 . C25 . 1.389(4) yes
C24 . C30 . 1.515(4) yes
C25 . C26 . 1.382(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.380(4) yes
C26 . C31 . 1.509(4) yes
C27 . C28 . 1.394(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.512(4) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.390(4) yes
C32 . C37 . 1.398(4) yes
C32 . P1 . 1.826(3) yes
C33 . C34 . 1.387(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.379(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.366(5) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.392(4) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.399(4) yes
C38 . C43 . 1.392(4) yes
C38 . P1 . 1.840(3) yes
C39 . C40 . 1.384(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.383(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.394(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.394(4) yes
C42 . C44 . 1.521(4) yes
C43 . O1 . 1.395(3) yes
C44 . C45 . 1.534(4) yes
C44 . C46 . 1.534(4) yes
C44 . C47 . 1.531(4) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . C48 . 1.390(4) yes
C47 . C52 . 1.383(4) yes
C48 . C49 . 1.387(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.381(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.399(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.394(4) yes
C51 . P2 . 1.822(3) yes
C52 . O1 . 1.404(3) yes
C53 . C54 . 1.409(4) yes
C53 . C58 . 1.413(4) yes
C53 . P2 . 1.854(3) yes
C54 . C55 . 1.404(4) yes
C54 . C60 . 1.512(4) yes
C55 . C56 . 1.375(4) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.377(4) yes
C56 . C61 . 1.512(4) yes
C57 . C58 . 1.394(4) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.506(4) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C60 . H603 . 0.950 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C62 . C63 . 1.380(4) yes
C62 . C67 . 1.378(4) yes
C62 . P2 . 1.836(3) yes
C63 . C64 . 1.388(4) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.370(4) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.374(5) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.397(4) yes
C66 . H661 . 0.950 no
C67 . H671 . 0.950 no
Cu1 . P2 . 2.3718(8) yes
Cu1 . P1 . 2.2993(7) yes
P3 . F2 . 1.5770(18) yes
P3 . F4 . 1.5938(17) yes
P3 . F5 . 1.5915(19) yes
P3 . F1 . 1.590(2) yes
P3 . F3 . 1.6009(19) yes
P3 . F6 . 1.5940(18) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 120.01 yes
C2 . C1 . H11 . 119.5 no
N1 . C1 . H11 . 120.5 no
C1 . C2 . C3 . 120.05 yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 119.939(3) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 120.012(3) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 124.6(3) yes
C4 . C5 . N1 . 120.05 yes
C6 . C5 . N1 . 115.3(3) yes
C5 . C6 . C7 . 122.3(3) yes
C5 . C6 . N2 . 117.5(3) yes
C7 . C6 . N2 . 120.036(4) yes
C6 . C7 . C8 . 119.966(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 119.3 no
C7 . C8 . C9 . 119.998(3) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . C10 . 120.03 yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 122.978(4) yes
C9 . C10 . N2 . 119.966(4) yes
C11 . C10 . N2 . 115.59 yes
C10 . C11 . H111 . 108.7 no
C10 . C11 . H112 . 108.8 no
H111 . C11 . H112 . 109.6 no
C10 . C11 . H113 . 109.2 no
H111 . C11 . H113 . 110.3 no
H112 . C11 . H113 . 110.1 no
C13 . C12 . H121 . 109.0 no
C13 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 108.7 no
C13 . C12 . H123 . 109.8 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 110.3 no
C12 . C13 . C14 . 122.64 yes
C12 . C13 . N3 . 117.29 yes
C14 . C13 . N3 . 119.98 yes
C13 . C14 . C15 . 120.00 yes
C13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.02 yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 119.983(4) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 123.3(3) yes
C16 . C17 . N3 . 120.00 yes
C18 . C17 . N3 . 116.7(3) yes
C17 . C18 . C19 . 122.6(3) yes
C17 . C18 . N4 . 116.8(3) yes
C19 . C18 . N4 . 120.02 yes
C18 . C19 . C20 . 119.99 yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 119.995(4) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 120.02 yes
C20 . C21 . H211 . 120.4 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . N4 . 119.99 yes
C21 . C22 . H221 . 120.7 no
N4 . C22 . H221 . 119.3 no
C24 . C23 . C28 . 118.8(2) yes
C24 . C23 . P1 . 119.8(2) yes
C28 . C23 . P1 . 121.2(2) yes
C23 . C24 . C25 . 120.1(3) yes
C23 . C24 . C30 . 122.8(2) yes
C25 . C24 . C30 . 117.1(3) yes
C24 . C25 . C26 . 121.9(3) yes
C24 . C25 . H251 . 119.1 no
C26 . C25 . H251 . 119.1 no
C25 . C26 . C27 . 117.9(3) yes
C25 . C26 . C31 . 120.8(3) yes
C27 . C26 . C31 . 121.3(3) yes
C26 . C27 . C28 . 122.7(3) yes
C26 . C27 . H271 . 118.4 no
C28 . C27 . H271 . 118.8 no
C23 . C28 . C27 . 118.6(3) yes
C23 . C28 . C29 . 125.1(2) yes
C27 . C28 . C29 . 116.2(2) yes
C28 . C29 . H291 . 109.8 no
C28 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C24 . C30 . H301 . 109.2 no
C24 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
C24 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C26 . C31 . H311 . 109.3 no
C26 . C31 . H312 . 109.8 no
H311 . C31 . H312 . 109.5 no
C26 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C33 . C32 . C37 . 119.3(2) yes
C33 . C32 . P1 . 115.9(2) yes
C37 . C32 . P1 . 124.6(2) yes
C32 . C33 . C34 . 120.5(3) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 119.8(3) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 120.3(3) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 120.9(3) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 119.5 no
C32 . C37 . C36 . 119.2(3) yes
C32 . C37 . H371 . 119.9 no
C36 . C37 . H371 . 120.9 no
C39 . C38 . C43 . 116.0(3) yes
C39 . C38 . P1 . 122.4(2) yes
C43 . C38 . P1 . 120.6(2) yes
C38 . C39 . C40 . 121.6(3) yes
C38 . C39 . H391 . 119.2 no
C40 . C39 . H391 . 119.2 no
C39 . C40 . C41 . 120.2(3) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C42 . 120.8(3) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C43 . 117.0(3) yes
C41 . C42 . C44 . 124.4(3) yes
C43 . C42 . C44 . 118.6(2) yes
C42 . C43 . C38 . 124.4(2) yes
C42 . C43 . O1 . 119.7(2) yes
C38 . C43 . O1 . 115.9(2) yes
C42 . C44 . C45 . 108.4(2) yes
C42 . C44 . C46 . 112.5(2) yes
C45 . C44 . C46 . 108.7(3) yes
C42 . C44 . C47 . 106.8(2) yes
C45 . C44 . C47 . 109.1(2) yes
C46 . C44 . C47 . 111.3(2) yes
C44 . C45 . H451 . 109.5 no
C44 . C45 . H452 . 109.6 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.3 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 110.1 no
C44 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 109.5 no
C44 . C46 . H463 . 109.2 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C44 . C47 . C48 . 125.2(3) yes
C44 . C47 . C52 . 118.3(2) yes
C48 . C47 . C52 . 116.4(3) yes
C47 . C48 . C49 . 121.1(3) yes
C47 . C48 . H481 . 119.2 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 120.7(3) yes
C48 . C49 . H491 . 119.5 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 120.4(3) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 119.7 no
C50 . C51 . C52 . 116.7(2) yes
C50 . C51 . P2 . 124.9(2) yes
C52 . C51 . P2 . 118.3(2) yes
C51 . C52 . C47 . 124.6(2) yes
C51 . C52 . O1 . 115.4(2) yes
C47 . C52 . O1 . 119.9(2) yes
C54 . C53 . C58 . 117.9(2) yes
C54 . C53 . P2 . 127.6(2) yes
C58 . C53 . P2 . 114.5(2) yes
C53 . C54 . C55 . 118.9(3) yes
C53 . C54 . C60 . 126.3(2) yes
C55 . C54 . C60 . 114.7(3) yes
C54 . C55 . C56 . 123.0(3) yes
C54 . C55 . H551 . 118.4 no
C56 . C55 . H551 . 118.5 no
C55 . C56 . C57 . 117.8(3) yes
C55 . C56 . C61 . 121.3(3) yes
C57 . C56 . C61 . 120.9(3) yes
C56 . C57 . C58 . 121.5(3) yes
C56 . C57 . H571 . 119.3 no
C58 . C57 . H571 . 119.1 no
C53 . C58 . C57 . 120.6(3) yes
C53 . C58 . C59 . 122.1(2) yes
C57 . C58 . C59 . 117.3(3) yes
C58 . C59 . H591 . 109.6 no
C58 . C59 . H592 . 109.1 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 109.7 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C54 . C60 . H601 . 109.9 no
C54 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 109.5 no
C54 . C60 . H603 . 109.0 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.5 no
C56 . C61 . H611 . 109.5 no
C56 . C61 . H612 . 109.5 no
H611 . C61 . H612 . 109.5 no
C56 . C61 . H613 . 109.4 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
C63 . C62 . C67 . 118.4(3) yes
C63 . C62 . P2 . 117.7(2) yes
C67 . C62 . P2 . 123.9(2) yes
C62 . C63 . C64 . 121.6(3) yes
C62 . C63 . H631 . 119.1 no
C64 . C63 . H631 . 119.2 no
C63 . C64 . C65 . 119.2(3) yes
C63 . C64 . H641 . 120.5 no
C65 . C64 . H641 . 120.3 no
C64 . C65 . C66 . 120.3(3) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 119.9 no
C65 . C66 . C67 . 120.0(3) yes
C65 . C66 . H661 . 119.8 no
C67 . C66 . H661 . 120.2 no
C66 . C67 . C62 . 120.4(3) yes
C66 . C67 . H671 . 119.7 no
C62 . C67 . H671 . 119.9 no
P2 . Cu1 . P1 . 115.20(3) yes
C53 . P2 . C62 . 103.50(12) yes
C53 . P2 . C51 . 107.93(12) yes
C62 . P2 . C51 . 102.05(12) yes
C53 . P2 . Cu1 . 125.88(9) yes
C62 . P2 . Cu1 . 110.35(10) yes
C51 . P2 . Cu1 . 104.78(9) yes
C52 . O1 . C43 . 114.66(19) yes
C23 . P1 . C38 . 100.79(12) yes
C23 . P1 . C32 . 102.57(12) yes
C38 . P1 . C32 . 110.44(13) yes
C23 . P1 . Cu1 . 127.75(9) yes
C38 . P1 . Cu1 . 111.87(8) yes
C32 . P1 . Cu1 . 102.66(8) yes
F2 . P3 . F4 . 90.62(11) yes
F2 . P3 . F5 . 90.24(12) yes
F4 . P3 . F5 . 179.10(12) yes
F2 . P3 . F1 . 91.46(12) yes
F4 . P3 . F1 . 90.31(11) yes
F5 . P3 . F1 . 89.95(12) yes
F2 . P3 . F3 . 89.43(11) yes
F4 . P3 . F3 . 89.51(11) yes
F5 . P3 . F3 . 90.22(12) yes
F1 . P3 . F3 . 179.10(12) yes
F2 . P3 . F6 . 179.07(13) yes
F4 . P3 . F6 . 89.56(11) yes
F5 . P3 . F6 . 89.58(12) yes
F1 . P3 . F6 . 89.46(12) yes
F3 . P3 . F6 . 89.66(12) yes
C6 . N2 . C10 . 120.00 yes
C6 . N2 . Cu1 . 108.82(17) yes
C10 . N2 . Cu1 . 127.2(2) yes
C18 . N4 . C22 . 119.99 yes
C18 . N4 . Cu1 . 109.5(2) yes
C22 . N4 . Cu1 . 126.9(2) yes
C5 . N1 . C1 . 119.941(3) yes
C5 . N1 . Cu1 . 114.9(2) yes
C1 . N1 . Cu1 . 124.7(2) yes
C17 . N3 . C13 . 120.01 yes
C17 . N3 . Cu1 . 111.33(15) yes
C13 . N3 . Cu1 . 128.52(15) 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
C1 . H121 . C43 . 167 1.16 2.51 3.648(5) yes
C12 . H121 . C43 . 144 0.96 2.51 3.331(5) yes
C1 . H121 . C52 . 138 1.16 2.58 3.537(5) yes
C12 . H121 . C52 . 133 0.96 2.58 3.315(5) yes
C29 . H293 . C32 . 121 0.95 2.38 2.977(5) yes
C29 . H293 . C33 . 137 0.95 2.58 3.340(5) yes
C30 . H303 . N2 . 145 0.95 2.59 3.416(5) yes
C30 . H303 . N4 . 156 0.95 2.56 3.444(5) yes
C37 . H371 . O1 . 126 0.95 2.54 3.190(5) yes
C39 . H391 . C28 . 129 0.95 2.59 3.277(5) yes
C60 . H602 . C52 . 139 0.95 2.46 3.241(5) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
4 0 2 x .
-8 0 8 x .
9 3 2 x .
10 0 2 x .
-8 2 2 x .
-6 4 1 x .
-2 0 6 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BRF120_123K
_database_code_depnum_ccdc_archive 'CCDC 1844062'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'BRF120_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                   38.341(2)
_cell_length_b                   11.8342(7)
_cell_length_c                   26.5208(14)
_cell_angle_alpha                90
_cell_angle_beta                 126.4524(19)
_cell_angle_gamma                90
_cell_volume                     9679.2(10)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 = C55 H52 Cu1 F6 N2 O1 P3 
# Dc =      1.41 Fooo =   4256.00 Mu =     21.26 M =   1027.49
# Found Formula = C55 H52 Cu1 F6 N2 O1 P3 
# Dc =      1.41 FOOO =   4256.00 Mu =     21.26 M =   1027.49

