# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 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_SK122_123K
_database_code_depnum_ccdc_archive 'CCDC 1583820'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-03
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'SK122repeat_123K_0ma in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;
#end of refcif 
_cell_length_a                   12.2247(10)
_cell_length_b                   15.0283(12)
_cell_length_c                   22.5879(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.452(3)
_cell_angle_gamma                90
_cell_volume                     4104.7(6)

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

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


_cell_formula_units_Z            4

# Given Formula = C44 H86 Cu1 F6 N2 O1 P3 
# Dc =      1.50 Fooo =   2000.00 Mu =     24.13 M =    929.64
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.40 FOOO =   1808.00 Mu =     23.85 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36


_cell_measurement_reflns_used    9078
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    2.385

# Sheldrick geometric approximatio 0.75 0.79 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.79
_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            88540
_reflns_number_total             7254
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7254 
# Theoretical number of reflections is about 14527 


_diffrn_reflns_theta_min         3.544
_diffrn_reflns_theta_max         66.663
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        66.663
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_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         -0.49
_refine_diff_density_max         0.98


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         7062
_refine_ls_number_restraints     0
_refine_ls_number_parameters     655
_oxford_refine_ls_R_factor_ref   0.0329
_refine_ls_wR_factor_ref         0.0336
_refine_ls_goodness_of_fit_ref   1.0796
_refine_ls_shift/su_max          0.0023563
_refine_ls_shift/su_mean         0.0000483


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7220
_refine_ls_R_factor_all          0.0334
_refine_ls_wR_factor_all         0.0345

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7132
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0337

# 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    refxyz #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: 
 0.139 0.722E-01 0.259E-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
Cu1 Cu 0.234309(18) 0.408014(14) 0.703742(10) 0.0149 1.0000 Uani . . . . . .
P2 P 0.24463(3) 0.55670(2) 0.672493(16) 0.0125 1.0000 Uani . . . . . .
C3 C 0.11448(13) 0.59700(11) 0.62270(7) 0.0184 1.0000 Uani . . . . . .
C4 C 0.09235(16) 0.69720(12) 0.61833(9) 0.0269 1.0000 Uani . . . . . .
C5 C 0.01713(14) 0.55390(12) 0.64782(9) 0.0232 1.0000 Uani . . . . . .
C6 C 0.11735(16) 0.56060(13) 0.55968(8) 0.0261 1.0000 Uani . . . . . .
C7 C 0.36021(13) 0.57045(10) 0.62914(7) 0.0153 1.0000 Uani . . . . . .
C8 C 0.43859(12) 0.50284(10) 0.62823(6) 0.0141 1.0000 Uani . . . . . .
O1 O 0.42039(9) 0.42254(7) 0.65566(5) 0.0143 1.0000 Uani . . . . . .
C10 C 0.45468(12) 0.34631(10) 0.62843(6) 0.0139 1.0000 Uani . . . . . .
C11 C 0.38697(12) 0.27096(10) 0.62601(6) 0.0144 1.0000 Uani . . . . . .
P1 P 0.24942(3) 0.27734(2) 0.650157(17) 0.0137 1.0000 Uani . . . . . .
C13 C 0.23862(14) 0.17459(11) 0.69790(8) 0.0226 1.0000 Uani . . . . . .
C14 C 0.11733(18) 0.16668(14) 0.70806(11) 0.0360 1.0000 Uani . . . . . .
C15 C 0.27596(16) 0.08475(11) 0.67525(9) 0.0250 1.0000 Uani . . . . . .
C16 C 0.3104(2) 0.19295(13) 0.75802(9) 0.0324 1.0000 Uani . . . . . .
C17 C 0.15496(14) 0.26651(12) 0.57563(8) 0.0240 1.0000 Uani . . . . . .
C18 C 0.04175(15) 0.30456(13) 0.58450(10) 0.0298 1.0000 Uani . . . . . .
C19 C 0.20549(17) 0.32490(14) 0.53091(8) 0.0300 1.0000 Uani . . . . . .
C20 C 0.13736(18) 0.17280(14) 0.54892(10) 0.0346 1.0000 Uani . . . . . .
C21 C 0.42335(14) 0.19579(11) 0.59771(7) 0.0175 1.0000 Uani . . . . . .
C22 C 0.52248(14) 0.19601(11) 0.57503(7) 0.0200 1.0000 Uani . . . . . .
C23 C 0.58695(14) 0.27201(11) 0.57816(7) 0.0191 1.0000 Uani . . . . . .
C24 C 0.55355(13) 0.34930(11) 0.60438(7) 0.0163 1.0000 Uani . . . . . .
C25 C 0.61894(13) 0.43629(11) 0.60922(7) 0.0175 1.0000 Uani . . . . . .
C26 C 0.53492(13) 0.51248(11) 0.60203(7) 0.0164 1.0000 Uani . . . . . .
C27 C 0.54996(14) 0.59255(11) 0.57362(7) 0.0209 1.0000 Uani . . . . . .
C28 C 0.47226(15) 0.66033(12) 0.57173(8) 0.0226 1.0000 Uani . . . . . .
C29 C 0.37917(14) 0.64942(11) 0.59918(7) 0.0194 1.0000 Uani . . . . . .
C30 C 0.68776(14) 0.44171(12) 0.67228(8) 0.0219 1.0000 Uani . . . . . .
C31 C 0.69828(15) 0.44190(13) 0.56281(9) 0.0239 1.0000 Uani . . . . . .
C32 C 0.28422(14) 0.64140(11) 0.73491(7) 0.0193 1.0000 Uani . . . . . .
C33 C 0.31230(16) 0.73559(12) 0.71555(9) 0.0253 1.0000 Uani . . . . . .
C34 C 0.38933(16) 0.60636(13) 0.77331(8) 0.0259 1.0000 Uani . . . . . .
C35 C 0.19099(16) 0.64602(13) 0.77349(8) 0.0271 1.0000 Uani . . . . . .
N2 N 0.11853(12) 0.39775(9) 0.76776(6) 0.0205 1.0000 Uani . . . . . .
C37 C 0.16528(15) 0.41138(11) 0.82484(8) 0.0219 1.0000 Uani . . . . . .
C38 C 0.10125(18) 0.42654(13) 0.87044(9) 0.0321 1.0000 Uani . . . . . .
C39 C -0.01204(19) 0.42564(13) 0.85673(11) 0.0385 1.0000 Uani . . . . . .
C40 C -0.06011(17) 0.40817(12) 0.79880(10) 0.0323 1.0000 Uani . . . . . .
C41 C 0.00745(15) 0.39479(11) 0.75593(9) 0.0254 1.0000 Uani . . . . . .
C42 C 0.28755(15) 0.40949(11) 0.83633(7) 0.0218 1.0000 Uani . . . . . .
N1 N 0.33901(11) 0.39762(9) 0.78795(6) 0.0184 1.0000 Uani . . . . . .
C44 C 0.44945(14) 0.39186(11) 0.79640(8) 0.0226 1.0000 Uani . . . . . .
C45 C 0.51329(17) 0.39995(13) 0.85194(9) 0.0299 1.0000 Uani . . . . . .
C46 C 0.46048(19) 0.41510(14) 0.90112(9) 0.0386 1.0000 Uani . . . . . .
C47 C 0.34710(19) 0.41897(14) 0.89354(9) 0.0338 1.0000 Uani . . . . . .
P3 P -0.22259(4) 0.10137(3) 0.487904(19) 0.0216 1.0000 Uani . . . . . .
F4 F -0.22353(9) 0.10027(9) 0.41657(5) 0.0380 1.0000 Uani . . . . . .
F1 F -0.32715(10) 0.16641(8) 0.47631(5) 0.0395 1.0000 Uani . . . . . .
F3 F -0.22730(11) 0.10212(9) 0.55763(5) 0.0448 1.0000 Uani . . . . . .
F5 F -0.14289(13) 0.18396(10) 0.49385(6) 0.0634 1.0000 Uani . . . . . .
F2 F -0.12220(11) 0.03422(10) 0.49730(6) 0.0536 1.0000 Uani . . . . . .
F6 F -0.30553(11) 0.01722(8) 0.47968(6) 0.0483 1.0000 Uani . . . . . .
H41 H 0.022(2) 0.7060(16) 0.5919(11) 0.0416 1.0000 Uiso . . . . . .
H43 H 0.0833(19) 0.7225(16) 0.6568(11) 0.0411 1.0000 Uiso . . . . . .
H42 H 0.148(2) 0.7288(16) 0.6024(11) 0.0416 1.0000 Uiso . . . . . .
H51 H -0.051(2) 0.5704(15) 0.6234(10) 0.0359 1.0000 Uiso . . . . . .
H53 H 0.0128(19) 0.5736(15) 0.6885(11) 0.0361 1.0000 Uiso . . . . . .
H52 H 0.0237(18) 0.4901(16) 0.6468(10) 0.0357 1.0000 Uiso . . . . . .
H61 H 0.045(2) 0.5707(15) 0.5348(11) 0.0395 1.0000 Uiso . . . . . .
H62 H 0.173(2) 0.5915(16) 0.5414(11) 0.0399 1.0000 Uiso . . . . . .
H63 H 0.1339(19) 0.4961(17) 0.5602(10) 0.0397 1.0000 Uiso . . . . . .
H141 H 0.115(2) 0.1229(19) 0.7409(12) 0.0545 1.0000 Uiso . . . . . .
H142 H 0.094(2) 0.2221(19) 0.7220(12) 0.0545 1.0000 Uiso . . . . . .
H143 H 0.070(2) 0.1465(19) 0.6708(13) 0.0550 1.0000 Uiso . . . . . .
H151 H 0.2588(19) 0.0401(17) 0.7030(10) 0.0396 1.0000 Uiso . . . . . .
H152 H 0.357(2) 0.0820(15) 0.6788(10) 0.0384 1.0000 Uiso . . . . . .
H153 H 0.237(2) 0.0682(15) 0.6358(11) 0.0387 1.0000 Uiso . . . . . .
H162 H 0.317(2) 0.1406(19) 0.7820(11) 0.0493 1.0000 Uiso . . . . . .
H161 H 0.278(2) 0.2397(19) 0.7768(12) 0.0497 1.0000 Uiso . . . . . .
H163 H 0.385(2) 0.2087(18) 0.7533(11) 0.0499 1.0000 Uiso . . . . . .
H182 H -0.005(2) 0.3038(17) 0.5472(12) 0.0456 1.0000 Uiso . . . . . .
H181 H 0.049(2) 0.3649(18) 0.5991(11) 0.0458 1.0000 Uiso . . . . . .
H183 H 0.008(2) 0.2711(17) 0.6138(11) 0.0442 1.0000 Uiso . . . . . .
H191 H 0.151(2) 0.3356(17) 0.4961(11) 0.0459 1.0000 Uiso . . . . . .
H193 H 0.229(2) 0.3829(18) 0.5478(11) 0.0448 1.0000 Uiso . . . . . .
H192 H 0.266(2) 0.2937(17) 0.5165(11) 0.0452 1.0000 Uiso . . . . . .
H201 H 0.091(2) 0.1784(18) 0.5105(12) 0.0538 1.0000 Uiso . . . . . .
H203 H 0.101(2) 0.1343(19) 0.5754(12) 0.0528 1.0000 Uiso . . . . . .
H202 H 0.208(2) 0.1458(18) 0.5427(12) 0.0531 1.0000 Uiso . . . . . .
H211 H 0.3801(16) 0.1450(14) 0.5938(9) 0.0217 1.0000 Uiso . . . . . .
H221 H 0.5443(17) 0.1455(15) 0.5590(9) 0.0254 1.0000 Uiso . . . . . .
H231 H 0.6519(17) 0.2728(13) 0.5620(9) 0.0238 1.0000 Uiso . . . . . .
H271 H 0.6125(18) 0.6023(13) 0.5559(9) 0.0259 1.0000 Uiso . . . . . .
H281 H 0.4820(17) 0.7122(15) 0.5523(9) 0.0284 1.0000 Uiso . . . . . .
H291 H 0.3287(17) 0.6959(14) 0.5968(9) 0.0247 1.0000 Uiso . . . . . .
H301 H 0.7316(18) 0.4964(16) 0.6751(10) 0.0344 1.0000 Uiso . . . . . .
H302 H 0.6399(19) 0.4423(15) 0.7039(10) 0.0346 1.0000 Uiso . . . . . .
H303 H 0.7372(19) 0.3934(16) 0.6784(10) 0.0344 1.0000 Uiso . . . . . .
H312 H 0.7398(19) 0.4978(16) 0.5675(10) 0.0374 1.0000 Uiso . . . . . .
H311 H 0.749(2) 0.3946(16) 0.5677(10) 0.0378 1.0000 Uiso . . . . . .
H313 H 0.6614(19) 0.4411(16) 0.5235(11) 0.0377 1.0000 Uiso . . . . . .
H332 H 0.3261(19) 0.7710(16) 0.7508(11) 0.0393 1.0000 Uiso . . . . . .
H331 H 0.253(2) 0.7625(16) 0.6901(11) 0.0386 1.0000 Uiso . . . . . .
H333 H 0.379(2) 0.7341(15) 0.6974(10) 0.0384 1.0000 Uiso . . . . . .
H341 H 0.4175(19) 0.6535(16) 0.8007(11) 0.0403 1.0000 Uiso . . . . . .
H343 H 0.3726(19) 0.5540(17) 0.7961(11) 0.0400 1.0000 Uiso . . . . . .
H342 H 0.446(2) 0.5906(15) 0.7486(11) 0.0409 1.0000 Uiso . . . . . .
H351 H 0.218(2) 0.6784(16) 0.8096(11) 0.0417 1.0000 Uiso . . . . . .
H353 H 0.169(2) 0.5875(17) 0.7851(11) 0.0409 1.0000 Uiso . . . . . .
H352 H 0.126(2) 0.6762(16) 0.7533(11) 0.0418 1.0000 Uiso . . . . . .
H381 H 0.139(2) 0.4355(16) 0.9097(11) 0.0401 1.0000 Uiso . . . . . .
H391 H -0.055(2) 0.4368(17) 0.8846(12) 0.0473 1.0000 Uiso . . . . . .
H401 H -0.139(2) 0.4053(15) 0.7875(11) 0.0398 1.0000 Uiso . . . . . .
H411 H -0.0247(18) 0.3835(14) 0.7151(10) 0.0313 1.0000 Uiso . . . . . .
H441 H 0.4838(17) 0.3848(14) 0.7613(10) 0.0276 1.0000 Uiso . . . . . .
H451 H 0.589(2) 0.3962(15) 0.8547(10) 0.0361 1.0000 Uiso . . . . . .
H461 H 0.501(2) 0.4233(17) 0.9379(12) 0.0470 1.0000 Uiso . . . . . .
H471 H 0.311(2) 0.4274(16) 0.9256(11) 0.0404 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09305(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.3522(5) yes
Cu1 . O1 . 2.6699(11) yes
Cu1 . P1 . 2.3283(4) yes
Cu1 . N2 . 2.1725(14) yes
Cu1 . N1 . 2.1366(14) yes
P2 . C3 . 1.9072(16) yes
P2 . C7 . 1.8452(16) yes
P2 . C32 . 1.9082(16) yes
C3 . C4 . 1.530(2) yes
C3 . C5 . 1.535(2) yes
C3 . C6 . 1.530(2) yes
C4 . H41 . 0.98(3) no
C4 . H43 . 0.97(3) no
C4 . H42 . 0.94(3) no
C5 . H51 . 0.96(2) no
C5 . H53 . 0.97(2) no
C5 . H52 . 0.96(2) no
C6 . H61 . 0.98(2) no
C6 . H62 . 0.96(3) no
C6 . H63 . 0.99(3) no
C7 . C8 . 1.399(2) yes
C7 . C29 . 1.402(2) yes
C8 . O1 . 1.3893(18) yes
C8 . C26 . 1.401(2) yes
O1 . C10 . 1.3935(18) yes
C10 . C11 . 1.399(2) yes
C10 . C24 . 1.397(2) yes
C11 . P1 . 1.8449(15) yes
C11 . C21 . 1.402(2) yes
P1 . C13 . 1.8992(17) yes
P1 . C17 . 1.9033(17) yes
C13 . C14 . 1.538(2) yes
C13 . C15 . 1.537(2) yes
C13 . C16 . 1.530(3) yes
C14 . H141 . 0.99(3) no
C14 . H142 . 0.95(3) no
C14 . H143 . 1.00(3) no
C15 . H151 . 0.96(3) no
C15 . H152 . 0.99(2) no
C15 . H153 . 0.98(2) no
C16 . H162 . 0.95(3) no
C16 . H161 . 0.94(3) no
C16 . H163 . 0.97(3) no
C17 . C18 . 1.538(2) yes
C17 . C19 . 1.535(3) yes
C17 . C20 . 1.535(2) yes
C18 . H182 . 0.95(3) no
C18 . H181 . 0.96(3) no
C18 . H183 . 0.97(3) no
C19 . H191 . 0.96(3) no
C19 . H193 . 0.98(3) no
C19 . H192 . 0.98(3) no
C20 . H201 . 0.97(3) no
C20 . H203 . 0.98(3) no
C20 . H202 . 0.98(3) no
C21 . C22 . 1.383(2) yes
C21 . H211 . 0.92(2) no
C22 . C23 . 1.384(2) yes
C22 . H221 . 0.90(2) no
C23 . C24 . 1.392(2) yes
C23 . H231 . 0.92(2) no
C24 . C25 . 1.528(2) yes
C25 . C26 . 1.531(2) yes
C25 . C30 . 1.546(2) yes
C25 . C31 . 1.532(2) yes
C26 . C27 . 1.389(2) yes
C27 . C28 . 1.389(3) yes
C27 . H271 . 0.93(2) no
C28 . C29 . 1.383(2) yes
C28 . H281 . 0.91(2) no
C29 . H291 . 0.93(2) no
C30 . H301 . 0.98(2) no
C30 . H302 . 0.99(2) no
C30 . H303 . 0.94(2) no
C31 . H312 . 0.98(2) no
C31 . H311 . 0.94(2) no
C31 . H313 . 0.94(2) no
C32 . C33 . 1.535(2) yes
C32 . C34 . 1.534(2) yes
C32 . C35 . 1.535(2) yes
C33 . H332 . 0.95(2) no
C33 . H331 . 0.95(2) no
C33 . H333 . 0.97(2) no
C34 . H341 . 0.97(2) no
C34 . H343 . 0.98(3) no
C34 . H342 . 0.98(3) no
C35 . H351 . 0.97(3) no
C35 . H353 . 0.97(3) no
C35 . H352 . 0.97(3) no
N2 . C37 . 1.347(2) yes
N2 . C41 . 1.346(2) yes
C37 . C38 . 1.401(2) yes
C37 . C42 . 1.479(3) yes
C38 . C39 . 1.374(3) yes
C38 . H381 . 0.95(2) no
C39 . C40 . 1.379(3) yes
C39 . H391 . 0.89(3) no
C40 . C41 . 1.377(3) yes
C40 . H401 . 0.96(2) no
C41 . H411 . 0.96(2) no
C42 . N1 . 1.350(2) yes
C42 . C47 . 1.394(3) yes
N1 . C44 . 1.338(2) yes
C44 . C45 . 1.382(3) yes
C44 . H441 . 0.96(2) no
C45 . C46 . 1.383(3) yes
C45 . H451 . 0.92(2) no
C46 . C47 . 1.373(3) yes
C46 . H461 . 0.91(3) no
C47 . H471 . 0.91(3) no
P3 . F4 . 1.6097(11) yes
P3 . F1 . 1.5999(11) yes
P3 . F3 . 1.5845(12) yes
P3 . F5 . 1.5715(13) yes
P3 . F2 . 1.5789(12) yes
P3 . F6 . 1.6144(13) 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
P2 . Cu1 . O1 . 73.37(2) yes
P2 . Cu1 . P1 . 129.297(17) yes
O1 . Cu1 . P1 . 73.74(2) yes
P2 . Cu1 . N2 . 109.64(4) yes
O1 . Cu1 . N2 . 162.55(5) yes
P1 . Cu1 . N2 . 113.29(4) yes
P2 . Cu1 . N1 . 106.56(4) yes
O1 . Cu1 . N1 . 86.18(4) yes
P1 . Cu1 . N1 . 108.56(4) yes
N2 . Cu1 . N1 . 76.46(5) yes
Cu1 . P2 . C3 . 113.69(5) yes
Cu1 . P2 . C7 . 110.16(5) yes
C3 . P2 . C7 . 106.80(7) yes
Cu1 . P2 . C32 . 115.53(5) yes
C3 . P2 . C32 . 108.83(7) yes
C7 . P2 . C32 . 100.75(7) yes
P2 . C3 . C4 . 118.34(12) yes
P2 . C3 . C5 . 105.83(11) yes
C4 . C3 . C5 . 107.45(14) yes
P2 . C3 . C6 . 107.69(11) yes
C4 . C3 . C6 . 108.65(15) yes
C5 . C3 . C6 . 108.55(14) yes
C3 . C4 . H41 . 107.7(14) no
C3 . C4 . H43 . 111.7(14) no
H41 . C4 . H43 . 106.8(20) no
C3 . C4 . H42 . 112.9(15) no
H41 . C4 . H42 . 108.2(20) no
H43 . C4 . H42 . 109.3(20) no
C3 . C5 . H51 . 109.6(13) no
C3 . C5 . H53 . 112.0(13) no
H51 . C5 . H53 . 107.4(19) no
C3 . C5 . H52 . 109.8(13) no
H51 . C5 . H52 . 108.1(19) no
H53 . C5 . H52 . 109.9(18) no
C3 . C6 . H61 . 109.6(14) no
C3 . C6 . H62 . 109.9(14) no
H61 . C6 . H62 . 107.8(19) no
C3 . C6 . H63 . 111.8(13) no
H61 . C6 . H63 . 108.8(19) no
H62 . C6 . H63 . 108.9(19) no
P2 . C7 . C8 . 120.40(11) yes
P2 . C7 . C29 . 123.01(12) yes
C8 . C7 . C29 . 116.45(14) yes
C7 . C8 . O1 . 118.00(13) yes
C7 . C8 . C26 . 123.45(14) yes
O1 . C8 . C26 . 118.54(13) yes
C8 . O1 . Cu1 . 117.01(8) yes
C8 . O1 . C10 . 116.04(11) yes
Cu1 . O1 . C10 . 116.22(8) yes
O1 . C10 . C11 . 117.91(13) yes
O1 . C10 . C24 . 118.61(13) yes
C11 . C10 . C24 . 123.48(14) yes
C10 . C11 . P1 . 120.41(11) yes
C10 . C11 . C21 . 116.39(14) yes
P1 . C11 . C21 . 122.72(12) yes
C11 . P1 . Cu1 . 110.05(5) yes
C11 . P1 . C13 . 105.55(7) yes
Cu1 . P1 . C13 . 111.91(6) yes
C11 . P1 . C17 . 101.24(7) yes
Cu1 . P1 . C17 . 116.60(5) yes
C13 . P1 . C17 . 110.42(8) yes
P1 . C13 . C14 . 107.25(13) yes
P1 . C13 . C15 . 118.46(12) yes
C14 . C13 . C15 . 108.78(15) yes
P1 . C13 . C16 . 106.19(12) yes
C14 . C13 . C16 . 108.74(17) yes
C15 . C13 . C16 . 107.12(15) yes
C13 . C14 . H141 . 106.9(16) no
C13 . C14 . H142 . 109.2(16) no
H141 . C14 . H142 . 107(2) no
C13 . C14 . H143 . 110.5(16) no
H141 . C14 . H143 . 111(2) no
H142 . C14 . H143 . 112(2) no
C13 . C15 . H151 . 106.9(14) no
C13 . C15 . H152 . 110.7(13) no
H151 . C15 . H152 . 103.4(19) no
C13 . C15 . H153 . 113.6(14) no
H151 . C15 . H153 . 107.1(19) no
H152 . C15 . H153 . 114.2(19) no
C13 . C16 . H162 . 110.1(15) no
C13 . C16 . H161 . 108.3(16) no
H162 . C16 . H161 . 112(2) no
C13 . C16 . H163 . 112.1(15) no
H162 . C16 . H163 . 105(2) no
H161 . C16 . H163 . 109(2) no
P1 . C17 . C18 . 107.07(12) yes
P1 . C17 . C19 . 106.42(12) yes
C18 . C17 . C19 . 109.28(16) yes
P1 . C17 . C20 . 117.25(13) yes
C18 . C17 . C20 . 108.40(15) yes
C19 . C17 . C20 . 108.23(16) yes
C17 . C18 . H182 . 108.5(15) no
C17 . C18 . H181 . 110.8(15) no
H182 . C18 . H181 . 109(2) no
C17 . C18 . H183 . 112.0(15) no
H182 . C18 . H183 . 110(2) no
H181 . C18 . H183 . 106(2) no
C17 . C19 . H191 . 109.7(15) no
C17 . C19 . H193 . 112.2(14) no
H191 . C19 . H193 . 107(2) no
C17 . C19 . H192 . 110.2(15) no
H191 . C19 . H192 . 106.0(20) no
H193 . C19 . H192 . 111(2) no
C17 . C20 . H201 . 107.6(16) no
C17 . C20 . H203 . 110.5(16) no
H201 . C20 . H203 . 110(2) no
C17 . C20 . H202 . 111.1(16) no
H201 . C20 . H202 . 109(2) no
H203 . C20 . H202 . 109(2) no
C11 . C21 . C22 . 121.38(15) yes
C11 . C21 . H211 . 119.5(12) no
C22 . C21 . H211 . 119.1(12) no
C21 . C22 . C23 . 120.44(15) yes
C21 . C22 . H221 . 118.3(13) no
C23 . C22 . H221 . 121.2(13) no
C22 . C23 . C24 . 120.66(15) yes
C22 . C23 . H231 . 120.5(12) no
C24 . C23 . H231 . 118.8(13) no
C10 . C24 . C23 . 117.60(14) yes
C10 . C24 . C25 . 118.24(14) yes
C23 . C24 . C25 . 124.15(14) yes
C24 . C25 . C26 . 107.26(12) yes
C24 . C25 . C30 . 108.62(13) yes
C26 . C25 . C30 . 108.90(13) yes
C24 . C25 . C31 . 112.05(13) yes
C26 . C25 . C31 . 111.64(14) yes
C30 . C25 . C31 . 108.30(14) yes
C25 . C26 . C8 . 118.05(14) yes
C25 . C26 . C27 . 124.40(14) yes
C8 . C26 . C27 . 117.48(15) yes
C26 . C27 . C28 . 120.88(15) yes
C26 . C27 . H271 . 120.8(13) no
C28 . C27 . H271 . 118.3(13) no
C27 . C28 . C29 . 120.20(16) yes
C27 . C28 . H281 . 120.3(13) no
C29 . C28 . H281 . 119.5(13) no
C7 . C29 . C28 . 121.47(16) yes
C7 . C29 . H291 . 120.5(12) no
C28 . C29 . H291 . 118.0(12) no
C25 . C30 . H301 . 108.8(13) no
C25 . C30 . H302 . 111.5(13) no
H301 . C30 . H302 . 108.9(18) no
C25 . C30 . H303 . 110.2(14) no
H301 . C30 . H303 . 107.7(18) no
H302 . C30 . H303 . 109.7(19) no
C25 . C31 . H312 . 110.0(13) no
C25 . C31 . H311 . 110.6(14) no
H312 . C31 . H311 . 108.3(19) no
C25 . C31 . H313 . 112.6(14) no
H312 . C31 . H313 . 106.6(19) no
H311 . C31 . H313 . 108.6(20) no
P2 . C32 . C33 . 116.59(12) yes
P2 . C32 . C34 . 106.81(11) yes
C33 . C32 . C34 . 105.89(14) yes
P2 . C32 . C35 . 108.72(11) yes
C33 . C32 . C35 . 109.62(14) yes
C34 . C32 . C35 . 108.94(15) yes
C32 . C33 . H332 . 107.3(14) no
C32 . C33 . H331 . 112.4(14) no
H332 . C33 . H331 . 107.0(20) no
C32 . C33 . H333 . 109.8(14) no
H332 . C33 . H333 . 108.1(19) no
H331 . C33 . H333 . 112.0(19) no
C32 . C34 . H341 . 107.4(14) no
C32 . C34 . H343 . 110.5(14) no
H341 . C34 . H343 . 109.6(19) no
C32 . C34 . H342 . 111.4(14) no
H341 . C34 . H342 . 108.9(19) no
H343 . C34 . H342 . 109.0(19) no
C32 . C35 . H351 . 108.3(14) no
C32 . C35 . H353 . 111.7(14) no
H351 . C35 . H353 . 107.6(20) no
C32 . C35 . H352 . 112.4(14) no
H351 . C35 . H352 . 108.4(20) no
H353 . C35 . H352 . 108.4(20) no
Cu1 . N2 . C37 . 113.58(11) yes
Cu1 . N2 . C41 . 127.39(12) yes
C37 . N2 . C41 . 117.97(15) yes
N2 . C37 . C38 . 121.61(17) yes
N2 . C37 . C42 . 116.14(14) yes
C38 . C37 . C42 . 122.24(17) yes
C37 . C38 . C39 . 119.1(2) yes
C37 . C38 . H381 . 117.3(15) no
C39 . C38 . H381 . 123.6(15) no
C38 . C39 . C40 . 119.38(18) yes
C38 . C39 . H391 . 121.0(17) no
C40 . C39 . H391 . 119.6(16) no
C39 . C40 . C41 . 118.65(19) yes
C39 . C40 . H401 . 122.0(14) no
C41 . C40 . H401 . 119.3(14) no
C40 . C41 . N2 . 123.21(19) yes
C40 . C41 . H411 . 119.8(13) no
N2 . C41 . H411 . 117.0(13) no
C37 . C42 . N1 . 116.07(15) yes
C37 . C42 . C47 . 122.48(16) yes
N1 . C42 . C47 . 121.45(17) yes
C42 . N1 . Cu1 . 114.92(11) yes
C42 . N1 . C44 . 118.25(15) yes
Cu1 . N1 . C44 . 126.26(12) yes
N1 . C44 . C45 . 123.16(17) yes
N1 . C44 . H441 . 116.5(13) no
C45 . C44 . H441 . 120.3(13) no
C44 . C45 . C46 . 118.40(18) yes
C44 . C45 . H451 . 119.0(14) no
C46 . C45 . H451 . 122.6(14) no
C45 . C46 . C47 . 119.25(18) yes
C45 . C46 . H461 . 120.3(16) no
C47 . C46 . H461 . 120.5(16) no
C42 . C47 . C46 . 119.43(19) yes
C42 . C47 . H471 . 120.3(15) no
C46 . C47 . H471 . 120.2(15) no
F4 . P3 . F1 . 87.39(6) yes
F4 . P3 . F3 . 177.53(7) yes
F1 . P3 . F3 . 90.77(6) yes
F4 . P3 . F5 . 90.38(7) yes
F1 . P3 . F5 . 90.10(8) yes
F3 . P3 . F5 . 91.26(8) yes
F4 . P3 . F2 . 91.09(7) yes
F1 . P3 . F2 . 177.48(8) yes
F3 . P3 . F2 . 90.69(7) yes
F5 . P3 . F2 . 91.91(9) yes
F4 . P3 . F6 . 87.98(7) yes
F1 . P3 . F6 . 89.23(7) yes
F3 . P3 . F6 . 90.35(8) yes
F5 . P3 . F6 . 178.26(7) yes
F2 . P3 . F6 . 88.71(8) 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
C16 . H161 . N1 . 128.6(20) 0.936 2.488 3.158(3) yes
C21 . H211 . C15 . 124.3(15) 0.924 2.552 3.166(3) yes
C33 . H331 . C4 . 132.1(18) 0.949 2.550 3.263(3) yes
C34 . H343 . N1 . 143.0(19) 0.978 2.387 3.223(3) yes
C44 . H441 . O1 . 131.5(16) 0.956 2.464 3.180(3) yes


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

data_SK170_123K
_database_code_depnum_ccdc_archive 'CCDC 1583822'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'SK170_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
 DCM / Et2O
;

#end of refcif 
_cell_length_a                   12.3873(9)
_cell_length_b                   12.5363(9)
_cell_length_c                   15.3282(12)
_cell_angle_alpha                104.142(3)
_cell_angle_beta                 109.108(2)
_cell_angle_gamma                103.339(2)
_cell_volume                     2051.8(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag 0.1306 4.2820 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.47 Fooo =    940.00 Mu =     55.76 M =    907.69
# Found Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.47 FOOO =    940.00 Mu =     55.76 M =    907.68

_chemical_formula_sum            'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_weight         907.68


_cell_measurement_reflns_used    7878
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    5.576

# Sheldrick geometric approximatio 0.64 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.72
_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            26703
_reflns_number_total             7397
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7397 
# Theoretical number of reflections is about 15612 


_diffrn_reflns_theta_min         3.254
_diffrn_reflns_theta_max         70.153
_diffrn_measured_fraction_theta_max 0.948

_diffrn_reflns_theta_full        70.04
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -15
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.74
_refine_diff_density_max         1.29


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7336
_refine_ls_number_restraints     100
_refine_ls_number_parameters     523
_oxford_refine_ls_R_factor_ref   0.0387
_refine_ls_wR_factor_ref         0.0779
_refine_ls_goodness_of_fit_ref   0.8973
_refine_ls_shift/su_max          0.0005478
_refine_ls_shift/su_mean         0.0000292


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7337
_refine_ls_R_factor_all          0.0387
_refine_ls_wR_factor_all         0.0779

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7256
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.0779

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.52 1.86 0.473 
;

