# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_scd010_150k
_database_code_depnum_ccdc_archive 'CCDC 2247205'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone '
;University of Basel
Switzerland
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
deyanira.schaad@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H44 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C54 H44 Cu F6 N2 O P3'
_chemical_formula_weight         1007.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8682(2)
_cell_length_b                   32.7516(8)
_cell_length_c                   13.6339(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.5070(10)
_cell_angle_gamma                90
_cell_volume                     4799.61(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67165
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.00
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.4564
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 30 0.4299
-5 -30 -1 0.1774
-5 10 2 0.1010
-30 0 1 0.0959
5 30 2 0.1321
0 -1 -15 0.4729
30 0 -1 0.1490
-1 6 0 0.2196
17 -30 -6 0.0724

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.180
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            56154
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.113
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
 2318 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8033
_reflns_number_total             9442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00137(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+24.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C47(H47A,H47B), C52(H52A,H52B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C21(H21), C22(H22), C23(H23), C24(H24), C33(H33),
 C35(H35), C15(H15), C18(H18), C26(H26), C34(H34), C2(H2), C29(H29), C30(H30),
 C17(H17), C28(H28), C16(H16), C40(H40), C27(H27), C3(H3), C8(H8), C45(H45),
 C4(H4), C6(H6), C12(H12), C38(H38), C43(H43), C39(H39), C5(H5), C44(H44),
 C9(H9), C11(H11), C10(H10)
2.c :
 C50(H50), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58363(6) 0.36193(2) 0.75014(5) 0.0361(2) Uani 1 1 d . . . . .
P2 P 0.56409(11) 0.42033(3) 0.83836(8) 0.0332(3) Uani 1 1 d . . . . .
P1 P 0.76504(12) 0.36607(4) 0.68380(9) 0.0377(3) Uani 1 1 d . . . . .
P3 P 0.16344(13) 0.35295(4) 0.23384(10) 0.0436(3) Uani 1 1 d . . . . .
O1 O 0.8378(3) 0.40173(10) 0.8789(2) 0.0362(7) Uani 1 1 d . . . . .
F1 F 0.1359(4) 0.38634(10) 0.3128(2) 0.0626(9) Uani 1 1 d . . . . .
F4 F 0.1589(3) 0.38773(10) 0.1531(2) 0.0603(9) Uani 1 1 d . . . . .
F6 F 0.1923(3) 0.31944(11) 0.1558(3) 0.0667(9) Uani 1 1 d . . . . .O1
F3 F 0.3093(3) 0.36026(11) 0.2644(3) 0.0711(10) Uani 1 1 d . . . . .
F2 F 0.0185(3) 0.34530(11) 0.2036(3) 0.0660(9) Uani 1 1 d . . . . .
F5 F 0.1671(4) 0.31856(10) 0.3157(3) 0.0760(12) Uani 1 1 d . . . . .
N2 N 0.4084(4) 0.34273(12) 0.6678(3) 0.0383(9) Uani 1 1 d . . . . .
N1 N 0.5618(4) 0.30402(12) 0.8141(3) 0.0380(9) Uani 1 1 d . . . . .
C32 C 0.5904(4) 0.47325(14) 0.6811(3) 0.0363(10) Uani 1 1 d . . . . .
H32 H 0.583271 0.449323 0.641307 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6650(4) 0.42435(14) 0.9577(3) 0.0362(10) Uani 1 1 d . . . . .
C19 C 0.7921(4) 0.41525(14) 0.9642(3) 0.0349(9) Uani 1 1 d . . . . .
C31 C 0.5866(4) 0.47009(15) 0.7823(3) 0.0362(10) Uani 1 1 d . . . . .
C41 C 0.4660(5) 0.28201(15) 0.7640(4) 0.0413(11) Uani 1 1 d . . . . .
C36 C 0.6011(4) 0.50571(14) 0.8397(4) 0.0377(10) Uani 1 1 d . . . . .
H36 H 0.600667 0.504115 0.909206 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8425(4) 0.41533(15) 0.7100(3) 0.0384(10) Uani 1 1 d . . . . .
C21 C 0.6211(5) 0.43346(15) 1.0463(3) 0.0394(10) Uani 1 1 d . . . . .
H21 H 0.535647 0.439894 1.044870 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8580(4) 0.43017(15) 0.8069(3) 0.0366(10) Uani 1 1 d . . . . .
C25 C 0.4099(4) 0.42351(14) 0.8746(3) 0.0364(10) Uani 1 1 d . . . . .
C22 C 0.6986(5) 0.43335(15) 1.1358(3) 0.0405(11) Uani 1 1 d . . . . .
H22 H 0.666530 0.439972 1.194937 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8237(5) 0.42359(15) 1.1399(4) 0.0418(11) Uani 1 1 d . . . . .
H23 H 0.877142 0.423329 1.201712 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8701(5) 0.41419(16) 1.0529(3) 0.0401(10) Uani 1 1 d . . . . .
H24 H 0.955183 0.407098 1.054873 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6042(5) 0.51070(16) 0.6379(4) 0.0440(11) Uani 1 1 d . . . . .
H33 H 0.604881 0.512380 0.568433 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6159(5) 0.54323(15) 0.7961(4) 0.0433(11) Uani 1 1 d . . . . .
H35 H 0.625160 0.567180 0.835818 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8938(4) 0.46972(15) 0.8301(4) 0.0401(10) Uani 1 1 d . . . . .
H15 H 0.901166 0.479119 0.896675 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8729(5) 0.44173(17) 0.6366(4) 0.0436(11) Uani 1 1 d . . . . .
H18 H 0.867078 0.432313 0.570126 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7599(5) 0.36176(15) 0.5499(4) 0.0425(11) Uani 1 1 d . . . . .
C26 C 0.3358(4) 0.45846(16) 0.8628(4) 0.0432(11) Uani 1 1 d . . . . .
H26 H 0.365091 0.482328 0.834082 0.052 Uiso 1 1 calc R U . . .
C42 C 0.3900(5) 0.30207(15) 0.6788(4) 0.0425(11) Uani 1 1 d . . . . .
C34 C 0.6173(5) 0.54599(16) 0.6949(4) 0.0455(12) Uani 1 1 d . . . . .
H34 H 0.627073 0.571726 0.664903 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6523(5) 0.37237(16) 0.4883(4) 0.0453(11) Uani 1 1 d . . . . .
H2 H 0.580981 0.380560 0.516052 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6312(5) 0.28702(15) 0.8930(4) 0.0411(11) Uani 1 1 d . . . . .
C7 C 0.8842(5) 0.32887(16) 0.7297(4) 0.0465(12) Uani 1 1 d . . . . .
C29 C 0.2491(5) 0.38954(18) 0.9478(4) 0.0504(13) Uani 1 1 d . . . . .
H29 H 0.220033 0.365968 0.977876 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3643(5) 0.38904(16) 0.9160(4) 0.0455(11) Uani 1 1 d . . . . .
H30 H 0.412776 0.364783 0.922730 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9114(5) 0.48132(17) 0.6592(4) 0.0467(12) Uani 1 1 d . . . . .
H17 H 0.932548 0.498657 0.608330 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3307(5) 0.36324(16) 0.5987(4) 0.0415(11) Uani 1 1 d . . . . .
C28 C 0.1769(5) 0.42410(19) 0.9358(4) 0.0544(14) Uani 1 1 d . . . . .
H28 H 0.097527 0.424364 0.957065 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9193(5) 0.49587(17) 0.7548(4) 0.0476(12) Uani 1 1 d . . . . .
H16 H 0.941958 0.523473 0.769383 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4361(6) 0.24344(16) 0.7941(4) 0.0533(13) Uani 1 1 d . . . . .
H40 H 0.366902 0.229153 0.759468 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2197(5) 0.45838(19) 0.8931(4) 0.0540(14) Uani 1 1 d . . . . .
H27 H 0.169161 0.482140 0.884272 0.065 Uiso 1 1 calc R U . . .
C51 C 0.7337(5) 0.31247(17) 0.9477(4) 0.0488(12) Uani 1 1 d . . . . .
H51A H 0.721106 0.341262 0.926401 0.059 Uiso 1 1 calc R U . . .
H51B H 0.814036 0.303273 0.929389 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3412(5) 0.40878(15) 0.5938(4) 0.0437(11) Uani 1 1 d . . . . .
H47A H 0.366282 0.416399 0.529303 0.052 Uiso 1 1 calc R U . . .
H47B H 0.407607 0.418009 0.646768 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6473(6) 0.37117(18) 0.3859(4) 0.0524(13) Uani 1 1 d . . . . .
H3 H 0.572828 0.378621 0.344161 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8526(6) 0.28779(17) 0.7258(4) 0.0566(14) Uani 1 1 d . . . . .
H8 H 0.769315 0.279811 0.702686 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2393(6) 0.34320(18) 0.5343(4) 0.0547(14) Uani 1 1 d . . . . .
H45 H 0.185839 0.358124 0.485659 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7495(6) 0.35926(18) 0.3450(4) 0.0549(14) Uani 1 1 d . . . . .
H4 H 0.746066 0.358465 0.274983 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2346(5) 0.47525(19) 0.6056(4) 0.0540(14) Uani 1 1 d . . . . .
C52 C 0.7406(6) 0.31021(18) 1.0608(4) 0.0556(14) Uani 1 1 d . . . . .
H52A H 0.766177 0.282333 1.083328 0.067 Uiso 1 1 calc R U . . .
H52B H 0.805036 0.329458 1.091897 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8631(5) 0.3498(2) 0.5069(4) 0.0541(14) Uani 1 1 d . . . . .
H6 H 0.938253 0.342614 0.548097 0.065 Uiso 1 1 calc R U . . .
C12 C 1.0066(5) 0.33995(18) 0.7657(4) 0.0558(14) Uani 1 1 d . . . . .
H12 H 1.029342 0.367972 0.769654 0.067 Uiso 1 1 calc R U . . .
C38 C 0.6074(6) 0.24772(16) 0.9238(4) 0.0547(14) Uani 1 1 d . . . . .
H38 H 0.659632 0.235914 0.978466 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3014(6) 0.28093(18) 0.6159(4) 0.0592(15) Uani 1 1 d . . . . .
H43 H 0.292132 0.252327 0.623821 0.071 Uiso 1 1 calc R U . . .
C39 C 0.5084(6) 0.22582(17) 0.8755(5) 0.0596(15) Uani 1 1 d . . . . .
H39 H 0.490105 0.199277 0.897415 0.072 Uiso 1 1 calc R U . . .
C53 C 0.6210(7) 0.32013(19) 1.0944(4) 0.0604(16) Uani 1 1 d . . . . .
C50 C 0.2498(6) 0.5114(2) 0.6066(4) 0.0602(15) Uani 1 1 d . . . . .
H50 H 0.261958 0.540086 0.607405 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8570(6) 0.3485(2) 0.4058(4) 0.0622(16) Uani 1 1 d . . . . .
H5 H 0.927587 0.340002 0.377546 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2267(6) 0.30118(19) 0.5417(5) 0.0645(17) Uani 1 1 d . . . . .
H44 H 0.167491 0.286762 0.496298 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2206(5) 0.43106(18) 0.6052(6) 0.0634(16) Uani 1 1 d . . . . .
H48A H 0.155240 0.423133 0.550024 0.076 Uiso 1 1 calc R U . . .
H48B H 0.192864 0.422395 0.667999 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9419(7) 0.2583(2) 0.7557(5) 0.0723(19) Uani 1 1 d . . . . .
H9 H 0.919773 0.230233 0.751878 0.087 Uiso 1 1 calc R U . . .
C11 C 1.0950(7) 0.3103(2) 0.7956(6) 0.076(2) Uani 1 1 d . . . . .
H11 H 1.178259 0.318073 0.819532 0.091 Uiso 1 1 calc R U . . .
C54 C 0.5247(8) 0.3280(2) 1.1198(5) 0.077(2) Uani 1 1 d . . . . .