_chemical_formula_sum            'C55 H52 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C55 H52 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1027.49


_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4256
_exptl_absorpt_coefficient_mu    2.126

# Sheldrick geometric approximatio 0.81 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    '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            29726
_reflns_number_total             8726
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8726 
# Theoretical number of reflections is about 18418 


_diffrn_reflns_theta_min         4.001
_diffrn_reflns_theta_max         70.170
_diffrn_measured_fraction_theta_max 0.947

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -46
_reflns_limit_h_max              37
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.85
_refine_diff_density_max         0.40


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


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8682
_oxford_refine_ls_R_factor_ref   0.0362
_refine_ls_wR_factor_ref         0.0870
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_shift/su_max          0.0033437
_refine_ls_shift/su_mean         0.0000787


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8682
_refine_ls_R_factor_all          0.0362
_refine_ls_wR_factor_all         0.0870

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7795
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_gt          0.0851


_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: 
 2.40 3.19 0.887 
;

# 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 0.62501(6) 0.26287(14) 0.52603(8) 0.0255 1.0000 Uani . . . . . .
C2 C 0.60743(7) 0.34926(15) 0.54006(8) 0.0310 1.0000 Uani . . . . . .
C3 C 0.56292(7) 0.36154(15) 0.50290(9) 0.0333 1.0000 Uani . . . . . .
C4 C 0.53753(6) 0.28957(15) 0.45265(8) 0.0295 1.0000 Uani . . . . . .
C5 C 0.55745(5) 0.20398(14) 0.44169(7) 0.0225 1.0000 Uani . . . . . .
C6 C 0.53194(5) 0.11976(14) 0.39108(7) 0.0225 1.0000 Uani . . . . . .
C7 C 0.48830(6) 0.13541(17) 0.34172(9) 0.0320 1.0000 Uani . . . . . .
C8 C 0.46636(6) 0.05069(18) 0.29785(9) 0.0351 1.0000 Uani . . . . . .
C9 C 0.48820(6) -0.04740(16) 0.30341(8) 0.0305 1.0000 Uani . . . . . .
C10 C 0.53155(5) -0.05591(15) 0.35315(8) 0.0241 1.0000 Uani . . . . . .
C11 C 0.66971(5) 0.07858(12) 0.38441(7) 0.0171 1.0000 Uani . . . . . .
C12 C 0.63925(5) 0.16354(13) 0.34621(7) 0.0189 1.0000 Uani . . . . . .
C13 C 0.64250(5) 0.22130(13) 0.30342(7) 0.0215 1.0000 Uani . . . . . .
C14 C 0.67567(5) 0.19945(14) 0.29762(8) 0.0232 1.0000 Uani . . . . . .
C15 C 0.70579(5) 0.11737(15) 0.33593(8) 0.0241 1.0000 Uani . . . . . .
C16 C 0.70371(5) 0.05563(14) 0.37892(7) 0.0216 1.0000 Uani . . . . . .
C17 C 0.60235(5) 0.19563(15) 0.34900(8) 0.0258 1.0000 Uani . . . . . .
C18 C 0.67859(6) 0.26343(16) 0.25105(9) 0.0314 1.0000 Uani . . . . . .
C19 C 0.73757(6) -0.03564(15) 0.41482(8) 0.0287 1.0000 Uani . . . . . .
C20 C 0.71598(5) -0.02843(13) 0.50519(7) 0.0185 1.0000 Uani . . . . . .
C21 C 0.73420(5) -0.13173(14) 0.53442(7) 0.0221 1.0000 Uani . . . . . .
C22 C 0.77554(5) -0.13497(16) 0.59036(8) 0.0285 1.0000 Uani . . . . . .
C23 C 0.79895(6) -0.03569(18) 0.61795(8) 0.0322 1.0000 Uani . . . . . .
C24 C 0.78099(6) 0.06656(17) 0.58914(9) 0.0324 1.0000 Uani . . . . . .
C25 C 0.73954(5) 0.07083(15) 0.53322(8) 0.0247 1.0000 Uani . . . . . .
C26 C 0.64159(4) -0.13976(12) 0.38702(7) 0.0159 1.0000 Uani . . . . . .
C27 C 0.63338(5) -0.14741(13) 0.32796(7) 0.0191 1.0000 Uani . . . . . .
C28 C 0.61104(5) -0.23869(14) 0.28873(7) 0.0212 1.0000 Uani . . . . . .
C29 C 0.59569(5) -0.32379(13) 0.30664(7) 0.0199 1.0000 Uani . . . . . .
C30 C 0.60335(5) -0.32110(13) 0.36495(7) 0.0177 1.0000 Uani . . . . . .
C31 C 0.62702(4) -0.22914(12) 0.40416(6) 0.0154 1.0000 Uani . . . . . .
C32 C 0.58924(5) -0.41225(13) 0.38986(7) 0.0207 1.0000 Uani . . . . . .
C33 C 0.55139(7) -0.48300(16) 0.33713(9) 0.0341 1.0000 Uani . . . . . .
C34 C 0.62817(6) -0.49065(15) 0.43345(9) 0.0299 1.0000 Uani . . . . . .
C35 C 0.57731(5) -0.35248(13) 0.42871(7) 0.0185 1.0000 Uani . . . . . .
C36 C 0.54365(5) -0.38351(13) 0.43209(7) 0.0215 1.0000 Uani . . . . . .
C37 C 0.53773(5) -0.33006(14) 0.47293(8) 0.0235 1.0000 Uani . . . . . .
C38 C 0.56507(5) -0.24318(13) 0.51139(7) 0.0199 1.0000 Uani . . . . . .
C39 C 0.59809(5) -0.20626(12) 0.50761(7) 0.0167 1.0000 Uani . . . . . .
C40 C 0.60263(4) -0.26164(12) 0.46561(7) 0.0154 1.0000 Uani . . . . . .
C41 C 0.60782(5) -0.02263(12) 0.58434(7) 0.0177 1.0000 Uani . . . . . .
C42 C 0.56698(5) 0.02704(13) 0.54383(8) 0.0215 1.0000 Uani . . . . . .
C43 C 0.54780(6) 0.08481(14) 0.56698(9) 0.0279 1.0000 Uani . . . . . .
C44 C 0.56944(6) 0.09488(16) 0.63110(9) 0.0337 1.0000 Uani . . . . . .
C45 C 0.60920(6) 0.04279(17) 0.67146(9) 0.0336 1.0000 Uani . . . . . .
C46 C 0.62844(6) -0.01570(15) 0.64837(8) 0.0261 1.0000 Uani . . . . . .
C47 C 0.68628(5) -0.13115(13) 0.61658(7) 0.0167 1.0000 Uani . . . . . .
C48 C 0.71667(5) -0.04249(13) 0.64990(7) 0.0192 1.0000 Uani . . . . . .
C49 C 0.75855(5) -0.06686(15) 0.70231(8) 0.0246 1.0000 Uani . . . . . .
C50 C 0.77244(5) -0.17684(15) 0.72232(8) 0.0251 1.0000 Uani . . . . . .
C51 C 0.74258(5) -0.26270(14) 0.68915(7) 0.0217 1.0000 Uani . . . . . .
C52 C 0.69969(5) -0.24342(13) 0.63751(7) 0.0185 1.0000 Uani . . . . . .
C53 C 0.70543(5) 0.07950(13) 0.63073(8) 0.0235 1.0000 Uani . . . . . .
C54 C 0.81821(6) -0.20170(19) 0.77763(9) 0.0411 1.0000 Uani . . . . . .
C55 C 0.67114(5) -0.34677(14) 0.60999(8) 0.0264 1.0000 Uani . . . . . .
Cu1 Cu 0.620509(7) 0.031291(18) 0.468376(10) 0.0159 1.0000 Uani . . . . . .
P2 P 0.632432(11) -0.08361(3) 0.548805(16) 0.0142 1.0000 Uani . . . . . .
O1 O 0.63585(3) -0.22259(8) 0.46294(5) 0.0158 1.0000 Uani . . . . . .
P1 P 0.661124(11) -0.00882(3) 0.433658(16) 0.0142 1.0000 Uani . . . . . .
N3 N 0.55337(4) 0.02505(11) 0.39646(6) 0.0198 1.0000 Uani . . . . . .
N1 N 0.60096(4) 0.18974(11) 0.47879(6) 0.0205 1.0000 Uani . . . . . .
P3 P 0.425346(12) -0.52644(3) 0.342611(19) 0.0202 1.0000 Uani . . . . . .
F3 F 0.46563(3) -0.52752(8) 0.41563(4) 0.0263 1.0000 Uani . . . . . .
F4 F 0.42296(3) -0.66177(8) 0.34393(5) 0.0332 1.0000 Uani . . . . . .
F5 F 0.45835(4) -0.53888(11) 0.32432(5) 0.0415 1.0000 Uani . . . . . .
F1 F 0.39262(3) -0.51669(9) 0.36077(5) 0.0332 1.0000 Uani . . . . . .
F2 F 0.38544(3) -0.52584(9) 0.26974(5) 0.0348 1.0000 Uani . . . . . .
F6 F 0.42858(4) -0.39241(9) 0.34175(5) 0.0390 1.0000 Uani . . . . . .
H11 H 0.6559 0.2564 0.5512 0.0314 1.0000 Uiso R . . . . .
H21 H 0.6254 0.4003 0.5732 0.0391 1.0000 Uiso R . . . . .
H31 H 0.5495 0.4198 0.5109 0.0411 1.0000 Uiso R . . . . .
H41 H 0.5066 0.2959 0.4256 0.0384 1.0000 Uiso R . . . . .
H71 H 0.4742 0.2024 0.3376 0.0402 1.0000 Uiso R . . . . .
H81 H 0.4361 0.0600 0.2648 0.0422 1.0000 Uiso R . . . . .
H91 H 0.4735 -0.1047 0.2727 0.0392 1.0000 Uiso R . . . . .
H101 H 0.5471 -0.1215 0.3582 0.0301 1.0000 Uiso R . . . . .
H131 H 0.6205 0.2759 0.2771 0.0274 1.0000 Uiso R . . . . .
H151 H 0.7293 0.1029 0.3328 0.0301 1.0000 Uiso R . . . . .
H172 H 0.5839 0.2532 0.3186 0.0402 1.0000 Uiso R . . . . .
H171 H 0.6128 0.2207 0.3899 0.0413 1.0000 Uiso R . . . . .
H173 H 0.5843 0.1332 0.3410 0.0399 1.0000 Uiso R . . . . .
H181 H 0.7043 0.2433 0.2562 0.0491 1.0000 Uiso R . . . . .
H183 H 0.6800 0.3415 0.2602 0.0498 1.0000 Uiso R . . . . .
H182 H 0.6539 0.2476 0.2088 0.0510 1.0000 Uiso R . . . . .
H191 H 0.7494 -0.0580 0.3926 0.0461 1.0000 Uiso R . . . . .
H193 H 0.7611 -0.0078 0.4571 0.0460 1.0000 Uiso R . . . . .
H192 H 0.7254 -0.1039 0.4201 0.0447 1.0000 Uiso R . . . . .
H211 H 0.7195 -0.1987 0.5171 0.0291 1.0000 Uiso R . . . . .
H221 H 0.7870 -0.2090 0.6091 0.0353 1.0000 Uiso R . . . . .
H231 H 0.8270 -0.0389 0.6559 0.0417 1.0000 Uiso R . . . . .
H241 H 0.7968 0.1359 0.6065 0.0404 1.0000 Uiso R . . . . .
H251 H 0.7275 0.1406 0.5137 0.0306 1.0000 Uiso R . . . . .
H271 H 0.6440 -0.0891 0.3163 0.0246 1.0000 Uiso R . . . . .
H281 H 0.6077 -0.2436 0.2511 0.0276 1.0000 Uiso R . . . . .
H291 H 0.5799 -0.3839 0.2791 0.0255 1.0000 Uiso R . . . . .
H332 H 0.5441 -0.5404 0.3555 0.0533 1.0000 Uiso R . . . . .
H331 H 0.5598 -0.5224 0.3133 0.0532 1.0000 Uiso R . . . . .
H333 H 0.5255 -0.4336 0.3093 0.0526 1.0000 Uiso R . . . . .
H342 H 0.6216 -0.5510 0.4514 0.0475 1.0000 Uiso R . . . . .
H341 H 0.6362 -0.5269 0.4083 0.0477 1.0000 Uiso R . . . . .
H343 H 0.6525 -0.4457 0.4673 0.0463 1.0000 Uiso R . . . . .
H361 H 0.5254 -0.4435 0.4063 0.0271 1.0000 Uiso R . . . . .
H371 H 0.5153 -0.3512 0.4753 0.0291 1.0000 Uiso R . . . . .
H381 H 0.5607 -0.2088 0.5394 0.0244 1.0000 Uiso R . . . . .
H421 H 0.5531 0.0202 0.5005 0.0274 1.0000 Uiso R . . . . .
H431 H 0.5203 0.1202 0.5392 0.0353 1.0000 Uiso R . . . . .
H441 H 0.5564 0.1388 0.6460 0.0426 1.0000 Uiso R . . . . .
H451 H 0.6239 0.0468 0.7150 0.0432 1.0000 Uiso R . . . . .
H461 H 0.6552 -0.0505 0.6765 0.0327 1.0000 Uiso R . . . . .
H491 H 0.7779 -0.0057 0.7241 0.0304 1.0000 Uiso R . . . . .
H511 H 0.7520 -0.3382 0.7021 0.0263 1.0000 Uiso R . . . . .
H532 H 0.7298 0.1263 0.6562 0.0374 1.0000 Uiso R . . . . .
H531 H 0.6953 0.0914 0.5880 0.0389 1.0000 Uiso R . . . . .
H533 H 0.6825 0.1046 0.6329 0.0366 1.0000 Uiso R . . . . .
H542 H 0.8227 -0.2808 0.7773 0.0645 1.0000 Uiso R . . . . .
H541 H 0.8385 -0.1611 0.7752 0.0647 1.0000 Uiso R . . . . .
H543 H 0.8198 -0.1784 0.8136 0.0646 1.0000 Uiso R . . . . .
H552 H 0.6874 -0.4108 0.6386 0.0420 1.0000 Uiso R . . . . .
H551 H 0.6644 -0.3616 0.5690 0.0412 1.0000 Uiso R . . . . .
H553 H 0.6464 -0.3328 0.6081 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.042605(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 . 1.392(2) yes
C1 . N1 . 1.340(2) yes
C1 . H11 . 0.956 no
C2 . C3 . 1.381(3) yes
C2 . H21 . 0.944 no
C3 . C4 . 1.381(3) yes
C3 . H31 . 0.955 no
C4 . C5 . 1.399(2) yes
C4 . H41 . 0.956 no
C5 . C6 . 1.480(2) yes
C5 . N1 . 1.352(2) yes
C6 . C7 . 1.394(2) yes
C6 . N3 . 1.346(2) yes
C7 . C8 . 1.380(3) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.387(3) yes