# 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
Ag1 Ag 0.621695(17) 0.369893(17) 0.253319(15) 0.0272 1.0000 Uani . . . . . .
O1 O 0.45576(16) 0.51509(15) 0.23683(13) 0.0264 1.0000 Uani . . . . . .
N1 N 0.8069(2) 0.3280(2) 0.22613(19) 0.0353 1.0000 Uani . . . . . .
N2 N 0.6703(2) 0.2054(2) 0.3055(2) 0.0388 1.0000 Uani . . . . . .
P1 P 0.70268(6) 0.56547(6) 0.38900(5) 0.0238 1.0000 Uani . . . . . .
P2 P 0.42421(6) 0.28308(5) 0.10219(5) 0.0236 1.0000 Uani . . . . . .
P3 P 0.08151(6) -0.05610(6) 0.27164(6) 0.0311 1.0000 Uani . U . . . .
C3 C 0.3328(2) 0.3774(2) 0.07738(19) 0.0244 1.0000 Uani . . . . . .
C4 C 0.2328(2) 0.3440(2) -0.0113(2) 0.0316 1.0000 Uani . . . . . .
C5 C 0.1568(3) 0.4091(3) -0.0267(2) 0.0362 1.0000 Uani . . . . . .
C6 C 0.1786(3) 0.5087(3) 0.0485(2) 0.0327 1.0000 Uani . . . . . .
C7 C 0.2768(2) 0.5478(2) 0.13861(19) 0.0254 1.0000 Uani . . . . . .
C8 C 0.3545(2) 0.4822(2) 0.15131(18) 0.0224 1.0000 Uani . . . . . .
C10 C 0.4862(2) 0.6164(2) 0.31347(18) 0.0221 1.0000 Uani . . . . . .
C11 C 0.5967(2) 0.6466(2) 0.39372(19) 0.0250 1.0000 Uani . . . . . .
C13 C 0.8194(2) 0.6689(2) 0.3662(2) 0.0290 1.0000 Uani . . . . . .
C14 C 0.8597(3) 0.7984(3) 0.4270(3) 0.0406 1.0000 Uani . . . . . .
C15 C 0.7578(3) 0.6529(3) 0.2568(2) 0.0375 1.0000 Uani . . . . . .
C16 C 0.9316(3) 0.6310(3) 0.3834(2) 0.0350 1.0000 Uani . . . . . .
C17 C 0.7653(3) 0.5512(3) 0.5143(2) 0.0327 1.0000 Uani . . . . . .
C18 C 0.6559(3) 0.5012(4) 0.5349(3) 0.0491 1.0000 Uani . . . . . .
C19 C 0.8561(3) 0.6600(3) 0.6023(3) 0.0545 1.0000 Uani . . . . . .
C20 C 0.8313(3) 0.4623(3) 0.5059(3) 0.0442 1.0000 Uani . . . . . .
C21 C 0.6277(2) 0.7463(3) 0.4745(2) 0.0326 1.0000 Uani . . . . . .
C22 C 0.5530(3) 0.8131(3) 0.4753(2) 0.0357 1.0000 Uani . . . . . .
C23 C 0.4469(3) 0.7827(2) 0.3934(2) 0.0320 1.0000 Uani . . . . . .
C24 C 0.4104(2) 0.6843(2) 0.31052(19) 0.0244 1.0000 Uani . . . . . .
C25 C 0.2935(2) 0.6546(2) 0.22161(19) 0.0261 1.0000 Uani . . . . . .
C26 C 0.2981(3) 0.7608(3) 0.1866(2) 0.0389 1.0000 Uani . . . . . .
C27 C 0.1853(2) 0.6268(3) 0.2505(2) 0.0345 1.0000 Uani . . . . . .
C28 C 0.3165(3) 0.1664(2) 0.1213(2) 0.0337 1.0000 Uani . . . . . .
C29 C 0.3212(3) 0.2263(3) 0.2239(2) 0.0397 1.0000 Uani . . . . . .
C30 C 0.3638(3) 0.0639(3) 0.1224(3) 0.0437 1.0000 Uani . . . . . .
C31 C 0.1834(3) 0.1184(3) 0.0465(3) 0.0427 1.0000 Uani . . . . . .
C32 C 0.4506(3) 0.2283(2) -0.0128(2) 0.0292 1.0000 Uani . . . . . .
C33 C 0.5521(3) 0.1751(3) 0.0152(2) 0.0389 1.0000 Uani . . . . . .
C34 C 0.4997(3) 0.3369(3) -0.0360(2) 0.0375 1.0000 Uani . . . . . .
C35 C 0.3454(3) 0.1358(3) -0.1049(2) 0.0439 1.0000 Uani . . . . . .
C37 C 0.7676(3) 0.1804(2) 0.2991(2) 0.0304 1.0000 Uani . . . . . .
C38 C 0.8191(3) 0.1144(3) 0.3501(2) 0.0386 1.0000 Uani . . . . . .
C39 C 0.7702(3) 0.0739(3) 0.4090(3) 0.0476 1.0000 Uani . . . . . .
C40 C 0.6682(4) 0.0971(3) 0.4141(3) 0.0536 1.0000 Uani . . . . . .
C41 C 0.6221(4) 0.1627(3) 0.3616(3) 0.0525 1.0000 Uani . . . . . .
C42 C 0.8197(2) 0.2275(2) 0.2361(2) 0.0293 1.0000 Uani . . . . . .
C44 C 0.8576(3) 0.3723(3) 0.1724(2) 0.0417 1.0000 Uani . . . . . .
C45 C 0.9197(3) 0.3197(3) 0.1253(2) 0.0413 1.0000 Uani . . . . . .
C46 C 0.9296(3) 0.2156(3) 0.1338(2) 0.0430 1.0000 Uani . . . . . .
C47 C 0.8798(3) 0.1692(3) 0.1899(2) 0.0366 1.0000 Uani . . . . . .
F1 F 0.22385(19) -0.0204(2) 0.3089(2) 0.0882 1.0000 Uani . U . . . .
F2 F -0.06112(18) -0.0879(2) 0.2303(2) 0.0754 1.0000 Uani . U . . . .
F3 F 0.1060(5) 0.0751(4) 0.2822(7) 0.1103 0.6500 Uani . U . . 1 .
F4 F 0.0784(6) -0.0197(6) 0.3784(4) 0.0990 0.6500 Uani . U . . 1 .
F5 F 0.0545(5) -0.1851(3) 0.2663(5) 0.0760 0.6500 Uani . U . . 1 .
F6 F 0.0866(6) -0.0949(6) 0.1698(4) 0.0924 0.6500 Uani . U . . 1 .
F7 F 0.0612(8) 0.0164(10) 0.1986(8) 0.0837 0.3500 Uani . U . . 2 .
F8 F 0.0937(8) 0.0446(11) 0.3547(7) 0.0928 0.3500 Uani . U . . 2 .
F9 F 0.0998(11) -0.1326(13) 0.3347(11) 0.1160 0.3500 Uani . U . . 2 .
F10 F 0.0648(8) -0.1591(9) 0.1799(8) 0.0910 0.3500 Uani . U . . 2 .
H41 H 0.2143 0.2763 -0.0611 0.0363 1.0000 Uiso R . . . . .
H51 H 0.0928 0.3833 -0.0872 0.0424 1.0000 Uiso R . . . . .
H61 H 0.1273 0.5517 0.0398 0.0385 1.0000 Uiso R . . . . .
H141 H 0.9173 0.8415 0.4078 0.0581 1.0000 Uiso R . . . . .
H143 H 0.8976 0.8108 0.4965 0.0586 1.0000 Uiso R . . . . .
H142 H 0.7886 0.8238 0.4137 0.0587 1.0000 Uiso R . . . . .
H151 H 0.8131 0.7004 0.2394 0.0543 1.0000 Uiso R . . . . .
H152 H 0.6875 0.6764 0.2443 0.0550 1.0000 Uiso R . . . . .
H153 H 0.7325 0.5731 0.2149 0.0551 1.0000 Uiso R . . . . .
H161 H 0.9804 0.6709 0.3560 0.0488 1.0000 Uiso R . . . . .
H162 H 0.9784 0.6529 0.4531 0.0499 1.0000 Uiso R . . . . .
H163 H 0.9052 0.5480 0.3514 0.0510 1.0000 Uiso R . . . . .
H181 H 0.6779 0.4759 0.5906 0.0697 1.0000 Uiso R . . . . .
H182 H 0.6162 0.5588 0.5474 0.0698 1.0000 Uiso R . . . . .
H183 H 0.5994 0.4335 0.4782 0.0695 1.0000 Uiso R . . . . .
H192 H 0.8814 0.6359 0.6592 0.0767 1.0000 Uiso R . . . . .
H191 H 0.9284 0.6963 0.5916 0.0777 1.0000 Uiso R . . . . .
H193 H 0.8140 0.7153 0.6139 0.0773 1.0000 Uiso R . . . . .
H202 H 0.8609 0.4483 0.5661 0.0638 1.0000 Uiso R . . . . .
H201 H 0.8984 0.4868 0.4879 0.0647 1.0000 Uiso R . . . . .
H203 H 0.7750 0.3904 0.4548 0.0646 1.0000 Uiso R . . . . .
H211 H 0.7014 0.7694 0.5296 0.0376 1.0000 Uiso R . . . . .
H221 H 0.5754 0.8780 0.5311 0.0424 1.0000 Uiso R . . . . .
H231 H 0.3989 0.8300 0.3944 0.0368 1.0000 Uiso R . . . . .
H261 H 0.2984 0.8244 0.2370 0.0573 1.0000 Uiso R . . . . .
H263 H 0.3694 0.7826 0.1729 0.0575 1.0000 Uiso R . . . . .
H262 H 0.2260 0.7379 0.1281 0.0576 1.0000 Uiso R . . . . .
H271 H 0.1991 0.6893 0.3080 0.0515 1.0000 Uiso R . . . . .
H272 H 0.1130 0.6161 0.1964 0.0512 1.0000 Uiso R . . . . .
H273 H 0.1752 0.5561 0.2646 0.0504 1.0000 Uiso R . . . . .
H291 H 0.2703 0.1722 0.2397 0.0580 1.0000 Uiso R . . . . .
H292 H 0.4024 0.2526 0.2734 0.0576 1.0000 Uiso R . . . . .
H293 H 0.2936 0.2919 0.2250 0.0575 1.0000 Uiso R . . . . .
H301 H 0.3247 0.0158 0.1510 0.0644 1.0000 Uiso R . . . . .
H302 H 0.4502 0.0947 0.1636 0.0636 1.0000 Uiso R . . . . .
H303 H 0.3481 0.0163 0.0556 0.0634 1.0000 Uiso R . . . . .
H312 H 0.1407 0.0581 0.0634 0.0619 1.0000 Uiso R . . . . .
H311 H 0.1774 0.0866 -0.0193 0.0621 1.0000 Uiso R . . . . .
H313 H 0.1463 0.1778 0.0496 0.0618 1.0000 Uiso R . . . . .
H332 H 0.5746 0.1497 -0.0378 0.0559 1.0000 Uiso R . . . . .
H331 H 0.6210 0.2312 0.0688 0.0566 1.0000 Uiso R . . . . .
H333 H 0.5280 0.1098 0.0350 0.0553 1.0000 Uiso R . . . . .
H341 H 0.5246 0.3151 -0.0880 0.0540 1.0000 Uiso R . . . . .
H343 H 0.5682 0.3939 0.0207 0.0555 1.0000 Uiso R . . . . .
H342 H 0.4370 0.3713 -0.0544 0.0548 1.0000 Uiso R . . . . .
H351 H 0.3762 0.1135 -0.1545 0.0618 1.0000 Uiso R . . . . .
H353 H 0.2812 0.1657 -0.1312 0.0623 1.0000 Uiso R . . . . .
H352 H 0.3119 0.0667 -0.0911 0.0618 1.0000 Uiso R . . . . .
H381 H 0.8867 0.0984 0.3434 0.0449 1.0000 Uiso R . . . . .
H391 H 0.8046 0.0307 0.4450 0.0562 1.0000 Uiso R . . . . .
H401 H 0.6333 0.0683 0.4531 0.0625 1.0000 Uiso R . . . . .
H411 H 0.5533 0.1785 0.3637 0.0584 1.0000 Uiso R . . . . .
H441 H 0.8503 0.4430 0.1669 0.0485 1.0000 Uiso R . . . . .
H451 H 0.9558 0.3529 0.0894 0.0470 1.0000 Uiso R . . . . .
H461 H 0.9665 0.1744 0.1012 0.0507 1.0000 Uiso R . . . . .
H471 H 0.8869 0.0990 0.1967 0.0435 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.097261(17)
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
Ag1 . N1 . 2.606(2) yes
Ag1 . N2 . 2.514(2) yes
Ag1 . P1 . 2.5200(7) yes
Ag1 . P2 . 2.5228(7) yes
O1 . C8 . 1.372(3) yes
O1 . C10 . 1.377(3) yes
N1 . C42 . 1.343(4) yes
N1 . C44 . 1.335(4) yes
N2 . C37 . 1.340(4) yes
N2 . C41 . 1.339(4) yes
P1 . C11 . 1.845(3) yes
P1 . C13 . 1.893(3) yes
P1 . C17 . 1.892(3) yes
P2 . C3 . 1.839(3) yes
P2 . C28 . 1.889(3) yes
P2 . C32 . 1.890(3) yes
P3 . F1 . 1.577(2) yes
P3 . F2 . 1.581(2) yes
P3 . F3 . 1.559(4) yes
P3 . F4 . 1.604(5) yes
P3 . F5 . 1.550(4) yes
P3 . F6 . 1.544(5) yes
C3 . C4 . 1.392(4) yes
C3 . C8 . 1.411(4) yes
C4 . C5 . 1.382(4) yes
C4 . H41 . 0.914 no
C5 . C6 . 1.378(4) yes
C5 . H51 . 0.921 no
C6 . C7 . 1.386(4) yes
C6 . H61 . 0.922 no
C7 . C8 . 1.400(3) yes
C7 . C25 . 1.524(4) yes
C10 . C11 . 1.401(3) yes
C10 . C24 . 1.403(3) yes
C11 . C21 . 1.397(4) yes
C13 . C14 . 1.527(4) yes
C13 . C15 . 1.537(4) yes
C13 . C16 . 1.534(4) yes
C14 . H141 . 0.961 no
C14 . H143 . 0.968 no
C14 . H142 . 0.981 no
C15 . H151 . 0.950 no
C15 . H152 . 0.959 no
C15 . H153 . 0.960 no
C16 . H161 . 0.960 no
C16 . H162 . 0.965 no
C16 . H163 . 0.959 no
C17 . C18 . 1.522(4) yes
C17 . C19 . 1.532(5) yes
C17 . C20 . 1.531(4) yes
C18 . H181 . 0.960 no
C18 . H182 . 0.978 no
C18 . H183 . 0.966 no
C19 . H192 . 0.972 no
C19 . H191 . 0.990 no
C19 . H193 . 0.975 no
C20 . H202 . 0.951 no
C20 . H201 . 0.967 no
C20 . H203 . 0.959 no
C21 . C22 . 1.385(4) yes
C21 . H211 . 0.940 no
C22 . C23 . 1.379(4) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.393(4) yes
C23 . H231 . 0.933 no
C24 . C25 . 1.518(4) yes
C25 . C26 . 1.548(4) yes
C25 . C27 . 1.537(4) yes
C26 . H261 . 0.962 no
C26 . H263 . 0.969 no
C26 . H262 . 0.957 no
C27 . H271 . 0.960 no
C27 . H272 . 0.956 no
C27 . H273 . 0.953 no
C28 . C29 . 1.544(4) yes
C28 . C30 . 1.531(4) yes
C28 . C31 . 1.538(4) yes
C29 . H291 . 0.948 no
C29 . H292 . 0.959 no
C29 . H293 . 0.960 no
C30 . H301 . 0.962 no
C30 . H302 . 0.970 no
C30 . H303 . 0.980 no
C31 . H312 . 0.958 no
C31 . H311 . 0.961 no
C31 . H313 . 0.960 no
C32 . C33 . 1.544(4) yes
C32 . C34 . 1.531(4) yes
C32 . C35 . 1.528(4) yes
C33 . H332 . 0.948 no
C33 . H331 . 0.937 no
C33 . H333 . 0.960 no
C34 . H341 . 0.949 no
C34 . H343 . 0.959 no
C34 . H342 . 0.969 no
C35 . H351 . 0.968 no
C35 . H353 . 0.968 no
C35 . H352 . 0.973 no
C37 . C38 . 1.391(4) yes
C37 . C42 . 1.487(4) yes
C38 . C39 . 1.372(5) yes
C38 . H381 . 0.936 no
C39 . C40 . 1.382(5) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.375(5) yes
C40 . H401 . 0.936 no
C41 . H411 . 0.927 no
C42 . C47 . 1.390(4) yes
C44 . C45 . 1.383(4) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.372(5) yes
C45 . H451 . 0.929 no
C46 . C47 . 1.372(5) yes
C46 . H461 . 0.926 no
C47 . H471 . 0.932 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 . Ag1 . N2 . 65.94(8) yes
N1 . Ag1 . P1 . 107.17(6) yes
N2 . Ag1 . P1 . 115.78(7) yes
N1 . Ag1 . P2 . 115.19(6) yes
N2 . Ag1 . P2 . 107.93(7) yes
P1 . Ag1 . P2 . 128.27(2) yes
C8 . O1 . C10 . 120.69(19) yes
Ag1 . N1 . C42 . 114.39(19) yes
Ag1 . N1 . C44 . 123.7(2) yes
C42 . N1 . C44 . 117.4(3) yes
Ag1 . N2 . C37 . 118.84(19) yes
Ag1 . N2 . C41 . 121.2(2) yes
C37 . N2 . C41 . 117.7(3) yes
Ag1 . P1 . C11 . 117.46(8) yes
Ag1 . P1 . C13 . 107.91(9) yes
C11 . P1 . C13 . 101.08(12) yes
Ag1 . P1 . C17 . 111.12(10) yes
C11 . P1 . C17 . 106.05(12) yes
C13 . P1 . C17 . 112.98(12) yes
Ag1 . P2 . C3 . 117.65(8) yes
Ag1 . P2 . C28 . 108.21(10) yes
C3 . P2 . C28 . 100.39(12) yes
Ag1 . P2 . C32 . 110.93(9) yes
C3 . P2 . C32 . 105.82(12) yes
C28 . P2 . C32 . 113.61(13) yes
F1 . P3 . F2 . 176.79(18) yes
F1 . P3 . F3 . 83.8(2) yes
F2 . P3 . F3 . 93.9(2) yes
F1 . P3 . F4 . 96.6(3) yes
F2 . P3 . F4 . 85.5(3) yes
F3 . P3 . F4 . 86.6(4) yes
F1 . P3 . F5 . 97.6(2) yes
F2 . P3 . F5 . 84.8(2) yes
F3 . P3 . F5 . 176.5(4) yes
F4 . P3 . F5 . 90.1(3) yes
F1 . P3 . F6 . 82.4(3) yes
F2 . P3 . F6 . 95.6(3) yes
F3 . P3 . F6 . 95.4(4) yes
F4 . P3 . F6 . 177.7(4) yes
F5 . P3 . F6 . 88.0(3) yes
P2 . C3 . C4 . 121.8(2) yes
P2 . C3 . C8 . 120.97(19) yes
C4 . C3 . C8 . 117.0(2) yes
C3 . C4 . C5 . 122.0(3) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 117.7 no
C4 . C5 . C6 . 119.3(3) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 122.5 no
C5 . C6 . C7 . 122.0(2) yes
C5 . C6 . H61 . 120.1 no
C7 . C6 . H61 . 117.9 no
C6 . C7 . C8 . 117.6(2) yes
C6 . C7 . C25 . 120.2(2) yes
C8 . C7 . C25 . 122.1(2) yes
C3 . C8 . C7 . 122.1(2) yes
C3 . C8 . O1 . 115.8(2) yes
C7 . C8 . O1 . 122.1(2) yes
O1 . C10 . C11 . 115.8(2) yes
O1 . C10 . C24 . 121.6(2) yes
C11 . C10 . C24 . 122.6(2) yes
P1 . C11 . C10 . 121.38(19) yes
P1 . C11 . C21 . 121.25(19) yes
C10 . C11 . C21 . 117.2(2) yes
P1 . C13 . C14 . 116.0(2) yes
P1 . C13 . C15 . 104.71(19) yes
C14 . C13 . C15 . 108.5(2) yes
P1 . C13 . C16 . 109.17(19) yes
C14 . C13 . C16 . 109.0(2) yes
C15 . C13 . C16 . 109.3(2) yes
C13 . C14 . H141 . 108.1 no
C13 . C14 . H143 . 110.3 no
H141 . C14 . H143 . 109.5 no
C13 . C14 . H142 . 109.2 no
H141 . C14 . H142 . 110.2 no
H143 . C14 . H142 . 109.7 no
C13 . C15 . H151 . 109.3 no
C13 . C15 . H152 . 110.8 no
H151 . C15 . H152 . 108.1 no
C13 . C15 . H153 . 112.0 no
H151 . C15 . H153 . 108.8 no
H152 . C15 . H153 . 107.8 no
C13 . C16 . H161 . 108.0 no
C13 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 108.9 no
C13 . C16 . H163 . 108.7 no
H161 . C16 . H163 . 110.6 no
H162 . C16 . H163 . 110.8 no
P1 . C17 . C18 . 106.22(19) yes
P1 . C17 . C19 . 118.7(2) yes
C18 . C17 . C19 . 109.5(3) yes
P1 . C17 . C20 . 107.2(2) yes
C18 . C17 . C20 . 108.9(3) yes
C19 . C17 . C20 . 106.0(3) yes
C17 . C18 . H181 . 111.9 no
C17 . C18 . H182 . 111.1 no
H181 . C18 . H182 . 108.5 no
C17 . C18 . H183 . 108.1 no
H181 . C18 . H183 . 107.5 no
H182 . C18 . H183 . 109.7 no
C17 . C19 . H192 . 107.5 no
C17 . C19 . H191 . 112.3 no
H192 . C19 . H191 . 109.3 no
C17 . C19 . H193 . 108.0 no
H192 . C19 . H193 . 108.9 no
H191 . C19 . H193 . 110.7 no
C17 . C20 . H202 . 110.9 no
C17 . C20 . H201 . 112.7 no
H202 . C20 . H201 . 108.8 no
C17 . C20 . H203 . 108.4 no
H202 . C20 . H203 . 109.1 no
H201 . C20 . H203 . 106.9 no
C11 . C21 . C22 . 121.6(3) yes
C11 . C21 . H211 . 119.5 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C23 . 119.4(3) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 121.2 no
C22 . C23 . C24 . 121.9(2) yes
C22 . C23 . H231 . 118.3 no
C24 . C23 . H231 . 119.8 no
C10 . C24 . C23 . 117.2(2) yes
C10 . C24 . C25 . 122.6(2) yes
C23 . C24 . C25 . 120.2(2) yes
C7 . C25 . C24 . 110.5(2) yes
C7 . C25 . C26 . 110.0(2) yes
C24 . C25 . C26 . 109.1(2) yes
C7 . C25 . C27 . 108.5(2) yes
C24 . C25 . C27 . 109.3(2) yes
C26 . C25 . C27 . 109.5(2) yes
C25 . C26 . H261 . 108.6 no
C25 . C26 . H263 . 110.0 no
H261 . C26 . H263 . 111.2 no
C25 . C26 . H262 . 107.3 no
H261 . C26 . H262 . 109.3 no
H263 . C26 . H262 . 110.2 no
C25 . C27 . H271 . 109.7 no
C25 . C27 . H272 . 108.9 no
H271 . C27 . H272 . 111.0 no
C25 . C27 . H273 . 110.6 no
H271 . C27 . H273 . 108.7 no
H272 . C27 . H273 . 107.8 no
P2 . C28 . C29 . 104.40(19) yes
P2 . C28 . C30 . 109.3(2) yes
C29 . C28 . C30 . 109.8(3) yes
P2 . C28 . C31 . 116.4(2) yes
C29 . C28 . C31 . 108.3(2) yes
C30 . C28 . C31 . 108.5(3) yes
C28 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 110.7 no
H291 . C29 . H292 . 108.4 no
C28 . C29 . H293 . 110.9 no
H291 . C29 . H293 . 108.4 no
H292 . C29 . H293 . 108.9 no
C28 . C30 . H301 . 109.6 no
C28 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 107.7 no
C28 . C30 . H303 . 111.0 no
H301 . C30 . H303 . 109.2 no
H302 . C30 . H303 . 110.5 no
C28 . C31 . H312 . 107.2 no
C28 . C31 . H311 . 110.8 no
H312 . C31 . H311 . 109.8 no
C28 . C31 . H313 . 111.6 no
H312 . C31 . H313 . 108.3 no
H311 . C31 . H313 . 109.2 no
P2 . C32 . C33 . 106.50(19) yes
P2 . C32 . C34 . 106.04(18) yes
C33 . C32 . C34 . 108.1(2) yes
P2 . C32 . C35 . 119.0(2) yes
C33 . C32 . C35 . 106.7(2) yes
C34 . C32 . C35 . 110.0(3) yes
C32 . C33 . H332 . 111.9 no
C32 . C33 . H331 . 109.5 no
H332 . C33 . H331 . 108.4 no
C32 . C33 . H333 . 111.5 no
H332 . C33 . H333 . 108.2 no
H331 . C33 . H333 . 107.1 no
C32 . C34 . H341 . 109.2 no
C32 . C34 . H343 . 110.4 no
H341 . C34 . H343 . 108.7 no
C32 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 110.4 no
H343 . C34 . H342 . 108.6 no
C32 . C35 . H351 . 108.1 no
C32 . C35 . H353 . 111.7 no
H351 . C35 . H353 . 108.0 no
C32 . C35 . H352 . 111.1 no
H351 . C35 . H352 . 108.8 no
H353 . C35 . H352 . 109.1 no
N2 . C37 . C38 . 121.7(3) yes
N2 . C37 . C42 . 117.3(2) yes
C38 . C37 . C42 . 121.0(3) yes
C37 . C38 . C39 . 119.6(3) yes
C37 . C38 . H381 . 119.3 no
C39 . C38 . H381 . 121.1 no
C38 . C39 . C40 . 118.9(3) yes
C38 . C39 . H391 . 121.0 no
C40 . C39 . H391 . 120.1 no
C39 . C40 . C41 . 118.2(3) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 122.5 no
C40 . C41 . N2 . 123.8(3) yes
C40 . C41 . H411 . 119.4 no
N2 . C41 . H411 . 116.8 no
C37 . C42 . N1 . 117.6(2) yes
C37 . C42 . C47 . 120.7(3) yes
N1 . C42 . C47 . 121.7(3) yes
N1 . C44 . C45 . 123.9(3) yes
N1 . C44 . H441 . 117.3 no
C45 . C44 . H441 . 118.8 no
C44 . C45 . C46 . 118.2(3) yes
C44 . C45 . H451 . 122.5 no
C46 . C45 . H451 . 119.3 no
C45 . C46 . C47 . 118.9(3) yes
C45 . C46 . H461 . 122.0 no
C47 . C46 . H461 . 119.1 no
C42 . C47 . C46 . 119.8(3) yes
C42 . C47 . H471 . 120.8 no
C46 . C47 . H471 . 119.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C20 . H203 . N2 . 165 0.96 2.52 3.461(5) yes
C33 . H331 . N1 . 163 0.94 2.50 3.404(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
-2 4 0 x .
-2 2 3 x .
-3 0 3 x .
-4 3 0 x .
5 -3 1 x .
-5 0 5 x .
1 3 0 x .
-5 4 1 x .
-3 1 5 x .
-4 -4 4 x .
2 1 2 x .
-1 3 1 x .
-3 4 0 x .
1 3 1 x .
2 -2 4 x .
-1 -1 6 x .
-6 -1 5 x .
-2 2 4 x .
2 -3 2 x .
-2 4 2 x .
-3 5 5 x .
-5 1 2 x .
3 1 2 x .
4 -5 1 x .
-2 2 1 x .
-3 -3 2 x .
3 -6 3 x .
3 0 4 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK168_123K
_database_code_depnum_ccdc_archive 'CCDC 1583821'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
_audit_creation_date             2017-10-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'alex in I222'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
 
;
#end of refcif 
_cell_length_a                   10.6543(8)
_cell_length_b                   11.1834(14)
_cell_length_c                   15.7615(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1878.0(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 2 m m '
_symmetry_space_group_name_Hall  'I -2 2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
x,y,-z
x+1/2,y+1/2,-z+1/2
x,-y,-z
x+1/2,-y+1/2,-z+1/2
x,-y,z
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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C41 H55 Br1 Cu1 F6 N2 O1 P3 
# Dc =      1.67 Fooo =    972.00 Mu =     38.63 M =    942.26
# Found Formula = C31 H52 Cu1 F6 O3 P3 
# Dc =      1.31 FOOO =    780.00 Mu =     25.38 M =    743.21

_chemical_formula_sum            'C31 H52 Cu1 F6 O3 P3'
_chemical_formula_moiety         'C31 H52 Cu1 F6 O3 P3'
_chemical_formula_weight         743.21


_cell_measurement_reflns_used    3602
_cell_measurement_theta_min      12
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.538

# Sheldrick geometric approximatio 0.78 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.88
_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            3944
_reflns_number_total             1711
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 1711 
# Number of reflections with Friedels Law is 995 
# Theoretical number of reflections is about 893 


_diffrn_reflns_theta_min         12.269
_diffrn_reflns_theta_max         70.207
_diffrn_measured_fraction_theta_max 0.959

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.968


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

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -3.78
_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         1698
_refine_ls_number_restraints     190
_refine_ls_number_parameters     126
_oxford_refine_ls_R_factor_ref   0.1497
_refine_ls_wR_factor_ref         0.1635
_refine_ls_goodness_of_fit_ref   1.1082
_refine_ls_shift/su_max          0.0016338
_refine_ls_shift/su_mean         0.0000268


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1705
_refine_ls_R_factor_all          0.1505
_refine_ls_wR_factor_all         0.1639

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1698
_refine_ls_R_factor_gt           0.1497
_refine_ls_wR_factor_gt          0.1635

_refine_ls_abs_structure_Flack   0.13(13)
_refine_ls_abs_structure_details 'Flack (1983), 716 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef 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: 
 1.40 1.61 0.770 0.163 0.284E-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
C9 C 0.598(2) 0.5000 0.5000 0.066(3) 1.0000 Uiso DS U . . . .
C3 C 0.5169(18) 0.3922(7) 0.500000(7) 0.071(3) 1.0000 Uiso DS U . . . .
P2 P 1.3292(5) 0.0000 0.5000 0.0464 1.0000 Uani DS TU . . . .
Cu1 Cu 1.0914(3) 0.5000 0.5000 0.0274 1.0000 Uani S TU . . . .
P1 P 1.0627(3) 0.5000 0.36124(17) 0.0252 1.0000 Uani S TU . . . .
C4 C 0.8875(11) 0.5000 0.3521(7) 0.0256 1.0000 Uani S TU . . . .
C5 C 0.8299(12) 0.500000(7) 0.2727(7) 0.0286 1.0000 Uani S TU . . . .
C6 C 0.6975(12) 0.500000(7) 0.2670(9) 0.0328 1.0000 Uani S TU . . . .
C7 C 0.6298(12) 0.500000(7) 0.3389(10) 0.0374 1.0000 Uani S TU . . . .
C8 C 0.8164(13) 0.5000 0.4227(9) 0.0446 1.0000 Uani S TU . . . .
O1 O 0.8799(13) 0.5000 0.5000 0.0727 1.0000 Uani S TU . . . .
C10 C 1.1161(9) 0.3574(8) 0.3107(5) 0.0344 1.0000 Uani . U . . . .
C11 C 1.0936(17) 0.3452(10) 0.2156(6) 0.0616 1.0000 Uani . U . . . .
C12 C 1.0434(19) 0.2560(11) 0.3574(10) 0.0778 1.0000 Uani . U . . . .
C13 C 1.2590(13) 0.3457(15) 0.3275(12) 0.0767 1.0000 Uani . U . . . .
C1 C 0.6829(15) 0.5000 0.4236(12) 0.0614 1.0000 Uani DS TU . . . .
F1 F 1.4327(15) 0.0000 0.5613(10) 0.1003 1.0000 Uani DS TU . . . .
F2 F 1.2216(15) 0.0000 0.4360(10) 0.0981 1.0000 Uani DS TU . . . .
F5 F 1.3320(14) 0.1328(14) 0.5000 0.0962 1.0000 Uani DS TU . . . .
O2 O 0.2483(13) 0.7113(13) 1.000000(10) 0.0675 1.0000 Uani S T . . . .
H51 H 0.8796 0.5000 0.2226 0.0337 1.0000 Uiso RS . . . . .
H61 H 0.6572 0.5000 0.2132 0.0393 1.0000 Uiso RS . . . . .
H71 H 0.5409 0.5000 0.3337 0.0451 1.0000 Uiso RS . . . . .
H111 H 1.1241 0.2701 0.1964 0.0729 1.0000 Uiso R . . . . .
H112 H 1.1352 0.4077 0.1860 0.0729 1.0000 Uiso R . . . . .
H113 H 1.0059 0.3501 0.2054 0.0729 1.0000 Uiso R . . . . .
H121 H 1.0670 0.1809 0.3342 0.0908 1.0000 Uiso R . . . . .
H122 H 1.0633 0.2576 0.4162 0.0908 1.0000 Uiso R . . . . .
H123 H 0.9557 0.2674 0.3503 0.0908 1.0000 Uiso R . . . . .
H131 H 1.2892 0.2739 0.3026 0.0913 1.0000 Uiso R . . . . .
H132 H 1.3014 0.4122 0.3032 0.0913 1.0000 Uiso R . . . . .
H133 H 1.2738 0.3440 0.3869 0.0913 1.0000 Uiso R . . . . .
H31 H 0.4639 0.3932 0.5485 0.0869 1.0000 Uiso R . . . . .
H32 H 0.5683 0.3228 0.5000 0.0869 1.0000 Uiso RS . . . . .
H2 H 0.2980 0.6705 0.9641 0.0788 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1599(19)
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
C9 . C1 5_566 1.51(2) yes
C9 . C3 7_565 1.481(5) yes
C9 . C3 . 1.481(5) yes
C9 . C1 . 1.51(2) yes
C3 . H31 3_556 0.950 no
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
P2 . F2 5_556 1.527(13) yes
P2 . F5 5_556 1.485(15) yes
P2 . F1 3_556 1.466(12) yes
P2 . F1 . 1.466(12) yes
P2 . F2 . 1.527(13) yes
P2 . F5 . 1.485(15) yes
Cu1 . P1 3_556 2.208(3) yes
Cu1 . P1 . 2.208(3) yes
Cu1 . O1 . 2.253(14) yes
P1 . C10 7_565 1.871(9) yes
P1 . C4 . 1.873(12) yes
P1 . C10 . 1.871(9) yes
C4 . C5 . 1.394(15) yes
C4 . C8 . 1.35(2) yes
C5 . C6 . 1.414(18) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.34(2) yes
C6 . H61 . 0.950 no
C7 . C1 . 1.45(2) yes
C7 . H71 . 0.950 no
C8 . O1 . 1.394(14) yes
C8 . C1 . 1.42(2) yes
C10 . C11 . 1.524(12) yes
C10 . C12 . 1.558(16) yes
C10 . C13 . 1.550(15) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
O2 . H2 3_557 0.900 no
O2 . H2 . 0.900 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 5_566 C9 . C3 7_565 110.5(4) yes
C1 5_566 C9 . C3 . 110.5(4) yes
C3 7_565 C9 . C3 . 109.0(10) yes
C1 5_566 C9 . C1 . 105.9(17) yes
C3 7_565 C9 . C1 . 110.5(4) yes
C3 . C9 . C1 . 110.5(4) yes
C9 . C3 . H31 3_556 109.5 no
C9 . C3 . H31 . 109.5 no
H31 3_556 C3 . H31 . 107.1 no
C9 . C3 . H32 . 109.3 no
H31 3_556 C3 . H32 . 110.6 no
H31 . C3 . H32 . 110.6 no
F2 5_556 P2 . F5 5_556 90.9(5) yes
F2 5_556 P2 . F1 3_556 179.9(9) yes
F5 5_556 P2 . F1 3_556 89.1(5) yes
F2 5_556 P2 . F1 . 97.5(12) yes
F5 5_556 P2 . F1 . 89.1(5) yes
F1 3_556 P2 . F1 . 82.4(15) yes
F2 5_556 P2 . F2 . 82.6(14) yes
F5 5_556 P2 . F2 . 90.9(5) yes
F1 3_556 P2 . F2 . 97.5(12) yes
F1 . P2 . F2 . 179.9(9) yes
F2 5_556 P2 . F5 . 90.9(5) yes
F5 5_556 P2 . F5 . 177.7(13) yes
F1 3_556 P2 . F5 . 89.1(5) yes
F1 . P2 . F5 . 89.1(5) yes
F2 . P2 . F5 . 90.9(5) yes
P1 3_556 Cu1 . P1 . 164.07(16) yes
P1 3_556 Cu1 . O1 . 82.03(8) yes
P1 . Cu1 . O1 . 82.03(8) yes
C10 7_565 P1 . Cu1 . 112.3(3) yes
C10 7_565 P1 . C4 . 105.7(4) yes
Cu1 . P1 . C4 . 102.4(4) yes
C10 7_565 P1 . C10 . 116.9(6) yes
Cu1 . P1 . C10 . 112.3(3) yes
C4 . P1 . C10 . 105.7(4) yes
P1 . C4 . C5 . 120.5(10) yes
P1 . C4 . C8 . 119.9(9) yes
C5 . C4 . C8 . 119.7(12) yes
C4 . C5 . C6 . 119.8(12) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 118.8(11) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 120.6 no
C6 . C7 . C1 . 124.6(12) yes
C6 . C7 . H71 . 117.6 no
C1 . C7 . H71 . 117.9 no
C4 . C8 . O1 . 116.7(13) yes
C4 . C8 . C1 . 124.8(13) yes
O1 . C8 . C1 . 118.5(14) yes
Cu1 . O1 . C8 . 119.1(8) yes
Cu1 . O1 . C8 3_556 119.1(8) yes
C8 . O1 . C8 3_556 121.8(17) yes
P1 . C10 . C11 . 116.5(7) yes
P1 . C10 . C12 . 105.5(7) yes
C11 . C10 . C12 . 108.8(11) yes
P1 . C10 . C13 . 107.3(7) yes
C11 . C10 . C13 . 108.3(12) yes
C12 . C10 . C13 . 110.3(13) yes
C10 . C11 . H111 . 109.8 no
C10 . C11 . H112 . 110.1 no
H111 . C11 . H112 . 109.5 no
C10 . C11 . H113 . 108.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C10 . C12 . H121 . 109.2 no
C10 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
C10 . C12 . H123 . 109.6 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C10 . C13 . H131 . 109.5 no
C10 . C13 . H132 . 109.4 no
H131 . C13 . H132 . 109.5 no
C10 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C9 . C1 . C7 . 120.0(13) yes
C9 . C1 . C8 . 127.6(14) yes
C7 . C1 . C8 . 112.4(16) yes
H2 3_557 O2 . H2 . 77.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H32 . O2 2_544 158 0.95 2.29 3.189(15) 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 0 3 x .
-3 0 3 x .
-1 1 4 x .
4 3 3 x .
-4 3 3 x .
0 4 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK170_2
_database_code_depnum_ccdc_archive 'CCDC 1583833'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 17kbar dataset

_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK170_1_ in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;



# start Validation Reply Form
_vrf_PLAT029_SK170_2             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.335 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT088_SK170_2             
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.62 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT911_SK170_2             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3878 Report 
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   11.9737(11)
_cell_length_b                   12.2317(13)
_cell_length_c                   14.4143(6)
_cell_angle_alpha                103.770(6)
_cell_angle_beta                 108.026(6)
_cell_angle_gamma                104.548(8)
_cell_volume                     1825.2(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0434 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -9.4254 3.6192 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H30 Ag1 F6 N2 O1 P3 
# Dc =      1.58 Fooo =    876.00 Mu =      7.51 M =    869.47
# Found Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.65 FOOO =    940.00 Mu =      7.54 M =    907.68

_chemical_formula_sum            'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_weight         907.68


_cell_measurement_reflns_used    3368
_cell_measurement_theta_min      1.8550
_cell_measurement_theta_max      17.6760
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.754

# Sheldrick geometric approximatio 0.94 0.96 
_exptl_absorpt_correction_T_min  0.56343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.676
_oxdiff_exptl_absorpt_empirical_full_max 2.122
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 10kbar structure)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1700000
_diffrn_reflns_number            7820
_reflns_number_total             2499
_diffrn_reflns_av_R_equivalents  0.045
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2499 
# Theoretical number of reflections is about 14912 


_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         17.671
_diffrn_measured_fraction_theta_max 0.335

_diffrn_reflns_theta_full        17.671
_diffrn_measured_fraction_theta_full 0.335


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              -11
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_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         -0.44
_refine_diff_density_max         0.49


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     544
_refine_ls_number_parameters     439
_oxford_refine_ls_R_factor_ref   0.0735
_refine_ls_wR_factor_ref         0.1069
_refine_ls_goodness_of_fit_ref   0.9565
_refine_ls_shift/su_max          0.0002316
_refine_ls_shift/su_mean         0.0000076


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2468
_refine_ls_R_factor_all          0.0735
_refine_ls_wR_factor_all         0.1069

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1972
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.0993

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.114E+04 0.161E+04 859. 252. 
;