H54 H 0.447058 0.334396 1.140244 0.092 Uiso 1 1 calc R U . . .
C10 C 1.0628(8) 0.2695(2) 0.7908(6) 0.083(2) Uani 1 1 d . . . . .
H10 H 1.123557 0.249243 0.811562 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2860(13) . ?
Cu1 P1 2.2916(14) . ?
Cu1 N2 2.156(4) . ?
Cu1 N1 2.115(4) . ?
P2 C20 1.827(5) . ?
P2 C31 1.832(5) . ?
P2 C25 1.819(5) . ?
P1 C13 1.830(5) . ?
P1 C1 1.824(5) . ?
P1 C7 1.820(6) . ?
P3 F1 1.594(3) . ?
P3 F4 1.580(3) . ?
P3 F6 1.592(3) . ?
P3 F3 1.596(4) . ?
P3 F2 1.588(3) . ?
P3 F5 1.582(3) . ?
O1 C19 1.403(5) . ?
O1 C14 1.393(5) . ?
N2 C42 1.358(6) . ?
N2 C46 1.348(6) . ?
N1 C41 1.364(6) . ?
N1 C37 1.341(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(6) . ?
C32 C33 1.379(7) . ?
C20 C19 1.403(6) . ?
C20 C21 1.396(6) . ?
C19 C24 1.371(6) . ?
C31 C36 1.400(6) . ?
C41 C42 1.476(7) . ?
C41 C40 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(7) . ?
C13 C14 1.394(6) . ?
C13 C18 1.399(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C14 C15 1.376(7) . ?
C25 C26 1.395(7) . ?
C25 C30 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(7) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.388(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(7) . ?
C1 C2 1.380(7) . ?
C1 C6 1.396(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(7) . ?
C42 C43 1.378(7) . ?
C34 H34 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C37 C51 1.498(7) . ?
C37 C38 1.390(7) . ?
C7 C8 1.388(8) . ?
C7 C12 1.396(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C29 C28 1.373(8) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(8) . ?
C46 C47 1.498(7) . ?
C46 C45 1.390(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(8) . ?
C16 H16 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.387(8) . ?
C27 H27 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.535(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.528(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(9) . ?
C49 C50 1.194(8) . ?
C49 C48 1.455(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.477(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(8) . ?
C39 H39 0.9500 . ?
C53 C54 1.179(10) . ?
C50 H50 0.9500 . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(10) . ?
C54 H54 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 108.08(5) . . ?
N2 Cu1 P2 111.99(12) . . ?
N2 Cu1 P1 123.83(11) . . ?
N1 Cu1 P2 120.55(11) . . ?
N1 Cu1 P1 111.81(12) . . ?
N1 Cu1 N2 78.99(15) . . ?
C20 P2 Cu1 116.01(15) . . ?
C20 P2 C31 102.0(2) . . ?
C31 P2 Cu1 119.76(15) . . ?
C25 P2 Cu1 110.59(15) . . ?
C25 P2 C20 102.1(2) . . ?
C25 P2 C31 104.4(2) . . ?
C13 P1 Cu1 111.89(15) . . ?
C1 P1 Cu1 119.33(17) . . ?
C1 P1 C13 102.0(2) . . ?
C7 P1 Cu1 115.76(18) . . ?
C7 P1 C13 103.9(2) . . ?
C7 P1 C1 101.9(2) . . ?
F1 P3 F3 89.9(2) . . ?
F4 P3 F1 89.21(19) . . ?
F4 P3 F6 91.2(2) . . ?
F4 P3 F3 90.1(2) . . ?
F4 P3 F2 90.3(2) . . ?
F4 P3 F5 179.2(2) . . ?
F6 P3 F1 179.3(2) . . ?
F6 P3 F3 89.5(2) . . ?
F2 P3 F1 90.3(2) . . ?
F2 P3 F6 90.2(2) . . ?
F2 P3 F3 179.5(2) . . ?
F5 P3 F1 90.0(2) . . ?
F5 P3 F6 89.6(2) . . ?
F5 P3 F3 90.1(2) . . ?
F5 P3 F2 89.5(2) . . ?
C14 O1 C19 119.0(4) . . ?
C42 N2 Cu1 111.2(3) . . ?
C46 N2 Cu1 129.2(3) . . ?
C46 N2 C42 118.6(4) . . ?
C41 N1 Cu1 113.0(3) . . ?
C37 N1 Cu1 128.3(3) . . ?
C37 N1 C41 118.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C19 C20 P2 119.8(3) . . ?
C21 C20 P2 123.3(4) . . ?
C21 C20 C19 116.7(4) . . ?
C20 C19 O1 118.8(4) . . ?
C24 C19 O1 118.3(4) . . ?
C24 C19 C20 122.4(4) . . ?
C32 C31 P2 120.4(4) . . ?
C32 C31 C36 118.4(4) . . ?
C36 C31 P2 121.3(4) . . ?
N1 C41 C42 117.1(4) . . ?
N1 C41 C40 122.0(5) . . ?
C40 C41 C42 120.8(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C14 C13 P1 118.7(4) . . ?
C14 C13 C18 117.0(5) . . ?
C18 C13 P1 123.8(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
O1 C14 C13 115.1(4) . . ?
C15 C14 O1 122.4(4) . . ?
C15 C14 C13 122.5(4) . . ?
C26 C25 P2 123.7(4) . . ?
C30 C25 P2 117.6(4) . . ?
C30 C25 C26 118.7(5) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 119.5(5) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C2 C1 P1 119.2(4) . . ?
C2 C1 C6 118.4(5) . . ?
C6 C1 P1 122.3(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
N2 C42 C41 116.7(4) . . ?
N2 C42 C43 121.6(5) . . ?
C43 C42 C41 121.6(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
N1 C37 C51 117.2(4) . . ?
N1 C37 C38 121.3(5) . . ?
C38 C37 C51 121.5(5) . . ?
C8 C7 P1 118.5(5) . . ?
C8 C7 C12 118.9(5) . . ?
C12 C7 P1 122.6(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
N2 C46 C47 118.9(4) . . ?
N2 C46 C45 121.4(5) . . ?
C45 C46 C47 119.6(5) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C37 C51 H51A 108.9 . . ?
C37 C51 H51B 108.9 . . ?
C37 C51 C52 113.3(5) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.5(4) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C50 C49 C48 178.1(7) . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.8(5) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C40 C39 H39 120.8 . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 H39 120.8 . . ?
C54 C53 C52 179.0(7) . . ?
C49 C50 H50 180.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C45 C44 H44 120.7 . . ?
C43 C44 C45 118.6(5) . . ?
C43 C44 H44 120.7 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 C47 112.6(5) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C53 C54 H54 180.0 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C20 C19 47.2(4) . . . . ?
Cu1 P2 C20 C21 -128.2(4) . . . . ?
Cu1 P2 C31 C32 13.1(4) . . . . ?
Cu1 P2 C31 C36 -166.6(3) . . . . ?
Cu1 P2 C25 C26 -132.7(4) . . . . ?
Cu1 P2 C25 C30 47.3(4) . . . . ?
Cu1 P1 C13 C14 48.3(4) . . . . ?
Cu1 P1 C13 C18 -123.0(4) . . . . ?
Cu1 P1 C1 C2 25.8(5) . . . . ?
Cu1 P1 C1 C6 -157.2(4) . . . . ?
Cu1 P1 C7 C8 53.4(5) . . . . ?
Cu1 P1 C7 C12 -128.6(4) . . . . ?
Cu1 N2 C42 C41 18.3(5) . . . . ?
Cu1 N2 C42 C43 -164.0(5) . . . . ?
Cu1 N2 C46 C47 -19.3(7) . . . . ?
Cu1 N2 C46 C45 162.7(4) . . . . ?
Cu1 N1 C41 C42 -3.3(6) . . . . ?
Cu1 N1 C41 C40 -179.7(4) . . . . ?
Cu1 N1 C37 C51 3.7(7) . . . . ?
Cu1 N1 C37 C38 -177.5(4) . . . . ?
P2 C20 C19 O1 -2.3(6) . . . . ?
P2 C20 C19 C24 -174.1(4) . . . . ?
P2 C20 C21 C22 175.3(4) . . . . ?
P2 C31 C36 C35 -178.9(4) . . . . ?
P2 C25 C26 C27 -179.5(4) . . . . ?
P2 C25 C30 C29 178.3(4) . . . . ?
P1 C13 C14 O1 13.9(6) . . . . ?
P1 C13 C14 C15 -167.8(4) . . . . ?
P1 C13 C18 C17 168.7(4) . . . . ?
P1 C1 C2 C3 177.1(4) . . . . ?
P1 C1 C6 C5 -177.5(5) . . . . ?
P1 C7 C8 C9 177.0(5) . . . . ?
P1 C7 C12 C11 -177.1(5) . . . . ?
O1 C19 C24 C23 -173.7(4) . . . . ?
O1 C14 C15 C16 176.3(4) . . . . ?
N2 C42 C43 C44 -2.0(9) . . . . ?
N2 C46 C47 C48 -122.6(5) . . . . ?
N2 C46 C45 C44 0.6(9) . . . . ?
N1 C41 C42 N2 -10.6(7) . . . . ?
N1 C41 C42 C43 171.7(5) . . . . ?
N1 C41 C40 C39 -2.5(9) . . . . ?
N1 C37 C51 C52 135.6(5) . . . . ?
N1 C37 C38 C39 -2.3(9) . . . . ?
C32 C31 C36 C35 1.4(7) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C20 P2 C31 C32 142.7(4) . . . . ?
C20 P2 C31 C36 -37.0(4) . . . . ?
C20 P2 C25 C26 103.3(4) . . . . ?
C20 P2 C25 C30 -76.8(4) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C19 O1 C14 C13 -149.5(4) . . . . ?
C19 O1 C14 C15 32.2(6) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C31 P2 C20 C19 -84.7(4) . . . . ?
C31 P2 C20 C21 99.9(4) . . . . ?
C31 P2 C25 C26 -2.6(5) . . . . ?
C31 P2 C25 C30 177.3(4) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C31 C36 C35 C34 -0.3(7) . . . . ?
C41 N1 C37 C51 -178.6(5) . . . . ?
C41 N1 C37 C38 0.2(8) . . . . ?
C41 C42 C43 C44 175.5(6) . . . . ?
C41 C40 C39 C38 0.4(9) . . . . ?
C36 C35 C34 C33 -0.3(8) . . . . ?
C13 P1 C1 C2 -98.0(4) . . . . ?
C13 P1 C1 C6 79.0(5) . . . . ?
C13 P1 C7 C8 176.4(4) . . . . ?
C13 P1 C7 C12 -5.5(5) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C13 C18 C17 C16 -0.7(8) . . . . ?
C21 C20 C19 O1 173.4(4) . . . . ?
C21 C20 C19 C24 1.6(7) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C14 O1 C19 C20 77.6(5) . . . . ?
C14 O1 C19 C24 -110.3(5) . . . . ?
C14 C13 C18 C17 -2.7(7) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C25 P2 C20 C19 167.6(4) . . . . ?
C25 P2 C20 C21 -7.8(5) . . . . ?
C25 P2 C31 C32 -111.3(4) . . . . ?
C25 P2 C31 C36 69.0(4) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C22 C23 C24 C19 0.9(8) . . . . ?
C33 C32 C31 P2 178.4(4) . . . . ?
C33 C32 C31 C36 -1.9(7) . . . . ?
C18 C13 C14 O1 -174.2(4) . . . . ?
C18 C13 C14 C15 4.1(7) . . . . ?
C18 C17 C16 C15 3.0(8) . . . . ?
C1 P1 C13 C14 177.0(4) . . . . ?
C1 P1 C13 C18 5.7(5) . . . . ?
C1 P1 C7 C8 -77.8(5) . . . . ?
C1 P1 C7 C12 100.3(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 C6 C5 C4 0.7(10) . . . . ?
C26 C25 C30 C29 -1.8(8) . . . . ?
C42 N2 C46 C47 173.1(5) . . . . ?