C8 . H81 . 0.958 no
C9 . C10 . 1.381(2) yes
C9 . H91 . 0.947 no
C10 . N3 . 1.340(2) yes
C10 . H101 . 0.939 no
C11 . C12 . 1.413(2) yes
C11 . C16 . 1.421(2) yes
C11 . P1 . 1.8426(15) yes
C12 . C13 . 1.392(2) yes
C12 . C17 . 1.509(2) yes
C13 . C14 . 1.393(2) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.384(2) yes
C14 . C18 . 1.508(2) yes
C15 . C16 . 1.396(2) yes
C15 . H151 . 0.971 no
C16 . C19 . 1.513(2) yes
C17 . H172 . 0.967 no
C17 . H171 . 0.954 no
C17 . H173 . 0.945 no
C18 . H181 . 0.942 no
C18 . H183 . 0.948 no
C18 . H182 . 0.962 no
C19 . H191 . 0.969 no
C19 . H193 . 0.989 no
C19 . H192 . 0.984 no
C20 . C21 . 1.393(2) yes
C20 . C25 . 1.397(2) yes
C20 . P1 . 1.8262(16) yes
C21 . C22 . 1.386(2) yes
C21 . H211 . 0.921 no
C22 . C23 . 1.393(3) yes
C22 . H221 . 0.974 no
C23 . C24 . 1.377(3) yes
C23 . H231 . 0.940 no
C24 . C25 . 1.388(2) yes
C24 . H241 . 0.961 no
C25 . H251 . 0.938 no
C26 . C27 . 1.405(2) yes
C26 . C31 . 1.393(2) yes
C26 . P1 . 1.8415(15) yes
C27 . C28 . 1.387(2) yes
C27 . H271 . 0.940 no
C28 . C29 . 1.385(2) yes
C28 . H281 . 0.928 no
C29 . C30 . 1.392(2) yes
C29 . H291 . 0.939 no
C30 . C31 . 1.403(2) yes
C30 . C32 . 1.522(2) yes
C31 . O1 . 1.3869(17) yes
C32 . C33 . 1.533(2) yes
C32 . C34 . 1.541(2) yes
C32 . C35 . 1.527(2) yes
C33 . H332 . 0.969 no
C33 . H331 . 0.981 no
C33 . H333 . 1.002 no
C34 . H342 . 0.971 no
C34 . H341 . 0.985 no
C34 . H343 . 0.981 no
C35 . C36 . 1.395(2) yes
C35 . C40 . 1.388(2) yes
C36 . C37 . 1.385(2) yes
C36 . H361 . 0.945 no
C37 . C38 . 1.388(2) yes
C37 . H371 . 0.933 no
C38 . C39 . 1.398(2) yes
C38 . H381 . 0.944 no
C39 . C40 . 1.389(2) yes
C39 . P2 . 1.8232(15) yes
C40 . O1 . 1.3957(17) yes
C41 . C42 . 1.397(2) yes
C41 . C46 . 1.386(2) yes
C41 . P2 . 1.8320(15) yes
C42 . C43 . 1.386(2) yes
C42 . H421 . 0.939 no
C43 . C44 . 1.385(3) yes
C43 . H431 . 0.953 no
C44 . C45 . 1.382(3) yes
C44 . H441 . 0.954 no
C45 . C46 . 1.391(2) yes
C45 . H451 . 0.938 no
C46 . H461 . 0.932 no
C47 . C48 . 1.420(2) yes
C47 . C52 . 1.414(2) yes
C47 . P2 . 1.8439(15) yes
C48 . C49 . 1.393(2) yes
C48 . C53 . 1.506(2) yes
C49 . C50 . 1.387(2) yes
C49 . H491 . 0.948 no
C50 . C51 . 1.386(2) yes
C50 . C54 . 1.503(2) yes
C51 . C52 . 1.398(2) yes
C51 . H511 . 0.949 no
C52 . C55 . 1.509(2) yes
C53 . H532 . 0.941 no
C53 . H531 . 0.964 no
C53 . H533 . 0.961 no
C54 . H542 . 0.953 no
C54 . H541 . 0.949 no
C54 . H543 . 0.959 no
C55 . H552 . 0.988 no
C55 . H551 . 0.973 no
C55 . H553 . 0.934 no
Cu1 . P2 . 2.3344(4) yes
Cu1 . P1 . 2.2807(4) yes
Cu1 . N3 . 2.1060(13) yes
Cu1 . N1 . 2.0977(13) yes
P3 . F3 . 1.6066(10) yes
P3 . F4 . 1.6057(10) yes
P3 . F5 . 1.6085(11) yes
P3 . F1 . 1.5928(10) yes
P3 . F2 . 1.6007(10) yes
P3 . F6 . 1.5922(11) 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 . N1 . 123.42(16) yes
C2 . C1 . H11 . 117.9 no
N1 . C1 . H11 . 118.7 no
C1 . C2 . C3 . 118.44(17) yes
C1 . C2 . H21 . 121.2 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 119.17(16) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 119.23(17) yes
C3 . C4 . H41 . 121.6 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 121.85(15) yes
C4 . C5 . N1 . 121.91(16) yes
C6 . C5 . N1 . 116.15(14) yes
C5 . C6 . C7 . 122.66(15) yes
C5 . C6 . N3 . 115.57(14) yes
C7 . C6 . N3 . 121.76(16) yes
C6 . C7 . C8 . 119.05(17) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 119.43(16) yes
C7 . C8 . H81 . 119.2 no
C9 . C8 . H81 . 121.3 no
C8 . C9 . C10 . 118.07(17) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 122.3 no
C9 . C10 . N3 . 123.42(16) yes
C9 . C10 . H101 . 119.9 no
N3 . C10 . H101 . 116.6 no
C12 . C11 . C16 . 118.72(14) yes
C12 . C11 . P1 . 119.21(11) yes
C16 . C11 . P1 . 121.76(12) yes
C11 . C12 . C13 . 119.85(14) yes
C11 . C12 . C17 . 122.95(13) yes
C13 . C12 . C17 . 117.20(14) yes
C12 . C13 . C14 . 121.91(15) yes
C12 . C13 . H131 . 117.4 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 117.88(14) yes
C13 . C14 . C18 . 120.93(15) yes
C15 . C14 . C18 . 121.20(15) yes
C14 . C15 . C16 . 122.63(14) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 119.1 no
C11 . C16 . C15 . 119.00(15) yes
C11 . C16 . C19 . 124.63(15) yes
C15 . C16 . C19 . 116.32(14) yes
C12 . C17 . H172 . 112.3 no
C12 . C17 . H171 . 111.2 no
H172 . C17 . H171 . 109.5 no
C12 . C17 . H173 . 111.9 no
H172 . C17 . H173 . 106.8 no
H171 . C17 . H173 . 104.9 no
C14 . C18 . H181 . 109.6 no
C14 . C18 . H183 . 107.4 no
H181 . C18 . H183 . 108.3 no
C14 . C18 . H182 . 110.8 no
H181 . C18 . H182 . 110.0 no
H183 . C18 . H182 . 110.7 no
C16 . C19 . H191 . 110.4 no
C16 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.8 no
C16 . C19 . H192 . 111.9 no
H191 . C19 . H192 . 107.1 no
H193 . C19 . H192 . 107.7 no
C21 . C20 . C25 . 119.35(15) yes
C21 . C20 . P1 . 125.23(12) yes
C25 . C20 . P1 . 115.31(12) yes
C20 . C21 . C22 . 119.77(16) yes
C20 . C21 . H211 . 121.4 no
C22 . C21 . H211 . 118.8 no
C21 . C22 . C23 . 120.61(17) yes
C21 . C22 . H221 . 117.0 no
C23 . C22 . H221 . 122.4 no
C22 . C23 . C24 . 119.72(16) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.4 no
C23 . C24 . C25 . 120.16(17) yes
C23 . C24 . H241 . 121.3 no
C25 . C24 . H241 . 118.5 no
C20 . C25 . C24 . 120.39(17) yes
C20 . C25 . H251 . 119.7 no
C24 . C25 . H251 . 119.9 no
C27 . C26 . C31 . 116.57(13) yes
C27 . C26 . P1 . 122.36(11) yes
C31 . C26 . P1 . 120.11(11) yes
C26 . C27 . C28 . 121.05(14) yes
C26 . C27 . H271 . 117.6 no
C28 . C27 . H271 . 121.3 no
C27 . C28 . C29 . 120.53(14) yes
C27 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C30 . 120.79(14) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.5 no
C29 . C30 . C31 . 117.25(13) yes
C29 . C30 . C32 . 124.81(13) yes
C31 . C30 . C32 . 117.91(13) yes
C30 . C31 . C26 . 123.74(13) yes
C30 . C31 . O1 . 119.68(13) yes
C26 . C31 . O1 . 116.56(12) yes
C30 . C32 . C33 . 112.27(13) yes
C30 . C32 . C34 . 108.46(13) yes
C33 . C32 . C34 . 108.99(14) yes
C30 . C32 . C35 . 106.91(12) yes
C33 . C32 . C35 . 111.58(13) yes
C34 . C32 . C35 . 108.52(13) yes
C32 . C33 . H332 . 108.9 no
C32 . C33 . H331 . 110.6 no
H332 . C33 . H331 . 107.1 no
C32 . C33 . H333 . 109.9 no
H332 . C33 . H333 . 108.9 no
H331 . C33 . H333 . 111.4 no
C32 . C34 . H342 . 113.1 no
C32 . C34 . H341 . 107.9 no
H342 . C34 . H341 . 106.8 no
C32 . C34 . H343 . 109.3 no
H342 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 110.2 no
C32 . C35 . C36 . 125.52(14) yes
C32 . C35 . C40 . 118.05(13) yes
C36 . C35 . C40 . 116.40(14) yes
C35 . C36 . C37 . 121.20(14) yes
C35 . C36 . H361 . 117.9 no
C37 . C36 . H361 . 120.8 no
C36 . C37 . C38 . 120.67(14) yes
C36 . C37 . H371 . 121.1 no
C38 . C37 . H371 . 118.2 no
C37 . C38 . C39 . 119.97(14) yes
C37 . C38 . H381 . 119.2 no
C39 . C38 . H381 . 120.8 no
C38 . C39 . C40 . 117.39(13) yes
C38 . C39 . P2 . 124.61(12) yes
C40 . C39 . P2 . 117.79(11) yes
C39 . C40 . C35 . 124.22(13) yes
C39 . C40 . O1 . 115.91(12) yes
C35 . C40 . O1 . 119.84(13) yes
C42 . C41 . C46 . 118.68(14) yes
C42 . C41 . P2 . 117.04(12) yes
C46 . C41 . P2 . 124.10(12) yes
C41 . C42 . C43 . 120.93(16) yes
C41 . C42 . H421 . 117.7 no
C43 . C42 . H421 . 121.4 no
C42 . C43 . C44 . 119.86(16) yes
C42 . C43 . H431 . 120.7 no
C44 . C43 . H431 . 119.4 no
C43 . C44 . C45 . 119.54(16) yes
C43 . C44 . H441 . 118.5 no
C45 . C44 . H441 . 121.9 no
C44 . C45 . C46 . 120.67(16) yes
C44 . C45 . H451 . 120.6 no
C46 . C45 . H451 . 118.7 no
C45 . C46 . C41 . 120.23(16) yes
C45 . C46 . H461 . 119.2 no
C41 . C46 . H461 . 120.6 no
C48 . C47 . C52 . 118.53(13) yes
C48 . C47 . P2 . 114.25(11) yes
C52 . C47 . P2 . 127.22(11) yes
C47 . C48 . C49 . 120.07(15) yes
C47 . C48 . C53 . 122.27(14) yes
C49 . C48 . C53 . 117.66(14) yes
C48 . C49 . C50 . 121.93(15) yes
C48 . C49 . H491 . 118.1 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C51 . 117.44(15) yes
C49 . C50 . C54 . 121.15(16) yes
C51 . C50 . C54 . 121.42(16) yes
C50 . C51 . C52 . 123.32(15) yes
C50 . C51 . H511 . 117.9 no
C52 . C51 . H511 . 118.8 no
C47 . C52 . C51 . 118.66(14) yes
C47 . C52 . C55 . 125.57(13) yes
C51 . C52 . C55 . 115.75(14) yes
C48 . C53 . H532 . 111.1 no
C48 . C53 . H531 . 111.8 no
H532 . C53 . H531 . 107.0 no
C48 . C53 . H533 . 111.4 no
H532 . C53 . H533 . 109.0 no
H531 . C53 . H533 . 106.4 no
C50 . C54 . H542 . 107.2 no
C50 . C54 . H541 . 111.3 no
H542 . C54 . H541 . 109.6 no
C50 . C54 . H543 . 105.2 no
H542 . C54 . H543 . 112.8 no
H541 . C54 . H543 . 110.6 no
C52 . C55 . H552 . 107.7 no
C52 . C55 . H551 . 108.7 no
H552 . C55 . H551 . 110.3 no
C52 . C55 . H553 . 107.7 no
H552 . C55 . H553 . 109.6 no
H551 . C55 . H553 . 112.7 no
P2 . Cu1 . P1 . 115.955(15) yes
P2 . Cu1 . N3 . 106.11(4) yes
P1 . Cu1 . N3 . 112.80(4) yes
P2 . Cu1 . N1 . 106.96(4) yes
P1 . Cu1 . N1 . 128.49(4) yes
N3 . Cu1 . N1 . 79.07(5) yes
C47 . P2 . C41 . 103.85(7) yes
C47 . P2 . C39 . 109.45(7) yes
C41 . P2 . C39 . 102.28(7) yes
C47 . P2 . Cu1 . 124.50(5) yes
C41 . P2 . Cu1 . 111.07(5) yes
C39 . P2 . Cu1 . 103.68(5) yes
C40 . O1 . C31 . 114.70(11) yes
C11 . P1 . C26 . 99.72(7) yes
C11 . P1 . C20 . 103.13(7) yes
C26 . P1 . C20 . 110.39(7) yes
C11 . P1 . Cu1 . 128.45(5) yes
C26 . P1 . Cu1 . 110.10(5) yes
C20 . P1 . Cu1 . 104.38(5) yes
C6 . N3 . C10 . 118.26(14) yes
C6 . N3 . Cu1 . 114.05(11) yes
C10 . N3 . Cu1 . 127.31(11) yes
C5 . N1 . C1 . 117.77(14) yes
C5 . N1 . Cu1 . 113.48(11) yes
C1 . N1 . Cu1 . 126.81(11) yes
F3 . P3 . F4 . 89.55(5) yes
F3 . P3 . F5 . 89.87(6) yes
F4 . P3 . F5 . 88.88(6) yes
F3 . P3 . F1 . 90.11(6) yes
F4 . P3 . F1 . 90.02(6) yes
F5 . P3 . F1 . 178.91(7) yes
F3 . P3 . F2 . 179.56(6) yes
F4 . P3 . F2 . 90.27(6) yes
F5 . P3 . F2 . 89.72(6) yes
F1 . P3 . F2 . 90.30(6) yes
F3 . P3 . F6 . 89.88(6) yes
F4 . P3 . F6 . 178.99(6) yes
F5 . P3 . F6 . 90.28(7) yes
F1 . P3 . F6 . 90.81(6) yes
F2 . P3 . F6 . 90.29(6) 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
C27 . H271 . C16 . 133 0.94 2.53 3.247(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 3 2 x .
-10 0 8 x .
-7 1 7 x .
4 0 2 x .
-8 4 4 x .
-8 2 5 x .
-8 0 8 x .
10 0 0 x .
# looking for ARCHIVE-HKL.CIF 