# 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
Ag1 Ag 0.63071(11) 0.37541(14) 0.26034(6) 0.0335 1.0000 Uani . U . . . .
O1 O 0.4591(6) 0.5188(9) 0.2412(3) 0.0355 1.0000 Uani . U . . . .
P1 P 0.7091(2) 0.5736(3) 0.39878(13) 0.0324 1.0000 Uani . U . . . .
P2 P 0.4318(2) 0.2855(3) 0.10239(13) 0.0329 1.0000 Uani . U . . . .
P3 P 0.0760(3) -0.0581(3) 0.25824(14) 0.0382 1.0000 Uani D U . . . .
C13 C 0.8290(8) 0.6768(10) 0.3700(5) 0.0325 1.0000 Uani D U . . . .
C14 C 0.8702(10) 0.8089(10) 0.4276(7) 0.0478 1.0000 Uani D U . . . .
C15 C 0.7644(10) 0.6547(13) 0.2537(5) 0.0458 1.0000 Uani . U . . . .
C16 C 0.9443(10) 0.6410(14) 0.3914(6) 0.0373 1.0000 Uani . U . . . .
C17 C 0.7721(10) 0.5624(15) 0.5300(6) 0.0382 1.0000 Uani . U . . . .
C18 C 0.6575(9) 0.5073(13) 0.5535(6) 0.0476 1.0000 Uani . U . . . .
C19 C 0.8653(10) 0.6729(14) 0.6216(5) 0.0606 1.0000 Uani . U . . . .
C20 C 0.8409(12) 0.4714(19) 0.5224(7) 0.0548 1.0000 Uani . U . . . .
C25 C 0.2915(9) 0.6624(12) 0.2217(5) 0.0323 1.0000 Uani . U . . . .
C26 C 0.2922(10) 0.7680(14) 0.1817(6) 0.0397 1.0000 Uani . U . . . .
C27 C 0.1799(9) 0.6294(14) 0.2556(5) 0.0513 1.0000 Uani . U . . . .
C28 C 0.3220(12) 0.1678(15) 0.1273(6) 0.0410 1.0000 Uani . U . . . .
C29 C 0.3331(10) 0.2284(12) 0.2363(5) 0.0453 1.0000 Uani . U . . . .
C30 C 0.3649(14) 0.0648(16) 0.1241(7) 0.0491 1.0000 Uani . U . . . .
C31 C 0.1827(9) 0.1187(13) 0.0499(6) 0.0550 1.0000 Uani . U . . . .
C32 C 0.4631(8) 0.2281(10) -0.0171(5) 0.0318 1.0000 Uani D U . . . .
C33 C 0.5668(9) 0.1793(10) 0.0138(6) 0.0454 1.0000 Uani D U . . . .
C34 C 0.5085(11) 0.3475(13) -0.0434(6) 0.0470 1.0000 Uani . U . . . .
C35 C 0.3575(9) 0.1328(13) -0.1142(5) 0.0439 1.0000 Uani . U . . . .
F1 F 0.2253(5) -0.0142(8) 0.2978(3) 0.0583 1.0000 Uani D U . . . .
F2 F -0.0738(5) -0.0959(8) 0.2195(4) 0.0654 1.0000 Uani D U . . . .
F4 F 0.0896(6) 0.0070(9) 0.3708(3) 0.0877 1.0000 Uani D U . . . .
F5 F 0.0693(8) -0.1801(10) 0.2816(5) 0.0850 1.0000 Uani D U . . . .
F6 F 0.0636(6) -0.1225(8) 0.1443(3) 0.0769 1.0000 Uani D U . . . .
F3 F 0.0786(7) 0.0626(9) 0.2312(6) 0.0851 1.0000 Uani D U . . . .
N1 N 0.8292(5) 0.3360(6) 0.2310(3) 0.0386 1.0000 Uani G U . . . .
C44 C 0.8823(5) 0.3879(6) 0.1716(4) 0.0445 1.0000 Uani G U . . . .
C45 C 0.9310(5) 0.3247(6) 0.1106(3) 0.0457 1.0000 Uani G U . . . .
C46 C 0.9267(5) 0.2095(6) 0.1089(4) 0.0391 1.0000 Uani G U . . . .
C47 C 0.8736(5) 0.1576(6) 0.1683(4) 0.0388 1.0000 Uani G U . . . .
C42 C 0.8249(5) 0.2208(6) 0.2294(3) 0.0362 1.0000 Uani G U . . . .
N2 N 0.6804(6) 0.2098(7) 0.3123(4) 0.0470 1.0000 Uani G U . . . .
C37 C 0.7782(6) 0.1767(7) 0.2975(3) 0.0384 1.0000 Uani G U . . . .
C38 C 0.8238(6) 0.1032(7) 0.3475(4) 0.0405 1.0000 Uani G U . . . .
C39 C 0.7715(7) 0.0628(7) 0.4123(5) 0.0559 1.0000 Uani G U . . . .
C40 C 0.6736(7) 0.0959(8) 0.4271(4) 0.0693 1.0000 Uani G U . . . .
C41 C 0.6281(6) 0.1694(7) 0.3771(5) 0.0583 1.0000 Uani G U . . . .
C3 C 0.3326(5) 0.3789(6) 0.0750(4) 0.0328 1.0000 Uani G U . . . .
C8 C 0.3551(5) 0.4840(6) 0.1527(2) 0.0274 1.0000 Uani G U . . . .
C7 C 0.2745(6) 0.5484(5) 0.1367(3) 0.0291 1.0000 Uani G U . . . .
C6 C 0.1714(5) 0.5076(6) 0.0430(4) 0.0341 1.0000 Uani G U . . . .
C5 C 0.1490(5) 0.4025(6) -0.0347(3) 0.0395 1.0000 Uani G U . . . .
C4 C 0.2296(6) 0.3381(5) -0.0187(3) 0.0364 1.0000 Uani G U . . . .
C11 C 0.6020(5) 0.6592(6) 0.4049(4) 0.0324 1.0000 Uani G U . . . .
C10 C 0.4914(5) 0.6254(6) 0.3186(3) 0.0290 1.0000 Uani G U . . . .
C24 C 0.4164(5) 0.6959(6) 0.3157(3) 0.0298 1.0000 Uani G U . . . .
C23 C 0.4522(6) 0.8002(6) 0.3991(4) 0.0369 1.0000 Uani G U . . . .
C22 C 0.5628(6) 0.8340(6) 0.4854(3) 0.0381 1.0000 Uani G U . . . .
C21 C 0.6377(5) 0.7635(7) 0.4883(3) 0.0364 1.0000 Uani G U . . . .
H141 H 0.9298 0.8523 0.4066 0.0534 1.0000 Uiso R . . . . .
H142 H 0.9075 0.8238 0.5000 0.0534 1.0000 Uiso R . . . . .
H143 H 0.7998 0.8342 0.4131 0.0534 1.0000 Uiso R . . . . .
H151 H 0.8199 0.7049 0.2336 0.0512 1.0000 Uiso R . . . . .
H152 H 0.6900 0.6736 0.2413 0.0512 1.0000 Uiso R . . . . .
H153 H 0.7438 0.5729 0.2144 0.0512 1.0000 Uiso R . . . . .
H161 H 1.0057 0.6924 0.3770 0.0404 1.0000 Uiso R . . . . .
H162 H 0.9776 0.6480 0.4624 0.0404 1.0000 Uiso R . . . . .
H163 H 0.9219 0.5602 0.3488 0.0404 1.0000 Uiso R . . . . .
H181 H 0.6856 0.4998 0.6201 0.0512 1.0000 Uiso R . . . . .
H182 H 0.6087 0.5577 0.5523 0.0512 1.0000 Uiso R . . . . .
H183 H 0.6079 0.4302 0.5024 0.0512 1.0000 Uiso R . . . . .
H191 H 0.8878 0.6517 0.6823 0.0739 1.0000 Uiso R . . . . .
H192 H 0.9381 0.7029 0.6085 0.0739 1.0000 Uiso R . . . . .
H193 H 0.8288 0.7331 0.6314 0.0739 1.0000 Uiso R . . . . .
H201 H 0.8748 0.4626 0.5879 0.0627 1.0000 Uiso R . . . . .
H202 H 0.9067 0.4991 0.5007 0.0627 1.0000 Uiso R . . . . .
H203 H 0.7827 0.3959 0.4728 0.0627 1.0000 Uiso R . . . . .
H261 H 0.3603 0.7887 0.1610 0.0461 1.0000 Uiso R . . . . .
H262 H 0.3000 0.8350 0.2359 0.0461 1.0000 Uiso R . . . . .
H263 H 0.2155 0.7461 0.1241 0.0461 1.0000 Uiso R . . . . .
H271 H 0.1790 0.5636 0.2799 0.0560 1.0000 Uiso R . . . . .
H272 H 0.1883 0.6970 0.3095 0.0560 1.0000 Uiso R . . . . .
H273 H 0.1037 0.6081 0.1977 0.0560 1.0000 Uiso R . . . . .
H291 H 0.2789 0.1734 0.2539 0.0517 1.0000 Uiso R . . . . .
H292 H 0.4173 0.2511 0.2837 0.0517 1.0000 Uiso R . . . . .
H293 H 0.3103 0.2978 0.2397 0.0517 1.0000 Uiso R . . . . .
H301 H 0.3099 0.0046 0.1367 0.0512 1.0000 Uiso R . . . . .
H302 H 0.4471 0.0913 0.1760 0.0512 1.0000 Uiso R . . . . .
H303 H 0.3660 0.0324 0.0577 0.0512 1.0000 Uiso R . . . . .
H311 H 0.1348 0.0606 0.0694 0.0603 1.0000 Uiso R . . . . .
H312 H 0.1506 0.1823 0.0506 0.0603 1.0000 Uiso R . . . . .
H313 H 0.1776 0.0820 -0.0180 0.0603 1.0000 Uiso R . . . . .
H331 H 0.5856 0.1492 -0.0445 0.0529 1.0000 Uiso R . . . . .
H332 H 0.6395 0.2417 0.0671 0.0529 1.0000 Uiso R . . . . .
H333 H 0.5411 0.1162 0.0388 0.0529 1.0000 Uiso R . . . . .
H341 H 0.5268 0.3285 -0.1037 0.0520 1.0000 Uiso R . . . . .
H342 H 0.5819 0.4035 0.0138 0.0520 1.0000 Uiso R . . . . .
H343 H 0.4446 0.3816 -0.0553 0.0520 1.0000 Uiso R . . . . .
H351 H 0.3892 0.1151 -0.1666 0.0504 1.0000 Uiso R . . . . .
H352 H 0.2897 0.1598 -0.1382 0.0504 1.0000 Uiso R . . . . .
H353 H 0.3290 0.0624 -0.0984 0.0504 1.0000 Uiso R . . . . .
H471 H 0.8697 0.0785 0.1670 0.0434 1.0000 Uiso . . . . . .
H461 H 0.9599 0.1657 0.0673 0.0415 1.0000 Uiso . . . . . .
H451 H 0.9686 0.3600 0.0706 0.0511 1.0000 Uiso . . . . . .
H441 H 0.8870 0.4670 0.1735 0.0505 1.0000 Uiso . . . . . .
H381 H 0.8915 0.0813 0.3387 0.0463 1.0000 Uiso . . . . . .
H391 H 0.8032 0.0136 0.4477 0.0632 1.0000 Uiso . . . . . .
H401 H 0.6379 0.0689 0.4718 0.0811 1.0000 Uiso . . . . . .
H411 H 0.5609 0.1917 0.3868 0.0691 1.0000 Uiso . . . . . .
H231 H 0.4016 0.8481 0.3976 0.0449 1.0000 Uiso . . . . . .
H221 H 0.5881 0.9048 0.5425 0.0439 1.0000 Uiso . . . . . .
H211 H 0.7140 0.7860 0.5470 0.0418 1.0000 Uiso . . . . . .
H61 H 0.1172 0.5520 0.0328 0.0376 1.0000 Uiso . . . . . .
H51 H 0.0787 0.3750 -0.0982 0.0448 1.0000 Uiso . . . . . .
H41 H 0.2139 0.2661 -0.0717 0.0391 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.21(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
Ag1 . P1 . 2.477(4) yes
Ag1 . P2 . 2.490(2) yes
Ag1 . N1 . 2.676(6) yes
Ag1 . N2 . 2.464(9) yes
O1 . C8 . 1.361(7) yes
O1 . C10 . 1.371(10) yes
P1 . C13 . 1.880(7) yes
P1 . C17 . 1.860(10) yes
P1 . C11 . 1.857(10) yes
P2 . C28 . 1.876(8) yes
P2 . C32 . 1.886(9) yes
P2 . C3 . 1.865(9) yes
P3 . F1 . 1.597(7) yes
P3 . F2 . 1.607(7) yes
P3 . F4 . 1.565(6) yes
P3 . F5 . 1.595(13) yes
P3 . F6 . 1.586(6) yes
P3 . F3 . 1.610(12) yes
C13 . C14 . 1.501(4) yes
C13 . C15 . 1.536(10) yes
C13 . C16 . 1.52(2) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.544(10) yes
C17 . C19 . 1.515(13) yes
C17 . C20 . 1.55(3) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C26 . 1.53(2) yes
C25 . C27 . 1.554(11) yes
C25 . C7 . 1.542(14) yes
C25 . C24 . 1.554(11) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.517(14) yes
C28 . C30 . 1.47(3) yes
C28 . C31 . 1.553(16) 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 . 1.501(4) yes
C32 . C34 . 1.602(16) yes
C32 . C35 . 1.518(9) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
N1 . C44 . 1.39060(9) yes
N1 . C42 . 1.39073(15) yes
C44 . C45 . 1.39069(10) yes
C44 . H441 . 0.948 no
C45 . C46 . 1.39074(15) yes
C45 . H451 . 0.949 no
C46 . C47 . 1.39060(9) yes
C46 . H461 . 0.952 no
C47 . C42 . 1.39069(10) yes
C47 . H471 . 0.952 no
C42 . C37 . 1.417(5) yes
N2 . C37 . 1.39057(12) yes
N2 . C41 . 1.39104(8) yes
C37 . C38 . 1.39125(11) yes
C38 . C39 . 1.39104(8) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.39057(12) yes
C39 . H391 . 0.953 no
C40 . C41 . 1.39125(11) yes
C40 . H401 . 0.953 no
C41 . H411 . 0.950 no
C3 . C8 . 1.39082(15) yes
C3 . C4 . 1.39070(16) yes
C8 . C7 . 1.39061(12) yes
C7 . C6 . 1.39071(16) yes
C6 . C5 . 1.39081(15) yes
C6 . H61 . 0.946 no
C5 . C4 . 1.39062(12) yes
C5 . H51 . 0.945 no
C4 . H41 . 0.950 no
C11 . C10 . 1.39029(16) yes
C11 . C21 . 1.39034(16) yes
C10 . C24 . 1.39029(12) yes
C24 . C23 . 1.39034(16) yes
C23 . C22 . 1.39029(16) yes
C23 . H231 . 0.942 no
C22 . C21 . 1.39030(12) yes
C22 . H221 . 0.946 no
C21 . H211 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ag1 . P2 . 127.64(17) yes
P1 . Ag1 . N1 . 107.43(14) yes
P2 . Ag1 . N1 . 114.93(13) yes
P1 . Ag1 . N2 . 117.28(16) yes
P2 . Ag1 . N2 . 107.78(17) yes
N1 . Ag1 . N2 . 65.2(2) yes
C8 . O1 . C10 . 119.5(10) yes
Ag1 . P1 . C13 . 106.0(3) yes
Ag1 . P1 . C17 . 111.4(6) yes
C13 . P1 . C17 . 113.4(4) yes
Ag1 . P1 . C11 . 119.44(17) yes
C13 . P1 . C11 . 100.8(5) yes
C17 . P1 . C11 . 105.6(6) yes
Ag1 . P2 . C28 . 106.5(4) yes
Ag1 . P2 . C32 . 110.5(3) yes
C28 . P2 . C32 . 114.6(5) yes
Ag1 . P2 . C3 . 118.5(2) yes
C28 . P2 . C3 . 98.8(7) yes
C32 . P2 . C3 . 107.7(4) yes
F1 . P3 . F2 . 177.3(6) yes
F1 . P3 . F4 . 89.5(3) yes
F2 . P3 . F4 . 89.4(4) yes
F1 . P3 . F5 . 91.9(6) yes
F2 . P3 . F5 . 90.5(5) yes
F4 . P3 . F5 . 91.0(5) yes
F1 . P3 . F6 . 90.0(4) yes
F2 . P3 . F6 . 91.1(3) yes
F4 . P3 . F6 . 179.2(3) yes
F5 . P3 . F6 . 89.6(5) yes
F1 . P3 . F3 . 89.6(4) yes
F2 . P3 . F3 . 88.0(5) yes
F4 . P3 . F3 . 90.2(6) yes
F5 . P3 . F3 . 178.1(4) yes
F6 . P3 . F3 . 89.2(5) yes
P1 . C13 . C14 . 116.7(6) yes
P1 . C13 . C15 . 104.2(4) yes
C14 . C13 . C15 . 107.9(9) yes
P1 . C13 . C16 . 109.0(8) yes
C14 . C13 . C16 . 108.2(8) yes
C15 . C13 . C16 . 110.7(10) yes
C13 . C14 . H141 . 109.5 no
C13 . C14 . H142 . 109.1 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 108.8 no
C13 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 110.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.9 no
C13 . C16 . H162 . 109.0 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.6 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 106.5(8) yes
P1 . C17 . C19 . 120.0(10) yes
C18 . C17 . C19 . 109.8(9) yes
P1 . C17 . C20 . 107.1(8) yes
C18 . C17 . C20 . 107.6(13) yes
C19 . C17 . C20 . 105.2(12) yes
C17 . C18 . H181 . 109.3 no
C17 . C18 . H182 . 109.8 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.2 no
C17 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.9 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 110.1 no
C17 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 108.8 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C26 . C25 . C27 . 110.2(14) yes
C26 . C25 . C7 . 111.7(6) yes
C27 . C25 . C7 . 106.5(7) yes
C26 . C25 . C24 . 110.2(6) yes
C27 . C25 . C24 . 109.2(6) yes
C7 . C25 . C24 . 108.8(11) yes
C25 . C26 . H261 . 110.6 no
C25 . C26 . H262 . 108.5 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.2 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 110.3 no
C25 . C27 . H272 . 109.1 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 108.9 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
P2 . C28 . C29 . 104.5(7) yes
P2 . C28 . C30 . 109.2(11) yes
C29 . C28 . C30 . 109.9(13) yes
P2 . C28 . C31 . 115.5(10) yes
C29 . C28 . C31 . 110.2(12) yes
C30 . C28 . C31 . 107.4(11) yes
C28 . C29 . H291 . 109.0 no
C28 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 110.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.9 no
C28 . C30 . H302 . 109.0 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 109.1 no
C28 . C31 . H312 . 110.2 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 109.0 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 107.1(6) yes
P2 . C32 . C34 . 102.6(8) yes
C33 . C32 . C34 . 111.4(8) yes
P2 . C32 . C35 . 119.7(6) yes
C33 . C32 . C35 . 107.6(10) yes
C34 . C32 . C35 . 108.4(8) yes
C32 . C33 . H331 . 109.9 no
C32 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.2 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.7 no
C32 . C34 . H342 . 108.7 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 109.9 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 108.5 no
C32 . C35 . H352 . 111.2 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 108.7 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
Ag1 . N1 . C44 . 121.5(3) yes
Ag1 . N1 . C42 . 109.9(3) yes
C44 . N1 . C42 . 119.998(7) yes
N1 . C44 . C45 . 119.995(7) yes
N1 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 119.6 no
C44 . C45 . C46 . 120.006(7) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 119.5 no
C45 . C46 . C47 . 119.998(6) yes
C45 . C46 . H461 . 120.5 no
C47 . C46 . H461 . 119.5 no
C46 . C47 . C42 . 119.996(7) yes
C46 . C47 . H471 . 120.3 no
C42 . C47 . H471 . 119.7 no
N1 . C42 . C47 . 120.006(6) yes
N1 . C42 . C37 . 117.1(6) yes
C47 . C42 . C37 . 122.7(6) yes
Ag1 . N2 . C37 . 120.7(3) yes
Ag1 . N2 . C41 . 117.7(3) yes
C37 . N2 . C41 . 119.978(6) yes
C42 . C37 . N2 . 116.2(6) yes
C42 . C37 . C38 . 123.8(6) yes
N2 . C37 . C38 . 119.994(6) yes
C37 . C38 . C39 . 120.027(6) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 119.4 no
C38 . C39 . C40 . 119.979(6) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 119.994(6) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 119.7 no
C40 . C41 . N2 . 120.027(6) yes
C40 . C41 . H411 . 120.1 no
N2 . C41 . H411 . 119.8 no
P2 . C3 . C8 . 119.4(3) yes
P2 . C3 . C4 . 120.3(3) yes
C8 . C3 . C4 . 120.007(10) yes
C3 . C8 . O1 . 116.3(7) yes
C3 . C8 . C7 . 120.001(10) yes
O1 . C8 . C7 . 123.7(7) yes
C25 . C7 . C8 . 122.2(6) yes
C25 . C7 . C6 . 117.7(6) yes
C8 . C7 . C6 . 119.992(8) yes
C7 . C6 . C5 . 120.007(9) yes
C7 . C6 . H61 . 119.4 no
C5 . C6 . H61 . 120.6 no
C6 . C5 . C4 . 120.001(10) yes
C6 . C5 . H51 . 119.7 no
C4 . C5 . H51 . 120.3 no
C3 . C4 . C5 . 119.992(9) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 119.9 no
P1 . C11 . C10 . 118.6(3) yes
P1 . C11 . C21 . 121.0(3) yes
C10 . C11 . C21 . 120.001(10) yes
C11 . C10 . O1 . 116.9(6) yes
C11 . C10 . C24 . 119.998(10) yes
O1 . C10 . C24 . 123.1(6) yes
C25 . C24 . C10 . 122.3(7) yes
C25 . C24 . C23 . 117.7(7) yes
C10 . C24 . C23 . 120.002(8) yes
C24 . C23 . C22 . 120.001(10) yes
C24 . C23 . H231 . 120.3 no
C22 . C23 . H231 . 119.7 no
C23 . C22 . C21 . 119.998(10) yes
C23 . C22 . H221 . 120.7 no
C21 . C22 . H221 . 119.3 no
C11 . C21 . C22 . 120.001(10) yes
C11 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 120.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 . H163 . N1 . 172 0.95 2.59 3.536(13) yes
C20 . H203 . N2 . 160 0.95 2.52 3.434(13) yes
C33 . H332 . N1 . 157 0.95 2.48 3.373(13) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 4 0 x .
-2 2 3 x .
-3 0 3 x .
-4 3 0 x .
5 -3 1 x .
-5 0 5 x .
1 3 0 x .
-5 4 1 x .
-3 1 5 x .
-4 -4 4 x .
2 1 2 x .
-1 3 1 x .
-3 4 0 x .
1 3 1 x .
2 -2 4 x .
-1 -1 6 x .
-6 -1 5 x .
-2 2 4 x .
2 -3 2 x .
-2 4 2 x .
-3 5 5 x .
-5 1 2 x .
3 1 2 x .
4 -5 1 x .
-2 2 1 x .
-3 -3 2 x .
3 -6 3 x .
3 0 4 x .
-1 -2 3 x .
3 1 1 x .
1 -1 6 x .
-1 1 3 x .
1 2 2 x .
-2 -1 4 x .
0 -2 5 x .
-6 -3 7 x .
-1 2 4 x .
0 2 2 x .
0 1 2 x .
-3 -1 4 x .
1 0 1 x .
1 1 2 x .
1 1 0 x .
2 2 9 x .
-3 -4 6 x .
3 7 8 x .
-4 -2 5 x .
-3 -2 4 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK122re_2
_database_code_depnum_ccdc_archive 'CCDC 1583832'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 7kbar dataset

_audit_creation_date             2017-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_PLAT027_SK122re_2           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      13.26 Degree
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT029_SK122re_2           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.401 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT088_SK122re_2           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.75 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 



_cell_length_a                   11.962(9)
_cell_length_b                   14.7798(9)
_cell_length_c                   22.070(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.83(2)
_cell_angle_gamma                90
_cell_volume                     3856(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0043 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2947 0.6374 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C37.50 H45 Cu0.75 F4.50 N1.50 O0.75 P2.25 
# Dc =      1.26 Fooo =   1530.00 Mu =      5.76 M =    731.62
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.49 FOOO =   1808.00 Mu =      7.57 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36

_cell_measurement_reflns_used    3224
_cell_measurement_theta_min      1.5820
_cell_measurement_theta_max      17.6780
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.757

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.37699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_oxdiff_exptl_absorpt_empirical_full_min 0.676
_oxdiff_exptl_absorpt_empirical_full_max 2.287
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form ambient pressure structure'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         700000
_diffrn_reflns_number            15253
_reflns_number_total             2965
_diffrn_reflns_av_R_equivalents  0.100
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2965 
# Theoretical number of reflections is about 15772 


_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         17.679
_diffrn_measured_fraction_theta_max 0.376

_diffrn_reflns_theta_full        13.259
_diffrn_measured_fraction_theta_full 0.401


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -5
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_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         -0.67
_refine_diff_density_max         0.62


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     552
_refine_ls_number_parameters     439
_oxford_refine_ls_R_factor_ref   0.1083
_refine_ls_wR_factor_ref         0.1136
_refine_ls_goodness_of_fit_ref   1.1780
_refine_ls_shift/su_max          0.0006295
_refine_ls_shift/su_mean         0.0000702


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2965
_refine_ls_R_factor_all          0.1084
_refine_ls_wR_factor_all         0.1138

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2091
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_gt          0.0984

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 242. 300. 95.0 
;

# 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 0.2356(2) 0.40664(6) 0.70426(5) 0.0287 1.0000 Uani . U . . . .
P2 P 0.2419(5) 0.55751(13) 0.67394(10) 0.0316 1.0000 Uani . U . . . .
C3 C 0.1123(18) 0.5972(6) 0.6233(4) 0.0381 1.0000 Uani . U . . . .
C4 C 0.0787(19) 0.6996(5) 0.6216(5) 0.0513 1.0000 Uani . U . . . .
C5 C 0.007(2) 0.5511(6) 0.6476(5) 0.0456 1.0000 Uani . U . . . .
C6 C 0.1117(18) 0.5637(6) 0.5576(4) 0.0504 1.0000 Uani . U . . . .
O1 O 0.4228(11) 0.4233(3) 0.6556(2) 0.0310 1.0000 Uani . U . . . .
P1 P 0.2516(5) 0.27536(13) 0.64957(10) 0.0292 1.0000 Uani . U . . . .
C13 C 0.237(2) 0.1699(6) 0.6977(5) 0.0397 1.0000 Uani . U . . . .
C14 C 0.122(3) 0.1609(7) 0.7074(7) 0.0607 1.0000 Uani . U . . . .
C15 C 0.2800(18) 0.0785(5) 0.6744(4) 0.0439 1.0000 Uani . U . . . .
C16 C 0.3122(19) 0.1889(5) 0.7603(4) 0.0570 1.0000 Uani . U . . . .
C17 C 0.156(2) 0.2659(6) 0.5726(4) 0.0417 1.0000 Uani . U . . . .
C18 C 0.042(2) 0.3015(7) 0.5824(5) 0.0507 1.0000 Uani . U . . . .
C19 C 0.204(2) 0.3270(6) 0.5285(4) 0.0548 1.0000 Uani . U . . . .
C20 C 0.139(2) 0.1707(6) 0.5445(5) 0.0725 1.0000 Uani . U . . . .
C25 C 0.6282(18) 0.4402(5) 0.6060(4) 0.0358 1.0000 Uani D U . . . .
C30 C 0.7033(19) 0.4446(6) 0.6707(4) 0.0497 1.0000 Uani D U . . . .
C31 C 0.702(2) 0.4464(6) 0.5574(4) 0.0481 1.0000 Uani D U . . . .
C32 C 0.2803(19) 0.6413(5) 0.7399(4) 0.0369 1.0000 Uani . U . . . .
C33 C 0.3120(18) 0.7391(5) 0.7213(4) 0.0545 1.0000 Uani . U . . . .
C34 C 0.3900(19) 0.6062(6) 0.7774(4) 0.0470 1.0000 Uani . U . . . .
C35 C 0.189(2) 0.6437(6) 0.7785(5) 0.0489 1.0000 Uani . U . . . .
P3 P -0.2105(5) 0.10400(16) 0.49212(12) 0.0440 1.0000 Uani D U . . . .
F4 F -0.2205(12) 0.0975(5) 0.4181(3) 0.0803 1.0000 Uani D U . . . .
F1 F -0.3138(13) 0.1714(4) 0.4772(3) 0.0840 1.0000 Uani D U . . . .
F3 F -0.2105(14) 0.1075(5) 0.5605(3) 0.1086 1.0000 Uani D U . . . .
F5 F -0.1256(15) 0.1828(5) 0.4912(4) 0.1318 1.0000 Uani D U . . . .
F2 F -0.1156(16) 0.0314(5) 0.4999(4) 0.0898 1.0000 Uani D U . . . .
F6 F -0.2969(15) 0.0199(4) 0.4851(5) 0.1083 1.0000 Uani D U . . . .
N1 N 0.3466(9) 0.3939(3) 0.79002(17) 0.0293 1.0000 Uani G U . . . .
C44 C 0.4619(9) 0.3925(4) 0.7973(3) 0.0390 1.0000 Uani G U . . . .
C45 C 0.5230(8) 0.4009(5) 0.8545(3) 0.0488 1.0000 Uani G U . . . .
C46 C 0.4689(10) 0.4108(4) 0.9044(2) 0.0581 1.0000 Uani G U . . . .
C47 C 0.3536(10) 0.4122(5) 0.8972(2) 0.0541 1.0000 Uani G U . . . .
C42 C 0.2924(8) 0.4038(4) 0.8400(3) 0.0350 1.0000 Uani G U . . . .
N2 N 0.1171(10) 0.3903(3) 0.7697(2) 0.0344 1.0000 Uani G U . . . .
C37 C 0.1687(9) 0.4059(4) 0.8283(3) 0.0344 1.0000 Uani G U . . . .
C38 C 0.1051(11) 0.4228(4) 0.87369(19) 0.0535 1.0000 Uani G U . . . .
C39 C -0.0100(11) 0.4242(4) 0.8604(4) 0.0620 1.0000 Uani G U . . . .
C40 C -0.0616(9) 0.4087(5) 0.8018(5) 0.0570 1.0000 Uani G U . . . .
C41 C 0.0020(10) 0.3917(4) 0.7564(3) 0.0444 1.0000 Uani G U . . . .
C11 C 0.3936(8) 0.2692(4) 0.6247(3) 0.0304 1.0000 Uani G U . . . .
C21 C 0.4295(9) 0.1938(3) 0.5974(3) 0.0373 1.0000 Uani G U . . . .
C22 C 0.5282(9) 0.1958(3) 0.5734(3) 0.0395 1.0000 Uani G U . . . .
C23 C 0.5911(8) 0.2732(4) 0.5767(3) 0.0388 1.0000 Uani G U . . . .
C24 C 0.5552(8) 0.3487(3) 0.6039(3) 0.0329 1.0000 Uani G U . . . .
C10 C 0.4564(9) 0.3467(3) 0.6279(3) 0.0318 1.0000 Uani G U . . . .
C7 C 0.3650(8) 0.5745(4) 0.6291(3) 0.0351 1.0000 Uani G U . . . .
C8 C 0.4420(8) 0.5062(3) 0.6293(2) 0.0311 1.0000 Uani G U . . . .
C26 C 0.5360(8) 0.5186(3) 0.6020(3) 0.0328 1.0000 Uani G U . . . .
C27 C 0.5531(8) 0.5993(4) 0.5745(3) 0.0397 1.0000 Uani G U . . . .
C28 C 0.4762(9) 0.6676(3) 0.5743(3) 0.0436 1.0000 Uani G U . . . .
C29 C 0.3821(8) 0.6552(3) 0.6016(3) 0.0418 1.0000 Uani G U . . . .
H41 H 0.0112 0.7088 0.5952 0.0781 1.0000 Uiso R . . . . .
H42 H 0.0713 0.7209 0.6607 0.0781 1.0000 Uiso R . . . . .
H43 H 0.1369 0.7309 0.6069 0.0781 1.0000 Uiso R . . . . .
H51 H -0.0594 0.5699 0.6235 0.0656 1.0000 Uiso R . . . . .
H52 H 0.0065 0.5684 0.6882 0.0656 1.0000 Uiso R . . . . .
H53 H 0.0136 0.4883 0.6454 0.0656 1.0000 Uiso R . . . . .
H61 H 0.0459 0.5840 0.5334 0.0840 1.0000 Uiso R . . . . .
H62 H 0.1745 0.5853 0.5416 0.0840 1.0000 Uiso R . . . . .
H63 H 0.1127 0.5005 0.5579 0.0840 1.0000 Uiso R . . . . .
H141 H 0.1152 0.1094 0.7311 0.0964 1.0000 Uiso R . . . . .
H142 H 0.1003 0.2119 0.7277 0.0964 1.0000 Uiso R . . . . .
H143 H 0.0755 0.1549 0.6696 0.0964 1.0000 Uiso R . . . . .
H151 H 0.2666 0.0325 0.7015 0.0815 1.0000 Uiso R . . . . .
H152 H 0.3573 0.0819 0.6726 0.0815 1.0000 Uiso R . . . . .
H153 H 0.2412 0.0659 0.6354 0.0815 1.0000 Uiso R . . . . .
H161 H 0.3075 0.1404 0.7869 0.0802 1.0000 Uiso R . . . . .
H162 H 0.2884 0.2418 0.7777 0.0802 1.0000 Uiso R . . . . .
H163 H 0.3868 0.1958 0.7534 0.0802 1.0000 Uiso R . . . . .
H181 H -0.0070 0.2974 0.5453 0.0787 1.0000 Uiso R . . . . .
H182 H 0.0474 0.3618 0.5952 0.0787 1.0000 Uiso R . . . . .
H183 H 0.0135 0.2667 0.6121 0.0787 1.0000 Uiso R . . . . .
H191 H 0.1594 0.3247 0.4901 0.0782 1.0000 Uiso R . . . . .
H192 H 0.2062 0.3862 0.5434 0.0782 1.0000 Uiso R . . . . .
H193 H 0.2776 0.3085 0.5248 0.0782 1.0000 Uiso R . . . . .
H201 H 0.0896 0.1736 0.5074 0.0840 1.0000 Uiso R . . . . .
H202 H 0.1090 0.1313 0.5712 0.0840 1.0000 Uiso R . . . . .
H203 H 0.2089 0.1495 0.5374 0.0840 1.0000 Uiso R . . . . .
H301 H 0.6563 0.4412 0.7009 0.0638 1.0000 Uiso R . . . . .
H302 H 0.7430 0.4992 0.6747 0.0638 1.0000 Uiso R . . . . .
H303 H 0.7542 0.3964 0.6754 0.0638 1.0000 Uiso R . . . . .
H311 H 0.6602 0.4436 0.5181 0.0716 1.0000 Uiso R . . . . .
H312 H 0.7416 0.5010 0.5620 0.0716 1.0000 Uiso R . . . . .
H313 H 0.7528 0.3982 0.5628 0.0716 1.0000 Uiso R . . . . .
H331 H 0.3317 0.7741 0.7565 0.0682 1.0000 Uiso R . . . . .
H332 H 0.2486 0.7641 0.6974 0.0682 1.0000 Uiso R . . . . .
H333 H 0.3721 0.7380 0.6987 0.0682 1.0000 Uiso R . . . . .
H341 H 0.4136 0.6458 0.8099 0.0697 1.0000 Uiso R . . . . .
H342 H 0.3769 0.5491 0.7929 0.0697 1.0000 Uiso R . . . . .
H343 H 0.4460 0.6021 0.7522 0.0697 1.0000 Uiso R . . . . .
H351 H 0.2079 0.6845 0.8107 0.0671 1.0000 Uiso R . . . . .
H352 H 0.1782 0.5863 0.7944 0.0671 1.0000 Uiso R . . . . .
H353 H 0.1222 0.6626 0.7543 0.0671 1.0000 Uiso R . . . . .
H441 H 0.4946 0.3831 0.7629 0.0598 1.0000 Uiso . . . . . .
H451 H 0.5962 0.3966 0.8596 0.0780 1.0000 Uiso . . . . . .
H461 H 0.5038 0.4154 0.9430 0.0949 1.0000 Uiso . . . . . .
H471 H 0.3098 0.4208 0.9298 0.0785 1.0000 Uiso . . . . . .
H381 H 0.1392 0.4316 0.9131 0.0715 1.0000 Uiso . . . . . .
H391 H -0.0546 0.4318 0.8908 0.0866 1.0000 Uiso . . . . . .
H401 H -0.1410 0.4084 0.7917 0.0791 1.0000 Uiso . . . . . .
H411 H -0.0337 0.3848 0.7148 0.0680 1.0000 Uiso . . . . . .
H211 H 0.3841 0.1430 0.5962 0.0514 1.0000 Uiso . . . . . .
H221 H 0.5514 0.1455 0.5568 0.0581 1.0000 Uiso . . . . . .
H231 H 0.6577 0.2756 0.5623 0.0542 1.0000 Uiso . . . . . .
H271 H 0.6146 0.6042 0.5554 0.0573 1.0000 Uiso . . . . . .
H281 H 0.4843 0.7188 0.5540 0.0585 1.0000 Uiso . . . . . .
H291 H 0.3259 0.6983 0.5999 0.0545 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.283(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.333(2) yes
Cu1 . O1 . 2.639(13) yes
Cu1 . P1 . 2.309(2) yes
Cu1 . N1 . 2.147(6) yes
Cu1 . N2 . 2.187(9) yes
P2 . C3 . 1.860(16) yes
P2 . C32 . 1.912(9) yes
P2 . C7 . 1.913(11) yes
C3 . C4 . 1.566(12) yes
C3 . C5 . 1.59(3) yes
C3 . C6 . 1.530(13) yes
C4 . H41 . 0.931 no
C4 . H42 . 0.935 no
C4 . H43 . 0.934 no
C5 . H51 . 0.931 no
C5 . H52 . 0.935 no
C5 . H53 . 0.934 no
C6 . H61 . 0.931 no
C6 . H62 . 0.934 no
C6 . H63 . 0.934 no
O1 . C10 . 1.376(9) yes
O1 . C8 . 1.390(7) yes
P1 . C13 . 1.910(11) yes
P1 . C17 . 1.901(12) yes
P1 . C11 . 1.865(11) yes
C13 . C14 . 1.43(4) yes
C13 . C15 . 1.563(18) yes
C13 . C16 . 1.553(18) yes
C14 . H141 . 0.934 no
C14 . H142 . 0.935 no
C14 . H143 . 0.932 no
C15 . H151 . 0.935 no
C15 . H152 . 0.933 no
C15 . H153 . 0.932 no
C16 . H161 . 0.934 no
C16 . H162 . 0.934 no
C16 . H163 . 0.933 no
C17 . C18 . 1.51(4) yes
C17 . C19 . 1.51(2) yes
C17 . C20 . 1.538(11) yes
C18 . H181 . 0.932 no
C18 . H182 . 0.934 no
C18 . H183 . 0.935 no
C19 . H191 . 0.932 no
C19 . H192 . 0.934 no
C19 . H193 . 0.933 no
C20 . H201 . 0.932 no
C20 . H202 . 0.935 no
C20 . H203 . 0.933 no
C25 . C30 . 1.569(14) yes
C25 . C31 . 1.49(3) yes
C25 . C24 . 1.607(15) yes
C25 . C26 . 1.593(18) yes
C30 . H301 . 0.936 no
C30 . H302 . 0.933 no
C30 . H303 . 0.933 no
C31 . H311 . 0.932 no
C31 . H312 . 0.933 no
C31 . H313 . 0.933 no
C32 . C33 . 1.566(14) yes
C32 . C34 . 1.53(3) yes
C32 . C35 . 1.49(3) yes
C33 . H331 . 0.934 no
C33 . H332 . 0.931 no
C33 . H333 . 0.935 no
C34 . H341 . 0.933 no
C34 . H342 . 0.934 no
C34 . H343 . 0.935 no
C35 . H351 . 0.934 no
C35 . H352 . 0.934 no
C35 . H353 . 0.931 no
P3 . F4 . 1.622(7) yes
P3 . F1 . 1.582(12) yes
P3 . F3 . 1.511(7) yes
P3 . F5 . 1.548(12) yes
P3 . F2 . 1.552(13) yes
P3 . F6 . 1.609(12) yes
N1 . C44 . 1.3640(10) yes
N1 . C42 . 1.3697(4) yes
C44 . C45 . 1.3642(4) yes
C44 . H441 . 0.916 no
C45 . C46 . 1.3697(4) yes
C45 . H451 . 0.868 no
C46 . C47 . 1.3640(10) yes
C46 . H461 . 0.892 no
C47 . C42 . 1.3642(4) yes
C47 . H471 . 0.961 no
C42 . C37 . 1.463(13) yes
N2 . C37 . 1.3652(3) yes
N2 . C41 . 1.3635(10) yes
C37 . C38 . 1.3703(4) yes
C38 . C39 . 1.3635(10) yes
C38 . H381 . 0.911 no
C39 . C40 . 1.3652(3) yes
C39 . H391 . 0.925 no
C40 . C41 . 1.3703(4) yes
C40 . H401 . 0.942 no
C41 . H411 . 0.956 no
C11 . C21 . 1.36743(16) yes
C11 . C10 . 1.3655(3) yes
C21 . C22 . 1.3673(8) yes
C21 . H211 . 0.923 no
C22 . C23 . 1.3656(3) yes
C22 . H221 . 0.891 no
C23 . C24 . 1.36741(16) yes
C23 . H231 . 0.902 no
C24 . C10 . 1.3674(8) yes
C7 . C8 . 1.3656(5) yes
C7 . C29 . 1.36732(8) yes
C8 . C26 . 1.3678(8) yes
C26 . C27 . 1.36732(8) yes
C27 . C28 . 1.3655(5) yes
C27 . H271 . 0.906 no
C28 . C29 . 1.3677(8) yes
C28 . H281 . 0.893 no
C29 . H291 . 0.923 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
P2 . Cu1 . O1 . 74.18(19) yes
P2 . Cu1 . P1 . 130.14(12) yes
O1 . Cu1 . P1 . 73.88(18) yes
P2 . Cu1 . N1 . 107.10(17) yes
O1 . Cu1 . N1 . 85.3(3) yes
P1 . Cu1 . N1 . 107.32(19) yes
P2 . Cu1 . N2 . 110.3(2) yes
O1 . Cu1 . N2 . 162.9(3) yes
P1 . Cu1 . N2 . 111.49(19) yes
N1 . Cu1 . N2 . 77.5(3) yes
Cu1 . P2 . C3 . 114.4(4) yes
Cu1 . P2 . C32 . 114.5(3) yes
C3 . P2 . C32 . 109.5(6) yes
Cu1 . P2 . C7 . 109.6(3) yes
C3 . P2 . C7 . 106.5(6) yes
C32 . P2 . C7 . 101.2(7) yes
P2 . C3 . C4 . 120.4(9) yes
P2 . C3 . C5 . 106.9(7) yes
C4 . C3 . C5 . 102.0(15) yes
P2 . C3 . C6 . 110.5(12) yes
C4 . C3 . C6 . 109.0(7) yes
C5 . C3 . C6 . 106.9(11) yes
C3 . C4 . H41 . 110.6 no
C3 . C4 . H42 . 111.3 no
H41 . C4 . H42 . 109.4 no
C3 . C4 . H43 . 106.5 no
H41 . C4 . H43 . 109.3 no
H42 . C4 . H43 . 109.7 no
C3 . C5 . H51 . 109.4 no
C3 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.4 no
C3 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C3 . C6 . H61 . 108.7 no
C3 . C6 . H62 . 111.2 no
H61 . C6 . H62 . 109.3 no
C3 . C6 . H63 . 108.6 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
Cu1 . O1 . C10 . 115.3(6) yes
Cu1 . O1 . C8 . 117.2(7) yes
C10 . O1 . C8 . 117.5(8) yes
Cu1 . P1 . C13 . 111.9(4) yes
Cu1 . P1 . C17 . 116.3(4) yes
C13 . P1 . C17 . 110.1(7) yes
Cu1 . P1 . C11 . 110.3(3) yes
C13 . P1 . C11 . 106.9(8) yes
C17 . P1 . C11 . 100.5(8) yes
P1 . C13 . C14 . 109.4(13) yes
P1 . C13 . C15 . 117.3(11) yes
C14 . C13 . C15 . 110.0(13) yes
P1 . C13 . C16 . 104.9(9) yes
C14 . C13 . C16 . 109.0(15) yes
C15 . C13 . C16 . 105.9(13) yes
C13 . C14 . H141 . 109.1 no
C13 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.4 no
C13 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.6 no
C13 . C15 . H151 . 108.7 no
C13 . C15 . H152 . 110.3 no
H151 . C15 . H152 . 109.6 no
C13 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.2 no
C13 . C16 . H161 . 109.7 no
C13 . C16 . H162 . 110.2 no
H161 . C16 . H162 . 109.4 no
C13 . C16 . H163 . 108.4 no
H161 . C16 . H163 . 109.7 no
H162 . C16 . H163 . 109.6 no
P1 . C17 . C18 . 106.1(9) yes
P1 . C17 . C19 . 107.2(13) yes
C18 . C17 . C19 . 109.2(11) yes
P1 . C17 . C20 . 117.0(8) yes
C18 . C17 . C20 . 107.7(19) yes
C19 . C17 . C20 . 109.4(12) yes
C17 . C18 . H181 . 108.0 no
C17 . C18 . H182 . 110.5 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.6 no
H182 . C18 . H183 . 109.4 no
C17 . C19 . H191 . 109.8 no
C17 . C19 . H192 . 108.9 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.2 no
H192 . C19 . H193 . 109.6 no
C17 . C20 . H201 . 109.9 no
C17 . C20 . H202 . 110.9 no
H201 . C20 . H202 . 109.6 no
C17 . C20 . H203 . 107.6 no
H201 . C20 . H203 . 109.2 no
H202 . C20 . H203 . 109.6 no
C30 . C25 . C31 . 109.5(18) yes
C30 . C25 . C24 . 107.0(8) yes
C31 . C25 . C24 . 114.2(8) yes
C30 . C25 . C26 . 108.3(9) yes
C31 . C25 . C26 . 113.3(8) yes
C24 . C25 . C26 . 104.0(13) yes
C25 . C30 . H301 . 108.9 no
C25 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.6 no
C25 . C31 . H311 . 112.0 no
C25 . C31 . H312 . 108.7 no
H311 . C31 . H312 . 109.3 no
C25 . C31 . H313 . 107.9 no
H311 . C31 . H313 . 109.3 no
H312 . C31 . H313 . 109.6 no
P2 . C32 . C33 . 116.0(7) yes
P2 . C32 . C34 . 106.2(9) yes
C33 . C32 . C34 . 103.4(14) yes
P2 . C32 . C35 . 109.9(13) yes
C33 . C32 . C35 . 110.9(11) yes
C34 . C32 . C35 . 110.0(10) yes
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 107.9 no
H331 . C33 . H332 . 109.3 no
C32 . C33 . H333 . 111.1 no
H331 . C33 . H333 . 109.7 no
H332 . C33 . H333 . 109.4 no
C32 . C34 . H341 . 109.7 no
C32 . C34 . H342 . 109.1 no
H341 . C34 . H342 . 109.4 no
C32 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.7 no
C32 . C35 . H352 . 110.3 no
H351 . C35 . H352 . 109.4 no
C32 . C35 . H353 . 108.6 no
H351 . C35 . H353 . 109.3 no
H352 . C35 . H353 . 109.5 no
F4 . P3 . F1 . 83.9(5) yes
F4 . P3 . F3 . 175.6(9) yes
F1 . P3 . F3 . 93.9(6) yes
F4 . P3 . F5 . 88.8(6) yes
F1 . P3 . F5 . 91.0(6) yes
F3 . P3 . F5 . 95.0(6) yes
F4 . P3 . F2 . 90.6(5) yes
F1 . P3 . F2 . 173.1(5) yes
F3 . P3 . F2 . 91.4(5) yes
F5 . P3 . F2 . 92.9(9) yes
F4 . P3 . F6 . 84.9(6) yes
F1 . P3 . F6 . 89.8(7) yes
F3 . P3 . F6 . 91.4(7) yes
F5 . P3 . F6 . 173.5(7) yes
F2 . P3 . F6 . 85.7(7) yes
Cu1 . N1 . C44 . 125.6(4) yes
Cu1 . N1 . C42 . 113.3(4) yes
C44 . N1 . C42 . 120.13(2) yes
N1 . C44 . C45 . 119.73(2) yes
N1 . C44 . H441 . 117.3 no
C45 . C44 . H441 . 122.9 no
C44 . C45 . C46 . 120.14(4) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C47 . 120.13(4) yes
C45 . C46 . H461 . 124.5 no
C47 . C46 . H461 . 115.3 no
C46 . C47 . C42 . 119.73(2) yes
C46 . C47 . H471 . 124.9 no
C42 . C47 . H471 . 115.3 no
N1 . C42 . C47 . 120.14(4) yes
N1 . C42 . C37 . 116.8(6) yes
C47 . C42 . C37 . 123.0(6) yes
Cu1 . N2 . C37 . 111.3(5) yes
Cu1 . N2 . C41 . 126.3(5) yes
C37 . N2 . C41 . 119.71(3) yes
C42 . C37 . N2 . 117.5(6) yes
C42 . C37 . C38 . 122.3(6) yes
N2 . C37 . C38 . 120.20(3) yes
C37 . C38 . C39 . 120.08(4) yes
C37 . C38 . H381 . 120.4 no
C39 . C38 . H381 . 119.5 no
C38 . C39 . C40 . 119.71(3) yes
C38 . C39 . H391 . 121.5 no
C40 . C39 . H391 . 118.7 no
C39 . C40 . C41 . 120.20(3) yes
C39 . C40 . H401 . 121.2 no
C41 . C40 . H401 . 118.6 no
C40 . C41 . N2 . 120.08(4) yes
C40 . C41 . H411 . 120.3 no
N2 . C41 . H411 . 119.4 no
P1 . C11 . C21 . 122.1(4) yes
P1 . C11 . C10 . 117.5(4) yes
C21 . C11 . C10 . 119.96(3) yes
C11 . C21 . C22 . 120.09(3) yes
C11 . C21 . H211 . 116.9 no
C22 . C21 . H211 . 123.1 no
C21 . C22 . C23 . 119.953(10) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 121.1 no
C22 . C23 . C24 . 119.96(3) yes
C22 . C23 . H231 . 121.6 no
C24 . C23 . H231 . 118.4 no
C25 . C24 . C23 . 119.5(8) yes
C25 . C24 . C10 . 120.4(8) yes
C23 . C24 . C10 . 120.09(3) yes
O1 . C10 . C24 . 118.9(7) yes
O1 . C10 . C11 . 121.2(7) yes
C24 . C10 . C11 . 119.953(10) yes
P2 . C7 . C8 . 118.3(4) yes
P2 . C7 . C29 . 121.6(4) yes
C8 . C7 . C29 . 119.94(3) yes
O1 . C8 . C7 . 119.9(7) yes
O1 . C8 . C26 . 120.1(7) yes
C7 . C8 . C26 . 119.97(3) yes
C25 . C26 . C8 . 119.2(7) yes
C25 . C26 . C27 . 120.6(7) yes
C8 . C26 . C27 . 120.10(2) yes
C26 . C27 . C28 . 119.937(17) yes
C26 . C27 . H271 . 117.7 no
C28 . C27 . H271 . 122.3 no
C27 . C28 . C29 . 119.97(3) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C7 . 120.10(2) yes
C28 . C29 . H291 . 122.3 no
C7 . C29 . H291 . 117.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 . H162 . N1 . 138 0.93 2.36 3.114(15) yes
C33 . H333 . C29 . 128 0.94 2.49 3.145(15) yes
C34 . H342 . N1 . 157 0.93 2.32 3.200(15) yes
C34 . H342 . C44 . 139 0.93 2.52 3.286(15) yes
C44 . H441 . O1 . 129 0.92 2.46 3.123(15) yes
C21 . H211 . C15 . 131 0.92 2.47 3.149(15) yes


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

data_SK170_5
_database_code_depnum_ccdc_archive 'CCDC 1583845'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 25kbar dataset

_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK170_5_ in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;