C42 N2 C46 C45 -5.0(8) . . . . ?
C42 C41 C40 C39 -178.9(5) . . . . ?
C42 C43 C44 C45 -2.4(10) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C37 N1 C41 C42 178.7(4) . . . . ?
C37 N1 C41 C40 2.2(8) . . . . ?
C37 C51 C52 C53 -53.9(7) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C7 P1 C13 C14 -77.3(4) . . . . ?
C7 P1 C13 C18 111.4(4) . . . . ?
C7 P1 C1 C2 154.8(4) . . . . ?
C7 P1 C1 C6 -28.2(5) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
C7 C12 C11 C10 -0.5(11) . . . . ?
C29 C28 C27 C26 -0.7(9) . . . . ?
C30 C25 C26 C27 0.5(8) . . . . ?
C30 C29 C28 C27 -0.6(9) . . . . ?
C46 N2 C42 C41 -171.9(4) . . . . ?
C46 N2 C42 C43 5.7(8) . . . . ?
C46 C47 C48 C49 176.9(5) . . . . ?
C46 C45 C44 C43 3.1(10) . . . . ?
C28 C29 C30 C25 1.9(8) . . . . ?
C40 C41 C42 N2 165.9(5) . . . . ?
C40 C41 C42 C43 -11.8(8) . . . . ?
C51 C37 C38 C39 176.5(6) . . . . ?
C47 C46 C45 C44 -177.5(6) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C8 C7 C12 C11 0.9(9) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C45 C46 C47 C48 55.5(7) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C12 C7 C8 C9 -1.2(9) . . . . ?
C12 C11 C10 C9 0.2(12) . . . . ?
C38 C37 C51 C52 -43.2(7) . . . . ?


_olex2_date_sample_data_collection 2022-11-17
_olex2_date_sample_submission    2022-10-18
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id SCD010
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   5.6
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.017
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 146.3
_STOE_evaluation_LANA_max_2theta_desired 146.3
_STOE_evaluation_LANA_mean_redundancy 5.9
_STOE_evaluation_LANA_number_refls_after_OR 56159
_STOE_evaluation_LANA_number_refls_outliers 18708
_STOE_evaluation_LANA_number_refls_total 74867
_STOE_evaluation_LANA_number_refls_unique 9445
_STOE_evaluation_LANA_number_refls_written 56159
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.0   29.6   45.2   60.8   76.4   92.0  107.6  123.2  138.8
#----------------------------------------------------------------------------
<Resolution>    5.21   2.86   1.98   1.48   1.25   1.07   0.95   0.88   0.83
N(total)         159   1259   2930   8184  15434  16413  11580  12460   6448
<Redundancy>     1.9    3.0    3.4    6.1    8.6    7.8    5.1    5.7    4.1
Complet. [%%]    96.0  100.0  100.0  100.0  100.0  100.0   99.7   99.3   89.1
<I/sigma>      220.2  101.0   58.8   31.4   21.1   16.3   11.0    7.0    3.8
R(int)         0.020  0.032  0.028  0.038  0.036  0.040  0.072  0.178  0.274
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SCD010_150K
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '4.9 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '3.1 h'
_STOE_measurement_total_frame_number 2318
_STOE_measurement_total_run_number 22
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_scd035_150k
_database_code_depnum_ccdc_archive 'CCDC 2247206'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deyanira.schaad@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C50 H40 Cu F6 N2 O P3'
_chemical_formula_weight         955.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8302(4)
_cell_length_b                   11.9965(4)
_cell_length_c                   17.2894(6)
_cell_angle_alpha                98.862(3)
_cell_angle_beta                 95.289(3)
_cell_angle_gamma                102.775(3)
_cell_volume                     2145.90(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50036
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.57
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.1034
_exptl_absorpt_correction_T_min  0.0258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 5 30 0.2671
-1 -10 -3 0.4622
5 24 -30 0.3524
4 -15 11 0.2953
-13 0 -30 0.6079
-3 30 17 0.3124
-1 2 -30 0.3389
5 -1 15 0.7107
-2 15 -11 0.3068
-1 -3 5 0.3604
7 -6 -15 0.3840

_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.180
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.884
_diffrn_reflns_theta_min         3.841
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
 3640 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6386
_reflns_number_total             8373
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C25(H25), C46(H46), C24(H24), C47(H47), C29(H29),
 C31(H31), C48(H48), C2(H2), C10(H10), C35(H35), C16(H16), C22(H22), C36(H36),
 C4(H4), C37(H37), C7(H7), C20(H20), C50(H50), C18(H18), C26(H26), C3(H3),
 C17(H17), C30(H30), C9(H9), C8(H8), C40(H40), C23(H23), C49(H49), C19(H19),
 C41(H41), C44(H44), C42(H42), C43(H43)
2.c :
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66213(7) 0.68939(7) 0.72243(5) 0.0474(3) Uani 1 1 d . . . . .
P1 P 0.51943(13) 0.75284(13) 0.65042(9) 0.0480(3) Uani 1 1 d . . . . .
P2 P 0.68720(14) 0.78025(13) 0.85129(9) 0.0491(4) Uani 1 1 d . . . . .
P3 P 1.12581(15) 0.26069(15) 0.77603(11) 0.0597(4) Uani 1 1 d . . . . .
F1 F 0.9961(3) 0.2413(3) 0.7182(2) 0.0710(10) Uani 1 1 d . . . . .
O1 O 0.4081(3) 0.6796(3) 0.7888(2) 0.0482(9) Uani 1 1 d . . . . .
F4 F 1.1842(3) 0.1926(3) 0.7068(2) 0.0696(10) Uani 1 1 d . . . . .
F6 F 1.1816(4) 0.3786(3) 0.7461(3) 0.0780(12) Uani 1 1 d . . . . .
F3 F 1.2547(4) 0.2791(4) 0.8329(2) 0.0827(12) Uani 1 1 d . . . . .
F2 F 1.0696(4) 0.1414(4) 0.8033(3) 0.0865(13) Uani 1 1 d . . . . .
N1 N 0.8399(4) 0.6575(4) 0.6979(3) 0.0467(10) Uani 1 1 d . . . . .
N2 N 0.6271(4) 0.5130(4) 0.7247(3) 0.0493(11) Uani 1 1 d . . . . .
F5 F 1.0659(4) 0.3291(4) 0.8422(3) 0.0914(14) Uani 1 1 d . . . . .
C27 C 0.4295(5) 0.8321(5) 0.7142(3) 0.0490(13) Uani 1 1 d . . . . .
C5 C 0.8468(5) 0.5474(5) 0.7042(3) 0.0464(12) Uani 1 1 d . . . . .
C1 C 0.9451(5) 0.7355(5) 0.6891(3) 0.0472(12) Uani 1 1 d . . . . .
C45 C 0.6950(5) 0.9364(5) 0.8733(3) 0.0505(13) Uani 1 1 d . . . . .
C6 C 0.7275(5) 0.4665(5) 0.7122(3) 0.0498(13) Uani 1 1 d . . . . .
C34 C 0.3441(6) 0.6019(5) 0.9020(4) 0.0532(14) Uani 1 1 d . . . . .
H34 H 0.261574 0.568181 0.873578 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4380(5) 0.6660(5) 0.8670(3) 0.0507(13) Uani 1 1 d . . . . .
C28 C 0.3855(5) 0.7884(5) 0.7791(3) 0.0498(13) Uani 1 1 d . . . . .
C32 C 0.4016(5) 0.9381(5) 0.7020(4) 0.0521(13) Uani 1 1 d . . . . .
H32 H 0.429868 0.971394 0.658417 0.063 Uiso 1 1 calc R U . . .
C38 C 0.5622(5) 0.7134(5) 0.9053(3) 0.0512(13) Uani 1 1 d . . . . .
C25 C 0.7291(6) 1.0359(6) 0.5772(4) 0.0595(15) Uani 1 1 d . . . . .
H25 H 0.781842 1.109535 0.601763 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7760(6) 1.0106(5) 0.8359(4) 0.0560(14) Uani 1 1 d . . . . .
H46 H 0.832972 0.980630 0.804576 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7169(6) 1.0019(6) 0.4965(4) 0.0614(16) Uani 1 1 d . . . . .
H24 H 0.762174 1.051520 0.465367 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3903(5) 0.6487(5) 0.5853(3) 0.0501(13) Uani 1 1 d . . . . .
C47 C 0.7765(6) 1.1263(5) 0.8427(4) 0.0565(14) Uani 1 1 d . . . . .
H47 H 0.834123 1.175594 0.817130 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3176(5) 0.8429(5) 0.8298(4) 0.0528(13) Uani 1 1 d . . . . .
H29 H 0.288298 0.809473 0.873103 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3337(6) 0.9943(5) 0.7526(4) 0.0573(15) Uani 1 1 d . . . . .
H31 H 0.315231 1.065243 0.743249 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6926(6) 1.1706(6) 0.8869(4) 0.0569(14) Uani 1 1 d . . . . .
H48 H 0.689834 1.249855 0.890609 0.068 Uiso 1 1 calc R U . . .
C2 C 1.0610(6) 0.7059(5) 0.6860(4) 0.0561(14) Uani 1 1 d . . . . .
H2 H 1.134232 0.761653 0.678702 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5161(5) 0.4434(5) 0.7339(4) 0.0518(13) Uani 1 1 d . . . . .
H10 H 0.445742 0.476848 0.742572 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5848(5) 0.8548(5) 0.5878(4) 0.0518(13) Uani 1 1 d . . . . .
C13 C 0.9749(6) 0.8523(6) 0.5439(4) 0.0583(15) Uani 1 1 d . . . . .
C35 C 0.3716(6) 0.5872(5) 0.9790(4) 0.0596(15) Uani 1 1 d . . . . .
H35 H 0.307889 0.542633 1.003593 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3924(6) 0.5313(5) 0.5680(4) 0.0579(15) Uani 1 1 d . . . . .
H16 H 0.464677 0.506831 0.588141 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5717(6) 0.8221(5) 0.5064(4) 0.0556(14) Uani 1 1 d . . . . .
H22 H 0.517161 0.749615 0.481317 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9321(5) 0.8557(5) 0.6845(4) 0.0544(14) Uani 1 1 d . . . . .
H11A H 0.959460 0.904298 0.737633 0.065 Uiso 1 1 calc R U . . .
H11B H 0.840652 0.852768 0.670153 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4919(6) 0.6376(5) 1.0204(4) 0.0574(15) Uani 1 1 d . . . . .
H36 H 0.509415 0.629841 1.073896 0.069 Uiso 1 1 calc R U . . .
C4 C 0.9610(5) 0.5142(5) 0.7029(4) 0.0555(14) Uani 1 1 d . . . . .
H4 H 0.964758 0.437300 0.708309 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5871(6) 0.6994(5) 0.9839(4) 0.0551(14) Uani 1 1 d . . . . .
H37 H 0.669661 0.732494 1.012516 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7157(6) 0.3478(5) 0.7077(4) 0.0596(15) Uani 1 1 d . . . . .
H7 H 0.786598 0.315560 0.697797 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2850(5) 0.6821(5) 0.5514(4) 0.0539(14) Uani 1 1 d . . . . .
H20 H 0.282854 0.761728 0.560526 0.065 Uiso 1 1 calc R U . . .
C50 C 0.6144(6) 0.9823(5) 0.9200(4) 0.0559(14) Uani 1 1 d . . . . .
H50 H 0.560156 0.934307 0.948123 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1864(6) 0.4850(6) 0.4913(4) 0.0585(15) Uani 1 1 d . . . . .
H18 H 0.115757 0.429177 0.460695 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6643(5) 0.9628(5) 0.6227(4) 0.0532(13) Uani 1 1 d . . . . .
H26 H 0.674117 0.986490 0.678341 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0701(5) 0.5942(6) 0.6937(4) 0.0594(15) Uani 1 1 d . . . . .
H3 H 1.149594 0.573148 0.692700 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8321(6) 0.7587(5) 0.9029(3) 0.0551(14) Uani 1 1 d . . . . .