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

data_BRF086_123K
_database_code_depnum_ccdc_archive 'CCDC 1844063'
_audit_update_record             
;
2018-05-18 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2017-05-31
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'BRF086_123K_1_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O  
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 233 54 ' '
2 0.034 0.939 0.236 8 0 ' '
3 0.966 0.061 0.764 8 0 ' '
_platon_squeeze_details          
;
this equates to 27 e-/formula which roughly equates to 0.5 DCM and 0.5 H2O per
formula unit.
ALL the formulae and numbers have been modified to keep this result into account
;


# start Validation Reply Form
_vrf_ABSMU01_BRF086_123K         
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: SQUEEZE procedure used to treat part of the solvent region,
see inside the cif file for details.
ALL the formulae aand numbrs have been modified to keep this result into account
;
_vrf_CHEMW01_BRF086_123K         
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: SQUEEZE procedure used to treat part of the solvent region,
see inside the cif file for details.
ALL the formulae aand numbrs have been modified to keep this result into account
;
_vrf_CHEMW03_BRF086_123K         
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE procedure used to treat part of the solvent region,
see inside the cif file for details.
ALL the formulae and numbers have been modified to keep this result into account
;
#end of refcif 


_cell_length_a                   10.7080(9)
_cell_length_b                   13.4475(12)
_cell_length_c                   22.167(2)
_cell_angle_alpha                73.142(6)
_cell_angle_beta                 79.483(6)
_cell_angle_gamma                86.606(6)
_cell_volume                     3003.4(5)

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

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


_cell_formula_units_Z            2

# Given Formula = C59.50 H62 Cl3 Cu1 F6 N2 O1.50 P3 
# Dc =      1.33 Fooo =   1248.00 Mu =     29.97 M =   1205.97
# Found Formula = C59 H60 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.28 FOOO =   1196.00 Mu =     25.69 M =   1154.50

_chemical_formula_sum            '[Cu(Me-bpy)(Xantphos)][PF6] 1.5(DCM) 0.5(H2O)'
_chemical_formula_moiety         'C59.50 H62 Cl3 Cu1 F6 N2 O1.50 P3'
_chemical_formula_weight         1205.97


_cell_measurement_reflns_used    9006
_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          0.080
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    2.997

# Sheldrick geometric approximatio 0.81 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            35561
_reflns_number_total             10903
_diffrn_reflns_av_R_equivalents  0.082
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10903 
# Theoretical number of reflections is about 23058 


_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         71.021
_diffrn_measured_fraction_theta_max 0.938

_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_full 0.956


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -12
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.95
_refine_diff_density_max         1.69


# 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>2.0\s(I)
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     784
_refine_ls_number_parameters     700
_oxford_refine_ls_R_factor_ref   0.1178
_refine_ls_wR_factor_ref         0.1151
_refine_ls_goodness_of_fit_ref   1.0317
_refine_ls_shift/su_max          0.0186510
_refine_ls_shift/su_mean         0.0003975


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10879
_refine_ls_R_factor_all          0.1490
_refine_ls_wR_factor_all         0.1470

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7619
_refine_ls_R_factor_gt           0.1178
_refine_ls_wR_factor_gt          0.1151

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


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.943 1.09 0.453 
;