# start Validation Reply Form
_vrf_PLAT029_SK170_5             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.334 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT201_SK170_5             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         44 Report
RESPONSE: Only the heavier atoms (Ag, P, F, N) were refined anisotropically,
everything else isotropically.
;
_vrf_PLAT911_SK170_5             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3523 Report 
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   11.704(2)
_cell_length_b                   12.033(2)
_cell_length_c                   14.1045(16)
_cell_angle_alpha                103.362(15)
_cell_angle_beta                 108.356(15)
_cell_angle_gamma                104.447(15)
_cell_volume                     1719.0(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0434 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -9.4254 3.6192 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H30 Ag1 F6 N2 O1 P3 
# Dc =      1.68 Fooo =    876.00 Mu =      7.97 M =    869.47
# Found Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.75 FOOO =    940.00 Mu =      8.00 M =    907.68

_chemical_formula_sum            'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_weight         907.68


_cell_measurement_reflns_used    1391
_cell_measurement_theta_min      1.9430
_cell_measurement_theta_max      17.4440
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.800

# Sheldrick geometric approximatio 0.94 0.95 
_exptl_absorpt_correction_T_min  0.90862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_oxdiff_exptl_absorpt_empirical_full_max 1.955
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 17kbar structure)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4500000
_diffrn_reflns_number            7131
_reflns_number_total             2347
_diffrn_reflns_av_R_equivalents  0.082
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2347 
# Theoretical number of reflections is about 14059 


_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         17.677
_diffrn_measured_fraction_theta_max 0.334

_diffrn_reflns_theta_full        17.677
_diffrn_measured_fraction_theta_full 0.334


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

_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         -1.54
_refine_diff_density_max         1.50


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     238
_refine_ls_number_parameters     219
_oxford_refine_ls_R_factor_ref   0.2079
_refine_ls_wR_factor_ref         0.2242
_refine_ls_goodness_of_fit_ref   1.1534
_refine_ls_shift/su_max          0.0012046
_refine_ls_shift/su_mean         0.0000837


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2277
_refine_ls_R_factor_all          0.2119
_refine_ls_wR_factor_all         0.2295

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1267
_refine_ls_R_factor_gt           0.1416
_refine_ls_wR_factor_gt          0.1970

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 830. 760. 284. 
;

# 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
Ag1 Ag 0.6386(4) 0.3789(5) 0.26508(19) 0.0394 1.0000 Uani . U . . . .
P1 P 0.7109(8) 0.5809(11) 0.4012(5) 0.0364 1.0000 Uani . U . . . .
P2 P 0.4394(9) 0.2852(11) 0.1045(5) 0.0344 1.0000 Uani . U . . . .
P3 P 0.0731(9) -0.0557(12) 0.2542(5) 0.0677 1.0000 Uani D U . . . .
F1 F 0.2266(9) -0.0119(13) 0.2928(7) 0.0811 1.0000 Uani D U . . . .
F2 F -0.0779(9) -0.0947(13) 0.2151(7) 0.0904 1.0000 Uani D U . . . .
F3 F 0.0770(12) 0.0667(11) 0.2239(9) 0.0757 1.0000 Uani D U . . . .
F4 F 0.0903(11) 0.0170(13) 0.3704(6) 0.1063 1.0000 Uani D U . . . .
F5 F 0.0712(13) -0.1737(12) 0.2836(8) 0.0895 1.0000 Uani D U . . . .
F6 F 0.0584(11) -0.1236(12) 0.1373(6) 0.0767 1.0000 Uani D U . . . .
C13 C 0.830(3) 0.683(3) 0.3683(17) 0.0388(18) 1.0000 Uiso D U . . . .
C14 C 0.867(3) 0.816(3) 0.4243(17) 0.040(2) 1.0000 Uiso D U . . . .
C15 C 0.765(3) 0.655(4) 0.2554(16) 0.039(2) 1.0000 Uiso . U . . . .
C16 C 0.951(3) 0.649(4) 0.3961(17) 0.039(2) 1.0000 Uiso . U . . . .
C17 C 0.777(3) 0.572(4) 0.5397(17) 0.0337(19) 1.0000 Uiso . U . . . .
C18 C 0.659(3) 0.508(4) 0.5565(16) 0.035(2) 1.0000 Uiso . U . . . .
C19 C 0.867(3) 0.676(3) 0.6322(15) 0.034(2) 1.0000 Uiso . U . . . .
C20 C 0.851(3) 0.486(4) 0.5326(17) 0.034(2) 1.0000 Uiso . U . . . .
C25 C 0.289(3) 0.663(4) 0.2161(17) 0.0365(17) 1.0000 Uiso . U . . . .
C26 C 0.280(3) 0.762(4) 0.1691(17) 0.038(2) 1.0000 Uiso . U . . . .
C27 C 0.170(3) 0.628(4) 0.2521(16) 0.037(2) 1.0000 Uiso . U . . . .
C28 C 0.318(3) 0.178(4) 0.1339(17) 0.0361(18) 1.0000 Uiso . U . . . .
C29 C 0.337(3) 0.232(4) 0.2390(15) 0.036(2) 1.0000 Uiso . U . . . .
C30 C 0.383(3) 0.068(4) 0.1354(17) 0.036(2) 1.0000 Uiso . U . . . .
C31 C 0.194(3) 0.109(4) 0.0566(16) 0.036(2) 1.0000 Uiso . U . . . .
C32 C 0.467(3) 0.226(3) -0.0190(17) 0.0326(19) 1.0000 Uiso D U . . . .
C33 C 0.579(2) 0.185(3) 0.0196(16) 0.034(2) 1.0000 Uiso D U . . . .
C34 C 0.514(3) 0.349(4) -0.0450(16) 0.033(2) 1.0000 Uiso . U . . . .
C35 C 0.367(3) 0.129(3) -0.1180(15) 0.033(2) 1.0000 Uiso . U . . . .
O1 O 0.463(2) 0.516(3) 0.2442(11) 0.0370(17) 1.0000 Uiso . U . . . .
N1 N 0.8380(14) 0.336(2) 0.2365(10) 0.0451(18) 1.0000 Uiso G U . . . .
C44 C 0.8943(16) 0.3888(18) 0.1767(13) 0.045(2) 1.0000 Uiso G U . . . .
C45 C 0.9378(16) 0.322(2) 0.1108(11) 0.044(2) 1.0000 Uiso G U . . . .
C46 C 0.9251(16) 0.202(2) 0.1048(11) 0.045(2) 1.0000 Uiso G U . . . .
C47 C 0.8689(17) 0.1492(18) 0.1646(13) 0.045(2) 1.0000 Uiso G U . . . .
C42 C 0.8253(15) 0.216(2) 0.2304(11) 0.0449(19) 1.0000 Uiso G U . . . .
N2 N 0.6868(17) 0.2199(18) 0.3232(11) 0.0445(19) 1.0000 Uiso G U . . . .
C37 C 0.7786(17) 0.1772(19) 0.3006(10) 0.0452(19) 1.0000 Uiso G U . . . .
C38 C 0.8239(16) 0.1003(19) 0.3501(13) 0.046(2) 1.0000 Uiso G U . . . .
C39 C 0.7774(18) 0.0660(18) 0.4222(12) 0.047(2) 1.0000 Uiso G U . . . .
C40 C 0.6856(17) 0.1087(19) 0.4449(10) 0.047(2) 1.0000 Uiso G U . . . .
C41 C 0.6403(15) 0.1856(19) 0.3954(12) 0.046(2) 1.0000 Uiso G U . . . .
C3 C 0.3336(18) 0.3766(19) 0.0742(13) 0.0369(17) 1.0000 Uiso G U . . . .
C8 C 0.3538(16) 0.483(2) 0.1515(9) 0.0362(16) 1.0000 Uiso G U . . . .
C7 C 0.2701(19) 0.5473(17) 0.1317(11) 0.0362(17) 1.0000 Uiso G U . . . .
C6 C 0.1663(17) 0.505(2) 0.0345(13) 0.0359(19) 1.0000 Uiso G U . . . .
C5 C 0.1461(16) 0.398(2) -0.0429(9) 0.036(2) 1.0000 Uiso G U . . . .
C4 C 0.2298(19) 0.3339(18) -0.0230(11) 0.0365(19) 1.0000 Uiso G U . . . .
C11 C 0.6049(18) 0.664(2) 0.4064(13) 0.0375(17) 1.0000 Uiso G U . . . .
C10 C 0.4922(19) 0.6266(18) 0.3166(10) 0.0366(16) 1.0000 Uiso G U . . . .
C24 C 0.4147(15) 0.698(2) 0.3085(9) 0.0364(17) 1.0000 Uiso G U . . . .
C23 C 0.4500(17) 0.806(2) 0.3901(13) 0.0367(19) 1.0000 Uiso G U . . . .
C22 C 0.5627(18) 0.8433(18) 0.4798(10) 0.037(2) 1.0000 Uiso G U . . . .
C21 C 0.6401(15) 0.772(2) 0.4880(9) 0.0372(19) 1.0000 Uiso G U . . . .
H141 H 0.9277 0.8614 0.4031 0.0481 1.0000 Uiso R . . . . .
H142 H 0.9040 0.8338 0.4988 0.0481 1.0000 Uiso R . . . . .
H143 H 0.7927 0.8387 0.4063 0.0481 1.0000 Uiso R . . . . .
H151 H 0.8182 0.7027 0.2305 0.0478 1.0000 Uiso R . . . . .
H152 H 0.6874 0.6721 0.2420 0.0478 1.0000 Uiso R . . . . .
H153 H 0.7449 0.5707 0.2196 0.0478 1.0000 Uiso R . . . . .
H161 H 1.0129 0.6996 0.3800 0.0475 1.0000 Uiso R . . . . .
H162 H 0.9841 0.6600 0.4697 0.0475 1.0000 Uiso R . . . . .
H163 H 0.9297 0.5661 0.3562 0.0475 1.0000 Uiso R . . . . .
H181 H 0.6841 0.4999 0.6248 0.0419 1.0000 Uiso R . . . . .
H182 H 0.6045 0.5548 0.5510 0.0419 1.0000 Uiso R . . . . .
H183 H 0.6140 0.4292 0.5039 0.0419 1.0000 Uiso R . . . . .
H191 H 0.8877 0.6514 0.6930 0.0406 1.0000 Uiso R . . . . .
H192 H 0.9433 0.7080 0.6217 0.0406 1.0000 Uiso R . . . . .
H193 H 0.8293 0.7365 0.6423 0.0406 1.0000 Uiso R . . . . .
H201 H 0.8868 0.4772 0.5998 0.0413 1.0000 Uiso R . . . . .
H202 H 0.9176 0.5170 0.5109 0.0413 1.0000 Uiso R . . . . .
H203 H 0.7937 0.4086 0.4819 0.0413 1.0000 Uiso R . . . . .
H261 H 0.3489 0.7841 0.1476 0.0447 1.0000 Uiso R . . . . .
H262 H 0.2839 0.8316 0.2207 0.0447 1.0000 Uiso R . . . . .
H263 H 0.2005 0.7342 0.1093 0.0447 1.0000 Uiso R . . . . .
H271 H 0.1740 0.5655 0.2820 0.0439 1.0000 Uiso R . . . . .
H272 H 0.1746 0.6980 0.3033 0.0439 1.0000 Uiso R . . . . .
H273 H 0.0912 0.6006 0.1920 0.0439 1.0000 Uiso R . . . . .
H291 H 0.2769 0.1800 0.2564 0.0430 1.0000 Uiso R . . . . .
H292 H 0.4218 0.2433 0.2844 0.0430 1.0000 Uiso R . . . . .
H293 H 0.3254 0.3082 0.2479 0.0430 1.0000 Uiso R . . . . .
H301 H 0.3325 0.0043 0.1497 0.0425 1.0000 Uiso R . . . . .
H302 H 0.4678 0.1015 0.1891 0.0425 1.0000 Uiso R . . . . .
H303 H 0.3866 0.0367 0.0684 0.0425 1.0000 Uiso R . . . . .
H311 H 0.1462 0.0615 0.0857 0.0435 1.0000 Uiso R . . . . .
H312 H 0.1995 0.0574 -0.0023 0.0435 1.0000 Uiso R . . . . .
H313 H 0.1514 0.1623 0.0339 0.0435 1.0000 Uiso R . . . . .
H331 H 0.6003 0.1534 -0.0380 0.0405 1.0000 Uiso R . . . . .
H332 H 0.6503 0.2535 0.0718 0.0405 1.0000 Uiso R . . . . .
H333 H 0.5577 0.1245 0.0499 0.0405 1.0000 Uiso R . . . . .
H341 H 0.5305 0.3300 -0.1074 0.0399 1.0000 Uiso R . . . . .
H342 H 0.5897 0.4044 0.0129 0.0399 1.0000 Uiso R . . . . .
H343 H 0.4485 0.3839 -0.0556 0.0399 1.0000 Uiso R . . . . .
H351 H 0.4029 0.1144 -0.1695 0.0392 1.0000 Uiso R . . . . .
H352 H 0.2967 0.1548 -0.1445 0.0392 1.0000 Uiso R . . . . .
H353 H 0.3385 0.0564 -0.1034 0.0392 1.0000 Uiso R . . . . .
H471 H 0.8601 0.0673 0.1605 0.0535 1.0000 Uiso . . . . . .
H461 H 0.9549 0.1556 0.0599 0.0535 1.0000 Uiso . . . . . .
H451 H 0.9764 0.3572 0.0700 0.0535 1.0000 Uiso . . . . . .
H441 H 0.9031 0.4705 0.1808 0.0538 1.0000 Uiso . . . . . .
H381 H 0.8866 0.0711 0.3346 0.0551 1.0000 Uiso . . . . . .
H391 H 0.8083 0.0135 0.4561 0.0564 1.0000 Uiso . . . . . .
H401 H 0.6538 0.0853 0.4942 0.0569 1.0000 Uiso . . . . . .
H411 H 0.5776 0.2147 0.4107 0.0554 1.0000 Uiso . . . . . .
H231 H 0.3969 0.8550 0.3842 0.0435 1.0000 Uiso . . . . . .
H221 H 0.5864 0.9178 0.5354 0.0441 1.0000 Uiso . . . . . .
H211 H 0.7167 0.7981 0.5495 0.0443 1.0000 Uiso . . . . . .
H61 H 0.1091 0.5483 0.0207 0.0428 1.0000 Uiso . . . . . .
H51 H 0.0753 0.3687 -0.1094 0.0434 1.0000 Uiso . . . . . .
H41 H 0.2162 0.2610 -0.0757 0.0435 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.39(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . P1 . 2.471(12) yes
Ag1 . P2 . 2.453(8) yes
Ag1 . O1 . 2.94(4) yes
Ag1 . N1 . 2.640(19) yes
Ag1 . N2 . 2.37(2) yes
P1 . C13 . 1.86(2) yes
P1 . C17 . 1.90(3) yes
P1 . C11 . 1.78(3) yes
P2 . C28 . 1.88(2) yes
P2 . C32 . 1.88(3) yes
P2 . C3 . 1.87(3) yes
P3 . F1 . 1.607(14) yes
P3 . F2 . 1.582(15) yes
P3 . F3 . 1.620(19) yes
P3 . F4 . 1.590(12) yes
P3 . F5 . 1.565(19) yes
P3 . F6 . 1.596(11) yes
C13 . C14 . 1.500(5) yes
C13 . C15 . 1.45(3) yes
C13 . C16 . 1.52(6) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.53(3) yes
C17 . C19 . 1.45(3) yes
C17 . C20 . 1.51(8) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C26 . 1.50(7) yes
C25 . C27 . 1.62(4) yes
C25 . C7 . 1.53(5) yes
C25 . C24 . 1.51(3) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.39(3) yes
C28 . C30 . 1.69(7) yes
C28 . C31 . 1.41(3) 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 . 1.500(5) yes
C32 . C34 . 1.61(4) yes
C32 . C35 . 1.49(3) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O1 . C8 . 1.39(3) yes
O1 . C10 . 1.36(3) yes
N1 . C44 . 1.3903(2) yes
N1 . C42 . 1.3911(2) yes
C44 . C45 . 1.3909(2) yes
C44 . H441 . 0.949 no
C45 . C46 . 1.3912(2) yes
C45 . H451 . 0.949 no
C46 . C47 . 1.3903(2) yes
C46 . H461 . 0.950 no
C47 . C42 . 1.3909(2) yes
C47 . H471 . 0.951 no
C42 . C37 . 1.388(14) yes
N2 . C37 . 1.3915(2) yes
N2 . C41 . 1.39067(18) yes
C37 . C38 . 1.3914(2) yes
C38 . C39 . 1.39069(18) yes
C38 . H381 . 0.951 no
C39 . C40 . 1.3915(2) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.3914(2) yes
C40 . H401 . 0.949 no
C41 . H411 . 0.949 no
C3 . C8 . 1.3904(3) yes
C3 . C4 . 1.3908(4) yes
C8 . C7 . 1.3907(2) yes
C7 . C6 . 1.3908(4) yes
C6 . C5 . 1.3904(3) yes
C6 . H61 . 0.950 no
C5 . C4 . 1.3907(2) yes
C5 . H51 . 0.950 no
C4 . H41 . 0.950 no
C11 . C10 . 1.3908(4) yes
C11 . C21 . 1.3904(3) yes
C10 . C24 . 1.3904(2) yes
C24 . C23 . 1.3903(3) yes
C23 . C22 . 1.3908(4) yes
C23 . H231 . 0.955 no
C22 . C21 . 1.3904(2) yes
C22 . H221 . 0.953 no
C21 . H211 . 0.948 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 . Ag1 . P2 . 126.7(5) yes
P1 . Ag1 . O1 . 62.3(4) yes
P2 . Ag1 . O1 . 64.6(5) yes
P1 . Ag1 . N1 . 109.8(5) yes
P2 . Ag1 . N1 . 113.6(4) yes
O1 . Ag1 . N1 . 149.7(6) yes
P1 . Ag1 . N2 . 117.5(5) yes
P2 . Ag1 . N2 . 107.6(5) yes
O1 . Ag1 . N2 . 144.2(6) yes
N1 . Ag1 . N2 . 66.0(7) yes
Ag1 . P1 . C13 . 104.6(10) yes
Ag1 . P1 . C17 . 110.7(16) yes
C13 . P1 . C17 . 114.5(11) yes
Ag1 . P1 . C11 . 121.5(6) yes
C13 . P1 . C11 . 101.0(16) yes
C17 . P1 . C11 . 104.7(18) yes
Ag1 . P2 . C28 . 107.6(9) yes
Ag1 . P2 . C32 . 113.0(10) yes
C28 . P2 . C32 . 118.3(14) yes
Ag1 . P2 . C3 . 118.3(8) yes
C28 . P2 . C3 . 91.6(19) yes
C32 . P2 . C3 . 106.7(13) yes
F1 . P3 . F2 . 178.1(14) yes
F1 . P3 . F3 . 88.7(5) yes
F2 . P3 . F3 . 89.4(11) yes
F1 . P3 . F4 . 89.5(5) yes
F2 . P3 . F4 . 90.6(8) yes
F3 . P3 . F4 . 89.0(10) yes
F1 . P3 . F5 . 90.6(11) yes
F2 . P3 . F5 . 91.3(5) yes
F3 . P3 . F5 . 179.2(11) yes
F4 . P3 . F5 . 91.2(6) yes
F1 . P3 . F6 . 89.6(8) yes
F2 . P3 . F6 . 90.3(5) yes
F3 . P3 . F6 . 88.9(6) yes
F4 . P3 . F6 . 177.8(10) yes
F5 . P3 . F6 . 90.8(10) yes
P1 . C13 . C14 . 115.1(18) yes
P1 . C13 . C15 . 103.2(15) yes
C14 . C13 . C15 . 110(3) yes
P1 . C13 . C16 . 108(2) yes
C14 . C13 . C16 . 109(2) yes
C15 . C13 . C16 . 112(3) yes
C13 . C14 . H141 . 109.6 no
C13 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.2 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.7 no
C13 . C15 . H152 . 109.1 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.6 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.7 no
C13 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 104.6(20) yes
P1 . C17 . C19 . 123(3) yes
C18 . C17 . C19 . 112(2) yes
P1 . C17 . C20 . 106(2) yes
C18 . C17 . C20 . 107(4) yes
C19 . C17 . C20 . 103(3) yes
C17 . C18 . H181 . 109.8 no
C17 . C18 . H182 . 108.9 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.7 no
C17 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.2 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.9 no
C17 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 108.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C26 . C25 . C27 . 108(4) yes
C26 . C25 . C7 . 110.4(20) yes
C27 . C25 . C7 . 105(2) yes
C26 . C25 . C24 . 114(2) yes
C27 . C25 . C24 . 110.3(17) yes
C7 . C25 . C24 . 109(4) yes
C25 . C26 . H261 . 109.3 no
C25 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 109.5 no
C25 . C27 . H272 . 109.4 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 109.4 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
P2 . C28 . C29 . 107.5(18) yes
P2 . C28 . C30 . 98(2) yes
C29 . C28 . C30 . 105(3) yes
P2 . C28 . C31 . 121.4(20) yes
C29 . C28 . C31 . 120(3) yes
C30 . C28 . C31 . 100(3) yes
C28 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 109.6 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.6 no
C28 . C30 . H302 . 109.3 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 109.5 no
C28 . C31 . H312 . 109.1 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 109.8 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 103.4(18) yes
P2 . C32 . C34 . 102(2) yes
C33 . C32 . C34 . 109(2) yes
P2 . C32 . C35 . 124.5(18) yes
C33 . C32 . C35 . 109(3) yes
C34 . C32 . C35 . 109(2) yes
C32 . C33 . H331 . 109.8 no
C32 . C33 . H332 . 109.0 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.6 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.7 no
C32 . C34 . H342 . 109.1 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.4 no
C32 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
Ag1 . O1 . C8 . 122.1(20) yes
Ag1 . O1 . C10 . 122.0(17) yes
C8 . O1 . C10 . 115(3) yes
Ag1 . N1 . C44 . 121.7(9) yes
Ag1 . N1 . C42 . 108.2(9) yes
C44 . N1 . C42 . 119.991(13) yes
N1 . C44 . C45 . 119.975(13) yes
N1 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.033(13) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 119.8 no
C45 . C46 . C47 . 119.991(14) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C42 . 119.975(13) yes
C46 . C47 . H471 . 120.1 no
C42 . C47 . H471 . 119.9 no
N1 . C42 . C47 . 120.034(14) yes
N1 . C42 . C37 . 114.9(17) yes
C47 . C42 . C37 . 124.8(18) yes
Ag1 . N2 . C37 . 119.9(10) yes
Ag1 . N2 . C41 . 119.1(10) yes
C37 . N2 . C41 . 119.989(12) yes
N2 . C37 . C42 . 118.2(18) yes
N2 . C37 . C38 . 120.035(12) yes
C42 . C37 . C38 . 121.8(18) yes
C37 . C38 . C39 . 119.976(12) yes
C37 . C38 . H381 . 120.1 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 119.988(13) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 120.036(12) yes
C39 . C40 . H401 . 120.0 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . N2 . 119.976(12) yes
C40 . C41 . H411 . 120.1 no
N2 . C41 . H411 . 119.9 no
P2 . C3 . C8 . 119.8(11) yes
P2 . C3 . C4 . 120.0(11) yes
C8 . C3 . C4 . 120.00(2) yes
O1 . C8 . C3 . 114(2) yes
O1 . C8 . C7 . 126(2) yes
C3 . C8 . C7 . 119.99(2) yes
C25 . C7 . C8 . 121(2) yes
C25 . C7 . C6 . 119(2) yes
C8 . C7 . C6 . 120.016(17) yes
C7 . C6 . C5 . 119.998(19) yes
C7 . C6 . H61 . 120.1 no
C5 . C6 . H61 . 119.9 no
C6 . C5 . C4 . 119.99(2) yes
C6 . C5 . H51 . 120.1 no
C4 . C5 . H51 . 119.9 no
C3 . C4 . C5 . 120.016(19) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.1 no
P1 . C11 . C10 . 116.9(10) yes
P1 . C11 . C21 . 122.3(11) yes
C10 . C11 . C21 . 120.01(2) yes
C11 . C10 . O1 . 115.5(19) yes
C11 . C10 . C24 . 120.01(2) yes
O1 . C10 . C24 . 124.4(19) yes
C25 . C24 . C10 . 124(2) yes
C25 . C24 . C23 . 116(2) yes
C10 . C24 . C23 . 119.980(17) yes
C24 . C23 . C22 . 120.01(2) yes
C24 . C23 . H231 . 119.9 no
C22 . C23 . H231 . 120.1 no
C23 . C22 . C21 . 120.01(2) yes
C23 . C22 . H221 . 119.6 no
C21 . C22 . H221 . 120.4 no
C22 . C21 . C11 . 119.980(17) yes
C22 . C21 . H211 . 119.6 no
C11 . C21 . H211 . 120.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C20 . H202 . C16 . 135 0.95 2.56 3.31(4) yes
C20 . H203 . N2 . 163 0.95 2.49 3.41(4) yes
C20 . H203 . C41 . 163 0.95 2.57 3.49(4) yes
C30 . H302 . N2 . 171 0.95 2.46 3.40(4) yes
C31 . H313 . C4 . 129 0.95 2.46 3.14(4) yes
C33 . H332 . N1 . 149 0.95 2.42 3.27(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 4 0 x .
-2 2 3 x .
-3 0 3 x .
-4 3 0 x .
5 -3 1 x .
-5 0 5 x .
1 3 0 x .
-5 4 1 x .
-3 1 5 x .
-4 -4 4 x .
2 1 2 x .
-1 3 1 x .
-3 4 0 x .
1 3 1 x .
2 -2 4 x .
-1 -1 6 x .
-6 -1 5 x .
-2 2 4 x .
2 -3 2 x .
-2 4 2 x .
-3 5 5 x .
-5 1 2 x .
3 1 2 x .
4 -5 1 x .
-2 2 1 x .
-3 -3 2 x .
3 -6 3 x .
3 0 4 x .
-1 -2 3 x .
3 1 1 x .
1 -1 6 x .
-1 1 3 x .
1 2 2 x .
-2 -1 4 x .
0 -2 5 x .
-6 -3 7 x .
-1 2 4 x .
0 2 2 x .
0 1 2 x .
-3 -1 4 x .
1 0 1 x .
-2 -3 4 x .
-3 -4 6 x .
-2 -1 3 x .
-1 -3 4 x .
0 1 1 x .
-3 -2 4 x .
2 1 0 x .
-1 -1 2 x .
-4 -5 8 x .
-9 -5 5 x .
0 3 8 x .
-4 -2 5 x .
-3 -7 8 x .
-2 0 1 x .
2 1 1 x .
-7 -2 16 x .
-9 -1 12 x .
-7 0 9 x .
-9 -4 15 x .
-6 1 12 x .
-1 -3 6 x .
-10 -2 1 x .
1 1 10 x .
2 2 8 x .
-5 -5 8 x .
-4 -3 6 x .
-2 -2 4 x .
-5 -2 14 x .
-3 -4 14 x .
1 2 11 x .
-11 -1 5 x .
-11 -2 10 x .
4 3 8 x .
-12 -4 7 x .
-10 -7 6 x .
2 2 2 x .
3 3 6 x .
-6 -6 10 x .
-5 -4 8 x .
-5 -1 5 x .
-1 -2 2 x .
8 4 1 x .
-11 -1 6 x .
-2 -1 2 x .
-8 -1 1 x .
-4 -4 8 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_SK170_3
_database_code_depnum_ccdc_archive 'CCDC 1583835'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 25kbar dataset

_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK170_3_ in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_PLAT029_SK170_3             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.332 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT201_SK170_3             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         42 Report
RESPONSE: Only the heavier atoms (Ag, P, F, N) were refined anisotropically,
everything else isotropically.

;
_vrf_PLAT911_SK170_3             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3562 Report  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   11.8753(14)
_cell_length_b                   12.1267(16)
_cell_length_c                   14.2710(9)
_cell_angle_alpha                103.601(9)
_cell_angle_beta                 108.062(8)
_cell_angle_gamma                104.620(11)
_cell_volume                     1777.5(4)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0434 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -9.4254 3.6192 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C50 H60 Ag1 F6 N2 O1 P3 
# Dc =      1.91 Fooo =   1056.00 Mu =      7.86 M =   1019.82
# Found Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.70 FOOO =    940.00 Mu =      7.74 M =    907.68

_chemical_formula_sum            'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_weight         907.68


_cell_measurement_reflns_used    2243
_cell_measurement_theta_min      1.9310
_cell_measurement_theta_max      17.6780
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.774

# Sheldrick geometric approximatio 0.94 0.95 
_exptl_absorpt_correction_T_min  0.33030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_exptl_absorpt_empirical_full_max 3.415
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 17kbar structure)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2500000
_diffrn_reflns_number            7386
_reflns_number_total             2415
_diffrn_reflns_av_R_equivalents  0.074
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2415 
# Theoretical number of reflections is about 14536 


_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         17.677
_diffrn_measured_fraction_theta_max 0.332

_diffrn_reflns_theta_full        17.677
_diffrn_measured_fraction_theta_full 0.332


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

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.99
_refine_diff_density_max         1.01


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     250
_refine_ls_number_parameters     229
_oxford_refine_ls_R_factor_ref   0.1618
_refine_ls_wR_factor_ref         0.1261
_refine_ls_goodness_of_fit_ref   1.1705
_refine_ls_shift/su_max          0.0000992
_refine_ls_shift/su_mean         0.0000063


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2375
_refine_ls_R_factor_all          0.1618
_refine_ls_wR_factor_all         0.1261

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1633
_refine_ls_R_factor_gt           0.1179
_refine_ls_wR_factor_gt          0.1183

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 786. 429. 132. 
;

# 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
O1 O 0.4544(12) 0.5251(15) 0.2427(6) 0.0243(13) 1.0000 Uiso . U . . . .
N1 N 0.8341(9) 0.3361(12) 0.2332(6) 0.0354 1.0000 Uani G U . . . .
N2 N 0.6806(11) 0.2111(11) 0.3143(7) 0.0433 1.0000 Uani G U . . . .
Ag1 Ag 0.6329(2) 0.3761(3) 0.26184(12) 0.0304 1.0000 Uani . U . . . .
P1 P 0.7096(5) 0.5745(7) 0.4003(3) 0.0265 1.0000 Uani . U . . . .
P2 P 0.4331(5) 0.2865(6) 0.1022(3) 0.0254 1.0000 Uani . U . . . .
P3 P 0.0750(5) -0.0576(7) 0.2564(3) 0.0514 1.0000 Uani D U . . . .
F1 F 0.2253(10) -0.0123(14) 0.2964(6) 0.0583 1.0000 Uani D U . . . .
F2 F -0.0744(10) -0.0990(14) 0.2176(6) 0.0662 1.0000 Uani D U . . . .
F3 F 0.0768(12) 0.0626(15) 0.2267(9) 0.0729 1.0000 Uani D U . . . .
F4 F 0.0886(11) 0.0133(14) 0.3703(6) 0.0921 1.0000 Uani D U . . . .
F5 F 0.0698(12) -0.1809(15) 0.2820(8) 0.0758 1.0000 Uani D U . . . .
F6 F 0.0604(10) -0.1254(13) 0.1422(6) 0.0654 1.0000 Uani D U . . . .
C13 C 0.8268(17) 0.6773(17) 0.3680(10) 0.0300(14) 1.0000 Uiso D U . . . .
C14 C 0.8703(17) 0.8105(17) 0.4265(10) 0.0324(19) 1.0000 Uiso D U . . . .
C15 C 0.7641(17) 0.654(2) 0.2520(9) 0.0314(18) 1.0000 Uiso . U . . . .
C16 C 0.9418(18) 0.644(2) 0.3943(10) 0.0313(18) 1.0000 Uiso . U . . . .
C17 C 0.7719(18) 0.573(2) 0.5349(10) 0.0259(14) 1.0000 Uiso . U . . . .
C18 C 0.6563(16) 0.511(2) 0.5568(9) 0.0277(18) 1.0000 Uiso . U . . . .
C19 C 0.8651(16) 0.679(2) 0.6237(9) 0.0272(18) 1.0000 Uiso . U . . . .
C20 C 0.8382(18) 0.482(2) 0.5263(10) 0.0276(19) 1.0000 Uiso . U . . . .
C25 C 0.2879(17) 0.663(2) 0.2202(9) 0.0240(13) 1.0000 Uiso . U . . . .
C26 C 0.2927(17) 0.765(2) 0.1799(10) 0.0256(17) 1.0000 Uiso . U . . . .
C27 C 0.1804(16) 0.628(2) 0.2565(9) 0.0254(17) 1.0000 Uiso . U . . . .
C28 C 0.3160(18) 0.172(2) 0.1281(10) 0.0276(14) 1.0000 Uiso . U . . . .
C29 C 0.3361(16) 0.228(2) 0.2386(9) 0.0280(18) 1.0000 Uiso . U . . . .
C30 C 0.3717(18) 0.065(2) 0.1283(10) 0.0286(19) 1.0000 Uiso . U . . . .
C31 C 0.1860(16) 0.116(2) 0.0504(9) 0.0288(18) 1.0000 Uiso . U . . . .
C32 C 0.4625(16) 0.2277(17) -0.0195(10) 0.0275(15) 1.0000 Uiso D U . . . .
C33 C 0.5700(16) 0.1829(17) 0.0143(10) 0.0290(19) 1.0000 Uiso D U . . . .
C34 C 0.5124(19) 0.343(2) -0.0448(10) 0.0295(18) 1.0000 Uiso . U . . . .
C35 C 0.3579(17) 0.130(2) -0.1172(9) 0.0287(19) 1.0000 Uiso . U . . . .
C44 C 0.8884(10) 0.3881(11) 0.1733(7) 0.0378(19) 1.0000 Uiso G U . . . .
C45 C 0.9339(9) 0.3224(13) 0.1096(6) 0.0375(19) 1.0000 Uiso G U . . . .
C46 C 0.9252(9) 0.2048(13) 0.1059(7) 0.0377(19) 1.0000 Uiso G U . . . .
C47 C 0.8710(10) 0.1528(11) 0.1658(8) 0.0377(18) 1.0000 Uiso G U . . . .
C42 C 0.8254(9) 0.2185(12) 0.2295(6) 0.0389(17) 1.0000 Uiso G U . . . .
C37 C 0.7793(11) 0.1777(12) 0.2995(6) 0.0396(18) 1.0000 Uiso G U . . . .
C38 C 0.8251(10) 0.1037(12) 0.3501(8) 0.0412(19) 1.0000 Uiso G U . . . .
C39 C 0.7722(11) 0.0630(11) 0.4155(7) 0.044(2) 1.0000 Uiso G U . . . .
C40 C 0.6735(11) 0.0964(12) 0.4303(6) 0.045(2) 1.0000 Uiso G U . . . .
C41 C 0.6277(10) 0.1705(12) 0.3797(8) 0.043(2) 1.0000 Uiso G U . . . .
C3 C 0.3336(10) 0.3753(11) 0.0748(7) 0.0242(13) 1.0000 Uiso G U . . . .
C8 C 0.3570(9) 0.4813(11) 0.1534(5) 0.0230(13) 1.0000 Uiso G U . . . .
C7 C 0.2764(10) 0.5468(10) 0.1376(6) 0.0231(13) 1.0000 Uiso G U . . . .
C6 C 0.1723(10) 0.5063(11) 0.0431(7) 0.0243(15) 1.0000 Uiso G U . . . .
C5 C 0.1489(9) 0.4004(11) -0.0355(5) 0.0241(16) 1.0000 Uiso G U . . . .
C4 C 0.2295(11) 0.3348(10) -0.0196(6) 0.0239(15) 1.0000 Uiso G U . . . .
C11 C 0.6060(10) 0.6602(11) 0.4063(7) 0.0250(13) 1.0000 Uiso G U . . . .
C10 C 0.4941(10) 0.6247(10) 0.3191(5) 0.0225(12) 1.0000 Uiso G U . . . .
C24 C 0.4179(9) 0.6952(11) 0.3151(5) 0.0225(13) 1.0000 Uiso G U . . . .
C23 C 0.4536(10) 0.8011(11) 0.3982(7) 0.0232(15) 1.0000 Uiso G U . . . .
C22 C 0.5655(10) 0.8366(10) 0.4854(5) 0.0237(16) 1.0000 Uiso G U . . . .
C21 C 0.6418(9) 0.7661(11) 0.4894(5) 0.0236(15) 1.0000 Uiso G U . . . .
H141 H 0.9299 0.8543 0.4048 0.0829 1.0000 Uiso R . . . . .
H142 H 0.9089 0.8247 0.4994 0.0829 1.0000 Uiso R . . . . .
H143 H 0.7997 0.8365 0.4130 0.0829 1.0000 Uiso R . . . . .
H151 H 0.8201 0.7046 0.2314 0.0724 1.0000 Uiso R . . . . .
H152 H 0.6877 0.6709 0.2364 0.0724 1.0000 Uiso R . . . . .
H153 H 0.7462 0.5716 0.2151 0.0724 1.0000 Uiso R . . . . .
H161 H 1.0023 0.6966 0.3787 0.0607 1.0000 Uiso R . . . . .
H162 H 0.9761 0.6535 0.4665 0.0607 1.0000 Uiso R . . . . .
H163 H 0.9215 0.5627 0.3530 0.0607 1.0000 Uiso R . . . . .
H181 H 0.6814 0.5001 0.6229 0.0676 1.0000 Uiso R . . . . .
H182 H 0.6134 0.5676 0.5579 0.0676 1.0000 Uiso R . . . . .
H183 H 0.6013 0.4359 0.5036 0.0676 1.0000 Uiso R . . . . .
H191 H 0.8947 0.6632 0.6872 0.0765 1.0000 Uiso R . . . . .
H192 H 0.9351 0.7148 0.6082 0.0765 1.0000 Uiso R . . . . .
H193 H 0.8206 0.7337 0.6312 0.0765 1.0000 Uiso R . . . . .
H201 H 0.8727 0.4730 0.5926 0.0776 1.0000 Uiso R . . . . .
H202 H 0.9050 0.5165 0.5070 0.0776 1.0000 Uiso R . . . . .
H203 H 0.7851 0.4046 0.4752 0.0776 1.0000 Uiso R . . . . .
H261 H 0.3608 0.7845 0.1580 0.0507 1.0000 Uiso R . . . . .
H262 H 0.3017 0.8333 0.2343 0.0507 1.0000 Uiso R . . . . .
H263 H 0.2148 0.7426 0.1223 0.0507 1.0000 Uiso R . . . . .
H271 H 0.1793 0.5624 0.2820 0.0513 1.0000 Uiso R . . . . .
H272 H 0.1900 0.6973 0.3104 0.0513 1.0000 Uiso R . . . . .
H273 H 0.1031 0.6066 0.1984 0.0513 1.0000 Uiso R . . . . .
H291 H 0.2835 0.1755 0.2599 0.0416 1.0000 Uiso R . . . . .
H292 H 0.4218 0.2535 0.2856 0.0416 1.0000 Uiso R . . . . .
H293 H 0.3119 0.2975 0.2392 0.0416 1.0000 Uiso R . . . . .
H301 H 0.3183 0.0024 0.1410 0.0524 1.0000 Uiso R . . . . .
H302 H 0.4545 0.0948 0.1814 0.0524 1.0000 Uiso R . . . . .
H303 H 0.3746 0.0337 0.0618 0.0524 1.0000 Uiso R . . . . .
H311 H 0.1368 0.0564 0.0689 0.0637 1.0000 Uiso R . . . . .
H312 H 0.1841 0.0795 -0.0170 0.0637 1.0000 Uiso R . . . . .
H313 H 0.1522 0.1788 0.0493 0.0637 1.0000 Uiso R . . . . .
H331 H 0.5906 0.1517 -0.0433 0.0455 1.0000 Uiso R . . . . .
H332 H 0.6420 0.2475 0.0677 0.0455 1.0000 Uiso R . . . . .
H333 H 0.5445 0.1205 0.0410 0.0455 1.0000 Uiso R . . . . .
H341 H 0.5296 0.3220 -0.1060 0.0443 1.0000 Uiso R . . . . .
H342 H 0.5883 0.3965 0.0128 0.0443 1.0000 Uiso R . . . . .
H343 H 0.4519 0.3822 -0.0557 0.0443 1.0000 Uiso R . . . . .
H351 H 0.3882 0.1116 -0.1711 0.0655 1.0000 Uiso R . . . . .
H352 H 0.2899 0.1579 -0.1403 0.0655 1.0000 Uiso R . . . . .
H353 H 0.3294 0.0592 -0.1008 0.0655 1.0000 Uiso R . . . . .
H471 H 0.8661 0.0734 0.1626 0.0407 1.0000 Uiso . . . . . .
H461 H 0.9561 0.1617 0.0614 0.0522 1.0000 Uiso . . . . . .
H451 H 0.9694 0.3595 0.0681 0.0550 1.0000 Uiso . . . . . .
H441 H 0.8929 0.4690 0.1761 0.0516 1.0000 Uiso . . . . . .
H381 H 0.8912 0.0807 0.3395 0.0561 1.0000 Uiso . . . . . .
H391 H 0.8026 0.0131 0.4502 0.0795 1.0000 Uiso . . . . . .
H401 H 0.6374 0.0703 0.4757 0.0935 1.0000 Uiso . . . . . .
H411 H 0.5607 0.1952 0.3905 0.0840 1.0000 Uiso . . . . . .
H231 H 0.4024 0.8522 0.3965 0.0424 1.0000 Uiso . . . . . .
H221 H 0.5904 0.9094 0.5429 0.0496 1.0000 Uiso . . . . . .
H211 H 0.7166 0.7887 0.5484 0.0409 1.0000 Uiso . . . . . .
H61 H 0.1154 0.5519 0.0329 0.0394 1.0000 Uiso . . . . . .
H51 H 0.0759 0.3743 -0.1002 0.0520 1.0000 Uiso . . . . . .
H41 H 0.2121 0.2644 -0.0748 0.0385 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.74(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
O1 . C8 . 1.304(12) yes
O1 . C10 . 1.283(17) yes
N1 . Ag1 . 2.685(12) yes
N1 . C44 . 1.39066(13) yes
N1 . C42 . 1.3909(2) yes
N2 . Ag1 . 2.428(15) yes
N2 . C37 . 1.3911(2) yes
N2 . C41 . 1.39076(16) yes
Ag1 . P1 . 2.462(7) yes
Ag1 . P2 . 2.487(5) yes
P1 . C13 . 1.870(13) yes
P1 . C17 . 1.836(16) yes
P1 . C11 . 1.809(17) yes
P2 . C28 . 1.892(14) yes
P2 . C32 . 1.888(16) yes
P2 . C3 . 1.806(16) yes
P3 . F1 . 1.594(13) yes
P3 . F2 . 1.586(13) yes
P3 . F3 . 1.61(2) yes
P3 . F4 . 1.587(12) yes
P3 . F5 . 1.61(2) yes
P3 . F6 . 1.575(11) yes
C13 . C14 . 1.499(5) yes
C13 . C15 . 1.511(19) yes
C13 . C16 . 1.48(4) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.551(18) yes
C17 . C19 . 1.459(19) yes
C17 . C20 . 1.52(4) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C26 . 1.47(4) yes
C25 . C27 . 1.52(2) yes
C25 . C7 . 1.56(3) yes
C25 . C24 . 1.59(2) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.48(2) yes
C28 . C30 . 1.60(4) yes
C28 . C31 . 1.46(2) 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 . 1.499(5) yes
C32 . C34 . 1.55(3) yes
C32 . C35 . 1.515(16) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C44 . C45 . 1.39070(14) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.3909(2) yes
C45 . H451 . 0.956 no
C46 . C47 . 1.39065(13) yes
C46 . H461 . 0.946 no
C47 . C42 . 1.39069(14) yes
C47 . H471 . 0.940 no
C42 . C37 . 1.406(9) yes
C37 . C38 . 1.39050(15) yes
C38 . C39 . 1.39074(16) yes
C38 . H381 . 0.938 no
C39 . C40 . 1.3911(2) yes
C39 . H391 . 0.939 no
C40 . C41 . 1.39050(15) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.961 no
C3 . C8 . 1.3912(2) yes
C3 . C4 . 1.3911(2) yes
C8 . C7 . 1.39084(17) yes
C7 . C6 . 1.3910(2) yes
C6 . C5 . 1.3912(2) yes
C6 . H61 . 0.974 no
C5 . C4 . 1.39084(17) yes
C5 . H51 . 0.966 no
C4 . H41 . 0.941 no
C11 . C10 . 1.3906(2) yes
C11 . C21 . 1.3904(2) yes
C10 . C24 . 1.39046(17) yes
C24 . C23 . 1.3904(2) yes
C23 . C22 . 1.3906(2) yes
C23 . H231 . 0.971 no
C22 . C21 . 1.39045(17) yes
C22 . H221 . 0.958 no
C21 . H211 . 0.937 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
C8 . O1 . C10 . 130(2) yes
Ag1 . N1 . C44 . 121.7(5) yes
Ag1 . N1 . C42 . 108.7(5) yes
C44 . N1 . C42 . 120.003(9) yes
Ag1 . N2 . C37 . 120.3(6) yes
Ag1 . N2 . C41 . 118.1(6) yes
C37 . N2 . C41 . 120.021(10) yes
N2 . Ag1 . N1 . 65.5(4) yes
N2 . Ag1 . P1 . 117.4(3) yes
N1 . Ag1 . P1 . 107.9(3) yes
N2 . Ag1 . P2 . 107.8(3) yes
N1 . Ag1 . P2 . 115.0(2) yes
P1 . Ag1 . P2 . 127.1(3) yes
Ag1 . P1 . C13 . 104.9(6) yes
Ag1 . P1 . C17 . 115.1(10) yes
C13 . P1 . C17 . 113.9(6) yes
Ag1 . P1 . C11 . 120.4(4) yes
C13 . P1 . C11 . 99.5(10) yes
C17 . P1 . C11 . 102.4(11) yes
Ag1 . P2 . C28 . 107.2(6) yes
Ag1 . P2 . C32 . 111.4(6) yes
C28 . P2 . C32 . 115.9(9) yes
Ag1 . P2 . C3 . 119.3(5) yes
C28 . P2 . C3 . 94.8(11) yes
C32 . P2 . C3 . 107.6(8) yes
F1 . P3 . F2 . 178.5(11) yes
F1 . P3 . F3 . 89.4(7) yes
F2 . P3 . F3 . 89.4(9) yes
F1 . P3 . F4 . 89.4(6) yes
F2 . P3 . F4 . 89.7(7) yes
F3 . P3 . F4 . 89.1(9) yes
F1 . P3 . F5 . 91.7(9) yes
F2 . P3 . F5 . 89.6(7) yes
F3 . P3 . F5 . 178.0(6) yes
F4 . P3 . F5 . 92.6(8) yes
F1 . P3 . F6 . 91.0(7) yes
F2 . P3 . F6 . 89.8(6) yes
F3 . P3 . F6 . 89.5(7) yes
F4 . P3 . F6 . 178.6(12) yes
F5 . P3 . F6 . 88.8(9) yes
P1 . C13 . C14 . 116.8(11) yes
P1 . C13 . C15 . 105.9(9) yes
C14 . C13 . C15 . 109.0(16) yes
P1 . C13 . C16 . 107.2(15) yes
C14 . C13 . C16 . 105.9(15) yes
C15 . C13 . C16 . 112.3(18) yes
C13 . C14 . H141 . 110.0 no
C13 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.3 no
C13 . C15 . H152 . 110.7 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 108.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 107.8 no
C13 . C16 . H162 . 111.0 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.6 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 106.7(11) yes
P1 . C17 . C19 . 123.4(16) yes
C18 . C17 . C19 . 112.7(14) yes
P1 . C17 . C20 . 103.1(13) yes
C18 . C17 . C20 . 104(2) yes
C19 . C17 . C20 . 104(2) yes
C17 . C18 . H181 . 111.8 no
C17 . C18 . H182 . 103.3 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 113.2 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 113.9 no
C17 . C19 . H192 . 110.7 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 103.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.9 no
C17 . C20 . H202 . 104.8 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 113.6 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C26 . C25 . C27 . 115(3) yes
C26 . C25 . C7 . 112.0(11) yes
C27 . C25 . C7 . 107.0(14) yes
C26 . C25 . C24 . 109.7(11) yes
C27 . C25 . C24 . 108.5(11) yes
C7 . C25 . C24 . 104(2) yes
C25 . C26 . H261 . 112.6 no
C25 . C26 . H262 . 107.9 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 107.9 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 113.1 no
C25 . C27 . H272 . 107.6 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 107.6 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
P2 . C28 . C29 . 105.2(11) yes
P2 . C28 . C30 . 103.4(15) yes
C29 . C28 . C30 . 104.8(20) yes
P2 . C28 . C31 . 118.1(14) yes
C29 . C28 . C31 . 117.7(18) yes
C30 . C28 . C31 . 105.9(18) yes
C28 . C29 . H291 . 111.3 no
C28 . C29 . H292 . 112.8 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 104.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.5 no
C28 . C30 . H302 . 110.0 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 108.9 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 111.1 no
C28 . C31 . H312 . 110.6 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 106.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 105.7(11) yes
P2 . C32 . C34 . 103.6(14) yes
C33 . C32 . C34 . 107.5(15) yes
P2 . C32 . C35 . 121.1(11) yes
C33 . C32 . C35 . 108.2(17) yes
C34 . C32 . C35 . 110.0(13) yes
C32 . C33 . H331 . 110.7 no
C32 . C33 . H332 . 109.6 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 108.0 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.6 no
C32 . C34 . H342 . 108.3 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 110.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 110.3 no
C32 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.1 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
N1 . C44 . C45 . 119.990(9) yes
N1 . C44 . H441 . 119.1 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . C46 . 120.006(9) yes
C44 . C45 . H451 . 118.5 no
C46 . C45 . H451 . 121.5 no
C45 . C46 . C47 . 120.003(9) yes
C45 . C46 . H461 . 118.4 no
C47 . C46 . H461 . 121.6 no
C46 . C47 . C42 . 119.991(9) yes
C46 . C47 . H471 . 118.9 no
C42 . C47 . H471 . 121.1 no
N1 . C42 . C47 . 120.006(9) yes
N1 . C42 . C37 . 115.8(10) yes
C47 . C42 . C37 . 124.0(11) yes
C42 . C37 . N2 . 117.1(11) yes
C42 . C37 . C38 . 122.9(11) yes
N2 . C37 . C38 . 120.004(10) yes
C37 . C38 . C39 . 119.975(10) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 120.022(10) yes
C38 . C39 . H391 . 120.6 no
C40 . C39 . H391 . 119.4 no
C39 . C40 . C41 . 120.004(10) yes
C39 . C40 . H401 . 120.9 no
C41 . C40 . H401 . 119.0 no
N2 . C41 . C40 . 119.975(10) yes
N2 . C41 . H411 . 119.4 no
C40 . C41 . H411 . 120.6 no
P2 . C3 . C8 . 118.6(6) yes
P2 . C3 . C4 . 121.2(6) yes
C8 . C3 . C4 . 120.013(13) yes
C3 . C8 . O1 . 122.8(13) yes
C3 . C8 . C7 . 119.999(13) yes
O1 . C8 . C7 . 117.1(13) yes
C25 . C7 . C8 . 125.4(12) yes
C25 . C7 . C6 . 114.6(12) yes
C8 . C7 . C6 . 119.989(11) yes
C7 . C6 . C5 . 120.012(12) yes
C7 . C6 . H61 . 119.6 no
C5 . C6 . H61 . 120.3 no
C6 . C5 . C4 . 119.999(13) yes
C6 . C5 . H51 . 118.3 no
C4 . C5 . H51 . 121.7 no
C3 . C4 . C5 . 119.988(12) yes
C3 . C4 . H41 . 122.0 no
C5 . C4 . H41 . 118.0 no
P1 . C11 . C10 . 117.7(6) yes
P1 . C11 . C21 . 121.9(6) yes
C10 . C11 . C21 . 120.002(13) yes
C11 . C10 . O1 . 122.2(12) yes
C11 . C10 . C24 . 120.004(13) yes
O1 . C10 . C24 . 117.7(12) yes
C25 . C24 . C10 . 124.5(13) yes
C25 . C24 . C23 . 115.5(13) yes
C10 . C24 . C23 . 119.994(11) yes
C24 . C23 . C22 . 120.002(13) yes
C24 . C23 . H231 . 121.3 no
C22 . C23 . H231 . 118.7 no
C23 . C22 . C21 . 120.003(13) yes
C23 . C22 . H221 . 120.3 no
C21 . C22 . H221 . 119.7 no
C22 . C21 . C11 . 119.995(11) yes
C22 . C21 . H211 . 120.5 no
C11 . C21 . H211 . 119.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C20 . H202 . C16 . 137 0.95 2.54 3.30(2) yes
C20 . H203 . N2 . 165 0.95 2.56 3.49(2) yes
C30 . H302 . N2 . 169 0.95 2.54 3.48(2) yes
C31 . H313 . C4 . 120 0.95 2.44 3.03(2) yes
C33 . H332 . N1 . 154 0.95 2.48 3.36(2) yes
C21 . H211 . C19 . 135 0.94 2.59 3.32(2) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 4 0 x .
-2 2 3 x .
-3 0 3 x .
-4 3 0 x .
5 -3 1 x .
-5 0 5 x .
1 3 0 x .
-5 4 1 x .
-3 1 5 x .
-4 -4 4 x .
2 1 2 x .
-1 3 1 x .
-3 4 0 x .
1 3 1 x .
2 -2 4 x .
-1 -1 6 x .
-6 -1 5 x .
-2 2 4 x .
2 -3 2 x .
-2 4 2 x .
-3 5 5 x .
-5 1 2 x .
3 1 2 x .
4 -5 1 x .
-2 2 1 x .
-3 -3 2 x .
3 -6 3 x .
3 0 4 x .
-1 -2 3 x .
3 1 1 x .
1 -1 6 x .
-1 1 3 x .
1 2 2 x .
-2 -1 4 x .
0 -2 5 x .
-6 -3 7 x .
-1 2 4 x .
0 2 2 x .
0 1 2 x .
-3 -1 4 x .
1 0 1 x .
-2 -3 4 x .
-3 -4 6 x .
-2 -1 3 x .
-1 -3 4 x .
0 1 1 x .
-3 -2 4 x .
-10 -1 12 x .
-3 -7 14 x .
-8 -2 15 x .
7 -1 10 x .
-5 -9 15 x .
-10 -2 16 x .
-7 0 12 x .
0 6 12 x .
-2 -1 2 x .
-4 -5 8 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_SK122re_4
_database_code_depnum_ccdc_archive 'CCDC 1583842'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 23kbar dataset