C17 C 0.2903(6) 0.4499(6) 0.5218(4) 0.0610(16) Uani 1 1 d . . . . .
H17 H 0.292283 0.370240 0.511408 0.073 Uiso 1 1 calc R U . . .
C12 C 1.0085(6) 0.9157(6) 0.6254(4) 0.0583(15) Uani 1 1 d . . . . .
H12A H 0.993576 0.994508 0.627386 0.070 Uiso 1 1 calc R U . . .
H12B H 1.100649 0.924404 0.641777 0.070 Uiso 1 1 calc R U . . .
C30 C 0.2926(6) 0.9475(6) 0.8167(4) 0.0599(15) Uani 1 1 d . . . . .
H30 H 0.247208 0.986997 0.851802 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4993(6) 0.3246(5) 0.7314(4) 0.0580(15) Uani 1 1 d . . . . .
H9 H 0.419864 0.277916 0.739018 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6013(6) 0.2765(5) 0.7174(4) 0.0627(16) Uani 1 1 d . . . . .
H8 H 0.593013 0.195415 0.714506 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8402(6) 0.6432(6) 0.9001(4) 0.0585(15) Uani 1 1 d . . . . .
H40 H 0.768365 0.581832 0.877447 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6392(6) 0.8961(6) 0.4612(4) 0.0610(15) Uani 1 1 d . . . . .
H23 H 0.631074 0.872767 0.405568 0.073 Uiso 1 1 calc R U . . .
C49 C 0.6134(6) 1.0988(5) 0.9254(4) 0.0601(15) Uani 1 1 d . . . . .
H49 H 0.556573 1.129301 0.956554 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1842(6) 0.6016(6) 0.5048(4) 0.0583(15) Uani 1 1 d . . . . .
H19 H 0.113566 0.625875 0.482190 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9511(6) 0.6175(6) 0.9299(4) 0.0619(16) Uani 1 1 d . . . . .
H41 H 0.955762 0.538920 0.927633 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9372(6) 0.8470(6) 0.9348(4) 0.0630(16) Uani 1 1 d . . . . .
H44 H 0.933583 0.925710 0.936255 0.076 Uiso 1 1 calc R U . . .
C42 C 1.0552(6) 0.7067(6) 0.9629(4) 0.0689(18) Uani 1 1 d . . . . .
H42 H 1.131561 0.689790 0.984317 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9484(7) 0.8045(6) 0.4780(5) 0.0696(18) Uani 1 1 d . . . . .
H14 H 0.926821 0.765675 0.424612 0.084 Uiso 1 1 calc R U . . .
C43 C 1.0482(6) 0.8208(6) 0.9648(4) 0.0698(18) Uani 1 1 d . . . . .
H43 H 1.120504 0.881914 0.986978 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2306(16) . ?
Cu1 P2 2.2879(17) . ?
Cu1 N1 2.111(4) . ?
Cu1 N2 2.073(5) . ?
P1 C27 1.832(6) . ?
P1 C15 1.813(6) . ?
P1 C21 1.825(6) . ?
P2 C45 1.835(6) . ?
P2 C38 1.825(6) . ?
P2 C39 1.822(6) . ?
P3 F1 1.597(4) . ?
P3 F4 1.602(4) . ?
P3 F6 1.593(4) . ?
P3 F3 1.584(4) . ?
P3 F2 1.586(4) . ?
P3 F5 1.576(4) . ?
O1 C33 1.403(7) . ?
O1 C28 1.412(6) . ?
N1 C5 1.360(7) . ?
N1 C1 1.343(6) . ?
N2 C6 1.347(7) . ?
N2 C10 1.342(7) . ?
C27 C28 1.389(8) . ?
C27 C32 1.412(8) . ?
C5 C6 1.466(7) . ?
C5 C4 1.382(7) . ?
C1 C2 1.381(7) . ?
C1 C11 1.493(8) . ?
C45 C46 1.385(8) . ?
C45 C50 1.386(8) . ?
C6 C7 1.390(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(8) . ?
C34 C35 1.384(9) . ?
C33 C38 1.397(8) . ?
C28 C29 1.376(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(8) . ?
C38 C37 1.405(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(9) . ?
C25 C26 1.385(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
C15 C16 1.400(8) . ?
C15 C20 1.398(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(8) . ?
C21 C22 1.387(8) . ?
C21 C26 1.398(8) . ?
C13 C12 1.466(9) . ?
C13 C14 1.173(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(8) . ?
C37 H37 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(8) . ?
C18 C19 1.388(9) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C39 C40 1.401(8) . ?
C39 C44 1.376(8) . ?
C17 H17 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.378(8) . ?
C8 H8 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.379(8) . ?
C23 H23 0.9500 . ?
C49 H49 0.9500 . ?
C19 H19 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.379(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(9) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 109.95(6) . . ?
N1 Cu1 P1 130.47(14) . . ?
N1 Cu1 P2 107.61(13) . . ?
N2 Cu1 P1 118.15(13) . . ?
N2 Cu1 P2 106.00(14) . . ?
N2 Cu1 N1 79.81(18) . . ?
C27 P1 Cu1 110.68(19) . . ?
C15 P1 Cu1 119.52(19) . . ?
C15 P1 C27 100.8(3) . . ?
C15 P1 C21 103.8(3) . . ?
C21 P1 Cu1 115.78(19) . . ?
C21 P1 C27 104.3(3) . . ?
C45 P2 Cu1 119.2(2) . . ?
C38 P2 Cu1 112.3(2) . . ?
C38 P2 C45 105.0(3) . . ?
C39 P2 Cu1 109.1(2) . . ?
C39 P2 C45 106.7(3) . . ?
C39 P2 C38 103.2(3) . . ?
F1 P3 F4 89.7(2) . . ?
F6 P3 F1 90.1(2) . . ?
F6 P3 F4 88.9(2) . . ?
F3 P3 F1 179.5(3) . . ?
F3 P3 F4 89.8(2) . . ?
F3 P3 F6 90.1(2) . . ?
F3 P3 F2 90.8(2) . . ?
F2 P3 F1 89.1(2) . . ?
F2 P3 F4 89.8(2) . . ?
F2 P3 F6 178.4(3) . . ?
F5 P3 F1 88.8(2) . . ?
F5 P3 F4 178.3(3) . . ?
F5 P3 F6 90.2(3) . . ?
F5 P3 F3 91.7(3) . . ?
F5 P3 F2 91.1(3) . . ?
C33 O1 C28 115.8(4) . . ?
C5 N1 Cu1 112.0(3) . . ?
C1 N1 Cu1 127.4(4) . . ?
C1 N1 C5 119.8(4) . . ?
C6 N2 Cu1 114.2(4) . . ?
C10 N2 Cu1 126.7(4) . . ?
C10 N2 C6 119.1(5) . . ?
C28 C27 P1 119.8(4) . . ?
C28 C27 C32 116.6(5) . . ?
C32 C27 P1 123.7(4) . . ?
N1 C5 C6 116.7(5) . . ?
N1 C5 C4 121.2(5) . . ?
C4 C5 C6 122.1(5) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C11 117.3(5) . . ?
C2 C1 C11 121.6(5) . . ?
C46 C45 P2 118.8(4) . . ?
C46 C45 C50 118.2(6) . . ?
C50 C45 P2 122.7(4) . . ?
N2 C6 C5 116.4(5) . . ?
N2 C6 C7 120.5(5) . . ?
C7 C6 C5 123.1(5) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C33 O1 118.2(5) . . ?
C34 C33 C38 122.5(6) . . ?
C38 C33 O1 119.2(5) . . ?
C27 C28 O1 116.4(5) . . ?
C29 C28 O1 120.4(5) . . ?
C29 C28 C27 123.2(5) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C38 P2 120.2(4) . . ?
C33 C38 C37 117.2(6) . . ?
C37 C38 P2 122.4(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(6) . . ?
C47 C46 H46 119.0 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C16 C15 P1 120.7(4) . . ?
C20 C15 P1 121.5(5) . . ?
C20 C15 C16 117.7(6) . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C30 C29 H29 120.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.1(6) . . ?
C49 C48 H48 120.4 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 123.0(5) . . ?
C9 C10 H10 118.5 . . ?
C22 C21 P1 121.4(5) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 P1 119.5(5) . . ?
C14 C13 C12 178.2(7) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
C1 C11 C12 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C45 C50 H50 120.2 . . ?
C45 C50 C49 119.7(6) . . ?
C49 C50 H50 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C25 C26 C21 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C40 C39 P2 116.2(4) . . ?
C44 C39 P2 124.1(5) . . ?
C44 C39 C40 119.2(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C13 C12 C11 113.5(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C48 C49 C50 121.5(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.7(6) . . ?
C43 C44 H44 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C13 C14 H14 180.0 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 H43 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C27 C28 -43.4(5) . . . . ?
Cu1 P1 C27 C32 136.2(4) . . . . ?
Cu1 P1 C15 C16 -12.4(6) . . . . ?
Cu1 P1 C15 C20 166.9(4) . . . . ?
Cu1 P1 C21 C22 108.0(5) . . . . ?
Cu1 P1 C21 C26 -63.2(5) . . . . ?
Cu1 P2 C45 C46 -48.6(5) . . . . ?
Cu1 P2 C45 C50 125.0(5) . . . . ?
Cu1 P2 C38 C33 -34.2(5) . . . . ?
Cu1 P2 C38 C37 141.0(4) . . . . ?
Cu1 P2 C39 C40 -55.8(5) . . . . ?
Cu1 P2 C39 C44 115.8(5) . . . . ?
Cu1 N1 C5 C6 10.5(6) . . . . ?
Cu1 N1 C5 C4 -169.6(5) . . . . ?
Cu1 N1 C1 C2 169.2(4) . . . . ?
Cu1 N1 C1 C11 -9.4(8) . . . . ?
Cu1 N2 C6 C5 3.8(6) . . . . ?
Cu1 N2 C6 C7 -176.3(5) . . . . ?
Cu1 N2 C10 C9 177.2(5) . . . . ?
P1 C27 C28 O1 -3.4(7) . . . . ?
P1 C27 C28 C29 179.9(5) . . . . ?
P1 C27 C32 C31 -179.7(5) . . . . ?
P1 C15 C16 C17 176.2(5) . . . . ?
P1 C15 C20 C19 -176.9(5) . . . . ?
P1 C21 C22 C23 -170.3(5) . . . . ?
P1 C21 C26 C25 171.4(5) . . . . ?
P2 C45 C46 C47 172.6(5) . . . . ?
P2 C45 C50 C49 -171.1(5) . . . . ?
P2 C38 C37 C36 -173.4(5) . . . . ?
P2 C39 C40 C41 173.0(5) . . . . ?
P2 C39 C44 C43 -172.5(5) . . . . ?
O1 C33 C38 P2 -5.7(7) . . . . ?
O1 C33 C38 C37 178.9(5) . . . . ?
O1 C28 C29 C30 -177.4(5) . . . . ?
N1 C5 C6 N2 -9.8(8) . . . . ?
N1 C5 C6 C7 170.3(6) . . . . ?
N1 C5 C4 C3 -1.1(9) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N1 C1 C11 C12 -141.5(5) . . . . ?
N2 C6 C7 C8 -1.2(10) . . . . ?
N2 C10 C9 C8 -1.1(10) . . . . ?
C27 P1 C15 C16 -133.8(5) . . . . ?
C27 P1 C15 C20 45.5(5) . . . . ?
C27 P1 C21 C22 -130.2(5) . . . . ?
C27 P1 C21 C26 58.6(5) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C27 C32 C31 C30 0.5(9) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C5 N1 C1 C11 -178.5(5) . . . . ?
C5 C6 C7 C8 178.6(6) . . . . ?
C5 C4 C3 C2 0.0(10) . . . . ?
C1 N1 C5 C6 -178.9(5) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
C1 C11 C12 C13 58.9(7) . . . . ?
C45 P2 C38 C33 96.8(5) . . . . ?