# 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 0.37673(8) 0.56961(7) 0.19140(4) 0.0376 1.0000 Uani . U . . . .
O1 O 0.2539(4) 0.7298(3) 0.2712(2) 0.0414 1.0000 Uani . U . . . .
N1 N 0.4094(5) 0.4843(4) 0.1261(2) 0.0398 1.0000 Uani . U . . . .
N2 N 0.5471(4) 0.4971(4) 0.2124(2) 0.0386 1.0000 Uani . U . . . .
P1 P 0.39048(15) 0.74368(12) 0.14274(7) 0.0378 1.0000 Uani . U . . . .
P2 P 0.20260(14) 0.52638(13) 0.26769(8) 0.0387 1.0000 Uani . U . . . .
P3 P 0.0000 0.5000 0.0000 0.0682 1.0000 Uani S U . . . .
P4 P 0.5779(5) 0.1852(4) 0.3966(2) 0.1124 0.5000 Uani D U . . . .
C1 C 0.2703(6) 0.6995(6) 0.3825(3) 0.0484 1.0000 Uani . U . . . .
C3 C 0.0568(6) 0.5928(5) 0.2447(3) 0.0398 1.0000 Uani . U . . . .
C4 C 0.0235(6) 0.5902(5) 0.1876(3) 0.0421 1.0000 Uani . U . . . .
C5 C -0.0815(6) 0.6421(6) 0.1677(3) 0.0487 1.0000 Uani . U . . . .
C6 C -0.1549(6) 0.6993(5) 0.2019(4) 0.0505 1.0000 Uani . U . . . .
C7 C -0.1256(6) 0.7038(5) 0.2597(3) 0.0473 1.0000 Uani . U . . . .
C8 C -0.0208(6) 0.6509(5) 0.2810(3) 0.0436 1.0000 Uani . U . . . .
C9 C 0.2158(6) 0.5604(5) 0.3405(3) 0.0421 1.0000 Uani . U . . . .
C10 C 0.2092(5) 0.4917(5) 0.4009(3) 0.0403 1.0000 Uani . U . . . .
C11 C 0.2350(6) 0.5221(6) 0.4528(3) 0.0474 1.0000 Uani . U . . . .
C12 C 0.2338(7) 0.4425(7) 0.5180(3) 0.0578 1.0000 Uani . U . . . .
C13 C 0.2183(12) 0.4958(8) 0.5707(4) 0.0935 1.0000 Uani . U . . . .
C14 C 0.3566(11) 0.3796(13) 0.5169(6) 0.1364 1.0000 Uani . U . . . .
C15 C 0.1180(9) 0.3696(7) 0.5346(4) 0.0707 1.0000 Uani . U . . . .
C16 C 0.2642(6) 0.6271(6) 0.4413(3) 0.0467 1.0000 Uani . U . . . .
C17 C 0.2464(6) 0.6632(5) 0.3320(3) 0.0408 1.0000 Uani . U . . . .
C19 C 0.3530(6) 0.8028(5) 0.2543(3) 0.0429 1.0000 Uani . U . . . .
C20 C 0.4172(6) 0.8241(5) 0.1932(3) 0.0409 1.0000 Uani . U . . . .
C22 C 0.5199(6) 0.7851(5) 0.0738(3) 0.0382 1.0000 Uani . U . . . .
C23 C 0.5083(6) 0.8650(5) 0.0194(3) 0.0411 1.0000 Uani . U . . . .
C24 C 0.6112(6) 0.8940(5) -0.0298(3) 0.0456 1.0000 Uani . U . . . .
C25 C 0.7277(6) 0.8449(5) -0.0238(3) 0.0457 1.0000 Uani . U . . . .
C26 C 0.7397(6) 0.7647(5) 0.0301(3) 0.0464 1.0000 Uani . U . . . .
C27 C 0.6349(6) 0.7333(5) 0.0788(3) 0.0434 1.0000 Uani . U . . . .
C28 C 0.2485(6) 0.8021(5) 0.1097(3) 0.0426 1.0000 Uani . U . . . .
C29 C 0.2153(6) 0.7637(6) 0.0618(3) 0.0472 1.0000 Uani . U . . . .
C30 C 0.1084(7) 0.8046(6) 0.0353(3) 0.0517 1.0000 Uani . U . . . .
C31 C 0.0370(7) 0.8775(6) 0.0549(4) 0.0560 1.0000 Uani . U . . . .
C32 C 0.0682(7) 0.9148(6) 0.1044(4) 0.0548 1.0000 Uani . U . . . .
C33 C 0.1747(6) 0.8765(5) 0.1299(3) 0.0454 1.0000 Uani . U . . . .
C34 C 0.5146(6) 0.8995(5) 0.1750(3) 0.0412 1.0000 Uani . U . . . .
C35 C 0.5412(6) 0.9485(5) 0.2193(3) 0.0450 1.0000 Uani . U . . . .
C36 C 0.6469(8) 1.0299(5) 0.2006(4) 0.0581 1.0000 Uani . U . . . .
C37 C 0.5932(12) 1.1265(7) 0.2189(6) 0.1006 1.0000 Uani . U . . . .
C38 C 0.7004(10) 1.0612(8) 0.1300(4) 0.0878 1.0000 Uani . U . . . .
C39 C 0.7510(10) 0.9876(9) 0.2401(6) 0.1083 1.0000 Uani . U . . . .
C40 C 0.4736(7) 0.9205(5) 0.2805(3) 0.0487 1.0000 Uani . U . . . .
C41 C 0.3764(7) 0.8479(5) 0.3003(3) 0.0471 1.0000 Uani . U . . . .
C42 C 0.2932(8) 0.8145(6) 0.3671(4) 0.0576 1.0000 Uani . U . . . .
C43 C 0.3577(10) 0.8397(7) 0.4176(4) 0.0725 1.0000 Uani . U . . . .
C44 C 0.1670(9) 0.8723(7) 0.3645(4) 0.0711 1.0000 Uani . U . . . .
C45 C 0.1588(6) 0.3883(5) 0.3004(3) 0.0436 1.0000 Uani . U . . . .
C46 C 0.2551(7) 0.3167(6) 0.3025(4) 0.0552 1.0000 Uani . U . . . .
C47 C 0.2256(8) 0.2129(7) 0.3318(5) 0.0714 1.0000 Uani . U . . . .
C48 C 0.1025(8) 0.1824(6) 0.3573(4) 0.0687 1.0000 Uani . U . . . .
C49 C 0.0080(7) 0.2525(6) 0.3542(4) 0.0605 1.0000 Uani . U . . . .
C50 C 0.0322(6) 0.3589(6) 0.3257(4) 0.0529 1.0000 Uani . U . . . .
C52 C 0.6096(6) 0.5018(5) 0.2582(3) 0.0445 1.0000 Uani . U . . . .
C53 C 0.5484(6) 0.5660(6) 0.3015(3) 0.0526 1.0000 Uani . U . . . .
C54 C 0.7266(7) 0.4515(6) 0.2655(4) 0.0518 1.0000 Uani . U . . . .
C55 C 0.7818(6) 0.3993(6) 0.2232(4) 0.0566 1.0000 Uani . U . . . .
C56 C 0.7168(6) 0.3935(5) 0.1750(4) 0.0486 1.0000 Uani . U . . . .
C57 C 0.6003(6) 0.4403(5) 0.1722(3) 0.0400 1.0000 Uani . U . . . .
C58 C 0.5196(6) 0.4321(5) 0.1246(3) 0.0395 1.0000 Uani . U . . . .
C60 C 0.3317(6) 0.4751(5) 0.0871(3) 0.0436 1.0000 Uani . U . . . .
C61 C 0.3602(7) 0.4148(5) 0.0449(3) 0.0503 1.0000 Uani . U . . . .
C62 C 0.4725(7) 0.3620(5) 0.0438(4) 0.0519 1.0000 Uani . U . . . .
C63 C 0.5540(6) 0.3708(5) 0.0837(3) 0.0477 1.0000 Uani . U . . . .
C65 C 0.1487(10) 0.2225(8) 0.1744(6) 0.0873 1.0000 Uani . U . . . .
Cl1 Cl 0.2510(5) 0.1172(4) 0.19466(18) 0.1518 1.0000 Uani . U . . . .
Cl2 Cl 0.0031(3) 0.1863(4) 0.1697(3) 0.1593 1.0000 Uani . U . . . .
F1 F 0.1062(9) 0.5785(7) -0.0092(5) 0.1610 1.0000 Uani . U . . . .
F2 F -0.1079(7) 0.5533(9) 0.0330(5) 0.1761 1.0000 Uani . U . . . .
F3 F -0.0399(7) 0.5537(9) -0.0663(4) 0.1620 1.0000 Uani . U . . . .
F4 F 0.4503(8) 0.2040(9) 0.4381(5) 0.2038 0.5000 Uani D U . . . .
F5 F 0.5365(8) 0.2631(6) 0.3365(4) 0.1062 0.5000 Uani D U . . . .
F6 F 0.5164(7) 0.0948(5) 0.3815(4) 0.0932 0.5000 Uani D U . . . .
F7 F 0.7060(5) 0.1665(7) 0.3548(5) 0.1295 0.5000 Uani D U . . . .
F8 F 0.6201(12) 0.1070(7) 0.4561(4) 0.2169 0.5000 Uani D U . . . .
F9 F 0.6396(10) 0.2758(6) 0.4113(4) 0.1543 0.5000 Uani D U . . . .
H41 H 0.0743 0.5513 0.1626 0.0538 1.0000 Uiso R . . . . .
H51 H -0.1037 0.6384 0.1288 0.0612 1.0000 Uiso R . . . . .
H61 H -0.2269 0.7361 0.1869 0.0626 1.0000 Uiso R . . . . .
H71 H -0.1765 0.7434 0.2843 0.0583 1.0000 Uiso R . . . . .
H81 H -0.0007 0.6533 0.3206 0.0544 1.0000 Uiso R . . . . .
H101 H 0.1862 0.4217 0.4074 0.0499 1.0000 Uiso R . . . . .
H131 H 0.2176 0.4455 0.6110 0.1139 1.0000 Uiso R . . . . .
H132 H 0.2865 0.5426 0.5628 0.1139 1.0000 Uiso R . . . . .
H133 H 0.1402 0.5332 0.5711 0.1139 1.0000 Uiso R . . . . .
H141 H 0.3569 0.3298 0.5573 0.1613 1.0000 Uiso R . . . . .
H142 H 0.4273 0.4245 0.5073 0.1613 1.0000 Uiso R . . . . .
H143 H 0.3620 0.3450 0.4847 0.1613 1.0000 Uiso R . . . . .
H151 H 0.1180 0.3204 0.5753 0.0849 1.0000 Uiso R . . . . .
H152 H 0.0425 0.4102 0.5358 0.0849 1.0000 Uiso R . . . . .
H153 H 0.1221 0.3342 0.5030 0.0849 1.0000 Uiso R . . . . .
H161 H 0.2824 0.6490 0.4758 0.0581 1.0000 Uiso R . . . . .
H231 H 0.4288 0.8994 0.0155 0.0507 1.0000 Uiso R . . . . .
H241 H 0.6029 0.9482 -0.0674 0.0557 1.0000 Uiso R . . . . .
H251 H 0.7991 0.8667 -0.0567 0.0549 1.0000 Uiso R . . . . .
H261 H 0.8192 0.7303 0.0338 0.0565 1.0000 Uiso R . . . . .
H271 H 0.6423 0.6770 0.1155 0.0536 1.0000 Uiso R . . . . .
H291 H 0.2648 0.7108 0.0480 0.0589 1.0000 Uiso R . . . . .
H301 H 0.0863 0.7802 0.0025 0.0636 1.0000 Uiso R . . . . .
H311 H -0.0354 0.9045 0.0362 0.0683 1.0000 Uiso R . . . . .
H321 H 0.0169 0.9661 0.1191 0.0677 1.0000 Uiso R . . . . .
H331 H 0.1972 0.9020 0.1622 0.0564 1.0000 Uiso R . . . . .
H341 H 0.5613 0.9175 0.1327 0.0504 1.0000 Uiso R . . . . .
H371 H 0.6573 1.1778 0.2076 0.1192 1.0000 Uiso R . . . . .
H372 H 0.5631 1.1091 0.2637 0.1192 1.0000 Uiso R . . . . .
H373 H 0.5249 1.1530 0.1967 0.1192 1.0000 Uiso R . . . . .
H381 H 0.7651 1.1114 0.1210 0.1039 1.0000 Uiso R . . . . .
H382 H 0.6350 1.0895 0.1061 0.1039 1.0000 Uiso R . . . . .
H383 H 0.7355 1.0013 0.1185 0.1039 1.0000 Uiso R . . . . .
H391 H 0.8178 1.0364 0.2294 0.1244 1.0000 Uiso R . . . . .
H392 H 0.7153 0.9744 0.2841 0.1244 1.0000 Uiso R . . . . .
H393 H 0.7835 0.9247 0.2318 0.1244 1.0000 Uiso R . . . . .
H401 H 0.4942 0.9515 0.3109 0.0588 1.0000 Uiso R . . . . .
H431 H 0.3052 0.8191 0.4585 0.0902 1.0000 Uiso R . . . . .
H432 H 0.3740 0.9121 0.4062 0.0902 1.0000 Uiso R . . . . .
H433 H 0.4358 0.8023 0.4189 0.0902 1.0000 Uiso R . . . . .
H441 H 0.1148 0.8521 0.4055 0.0891 1.0000 Uiso R . . . . .
H442 H 0.1822 0.9449 0.3525 0.0891 1.0000 Uiso R . . . . .
H443 H 0.1255 0.8565 0.3341 0.0891 1.0000 Uiso R . . . . .
H461 H 0.3398 0.3383 0.2839 0.0667 1.0000 Uiso R . . . . .
H471 H 0.2919 0.1625 0.3347 0.0852 1.0000 Uiso R . . . . .
H481 H 0.0840 0.1108 0.3770 0.0830 1.0000 Uiso R . . . . .
H491 H -0.0766 0.2295 0.3719 0.0743 1.0000 Uiso R . . . . .
H501 H -0.0343 0.4092 0.3233 0.0646 1.0000 Uiso R . . . . .
H531 H 0.6001 0.5644 0.3323 0.0676 1.0000 Uiso R . . . . .
H532 H 0.5391 0.6358 0.2766 0.0676 1.0000 Uiso R . . . . .
H533 H 0.4672 0.5384 0.3226 0.0676 1.0000 Uiso R . . . . .
H541 H 0.7669 0.4545 0.2997 0.0638 1.0000 Uiso R . . . . .
H551 H 0.8626 0.3670 0.2264 0.0693 1.0000 Uiso R . . . . .
H561 H 0.7524 0.3575 0.1448 0.0578 1.0000 Uiso R . . . . .
H601 H 0.2534 0.5123 0.0881 0.0536 1.0000 Uiso R . . . . .
H611 H 0.3032 0.4106 0.0175 0.0618 1.0000 Uiso R . . . . .
H621 H 0.4941 0.3194 0.0159 0.0622 1.0000 Uiso R . . . . .
H631 H 0.6331 0.3348 0.0832 0.0572 1.0000 Uiso R . . . . .
H651 H 0.1403 0.2588 0.2058 0.1100 1.0000 Uiso R . . . . .
H652 H 0.1846 0.2671 0.1339 0.1100 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.065(5) yes
Cu1 . N2 . 2.081(5) yes
Cu1 . P1 . 2.2766(19) yes
Cu1 . P2 . 2.2542(18) yes
O1 . C17 . 1.376(8) yes
O1 . C19 . 1.413(7) yes
N1 . C58 . 1.337(8) yes
N1 . C60 . 1.339(8) yes
N2 . C52 . 1.333(8) yes
N2 . C57 . 1.364(8) yes
P1 . C20 . 1.833(6) yes
P1 . C22 . 1.841(6) yes
P1 . C28 . 1.843(7) yes
P2 . C3 . 1.832(6) yes
P2 . C9 . 1.831(6) yes
P2 . C45 . 1.841(7) yes
P3 . F3 2_565 1.562(7) yes
P3 . F1 2_565 1.542(6) yes
P3 . F2 2_565 1.510(7) yes
P3 . F1 . 1.542(6) yes
P3 . F2 . 1.510(7) yes
P3 . F3 . 1.562(7) yes
P4 . F4 . 1.553(4) yes
P4 . F5 . 1.556(4) yes
P4 . F6 . 1.560(3) yes
P4 . F7 . 1.560(4) yes
P4 . F8 . 1.550(4) yes
P4 . F9 . 1.560(4) yes
C1 . C16 . 1.375(10) yes
C1 . C17 . 1.411(8) yes
C1 . C42 . 1.509(10) yes
C3 . C4 . 1.386(9) yes
C3 . C8 . 1.412(10) yes
C4 . C5 . 1.363(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.354(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.393(10) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.376(9) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.381(9) yes
C9 . C17 . 1.391(9) yes
C10 . C11 . 1.403(9) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.527(10) yes
C11 . C16 . 1.404(10) yes
C12 . C13 . 1.519(12) yes
C12 . C14 . 1.521(14) yes
C12 . C15 . 1.549(10) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C19 . C20 . 1.359(9) yes