_audit_creation_date             2017-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_RINTA01_SK122re_4           
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: ...
;
_vrf_PLAT027_SK122re_4           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      13.26 Degree
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT029_SK122re_4           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.404 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT201_SK122re_4           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         43 Report
RESPONSE: Only the heavier atoms (Cu, P, O) were refined anisotropically,
everything else, isotropically.
;
_vrf_PLAT202_SK122re_4           
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          6 Check 
RESPONSE: Only the heavier atoms (Cu, P, O) were refined anisotropically,
everything else, isotropically.
;
#end of refcif 
_cell_length_a                   11.787(8)
_cell_length_b                   14.4808(8)
_cell_length_c                   21.5025(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                90
_cell_volume                     3623(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0043 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2947 0.6374 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C37.50 H45 Cu0.75 F4.50 N1.50 O0.75 P2.25 
# Dc =      1.34 Fooo =   1530.00 Mu =      6.13 M =    731.62
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.58 FOOO =   1808.00 Mu =      8.06 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36


_cell_measurement_reflns_used    3042
_cell_measurement_theta_min      1.6210
_cell_measurement_theta_max      17.7860
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.806

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.23008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_oxdiff_exptl_absorpt_empirical_full_max 3.177
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 12kbar structure'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2300000

_diffrn_reflns_number            15236
_reflns_number_total             2787
_diffrn_reflns_av_R_equivalents  0.136
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2787 
# Theoretical number of reflections is about 14806 


_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         17.674
_diffrn_measured_fraction_theta_max 0.376

_diffrn_reflns_theta_full        13.256
_diffrn_measured_fraction_theta_full 0.404


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -5
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_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         -1.57
_refine_diff_density_max         1.78


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     210
_refine_ls_number_parameters     194
_oxford_refine_ls_R_factor_ref   0.2275
_refine_ls_wR_factor_ref         0.4318
_refine_ls_goodness_of_fit_ref   1.1047
_refine_ls_shift/su_max          0.0001852
_refine_ls_shift/su_mean         0.0000200


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2782
_refine_ls_R_factor_all          0.2275
_refine_ls_wR_factor_all         0.4318

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1690
_refine_ls_R_factor_gt           0.1716
_refine_ls_wR_factor_gt          0.3978

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.146E+04 0.217E+04 0.136E+04 628. 174. 
;

# 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
F1 F -0.314(3) 0.1697(12) 0.4743(9) 0.078(3) 1.0000 Uiso D U . . . .
F2 F -0.103(3) 0.0348(13) 0.4956(10) 0.078(3) 1.0000 Uiso D U . . . .
F3 F -0.214(3) 0.0987(12) 0.5604(8) 0.079(3) 1.0000 Uiso D U . . . .
F4 F -0.211(3) 0.1059(13) 0.4148(8) 0.082(3) 1.0000 Uiso D U . . . .
F5 F -0.126(3) 0.1863(12) 0.4940(9) 0.081(3) 1.0000 Uiso D U . . . .
F6 F -0.283(3) 0.0165(12) 0.4789(9) 0.079(3) 1.0000 Uiso D U . . . .
Cu1 Cu 0.2381(6) 0.40721(18) 0.70706(13) 0.0318 1.0000 Uani . U . . . .
P1 P 0.2527(13) 0.2741(4) 0.6514(3) 0.0308 1.0000 Uani . U . . . .
P2 P 0.2439(14) 0.5595(4) 0.6759(3) 0.0328 1.0000 Uani . U . . . .
O1 O 0.424(3) 0.4234(10) 0.6571(7) 0.0329 1.0000 Uani . U . . . .
P3 P -0.2060(17) 0.1066(5) 0.4941(5) 0.0815 1.0000 Uani D U . . . .
C3 C 0.117(5) 0.5999(15) 0.6230(11) 0.033(2) 1.0000 Uiso . U . . . .
C4 C 0.083(5) 0.7023(14) 0.6218(11) 0.033(2) 1.0000 Uiso . U . . . .
C5 C 0.002(5) 0.5527(15) 0.6485(12) 0.034(2) 1.0000 Uiso . U . . . .
C6 C 0.114(5) 0.5649(15) 0.5569(11) 0.034(2) 1.0000 Uiso . U . . . .
C13 C 0.248(5) 0.1673(14) 0.7010(11) 0.0300(17) 1.0000 Uiso . U . . . .
C14 C 0.118(6) 0.1578(15) 0.7108(11) 0.031(2) 1.0000 Uiso . U . . . .
C15 C 0.291(5) 0.0756(14) 0.6769(11) 0.030(2) 1.0000 Uiso . U . . . .
C16 C 0.313(5) 0.1868(14) 0.7644(10) 0.030(2) 1.0000 Uiso . U . . . .
C17 C 0.147(5) 0.2635(16) 0.5731(12) 0.0325(19) 1.0000 Uiso . U . . . .
C18 C 0.053(6) 0.3048(16) 0.5822(12) 0.033(2) 1.0000 Uiso . U . . . .
C19 C 0.197(5) 0.3295(14) 0.5268(11) 0.033(2) 1.0000 Uiso . U . . . .
C20 C 0.138(5) 0.1685(14) 0.5443(11) 0.033(2) 1.0000 Uiso . U . . . .
C25 C 0.635(5) 0.4412(16) 0.6060(12) 0.0359(17) 1.0000 Uiso D U . . . .
C30 C 0.718(5) 0.4423(16) 0.6701(12) 0.036(2) 1.0000 Uiso D U . . . .
C31 C 0.703(5) 0.4488(16) 0.5535(12) 0.037(2) 1.0000 Uiso D U . . . .
C32 C 0.273(5) 0.6457(16) 0.7430(12) 0.0355(18) 1.0000 Uiso . U . . . .
C33 C 0.310(5) 0.7450(15) 0.7251(12) 0.035(2) 1.0000 Uiso . U . . . .
C34 C 0.390(5) 0.6076(15) 0.7825(12) 0.036(2) 1.0000 Uiso . U . . . .
C35 C 0.185(5) 0.6465(16) 0.7819(12) 0.036(2) 1.0000 Uiso . U . . . .
N1 N 0.356(2) 0.3937(9) 0.7952(5) 0.0322(15) 1.0000 Uiso G U . . . .
C44 C 0.472(2) 0.3969(10) 0.8041(6) 0.0345(19) 1.0000 Uiso G U . . . .
C45 C 0.530(2) 0.4088(11) 0.8619(8) 0.035(2) 1.0000 Uiso G U . . . .
C46 C 0.472(3) 0.4174(10) 0.9107(5) 0.036(2) 1.0000 Uiso G U . . . .
C47 C 0.357(3) 0.4142(10) 0.9017(6) 0.0355(19) 1.0000 Uiso G U . . . .
C42 C 0.299(2) 0.4023(10) 0.8440(8) 0.0344(16) 1.0000 Uiso G U . . . .
N2 N 0.127(2) 0.3882(10) 0.7742(6) 0.0368(16) 1.0000 Uiso G U . . . .
C37 C 0.171(2) 0.4016(10) 0.8352(8) 0.0364(16) 1.0000 Uiso G U . . . .
C38 C 0.099(3) 0.4188(10) 0.8776(5) 0.039(2) 1.0000 Uiso G U . . . .
C39 C -0.017(3) 0.4226(11) 0.8589(7) 0.040(2) 1.0000 Uiso G U . . . .
C40 C -0.061(2) 0.4092(11) 0.7978(9) 0.040(2) 1.0000 Uiso G U . . . .
C41 C 0.011(3) 0.3920(10) 0.7554(5) 0.039(2) 1.0000 Uiso G U . . . .
C11 C 0.396(2) 0.2679(11) 0.6262(8) 0.0341(18) 1.0000 Uiso G U . . . .
C21 C 0.428(2) 0.1930(8) 0.5967(8) 0.035(2) 1.0000 Uiso G U . . . .
C22 C 0.525(2) 0.1950(8) 0.5703(8) 0.036(2) 1.0000 Uiso G U . . . .
C23 C 0.589(2) 0.2719(11) 0.5734(8) 0.036(2) 1.0000 Uiso G U . . . .
C24 C 0.556(2) 0.3468(8) 0.6028(8) 0.0357(17) 1.0000 Uiso G U . . . .
C10 C 0.460(2) 0.3448(8) 0.6292(8) 0.0344(17) 1.0000 Uiso G U . . . .
C7 C 0.370(2) 0.5792(11) 0.6305(8) 0.0354(17) 1.0000 Uiso G U . . . .
C8 C 0.446(2) 0.5101(8) 0.6303(8) 0.0353(17) 1.0000 Uiso G U . . . .
C26 C 0.540(2) 0.5217(9) 0.6028(8) 0.0356(17) 1.0000 Uiso G U . . . .
C27 C 0.558(2) 0.6024(11) 0.5756(8) 0.0357(19) 1.0000 Uiso G U . . . .
C28 C 0.482(2) 0.6715(8) 0.5758(8) 0.036(2) 1.0000 Uiso G U . . . .
C29 C 0.388(2) 0.6599(9) 0.6033(8) 0.0356(19) 1.0000 Uiso G U . . . .
H41 H 0.0151 0.7113 0.5917 0.0377 1.0000 Uiso R . . . . .
H42 H 0.0682 0.7208 0.6622 0.0377 1.0000 Uiso R . . . . .
H43 H 0.1434 0.7383 0.6104 0.0377 1.0000 Uiso R . . . . .
H51 H -0.0654 0.5722 0.6218 0.0373 1.0000 Uiso R . . . . .
H52 H 0.0003 0.5727 0.6904 0.0373 1.0000 Uiso R . . . . .
H53 H 0.0074 0.4872 0.6477 0.0373 1.0000 Uiso R . . . . .
H61 H 0.0473 0.5872 0.5306 0.0379 1.0000 Uiso R . . . . .
H62 H 0.1807 0.5868 0.5418 0.0379 1.0000 Uiso R . . . . .
H63 H 0.1138 0.4993 0.5566 0.0379 1.0000 Uiso R . . . . .
H141 H 0.1078 0.1051 0.7357 0.0380 1.0000 Uiso R . . . . .
H142 H 0.0962 0.2117 0.7312 0.0380 1.0000 Uiso R . . . . .
H143 H 0.0707 0.1519 0.6707 0.0380 1.0000 Uiso R . . . . .
H151 H 0.2856 0.0278 0.7066 0.0372 1.0000 Uiso R . . . . .
H152 H 0.3678 0.0816 0.6701 0.0372 1.0000 Uiso R . . . . .
H153 H 0.2428 0.0609 0.6382 0.0372 1.0000 Uiso R . . . . .
H161 H 0.3144 0.1340 0.7907 0.0366 1.0000 Uiso R . . . . .
H162 H 0.2771 0.2365 0.7823 0.0366 1.0000 Uiso R . . . . .
H163 H 0.3900 0.2037 0.7609 0.0366 1.0000 Uiso R . . . . .
H181 H -0.0032 0.3020 0.5452 0.0392 1.0000 Uiso R . . . . .
H182 H 0.0246 0.2745 0.6158 0.0392 1.0000 Uiso R . . . . .
H183 H 0.0690 0.3676 0.5932 0.0392 1.0000 Uiso R . . . . .
H191 H 0.1502 0.3276 0.4865 0.0387 1.0000 Uiso R . . . . .
H192 H 0.1975 0.3903 0.5433 0.0387 1.0000 Uiso R . . . . .
H193 H 0.2734 0.3120 0.5229 0.0387 1.0000 Uiso R . . . . .
H201 H 0.0855 0.1704 0.5059 0.0386 1.0000 Uiso R . . . . .
H202 H 0.1100 0.1278 0.5729 0.0386 1.0000 Uiso R . . . . .
H203 H 0.2107 0.1473 0.5363 0.0386 1.0000 Uiso R . . . . .
H301 H 0.6768 0.4370 0.7043 0.0404 1.0000 Uiso R . . . . .
H302 H 0.7600 0.4987 0.6735 0.0404 1.0000 Uiso R . . . . .
H303 H 0.7702 0.3920 0.6709 0.0404 1.0000 Uiso R . . . . .
H311 H 0.6551 0.4484 0.5134 0.0404 1.0000 Uiso R . . . . .
H312 H 0.7445 0.5051 0.5588 0.0404 1.0000 Uiso R . . . . .
H313 H 0.7548 0.3984 0.5562 0.0404 1.0000 Uiso R . . . . .
H331 H 0.3228 0.7830 0.7616 0.0385 1.0000 Uiso R . . . . .
H332 H 0.3786 0.7401 0.7076 0.0385 1.0000 Uiso R . . . . .
H333 H 0.2512 0.7718 0.6949 0.0385 1.0000 Uiso R . . . . .
H341 H 0.4142 0.6464 0.8178 0.0392 1.0000 Uiso R . . . . .
H342 H 0.3792 0.5466 0.7967 0.0392 1.0000 Uiso R . . . . .
H343 H 0.4475 0.6071 0.7560 0.0392 1.0000 Uiso R . . . . .
H351 H 0.2027 0.6903 0.8150 0.0391 1.0000 Uiso R . . . . .
H352 H 0.1787 0.5869 0.7993 0.0391 1.0000 Uiso R . . . . .
H353 H 0.1149 0.6627 0.7563 0.0391 1.0000 Uiso R . . . . .
H441 H 0.5142 0.3915 0.7698 0.0400 1.0000 Uiso . . . . . .
H451 H 0.6129 0.4119 0.8693 0.0411 1.0000 Uiso . . . . . .
H461 H 0.5140 0.4263 0.9523 0.0414 1.0000 Uiso . . . . . .
H471 H 0.3170 0.4203 0.9361 0.0414 1.0000 Uiso . . . . . .
H381 H 0.1278 0.4284 0.9203 0.0439 1.0000 Uiso . . . . . .
H391 H -0.0672 0.4352 0.8873 0.0457 1.0000 Uiso . . . . . .
H401 H -0.1399 0.4124 0.7832 0.0452 1.0000 Uiso . . . . . .
H411 H -0.0173 0.3828 0.7126 0.0432 1.0000 Uiso . . . . . .
H211 H 0.3817 0.1385 0.5948 0.0384 1.0000 Uiso . . . . . .
H221 H 0.5449 0.1421 0.5491 0.0395 1.0000 Uiso . . . . . .
H231 H 0.6541 0.2737 0.5541 0.0400 1.0000 Uiso . . . . . .
H271 H 0.6243 0.6108 0.5560 0.0391 1.0000 Uiso . . . . . .
H281 H 0.4950 0.7289 0.5566 0.0394 1.0000 Uiso . . . . . .
H291 H 0.3351 0.7090 0.6036 0.0389 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.19(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
F1 . P3 . 1.57(3) yes
F2 . P3 . 1.60(3) yes
F3 . P3 . 1.45(2) yes
F4 . P3 . 1.70(2) yes
F5 . P3 . 1.49(2) yes
F6 . P3 . 1.59(2) yes
Cu1 . P1 . 2.290(7) yes
Cu1 . P2 . 2.309(6) yes
Cu1 . O1 . 2.60(4) yes
Cu1 . N1 . 2.173(16) yes
Cu1 . N2 . 2.12(2) yes
P1 . C13 . 1.89(3) yes
P1 . C17 . 1.93(4) yes
P1 . C11 . 1.85(3) yes
P2 . C3 . 1.82(4) yes
P2 . C32 . 1.90(2) yes
P2 . C7 . 1.93(3) yes
O1 . C10 . 1.38(3) yes
O1 . C8 . 1.42(2) yes
C3 . C4 . 1.54(3) yes
C3 . C5 . 1.69(8) yes
C3 . C6 . 1.50(4) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C13 . C14 . 1.59(7) yes
C13 . C15 . 1.54(4) yes
C13 . C16 . 1.48(4) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.31(9) yes
C17 . C19 . 1.56(5) yes
C17 . C20 . 1.50(3) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C30 . 1.56(5) yes
C25 . C31 . 1.49(7) yes
C25 . C24 . 1.65(4) yes
C25 . C26 . 1.61(5) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.57(4) yes
C32 . C34 . 1.60(7) yes
C32 . C35 . 1.43(8) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
N1 . C44 . 1.3465(9) yes
N1 . C42 . 1.3435(4) yes
C44 . C45 . 1.3296(3) yes
C44 . H441 . 0.959 no
C45 . C46 . 1.3435(4) yes
C45 . H451 . 0.966 no
C46 . C47 . 1.3466(9) yes
C46 . H461 . 0.957 no
C47 . C42 . 1.3295(3) yes
C47 . H471 . 0.941 no
C42 . C37 . 1.49(4) yes
N2 . C37 . 1.3460(3) yes
N2 . C41 . 1.3615(9) yes
C37 . C38 . 1.3631(5) yes
C38 . C39 . 1.3615(9) yes
C38 . H381 . 0.938 no
C39 . C40 . 1.3460(3) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.3631(5) yes
C40 . H401 . 0.937 no
C41 . H411 . 0.938 no
C11 . C21 . 1.34244(14) yes
C11 . C10 . 1.3401(3) yes
C21 . C22 . 1.3495(7) yes
C21 . H211 . 0.958 no
C22 . C23 . 1.3401(3) yes
C22 . H221 . 0.941 no
C23 . C24 . 1.34243(14) yes
C23 . H231 . 0.933 no
C24 . C10 . 1.3495(7) yes
C7 . C8 . 1.3417(4) yes
C7 . C29 . 1.33907(8) yes
C8 . C26 . 1.3471(7) yes
C26 . C27 . 1.33906(8) yes
C27 . C28 . 1.3417(4) yes
C27 . H271 . 0.952 no
C28 . C29 . 1.3471(7) yes
C28 . H281 . 0.951 no
C29 . H291 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Cu1 . P2 . 130.1(3) yes
P1 . Cu1 . O1 . 73.8(5) yes
P2 . Cu1 . O1 . 74.3(5) yes
P1 . Cu1 . N1 . 106.8(5) yes
P2 . Cu1 . N1 . 107.1(5) yes
O1 . Cu1 . N1 . 84.5(9) yes
P1 . Cu1 . N2 . 110.7(5) yes
P2 . Cu1 . N2 . 111.9(6) yes
O1 . Cu1 . N2 . 161.3(8) yes
N1 . Cu1 . N2 . 76.9(9) yes
Cu1 . P1 . C13 . 112.5(9) yes
Cu1 . P1 . C17 . 115.5(11) yes
C13 . P1 . C17 . 110.8(16) yes
Cu1 . P1 . C11 . 110.0(7) yes
C13 . P1 . C11 . 104(2) yes
C17 . P1 . C11 . 103.3(19) yes
Cu1 . P2 . C3 . 115.4(12) yes
Cu1 . P2 . C32 . 114.8(8) yes
C3 . P2 . C32 . 107.2(17) yes
Cu1 . P2 . C7 . 110.4(7) yes
C3 . P2 . C7 . 104.9(16) yes
C32 . P2 . C7 . 103.0(20) yes
Cu1 . O1 . C10 . 115.9(19) yes
Cu1 . O1 . C8 . 118(2) yes
C10 . O1 . C8 . 118(2) yes
F4 . P3 . F2 . 85.3(13) yes
F4 . P3 . F6 . 82.1(11) yes
F2 . P3 . F6 . 83.0(12) yes
F4 . P3 . F1 . 80.6(12) yes
F2 . P3 . F1 . 165.2(12) yes
F6 . P3 . F1 . 90.6(14) yes
F4 . P3 . F5 . 85.5(12) yes
F2 . P3 . F5 . 91.4(15) yes
F6 . P3 . F5 . 166.8(14) yes
F1 . P3 . F5 . 92.0(11) yes
F4 . P3 . F3 . 172.5(18) yes
F2 . P3 . F3 . 95.8(14) yes
F6 . P3 . F3 . 90.6(13) yes
F1 . P3 . F3 . 97.7(16) yes
F5 . P3 . F3 . 101.9(14) yes
P2 . C3 . C4 . 121(2) yes
P2 . C3 . C5 . 106.6(18) yes
C4 . C3 . C5 . 100(4) yes
P2 . C3 . C6 . 112(3) yes
C4 . C3 . C6 . 110.1(20) yes
C5 . C3 . C6 . 106(3) yes
C3 . C4 . H41 . 109.6 no
C3 . C4 . H42 . 110.0 no
H41 . C4 . H42 . 109.5 no
C3 . C4 . H43 . 108.8 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.0 no
C3 . C5 . H52 . 109.3 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 110.1 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C3 . C6 . H61 . 110.0 no
C3 . C6 . H62 . 108.4 no
H61 . C6 . H62 . 109.5 no
C3 . C6 . H63 . 110.1 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
P1 . C13 . C14 . 105(3) yes
P1 . C13 . C15 . 118(3) yes
C14 . C13 . C15 . 110(3) yes
P1 . C13 . C16 . 108(2) yes
C14 . C13 . C16 . 105(3) yes
C15 . C13 . C16 . 109(3) yes
C13 . C14 . H141 . 110.6 no
C13 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 110.1 no
C13 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 108.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 110.4 no
C13 . C16 . H162 . 108.4 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.6 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 106(2) yes
P1 . C17 . C19 . 105(3) yes
C18 . C17 . C19 . 103(3) yes
P1 . C17 . C20 . 115(2) yes
C18 . C17 . C20 . 118(5) yes
C19 . C17 . C20 . 108(3) yes
C17 . C18 . H181 . 110.6 no
C17 . C18 . H182 . 108.3 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.9 no
C17 . C19 . H192 . 107.9 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 110.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.0 no
C17 . C20 . H202 . 108.2 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 111.2 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C30 . C25 . C31 . 109(5) yes
C30 . C25 . C24 . 108(2) yes
C31 . C25 . C24 . 113(2) yes
C30 . C25 . C26 . 112(2) yes
C31 . C25 . C26 . 112(2) yes
C24 . C25 . C26 . 102(4) yes
C25 . C30 . H301 . 110.8 no
C25 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 108.8 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C25 . C31 . H311 . 112.3 no
C25 . C31 . H312 . 107.6 no
H311 . C31 . H312 . 109.5 no
C25 . C31 . H313 . 108.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 116(2) yes
P2 . C32 . C34 . 102(2) yes
C33 . C32 . C34 . 102(4) yes
P2 . C32 . C35 . 113(3) yes
C33 . C32 . C35 . 113(3) yes
C34 . C32 . C35 . 110(3) yes
C32 . C33 . H331 . 110.1 no
C32 . C33 . H332 . 108.1 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 110.2 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.9 no
C32 . C34 . H342 . 110.0 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 108.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 110.6 no
C32 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 108.1 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
Cu1 . N1 . C44 . 127.9(11) yes
Cu1 . N1 . C42 . 109.9(11) yes
C44 . N1 . C42 . 120.76(2) yes
N1 . C44 . C45 . 119.73(2) yes
N1 . C44 . H441 . 121.8 no
C45 . C44 . H441 . 118.4 no
C44 . C45 . C46 . 119.51(4) yes
C44 . C45 . H451 . 121.1 no
C46 . C45 . H451 . 119.4 no
C45 . C46 . C47 . 120.76(4) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 119.6 no
C46 . C47 . C42 . 119.73(2) yes
C46 . C47 . H471 . 120.3 no
C42 . C47 . H471 . 120.0 no
N1 . C42 . C47 . 119.51(4) yes
N1 . C42 . C37 . 121.9(14) yes
C47 . C42 . C37 . 118.6(14) yes
Cu1 . N2 . C37 . 117.6(11) yes
Cu1 . N2 . C41 . 119.6(11) yes
C37 . N2 . C41 . 119.55(3) yes
C42 . C37 . N2 . 110.4(14) yes
C42 . C37 . C38 . 129.8(14) yes
N2 . C37 . C38 . 119.66(3) yes
C37 . C38 . C39 . 120.79(4) yes
C37 . C38 . H381 . 121.0 no
C39 . C38 . H381 . 118.2 no
C38 . C39 . C40 . 119.55(3) yes
C38 . C39 . H391 . 121.7 no
C40 . C39 . H391 . 118.8 no
C39 . C40 . C41 . 119.66(3) yes
C39 . C40 . H401 . 121.7 no
C41 . C40 . H401 . 118.6 no
C40 . C41 . N2 . 120.79(4) yes
C40 . C41 . H411 . 121.2 no
N2 . C41 . H411 . 118.0 no
P1 . C11 . C21 . 121.2(10) yes
P1 . C11 . C10 . 118.4(10) yes
C21 . C11 . C10 . 119.59(2) yes
C11 . C21 . C22 . 120.29(2) yes
C11 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 121.0 no
C21 . C22 . C23 . 120.117(11) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 119.59(3) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.3 no
C25 . C24 . C23 . 119(2) yes
C25 . C24 . C10 . 120(2) yes
C23 . C24 . C10 . 120.29(2) yes
O1 . C10 . C24 . 120(2) yes
O1 . C10 . C11 . 120(2) yes
C24 . C10 . C11 . 120.117(11) yes
P2 . C7 . C8 . 117.4(10) yes
P2 . C7 . C29 . 122.8(10) yes
C8 . C7 . C29 . 119.67(3) yes
O1 . C8 . C7 . 120(2) yes
O1 . C8 . C26 . 120(2) yes
C7 . C8 . C26 . 120.26(3) yes
C25 . C26 . C8 . 120(2) yes
C25 . C26 . C27 . 119(2) yes
C8 . C26 . C27 . 120.068(19) yes
C26 . C27 . C28 . 119.669(17) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 120.26(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C7 . 120.068(19) yes
C28 . C29 . H291 . 120.0 no
C7 . C29 . H291 . 119.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H152 . C21 . 123 0.95 2.44 3.06(4) yes
C16 . H162 . N1 . 124 0.95 2.46 3.09(4) yes
C33 . H332 . C29 . 123 0.95 2.54 3.16(4) yes
C33 . H333 . C4 . 132 0.95 2.54 3.25(4) yes
C34 . H341 . C21 3_656 147 0.95 2.49 3.33(4) yes
C34 . H341 . C22 3_656 160 0.95 2.50 3.41(4) yes
C34 . H342 . N1 . 160 0.95 2.23 3.14(4) yes
C34 . H342 . C44 . 140 0.95 2.42 3.21(4) yes
C34 . H342 . C42 . 164 0.95 2.57 3.49(4) yes
C44 . H441 . O1 . 122 0.96 2.53 3.14(4) yes
C21 . H211 . C15 . 127 0.96 2.39 3.06(4) 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 10 3 x .
4 10 0 x .
5 16 4 x .
-4 15 1 x .
-4 14 14 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_SK122re_3
_database_code_depnum_ccdc_archive 'CCDC 1583834'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 12kbar dataset

_audit_creation_date             2017-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;

# start Validation Reply Form
_vrf_PLAT027_SK122re_3           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      13.26 Degree
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT029_SK122re_3           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.401 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT088_SK122re_3           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.60 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   11.892(8)
_cell_length_b                   14.6820(8)
_cell_length_c                   21.9164(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.94(2)
_cell_angle_gamma                90
_cell_volume                     3780(2)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0434 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2947 0.6374 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C37.50 H45 Cu0.75 F4.50 N1.50 O0.75 P2.25 
# Dc =      1.29 Fooo =   1530.00 Mu =      5.88 M =    731.62
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.52 FOOO =   1808.00 Mu =      7.72 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36


_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      1.5990
_cell_measurement_theta_max      17.6710
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.772

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.41824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.724
_oxdiff_exptl_absorpt_empirical_full_max 2.011
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 3kbar structure'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1200000
_diffrn_reflns_number            15269
_reflns_number_total             2899
_diffrn_reflns_av_R_equivalents  0.095
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2899 
# Theoretical number of reflections is about 15460 


_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         17.678
_diffrn_measured_fraction_theta_max 0.375

_diffrn_reflns_theta_full        13.259
_diffrn_measured_fraction_theta_full 0.401


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -5
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_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         -0.67
_refine_diff_density_max         0.79


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     552
_refine_ls_number_parameters     439
_oxford_refine_ls_R_factor_ref   0.1145
_refine_ls_wR_factor_ref         0.1294
_refine_ls_goodness_of_fit_ref   1.1536
_refine_ls_shift/su_max          0.0003032
_refine_ls_shift/su_mean         0.0000171


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2899
_refine_ls_R_factor_all          0.1145
_refine_ls_wR_factor_all         0.1294

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2007
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_gt          0.1126

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 251. 315. 102. 
;