C45 P2 C38 C37 -88.0(5) . . . . ?
C45 P2 C39 C40 174.2(5) . . . . ?
C45 P2 C39 C44 -14.2(6) . . . . ?
C45 C46 C47 C48 -1.1(10) . . . . ?
C45 C50 C49 C48 -1.4(10) . . . . ?
C6 N2 C10 C9 0.1(9) . . . . ?
C6 C5 C4 C3 178.8(6) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C34 C33 C38 P2 171.7(5) . . . . ?
C34 C33 C38 C37 -3.8(9) . . . . ?
C34 C35 C36 C37 -2.4(9) . . . . ?
C33 O1 C28 C27 142.9(5) . . . . ?
C33 O1 C28 C29 -40.3(7) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C33 C38 C37 C36 1.9(9) . . . . ?
C28 O1 C33 C34 103.0(6) . . . . ?
C28 O1 C33 C38 -79.6(6) . . . . ?
C28 C27 C32 C31 -0.1(8) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C32 C27 C28 O1 177.0(5) . . . . ?
C32 C27 C28 C29 0.2(9) . . . . ?
C32 C31 C30 C29 -1.0(9) . . . . ?
C38 P2 C45 C46 -175.5(5) . . . . ?
C38 P2 C45 C50 -1.9(6) . . . . ?
C38 P2 C39 C40 63.8(5) . . . . ?
C38 P2 C39 C44 -124.5(6) . . . . ?
C25 C24 C23 C22 0.1(10) . . . . ?
C46 C45 C50 C49 2.5(9) . . . . ?
C46 C47 C48 C49 2.2(10) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C15 P1 C27 C28 84.1(5) . . . . ?
C15 P1 C27 C32 -96.3(5) . . . . ?
C15 P1 C21 C22 -25.0(5) . . . . ?
C15 P1 C21 C26 163.8(5) . . . . ?
C15 C16 C17 C18 1.2(10) . . . . ?
C15 C20 C19 C18 0.1(10) . . . . ?
C47 C48 C49 C50 -1.0(10) . . . . ?
C2 C1 C11 C12 39.9(8) . . . . ?
C10 N2 C6 C5 -178.8(5) . . . . ?
C10 N2 C6 C7 1.1(9) . . . . ?
C10 C9 C8 C7 0.9(10) . . . . ?
C21 P1 C27 C28 -168.5(5) . . . . ?
C21 P1 C27 C32 11.1(5) . . . . ?
C21 P1 C15 C16 118.4(5) . . . . ?
C21 P1 C15 C20 -62.3(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C35 C34 C33 O1 179.9(5) . . . . ?
C35 C34 C33 C38 2.5(9) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C16 C15 C20 C19 2.4(9) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
C11 C1 C2 C3 177.4(6) . . . . ?
C4 C5 C6 N2 170.3(6) . . . . ?
C4 C5 C6 C7 -9.6(9) . . . . ?
C20 C15 C16 C17 -3.1(9) . . . . ?
C50 C45 C46 C47 -1.3(9) . . . . ?
C26 C25 C24 C23 0.9(9) . . . . ?
C26 C21 C22 C23 1.0(9) . . . . ?
C39 P2 C45 C46 75.4(5) . . . . ?
C39 P2 C45 C50 -111.0(5) . . . . ?
C39 P2 C38 C33 -151.6(5) . . . . ?
C39 P2 C38 C37 23.6(6) . . . . ?
C39 C40 C41 C42 0.1(10) . . . . ?
C39 C44 C43 C42 0.2(11) . . . . ?
C17 C18 C19 C20 -2.1(10) . . . . ?
C40 C39 C44 C43 -1.1(10) . . . . ?
C40 C41 C42 C43 -1.0(11) . . . . ?
C19 C18 C17 C16 1.4(10) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C44 C39 C40 C41 0.9(10) . . . . ?


_olex2_date_sample_data_collection 2022-09-28
_olex2_date_sample_submission    2022-09-28
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id SCD035_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   5.6
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.017
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 97.9
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 145.8
_STOE_evaluation_LANA_max_2theta_desired 145.8
_STOE_evaluation_LANA_mean_redundancy 5.1
_STOE_evaluation_LANA_number_refls_after_OR 43003
_STOE_evaluation_LANA_number_refls_outliers 11058
_STOE_evaluation_LANA_number_refls_total 54061
_STOE_evaluation_LANA_number_refls_unique 8380
_STOE_evaluation_LANA_number_refls_written 43003
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.3   29.9   45.5   61.1   76.7   92.3  107.9  123.5  139.1
#----------------------------------------------------------------------------
<Resolution>    5.33   2.85   1.96   1.47   1.24   1.07   0.95   0.88   0.83
N(total)          85    782   2093   6384  11288  11542   8508   8812   4567
<Redundancy>     1.4    2.3    2.8    5.4    7.4    6.5    4.5    4.9    3.8
Complet. [%%]    86.4  100.0  100.0  100.0  100.0   99.8   99.0   98.3   88.7
<I/sigma>      142.6   63.0   34.0   17.3   11.4    8.7    5.5    2.9    1.1
R(int)         0.022  0.038  0.036  0.047  0.044  0.055  0.105  0.233  0.432
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SCD035_150K
_STOE_measurement_max_exposure_per_frame '6.0 s'
_STOE_measurement_mean_exposure_per_frame '5.9 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '5.9 h'
_STOE_measurement_total_frame_number 3640
_STOE_measurement_total_run_number 34
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_scd036_150k
_database_code_depnum_ccdc_archive 'CCDC 2247207'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deyanira.schaad@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H44 Cu N2 O P2, F6 P, 1.5[CH2Cl2]'
_chemical_formula_sum            'C54.50 H47 Cl3 Cu F6 N2 O P3'
_chemical_formula_weight         1122.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9817(8)
_cell_length_b                   15.1190(8)
_cell_length_c                   18.4780(12)
_cell_angle_alpha                112.459(3)
_cell_angle_beta                 93.961(3)
_cell_angle_gamma                108.337(5)
_cell_volume                     2627.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47791
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.2836
_exptl_absorpt_correction_T_min  0.1307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 12 -30 0.1214
3 -17 30 0.1335
-13 -8 -30 0.0850
11 6 30 0.0800
-2 9 -15 0.1339
-1 -5 10 0.0800

_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.160
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55621
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.882
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
 3775 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7323
_reflns_number_total             10279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00182(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C43(H43), C10(H10), C47(H47), C32(H32), C35(H35), C30(H30),
 C49(H49), C31(H31), C53(H53), C44(H44), C45(H45), C9(H9), C51(H51), C36(H36),
 C46(H46), C16(H16), C22(H22), C2(H2), C50(H50), C7(H7), C20(H20), C52(H52),
 C4(H4), C8(H8), C17(H17), C26(H26), C18(H18), C19(H19), C23(H23), C3(H3),
 C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
2.d :
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19163(7) -0.33521(6) 0.33222(5) 0.0495(2) Uani 1 1 d . . . . .
P2 P 0.03714(13) -0.31254(10) 0.40429(8) 0.0492(3) Uani 1 1 d . . . . .
P1 P 0.11654(13) -0.39591(11) 0.19824(8) 0.0498(3) Uani 1 1 d . . . . .
P3 P 0.33474(15) 0.14672(13) 0.34048(11) 0.0637(4) Uani 1 1 d . . . . .
O1 O -0.1126(3) -0.4783(3) 0.2523(2) 0.0486(8) Uani 1 1 d . . . . .
F1 F 0.2033(3) 0.1002(3) 0.2740(2) 0.0829(11) Uani 1 1 d . . . . .
F4 F 0.4687(3) 0.1945(3) 0.4051(2) 0.0844(11) Uani 1 1 d . . . . .
N1 N 0.3186(4) -0.3982(3) 0.3649(3) 0.0500(10) Uani 1 1 d . . . . .
N2 N 0.3648(4) -0.2093(3) 0.3741(3) 0.0512(10) Uani 1 1 d . . . . .
F6 F 0.2821(4) 0.2277(3) 0.3977(3) 0.0986(14) Uani 1 1 d . . . . .
F3 F 0.3975(4) 0.2264(4) 0.3042(3) 0.1025(14) Uani 1 1 d . . . . .
F2 F 0.3906(5) 0.0693(4) 0.2822(3) 0.1146(17) Uani 1 1 d . . . . .
F5 F 0.2725(4) 0.0700(4) 0.3762(4) 0.132(2) Uani 1 1 d . . . . .
C39 C -0.1528(5) -0.5070(4) 0.3132(3) 0.0474(11) Uani 1 1 d . . . . .
C28 C -0.1038(5) -0.5584(4) 0.1846(3) 0.0483(11) Uani 1 1 d . . . . .
C27 C -0.0006(5) -0.5288(4) 0.1490(3) 0.0496(12) Uani 1 1 d . . . . .
C29 C -0.1939(5) -0.6570(4) 0.1596(3) 0.0481(11) Uani 1 1 d . . . . .
C38 C -0.0929(5) -0.4315(4) 0.3910(3) 0.0500(12) Uani 1 1 d . . . . .
C48 C -0.0469(5) -0.2400(4) 0.3761(3) 0.0501(12) Uani 1 1 d . . . . .
C42 C 0.0891(5) -0.2395(4) 0.5120(3) 0.0504(12) Uani 1 1 d . . . . .
C37 C -0.1285(5) -0.4593(4) 0.4530(3) 0.0529(12) Uani 1 1 d . . . . .
H37 H -0.089855 -0.411447 0.507288 0.064 Uiso 1 1 calc R U . . .
C34 C -0.2436(5) -0.6035(4) 0.2937(3) 0.0492(11) Uani 1 1 d . . . . .
C5 C 0.4442(5) -0.3294(4) 0.3967(3) 0.0538(12) Uani 1 1 d . . . . .
C6 C 0.4695(5) -0.2251(4) 0.4014(3) 0.0540(12) Uani 1 1 d . . . . .
C43 C 0.2168(5) -0.2127(4) 0.5505(3) 0.0521(12) Uani 1 1 d . . . . .
H43 H 0.276476 -0.234339 0.519788 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3818(5) -0.1169(4) 0.3748(3) 0.0564(13) Uani 1 1 d . . . . .
H10 H 0.307384 -0.105712 0.356679 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0019(5) -0.2065(4) 0.5590(3) 0.0525(12) Uani 1 1 d . . . . .
H47 H -0.085708 -0.222796 0.534051 0.063 Uiso 1 1 calc R U . . .
C1 C 0.2880(6) -0.4954(4) 0.3554(3) 0.0544(13) Uani 1 1 d . . . . .
C32 C 0.0123(5) -0.6063(4) 0.0824(3) 0.0556(13) Uani 1 1 d . . . . .
H32 H 0.082012 -0.590354 0.056226 0.067 Uiso 1 1 calc R U . . .
C35 C -0.2778(5) -0.6273(4) 0.3573(3) 0.0557(13) Uani 1 1 d . . . . .
H35 H -0.341148 -0.692735 0.346883 0.067 Uiso 1 1 calc R U . . .
C30 C -0.1773(5) -0.7324(4) 0.0929(3) 0.0564(13) Uani 1 1 d . . . . .
H30 H -0.235303 -0.802082 0.073618 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0246(6) -0.1357(4) 0.3999(4) 0.0602(14) Uani 1 1 d . . . . .
H49 H 0.110489 -0.105082 0.432647 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0763(6) -0.7066(4) 0.0544(3) 0.0578(13) Uani 1 1 d . . . . .
H31 H -0.068077 -0.758654 0.007987 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0308(5) -0.3255(4) 0.1680(3) 0.0527(12) Uani 1 1 d . . . . .
C53 C -0.1731(5) -0.2833(4) 0.3292(3) 0.0576(13) Uani 1 1 d . . . . .
H53 H -0.224612 -0.353841 0.313420 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2593(6) -0.1548(4) 0.6328(3) 0.0556(13) Uani 1 1 d . . . . .