C19 . C41 . 1.394(8) yes
C20 . C34 . 1.418(8) yes
C22 . C23 . 1.382(9) yes
C22 . C27 . 1.385(9) yes
C23 . C24 . 1.387(9) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.386(10) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.379(10) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.397(9) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C28 . C29 . 1.412(9) yes
C28 . C33 . 1.367(10) yes
C29 . C30 . 1.393(10) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.331(11) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.427(11) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.373(10) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C34 . C35 . 1.407(8) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.537(9) yes
C35 . C40 . 1.372(10) yes
C36 . C37 . 1.522(12) yes
C36 . C38 . 1.508(12) yes
C36 . C39 . 1.525(12) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . C41 . 1.392(9) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.539(10) yes
C42 . C43 . 1.541(9) yes
C42 . C44 . 1.521(12) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . C46 . 1.366(10) yes
C45 . C50 . 1.401(9) yes
C46 . C47 . 1.386(11) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.373(12) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.339(12) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.405(11) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C52 . C53 . 1.510(10) yes
C52 . C54 . 1.400(10) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . C55 . 1.361(11) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.399(10) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.368(9) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.510(8) yes
C58 . C63 . 1.384(9) yes
C60 . C61 . 1.391(9) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.360(10) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.383(10) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C65 . Cl1 . 1.742(11) yes
C65 . Cl2 . 1.690(10) yes
C65 . H651 . 0.950 no
C65 . H652 . 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
N1 . Cu1 . N2 . 80.1(2) yes
N1 . Cu1 . P1 . 112.08(15) yes
N2 . Cu1 . P1 . 114.92(14) yes
N1 . Cu1 . P2 . 115.93(14) yes
N2 . Cu1 . P2 . 117.35(15) yes
P1 . Cu1 . P2 . 112.70(7) yes
C17 . O1 . C19 . 113.8(4) yes
Cu1 . N1 . C58 . 114.9(4) yes
Cu1 . N1 . C60 . 126.9(5) yes
C58 . N1 . C60 . 118.2(5) yes
Cu1 . N2 . C52 . 128.3(5) yes
Cu1 . N2 . C57 . 114.0(4) yes
C52 . N2 . C57 . 117.7(6) yes
Cu1 . P1 . C20 . 115.7(2) yes
Cu1 . P1 . C22 . 115.9(2) yes
C20 . P1 . C22 . 102.1(3) yes
Cu1 . P1 . C28 . 114.46(19) yes
C20 . P1 . C28 . 103.9(3) yes
C22 . P1 . C28 . 103.0(3) yes
Cu1 . P2 . C3 . 114.3(2) yes
Cu1 . P2 . C9 . 112.67(19) yes
C3 . P2 . C9 . 103.6(3) yes
Cu1 . P2 . C45 . 118.5(2) yes
C3 . P2 . C45 . 104.6(3) yes
C9 . P2 . C45 . 101.4(3) yes
F3 2_565 P3 . F1 2_565 94.3(5) yes
F3 2_565 P3 . F2 2_565 90.8(6) yes
F1 2_565 P3 . F2 2_565 98.7(6) yes
F3 2_565 P3 . F1 . 85.7(5) yes
F1 2_565 P3 . F1 . 179.993 yes
F2 2_565 P3 . F1 . 81.3(6) yes
F3 2_565 P3 . F2 . 89.2(6) yes
F1 2_565 P3 . F2 . 81.3(6) yes
F2 2_565 P3 . F2 . 179.992 yes
F1 . P3 . F2 . 98.7(6) yes
F3 2_565 P3 . F3 . 179.993 yes
F1 2_565 P3 . F3 . 85.7(5) yes
F2 2_565 P3 . F3 . 89.2(6) yes
F1 . P3 . F3 . 94.3(5) yes
F2 . P3 . F3 . 90.8(6) yes
F4 . P4 . F5 . 90.2(3) yes
F4 . P4 . F6 . 90.1(3) yes
F5 . P4 . F6 . 89.8(2) yes
F4 . P4 . F7 . 179.9(3) yes
F5 . P4 . F7 . 89.7(3) yes
F6 . P4 . F7 . 90.0(3) yes
F4 . P4 . F8 . 90.4(2) yes
F5 . P4 . F8 . 179.4(3) yes
F6 . P4 . F8 . 90.0(3) yes
F7 . P4 . F8 . 89.8(3) yes
F4 . P4 . F9 . 90.1(3) yes
F5 . P4 . F9 . 90.0(2) yes
F6 . P4 . F9 . 179.7(3) yes
F7 . P4 . F9 . 89.8(3) yes
F8 . P4 . F9 . 90.2(2) yes
C16 . C1 . C17 . 116.5(6) yes
C16 . C1 . C42 . 126.8(6) yes
C17 . C1 . C42 . 116.6(6) yes
P2 . C3 . C4 . 118.8(5) yes
P2 . C3 . C8 . 123.1(5) yes
C4 . C3 . C8 . 118.0(6) yes
C3 . C4 . C5 . 120.6(6) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 121.5(6) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 120.0(6) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 119.3(7) yes
C6 . C7 . H71 . 120.8 no
C8 . C7 . H71 . 119.8 no
C3 . C8 . C7 . 120.5(6) yes
C3 . C8 . H81 . 119.7 no
C7 . C8 . H81 . 119.7 no
P2 . C9 . C10 . 125.7(5) yes
P2 . C9 . C17 . 115.8(5) yes
C10 . C9 . C17 . 118.2(5) yes
C9 . C10 . C11 . 122.1(6) yes
C9 . C10 . H101 . 118.8 no
C11 . C10 . H101 . 119.2 no
C10 . C11 . C12 . 120.5(6) yes
C10 . C11 . C16 . 117.0(6) yes
C12 . C11 . C16 . 122.4(6) yes
C11 . C12 . C13 . 110.8(7) yes
C11 . C12 . C14 . 109.4(7) yes
C13 . C12 . C14 . 110.2(9) yes
C11 . C12 . C15 . 110.4(6) yes
C13 . C12 . C15 . 105.8(7) yes
C14 . C12 . C15 . 110.2(9) yes
C12 . C13 . H131 . 110.0 no
C12 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 108.7 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 110.1 no
C12 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 108.3 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.9 no
C12 . C15 . H152 . 108.8 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C1 . 123.6(6) yes
C11 . C16 . H161 . 118.2 no
C1 . C16 . H161 . 118.3 no
C1 . C17 . C9 . 122.6(6) yes
C1 . C17 . O1 . 120.4(6) yes
C9 . C17 . O1 . 117.0(5) yes
O1 . C19 . C20 . 116.4(5) yes
O1 . C19 . C41 . 118.3(6) yes
C20 . C19 . C41 . 125.3(6) yes
P1 . C20 . C19 . 119.3(4) yes
P1 . C20 . C34 . 123.2(5) yes
C19 . C20 . C34 . 116.9(5) yes
P1 . C22 . C23 . 123.7(5) yes
P1 . C22 . C27 . 116.7(5) yes
C23 . C22 . C27 . 119.6(6) yes
C22 . C23 . C24 . 120.5(6) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.9(6) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 119.9(6) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.0(6) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C22 . 120.0(6) yes
C26 . C27 . H271 . 120.3 no
C22 . C27 . H271 . 119.8 no
P1 . C28 . C29 . 116.3(5) yes
P1 . C28 . C33 . 123.8(5) yes
C29 . C28 . C33 . 119.8(6) yes
C28 . C29 . C30 . 118.8(7) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 120.5 no
C29 . C30 . C31 . 121.2(7) yes
C29 . C30 . H301 . 119.4 no
C31 . C30 . H301 . 119.4 no
C30 . C31 . C32 . 120.3(7) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.7 no
C31 . C32 . C33 . 118.9(7) yes
C31 . C32 . H321 . 120.8 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C28 . 120.8(6) yes
C32 . C33 . H331 . 119.6 no
C28 . C33 . H331 . 119.6 no
C20 . C34 . C35 . 120.3(6) yes
C20 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 121.0(6) yes
C34 . C35 . C40 . 119.0(6) yes
C36 . C35 . C40 . 120.0(5) yes
C35 . C36 . C37 . 108.8(7) yes
C35 . C36 . C38 . 113.1(5) yes
C37 . C36 . C38 . 108.3(8) yes
C35 . C36 . C39 . 108.7(6) yes
C37 . C36 . C39 . 106.7(9) yes
C38 . C36 . C39 . 111.0(9) yes
C36 . C37 . H371 . 109.9 no
C36 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 108.9 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.8 no
C36 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 108.6 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 110.6 no
C36 . C39 . H392 . 108.7 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.1 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C35 . C40 . C41 . 122.8(6) yes
C35 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 118.3 no
C19 . C41 . C40 . 115.8(6) yes
C19 . C41 . C42 . 118.0(6) yes
C40 . C41 . C42 . 126.2(5) yes
C41 . C42 . C1 . 106.9(6) yes
C41 . C42 . C43 . 111.2(6) yes
C1 . C42 . C43 . 111.6(7) yes
C41 . C42 . C44 . 108.7(6) yes
C1 . C42 . C44 . 109.3(6) yes
C43 . C42 . C44 . 109.1(7) yes
C42 . C43 . H431 . 110.3 no
C42 . C43 . H432 . 110.2 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 107.8 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . H441 . 109.4 no
C42 . C44 . H442 . 109.0 no
H441 . C44 . H442 . 109.5 no
C42 . C44 . H443 . 110.0 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
P2 . C45 . C46 . 117.3(5) yes
P2 . C45 . C50 . 120.9(5) yes
C46 . C45 . C50 . 121.7(6) yes
C45 . C46 . C47 . 118.4(7) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 121.4 no
C46 . C47 . C48 . 121.0(8) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 120.5(8) yes
C47 . C48 . H481 . 119.8 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 121.1(7) yes
C48 . C49 . H491 . 119.0 no
C50 . C49 . H491 . 119.9 no
C49 . C50 . C45 . 117.4(7) yes
C49 . C50 . H501 . 121.6 no
C45 . C50 . H501 . 121.0 no
N2 . C52 . C53 . 116.2(6) yes
N2 . C52 . C54 . 122.2(6) yes
C53 . C52 . C54 . 121.6(6) yes
C52 . C53 . H531 . 109.7 no
C52 . C53 . H532 . 109.4 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . H533 . 109.3 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C52 . C54 . C55 . 119.7(6) yes
C52 . C54 . H541 . 119.8 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C56 . 118.7(7) yes
C54 . C55 . H551 . 120.8 no
C56 . C55 . H551 . 120.5 no
C55 . C56 . C57 . 118.9(7) yes
C55 . C56 . H561 . 121.0 no
C57 . C56 . H561 . 120.2 no
C56 . C57 . N2 . 122.8(6) yes
C56 . C57 . C58 . 122.5(6) yes
N2 . C57 . C58 . 114.7(5) yes
C57 . C58 . N1 . 116.0(5) yes
C57 . C58 . C63 . 122.5(6) yes
N1 . C58 . C63 . 121.5(6) yes
N1 . C60 . C61 . 123.3(6) yes
N1 . C60 . H601 . 118.2 no
C61 . C60 . H601 . 118.4 no
C60 . C61 . C62 . 118.0(6) yes
C60 . C61 . H611 . 121.1 no
C62 . C61 . H611 . 120.9 no
C61 . C62 . C63 . 119.4(6) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 120.7 no
C58 . C63 . C62 . 119.6(7) yes
C58 . C63 . H631 . 120.0 no
C62 . C63 . H631 . 120.3 no
Cl1 . C65 . Cl2 . 112.7(6) yes
Cl1 . C65 . H651 . 108.6 no
Cl2 . C65 . H651 . 109.0 no
Cl1 . C65 . H652 . 108.6 no
Cl2 . C65 . H652 . 108.4 no
H651 . C65 . H652 . 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 1 x .
0 0 2 x .
1 0 1 x .
2 1 0 x .
-2 -2 1 x .
0 1 2 x .
0 -1 1 x .
-1 0 4 x .
-1 -1 3 x .
-2 0 1 x .
-1 0 3 x .
1 -2 1 x .
0 -2 1 x .
-6 8 2 x .
-5 8 6 x .
-2 -1 1 x .
-7 3 0 x .
0 2 0 x .
2 3 1 x .
2 2 3 x .
2 0 1 x .
2 1 4 x .
-2 1 5 x .
2 0 8 x .
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BRF105_123K
_database_code_depnum_ccdc_archive 'CCDC 1860879'
_audit_update_record             
;
2018-08-09 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-07-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'BRF105_123K_0m in P2(1)/n'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Fabian Brunner'