# 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 0.2360(2) 0.40656(7) 0.70456(5) 0.0296 1.0000 Uani . U . . . .
P2 P 0.2412(5) 0.55795(14) 0.67447(11) 0.0281 1.0000 Uani . U . . . .
C3 C 0.1146(19) 0.5976(6) 0.6238(4) 0.0317 1.0000 Uani . U . . . .
C4 C 0.082(2) 0.7008(6) 0.6219(5) 0.0500 1.0000 Uani . U . . . .
C5 C 0.009(2) 0.5516(6) 0.6479(5) 0.0424 1.0000 Uani . U . . . .
C6 C 0.112(2) 0.5644(7) 0.5572(4) 0.0496 1.0000 Uani . U . . . .
O1 O 0.4233(12) 0.4234(4) 0.6564(3) 0.0304 1.0000 Uani . U . . . .
P1 P 0.2519(5) 0.27476(14) 0.64969(11) 0.0301 1.0000 Uani . U . . . .
C13 C 0.236(2) 0.1709(7) 0.6990(6) 0.0399 1.0000 Uani . U . . . .
C14 C 0.122(3) 0.1599(8) 0.7078(7) 0.0570 1.0000 Uani . U . . . .
C15 C 0.282(2) 0.0772(5) 0.6743(5) 0.0516 1.0000 Uani . U . . . .
C16 C 0.314(2) 0.1874(6) 0.7615(4) 0.0414 1.0000 Uani . U . . . .
C17 C 0.156(2) 0.2654(7) 0.5735(5) 0.0480 1.0000 Uani . U . . . .
C18 C 0.039(3) 0.3024(7) 0.5829(6) 0.0571 1.0000 Uani . U . . . .
C19 C 0.204(2) 0.3273(7) 0.5279(5) 0.0627 1.0000 Uani . U . . . .
C20 C 0.139(2) 0.1695(6) 0.5436(5) 0.0803 1.0000 Uani . U . . . .
C25 C 0.629(2) 0.4403(6) 0.6058(4) 0.0342 1.0000 Uani D U . . . .
C30 C 0.709(2) 0.4455(6) 0.6693(5) 0.0397 1.0000 Uani D U . . . .
C31 C 0.708(2) 0.4464(7) 0.5574(5) 0.0454 1.0000 Uani D U . . . .
C32 C 0.280(2) 0.6425(6) 0.7399(5) 0.0325 1.0000 Uani . U . . . .
C33 C 0.3100(19) 0.7408(5) 0.7217(5) 0.0414 1.0000 Uani . U . . . .
C34 C 0.387(2) 0.6062(7) 0.7781(5) 0.0448 1.0000 Uani . U . . . .
C35 C 0.184(2) 0.6460(6) 0.7792(5) 0.0434 1.0000 Uani . U . . . .
P3 P -0.2080(6) 0.10447(18) 0.49240(15) 0.0579 1.0000 Uani D U . . . .
F4 F -0.2197(14) 0.1003(5) 0.4179(3) 0.0826 1.0000 Uani D U . . . .
F1 F -0.3140(14) 0.1706(4) 0.4764(3) 0.0906 1.0000 Uani D U . . . .
F3 F -0.2149(15) 0.1059(5) 0.5608(3) 0.1151 1.0000 Uani D U . . . .
F5 F -0.1231(16) 0.1847(5) 0.4924(4) 0.1370 1.0000 Uani D U . . . .
F2 F -0.1118(17) 0.0333(6) 0.5010(4) 0.1001 1.0000 Uani D U . . . .
F6 F -0.2900(15) 0.0171(4) 0.4830(4) 0.1003 1.0000 Uani D U . . . .
N1 N 0.3477(10) 0.3940(4) 0.79131(19) 0.0320 1.0000 Uani G U . . . .
C44 C 0.4631(10) 0.3931(4) 0.7992(3) 0.0449 1.0000 Uani G U . . . .
C45 C 0.5232(9) 0.4023(5) 0.8566(4) 0.0597 1.0000 Uani G U . . . .
C46 C 0.4680(11) 0.4124(5) 0.9061(2) 0.0684 1.0000 Uani G U . . . .
C47 C 0.3526(11) 0.4132(5) 0.8982(2) 0.0651 1.0000 Uani G U . . . .
C42 C 0.2925(9) 0.4041(5) 0.8408(3) 0.0375 1.0000 Uani G U . . . .
N2 N 0.1152(11) 0.3892(4) 0.7695(3) 0.0376 1.0000 Uani G U . . . .
C37 C 0.1662(10) 0.4048(5) 0.8283(3) 0.0383 1.0000 Uani G U . . . .
C38 C 0.1020(13) 0.4224(5) 0.8733(2) 0.0574 1.0000 Uani G U . . . .
C39 C -0.0130(13) 0.4244(5) 0.8596(4) 0.0696 1.0000 Uani G U . . . .
C40 C -0.0640(10) 0.4088(5) 0.8009(5) 0.0608 1.0000 Uani G U . . . .
C41 C 0.0001(11) 0.3913(4) 0.7558(3) 0.0468 1.0000 Uani G U . . . .
C11 C 0.3956(9) 0.2686(4) 0.6242(3) 0.0324 1.0000 Uani G U . . . .
C21 C 0.4311(9) 0.1933(3) 0.5966(3) 0.0410 1.0000 Uani G U . . . .
C22 C 0.5296(10) 0.1953(3) 0.5724(3) 0.0442 1.0000 Uani G U . . . .
C23 C 0.5926(9) 0.2727(4) 0.5757(3) 0.0449 1.0000 Uani G U . . . .
C24 C 0.5571(9) 0.3481(3) 0.6033(3) 0.0323 1.0000 Uani G U . . . .
C10 C 0.4586(9) 0.3460(3) 0.6276(3) 0.0292 1.0000 Uani G U . . . .
C7 C 0.3667(9) 0.5760(4) 0.6294(3) 0.0311 1.0000 Uani G U . . . .
C8 C 0.4435(9) 0.5077(3) 0.6294(3) 0.0280 1.0000 Uani G U . . . .
C26 C 0.5374(9) 0.5200(4) 0.6020(3) 0.0313 1.0000 Uani G U . . . .
C27 C 0.5546(9) 0.6008(4) 0.5746(3) 0.0390 1.0000 Uani G U . . . .
C28 C 0.4778(9) 0.6692(3) 0.5746(3) 0.0375 1.0000 Uani G U . . . .
C29 C 0.3838(9) 0.6568(3) 0.6020(3) 0.0311 1.0000 Uani G U . . . .
H41 H 0.0143 0.7097 0.5936 0.0611 1.0000 Uiso R . . . . .
H42 H 0.0710 0.7200 0.6619 0.0611 1.0000 Uiso R . . . . .
H43 H 0.1421 0.7353 0.6091 0.0611 1.0000 Uiso R . . . . .
H51 H -0.0600 0.5703 0.6229 0.0541 1.0000 Uiso R . . . . .
H52 H 0.0073 0.5697 0.6894 0.0541 1.0000 Uiso R . . . . .
H53 H 0.0153 0.4873 0.6461 0.0541 1.0000 Uiso R . . . . .
H61 H 0.0453 0.5856 0.5318 0.0567 1.0000 Uiso R . . . . .
H62 H 0.1773 0.5881 0.5424 0.0567 1.0000 Uiso R . . . . .
H63 H 0.1142 0.4997 0.5561 0.0567 1.0000 Uiso R . . . . .
H141 H 0.1162 0.1075 0.7326 0.0712 1.0000 Uiso R . . . . .
H142 H 0.0983 0.2121 0.7280 0.0712 1.0000 Uiso R . . . . .
H143 H 0.0752 0.1524 0.6689 0.0712 1.0000 Uiso R . . . . .
H151 H 0.2709 0.0295 0.7021 0.0642 1.0000 Uiso R . . . . .
H152 H 0.3609 0.0827 0.6721 0.0642 1.0000 Uiso R . . . . .
H153 H 0.2416 0.0636 0.6345 0.0642 1.0000 Uiso R . . . . .
H161 H 0.3089 0.1367 0.7879 0.0549 1.0000 Uiso R . . . . .
H162 H 0.2904 0.2409 0.7806 0.0549 1.0000 Uiso R . . . . .
H163 H 0.3898 0.1944 0.7543 0.0549 1.0000 Uiso R . . . . .
H181 H -0.0121 0.2983 0.5450 0.0703 1.0000 Uiso R . . . . .
H182 H 0.0461 0.3643 0.5955 0.0703 1.0000 Uiso R . . . . .
H183 H 0.0098 0.2676 0.6135 0.0703 1.0000 Uiso R . . . . .
H191 H 0.1580 0.3247 0.4885 0.0719 1.0000 Uiso R . . . . .
H192 H 0.2069 0.3881 0.5428 0.0719 1.0000 Uiso R . . . . .
H193 H 0.2792 0.3076 0.5244 0.0719 1.0000 Uiso R . . . . .
H201 H 0.0887 0.1741 0.5056 0.0934 1.0000 Uiso R . . . . .
H202 H 0.1073 0.1299 0.5707 0.0934 1.0000 Uiso R . . . . .
H203 H 0.2101 0.1457 0.5363 0.0934 1.0000 Uiso R . . . . .
H301 H 0.6631 0.4419 0.7013 0.0517 1.0000 Uiso R . . . . .
H302 H 0.7500 0.5011 0.6729 0.0517 1.0000 Uiso R . . . . .
H303 H 0.7602 0.3957 0.6728 0.0517 1.0000 Uiso R . . . . .
H311 H 0.6628 0.4443 0.5178 0.0586 1.0000 Uiso R . . . . .
H312 H 0.7498 0.5019 0.5619 0.0586 1.0000 Uiso R . . . . .
H313 H 0.7600 0.3966 0.5617 0.0586 1.0000 Uiso R . . . . .
H331 H 0.3285 0.7770 0.7578 0.0521 1.0000 Uiso R . . . . .
H332 H 0.2452 0.7657 0.6963 0.0521 1.0000 Uiso R . . . . .
H333 H 0.3726 0.7402 0.6995 0.0521 1.0000 Uiso R . . . . .
H341 H 0.4094 0.6463 0.8118 0.0632 1.0000 Uiso R . . . . .
H342 H 0.3717 0.5476 0.7933 0.0632 1.0000 Uiso R . . . . .
H343 H 0.4459 0.6019 0.7537 0.0632 1.0000 Uiso R . . . . .
H351 H 0.2041 0.6879 0.8121 0.0615 1.0000 Uiso R . . . . .
H352 H 0.1731 0.5873 0.7957 0.0615 1.0000 Uiso R . . . . .
H353 H 0.1153 0.6653 0.7545 0.0615 1.0000 Uiso R . . . . .
H441 H 0.5019 0.3867 0.7644 0.0562 1.0000 Uiso . . . . . .
H451 H 0.6049 0.4026 0.8620 0.0713 1.0000 Uiso . . . . . .
H461 H 0.5117 0.4192 0.9463 0.0873 1.0000 Uiso . . . . . .
H471 H 0.3154 0.4200 0.9331 0.0824 1.0000 Uiso . . . . . .
H381 H 0.1407 0.4329 0.9145 0.0754 1.0000 Uiso . . . . . .
H391 H -0.0552 0.4362 0.8913 0.0891 1.0000 Uiso . . . . . .
H401 H -0.1425 0.4100 0.7913 0.0775 1.0000 Uiso . . . . . .
H411 H -0.0342 0.3806 0.7148 0.0597 1.0000 Uiso . . . . . .
H211 H 0.3873 0.1394 0.5941 0.0502 1.0000 Uiso . . . . . .
H221 H 0.5540 0.1431 0.5524 0.0558 1.0000 Uiso . . . . . .
H231 H 0.6611 0.2747 0.5579 0.0591 1.0000 Uiso . . . . . .
H271 H 0.6198 0.6092 0.5557 0.0497 1.0000 Uiso . . . . . .
H281 H 0.4897 0.7258 0.5560 0.0469 1.0000 Uiso . . . . . .
H291 H 0.3301 0.7050 0.6024 0.0401 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.225(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.322(2) yes
Cu1 . O1 . 2.621(14) yes
Cu1 . P1 . 2.302(3) yes
Cu1 . N1 . 2.152(6) yes
Cu1 . N2 . 2.189(10) yes
P2 . C3 . 1.823(17) yes
P2 . C32 . 1.899(9) yes
P2 . C7 . 1.932(12) yes
C3 . C4 . 1.561(13) yes
C3 . C5 . 1.59(3) yes
C3 . C6 . 1.535(14) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
O1 . C10 . 1.396(9) yes
O1 . C8 . 1.409(8) yes
P1 . C13 . 1.895(12) yes
P1 . C17 . 1.878(14) yes
P1 . C11 . 1.881(12) yes
C13 . C14 . 1.41(4) yes
C13 . C15 . 1.60(2) yes
C13 . C16 . 1.546(18) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.53(4) yes
C17 . C19 . 1.53(3) yes
C17 . C20 . 1.553(12) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C30 . 1.561(17) yes
C25 . C31 . 1.53(3) yes
C25 . C24 . 1.595(16) yes
C25 . C26 . 1.590(19) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.553(14) yes
C32 . C34 . 1.50(3) yes
C32 . C35 . 1.54(4) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
P3 . F4 . 1.618(8) yes
P3 . F1 . 1.586(13) yes
P3 . F3 . 1.514(9) yes
P3 . F5 . 1.552(13) yes
P3 . F2 . 1.540(15) yes
P3 . F6 . 1.605(13) yes
N1 . C44 . 1.3558(9) yes
N1 . C42 . 1.3615(3) yes
C44 . C45 . 1.3538(3) yes
C44 . H441 . 0.955 no
C45 . C46 . 1.3615(3) yes
C45 . H451 . 0.960 no
C46 . C47 . 1.3558(9) yes
C46 . H461 . 0.955 no
C47 . C42 . 1.3538(3) yes
C47 . H471 . 0.945 no
C42 . C37 . 1.485(14) yes
N2 . C37 . 1.3548(3) yes
N2 . C41 . 1.3551(9) yes
C37 . C38 . 1.3626(4) yes
C38 . C39 . 1.3551(9) yes
C38 . H381 . 0.959 no
C39 . C40 . 1.3548(3) yes
C39 . H391 . 0.934 no
C40 . C41 . 1.3626(4) yes
C40 . H401 . 0.925 no
C41 . H411 . 0.941 no
C11 . C21 . 1.35894(14) yes
C11 . C10 . 1.3567(3) yes
C21 . C22 . 1.3601(7) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.3567(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.35892(14) yes
C23 . H231 . 0.956 no
C24 . C10 . 1.3601(7) yes
C7 . C8 . 1.3571(4) yes
C7 . C29 . 1.35848(8) yes
C8 . C26 . 1.3602(7) yes
C26 . C27 . 1.35849(8) yes
C27 . C28 . 1.3571(4) yes
C27 . H271 . 0.942 no
C28 . C29 . 1.3602(7) yes
C28 . H281 . 0.947 no
C29 . H291 . 0.955 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
P2 . Cu1 . O1 . 74.5(2) yes
P2 . Cu1 . P1 . 130.42(13) yes
O1 . Cu1 . P1 . 74.0(2) yes
P2 . Cu1 . N1 . 107.04(19) yes
O1 . Cu1 . N1 . 85.2(4) yes
P1 . Cu1 . N1 . 107.5(2) yes
P2 . Cu1 . N2 . 110.2(2) yes
O1 . Cu1 . N2 . 163.3(3) yes
P1 . Cu1 . N2 . 111.0(2) yes
N1 . Cu1 . N2 . 78.0(4) yes
Cu1 . P2 . C3 . 115.0(4) yes
Cu1 . P2 . C32 . 115.2(3) yes
C3 . P2 . C32 . 109.5(7) yes
Cu1 . P2 . C7 . 109.5(3) yes
C3 . P2 . C7 . 106.0(6) yes
C32 . P2 . C7 . 100.2(8) yes
P2 . C3 . C4 . 120.1(9) yes
P2 . C3 . C5 . 106.5(8) yes
C4 . C3 . C5 . 102.5(16) yes
P2 . C3 . C6 . 111.7(14) yes
C4 . C3 . C6 . 108.4(8) yes
C5 . C3 . C6 . 106.5(12) yes
C3 . C4 . H41 . 109.3 no
C3 . C4 . H42 . 109.6 no
H41 . C4 . H42 . 109.5 no
C3 . C4 . H43 . 109.5 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.8 no
C3 . C5 . H52 . 109.3 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.3 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C3 . C6 . H61 . 110.0 no
C3 . C6 . H62 . 108.2 no
H61 . C6 . H62 . 109.5 no
C3 . C6 . H63 . 110.1 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
Cu1 . O1 . C10 . 116.1(7) yes
Cu1 . O1 . C8 . 117.6(8) yes
C10 . O1 . C8 . 116.2(9) yes
Cu1 . P1 . C13 . 110.8(5) yes
Cu1 . P1 . C17 . 116.0(5) yes
C13 . P1 . C17 . 110.4(7) yes
Cu1 . P1 . C11 . 110.4(3) yes
C13 . P1 . C11 . 107.7(9) yes
C17 . P1 . C11 . 100.9(9) yes
P1 . C13 . C14 . 110.6(15) yes
P1 . C13 . C15 . 115.4(13) yes
C14 . C13 . C15 . 109.4(14) yes
P1 . C13 . C16 . 106.4(10) yes
C14 . C13 . C16 . 110.4(17) yes
C15 . C13 . C16 . 104.3(14) yes
C13 . C14 . H141 . 109.3 no
C13 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.1 no
C13 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.8 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.5 no
C13 . C16 . H162 . 110.2 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 108.7 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 107.1(10) yes
P1 . C17 . C19 . 107.2(14) yes
C18 . C17 . C19 . 108.7(13) yes
P1 . C17 . C20 . 117.4(9) yes
C18 . C17 . C20 . 109(2) yes
C19 . C17 . C20 . 107.4(13) yes
C17 . C18 . H181 . 109.1 no
C17 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 110.1 no
C17 . C19 . H192 . 109.2 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.1 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 108.9 no
C17 . C20 . H202 . 109.1 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 110.4 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C30 . C25 . C31 . 104.9(19) yes
C30 . C25 . C24 . 108.7(8) yes
C31 . C25 . C24 . 114.2(8) yes
C30 . C25 . C26 . 109.1(9) yes
C31 . C25 . C26 . 114.3(8) yes
C24 . C25 . C26 . 105.5(15) yes
C25 . C30 . H301 . 108.5 no
C25 . C30 . H302 . 110.6 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 109.2 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C25 . C31 . H311 . 107.7 no
C25 . C31 . H312 . 110.3 no
H311 . C31 . H312 . 109.5 no
C25 . C31 . H313 . 110.3 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 116.9(7) yes
P2 . C32 . C34 . 106.1(9) yes
C33 . C32 . C34 . 105.6(16) yes
P2 . C32 . C35 . 109.1(14) yes
C33 . C32 . C35 . 109.3(12) yes
C34 . C32 . C35 . 109.6(11) yes
C32 . C33 . H331 . 109.8 no
C32 . C33 . H332 . 108.2 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 110.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.1 no
C32 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 108.9 no
C32 . C35 . H352 . 109.7 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
F4 . P3 . F1 . 81.9(6) yes
F4 . P3 . F3 . 172.0(10) yes
F1 . P3 . F3 . 92.7(7) yes
F4 . P3 . F5 . 89.0(6) yes
F1 . P3 . F5 . 91.7(7) yes
F3 . P3 . F5 . 97.2(6) yes
F4 . P3 . F2 . 92.5(6) yes
F1 . P3 . F2 . 172.9(6) yes
F3 . P3 . F2 . 92.4(6) yes
F5 . P3 . F2 . 92.5(10) yes
F4 . P3 . F6 . 83.4(6) yes
F1 . P3 . F6 . 90.9(8) yes
F3 . P3 . F6 . 90.8(7) yes
F5 . P3 . F6 . 171.5(8) yes
F2 . P3 . F6 . 84.2(7) yes
Cu1 . N1 . C44 . 125.9(5) yes
Cu1 . N1 . C42 . 112.8(5) yes
C44 . N1 . C42 . 120.24(2) yes
N1 . C44 . C45 . 119.67(2) yes
N1 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.09(3) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.3 no
C45 . C46 . C47 . 120.24(4) yes
C45 . C46 . H461 . 119.0 no
C47 . C46 . H461 . 120.8 no
C46 . C47 . C42 . 119.67(2) yes
C46 . C47 . H471 . 119.3 no
C42 . C47 . H471 . 121.0 no
N1 . C42 . C47 . 120.09(4) yes
N1 . C42 . C37 . 116.9(6) yes
C47 . C42 . C37 . 123.0(6) yes
Cu1 . N2 . C37 . 110.9(5) yes
Cu1 . N2 . C41 . 126.5(5) yes
C37 . N2 . C41 . 119.62(3) yes
C42 . C37 . N2 . 117.7(7) yes
C42 . C37 . C38 . 122.1(7) yes
N2 . C37 . C38 . 120.18(3) yes
C37 . C38 . C39 . 120.20(4) yes
C37 . C38 . H381 . 118.2 no
C39 . C38 . H381 . 121.6 no
C38 . C39 . C40 . 119.62(2) yes
C38 . C39 . H391 . 118.7 no
C40 . C39 . H391 . 121.7 no
C39 . C40 . C41 . 120.18(3) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . N2 . 120.20(4) yes
C40 . C41 . H411 . 121.1 no
N2 . C41 . H411 . 118.7 no
P1 . C11 . C21 . 122.1(4) yes
P1 . C11 . C10 . 117.6(4) yes
C21 . C11 . C10 . 119.89(2) yes
C11 . C21 . C22 . 120.13(2) yes
C11 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 119.974(9) yes
C21 . C22 . H221 . 120.3 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 119.89(3) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
C25 . C24 . C23 . 120.3(9) yes
C25 . C24 . C10 . 119.5(9) yes
C23 . C24 . C10 . 120.13(2) yes
O1 . C10 . C24 . 119.7(8) yes
O1 . C10 . C11 . 120.3(8) yes
C24 . C10 . C11 . 119.974(9) yes
P2 . C7 . C8 . 118.1(4) yes
P2 . C7 . C29 . 121.8(4) yes
C8 . C7 . C29 . 119.88(3) yes
O1 . C8 . C7 . 119.4(8) yes
O1 . C8 . C26 . 120.5(8) yes
C7 . C8 . C26 . 120.01(3) yes
C25 . C26 . C8 . 118.6(8) yes
C25 . C26 . C27 . 121.2(8) yes
C8 . C26 . C27 . 120.110(18) yes
C26 . C27 . C28 . 119.881(15) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 120.01(3) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C7 . 120.109(18) yes
C28 . C29 . H291 . 120.1 no
C7 . C29 . H291 . 119.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H152 . C21 . 121 0.95 2.55 3.144(16) yes
C16 . H162 . N1 . 137 0.95 2.35 3.115(16) yes
C33 . H332 . C4 . 135 0.95 2.52 3.257(16) yes
C33 . H333 . C29 . 127 0.95 2.48 3.144(16) yes
C34 . H342 . N1 . 157 0.95 2.27 3.171(16) yes
C34 . H342 . C44 . 137 0.95 2.51 3.271(16) yes
C34 . H342 . C42 . 168 0.95 2.59 3.527(16) yes
C44 . H441 . O1 . 126 0.96 2.46 3.122(16) yes
C21 . H211 . C15 . 127 0.94 2.48 3.144(16) yes


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

data_SK170_4
_database_code_depnum_ccdc_archive 'CCDC 1583843'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 25kbar dataset

_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK170_3_ in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_PLAT029_SK170_4             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.332 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT201_SK170_4             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         44 Report
RESPONSE: Only the heavier atoms (Ag, P, F, N) were refined anisotropically,
everything else isotropically.
;
_vrf_PLAT911_SK170_4             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 		3520 Report 
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   11.7672(15)
_cell_length_b                   12.0577(15)
_cell_length_c                   14.1541(12)
_cell_angle_alpha                103.490(11)
_cell_angle_beta                 108.215(10)
_cell_angle_gamma                104.502(11)
_cell_volume                     1737.6(4)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0434 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -9.4254 3.6192 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C50 H60 Ag1 F6 N2 O1 P3 
# Dc =      1.95 Fooo =   1056.00 Mu =      8.04 M =   1019.82
# Found Formula = C41 H56 Ag1 F6 N2 O1 P3 
# Dc =      1.73 FOOO =    940.00 Mu =      7.92 M =    907.68

_chemical_formula_sum            'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Ag1 F6 N2 O1 P3'
_chemical_formula_weight         907.68


_cell_measurement_reflns_used    1833
_cell_measurement_theta_min      1.9420
_cell_measurement_theta_max      17.6390
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.792

# Sheldrick geometric approximatio 0.94 0.95 
_exptl_absorpt_correction_T_min  0.41289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form 25kbar structure)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4000000
_diffrn_reflns_number            7233
_reflns_number_total             2360
_diffrn_reflns_av_R_equivalents  0.089
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2360 
# Theoretical number of reflections is about 14212 


_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         17.678
_diffrn_measured_fraction_theta_max 0.332

_diffrn_reflns_theta_full        17.678
_diffrn_measured_fraction_theta_full 0.332


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

_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         -1.02
_refine_diff_density_max         1.26


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     238
_refine_ls_number_parameters     219
_oxford_refine_ls_R_factor_ref   0.1922
_refine_ls_wR_factor_ref         0.2380
_refine_ls_goodness_of_fit_ref   0.9858
_refine_ls_shift/su_max          0.0055806
_refine_ls_shift/su_mean         0.0003695


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2295
_refine_ls_R_factor_all          0.1922
_refine_ls_wR_factor_all         0.2380

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1537
_refine_ls_R_factor_gt           0.1470
_refine_ls_wR_factor_gt          0.2236

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 216. 197. 87.4 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N2 N 0.6827(15) 0.2167(16) 0.3188(10) 0.0386(18) 1.0000 Uiso G U . . . .
N1 N 0.8362(13) 0.3407(18) 0.2347(10) 0.0402(17) 1.0000 Uiso G U . . . .
Ag1 Ag 0.6362(3) 0.3771(4) 0.26349(17) 0.0320 1.0000 Uani . U . . . .
P1 P 0.7110(7) 0.5771(10) 0.4018(4) 0.0293 1.0000 Uani . U . . . .
P2 P 0.4357(7) 0.2867(9) 0.1027(4) 0.0270 1.0000 Uani . U . . . .
P3 P 0.0751(8) -0.0596(10) 0.2556(4) 0.0559 1.0000 Uani D U . . . .
F1 F 0.2256(8) -0.0142(11) 0.2943(7) 0.0542 1.0000 Uani D U . . . .
F2 F -0.0765(8) -0.0981(12) 0.2157(7) 0.0778 1.0000 Uani D U . . . .
F3 F 0.0772(11) 0.0633(10) 0.2251(9) 0.0686 1.0000 Uani D U . . . .
F4 F 0.0891(10) 0.0136(12) 0.3705(6) 0.0906 1.0000 Uani D U . . . .
F5 F 0.0713(11) -0.1760(11) 0.2845(8) 0.0814 1.0000 Uani D U . . . .
F6 F 0.0602(10) -0.1259(11) 0.1395(5) 0.0554 1.0000 Uani D U . . . .
C13 C 0.827(2) 0.683(3) 0.3675(15) 0.0316(17) 1.0000 Uiso D U . . . .
C14 C 0.869(3) 0.817(3) 0.4241(15) 0.033(2) 1.0000 Uiso D U . . . .
C15 C 0.763(3) 0.655(4) 0.2520(14) 0.032(2) 1.0000 Uiso . U . . . .
C16 C 0.949(3) 0.647(4) 0.3958(16) 0.033(2) 1.0000 Uiso . U . . . .
C17 C 0.773(3) 0.570(4) 0.5370(15) 0.0265(17) 1.0000 Uiso . U . . . .
C18 C 0.658(2) 0.512(3) 0.5597(14) 0.028(2) 1.0000 Uiso . U . . . .
C19 C 0.866(2) 0.675(3) 0.6280(13) 0.027(2) 1.0000 Uiso . U . . . .
C20 C 0.847(3) 0.485(4) 0.5328(15) 0.027(2) 1.0000 Uiso . U . . . .
C25 C 0.291(3) 0.661(4) 0.2205(15) 0.0275(15) 1.0000 Uiso . U . . . .
C26 C 0.289(3) 0.764(3) 0.1772(15) 0.029(2) 1.0000 Uiso . U . . . .
C27 C 0.177(2) 0.631(3) 0.2561(14) 0.027(2) 1.0000 Uiso . U . . . .
C28 C 0.318(3) 0.176(4) 0.1305(14) 0.0279(16) 1.0000 Uiso . U . . . .
C29 C 0.337(2) 0.231(3) 0.2392(13) 0.028(2) 1.0000 Uiso . U . . . .
C30 C 0.378(3) 0.063(4) 0.1286(15) 0.028(2) 1.0000 Uiso . U . . . .
C31 C 0.192(2) 0.111(3) 0.0552(14) 0.029(2) 1.0000 Uiso . U . . . .
C32 C 0.462(2) 0.228(2) -0.0199(15) 0.0273(17) 1.0000 Uiso D U . . . .
C33 C 0.572(2) 0.185(3) 0.0155(15) 0.028(2) 1.0000 Uiso D U . . . .
C34 C 0.512(3) 0.349(3) -0.0452(14) 0.028(2) 1.0000 Uiso . U . . . .
C35 C 0.362(3) 0.132(3) -0.1183(14) 0.028(2) 1.0000 Uiso . U . . . .
O1 O 0.4545(17) 0.524(2) 0.2434(10) 0.0282(16) 1.0000 Uiso . U . . . .
C44 C 0.8917(15) 0.3922(16) 0.1744(12) 0.0394(19) 1.0000 Uiso G U . . . .
C45 C 0.9359(15) 0.3248(19) 0.1097(10) 0.039(2) 1.0000 Uiso G U . . . .
C46 C 0.9247(15) 0.2059(18) 0.1053(11) 0.039(2) 1.0000 Uiso G U . . . .
C47 C 0.8692(16) 0.1544(16) 0.1656(12) 0.040(2) 1.0000 Uiso G U . . . .
C42 C 0.8250(14) 0.2218(18) 0.2303(10) 0.0402(18) 1.0000 Uiso G U . . . .
C37 C 0.7768(15) 0.1774(17) 0.2983(9) 0.0402(18) 1.0000 Uiso G U . . . .
C38 C 0.8229(15) 0.1016(18) 0.3481(12) 0.041(2) 1.0000 Uiso G U . . . .
C39 C 0.7749(16) 0.0652(17) 0.4184(11) 0.042(2) 1.0000 Uiso G U . . . .
C40 C 0.6808(15) 0.1045(18) 0.4390(9) 0.042(2) 1.0000 Uiso G U . . . .
C41 C 0.6347(14) 0.1803(18) 0.3892(11) 0.040(2) 1.0000 Uiso G U . . . .
C3 C 0.3331(15) 0.3747(17) 0.0726(11) 0.0285(15) 1.0000 Uiso G U . . . .
C8 C 0.3561(14) 0.4802(17) 0.1523(7) 0.0276(15) 1.0000 Uiso G U . . . .
C7 C 0.2749(16) 0.5464(15) 0.1365(9) 0.0273(15) 1.0000 Uiso G U . . . .
C6 C 0.1705(15) 0.5071(17) 0.0409(11) 0.0278(18) 1.0000 Uiso G U . . . .
C5 C 0.1475(14) 0.4015(17) -0.0388(7) 0.0282(19) 1.0000 Uiso G U . . . .
C4 C 0.2287(17) 0.3353(15) -0.0230(9) 0.0283(18) 1.0000 Uiso G U . . . .
C11 C 0.6071(15) 0.6573(17) 0.4080(11) 0.0297(15) 1.0000 Uiso G U . . . .
C10 C 0.4951(16) 0.6218(16) 0.3190(8) 0.0277(15) 1.0000 Uiso G U . . . .
C24 C 0.4193(13) 0.6940(17) 0.3127(8) 0.0276(15) 1.0000 Uiso G U . . . .
C23 C 0.4556(15) 0.8016(17) 0.3953(11) 0.0281(18) 1.0000 Uiso G U . . . .
C22 C 0.5676(16) 0.8371(16) 0.4842(8) 0.0285(18) 1.0000 Uiso G U . . . .
C21 C 0.6434(14) 0.7649(18) 0.4905(8) 0.0290(18) 1.0000 Uiso G U . . . .
H141 H 0.9266 0.8599 0.3990 0.0409 1.0000 Uiso R . . . . .
H142 H 0.9112 0.8358 0.4981 0.0409 1.0000 Uiso R . . . . .
H143 H 0.7967 0.8416 0.4102 0.0409 1.0000 Uiso R . . . . .
H151 H 0.8169 0.7076 0.2304 0.0395 1.0000 Uiso R . . . . .
H152 H 0.6840 0.6688 0.2365 0.0395 1.0000 Uiso R . . . . .
H153 H 0.7481 0.5730 0.2153 0.0395 1.0000 Uiso R . . . . .
H161 H 1.0116 0.6979 0.3807 0.0393 1.0000 Uiso R . . . . .
H162 H 0.9815 0.6568 0.4689 0.0393 1.0000 Uiso R . . . . .
H163 H 0.9274 0.5645 0.3550 0.0393 1.0000 Uiso R . . . . .
H181 H 0.6864 0.5065 0.6287 0.0333 1.0000 Uiso R . . . . .
H182 H 0.6034 0.5578 0.5543 0.0333 1.0000 Uiso R . . . . .
H183 H 0.6134 0.4320 0.5090 0.0333 1.0000 Uiso R . . . . .
H191 H 0.8855 0.6529 0.6897 0.0329 1.0000 Uiso R . . . . .
H192 H 0.9415 0.7036 0.6164 0.0329 1.0000 Uiso R . . . . .
H193 H 0.8306 0.7377 0.6370 0.0329 1.0000 Uiso R . . . . .
H201 H 0.8814 0.4786 0.6006 0.0331 1.0000 Uiso R . . . . .
H202 H 0.9141 0.5156 0.5117 0.0331 1.0000 Uiso R . . . . .
H203 H 0.7907 0.4077 0.4830 0.0331 1.0000 Uiso R . . . . .
H261 H 0.3589 0.7826 0.1561 0.0320 1.0000 Uiso R . . . . .
H262 H 0.2969 0.8334 0.2301 0.0320 1.0000 Uiso R . . . . .
H263 H 0.2113 0.7397 0.1178 0.0320 1.0000 Uiso R . . . . .
H271 H 0.1781 0.5661 0.2835 0.0305 1.0000 Uiso R . . . . .
H272 H 0.1839 0.7002 0.3092 0.0305 1.0000 Uiso R . . . . .
H273 H 0.0983 0.6065 0.1970 0.0305 1.0000 Uiso R . . . . .
H291 H 0.2804 0.1779 0.2582 0.0334 1.0000 Uiso R . . . . .
H292 H 0.4228 0.2460 0.2836 0.0334 1.0000 Uiso R . . . . .
H293 H 0.3217 0.3055 0.2474 0.0334 1.0000 Uiso R . . . . .
H301 H 0.3251 -0.0006 0.1419 0.0330 1.0000 Uiso R . . . . .
H302 H 0.4614 0.0939 0.1820 0.0330 1.0000 Uiso R . . . . .
H303 H 0.3804 0.0316 0.0616 0.0330 1.0000 Uiso R . . . . .
H311 H 0.1459 0.0580 0.0816 0.0343 1.0000 Uiso R . . . . .
H312 H 0.1925 0.0649 -0.0087 0.0343 1.0000 Uiso R . . . . .
H313 H 0.1510 0.1681 0.0419 0.0343 1.0000 Uiso R . . . . .
H331 H 0.5927 0.1528 -0.0423 0.0347 1.0000 Uiso R . . . . .
H332 H 0.6432 0.2519 0.0678 0.0347 1.0000 Uiso R . . . . .
H333 H 0.5501 0.1231 0.0449 0.0347 1.0000 Uiso R . . . . .
H341 H 0.5294 0.3316 -0.1071 0.0339 1.0000 Uiso R . . . . .
H342 H 0.5873 0.4036 0.0133 0.0339 1.0000 Uiso R . . . . .
H343 H 0.4475 0.3844 -0.0551 0.0339 1.0000 Uiso R . . . . .
H351 H 0.3957 0.1151 -0.1708 0.0342 1.0000 Uiso R . . . . .
H352 H 0.2944 0.1610 -0.1428 0.0342 1.0000 Uiso R . . . . .
H353 H 0.3309 0.0596 -0.1042 0.0342 1.0000 Uiso R . . . . .
H471 H 0.8580 0.0721 0.1604 0.0475 1.0000 Uiso . . . . . .
H461 H 0.9528 0.1589 0.0596 0.0471 1.0000 Uiso . . . . . .
H451 H 0.9755 0.3601 0.0693 0.0467 1.0000 Uiso . . . . . .
H441 H 0.9033 0.4746 0.1797 0.0471 1.0000 Uiso . . . . . .
H381 H 0.8894 0.0776 0.3351 0.0495 1.0000 Uiso . . . . . .
H391 H 0.8093 0.0165 0.4539 0.0503 1.0000 Uiso . . . . . .
H401 H 0.6493 0.0807 0.4872 0.0503 1.0000 Uiso . . . . . .
H411 H 0.5694 0.2060 0.4017 0.0480 1.0000 Uiso . . . . . .
H231 H 0.4036 0.8493 0.3924 0.0310 1.0000 Uiso . . . . . .
H221 H 0.5926 0.9096 0.5417 0.0316 1.0000 Uiso . . . . . .
H211 H 0.7214 0.7893 0.5518 0.0324 1.0000 Uiso . . . . . .
H61 H 0.1171 0.5513 0.0321 0.0310 1.0000 Uiso . . . . . .
H51 H 0.0768 0.3734 -0.1025 0.0313 1.0000 Uiso . . . . . .
H41 H 0.2131 0.2613 -0.0768 0.0314 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.959(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 . Ag1 . 2.37(2) yes
N2 . C37 . 1.39108(17) yes
N2 . C41 . 1.39070(13) yes
N1 . Ag1 . 2.633(18) yes
N1 . C44 . 1.39058(14) yes
N1 . C42 . 1.39094(18) yes
Ag1 . P1 . 2.466(11) yes
Ag1 . P2 . 2.476(7) yes
P1 . C13 . 1.89(2) yes
P1 . C17 . 1.85(3) yes
P1 . C11 . 1.75(3) yes
P2 . C28 . 1.88(2) yes
P2 . C32 . 1.87(2) yes
P2 . C3 . 1.82(2) yes
P3 . F1 . 1.583(12) yes
P3 . F2 . 1.597(13) yes
P3 . F3 . 1.634(17) yes
P3 . F4 . 1.594(11) yes
P3 . F5 . 1.545(17) yes
P3 . F6 . 1.582(10) yes
C13 . C14 . 1.500(5) yes
C13 . C15 . 1.48(3) yes
C13 . C16 . 1.56(6) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.52(3) yes
C17 . C19 . 1.46(3) yes
C17 . C20 . 1.50(7) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C26 . 1.51(6) yes
C25 . C27 . 1.57(3) yes
C25 . C7 . 1.52(4) yes
C25 . C24 . 1.54(3) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.45(3) yes
C28 . C30 . 1.68(6) yes
C28 . C31 . 1.41(3) 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 . 1.500(5) yes
C32 . C34 . 1.59(4) yes
C32 . C35 . 1.49(2) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O1 . C8 . 1.313(18) yes
O1 . C10 . 1.25(2) yes
C44 . C45 . 1.39038(16) yes
C44 . H441 . 0.951 no
C45 . C46 . 1.39094(18) yes
C45 . H451 . 0.952 no
C46 . C47 . 1.39057(14) yes
C46 . H461 . 0.952 no
C47 . C42 . 1.39036(16) yes
C47 . H471 . 0.950 no
C42 . C37 . 1.401(13) yes
C37 . C38 . 1.39123(17) yes
C38 . C39 . 1.39070(13) yes
C38 . H381 . 0.954 no
C39 . C40 . 1.39109(17) yes
C39 . H391 . 0.942 no
C40 . C41 . 1.39123(17) yes
C40 . H401 . 0.939 no
C41 . H411 . 0.947 no
C3 . C8 . 1.3903(2) yes
C3 . C4 . 1.3904(3) yes
C8 . C7 . 1.39048(17) yes
C7 . C6 . 1.3904(3) yes
C6 . C5 . 1.3903(2) yes
C6 . H61 . 0.920 no
C5 . C4 . 1.39048(17) yes
C5 . H51 . 0.930 no
C4 . H41 . 0.961 no
C11 . C10 . 1.3907(3) yes
C11 . C21 . 1.3910(3) yes
C10 . C24 . 1.39094(16) yes
C24 . C23 . 1.3910(3) yes
C23 . C22 . 1.3907(3) yes
C23 . H231 . 0.937 no
C22 . C21 . 1.39096(16) yes
C22 . H221 . 0.951 no
C21 . H211 . 0.963 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
Ag1 . N2 . C37 . 119.7(8) yes
Ag1 . N2 . C41 . 119.1(8) yes
C37 . N2 . C41 . 119.983(9) yes
Ag1 . N1 . C44 . 123.1(8) yes
Ag1 . N1 . C42 . 106.8(8) yes
C44 . N1 . C42 . 120.018(9) yes
N2 . Ag1 . N1 . 67.3(6) yes
N2 . Ag1 . P1 . 117.1(4) yes
N1 . Ag1 . P1 . 108.0(4) yes
N2 . Ag1 . P2 . 108.1(4) yes
N1 . Ag1 . P2 . 114.7(4) yes
P1 . Ag1 . P2 . 126.7(5) yes
Ag1 . P1 . C13 . 105.2(8) yes
Ag1 . P1 . C17 . 112.6(14) yes
C13 . P1 . C17 . 116.0(10) yes
Ag1 . P1 . C11 . 120.5(5) yes
C13 . P1 . C11 . 99.7(14) yes
C17 . P1 . C11 . 102.9(16) yes
Ag1 . P2 . C28 . 106.9(8) yes
Ag1 . P2 . C32 . 112.6(9) yes
C28 . P2 . C32 . 116.8(13) yes
Ag1 . P2 . C3 . 119.9(7) yes
C28 . P2 . C3 . 93.7(17) yes
C32 . P2 . C3 . 106.0(11) yes
F1 . P3 . F2 . 176.7(13) yes
F1 . P3 . F3 . 88.7(4) yes
F2 . P3 . F3 . 88.0(10) yes
F1 . P3 . F4 . 89.9(4) yes
F2 . P3 . F4 . 89.5(7) yes
F3 . P3 . F4 . 88.2(9) yes
F1 . P3 . F5 . 92.0(10) yes
F2 . P3 . F5 . 91.2(4) yes
F3 . P3 . F5 . 179.2(10) yes
F4 . P3 . F5 . 91.5(5) yes
F1 . P3 . F6 . 90.4(7) yes
F2 . P3 . F6 . 89.9(5) yes
F3 . P3 . F6 . 88.6(5) yes
F4 . P3 . F6 . 176.7(13) yes
F5 . P3 . F6 . 91.8(9) yes
P1 . C13 . C14 . 118.0(16) yes
P1 . C13 . C15 . 105.0(13) yes
C14 . C13 . C15 . 110(3) yes
P1 . C13 . C16 . 105(2) yes
C14 . C13 . C16 . 107(2) yes
C15 . C13 . C16 . 112(3) yes
C13 . C14 . H141 . 109.3 no
C13 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 108.7 no
C13 . C15 . H152 . 109.7 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.9 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.3 no
C13 . C16 . H162 . 109.6 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 107.5(18) yes
P1 . C17 . C19 . 123(2) yes
C18 . C17 . C19 . 111(2) yes
P1 . C17 . C20 . 105.7(19) yes
C18 . C17 . C20 . 108(3) yes
C19 . C17 . C20 . 101(3) yes
C17 . C18 . H181 . 110.0 no
C17 . C18 . H182 . 110.4 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 108.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.8 no
C17 . C19 . H192 . 109.6 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 108.9 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.5 no
C17 . C20 . H202 . 110.1 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 108.7 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C26 . C25 . C27 . 109(4) yes
C26 . C25 . C7 . 111.0(17) yes
C27 . C25 . C7 . 108.0(19) yes
C26 . C25 . C24 . 110.8(17) yes
C27 . C25 . C24 . 111.3(15) yes
C7 . C25 . C24 . 107(3) yes
C25 . C26 . H261 . 109.3 no
C25 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 108.7 no
C25 . C27 . H272 . 110.2 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 109.4 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
P2 . C28 . C29 . 106.4(17) yes
P2 . C28 . C30 . 101(2) yes
C29 . C28 . C30 . 106(3) yes
P2 . C28 . C31 . 121.1(20) yes
C29 . C28 . C31 . 118(3) yes
C30 . C28 . C31 . 101(3) yes
C28 . C29 . H291 . 110.2 no
C28 . C29 . H292 . 108.9 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.6 no
C28 . C30 . H302 . 108.9 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 109.9 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 109.9 no
C28 . C31 . H312 . 109.8 no
H311 . C31 . H312 . 109.5 no
C28 . C31 . H313 . 108.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 104.4(16) yes
P2 . C32 . C34 . 102.7(20) yes
C33 . C32 . C34 . 108(2) yes
P2 . C32 . C35 . 123.8(16) yes
C33 . C32 . C35 . 108(3) yes
C34 . C32 . C35 . 109.3(19) yes
C32 . C33 . H331 . 110.6 no
C32 . C33 . H332 . 108.0 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.9 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 111.4 no
C32 . C34 . H342 . 108.7 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 108.2 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 110.3 no
C32 . C35 . H352 . 107.8 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 110.3 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C8 . O1 . C10 . 131(3) yes
N1 . C44 . C45 . 119.978(9) yes
N1 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 119.6 no
C44 . C45 . C46 . 120.003(9) yes
C44 . C45 . H451 . 120.3 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C47 . 120.018(10) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C42 . 119.979(9) yes
C46 . C47 . H471 . 120.1 no
C42 . C47 . H471 . 119.8 no
N1 . C42 . C47 . 120.004(10) yes
N1 . C42 . C37 . 117.6(15) yes
C47 . C42 . C37 . 122.2(16) yes
C42 . C37 . N2 . 117.0(16) yes
C42 . C37 . C38 . 122.9(16) yes
N2 . C37 . C38 . 120.023(9) yes
C37 . C38 . C39 . 119.993(9) yes
C37 . C38 . H381 . 119.1 no
C39 . C38 . H381 . 120.9 no
C38 . C39 . C40 . 119.984(9) yes
C38 . C39 . H391 . 119.2 no
C40 . C39 . H391 . 120.7 no
C39 . C40 . C41 . 120.022(9) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 120.1 no
C40 . C41 . N2 . 119.994(9) yes
C40 . C41 . H411 . 120.4 no
N2 . C41 . H411 . 119.6 no
P2 . C3 . C8 . 117.4(9) yes
P2 . C3 . C4 . 122.4(9) yes
C8 . C3 . C4 . 119.992(14) yes
C3 . C8 . O1 . 123.3(20) yes
C3 . C8 . C7 . 120.002(14) yes
O1 . C8 . C7 . 116.7(20) yes
C25 . C7 . C8 . 123.6(18) yes
C25 . C7 . C6 . 116.4(18) yes
C8 . C7 . C6 . 120.006(12) yes
C7 . C6 . C5 . 119.991(14) yes
C7 . C6 . H61 . 118.9 no
C5 . C6 . H61 . 121.1 no
C6 . C5 . C4 . 120.002(14) yes
C6 . C5 . H51 . 120.7 no
C4 . C5 . H51 . 119.3 no
C5 . C4 . C3 . 120.006(12) yes
C5 . C4 . H41 . 121.0 no
C3 . C4 . H41 . 119.0 no
P1 . C11 . C10 . 117.5(9) yes
P1 . C11 . C21 . 121.6(9) yes
C10 . C11 . C21 . 119.994(14) yes
C11 . C10 . O1 . 123.4(19) yes
C11 . C10 . C24 . 119.994(14) yes
O1 . C10 . C24 . 116.5(19) yes
C25 . C24 . C10 . 124(2) yes
C25 . C24 . C23 . 116(2) yes
C10 . C24 . C23 . 120.011(12) yes
C24 . C23 . C22 . 119.996(14) yes
C24 . C23 . H231 . 120.4 no
C22 . C23 . H231 . 119.6 no
C23 . C22 . C21 . 119.993(14) yes
C23 . C22 . H221 . 120.8 no
C21 . C22 . H221 . 119.2 no
C22 . C21 . C11 . 120.012(12) yes
C22 . C21 . H211 . 120.3 no
C11 . C21 . H211 . 119.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 . H163 . N1 . 172 0.95 2.57 3.51(3) yes
C20 . H202 . C16 . 135 0.95 2.58 3.32(3) yes
C20 . H203 . N2 . 162 0.95 2.55 3.47(3) yes
C30 . H302 . N2 . 168 0.95 2.51 3.45(3) yes
C31 . H313 . C4 . 125 0.95 2.49 3.14(3) yes
C33 . H332 . N1 . 151 0.95 2.48 3.34(3) yes
C21 . H211 . C19 . 134 0.96 2.58 3.32(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
-2 4 0 x .
-2 2 3 x .
-3 0 3 x .
-4 3 0 x .
5 -3 1 x .
-5 0 5 x .
1 3 0 x .
-5 4 1 x .
-3 1 5 x .
-4 -4 4 x .
2 1 2 x .
-1 3 1 x .
-3 4 0 x .
1 3 1 x .
2 -2 4 x .
-1 -1 6 x .
-6 -1 5 x .
-2 2 4 x .
2 -3 2 x .
-2 4 2 x .
-3 5 5 x .
-5 1 2 x .
3 1 2 x .
4 -5 1 x .
-2 2 1 x .
-3 -3 2 x .
3 -6 3 x .
3 0 4 x .
-1 -2 3 x .
3 1 1 x .
1 -1 6 x .
-1 1 3 x .
1 2 2 x .
-2 -1 4 x .
0 -2 5 x .
-6 -3 7 x .
-1 2 4 x .
0 2 2 x .
0 1 2 x .
-3 -1 4 x .
1 0 1 x .
-2 -3 4 x .
-3 -4 6 x .
-2 -1 3 x .
-1 -3 4 x .
0 1 1 x .
-3 -2 4 x .
2 1 0 x .
-8 -1 15 x .
-9 -1 15 x .
-11 -2 9 x .
-9 0 14 x .
-4 -8 14 x .
-10 -2 11 x .
1 5 10 x .
-7 -2 17 x .
8 0 5 x .
-3 -7 14 x .
-4 -5 8 x .
-6 0 13 x .
-9 -2 4 x .
8 1 1 x .
-2 4 11 x .
-6 -10 11 x .
9 0 7 x .
-12 -1 14 x .
-1 -6 14 x .
3 -4 13 x .
-2 -6 13 x .
0 -5 12 x .
-6 -10 1 x .
6 10 0 x .
-6 1 12 x .
1 1 10 x .
1 1 2 x .
2 2 2 x .
-3 -7 8 x .
-2 -2 4 x .
-4 -3 6 x .
-4 -2 5 x .
-5 -5 8 x .
-11 -1 1 x .
-1 -5 12 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_SK122re_5
_database_code_depnum_ccdc_archive 'CCDC 1583844'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 33kbar dataset