H44 H 0.347587 -0.136514 0.657873 0.067 Uiso 1 1 calc R U . . .
C45 C 0.1727(6) -0.1237(4) 0.6784(3) 0.0556(13) Uani 1 1 d . . . . .
H45 H 0.201436 -0.084250 0.734757 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5031(6) -0.0376(4) 0.4010(4) 0.0609(14) Uani 1 1 d . . . . .
H9 H 0.512449 0.026329 0.399505 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2431(5) -0.3967(4) 0.1393(3) 0.0536(12) Uani 1 1 d . . . . .
C51 C -0.1512(6) -0.1203(5) 0.3286(4) 0.0647(15) Uani 1 1 d . . . . .
H51 H -0.186674 -0.080061 0.311464 0.078 Uiso 1 1 calc R U . . .
C36 C -0.2191(5) -0.5554(4) 0.4357(3) 0.0567(13) Uani 1 1 d . . . . .
H36 H -0.241999 -0.572922 0.478450 0.068 Uiso 1 1 calc R U . . .
C33 C -0.3027(5) -0.6749(4) 0.2051(3) 0.0559(13) Uani 1 1 d . . . . .
C11 C 0.1481(6) -0.5665(4) 0.3205(4) 0.0591(13) Uani 1 1 d . . . . .
H11A H 0.105697 -0.538849 0.289828 0.071 Uiso 1 1 calc R U . . .
H11B H 0.102958 -0.566495 0.365029 0.071 Uiso 1 1 calc R U . . .
C46 C 0.0446(6) -0.1504(4) 0.6415(3) 0.0584(13) Uani 1 1 d . . . . .
H46 H -0.014932 -0.130124 0.672996 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2378(5) -0.3779(5) 0.0717(3) 0.0596(14) Uani 1 1 d . . . . .
H16 H 0.164761 -0.364736 0.054107 0.072 Uiso 1 1 calc R U . . .
C22 C -0.0942(5) -0.3730(5) 0.1195(4) 0.0593(14) Uani 1 1 d . . . . .
H22 H -0.138830 -0.445256 0.100632 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3835(6) -0.5277(5) 0.3796(4) 0.0647(15) Uani 1 1 d . . . . .
H2 H 0.361146 -0.596608 0.373430 0.078 Uiso 1 1 calc R U . . .
C50 C -0.0274(6) -0.0761(5) 0.3766(4) 0.0662(16) Uani 1 1 d . . . . .
H50 H 0.022126 -0.004934 0.393718 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5926(5) -0.1478(5) 0.4305(4) 0.0621(14) Uani 1 1 d . . . . .
H7 H 0.665121 -0.158927 0.451306 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3507(6) -0.4170(5) 0.1632(4) 0.0615(14) Uani 1 1 d . . . . .
H20 H 0.356417 -0.430217 0.209419 0.074 Uiso 1 1 calc R U . . .
C52 C -0.2233(6) -0.2227(5) 0.3055(4) 0.0641(15) Uani 1 1 d . . . . .
H52 H -0.309091 -0.252610 0.272684 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5415(6) -0.3573(5) 0.4212(4) 0.0637(15) Uani 1 1 d . . . . .
H4 H 0.628802 -0.308488 0.443654 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6092(6) -0.0533(5) 0.4289(4) 0.0663(15) Uani 1 1 d . . . . .
H8 H 0.693862 -0.000201 0.447174 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3368(6) -0.3778(5) 0.0292(4) 0.0647(15) Uani 1 1 d . . . . .
H17 H 0.332355 -0.363606 -0.016514 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0936(6) -0.2202(5) 0.1938(4) 0.0656(15) Uani 1 1 d . . . . .
H26 H 0.179581 -0.186468 0.226680 0.079 Uiso 1 1 calc R U . . .
C41 C -0.3636(6) -0.7891(4) 0.1892(4) 0.0696(16) Uani 1 1 d . . . . .
H41A H -0.402594 -0.831216 0.131895 0.104 Uiso 1 1 calc R U . . .
H41B H -0.431848 -0.797948 0.220115 0.104 Uiso 1 1 calc R U . . .
H41C H -0.295172 -0.810664 0.205459 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4425(6) -0.3987(5) 0.0538(4) 0.0682(16) Uani 1 1 d . . . . .
H18 H 0.510337 -0.399517 0.024557 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4491(6) -0.4182(5) 0.1206(4) 0.0698(17) Uani 1 1 d . . . . .
H19 H 0.521576 -0.432572 0.137447 0.084 Uiso 1 1 calc R U . . .
C23 C -0.1546(6) -0.3154(5) 0.0984(4) 0.0664(16) Uani 1 1 d . . . . .
H23 H -0.240585 -0.348378 0.065528 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5108(7) -0.4574(5) 0.4127(4) 0.0723(17) Uani 1 1 d . . . . .
H3 H 0.577116 -0.477613 0.429522 0.087 Uiso 1 1 calc R U . . .
C40 C -0.4110(5) -0.6437(5) 0.1767(4) 0.0646(15) Uani 1 1 d . . . . .
H40A H -0.373190 -0.571636 0.185134 0.097 Uiso 1 1 calc R U . . .
H40B H -0.479731 -0.651690 0.207458 0.097 Uiso 1 1 calc R U . . .
H40C H -0.449110 -0.687820 0.119588 0.097 Uiso 1 1 calc R U . . .
C24 C -0.0905(7) -0.2110(5) 0.1249(4) 0.0719(17) Uani 1 1 d . . . . .
H24 H -0.131994 -0.171981 0.110334 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0335(7) -0.1634(5) 0.1726(4) 0.0736(17) Uani 1 1 d . . . . .
H25 H 0.078045 -0.091220 0.190970 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1267(7) -0.6783(5) 0.2651(4) 0.0763(18) Uani 1 1 d . . . . .
H12A H 0.161579 -0.709033 0.296301 0.092 Uiso 1 1 calc R U . . .
H12B H 0.031367 -0.718626 0.244208 0.092 Uiso 1 1 calc R U . . .
C13 C 0.1920(7) -0.6843(5) 0.1978(5) 0.0790(19) Uani 1 1 d . . . . .
C14 C 0.2446(9) -0.6874(7) 0.1441(5) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.287132 -0.689879 0.100657 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2579(14) . ?
Cu1 P1 2.2710(16) . ?
Cu1 N1 2.092(4) . ?
Cu1 N2 2.057(4) . ?
P2 C38 1.826(5) . ?
P2 C48 1.825(5) . ?
P2 C42 1.810(6) . ?
P1 C27 1.826(6) . ?
P1 C21 1.829(6) . ?
P1 C15 1.824(5) . ?
P3 F1 1.594(4) . ?
P3 F4 1.594(4) . ?
P3 F6 1.579(4) . ?
P3 F3 1.591(4) . ?
P3 F2 1.577(4) . ?
P3 F5 1.549(4) . ?
O1 C39 1.404(5) . ?
O1 C28 1.404(5) . ?
N1 C5 1.360(7) . ?
N1 C1 1.336(6) . ?
N2 C6 1.349(7) . ?
N2 C10 1.344(7) . ?
C39 C38 1.394(7) . ?
C39 C34 1.374(7) . ?
C28 C27 1.388(7) . ?
C28 C29 1.377(7) . ?
C27 C32 1.390(7) . ?
C29 C30 1.393(7) . ?
C29 C33 1.522(7) . ?
C38 C37 1.403(7) . ?
C48 C49 1.393(7) . ?
C48 C53 1.389(7) . ?
C42 C43 1.386(7) . ?
C42 C47 1.414(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.377(7) . ?
C34 C35 1.398(7) . ?
C34 C33 1.526(7) . ?
C5 C6 1.479(7) . ?
C5 C4 1.373(7) . ?
C6 C7 1.381(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(8) . ?
C1 C11 1.492(8) . ?
C1 C2 1.401(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(8) . ?
C31 H31 0.9500 . ?
C21 C22 1.386(8) . ?
C21 C26 1.386(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.388(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(8) . ?
C15 C16 1.386(7) . ?
C15 C20 1.395(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.375(8) . ?
C51 C52 1.372(8) . ?
C36 H36 0.9500 . ?
C33 C41 1.540(7) . ?
C33 C40 1.538(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(8) . ?
C46 H46 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(9) . ?
C50 H50 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(7) . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(8) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(8) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(9) . ?
C3 H3 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.465(10) . ?
C13 C14 1.176(11) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 113.40(6) . . ?
N1 Cu1 P2 117.73(12) . . ?
N1 Cu1 P1 115.33(12) . . ?
N2 Cu1 P2 113.96(13) . . ?
N2 Cu1 P1 111.95(13) . . ?
N2 Cu1 N1 80.27(17) . . ?
C38 P2 Cu1 114.70(16) . . ?
C48 P2 Cu1 110.87(16) . . ?
C48 P2 C38 105.3(2) . . ?
C42 P2 Cu1 118.48(17) . . ?
C42 P2 C38 103.9(2) . . ?
C42 P2 C48 102.1(2) . . ?
C27 P1 Cu1 115.32(17) . . ?
C27 P1 C21 103.0(2) . . ?
C21 P1 Cu1 115.78(18) . . ?
C15 P1 Cu1 114.84(18) . . ?
C15 P1 C27 103.0(2) . . ?
C15 P1 C21 103.2(2) . . ?
F4 P3 F1 178.1(2) . . ?
F6 P3 F1 89.6(2) . . ?
F6 P3 F4 91.1(2) . . ?
F6 P3 F3 88.3(3) . . ?
F3 P3 F1 88.7(2) . . ?
F3 P3 F4 89.6(2) . . ?
F2 P3 F1 90.7(2) . . ?
F2 P3 F4 88.6(2) . . ?
F2 P3 F6 177.6(3) . . ?
F2 P3 F3 89.3(3) . . ?
F5 P3 F1 91.1(3) . . ?
F5 P3 F4 90.6(3) . . ?
F5 P3 F6 90.9(3) . . ?
F5 P3 F3 179.2(3) . . ?
F5 P3 F2 91.5(3) . . ?
C39 O1 C28 114.3(4) . . ?
C5 N1 Cu1 112.8(3) . . ?
C1 N1 Cu1 126.8(4) . . ?
C1 N1 C5 120.3(5) . . ?
C6 N2 Cu1 114.5(4) . . ?
C10 N2 Cu1 126.5(4) . . ?
C10 N2 C6 119.0(5) . . ?
C38 C39 O1 114.8(4) . . ?
C34 C39 O1 119.9(5) . . ?
C34 C39 C38 125.2(5) . . ?
C27 C28 O1 114.8(4) . . ?
C29 C28 O1 119.3(4) . . ?
C29 C28 C27 125.8(5) . . ?
C28 C27 P1 118.2(4) . . ?
C28 C27 C32 116.5(5) . . ?
C32 C27 P1 124.9(4) . . ?
C28 C29 C30 115.9(5) . . ?
C28 C29 C33 118.6(4) . . ?
C30 C29 C33 125.5(5) . . ?
C39 C38 P2 118.4(4) . . ?
C39 C38 C37 116.0(5) . . ?
C37 C38 P2 125.2(4) . . ?
C49 C48 P2 116.8(4) . . ?
C53 C48 P2 124.3(4) . . ?
C53 C48 C49 118.8(5) . . ?
C43 C42 P2 120.5(4) . . ?
C43 C42 C47 118.3(5) . . ?
C47 C42 P2 121.2(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C39 C34 C35 116.9(5) . . ?
C39 C34 C33 118.1(4) . . ?
C35 C34 C33 125.0(5) . . ?
N1 C5 C6 116.4(5) . . ?
N1 C5 C4 121.0(5) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C5 116.0(5) . . ?
N2 C6 C7 121.0(5) . . ?
C7 C6 C5 123.0(5) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(5) . . ?
C44 C43 H43 119.3 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(5) . . ?
C9 C10 H10 118.6 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 119.9(5) . . ?
C46 C47 H47 120.0 . . ?
N1 C1 C11 117.4(5) . . ?