_exptl_crystal_recrystallization_method 
; 
diethyl ether solution slow evaporation
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   10.6380(9)
_cell_length_b                   15.0841(13)
_cell_length_c                   23.545(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.585(3)
_cell_angle_gamma                90
_cell_volume                     3687.4(5)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C46 H36 N2 O1 P3 
# Dc =      1.31 Fooo =   1516.00 Mu =     17.84 M =    725.73
# Found Formula = C45 H44 O1 P2 
# Dc =      1.19 FOOO =   1408.00 Mu =     13.17 M =    662.79

_chemical_formula_sum            'C45 H44 O1 P2'
_chemical_formula_moiety         'C45 H44 O1 P2'
_chemical_formula_weight         662.79


_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    1.317

# Sheldrick geometric approximatio 0.85 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
_diffrn_reflns_number            40993
_diffrn_reflns_av_unetI/netI     0.049
_reflns_number_total             6810
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6810 
# Theoretical number of reflections is about 14075 


_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         70.330
_diffrn_measured_fraction_theta_max 0.969

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_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         -0.30
_refine_diff_density_max         0.34


# 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_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6780
_oxford_refine_ls_R_factor_ref   0.0365
_refine_ls_wR_factor_ref         0.0794
_refine_ls_goodness_of_fit_ref   0.9775
_refine_ls_shift/su_max          0.0010760
_refine_ls_shift/su_mean         0.0000569


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6780
_refine_ls_R_factor_all          0.0365
_refine_ls_wR_factor_all         0.0794

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6264
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_gt          0.0776