_audit_creation_date             2017-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_REFNR01_SK122re_5           
;
PROBLEM: Ratio of reflections to parameters is < 10 for a
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT027_SK122re_5           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      13.26 Degree
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT029_SK122re_5           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.406 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT201_SK122re_5           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         82 Report
RESPONSE: Only the heavier atoms (Cu, P, O, F) were refined anisotropically,
everything else isotropically.
;
_vrf_PLAT026_SK122re_5           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         42 %     
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT088_SK122re_5           
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.42 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 
_cell_length_a                   23.191(18)
_cell_length_b                   14.3350(9)
_cell_length_c                   21.247(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                90
_cell_volume                     6968(5)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0043 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2947 0.6374 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C41.25 H37.50 Cu0.50 F4.50 N3.75 O3.75 P1.50 
# Dc =      1.54 Fooo =   3350.00 Mu =      4.74 M =    809.50
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.65 FOOO =   3616.00 Mu =      8.38 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36


_cell_measurement_reflns_used    3920
_cell_measurement_theta_min      1.6470
_cell_measurement_theta_max      17.6990
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3616
_exptl_absorpt_coefficient_mu    0.838

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.11271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_oxdiff_exptl_absorpt_empirical_full_max 5.400
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    '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      293
_diffrn_ambient_pressure         3300000
_diffrn_reflns_number            29125
_reflns_number_total             5365
_diffrn_reflns_av_R_equivalents  0.202
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5365 
# Theoretical number of reflections is about 28494 


_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         17.677
_diffrn_measured_fraction_theta_max 0.377

_diffrn_reflns_theta_full        13.258
_diffrn_measured_fraction_theta_full 0.406


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -10
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      1.88

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

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.05


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     484
_refine_ls_number_parameters     467
_oxford_refine_ls_R_factor_ref   0.1883
_refine_ls_wR_factor_ref         0.1429
_refine_ls_goodness_of_fit_ref   1.1462
_refine_ls_shift/su_max          0.0003109
_refine_ls_shift/su_mean         0.0000189


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3934
_refine_ls_R_factor_all          0.1883
_refine_ls_wR_factor_all         0.1429

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2263
_refine_ls_R_factor_gt           0.1272
_refine_ls_wR_factor_gt          0.1311

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 324. 223. 73.8 
;

# 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 0.6274(3) 1.08166(17) 0.78685(13) 0.0291 1.0000 Uani . U . . . .
Cu2 Cu 0.8667(3) 0.59956(18) 0.70479(13) 0.0287 1.0000 Uani . U . . . .
P2 P 0.6264(6) 0.9303(4) 0.8188(3) 0.0285 1.0000 Uani . U . . . .
P1 P 0.6245(6) 1.2168(4) 0.8416(3) 0.0285 1.0000 Uani . U . . . .
P5 P 0.8808(7) 0.7312(4) 0.6495(3) 0.0270 1.0000 Uani . U . . . .
P4 P 0.8692(7) 0.4479(4) 0.6715(3) 0.0279 1.0000 Uani . U . . . .
P6 P 0.8567(7) 0.3952(4) 1.0122(3) 0.0329 1.0000 Uani . U . . . .
P3 P 0.6584(8) 0.8817(5) 0.5210(4) 0.0451 1.0000 Uani . U . . . .
F9 F 0.8563(12) 0.3987(8) 0.9364(5) 0.0510 1.0000 Uani . U . . . .
F8 F 0.9110(13) 0.3251(8) 1.0240(6) 0.0417 1.0000 Uani . U . . . .
F10 F 0.8560(12) 0.3942(8) 1.0880(5) 0.0456 1.0000 Uani . U . . . .
F7 F 0.8001(14) 0.4659(8) 1.0040(6) 0.0524 1.0000 Uani . U . . . .
F11 F 0.9028(13) 0.4853(8) 1.0221(7) 0.0568 1.0000 Uani . U . . . .
F12 F 0.8154(13) 0.3040(7) 1.0022(6) 0.0481 1.0000 Uani . U . . . .
F6 F 0.6070(15) 0.8354(9) 0.4684(7) 0.0495 1.0000 Uani . U . . . .
F2 F 0.6132(16) 0.9134(10) 0.5629(6) 0.0636 1.0000 Uani . U . . . .
F4 F 0.6455(15) 0.9794(9) 0.4835(7) 0.0599 1.0000 Uani . U . . . .
F5 F 0.7089(15) 0.9238(10) 0.5754(7) 0.0834 1.0000 Uani . U . . . .
F3 F 0.6603(14) 0.7818(9) 0.5581(7) 0.0585 1.0000 Uani . U . . . .
F1 F 0.7059(19) 0.8526(11) 0.4793(8) 0.0647 1.0000 Uani . U . . . .
N2 N 0.5638(10) 1.0975(7) 0.7025(4) 0.0222 1.0000 Uani G U . . . .
N3 N 0.7986(10) 0.6171(8) 0.7651(5) 0.0282 1.0000 Uani G U . . . .
N4 N 0.9176(11) 0.6121(8) 0.7935(4) 0.0288 1.0000 Uani G U . . . .
N1 N 0.6803(10) 1.0964(9) 0.7171(5) 0.0289 1.0000 Uani G U . . . .
O1 O 0.5342(15) 1.0694(10) 0.8416(7) 0.0319 1.0000 Uani . U . . . .
O2 O 0.9717(15) 0.5809(9) 0.6621(7) 0.0300 1.0000 Uani . U . . . .
C1 C 0.7419(10) 1.0961(9) 0.7267(5) 0.032(2) 1.0000 Uiso G U . . . .
C2 C 0.7908(10) 0.5707(9) 0.8728(4) 0.031(2) 1.0000 Uiso G U . . . .
C3 C 0.6996(16) 0.8901(15) 0.8736(10) 0.031(2) 1.0000 Uiso D U . . . .
C4 C 0.694(2) 0.9303(15) 0.9389(10) 0.031(2) 1.0000 Uiso . U . . . .
C5 C 0.6600(16) 0.8387(15) 0.7140(11) 0.032(2) 1.0000 Uiso D U . . . .
C6 C 0.559(2) 0.8815(14) 0.7080(10) 0.031(2) 1.0000 Uiso . U . . . .
C7 C 0.595(2) 0.7439(13) 0.7682(10) 0.030(2) 1.0000 Uiso . U . . . .
C8 C 0.8250(9) 0.5972(10) 0.8276(7) 0.0309(18) 1.0000 Uiso G U . . . .
C9 C 0.683(3) 1.2336(15) 0.9139(11) 0.0316(19) 1.0000 Uiso . U . . . .
C10 C 0.742(3) 1.1924(15) 0.8981(11) 0.032(2) 1.0000 Uiso . U . . . .
C11 C 0.691(2) 1.3314(13) 0.9423(10) 0.032(2) 1.0000 Uiso . U . . . .
C12 C 0.5564(10) 1.2254(10) 0.8762(7) 0.0279(16) 1.0000 Uiso G U . . . .
C13 C 0.5217(11) 1.1451(8) 0.8737(7) 0.0273(16) 1.0000 Uiso G U . . . .
C14 C 0.7037(9) 0.5840(10) 0.7933(7) 0.031(2) 1.0000 Uiso G U . . . .
C15 C 0.5282(11) 0.9837(7) 0.8684(7) 0.0278(16) 1.0000 Uiso G U . . . .
C16 C 0.4801(10) 0.9699(8) 0.8990(7) 0.0273(16) 1.0000 Uiso G U . . . .
C17 C 0.4700(10) 0.8827(10) 0.9239(7) 0.0271(18) 1.0000 Uiso G U . . . .
C18 C 0.436(2) 1.0535(14) 0.9039(10) 0.0277(16) 1.0000 Uiso . U . . . .
C19 C 0.4736(10) 1.1431(8) 0.9055(7) 0.0276(16) 1.0000 Uiso G U . . . .
C20 C 0.4602(10) 1.2215(10) 0.9400(7) 0.0280(18) 1.0000 Uiso G U . . . .
C21 C 0.811(2) 0.8470(14) 0.7005(10) 0.027(2) 1.0000 Uiso . U . . . .
C22 C 0.5429(10) 1.3038(8) 0.9107(7) 0.0279(19) 1.0000 Uiso G U . . . .
C23 C 0.387(2) 1.0565(14) 0.8408(9) 0.028(2) 1.0000 Uiso . U . . . .
C24 C 0.400(2) 1.0474(14) 0.9566(9) 0.028(2) 1.0000 Uiso . U . . . .
C25 C 0.6274(18) 1.3254(14) 0.7881(11) 0.0294(17) 1.0000 Uiso D U . . . .
C26 C 0.582(2) 1.3021(14) 0.7250(9) 0.030(2) 1.0000 Uiso . U . . . .
C27 C 0.6873(19) 1.3322(15) 0.7705(11) 0.030(2) 1.0000 Uiso D U . . . .
C28 C 0.5900(10) 1.0905(9) 0.6480(7) 0.0301(18) 1.0000 Uiso G U . . . .
C29 C 0.5555(11) 1.0758(10) 0.5886(5) 0.0307(19) 1.0000 Uiso G U . . . .
C30 C 0.4686(10) 1.0752(10) 0.6381(7) 0.031(2) 1.0000 Uiso G U . . . .
C31 C 0.7485(17) 0.9387(14) 0.8486(11) 0.033(2) 1.0000 Uiso D U . . . .
C33 C 0.874(2) 0.8409(14) 0.6960(10) 0.0269(17) 1.0000 Uiso . U . . . .
C34 C 0.906(2) 0.8191(13) 0.7636(9) 0.027(2) 1.0000 Uiso . U . . . .
C35 C 0.885(2) 0.9329(12) 0.6738(10) 0.027(2) 1.0000 Uiso . U . . . .
C36 C 0.831(3) 0.7333(16) 0.5671(11) 0.0284(18) 1.0000 Uiso . U . . . .
C37 C 0.781(3) 0.6953(15) 0.5749(11) 0.029(2) 1.0000 Uiso . U . . . .
C38 C 0.866(2) 0.6693(14) 0.5228(10) 0.029(2) 1.0000 Uiso . U . . . .
C39 C 0.831(2) 0.8298(13) 0.5364(9) 0.029(2) 1.0000 Uiso . U . . . .
C40 C 0.9513(10) 0.7383(10) 0.6271(7) 0.0262(16) 1.0000 Uiso G U . . . .
C41 C 0.9709(11) 0.8183(7) 0.5987(7) 0.0264(18) 1.0000 Uiso G U . . . .
C42 C 1.0249(11) 0.8170(7) 0.5769(6) 0.0263(19) 1.0000 Uiso G U . . . .
C43 C 1.0594(10) 0.7358(10) 0.5835(7) 0.0266(18) 1.0000 Uiso G U . . . .
C44 C 0.6104(16) 0.8460(14) 0.7511(11) 0.0306(18) 1.0000 Uiso D U . . . .
C45 C 0.797(2) 0.4082(15) 0.6183(10) 0.0301(19) 1.0000 Uiso . U . . . .
C46 C 0.805(2) 0.4364(14) 0.5500(10) 0.030(2) 1.0000 Uiso . U . . . .
C47 C 0.791(2) 0.3056(13) 0.6189(10) 0.030(2) 1.0000 Uiso . U . . . .
C48 C 0.890(2) 0.3580(12) 0.7397(10) 0.0288(18) 1.0000 Uiso D U . . . .
C49 C 0.952(2) 0.4010(14) 0.7767(10) 0.029(2) 1.0000 Uiso . U . . . .
C50 C 0.904(2) 0.2608(11) 0.7207(10) 0.029(2) 1.0000 Uiso D U . . . .
C51 C 0.846(2) 0.3601(14) 0.7802(10) 0.029(2) 1.0000 Uiso . U . . . .
C52 C 0.9325(10) 0.4320(10) 0.6284(7) 0.0273(16) 1.0000 Uiso G U . . . .
C53 C 0.9762(11) 0.4996(7) 0.6335(6) 0.0266(16) 1.0000 Uiso G U . . . .
C55 C 1.0398(11) 0.6559(7) 0.6119(7) 0.0264(16) 1.0000 Uiso G U . . . .
C56 C 1.0265(10) 0.4837(9) 0.6071(7) 0.0267(16) 1.0000 Uiso G U . . . .
C57 C 1.077(2) 0.5624(14) 0.6111(10) 0.0267(16) 1.0000 Uiso . U . . . .
C58 C 1.114(2) 0.5524(14) 0.5637(10) 0.027(2) 1.0000 Uiso . U . . . .
C59 C 1.0331(10) 0.4001(10) 0.5756(7) 0.0274(18) 1.0000 Uiso G U . . . .
C60 C 0.9894(11) 0.3324(7) 0.5705(6) 0.0280(19) 1.0000 Uiso G U . . . .
C61 C 0.9391(10) 0.3484(8) 0.5969(7) 0.0276(18) 1.0000 Uiso G U . . . .
C64 C 0.8868(10) 0.6018(10) 0.8444(8) 0.0312(18) 1.0000 Uiso G U . . . .
C65 C 0.9788(11) 0.6118(9) 0.8047(6) 0.032(2) 1.0000 Uiso G U . . . .
C66 C 1.0091(10) 0.6013(10) 0.8668(7) 0.032(2) 1.0000 Uiso G U . . . .
C67 C 0.9783(11) 0.5910(9) 0.9177(4) 0.032(2) 1.0000 Uiso G U . . . .
C83 C 0.7715(10) 1.1016(10) 0.6739(7) 0.032(2) 1.0000 Uiso G U . . . .
C84 C 0.6780(11) 1.1077(9) 0.6021(4) 0.031(2) 1.0000 Uiso G U . . . .
C85 C 0.6484(10) 1.1022(10) 0.6548(7) 0.0299(18) 1.0000 Uiso G U . . . .
C86 C 1.117(2) 0.5583(14) 0.6807(9) 0.027(2) 1.0000 Uiso . U . . . .
C87 C 0.5081(11) 0.8092(7) 0.9182(6) 0.0278(19) 1.0000 Uiso G U . . . .
C88 C 0.5562(10) 0.8230(8) 0.8876(7) 0.0277(18) 1.0000 Uiso G U . . . .
C90 C 0.601(2) 1.4164(13) 0.8161(10) 0.029(2) 1.0000 Uiso . U . . . .
C91 C 0.660(2) 1.1741(14) 0.9677(10) 0.032(2) 1.0000 Uiso . U . . . .
C92 C 0.7380(10) 0.6104(9) 0.7480(4) 0.031(2) 1.0000 Uiso G U . . . .
C93 C 0.755(2) 0.4600(14) 0.6394(11) 0.031(2) 1.0000 Uiso . U . . . .
C94 C 0.717(2) 0.7864(13) 0.8758(11) 0.032(2) 1.0000 Uiso . U . . . .
C95 C 0.9857(11) 0.6571(7) 0.6337(6) 0.0258(16) 1.0000 Uiso G U . . . .
C96 C 0.7301(10) 0.5641(9) 0.8557(6) 0.031(2) 1.0000 Uiso G U . . . .
C97 C 0.9171(11) 0.5913(9) 0.9065(6) 0.0322(19) 1.0000 Uiso G U . . . .
C98 C 0.4948(10) 1.3019(7) 0.9425(6) 0.0283(19) 1.0000 Uiso G U . . . .
C99 C 0.5663(10) 0.9103(10) 0.8627(7) 0.0283(16) 1.0000 Uiso G U . . . .
C100 C 0.7396(11) 1.1074(9) 0.6116(6) 0.032(2) 1.0000 Uiso G U . . . .
C101 C 0.4948(11) 1.0681(9) 0.5836(5) 0.031(2) 1.0000 Uiso G U . . . .
C102 C 0.5031(11) 1.0899(9) 0.6975(5) 0.032(2) 1.0000 Uiso G U . . . .
H11 H 0.7631 1.0919 0.7686 0.0383 1.0000 Uiso . . . . . .
H21 H 0.8088 0.5570 0.9154 0.0371 1.0000 Uiso . . . . . .
H41 H 0.7278 0.9137 0.9685 0.0379 1.0000 Uiso R . . . . .
H42 H 0.6911 0.9964 0.9361 0.0379 1.0000 Uiso R . . . . .
H43 H 0.6602 0.9060 0.9530 0.0379 1.0000 Uiso R . . . . .
H51 H 0.6937 0.8159 0.7412 0.0380 1.0000 Uiso R . . . . .
H52 H 0.6680 0.8985 0.6983 0.0380 1.0000 Uiso R . . . . .
H53 H 0.6497 0.7970 0.6792 0.0380 1.0000 Uiso R . . . . .
H61 H 0.5271 0.8867 0.7306 0.0368 1.0000 Uiso R . . . . .
H62 H 0.5677 0.9411 0.6924 0.0368 1.0000 Uiso R . . . . .
H63 H 0.5493 0.8396 0.6733 0.0368 1.0000 Uiso R . . . . .
H71 H 0.6270 0.7174 0.7963 0.0363 1.0000 Uiso R . . . . .
H72 H 0.5615 0.7449 0.7885 0.0363 1.0000 Uiso R . . . . .
H73 H 0.5872 0.7076 0.7304 0.0363 1.0000 Uiso R . . . . .
H101 H 0.7720 1.2001 0.9342 0.0384 1.0000 Uiso R . . . . .
H102 H 0.7528 1.2254 0.8629 0.0384 1.0000 Uiso R . . . . .
H103 H 0.7381 1.1280 0.8878 0.0384 1.0000 Uiso R . . . . .
H111 H 0.7210 1.3290 0.9784 0.0377 1.0000 Uiso R . . . . .
H112 H 0.7024 1.3719 0.9111 0.0377 1.0000 Uiso R . . . . .
H113 H 0.6560 1.3540 0.9547 0.0377 1.0000 Uiso R . . . . .
H141 H 0.6627 0.5794 0.7815 0.0375 1.0000 Uiso . . . . . .
H171 H 0.4372 0.8732 0.9449 0.0325 1.0000 Uiso . . . . . .
H201 H 0.4271 1.2201 0.9616 0.0335 1.0000 Uiso . . . . . .
H211 H 0.8037 0.9013 0.7239 0.0325 1.0000 Uiso R . . . . .
H212 H 0.7993 0.7933 0.7216 0.0325 1.0000 Uiso R . . . . .
H213 H 0.7886 0.8505 0.6588 0.0325 1.0000 Uiso R . . . . .
H221 H 0.5660 1.3586 0.9123 0.0333 1.0000 Uiso . . . . . .
H231 H 0.3604 1.1061 0.8437 0.0336 1.0000 Uiso R . . . . .
H232 H 0.4059 1.0662 0.8049 0.0336 1.0000 Uiso R . . . . .
H233 H 0.3663 0.9991 0.8360 0.0336 1.0000 Uiso R . . . . .
H241 H 0.3752 1.1000 0.9554 0.0340 1.0000 Uiso R . . . . .
H242 H 0.4260 1.0462 0.9963 0.0340 1.0000 Uiso R . . . . .
H243 H 0.3775 0.9920 0.9520 0.0340 1.0000 Uiso R . . . . .
H261 H 0.5808 1.3525 0.6958 0.0363 1.0000 Uiso R . . . . .
H262 H 0.5441 1.2932 0.7358 0.0363 1.0000 Uiso R . . . . .
H263 H 0.5937 1.2469 0.7059 0.0363 1.0000 Uiso R . . . . .
H271 H 0.6892 1.3852 0.7441 0.0363 1.0000 Uiso R . . . . .
H272 H 0.7155 1.3381 0.8082 0.0363 1.0000 Uiso R . . . . .
H273 H 0.6952 1.2775 0.7482 0.0363 1.0000 Uiso R . . . . .
H291 H 0.5729 1.0709 0.5514 0.0370 1.0000 Uiso . . . . . .
H301 H 0.4271 1.0702 0.6348 0.0378 1.0000 Uiso . . . . . .
H311 H 0.7848 0.9214 0.8735 0.0394 1.0000 Uiso R . . . . .
H312 H 0.7434 1.0042 0.8512 0.0394 1.0000 Uiso R . . . . .
H313 H 0.7482 0.9212 0.8054 0.0394 1.0000 Uiso R . . . . .
H341 H 0.9040 0.8718 0.7903 0.0328 1.0000 Uiso R . . . . .
H342 H 0.9459 0.8048 0.7623 0.0328 1.0000 Uiso R . . . . .
H343 H 0.8879 0.7673 0.7802 0.0328 1.0000 Uiso R . . . . .
H351 H 0.8781 0.9782 0.7045 0.0320 1.0000 Uiso R . . . . .
H352 H 0.9241 0.9359 0.6673 0.0320 1.0000 Uiso R . . . . .
H353 H 0.8594 0.9449 0.6347 0.0320 1.0000 Uiso R . . . . .
H371 H 0.7553 0.6951 0.5353 0.0347 1.0000 Uiso R . . . . .
H372 H 0.7643 0.7303 0.6053 0.0347 1.0000 Uiso R . . . . .
H373 H 0.7878 0.6331 0.5897 0.0347 1.0000 Uiso R . . . . .
H381 H 0.8442 0.6661 0.4808 0.0349 1.0000 Uiso R . . . . .
H382 H 0.9029 0.6963 0.5216 0.0349 1.0000 Uiso R . . . . .
H383 H 0.8706 0.6083 0.5403 0.0349 1.0000 Uiso R . . . . .
H391 H 0.8059 0.8292 0.4961 0.0347 1.0000 Uiso R . . . . .
H392 H 0.8693 0.8458 0.5308 0.0347 1.0000 Uiso R . . . . .
H393 H 0.8168 0.8745 0.5633 0.0347 1.0000 Uiso R . . . . .
H411 H 0.9480 0.8734 0.5942 0.0318 1.0000 Uiso . . . . . .
H421 H 1.0386 0.8712 0.5576 0.0315 1.0000 Uiso . . . . . .
H431 H 1.0962 0.7350 0.5686 0.0320 1.0000 Uiso . . . . . .
H461 H 0.7716 0.4192 0.5207 0.0361 1.0000 Uiso R . . . . .
H462 H 0.8385 0.4052 0.5392 0.0361 1.0000 Uiso R . . . . .
H463 H 0.8110 0.5019 0.5482 0.0361 1.0000 Uiso R . . . . .
H471 H 0.7558 0.2876 0.5929 0.0370 1.0000 Uiso R . . . . .
H472 H 0.7914 0.2846 0.6613 0.0370 1.0000 Uiso R . . . . .
H473 H 0.8233 0.2784 0.6028 0.0370 1.0000 Uiso R . . . . .
H491 H 0.9669 0.3620 0.8118 0.0356 1.0000 Uiso R . . . . .
H492 H 0.9458 0.4620 0.7917 0.0356 1.0000 Uiso R . . . . .
H493 H 0.9796 0.4037 0.7480 0.0356 1.0000 Uiso R . . . . .
H501 H 0.9135 0.2233 0.7578 0.0350 1.0000 Uiso R . . . . .
H502 H 0.9361 0.2624 0.6982 0.0350 1.0000 Uiso R . . . . .
H503 H 0.8708 0.2353 0.6939 0.0350 1.0000 Uiso R . . . . .
H511 H 0.8547 0.3166 0.8142 0.0347 1.0000 Uiso R . . . . .
H512 H 0.8429 0.4209 0.7973 0.0347 1.0000 Uiso R . . . . .
H513 H 0.8092 0.3438 0.7551 0.0347 1.0000 Uiso R . . . . .
H581 H 1.1338 0.4940 0.5689 0.0328 1.0000 Uiso R . . . . .
H582 H 1.1422 0.6013 0.5679 0.0328 1.0000 Uiso R . . . . .
H583 H 1.0908 0.5551 0.5226 0.0328 1.0000 Uiso R . . . . .
H591 H 1.0673 0.3891 0.5574 0.0330 1.0000 Uiso . . . . . .
H601 H 0.9938 0.2755 0.5488 0.0337 1.0000 Uiso . . . . . .
H611 H 0.9092 0.3024 0.5933 0.0332 1.0000 Uiso . . . . . .
H651 H 0.9999 0.6190 0.7700 0.0385 1.0000 Uiso . . . . . .
H661 H 1.0510 0.6011 0.8743 0.0389 1.0000 Uiso . . . . . .
H671 H 0.9992 0.5837 0.9598 0.0388 1.0000 Uiso . . . . . .
H831 H 0.8126 1.1015 0.6802 0.0385 1.0000 Uiso . . . . . .
H841 H 0.6558 1.1119 0.5601 0.0379 1.0000 Uiso . . . . . .
H861 H 1.1404 0.5040 0.6841 0.0330 1.0000 Uiso R . . . . .
H862 H 1.1409 0.6121 0.6871 0.0330 1.0000 Uiso R . . . . .
H863 H 1.0919 0.5565 0.7121 0.0330 1.0000 Uiso R . . . . .
H871 H 0.5012 0.7495 0.9352 0.0334 1.0000 Uiso . . . . . .
H881 H 0.5820 0.7726 0.8837 0.0332 1.0000 Uiso . . . . . .
H901 H 0.6033 1.4675 0.7882 0.0349 1.0000 Uiso R . . . . .
H902 H 0.6224 1.4302 0.8570 0.0349 1.0000 Uiso R . . . . .
H903 H 0.5611 1.4055 0.8196 0.0349 1.0000 Uiso R . . . . .
H911 H 0.6869 1.1792 1.0061 0.0390 1.0000 Uiso R . . . . .
H912 H 0.6227 1.1967 0.9745 0.0390 1.0000 Uiso R . . . . .
H913 H 0.6561 1.1105 0.9550 0.0390 1.0000 Uiso R . . . . .
H921 H 0.7204 0.6240 0.7056 0.0378 1.0000 Uiso . . . . . .
H931 H 0.7173 0.4449 0.6158 0.0376 1.0000 Uiso R . . . . .
H932 H 0.7548 0.4480 0.6834 0.0376 1.0000 Uiso R . . . . .
H933 H 0.7626 0.5242 0.6336 0.0376 1.0000 Uiso R . . . . .
H941 H 0.7527 0.7775 0.9039 0.0388 1.0000 Uiso R . . . . .
H942 H 0.6869 0.7513 0.8905 0.0388 1.0000 Uiso R . . . . .
H943 H 0.7210 0.7661 0.8342 0.0388 1.0000 Uiso R . . . . .
H961 H 0.7069 0.5459 0.8865 0.0379 1.0000 Uiso . . . . . .
H971 H 0.8966 0.5841 0.9410 0.0389 1.0000 Uiso . . . . . .
H981 H 0.4850 1.3551 0.9657 0.0338 1.0000 Uiso . . . . . .
H1001 H 0.7589 1.1115 0.5759 0.0390 1.0000 Uiso . . . . . .
H1011 H 0.4710 1.0582 0.5431 0.0375 1.0000 Uiso . . . . . .
H1021 H 0.4851 1.0947 0.7347 0.0382 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6376(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.274(6) yes
Cu1 . P1 . 2.266(7) yes
Cu1 . N2 . 2.139(14) yes
Cu1 . N1 . 2.083(17) yes
Cu1 . O1 . 2.62(4) yes
Cu2 . P5 . 2.275(8) yes
Cu2 . P4 . 2.290(7) yes
Cu2 . N3 . 2.20(2) yes
Cu2 . N4 . 2.061(12) yes
Cu2 . O2 . 2.75(3) yes
P2 . C3 . 1.98(3) yes
P2 . C44 . 1.87(2) yes
P2 . C99 . 1.82(3) yes
P1 . C9 . 1.89(4) yes
P1 . C12 . 1.85(3) yes
P1 . C25 . 1.93(2) yes
P5 . C33 . 1.88(2) yes
P5 . C36 . 1.93(3) yes
P5 . C40 . 1.78(3) yes
P4 . C45 . 1.95(4) yes
P4 . C48 . 1.94(2) yes
P4 . C52 . 1.87(3) yes
P6 . F9 . 1.611(14) yes
P6 . F8 . 1.60(3) yes
P6 . F10 . 1.612(14) yes
P6 . F7 . 1.64(3) yes
P6 . F11 . 1.67(2) yes
P6 . F12 . 1.61(2) yes
P3 . F6 . 1.64(2) yes
P3 . F2 . 1.55(4) yes
P3 . F4 . 1.614(15) yes
P3 . F5 . 1.62(2) yes
P3 . F3 . 1.632(14) yes
P3 . F1 . 1.58(4) yes
N2 . C28 . 1.3962(4) yes
N2 . C102 . 1.3981(11) yes
N3 . C8 . 1.3959(3) yes
N3 . C92 . 1.3966(11) yes
N4 . C64 . 1.3982(4) yes
N4 . C65 . 1.3997(11) yes
N1 . C1 . 1.4093(11) yes
N1 . C85 . 1.4099(4) yes
O1 . C13 . 1.34(2) yes
O1 . C15 . 1.369(19) yes
O2 . C53 . 1.326(19) yes
O2 . C95 . 1.31(2) yes
C1 . C83 . 1.4097(4) yes
C1 . H11 . 0.945 no
C2 . C8 . 1.3970(5) yes
C2 . C96 . 1.3966(11) yes
C2 . H21 . 0.953 no
C3 . C4 . 1.53(3) yes
C3 . C31 . 1.5000(12) yes
C3 . C94 . 1.54(3) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . C44 . 1.5000(12) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . C44 . 1.47(5) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . C44 . 1.56(3) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . C64 . 1.42(3) yes
C9 . C10 . 1.59(8) yes
C9 . C11 . 1.53(3) yes
C9 . C91 . 1.59(5) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . C13 . 1.4005(4) yes
C12 . C22 . 1.40356(13) yes
C13 . C19 . 1.3966(8) yes
C14 . C92 . 1.3970(5) yes
C14 . C96 . 1.3959(3) yes
C14 . H141 . 0.945 no
C15 . C16 . 1.3946(8) yes
C15 . C99 . 1.3915(4) yes
C16 . C17 . 1.39310(9) yes
C16 . C18 . 1.60(4) yes
C17 . C87 . 1.3916(4) yes
C17 . H171 . 0.952 no
C18 . C19 . 1.55(4) yes
C18 . C23 . 1.61(4) yes
C18 . C24 . 1.50(6) yes
C19 . C20 . 1.40360(13) yes
C20 . C98 . 1.4005(4) yes
C20 . H201 . 0.958 no
C21 . C33 . 1.49(6) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . C98 . 1.3966(8) yes
C22 . H221 . 0.947 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . C26 . 1.60(4) yes
C25 . C27 . 1.501(5) yes
C25 . C90 . 1.60(4) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.3957(4) yes
C28 . C85 . 1.35(3) yes
C29 . C101 . 1.3981(11) yes
C29 . H291 . 0.946 no
C30 . C101 . 1.3963(4) yes
C30 . C102 . 1.3957(4) yes
C30 . H301 . 0.957 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C33 . C34 . 1.54(3) yes
C33 . C35 . 1.44(3) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.31(8) yes
C36 . C38 . 1.62(6) yes
C36 . C39 . 1.53(3) 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 . 1.40514(18) yes
C40 . C95 . 1.4054(3) yes
C41 . C42 . 1.4056(9) yes
C41 . H411 . 0.948 no
C42 . C43 . 1.4054(3) yes
C42 . H421 . 0.955 no
C43 . C55 . 1.40517(18) yes
C43 . H431 . 0.957 no
C45 . C46 . 1.55(4) yes
C45 . C47 . 1.48(3) yes
C45 . C93 . 1.36(6) yes
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . C49 . 1.64(6) yes
C48 . C50 . 1.5000(9) yes
C48 . C51 . 1.45(6) yes
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
C52 . C53 . 1.3939(6) yes
C52 . C61 . 1.39341(8) yes
C53 . C56 . 1.3942(8) yes
C55 . C57 . 1.60(4) yes
C55 . C95 . 1.4056(9) yes
C56 . C57 . 1.63(4) yes
C56 . C59 . 1.39344(8) yes
C57 . C58 . 1.43(6) yes
C57 . C86 . 1.60(3) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . C60 . 1.3938(6) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.3942(8) yes
C60 . H601 . 0.951 no
C61 . H611 . 0.951 no
C64 . C97 . 1.3985(4) yes
C65 . C66 . 1.3984(4) yes
C65 . H651 . 0.956 no
C66 . C67 . 1.3982(4) yes
C66 . H661 . 0.957 no
C67 . C97 . 1.3997(11) yes
C67 . H671 . 0.951 no
C83 . C100 . 1.4099(4) yes
C83 . H831 . 0.939 no
C84 . C85 . 1.4097(4) yes
C84 . C100 . 1.4093(11) yes
C84 . H841 . 0.955 no
C86 . H861 . 0.950 no
C86 . H862 . 0.950 no
C86 . H863 . 0.950 no
C87 . C88 . 1.3946(8) yes
C87 . H871 . 0.953 no
C88 . C99 . 1.39309(9) yes
C88 . H881 . 0.951 no
C90 . H901 . 0.950 no
C90 . H902 . 0.950 no
C90 . H903 . 0.950 no
C91 . H911 . 0.950 no
C91 . H912 . 0.950 no
C91 . H913 . 0.950 no
C92 . H921 . 0.947 no
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . H933 . 0.950 no
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C94 . H943 . 0.950 no
C96 . H961 . 0.948 no
C97 . H971 . 0.944 no
C98 . H981 . 0.956 no
C100 . H1001 . 0.944 no
C101 . H1011 . 0.953 no
C102 . H1021 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Cu1 . P1 . 131.3(3) yes
P2 . Cu1 . N2 . 108.2(4) yes
P1 . Cu1 . N2 . 105.3(4) yes
P2 . Cu1 . N1 . 110.2(5) yes
P1 . Cu1 . N1 . 110.4(5) yes
N2 . Cu1 . N1 . 78.4(8) yes
P2 . Cu1 . O1 . 75.7(5) yes
P1 . Cu1 . O1 . 74.5(5) yes
N2 . Cu1 . O1 . 82.7(8) yes
N1 . Cu1 . O1 . 161.1(8) yes
P5 . Cu2 . P4 . 127.9(3) yes
P5 . Cu2 . N3 . 112.5(5) yes
P4 . Cu2 . N3 . 110.2(5) yes
P5 . Cu2 . N4 . 106.9(5) yes
P4 . Cu2 . N4 . 109.0(4) yes
N3 . Cu2 . N4 . 79.4(8) yes
P5 . Cu2 . O2 . 72.6(5) yes
P4 . Cu2 . O2 . 74.7(5) yes
N3 . Cu2 . O2 . 163.9(6) yes
N4 . Cu2 . O2 . 84.5(8) yes
Cu1 . P2 . C3 . 113.8(9) yes
Cu1 . P2 . C44 . 113.5(7) yes
C3 . P2 . C44 . 107.9(13) yes
Cu1 . P2 . C99 . 110.5(7) yes
C3 . P2 . C99 . 107.9(11) yes
C44 . P2 . C99 . 102.6(14) yes
Cu1 . P1 . C9 . 116.7(11) yes
Cu1 . P1 . C12 . 111.1(8) yes
C9 . P1 . C12 . 102.2(17) yes
Cu1 . P1 . C25 . 112.3(8) yes
C9 . P1 . C25 . 106.6(13) yes
C12 . P1 . C25 . 107.1(15) yes
Cu2 . P5 . C33 . 113.1(9) yes
Cu2 . P5 . C36 . 111.4(11) yes
C33 . P5 . C36 . 112.0(14) yes
Cu2 . P5 . C40 . 113.7(7) yes
C33 . P5 . C40 . 104.6(18) yes
C36 . P5 . C40 . 101.3(18) yes
Cu2 . P4 . C45 . 113.2(10) yes
Cu2 . P4 . C48 . 114.5(6) yes
C45 . P4 . C48 . 109.0(15) yes
Cu2 . P4 . C52 . 109.3(7) yes
C45 . P4 . C52 . 110.6(13) yes
C48 . P4 . C52 . 99.5(16) yes
F9 . P6 . F8 . 92.9(11) yes
F9 . P6 . F10 . 178.5(12) yes
F8 . P6 . F10 . 88.5(10) yes
F9 . P6 . F7 . 90.1(10) yes
F8 . P6 . F7 . 176.9(11) yes
F10 . P6 . F7 . 88.5(11) yes
F9 . P6 . F11 . 90.0(10) yes
F8 . P6 . F11 . 89.7(14) yes
F10 . P6 . F11 . 89.6(9) yes
F7 . P6 . F11 . 91.1(11) yes
F9 . P6 . F12 . 89.3(9) yes
F8 . P6 . F12 . 86.9(11) yes
F10 . P6 . F12 . 91.2(10) yes
F7 . P6 . F12 . 92.2(14) yes
F11 . P6 . F12 . 176.6(15) yes
F6 . P3 . F2 . 91.4(18) yes
F6 . P3 . F4 . 87.7(10) yes
F2 . P3 . F4 . 86.7(14) yes
F6 . P3 . F5 . 177.3(11) yes
F2 . P3 . F5 . 87.6(13) yes
F4 . P3 . F5 . 94.8(10) yes
F6 . P3 . F3 . 86.1(10) yes
F2 . P3 . F3 . 86.9(13) yes
F4 . P3 . F3 . 171(2) yes
F5 . P3 . F3 . 91.3(10) yes
F6 . P3 . F1 . 90.4(14) yes
F2 . P3 . F1 . 177.9(17) yes
F4 . P3 . F1 . 92.4(14) yes
F5 . P3 . F1 . 90.5(19) yes
F3 . P3 . F1 . 94.2(14) yes
Cu1 . N2 . C28 . 110.6(10) yes
Cu1 . N2 . C102 . 127.1(10) yes
C28 . N2 . C102 . 120.07(4) yes
Cu2 . N3 . C8 . 106.6(9) yes
Cu2 . N3 . C92 . 128.8(9) yes
C8 . N3 . C92 . 119.97(4) yes
Cu2 . N4 . C64 . 114.2(11) yes
Cu2 . N4 . C65 . 124.6(11) yes
C64 . N4 . C65 . 120.02(4) yes
Cu1 . N1 . C1 . 126.8(10) yes
Cu1 . N1 . C85 . 113.2(10) yes
C1 . N1 . C85 . 119.99(3) yes
Cu1 . O1 . C13 . 115.8(18) yes
Cu1 . O1 . C15 . 113.1(19) yes
C13 . O1 . C15 . 118(2) yes
Cu2 . O2 . C53 . 112.2(19) yes
Cu2 . O2 . C95 . 111.8(18) yes
C53 . O2 . C95 . 118.4(20) yes
N1 . C1 . C83 . 119.98(3) yes
N1 . C1 . H11 . 119.6 no
C83 . C1 . H11 . 120.4 no
C8 . C2 . C96 . 120.05(4) yes
C8 . C2 . H21 . 120.0 no
C96 . C2 . H21 . 120.0 no
P2 . C3 . C4 . 103(2) yes
P2 . C3 . C31 . 106.4(17) yes
C4 . C3 . C31 . 109(2) yes
P2 . C3 . C94 . 119.5(20) yes
C4 . C3 . C94 . 113.4(18) yes
C31 . C3 . C94 . 105(3) yes
C3 . C4 . H41 . 108.8 no
C3 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C3 . C4 . H43 . 110.1 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C44 . C5 . H51 . 109.3 no
C44 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C44 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C44 . C6 . H61 . 109.5 no
C44 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no
C44 . C6 . H63 . 109.3 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C44 . C7 . H71 . 109.8 no
C44 . C7 . H72 . 109.0 no
H71 . C7 . H72 . 109.5 no
C44 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C2 . C8 . N3 . 119.99(4) yes
C2 . C8 . C64 . 120.2(13) yes
N3 . C8 . C64 . 119.8(13) yes
P1 . C9 . C10 . 108.1(18) yes
P1 . C9 . C11 . 118(2) yes
C10 . C9 . C11 . 112(4) yes
P1 . C9 . C91 . 104(3) yes
C10 . C9 . C91 . 111(2) yes
C11 . C9 . C91 . 104(2) yes
C9 . C10 . H101 . 109.0 no
C9 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 110.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 108.3 no
C9 . C11 . H112 . 108.5 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 111.6 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
P1 . C12 . C13 . 116.8(10) yes
P1 . C12 . C22 . 122.5(10) yes
C13 . C12 . C22 . 120.25(3) yes
C12 . C13 . O1 . 121.0(19) yes
C12 . C13 . C19 . 119.76(3) yes
O1 . C13 . C19 . 119.2(19) yes
C92 . C14 . C96 . 119.99(4) yes
C92 . C14 . H141 . 119.8 no
C96 . C14 . H141 . 120.2 no
O1 . C15 . C16 . 117.7(20) yes
O1 . C15 . C99 . 122.2(20) yes
C16 . C15 . C99 . 119.998(19) yes
C15 . C16 . C17 . 120.108(19) yes
C15 . C16 . C18 . 119.9(18) yes
C17 . C16 . C18 . 119.9(18) yes
C16 . C17 . C87 . 119.893(18) yes
C16 . C17 . H171 . 120.2 no
C87 . C17 . H171 . 119.9 no
C16 . C18 . C19 . 105(3) yes
C16 . C18 . C23 . 109.7(18) yes
C19 . C18 . C23 . 108.3(17) yes
C16 . C18 . C24 . 116.5(18) yes
C19 . C18 . C24 . 114.2(18) yes
C23 . C18 . C24 . 103(4) yes
C18 . C19 . C13 . 120.0(20) yes
C18 . C19 . C20 . 120.0(20) yes
C13 . C19 . C20 . 119.982(14) yes
C19 . C20 . C98 . 120.25(2) yes
C19 . C20 . H201 . 119.8 no
C98 . C20 . H201 . 120.0 no
C33 . C21 . H211 . 109.6 no
C33 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 109.5 no
C33 . C21 . H213 . 109.2 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C12 . C22 . C98 . 119.98(2) yes
C12 . C22 . H221 . 120.7 no
C98 . C22 . H221 . 119.3 no
C18 . C23 . H231 . 109.9 no
C18 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 109.5 no
C18 . C23 . H233 . 109.9 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C18 . C24 . H241 . 110.0 no
C18 . C24 . H242 . 108.8 no
H241 . C24 . H242 . 109.5 no
C18 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
P1 . C25 . C26 . 104.0(17) yes
P1 . C25 . C27 . 108.7(19) yes
C26 . C25 . C27 . 108(3) yes
P1 . C25 . C90 . 113(2) yes
C26 . C25 . C90 . 104(3) yes
C27 . C25 . C90 . 118(3) yes
C25 . C26 . H261 . 109.4 no
C25 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 109.5 no
C25 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
N2 . C28 . C29 . 119.90(4) yes
N2 . C28 . C85 . 117.9(13) yes
C29 . C28 . C85 . 122.1(13) yes
C28 . C29 . C101 . 120.03(4) yes
C28 . C29 . H291 . 120.5 no
C101 . C29 . H291 . 119.5 no
C101 . C30 . C102 . 119.89(4) yes
C101 . C30 . H301 . 120.2 no
C102 . C30 . H301 . 119.9 no
C3 . C31 . H311 . 109.6 no
C3 . C31 . H312 . 109.3 no
H311 . C31 . H312 . 109.5 no
C3 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P5 . C33 . C21 . 105(2) yes
P5 . C33 . C34 . 104.7(18) yes
C21 . C33 . C34 . 106(3) yes
P5 . C33 . C35 . 124(2) yes
C21 . C33 . C35 . 101(3) yes
C34 . C33 . C35 . 114(2) yes
C33 . C34 . H341 . 109.4 no
C33 . C34 . H342 . 109.8 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.2 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C35 . H351 . 110.4 no
C33 . C35 . H352 . 108.0 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 110.0 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
P5 . C36 . C37 . 107(2) yes
P5 . C36 . C38 . 104(3) yes
C37 . C36 . C38 . 112(3) yes
P5 . C36 . C39 . 111(2) yes
C37 . C36 . C39 . 119(5) yes
C38 . C36 . C39 . 103(3) yes
C36 . C37 . H371 . 109.3 no
C36 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.8 no
C36 . C38 . H382 . 109.1 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 109.6 no
C36 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
P5 . C40 . C41 . 122.5(10) yes
P5 . C40 . C95 . 117.3(10) yes
C41 . C40 . C95 . 119.98(3) yes
C40 . C41 . C42 . 120.00(3) yes
C40 . C41 . H411 . 120.5 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C43 . 120.016(11) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C55 . 119.98(4) yes
C42 . C43 . H431 . 120.0 no
C55 . C43 . H431 . 120.0 no
C7 . C44 . C5 . 106(3) yes
C7 . C44 . P2 . 116.7(16) yes
C5 . C44 . P2 . 112.1(19) yes
C7 . C44 . C6 . 106(3) yes
C5 . C44 . C6 . 108(2) yes
P2 . C44 . C6 . 107.1(18) yes
P4 . C45 . C46 . 104(3) yes
P4 . C45 . C47 . 111(2) yes
C46 . C45 . C47 . 107.0(20) yes
P4 . C45 . C93 . 104(2) yes
C46 . C45 . C93 . 112(2) yes
C47 . C45 . C93 . 118(4) yes
C45 . C46 . H461 . 109.2 no
C45 . C46 . H462 . 109.6 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.6 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 109.6 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 109.3 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
P4 . C48 . C49 . 101.6(19) yes
P4 . C48 . C50 . 117.0(15) yes
C49 . C48 . C50 . 106(3) yes
P4 . C48 . C51 . 108(3) yes
C49 . C48 . C51 . 111(2) yes
C50 . C48 . C51 . 112(3) yes
C48 . C49 . H491 . 109.3 no
C48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.6 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 109.5 no
C48 . C50 . H502 . 109.4 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 110.1 no
C48 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 108.3 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
P4 . C52 . C53 . 119.8(10) yes
P4 . C52 . C61 . 119.9(10) yes
C53 . C52 . C61 . 119.98(4) yes
C52 . C53 . O2 . 122.4(20) yes
C52 . C53 . C56 . 120.03(4) yes
O2 . C53 . C56 . 117.6(20) yes
C43 . C55 . C57 . 117.5(20) yes
C43 . C55 . C95 . 120.00(3) yes
C57 . C55 . C95 . 122(2) yes
C53 . C56 . C57 . 120.9(18) yes
C53 . C56 . C59 . 120.00(3) yes
C57 . C56 . C59 . 119.1(18) yes
C55 . C57 . C56 . 101(3) yes
C55 . C57 . C58 . 118.7(19) yes
C56 . C57 . C58 . 113.9(19) yes
C55 . C57 . C86 . 104.4(17) yes
C56 . C57 . C86 . 109(2) yes
C58 . C57 . C86 . 109(4) yes
C57 . C58 . H581 . 109.6 no
C57 . C58 . H582 . 109.8 no
H581 . C58 . H582 . 109.5 no
C57 . C58 . H583 . 109.1 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C56 . C59 . C60 . 119.975(17) yes
C56 . C59 . H591 . 120.1 no
C60 . C59 . H591 . 119.9 no
C59 . C60 . C61 . 120.03(4) yes
C59 . C60 . H601 . 120.1 no
C61 . C60 . H601 . 119.9 no
C60 . C61 . C52 . 120.00(3) yes
C60 . C61 . H611 . 120.0 no
C52 . C61 . H611 . 120.0 no
C8 . C64 . N4 . 115.6(14) yes
C8 . C64 . C97 . 124.3(14) yes
N4 . C64 . C97 . 119.93(4) yes
N4 . C65 . C66 . 120.04(3) yes
N4 . C65 . H651 . 120.2 no
C66 . C65 . H651 . 119.8 no
C65 . C66 . C67 . 119.93(4) yes
C65 . C66 . H661 . 119.8 no
C67 . C66 . H661 . 120.2 no
C66 . C67 . C97 . 120.02(4) yes
C66 . C67 . H671 . 119.5 no
C97 . C67 . H671 . 120.5 no
C1 . C83 . C100 . 120.02(4) yes
C1 . C83 . H831 . 120.1 no
C100 . C83 . H831 . 119.9 no
C85 . C84 . C100 . 119.98(4) yes
C85 . C84 . H841 . 119.2 no
C100 . C84 . H841 . 120.8 no
N1 . C85 . C84 . 120.02(4) yes
N1 . C85 . C28 . 117.2(13) yes
C84 . C85 . C28 . 122.3(13) yes
C57 . C86 . H861 . 109.5 no
C57 . C86 . H862 . 109.6 no
H861 . C86 . H862 . 109.5 no
C57 . C86 . H863 . 109.3 no
H861 . C86 . H863 . 109.5 no
H862 . C86 . H863 . 109.5 no
C17 . C87 . C88 . 120.00(4) yes
C17 . C87 . H871 . 120.0 no
C88 . C87 . H871 . 120.1 no
C87 . C88 . C99 . 120.108(19) yes
C87 . C88 . H881 . 119.8 no
C99 . C88 . H881 . 120.1 no
C25 . C90 . H901 . 109.4 no
C25 . C90 . H902 . 109.5 no
H901 . C90 . H902 . 109.5 no
C25 . C90 . H903 . 109.5 no
H901 . C90 . H903 . 109.5 no
H902 . C90 . H903 . 109.5 no
C9 . C91 . H911 . 108.7 no
C9 . C91 . H912 . 110.2 no
H911 . C91 . H912 . 109.5 no
C9 . C91 . H913 . 109.5 no
H911 . C91 . H913 . 109.5 no
H912 . C91 . H913 . 109.5 no
C14 . C92 . N3 . 120.04(4) yes
C14 . C92 . H921 . 120.4 no
N3 . C92 . H921 . 119.5 no
C45 . C93 . H931 . 110.1 no
C45 . C93 . H932 . 109.7 no
H931 . C93 . H932 . 109.5 no
C45 . C93 . H933 . 108.6 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
C3 . C94 . H941 . 110.2 no
C3 . C94 . H942 . 108.8 no
H941 . C94 . H942 . 109.5 no
C3 . C94 . H943 . 109.5 no
H941 . C94 . H943 . 109.5 no
H942 . C94 . H943 . 109.5 no
C55 . C95 . C40 . 120.016(11) yes
C55 . C95 . O2 . 116.3(20) yes
C40 . C95 . O2 . 123.7(20) yes
C2 . C96 . C14 . 119.96(3) yes
C2 . C96 . H961 . 120.0 no
C14 . C96 . H961 . 120.1 no
C67 . C97 . C64 . 120.04(3) yes
C67 . C97 . H971 . 119.7 no
C64 . C97 . H971 . 120.3 no
C20 . C98 . C22 . 119.77(3) yes
C20 . C98 . H981 . 119.5 no
C22 . C98 . H981 . 120.7 no
P2 . C99 . C88 . 121.8(10) yes
P2 . C99 . C15 . 118.3(10) yes
C88 . C99 . C15 . 119.894(18) yes
C83 . C100 . C84 . 120.00(4) yes
C83 . C100 . H1001 . 120.7 no
C84 . C100 . H1001 . 119.3 no
C29 . C101 . C30 . 120.07(3) yes
C29 . C101 . H1011 . 120.5 no
C30 . C101 . H1011 . 119.4 no
N2 . C102 . C30 . 120.03(3) yes
N2 . C102 . H1021 . 120.2 no
C30 . C102 . H1021 . 119.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H62 . N2 . 148 0.95 2.25 3.10(3) yes
C6 . H62 . C28 . 178 0.95 2.43 3.38(3) yes
C6 . H63 . C98 4_646 152 0.95 2.56 3.43(3) yes
C7 . H72 . C88 . 125 0.95 2.41 3.05(3) yes
C22 . H221 . C90 . 121 0.95 2.46 3.06(3) yes
C26 . H263 . N2 . 134 0.95 2.25 2.99(3) yes
C26 . H263 . C28 . 162 0.95 2.55 3.47(3) yes
C34 . H343 . N4 . 131 0.95 2.33 3.04(3) yes
C35 . H352 . C41 . 124 0.95 2.58 3.21(3) yes
C39 . H392 . C41 . 133 0.95 2.58 3.31(3) yes
C41 . H411 . C35 . 126 0.95 2.56 3.21(3) yes
C46 . H462 . C61 . 138 0.95 2.58 3.34(3) yes
C49 . H491 . C41 4_746 156 0.95 2.28 3.17(3) yes
C49 . H491 . C42 4_746 152 0.95 2.43 3.30(3) yes
C49 . H492 . N4 . 161 0.95 2.25 3.16(3) yes
C49 . H492 . C65 . 147 0.95 2.28 3.12(3) yes
C50 . H502 . C61 . 126 0.95 2.49 3.14(3) yes
C50 . H503 . C47 . 133 0.95 2.45 3.17(3) yes
C65 . H651 . O2 . 129 0.96 2.34 3.04(3) yes
C102 . H1021 . O1 . 125 0.95 2.40 3.04(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
9 10 11 x .
0 3 2 x .
11 15 4 x .
-7 10 4 x .
-5 10 6 x .
9 3 12 x .
-8 16 4 x .
0 5 11 x .
-7 9 8 x .
8 2 13 x .
9 7 15 x .
7 10 2 x .
-2 6 3 x .
9 8 14 x .
4 6 18 x .
1 6 3 x .
-5 9 9 x .
3 2 8 x .
0 6 19 x .
8 7 9 x .
6 4 4 x .
-7 13 7 x .
7 9 6 x .
-7 16 6 x .
-1 6 10 x .
3 5 19 x .
9 4 17 x .
5 8 16 x .
11 14 8 x .
-6 6 19 x .
1 7 18 x .
-2 6 10 x .
7 16 4 x .
-8 15 10 x .
9 13 2 x .
7 6 11 x .
7 9 14 x .
8 16 2 x .
-4 5 24 x .
-4 2 21 x .
8 5 17 x .
7 7 16 x .
-8 13 6 x .
2 3 20 x .
6 5 22 x .
6 16 5 x .
7 5 12 x .
7 4 18 x .
1 3 18 x .
7 4 18 x .
0 14 4 x .
12 8 17 x .
0 8 17 x .
-8 9 22 x .
12 7 18 x .
-7 11 14 x .
9 3 18 x .
9 9 13 x .
11 10 14 x .
4 7 22 x .
1 14 5 x .
-8 9 20 x .
12 10 14 x .
1 13 9 x .
-7 12 4 x .
0 4 20 x .
-9 15 9 x .
-2 2 3 x .
-2 5 5 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK122re_1
_database_code_depnum_ccdc_archive 'CCDC 1583828'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
# 3kbar dataset