N1 C1 C2 120.9(5) . . ?
C2 C1 C11 121.7(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C22 C21 P1 122.8(4) . . ?
C26 C21 P1 118.9(4) . . ?
C26 C21 C22 118.3(5) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.5(5) . . ?
C52 C53 H53 120.3 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.8 . . ?
C16 C15 P1 123.1(4) . . ?
C16 C15 C20 118.1(5) . . ?
C20 C15 P1 118.8(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.9(5) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C29 C33 C34 107.2(4) . . ?
C29 C33 C41 111.3(5) . . ?
C29 C33 C40 108.7(4) . . ?
C34 C33 C41 112.7(5) . . ?
C34 C33 C40 108.2(5) . . ?
C40 C33 C41 108.5(5) . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
C1 C11 C12 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.6 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 H50 120.1 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.1(6) . . ?
C51 C52 H52 119.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26 119.4 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.5(5) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C14 C13 C12 178.8(8) . . ?
C13 C14 H14 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C38 C39 -47.7(4) . . . . ?
Cu1 P2 C38 C37 124.6(4) . . . . ?
Cu1 P2 C48 C49 -71.4(4) . . . . ?
Cu1 P2 C48 C53 104.7(4) . . . . ?
Cu1 P2 C42 C43 -10.3(5) . . . . ?
Cu1 P2 C42 C47 168.4(3) . . . . ?
Cu1 P1 C27 C28 46.9(4) . . . . ?
Cu1 P1 C27 C32 -126.2(4) . . . . ?
Cu1 P1 C21 C22 -126.1(4) . . . . ?
Cu1 P1 C21 C26 54.5(5) . . . . ?
Cu1 P1 C15 C16 -145.3(4) . . . . ?
Cu1 P1 C15 C20 34.6(5) . . . . ?
Cu1 N1 C5 C6 -0.9(6) . . . . ?
Cu1 N1 C5 C4 -179.6(4) . . . . ?
Cu1 N1 C1 C11 -2.3(7) . . . . ?
Cu1 N1 C1 C2 179.5(4) . . . . ?
Cu1 N2 C6 C5 0.3(6) . . . . ?
Cu1 N2 C6 C7 179.2(4) . . . . ?
Cu1 N2 C10 C9 -177.1(4) . . . . ?
P2 C38 C37 C36 -173.4(4) . . . . ?
P2 C48 C49 C50 175.4(5) . . . . ?
P2 C48 C53 C52 -174.4(4) . . . . ?
P2 C42 C43 C44 178.6(4) . . . . ?
P2 C42 C47 C46 -179.9(4) . . . . ?
P1 C27 C32 C31 174.1(4) . . . . ?
P1 C21 C22 C23 180.0(4) . . . . ?
P1 C21 C26 C25 179.9(5) . . . . ?
P1 C15 C16 C17 179.1(5) . . . . ?
P1 C15 C20 C19 -179.8(5) . . . . ?
O1 C39 C38 P2 -5.3(6) . . . . ?
O1 C39 C38 C37 -178.2(4) . . . . ?
O1 C39 C34 C35 179.2(4) . . . . ?
O1 C39 C34 C33 -2.9(7) . . . . ?
O1 C28 C27 P1 5.5(6) . . . . ?
O1 C28 C27 C32 179.2(4) . . . . ?
O1 C28 C29 C30 -179.0(4) . . . . ?
O1 C28 C29 C33 1.7(7) . . . . ?
N1 C5 C6 N2 0.4(7) . . . . ?
N1 C5 C6 C7 -178.5(5) . . . . ?
N1 C5 C4 C3 0.5(9) . . . . ?
N1 C1 C11 C12 144.3(5) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N2 C6 C7 C8 -2.2(8) . . . . ?
N2 C10 C9 C8 -1.6(9) . . . . ?
C39 O1 C28 C27 -143.3(4) . . . . ?
C39 O1 C28 C29 36.4(6) . . . . ?
C39 C38 C37 C36 -1.0(7) . . . . ?
C39 C34 C35 C36 -1.0(8) . . . . ?
C39 C34 C33 C29 37.3(6) . . . . ?
C39 C34 C33 C41 160.2(5) . . . . ?
C39 C34 C33 C40 -79.7(6) . . . . ?
C28 O1 C39 C38 143.6(4) . . . . ?
C28 O1 C39 C34 -35.8(6) . . . . ?
C28 C27 C32 C31 0.9(8) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C28 C29 C33 C34 -36.8(6) . . . . ?
C28 C29 C33 C41 -160.5(5) . . . . ?
C28 C29 C33 C40 80.0(6) . . . . ?
C27 P1 C21 C22 0.7(5) . . . . ?
C27 P1 C21 C26 -178.7(4) . . . . ?
C27 P1 C15 C16 88.5(5) . . . . ?
C27 P1 C15 C20 -91.6(5) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C27 C28 C29 C33 -178.7(5) . . . . ?
C27 C32 C31 C30 -1.7(9) . . . . ?
C29 C28 C27 P1 -174.1(4) . . . . ?
C29 C28 C27 C32 -0.4(8) . . . . ?
C29 C30 C31 C32 2.0(9) . . . . ?
C38 P2 C48 C49 164.0(4) . . . . ?
C38 P2 C48 C53 -19.9(5) . . . . ?
C38 P2 C42 C43 118.3(4) . . . . ?
C38 P2 C42 C47 -63.0(5) . . . . ?
C38 C39 C34 C35 -0.2(8) . . . . ?
C38 C39 C34 C33 177.8(5) . . . . ?
C38 C37 C36 C35 0.0(8) . . . . ?
C48 P2 C38 C39 74.5(4) . . . . ?
C48 P2 C38 C37 -113.3(5) . . . . ?
C48 P2 C42 C43 -132.4(4) . . . . ?
C48 P2 C42 C47 46.3(5) . . . . ?
C48 C49 C50 C51 -0.6(9) . . . . ?
C48 C53 C52 C51 -1.0(9) . . . . ?
C42 P2 C38 C39 -178.6(4) . . . . ?
C42 P2 C38 C37 -6.3(5) . . . . ?
C42 P2 C48 C49 55.7(5) . . . . ?
C42 P2 C48 C53 -128.2(5) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C42 C47 C46 C45 1.8(8) . . . . ?
C34 C39 C38 P2 174.1(4) . . . . ?
C34 C39 C38 C37 1.2(8) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C5 N1 C1 C11 179.8(5) . . . . ?
C5 N1 C1 C2 1.5(8) . . . . ?
C5 C6 C7 C8 176.6(5) . . . . ?
C5 C4 C3 C2 0.2(10) . . . . ?
C6 N2 C10 C9 1.4(8) . . . . ?
C6 C5 C4 C3 -178.1(5) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C43 C42 C47 C46 -1.1(8) . . . . ?
C43 C44 C45 C46 -0.1(8) . . . . ?
C10 N2 C6 C5 -178.4(5) . . . . ?
C10 N2 C6 C7 0.5(8) . . . . ?
C10 C9 C8 C7 -0.1(9) . . . . ?
C47 C42 C43 C44 -0.2(8) . . . . ?
C1 N1 C5 C6 177.3(5) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
C1 C11 C12 C13 -57.7(7) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C35 C34 C33 C29 -144.9(5) . . . . ?
C35 C34 C33 C41 -22.0(8) . . . . ?
C35 C34 C33 C40 98.0(6) . . . . ?
C30 C29 C33 C34 143.9(5) . . . . ?
C30 C29 C33 C41 20.2(8) . . . . ?
C30 C29 C33 C40 -99.3(6) . . . . ?
C49 C48 C53 C52 1.7(8) . . . . ?
C21 P1 C27 C28 -80.2(4) . . . . ?
C21 P1 C27 C32 106.7(5) . . . . ?
C21 P1 C15 C16 -18.4(6) . . . . ?
C21 P1 C15 C20 161.5(5) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C21 C26 C25 C24 -0.1(10) . . . . ?
C53 C48 C49 C50 -0.9(8) . . . . ?
C44 C45 C46 C47 -1.2(8) . . . . ?
C15 P1 C27 C28 172.8(4) . . . . ?
C15 P1 C27 C32 -0.3(5) . . . . ?
C15 P1 C21 C22 107.6(5) . . . . ?
C15 P1 C21 C26 -71.8(5) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C15 C20 C19 C18 0.4(10) . . . . ?
C33 C29 C30 C31 177.9(5) . . . . ?
C33 C34 C35 C36 -178.8(5) . . . . ?
C11 C1 C2 C3 -179.0(6) . . . . ?
C16 C15 C20 C19 0.0(9) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C22 C21 C26 C25 0.5(9) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C2 C1 C11 C12 -37.5(8) . . . . ?
C50 C51 C52 C53 -0.6(9) . . . . ?
C20 C15 C16 C17 -0.8(9) . . . . ?
C52 C51 C50 C49 1.4(9) . . . . ?
C4 C5 C6 N2 179.1(5) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.433 0.000 0.000 489.8 120.7 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2022-10-04
_olex2_date_sample_submission    2022-09-28
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id SCD036_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   5.6
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.017
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.0
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 145.8
_STOE_evaluation_LANA_max_2theta_desired 145.8
_STOE_evaluation_LANA_mean_redundancy 5.4
_STOE_evaluation_LANA_number_refls_after_OR 55625
_STOE_evaluation_LANA_number_refls_outliers 12915
_STOE_evaluation_LANA_number_refls_total 68540
_STOE_evaluation_LANA_number_refls_unique 10282
_STOE_evaluation_LANA_number_refls_written 55625
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.8   29.4   45.0   60.6   76.2   91.8  107.4  123.0  138.6
#----------------------------------------------------------------------------
<Resolution>    5.22   2.87   1.98   1.48   1.25   1.08   0.95   0.88   0.83
N(total)         140   1251   2713   7633  14469  15219   9900  11087   6128
<Redundancy>     1.7    2.8    3.0    5.4    7.9    7.1    4.4    5.2    4.0
Complet. [%%]    88.6  100.0  100.0  100.0  100.0   99.9   99.0   98.4   89.5
<I/sigma>      153.3   63.3   34.2   16.0   10.2    6.8    4.2    2.1    0.8
R(int)         0.035  0.031  0.036  0.050  0.055  0.071  0.120  0.256  0.427
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SCD036_150K
_STOE_measurement_max_exposure_per_frame '4.0 s'
_STOE_measurement_mean_exposure_per_frame '3.5 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '3.7 h'
_STOE_measurement_total_frame_number 3775
_STOE_measurement_total_run_number 35
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_scd011_150k
_database_code_depnum_ccdc_archive 'CCDC 2247208'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deyanira.schaad@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H48 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C57 H48 Cu F6 N2 O P3'
_chemical_formula_weight         1047.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0919(3)
_cell_length_b                   14.2952(3)
_cell_length_c                   20.6426(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.5210(10)
_cell_angle_gamma                90
_cell_volume                     4903.86(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    100343
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.35
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.4534
_exptl_absorpt_correction_T_min  0.3126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 10 8 0.1609
17 -30 14 0.0758
-10 2 -1 0.1372
-3 -5 -10 0.1714
30 2 9 0.1355
-2 5 -1 0.0849

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.180
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.152
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 3802 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Basel-Cu-Stoe
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8338
_reflns_number_total             9704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00259(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9704
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C12(H12A,H12B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C26(H26), C30(H30), C28(H28), C27(H27), C35(H35), C20(H20),
 C34(H34), C53(H53), C57(H57), C24(H24), C41(H41), C47(H47), C29(H29), C56(H56),
  C2(H2), C43(H43), C4(H4), C9(H9), C55(H55), C7(H7), C42(H42), C23(H23),
 C3(H3), C54(H54), C8(H8), C21(H21), C22(H22), C51(H51), C48(H48), C49(H49),
 C50(H50)
4.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
4.d :
 C18(H18), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70843(4) 0.68355(4) 0.53674(3) 0.03464(19) Uani 1 1 d . . . . .