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 2.67P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
P1 P -0.08306(3) 0.75703(2) 0.326663(14) 0.0179 1.0000 Uani . . . . . .
C2 C -0.22462(13) 0.82932(9) 0.31689(6) 0.0214 1.0000 Uani . . . . . .
C3 C -0.27088(15) 0.84873(10) 0.36668(7) 0.0288 1.0000 Uani . . . . . .
C4 C -0.37798(16) 0.90271(11) 0.36325(8) 0.0357 1.0000 Uani . . . . . .
C5 C -0.43792(16) 0.94060(11) 0.31082(8) 0.0352 1.0000 Uani . . . . . .
C6 C -0.38888(16) 0.92544(11) 0.26187(7) 0.0335 1.0000 Uani . . . . . .
C7 C -0.28310(15) 0.86990(10) 0.26491(7) 0.0274 1.0000 Uani . . . . . .
C8 C -0.05593(12) 0.74577(9) 0.25231(6) 0.0182 1.0000 Uani . . . . . .
C9 C 0.02227(12) 0.81040(9) 0.23453(6) 0.0186 1.0000 Uani . . . . . .
O10 O 0.06200(10) 0.87596(6) 0.27509(4) 0.0235 1.0000 Uani . . . . . .
C11 C 0.13030(13) 0.94738(9) 0.26162(6) 0.0194 1.0000 Uani . . . . . .
C12 C 0.15964(12) 1.01009(9) 0.30621(6) 0.0184 1.0000 Uani . . . . . .
P13 P 0.10152(3) 0.98660(2) 0.372565(14) 0.0191 1.0000 Uani . . . . . .
C14 C 0.15309(13) 1.08618(9) 0.41678(6) 0.0207 1.0000 Uani . . . . . .
C15 C 0.28086(13) 1.10828(10) 0.44404(6) 0.0220 1.0000 Uani . . . . . .
C16 C 0.30393(15) 1.18599(10) 0.47697(6) 0.0269 1.0000 Uani . . . . . .
C17 C 0.20614(17) 1.24330(10) 0.48310(6) 0.0310 1.0000 Uani . . . . . .
C18 C 0.2353(2) 1.32891(12) 0.51671(8) 0.0458 1.0000 Uani . . . . . .
C19 C 0.08108(16) 1.22082(11) 0.45598(7) 0.0322 1.0000 Uani . . . . . .
C20 C 0.05279(14) 1.14396(11) 0.42293(6) 0.0271 1.0000 Uani . . . . . .
C21 C -0.08619(15) 1.12579(13) 0.39346(8) 0.0389 1.0000 Uani . . . . . .
C22 C 0.39516(13) 1.05291(10) 0.43825(6) 0.0263 1.0000 Uani . . . . . .
C23 C 0.20913(13) 0.89796(9) 0.40798(6) 0.0225 1.0000 Uani . . . . . .
C24 C 0.29001(14) 0.84818(10) 0.38123(7) 0.0268 1.0000 Uani . . . . . .
C25 C 0.36056(15) 0.77743(11) 0.40995(8) 0.0336 1.0000 Uani . . . . . .
C26 C 0.35204(15) 0.75591(11) 0.46610(7) 0.0351 1.0000 Uani . . . . . .
C27 C 0.27341(16) 0.80494(11) 0.49338(7) 0.0343 1.0000 Uani . . . . . .
C28 C 0.20056(15) 0.87466(10) 0.46460(6) 0.0285 1.0000 Uani . . . . . .
C29 C 0.22137(13) 1.08732(9) 0.29507(6) 0.0213 1.0000 Uani . . . . . .
C30 C 0.25547(15) 1.09929(10) 0.24179(6) 0.0270 1.0000 Uani . . . . . .
C31 C 0.23042(15) 1.03344(10) 0.20003(6) 0.0271 1.0000 Uani . . . . . .
C32 C 0.16728(13) 0.95508(9) 0.20883(6) 0.0223 1.0000 Uani . . . . . .
C33 C 0.14804(14) 0.87957(10) 0.16464(6) 0.0243 1.0000 Uani . . . . . .
C34 C 0.05869(13) 0.80909(9) 0.18128(6) 0.0200 1.0000 Uani . . . . . .
C35 C 0.01354(13) 0.73778(9) 0.14457(6) 0.0212 1.0000 Uani . . . . . .
C36 C -0.06303(13) 0.67227(9) 0.16050(6) 0.0216 1.0000 Uani . . . . . .
C37 C -0.09708(13) 0.67593(9) 0.21440(6) 0.0205 1.0000 Uani . . . . . .
C38 C 0.09083(18) 0.91548(11) 0.10312(6) 0.0356 1.0000 Uani . . . . . .
C39 C 0.28038(15) 0.83678(11) 0.16554(8) 0.0345 1.0000 Uani . . . . . .
C40 C -0.13836(13) 0.64512(9) 0.34202(6) 0.0183 1.0000 Uani . . . . . .
C41 C -0.26172(13) 0.60800(9) 0.32213(6) 0.0206 1.0000 Uani . . . . . .
C42 C -0.28724(14) 0.52344(10) 0.34127(6) 0.0254 1.0000 Uani . . . . . .
C43 C -0.19561(15) 0.47414(10) 0.37894(6) 0.0277 1.0000 Uani . . . . . .
C44 C -0.07402(14) 0.51097(10) 0.39791(6) 0.0257 1.0000 Uani . . . . . .
C45 C -0.04411(13) 0.59523(9) 0.38074(6) 0.0207 1.0000 Uani . . . . . .
C46 C 0.08870(14) 0.63119(10) 0.40640(7) 0.0277 1.0000 Uani . . . . . .
C47 C -0.22386(19) 0.38248(12) 0.39856(9) 0.0455 1.0000 Uani . . . . . .
C48 C -0.37043(14) 0.65468(10) 0.28108(7) 0.0280 1.0000 Uani . . . . . .
H31 H -0.2269 0.8238 0.4041 0.0377 1.0000 Uiso R . . . . .
H41 H -0.4105 0.9143 0.3984 0.0456 1.0000 Uiso R . . . . .
H51 H -0.5144 0.9787 0.3086 0.0440 1.0000 Uiso R . . . . .
H61 H -0.4294 0.9535 0.2242 0.0431 1.0000 Uiso R . . . . .
H71 H -0.2503 0.8592 0.2292 0.0343 1.0000 Uiso R . . . . .
H161 H 0.3927 1.2002 0.4964 0.0349 1.0000 Uiso R . . . . .
H183 H 0.1674 1.3429 0.5369 0.0729 1.0000 Uiso R . . . . .
H181 H 0.3172 1.3243 0.5466 0.0734 1.0000 Uiso R . . . . .
H182 H 0.2389 1.3771 0.4902 0.0724 1.0000 Uiso R . . . . .
H191 H 0.0116 1.2607 0.4596 0.0421 1.0000 Uiso R . . . . .
H211 H -0.0916 1.1220 0.3517 0.0622 1.0000 Uiso R . . . . .
H212 H -0.1386 1.1772 0.4001 0.0624 1.0000 Uiso R . . . . .
H213 H -0.1178 1.0692 0.4082 0.0630 1.0000 Uiso R . . . . .
H222 H 0.4754 1.0870 0.4526 0.0404 1.0000 Uiso R . . . . .
H223 H 0.3881 1.0345 0.3968 0.0421 1.0000 Uiso R . . . . .
H221 H 0.3987 0.9985 0.4623 0.0413 1.0000 Uiso R . . . . .
H241 H 0.2984 0.8642 0.3410 0.0351 1.0000 Uiso R . . . . .
H251 H 0.4164 0.7424 0.3898 0.0438 1.0000 Uiso R . . . . .
H261 H 0.4011 0.7045 0.4861 0.0461 1.0000 Uiso R . . . . .
H271 H 0.2678 0.7918 0.5326 0.0444 1.0000 Uiso R . . . . .
H281 H 0.1412 0.9092 0.4830 0.0373 1.0000 Uiso R . . . . .
H291 H 0.2438 1.1333 0.3250 0.0282 1.0000 Uiso R . . . . .
H301 H 0.2977 1.1540 0.2342 0.0341 1.0000 Uiso R . . . . .
H311 H 0.2588 1.0412 0.1635 0.0345 1.0000 Uiso R . . . . .
H351 H 0.0373 0.7334 0.1066 0.0272 1.0000 Uiso R . . . . .
H361 H -0.0923 0.6223 0.1335 0.0287 1.0000 Uiso R . . . . .
H371 H -0.1496 0.6287 0.2263 0.0262 1.0000 Uiso R . . . . .
H381 H 0.0746 0.8674 0.0736 0.0560 1.0000 Uiso R . . . . .
H383 H 0.1550 0.9565 0.0926 0.0554 1.0000 Uiso R . . . . .
H382 H 0.0073 0.9460 0.1017 0.0561 1.0000 Uiso R . . . . .
H392 H 0.2706 0.7889 0.1355 0.0541 1.0000 Uiso R . . . . .
H391 H 0.3391 0.8833 0.1554 0.0535 1.0000 Uiso R . . . . .
H393 H 0.3184 0.8126 0.2056 0.0519 1.0000 Uiso R . . . . .
H421 H -0.3726 0.4975 0.3262 0.0323 1.0000 Uiso R . . . . .
H441 H -0.0060 0.4770 0.4245 0.0325 1.0000 Uiso R . . . . .
H462 H 0.1396 0.5839 0.4284 0.0427 1.0000 Uiso R . . . . .
H463 H 0.0812 0.6814 0.4321 0.0422 1.0000 Uiso R . . . . .
H461 H 0.1318 0.6524 0.3754 0.0429 1.0000 Uiso R . . . . .
H471 H -0.1598 0.3413 0.3911 0.0732 1.0000 Uiso R . . . . .
H473 H -0.2264 0.3835 0.4397 0.0722 1.0000 Uiso R . . . . .
H472 H -0.3056 0.3623 0.3758 0.0714 1.0000 Uiso R . . . . .
H482 H -0.4347 0.6110 0.2627 0.0450 1.0000 Uiso R . . . . .
H481 H -0.4102 0.6974 0.3034 0.0457 1.0000 Uiso R . . . . .
H483 H -0.3394 0.6867 0.2508 0.0443 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11495(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C2 . 1.8326(14) yes
P1 . C8 . 1.8432(13) yes
P1 . C40 . 1.8492(14) yes
C2 . C3 . 1.3979(19) yes
C2 . C7 . 1.388(2) yes
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.977 no
C4 . C5 . 1.384(2) yes
C4 . H41 . 0.981 no
C5 . C6 . 1.384(2) yes
C5 . H51 . 0.988 no
C6 . C7 . 1.392(2) yes
C6 . H61 . 0.992 no
C7 . H71 . 0.992 no
C8 . C9 . 1.4033(19) yes
C8 . C37 . 1.3885(19) yes
C9 . O10 . 1.3758(16) yes
C9 . C34 . 1.3908(18) yes
O10 . C11 . 1.3746(16) yes
C11 . C12 . 1.3970(19) yes
C11 . C32 . 1.3880(18) yes
C12 . P13 . 1.8357(13) yes
C12 . C29 . 1.3899(19) yes
P13 . C14 . 1.8417(14) yes
P13 . C23 . 1.8378(15) yes
C14 . C15 . 1.4108(19) yes
C14 . C20 . 1.409(2) yes
C15 . C16 . 1.397(2) yes
C15 . C22 . 1.506(2) yes
C16 . C17 . 1.384(2) yes
C16 . H161 . 0.979 no
C17 . C18 . 1.511(2) yes
C17 . C19 . 1.387(2) yes
C18 . H183 . 0.970 no
C18 . H181 . 0.996 no
C18 . H182 . 0.964 no
C19 . C20 . 1.392(2) yes
C19 . H191 . 0.971 no
C20 . C21 . 1.515(2) yes
C21 . H211 . 0.975 no
C21 . H212 . 0.988 no
C21 . H213 . 1.006 no
C22 . H222 . 0.991 no
C22 . H223 . 1.002 no
C22 . H221 . 0.993 no
C23 . C24 . 1.392(2) yes
C23 . C28 . 1.401(2) yes
C24 . C25 . 1.392(2) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.383(2) yes
C25 . H251 . 0.990 no
C26 . C27 . 1.376(3) yes
C26 . H261 . 0.995 no
C27 . C28 . 1.392(2) yes
C27 . H271 . 0.960 no
C28 . H281 . 0.988 no
C29 . C30 . 1.391(2) yes
C29 . H291 . 0.982 no
C30 . C31 . 1.382(2) yes
C30 . H301 . 0.975 no
C31 . C32 . 1.397(2) yes
C31 . H311 . 0.979 no
C32 . C33 . 1.5261(19) yes
C33 . C34 . 1.5327(19) yes
C33 . C38 . 1.542(2) yes
C33 . C39 . 1.545(2) yes
C34 . C35 . 1.3979(19) yes
C35 . C36 . 1.384(2) yes
C35 . H351 . 0.983 no
C36 . C37 . 1.3946(19) yes
C36 . H361 . 0.991 no
C37 . H371 . 0.983 no
C38 . H381 . 0.993 no
C38 . H383 . 0.993 no
C38 . H382 . 0.995 no
C39 . H392 . 1.001 no
C39 . H391 . 1.002 no
C39 . H393 . 1.010 no
C40 . C41 . 1.4096(19) yes
C40 . C45 . 1.4157(19) yes
C41 . C42 . 1.399(2) yes
C41 . C48 . 1.510(2) yes
C42 . C43 . 1.383(2) yes
C42 . H421 . 0.981 no
C43 . C44 . 1.389(2) yes
C43 . C47 . 1.509(2) yes
C44 . C45 . 1.391(2) yes
C44 . H441 . 0.990 no
C45 . C46 . 1.5111(19) yes
C46 . H462 . 0.974 no
C46 . H463 . 0.982 no
C46 . H461 . 0.996 no
C47 . H471 . 0.966 no
C47 . H473 . 0.975 no
C47 . H472 . 0.966 no
C48 . H482 . 0.980 no
C48 . H481 . 0.983 no
C48 . H483 . 0.977 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . P1 . C8 . 103.30(6) yes
C2 . P1 . C40 . 106.26(6) yes
C8 . P1 . C40 . 102.94(6) yes
P1 . C2 . C3 . 116.68(11) yes
P1 . C2 . C7 . 124.83(11) yes
C3 . C2 . C7 . 118.36(13) yes
C2 . C3 . C4 . 120.56(14) yes
C2 . C3 . H31 . 119.2 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 120.46(14) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 119.40(15) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 120.26(15) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C2 . 120.83(14) yes
C6 . C7 . H71 . 119.0 no
C2 . C7 . H71 . 120.2 no
P1 . C8 . C9 . 116.42(10) yes
P1 . C8 . C37 . 126.00(10) yes
C9 . C8 . C37 . 117.37(12) yes
C8 . C9 . O10 . 113.88(11) yes
C8 . C9 . C34 . 123.97(12) yes
O10 . C9 . C34 . 122.15(12) yes
C9 . O10 . C11 . 120.07(10) yes
O10 . C11 . C12 . 113.59(11) yes
O10 . C11 . C32 . 122.64(12) yes
C12 . C11 . C32 . 123.77(12) yes
C11 . C12 . P13 . 116.57(10) yes
C11 . C12 . C29 . 117.58(12) yes
P13 . C12 . C29 . 125.66(10) yes
C12 . P13 . C14 . 102.10(6) yes
C12 . P13 . C23 . 103.57(6) yes
C14 . P13 . C23 . 104.92(6) yes
P13 . C14 . C15 . 126.06(11) yes
P13 . C14 . C20 . 115.06(10) yes
C15 . C14 . C20 . 118.88(13) yes
C14 . C15 . C16 . 119.08(13) yes
C14 . C15 . C22 . 123.00(13) yes
C16 . C15 . C22 . 117.90(13) yes
C15 . C16 . C17 . 122.46(14) yes
C15 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 119.0 no
C16 . C17 . C18 . 121.00(16) yes
C16 . C17 . C19 . 117.82(14) yes
C18 . C17 . C19 . 121.16(16) yes
C17 . C18 . H183 . 110.6 no
C17 . C18 . H181 . 111.0 no
H183 . C18 . H181 . 107.4 no
C17 . C18 . H182 . 109.8 no
H183 . C18 . H182 . 106.8 no
H181 . C18 . H182 . 111.0 no
C17 . C19 . C20 . 122.01(15) yes
C17 . C19 . H191 . 118.7 no
C20 . C19 . H191 . 119.3 no
C14 . C20 . C19 . 119.74(14) yes
C14 . C20 . C21 . 121.75(14) yes
C19 . C20 . C21 . 118.50(14) yes
C20 . C21 . H211 . 108.1 no
C20 . C21 . H212 . 108.2 no
H211 . C21 . H212 . 107.2 no
C20 . C21 . H213 . 111.2 no
H211 . C21 . H213 . 110.3 no
H212 . C21 . H213 . 111.7 no
C15 . C22 . H222 . 109.5 no
C15 . C22 . H223 . 110.6 no
H222 . C22 . H223 . 110.6 no
C15 . C22 . H221 . 109.7 no
H222 . C22 . H221 . 108.2 no
H223 . C22 . H221 . 108.2 no
P13 . C23 . C24 . 124.92(11) yes
P13 . C23 . C28 . 116.82(11) yes
C24 . C23 . C28 . 118.05(14) yes
C23 . C24 . C25 . 120.97(14) yes
C23 . C24 . H241 . 119.3 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.23(16) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 119.55(15) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.6 no
C26 . C27 . C28 . 120.63(15) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 118.7 no
C23 . C28 . C27 . 120.55(15) yes
C23 . C28 . H281 . 117.7 no
C27 . C28 . H281 . 121.7 no
C12 . C29 . C30 . 120.38(13) yes
C12 . C29 . H291 . 120.5 no
C30 . C29 . H291 . 119.1 no
C29 . C30 . C31 . 120.02(13) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 121.79(13) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 118.8 no
C31 . C32 . C11 . 116.29(13) yes
C31 . C32 . C33 . 121.85(12) yes
C11 . C32 . C33 . 121.74(12) yes
C32 . C33 . C34 . 109.99(11) yes
C32 . C33 . C38 . 110.19(12) yes
C34 . C33 . C38 . 110.12(12) yes
C32 . C33 . C39 . 108.43(12) yes
C34 . C33 . C39 . 108.71(12) yes
C38 . C33 . C39 . 109.36(12) yes
C33 . C34 . C9 . 122.05(12) yes
C33 . C34 . C35 . 121.62(12) yes
C9 . C34 . C35 . 116.28(12) yes
C34 . C35 . C36 . 121.68(12) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 118.8 no
C35 . C36 . C37 . 120.23(13) yes
C35 . C36 . H361 . 119.3 no
C37 . C36 . H361 . 120.4 no
C36 . C37 . C8 . 120.46(13) yes
C36 . C37 . H371 . 120.4 no
C8 . C37 . H371 . 119.1 no
C33 . C38 . H381 . 111.9 no
C33 . C38 . H383 . 107.6 no
H381 . C38 . H383 . 107.8 no
C33 . C38 . H382 . 111.1 no
H381 . C38 . H382 . 107.3 no
H383 . C38 . H382 . 111.2 no
C33 . C39 . H392 . 109.8 no
C33 . C39 . H391 . 108.5 no
H392 . C39 . H391 . 108.2 no
C33 . C39 . H393 . 110.0 no
H392 . C39 . H393 . 110.9 no
H391 . C39 . H393 . 109.4 no
P1 . C40 . C41 . 127.62(10) yes
P1 . C40 . C45 . 113.59(10) yes
C41 . C40 . C45 . 118.70(12) yes
C40 . C41 . C42 . 119.15(13) yes
C40 . C41 . C48 . 123.72(12) yes
C42 . C41 . C48 . 117.13(12) yes
C41 . C42 . C43 . 122.52(13) yes
C41 . C42 . H421 . 118.4 no
C43 . C42 . H421 . 119.0 no
C42 . C43 . C44 . 117.90(13) yes
C42 . C43 . C47 . 121.97(14) yes
C44 . C43 . C47 . 120.12(14) yes
C43 . C44 . C45 . 121.86(14) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 118.3 no
C40 . C45 . C44 . 119.86(13) yes
C40 . C45 . C46 . 122.41(12) yes
C44 . C45 . C46 . 117.70(13) yes
C45 . C46 . H462 . 108.3 no
C45 . C46 . H463 . 109.2 no
H462 . C46 . H463 . 110.3 no
C45 . C46 . H461 . 111.3 no
H462 . C46 . H461 . 109.6 no
H463 . C46 . H461 . 108.3 no
C43 . C47 . H471 . 109.7 no
C43 . C47 . H473 . 109.9 no
H471 . C47 . H473 . 111.4 no
C43 . C47 . H472 . 109.6 no
H471 . C47 . H472 . 106.4 no
H473 . C47 . H472 . 109.8 no
C41 . C48 . H482 . 109.4 no
C41 . C48 . H481 . 108.8 no
H482 . C48 . H481 . 109.7 no
C41 . C48 . H483 . 111.4 no
H482 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 108.6 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