_audit_creation_date             2017-10-05
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'SK122re_1_ in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
DCM /Et2O 
;


# start Validation Reply Form
_vrf_PLAT027_SK122re_1           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      13.26 Degree
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT029_SK122re_1           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.442 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
_vrf_PLAT088_SK122re_1           
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.85 Note  
RESPONSE: These alerts all derive from shading of reciprocal space by the
pressure cell and they are unavoidable in high pressure crystal structure
determinations.
Data were integrated to d_min = 0.8 Ang.
;
#end of refcif 

_cell_length_a                   12.187(8)
_cell_length_b                   15.0361(10)
_cell_length_c                   22.427(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.56(2)
_cell_angle_gamma                90
_cell_volume                     4064(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0067 0.0045 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0502 0.0043 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2947 0.6374 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C50 H60 Cu1 F6 N2 O1 P3 
# Dc =      1.59 Fooo =   2040.00 Mu =      7.29 M =    975.49
# Found Formula = C41 H56 Cu1 F6 N2 O1 P3 
# Dc =      1.41 FOOO =   1808.00 Mu =      7.18 M =    863.36

_chemical_formula_sum            'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         863.36


_cell_measurement_reflns_used    2923
_cell_measurement_theta_min      1.5490
_cell_measurement_theta_max      17.6740
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.718

# Sheldrick geometric approximatio 0.96 0.97 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_T_min  0.37699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_oxdiff_exptl_absorpt_empirical_full_min 0.676
_oxdiff_exptl_absorpt_empirical_full_max 2.287
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method       
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;



# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    'form ambient pressure structure)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         300000
_diffrn_reflns_number            16222
_reflns_number_total             3446
_diffrn_reflns_av_R_equivalents  0.104
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3446 
# Theoretical number of reflections is about 16618 


_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         17.677
_diffrn_measured_fraction_theta_max 0.415

_diffrn_reflns_theta_full        13.257
_diffrn_measured_fraction_theta_full 0.442


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -6
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_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         -0.67
_refine_diff_density_max         0.74


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     552
_refine_ls_number_parameters     439
_oxford_refine_ls_R_factor_ref   0.1147
_refine_ls_wR_factor_ref         0.1213
_refine_ls_goodness_of_fit_ref   1.1074
_refine_ls_shift/su_max          0.0003622
_refine_ls_shift/su_mean         0.0000149


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3442
_refine_ls_R_factor_all          0.1147
_refine_ls_wR_factor_all         0.1213

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2263
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_gt          0.1022

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 232. 277. 98.1 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.23379(18) 0.40722(6) 0.70408(5) 0.0364 1.0000 Uani . U . . . .
P2 P 0.2422(4) 0.55635(13) 0.67300(10) 0.0339 1.0000 Uani . U . . . .
C3 C 0.1118(16) 0.5957(5) 0.6236(4) 0.0390 1.0000 Uani . U . . . .
C4 C 0.0850(16) 0.6961(5) 0.6201(5) 0.0648 1.0000 Uani . U . . . .
C5 C 0.0136(18) 0.5524(6) 0.6470(5) 0.0538 1.0000 Uani . U . . . .
C6 C 0.1082(17) 0.5614(6) 0.5595(4) 0.0696 1.0000 Uani . U . . . .
O1 O 0.4212(9) 0.4234(3) 0.6550(2) 0.0366 1.0000 Uani . U . . . .
P1 P 0.2509(4) 0.27681(13) 0.64977(10) 0.0381 1.0000 Uani . U . . . .
C13 C 0.2326(19) 0.1747(6) 0.6972(5) 0.0552 1.0000 Uani . U . . . .
C14 C 0.128(2) 0.1658(7) 0.7062(7) 0.0791 1.0000 Uani . U . . . .
C15 C 0.2732(16) 0.0833(5) 0.6745(4) 0.0680 1.0000 Uani . U . . . .
C16 C 0.3080(17) 0.1930(5) 0.7588(4) 0.0667 1.0000 Uani . U . . . .
C17 C 0.1559(19) 0.2677(6) 0.5745(4) 0.0512 1.0000 Uani . U . . . .
C18 C 0.042(2) 0.3017(7) 0.5830(5) 0.0643 1.0000 Uani . U . . . .
C19 C 0.2027(18) 0.3295(6) 0.5308(4) 0.0644 1.0000 Uani . U . . . .
C20 C 0.1422(16) 0.1740(6) 0.5460(4) 0.0714 1.0000 Uani . U . . . .
C25 C 0.6222(17) 0.4388(5) 0.6088(4) 0.0429 1.0000 Uani D U . . . .
C30 C 0.6918(16) 0.4434(6) 0.6712(4) 0.0532 1.0000 Uani D U . . . .
C31 C 0.7011(18) 0.4444(6) 0.5615(4) 0.0593 1.0000 Uani D U . . . .
C32 C 0.2842(16) 0.6386(5) 0.7368(4) 0.0390 1.0000 Uani . U . . . .
C33 C 0.3104(16) 0.7352(5) 0.7184(4) 0.0573 1.0000 Uani . U . . . .
C34 C 0.3911(16) 0.6037(6) 0.7735(4) 0.0568 1.0000 Uani . U . . . .
C35 C 0.1898(18) 0.6424(6) 0.7758(5) 0.0549 1.0000 Uani . U . . . .
P3 P -0.2150(5) 0.10327(16) 0.49113(12) 0.0533 1.0000 Uani D U . . . .
F4 F -0.2250(11) 0.0973(5) 0.4185(2) 0.0866 1.0000 Uani D U . . . .
F1 F -0.3129(13) 0.1724(5) 0.4782(3) 0.1133 1.0000 Uani D U . . . .
F3 F -0.2119(13) 0.1082(5) 0.5593(3) 0.1329 1.0000 Uani D U . . . .
F5 F -0.1280(14) 0.1778(6) 0.4900(4) 0.1543 1.0000 Uani D U . . . .
F2 F -0.1272(15) 0.0291(5) 0.4998(4) 0.1173 1.0000 Uani D U . . . .
F6 F -0.3006(14) 0.0231(5) 0.4866(4) 0.1277 1.0000 Uani D U . . . .
N1 N 0.3420(8) 0.3940(3) 0.78890(17) 0.0368 1.0000 Uani G U . . . .
C44 C 0.4572(8) 0.3908(4) 0.7968(3) 0.0496 1.0000 Uani G U . . . .
C45 C 0.5175(8) 0.3989(5) 0.8543(3) 0.0648 1.0000 Uani G U . . . .
C46 C 0.4626(9) 0.4101(5) 0.9038(2) 0.0789 1.0000 Uani G U . . . .
C47 C 0.3473(9) 0.4132(5) 0.8959(2) 0.0650 1.0000 Uani G U . . . .
C42 C 0.2870(8) 0.4051(4) 0.8384(3) 0.0446 1.0000 Uani G U . . . .
N2 N 0.1167(9) 0.3942(3) 0.7683(2) 0.0416 1.0000 Uani G U . . . .
C37 C 0.1682(8) 0.4081(4) 0.8271(3) 0.0432 1.0000 Uani G U . . . .
C38 C 0.1045(10) 0.4221(4) 0.87282(18) 0.0589 1.0000 Uani G U . . . .
C39 C -0.0107(10) 0.4222(4) 0.8596(4) 0.0718 1.0000 Uani G U . . . .
C40 C -0.0621(8) 0.4083(4) 0.8008(4) 0.0655 1.0000 Uani G U . . . .
C41 C 0.0016(9) 0.3943(4) 0.7551(3) 0.0563 1.0000 Uani G U . . . .
C11 C 0.3911(7) 0.2717(4) 0.6252(3) 0.0378 1.0000 Uani G U . . . .
C21 C 0.4273(8) 0.1959(3) 0.5985(3) 0.0428 1.0000 Uani G U . . . .
C22 C 0.5266(8) 0.1973(3) 0.5750(3) 0.0483 1.0000 Uani G U . . . .
C23 C 0.5898(7) 0.2746(4) 0.5783(3) 0.0454 1.0000 Uani G U . . . .
C24 C 0.5536(7) 0.3505(3) 0.6051(3) 0.0387 1.0000 Uani G U . . . .
C10 C 0.4543(8) 0.3490(3) 0.6285(2) 0.0355 1.0000 Uani G U . . . .
C7 C 0.3622(7) 0.5716(4) 0.6287(3) 0.0378 1.0000 Uani G U . . . .
C8 C 0.4396(8) 0.5035(2) 0.6295(2) 0.0342 1.0000 Uani G U . . . .
C26 C 0.5337(7) 0.5156(3) 0.6022(3) 0.0385 1.0000 Uani G U . . . .
C27 C 0.5505(7) 0.5959(4) 0.5741(3) 0.0477 1.0000 Uani G U . . . .
C28 C 0.4731(8) 0.6640(3) 0.5733(3) 0.0489 1.0000 Uani G U . . . .
C29 C 0.3789(7) 0.6518(3) 0.6005(3) 0.0454 1.0000 Uani G U . . . .
H41 H 0.0175 0.7053 0.5937 0.0781 1.0000 Uiso R . . . . .
H42 H 0.0776 0.7173 0.6592 0.0781 1.0000 Uiso R . . . . .
H43 H 0.1432 0.7273 0.6054 0.0781 1.0000 Uiso R . . . . .
H51 H -0.0532 0.5711 0.6229 0.0656 1.0000 Uiso R . . . . .
H52 H 0.0127 0.5696 0.6877 0.0656 1.0000 Uiso R . . . . .
H53 H 0.0197 0.4895 0.6448 0.0656 1.0000 Uiso R . . . . .
H61 H 0.0424 0.5816 0.5353 0.0840 1.0000 Uiso R . . . . .
H62 H 0.1710 0.5829 0.5435 0.0840 1.0000 Uiso R . . . . .
H63 H 0.1092 0.4982 0.5598 0.0840 1.0000 Uiso R . . . . .
H141 H 0.1210 0.1144 0.7300 0.0964 1.0000 Uiso R . . . . .
H142 H 0.1061 0.2168 0.7266 0.0964 1.0000 Uiso R . . . . .
H143 H 0.0813 0.1599 0.6685 0.0964 1.0000 Uiso R . . . . .
H151 H 0.2598 0.0373 0.7016 0.0815 1.0000 Uiso R . . . . .
H152 H 0.3505 0.0867 0.6727 0.0815 1.0000 Uiso R . . . . .
H153 H 0.2343 0.0707 0.6355 0.0815 1.0000 Uiso R . . . . .
H161 H 0.3033 0.1445 0.7854 0.0802 1.0000 Uiso R . . . . .
H162 H 0.2842 0.2459 0.7763 0.0802 1.0000 Uiso R . . . . .
H163 H 0.3826 0.1999 0.7520 0.0802 1.0000 Uiso R . . . . .
H181 H -0.0070 0.2976 0.5459 0.0787 1.0000 Uiso R . . . . .
H182 H 0.0474 0.3620 0.5957 0.0787 1.0000 Uiso R . . . . .
H183 H 0.0135 0.2669 0.6127 0.0787 1.0000 Uiso R . . . . .
H191 H 0.1576 0.3271 0.4925 0.0782 1.0000 Uiso R . . . . .
H192 H 0.2045 0.3886 0.5458 0.0782 1.0000 Uiso R . . . . .
H193 H 0.2759 0.3109 0.5271 0.0782 1.0000 Uiso R . . . . .
H201 H 0.0932 0.1769 0.5089 0.0840 1.0000 Uiso R . . . . .
H202 H 0.1127 0.1346 0.5727 0.0840 1.0000 Uiso R . . . . .
H203 H 0.2126 0.1528 0.5389 0.0840 1.0000 Uiso R . . . . .
H301 H 0.6448 0.4400 0.7013 0.0638 1.0000 Uiso R . . . . .
H302 H 0.7315 0.4980 0.6751 0.0638 1.0000 Uiso R . . . . .
H303 H 0.7427 0.3952 0.6759 0.0638 1.0000 Uiso R . . . . .
H311 H 0.6594 0.4416 0.5222 0.0716 1.0000 Uiso R . . . . .
H312 H 0.7408 0.4990 0.5661 0.0716 1.0000 Uiso R . . . . .
H313 H 0.7520 0.3962 0.5669 0.0716 1.0000 Uiso R . . . . .
H331 H 0.3301 0.7702 0.7537 0.0682 1.0000 Uiso R . . . . .
H332 H 0.2470 0.7602 0.6945 0.0682 1.0000 Uiso R . . . . .
H333 H 0.3705 0.7341 0.6959 0.0682 1.0000 Uiso R . . . . .
H341 H 0.4147 0.6432 0.8060 0.0697 1.0000 Uiso R . . . . .
H342 H 0.3781 0.5465 0.7890 0.0697 1.0000 Uiso R . . . . .
H343 H 0.4471 0.5996 0.7484 0.0697 1.0000 Uiso R . . . . .
H351 H 0.2089 0.6831 0.8080 0.0671 1.0000 Uiso R . . . . .
H352 H 0.1792 0.5849 0.7916 0.0671 1.0000 Uiso R . . . . .
H353 H 0.1232 0.6612 0.7516 0.0671 1.0000 Uiso R . . . . .
H441 H 0.4946 0.3831 0.7629 0.0598 1.0000 Uiso . . . . . .
H451 H 0.5962 0.3966 0.8596 0.0780 1.0000 Uiso . . . . . .
H461 H 0.5038 0.4154 0.9430 0.0949 1.0000 Uiso . . . . . .
H471 H 0.3098 0.4208 0.9298 0.0785 1.0000 Uiso . . . . . .
H381 H 0.1392 0.4316 0.9131 0.0715 1.0000 Uiso . . . . . .
H391 H -0.0546 0.4318 0.8908 0.0866 1.0000 Uiso . . . . . .
H401 H -0.1410 0.4084 0.7917 0.0791 1.0000 Uiso . . . . . .
H411 H -0.0337 0.3848 0.7148 0.0680 1.0000 Uiso . . . . . .
H211 H 0.3841 0.1430 0.5962 0.0514 1.0000 Uiso . . . . . .
H221 H 0.5514 0.1455 0.5568 0.0581 1.0000 Uiso . . . . . .
H231 H 0.6577 0.2756 0.5623 0.0542 1.0000 Uiso . . . . . .
H271 H 0.6146 0.6042 0.5554 0.0573 1.0000 Uiso . . . . . .
H281 H 0.4843 0.7188 0.5540 0.0585 1.0000 Uiso . . . . . .
H291 H 0.3259 0.6983 0.5999 0.0545 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.239(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.355(2) yes
Cu1 . O1 . 2.690(11) yes
Cu1 . P1 . 2.334(2) yes
Cu1 . N1 . 2.156(5) yes
Cu1 . N2 . 2.181(8) yes
P2 . C3 . 1.892(15) yes
P2 . C32 . 1.903(8) yes
P2 . C7 . 1.901(10) yes
C3 . C4 . 1.544(11) yes
C3 . C5 . 1.52(3) yes
C3 . C6 . 1.523(12) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
O1 . C10 . 1.357(8) yes
O1 . C8 . 1.366(7) yes
P1 . C13 . 1.900(10) yes
P1 . C17 . 1.904(12) yes
P1 . C11 . 1.873(10) yes
C13 . C14 . 1.33(3) yes
C13 . C15 . 1.571(17) yes
C13 . C16 . 1.566(17) yes
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
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.52(3) yes
C17 . C19 . 1.52(2) yes
C17 . C20 . 1.546(11) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C25 . C30 . 1.525(14) yes
C25 . C31 . 1.54(3) yes
C25 . C24 . 1.565(14) yes
C25 . C26 . 1.573(16) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.555(12) yes
C32 . C34 . 1.53(2) yes
C32 . C35 . 1.55(3) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
P3 . F4 . 1.617(6) yes
P3 . F1 . 1.577(11) yes
P3 . F3 . 1.527(7) yes
P3 . F5 . 1.545(12) yes
P3 . F2 . 1.537(12) yes
P3 . F6 . 1.588(12) yes
N1 . C44 . 1.3902(9) yes
N1 . C42 . 1.3902(4) yes
C44 . C45 . 1.3902(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.3902(4) yes
C45 . H451 . 0.949 no
C46 . C47 . 1.3902(9) yes
C46 . H461 . 0.950 no
C47 . C42 . 1.3902(4) yes
C47 . H471 . 0.950 no
C42 . C37 . 1.433(12) yes
N2 . C37 . 1.3904(3) yes
N2 . C41 . 1.3905(9) yes
C37 . C38 . 1.3905(4) yes
C38 . C39 . 1.3905(9) yes
C38 . H381 . 0.949 no
C39 . C40 . 1.3904(3) yes
C39 . H391 . 0.952 no
C40 . C41 . 1.3905(4) yes
C40 . H401 . 0.953 no
C41 . H411 . 0.951 no
C11 . C21 . 1.39009(16) yes
C11 . C10 . 1.3900(3) yes
C21 . C22 . 1.3901(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.3900(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.39008(16) yes
C23 . H231 . 0.950 no
C24 . C10 . 1.3901(8) yes
C7 . C8 . 1.3902(4) yes
C7 . C29 . 1.39024(9) yes
C8 . C26 . 1.3902(7) yes
C26 . C27 . 1.39024(9) yes
C27 . C28 . 1.3902(4) yes
C27 . H271 . 0.949 no
C28 . C29 . 1.3902(7) yes
C28 . H281 . 0.950 no
C29 . H291 . 0.951 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Cu1 . O1 . 73.47(17) yes
P2 . Cu1 . P1 . 129.37(11) yes
O1 . Cu1 . P1 . 73.47(16) yes
P2 . Cu1 . N1 . 107.53(16) yes
O1 . Cu1 . N1 . 85.6(3) yes
P1 . Cu1 . N1 . 106.99(18) yes
P2 . Cu1 . N2 . 110.05(18) yes
O1 . Cu1 . N2 . 163.1(3) yes
P1 . Cu1 . N2 . 112.75(19) yes
N1 . Cu1 . N2 . 77.5(3) yes
Cu1 . P2 . C3 . 113.6(4) yes
Cu1 . P2 . C32 . 114.5(3) yes
C3 . P2 . C32 . 110.2(5) yes
Cu1 . P2 . C7 . 109.9(2) yes
C3 . P2 . C7 . 107.5(5) yes
C32 . P2 . C7 . 100.0(6) yes
P2 . C3 . C4 . 119.2(9) yes
P2 . C3 . C5 . 107.5(7) yes
C4 . C3 . C5 . 105.4(14) yes
P2 . C3 . C6 . 110.5(11) yes
C4 . C3 . C6 . 107.9(8) yes
C5 . C3 . C6 . 105.4(11) yes
C3 . C4 . H41 . 109.4 no
C3 . C4 . H42 . 109.3 no
H41 . C4 . H42 . 109.5 no
C3 . C4 . H43 . 109.8 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.2 no
C3 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C3 . C6 . H61 . 109.6 no
C3 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
C3 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
Cu1 . O1 . C10 . 115.5(6) yes
Cu1 . O1 . C8 . 117.0(6) yes
C10 . O1 . C8 . 117.7(7) yes
Cu1 . P1 . C13 . 111.1(4) yes
Cu1 . P1 . C17 . 115.7(4) yes
C13 . P1 . C17 . 109.3(6) yes
Cu1 . P1 . C11 . 110.1(2) yes
C13 . P1 . C11 . 108.6(7) yes
C17 . P1 . C11 . 101.4(7) yes
P1 . C13 . C14 . 111.2(13) yes
P1 . C13 . C15 . 117.2(10) yes
C14 . C13 . C15 . 108.5(12) yes
P1 . C13 . C16 . 104.4(8) yes
C14 . C13 . C16 . 109.5(14) yes
C15 . C13 . C16 . 105.5(12) yes
C13 . C14 . H141 . 109.4 no
C13 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.7 no
C13 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.7 no
C13 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.1 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P1 . C17 . C18 . 108.2(9) yes
P1 . C17 . C19 . 106.8(11) yes
C18 . C17 . C19 . 108.2(11) yes
P1 . C17 . C20 . 116.5(8) yes
C18 . C17 . C20 . 108.3(16) yes
C19 . C17 . C20 . 108.5(11) yes
C17 . C18 . H181 . 109.4 no
C17 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.8 no
C17 . C19 . H192 . 109.6 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 108.9 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.6 no
C17 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C30 . C25 . C31 . 108.2(16) yes
C30 . C25 . C24 . 108.0(7) yes
C31 . C25 . C24 . 113.2(8) yes
C30 . C25 . C26 . 109.4(8) yes
C31 . C25 . C26 . 112.6(8) yes
C24 . C25 . C26 . 105.4(13) yes
C25 . C30 . H301 . 109.8 no
C25 . C30 . H302 . 109.3 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 109.3 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C25 . C31 . H311 . 109.6 no
C25 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 109.5 no
C25 . C31 . H313 . 109.4 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 116.8(6) yes
P2 . C32 . C34 . 107.1(7) yes
C33 . C32 . C34 . 105.8(13) yes
P2 . C32 . C35 . 108.0(11) yes
C33 . C32 . C35 . 108.3(10) yes
C34 . C32 . C35 . 110.8(10) yes
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.2 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.6 no
C32 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.5 no
C32 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
F4 . P3 . F1 . 84.8(5) yes
F4 . P3 . F3 . 177.1(9) yes
F1 . P3 . F3 . 93.3(5) yes
F4 . P3 . F5 . 88.5(6) yes
F1 . P3 . F5 . 91.2(6) yes
F3 . P3 . F5 . 93.8(6) yes
F4 . P3 . F2 . 91.9(5) yes
F1 . P3 . F2 . 174.2(7) yes
F3 . P3 . F2 . 89.8(5) yes
F5 . P3 . F2 . 93.5(10) yes
F4 . P3 . F6 . 86.8(5) yes
F1 . P3 . F6 . 90.9(8) yes
F3 . P3 . F6 . 91.0(6) yes
F5 . P3 . F6 . 174.6(8) yes
F2 . P3 . F6 . 84.0(7) yes
Cu1 . N1 . C44 . 126.1(4) yes
Cu1 . N1 . C42 . 112.9(4) yes
C44 . N1 . C42 . 120.00(3) yes
N1 . C44 . C45 . 120.00(3) yes
N1 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 120.00(3) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 120.00(4) yes
C45 . C46 . H461 . 120.0 no
C47 . C46 . H461 . 120.0 no
C46 . C47 . C42 . 120.00(3) yes
C46 . C47 . H471 . 120.0 no
C42 . C47 . H471 . 120.0 no
N1 . C42 . C47 . 120.00(4) yes
N1 . C42 . C37 . 117.2(6) yes
C47 . C42 . C37 . 122.8(6) yes
Cu1 . N2 . C37 . 111.5(4) yes
Cu1 . N2 . C41 . 126.7(4) yes
C37 . N2 . C41 . 120.00(3) yes
C42 . C37 . N2 . 117.7(6) yes
C42 . C37 . C38 . 122.3(6) yes
N2 . C37 . C38 . 120.00(3) yes
C37 . C38 . C39 . 120.00(4) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 119.7 no
C38 . C39 . C40 . 120.00(3) yes
C38 . C39 . H391 . 120.3 no
C40 . C39 . H391 . 119.7 no
C39 . C40 . C41 . 120.00(3) yes
C39 . C40 . H401 . 120.1 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . N2 . 120.00(4) yes
C40 . C41 . H411 . 119.9 no
N2 . C41 . H411 . 120.1 no
P1 . C11 . C21 . 121.5(3) yes
P1 . C11 . C10 . 118.2(3) yes
C21 . C11 . C10 . 120.00(2) yes
C11 . C21 . C22 . 120.00(2) yes
C11 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 120.000(9) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 120.00(3) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C25 . C24 . C23 . 121.2(8) yes
C25 . C24 . C10 . 118.8(8) yes
C23 . C24 . C10 . 120.00(2) yes
C24 . C10 . C11 . 120.001(9) yes
C24 . C10 . O1 . 119.0(7) yes
C11 . C10 . O1 . 121.0(7) yes
P2 . C7 . C8 . 118.5(3) yes
P2 . C7 . C29 . 121.2(3) yes
C8 . C7 . C29 . 120.00(3) yes
C7 . C8 . O1 . 120.1(7) yes
C7 . C8 . C26 . 120.00(3) yes
O1 . C8 . C26 . 119.9(7) yes
C25 . C26 . C8 . 117.4(7) yes
C25 . C26 . C27 . 122.4(7) yes
C8 . C26 . C27 . 120.002(19) yes
C26 . C27 . C28 . 120.002(16) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.00(3) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.9 no
C7 . C29 . C28 . 120.001(16) yes
C7 . C29 . H291 . 119.9 no
C28 . C29 . H291 . 120.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 . H162 . N1 . 138 0.95 2.34 3.109(14) yes
C33 . H332 . C4 . 134 0.95 2.58 3.309(14) yes
C33 . H333 . C29 . 127 0.95 2.49 3.150(14) yes
C34 . H342 . N1 . 158 0.95 2.34 3.238(14) yes
C34 . H342 . C44 . 141 0.95 2.53 3.323(14) yes
C44 . H441 . O1 . 126 0.95 2.53 3.182(14) yes
C21 . H211 . C15 . 127 0.95 2.53 3.202(14) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 4 21 x .
-2 2 17 x .
6 16 2 x .
2 1 4 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