P1 P 0.62249(6) 0.80656(7) 0.52705(5) 0.0319(2) Uani 1 1 d . . . . .
P2 P 0.79846(7) 0.65987(8) 0.63707(5) 0.0371(3) Uani 1 1 d . . . . .
P3 P 1.21873(7) 0.76883(9) 0.68253(6) 0.0423(3) Uani 1 1 d . . . . .
O1 O 0.76348(16) 0.8607(2) 0.62377(13) 0.0344(6) Uani 1 1 d . . . . .
F1 F 1.27634(17) 0.6780(2) 0.69600(15) 0.0551(7) Uani 1 1 d . . . . .
F4 F 1.14295(17) 0.7012(2) 0.66182(16) 0.0576(8) Uani 1 1 d . . . . .
F6 F 1.16163(17) 0.8582(2) 0.66804(16) 0.0542(7) Uani 1 1 d . . . . .
F3 F 1.29561(17) 0.8342(2) 0.70259(17) 0.0602(8) Uani 1 1 d . . . . .
F2 F 1.2263(2) 0.7704(2) 0.60696(15) 0.0606(8) Uani 1 1 d . . . . .
F5 F 1.2113(2) 0.7686(2) 0.75766(15) 0.0610(8) Uani 1 1 d . . . . .
N2 N 0.7724(2) 0.6610(3) 0.46127(17) 0.0376(8) Uani 1 1 d . . . . .
N1 N 0.6756(2) 0.5437(2) 0.51009(19) 0.0393(8) Uani 1 1 d . . . . .
C32 C 0.7458(2) 0.9315(3) 0.57642(19) 0.0338(8) Uani 1 1 d . . . . .
C25 C 0.5634(2) 0.8322(3) 0.5890(2) 0.0353(9) Uani 1 1 d . . . . .
C31 C 0.6766(2) 0.9169(3) 0.52618(19) 0.0356(9) Uani 1 1 d . . . . .
C36 C 0.6568(3) 0.9857(3) 0.4771(2) 0.0364(9) Uani 1 1 d . . . . .
H36 H 0.608967 0.980152 0.442973 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7949(3) 1.0088(3) 0.5813(2) 0.0380(9) Uani 1 1 d . . . . .
C39 C 0.8448(2) 0.8469(3) 0.6529(2) 0.0361(9) Uani 1 1 d . . . . .
C26 C 0.5016(3) 0.7724(3) 0.5951(2) 0.0411(10) Uani 1 1 d . . . . .
H26 H 0.493087 0.716088 0.569934 0.049 Uiso 1 1 calc R U . . .
C52 C 0.7557(3) 0.6346(3) 0.7085(2) 0.0402(10) Uani 1 1 d . . . . .
C10 C 0.8131(3) 0.7243(3) 0.4338(2) 0.0415(10) Uani 1 1 d . . . . .
C40 C 0.8691(3) 0.7551(3) 0.6677(2) 0.0409(10) Uani 1 1 d . . . . .
C19 C 0.5437(3) 0.8068(3) 0.4505(2) 0.0382(9) Uani 1 1 d . . . . .
C38 C 0.8957(3) 0.9236(3) 0.6651(2) 0.0414(10) Uani 1 1 d . . . . .
C30 C 0.5764(3) 0.9121(3) 0.6286(2) 0.0407(10) Uani 1 1 d . . . . .
H30 H 0.619704 0.952800 0.626438 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4647(3) 0.8743(3) 0.6755(2) 0.0437(10) Uani 1 1 d . . . . .
H28 H 0.430614 0.889145 0.704421 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6327(3) 0.4870(3) 0.5406(2) 0.0414(10) Uani 1 1 d . . . . .
C5 C 0.7218(3) 0.5059(3) 0.4715(2) 0.0428(10) Uani 1 1 d . . . . .
C6 C 0.7645(3) 0.5725(3) 0.4373(2) 0.0425(10) Uani 1 1 d . . . . .
C27 C 0.4522(3) 0.7940(3) 0.6376(2) 0.0437(10) Uani 1 1 d . . . . .
H27 H 0.409426 0.753104 0.640556 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7071(3) 1.0625(3) 0.4782(2) 0.0410(10) Uani 1 1 d . . . . .
H35 H 0.694737 1.107321 0.443313 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4704(3) 0.8529(3) 0.4441(2) 0.0457(11) Uani 1 1 d . . . . .
H20 H 0.461603 0.890856 0.479484 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8206(3) 0.8198(3) 0.4641(2) 0.0437(10) Uani 1 1 d . . . . .
H11A H 0.821026 0.813341 0.511900 0.052 Uiso 1 1 calc R U . . .
H11B H 0.771909 0.855979 0.442935 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7748(3) 1.0745(3) 0.5292(2) 0.0425(10) Uani 1 1 d . . . . .
H34 H 0.808164 1.127592 0.529219 0.051 Uiso 1 1 calc R U . . .
C37 C 0.8625(3) 1.0203(3) 0.6436(2) 0.0456(11) Uani 1 1 d . . . . .
C53 C 0.6866(3) 0.6841(4) 0.7111(2) 0.0525(13) Uani 1 1 d . . . . .
H53 H 0.666085 0.728927 0.677376 0.063 Uiso 1 1 calc R U . . .
C57 C 0.7861(3) 0.5722(3) 0.7594(2) 0.0458(11) Uani 1 1 d . . . . .
H57 H 0.834750 0.539678 0.760071 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5559(3) 0.7539(3) 0.3974(2) 0.0461(11) Uani 1 1 d . . . . .
H24 H 0.605607 0.722257 0.400791 0.055 Uiso 1 1 calc R U . . .
C46 C 0.8611(3) 0.5600(4) 0.6276(2) 0.0477(11) Uani 1 1 d . . . . .
C15 C 0.5777(3) 0.5356(3) 0.5776(2) 0.0457(10) Uani 1 1 d . U . . .
H15A H 0.605715 0.591823 0.599652 0.055 Uiso 1 1 calc R U . . .
H15B H 0.529248 0.557102 0.544703 0.055 Uiso 1 1 calc R U . . .
C41 C 0.9482(3) 0.7410(4) 0.7036(2) 0.0484(11) Uani 1 1 d . . . . .
H41 H 0.966436 0.679682 0.717053 0.058 Uiso 1 1 calc R U . . .
C47 C 0.8361(3) 0.4687(4) 0.6370(2) 0.0518(12) Uani 1 1 d . . . . .
H47 H 0.790797 0.459256 0.655488 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5273(3) 0.9329(4) 0.6710(2) 0.0476(11) Uani 1 1 d . . . . .
H29 H 0.536639 0.988116 0.697279 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7458(3) 0.5567(4) 0.8096(2) 0.0509(12) Uani 1 1 d . . . . .
H56 H 0.766105 0.512182 0.843511 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8948(3) 0.8771(4) 0.4584(3) 0.0503(11) Uani 1 1 d . . . . .
H12A H 0.896677 0.882024 0.410943 0.060 Uiso 1 1 calc R U . . .
H12B H 0.890284 0.941141 0.475413 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6373(3) 0.3902(4) 0.5354(3) 0.0519(12) Uani 1 1 d . . . . .
H2 H 0.606868 0.350856 0.557367 0.062 Uiso 1 1 calc R U . . .
C43 C 0.9749(3) 0.9059(4) 0.6996(2) 0.0516(12) Uani 1 1 d . . . . .
H43 H 1.012195 0.956147 0.709441 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7285(3) 0.4099(4) 0.4652(3) 0.0525(12) Uani 1 1 d . . . . .
H4 H 0.761708 0.384522 0.438541 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8443(3) 0.7019(4) 0.3791(3) 0.0534(12) Uani 1 1 d . . . . .
H9 H 0.872375 0.747547 0.359953 0.064 Uiso 1 1 calc R U . . .
C55 C 0.6767(3) 0.6057(4) 0.8105(2) 0.0563(13) Uani 1 1 d . . . . .
H55 H 0.649338 0.595218 0.844994 0.068 Uiso 1 1 calc R U . . .
C7 C 0.7941(3) 0.5471(4) 0.3826(3) 0.0557(13) Uani 1 1 d . . . . .
H7 H 0.787046 0.485152 0.365638 0.067 Uiso 1 1 calc R U . . .
C42 C 0.9996(3) 0.8159(4) 0.7194(3) 0.0548(13) Uani 1 1 d . . . . .
H42 H 1.053087 0.805688 0.744483 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4959(4) 0.7469(4) 0.3393(2) 0.0574(14) Uani 1 1 d . . . . .
H23 H 0.505235 0.711605 0.302882 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9691(3) 0.8341(4) 0.4960(3) 0.0584(13) Uani 1 1 d . . . . .
C3 C 0.6865(3) 0.3519(4) 0.4978(3) 0.0558(13) Uani 1 1 d . . . . .
H3 H 0.691269 0.285937 0.494700 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6474(3) 0.6699(5) 0.7609(3) 0.0631(16) Uani 1 1 d . . . . .
H54 H 0.599982 0.704355 0.761394 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8339(4) 0.6126(5) 0.3533(3) 0.0626(15) Uani 1 1 d . . . . .
H8 H 0.853911 0.596442 0.315532 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4106(3) 0.8438(4) 0.3865(3) 0.0571(14) Uani 1 1 d . . . . .
H21 H 0.360441 0.874433 0.383030 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4330(4) 0.5541(4) 0.6728(3) 0.0599(14) Uani 1 1 d . U . . .
H18 H 0.389147 0.580600 0.687390 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4227(4) 0.7908(4) 0.3339(3) 0.0628(16) Uani 1 1 d . . . . .
H22 H 0.381237 0.784515 0.294526 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4870(4) 0.5214(4) 0.6548(3) 0.0631(15) Uani 1 1 d . U . . .
C51 C 0.9269(3) 0.5726(5) 0.5992(3) 0.0613(15) Uani 1 1 d . . . . .
H51 H 0.944057 0.633874 0.591244 0.074 Uiso 1 1 calc R U . . .
C45 C 0.8242(4) 1.0600(4) 0.6988(3) 0.0611(14) Uani 1 1 d . . . . .
H45A H 0.801927 1.122177 0.685747 0.092 Uiso 1 1 calc R U . . .
H45B H 0.865299 1.064602 0.740650 0.092 Uiso 1 1 calc R U . . .
H45C H 0.781025 1.018196 0.704980 0.092 Uiso 1 1 calc R U . . .
C48 C 0.8764(4) 0.3923(4) 0.6199(3) 0.0658(16) Uani 1 1 d . . . . .
H48 H 0.858471 0.330971 0.626593 0.079 Uiso 1 1 calc R U . . .
C44 C 0.9279(4) 1.0870(5) 0.6317(3) 0.0704(17) Uani 1 1 d . . . . .
H44A H 0.951768 1.061706 0.596623 0.106 Uiso 1 1 calc R U . . .
H44B H 0.969729 1.093744 0.672962 0.106 Uiso 1 1 calc R U . . .
H44C H 0.904041 1.148314 0.617989 0.106 Uiso 1 1 calc R U . . .
C49 C 0.9423(5) 0.4044(5) 0.5931(3) 0.082(2) Uani 1 1 d . . . . .
H49 H 0.970388 0.351703 0.581856 0.098 Uiso 1 1 calc R U . . .
C50 C 0.9672(4) 0.4947(6) 0.5826(3) 0.080(2) Uani 1 1 d . . . . .
H50 H 1.012410 0.503323 0.563836 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5512(5) 0.4775(5) 0.6294(4) 0.096(3) Uani 1 1 d . U . . .
H16A H 0.532119 0.416047 0.609791 0.116 Uiso 1 1 calc R U . . .
H16B H 0.597973 0.466275 0.667059 0.116 Uiso 1 1 calc R U . . .
C14 C 1.0281(4) 0.7994(6) 0.5287(3) 0.084(2) Uani 1 1 d . . . . .
H14 H 1.075474 0.771583 0.554921 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2699(12) . ?
Cu1 P2 2.2982(12) . ?
Cu1 N2 2.127(3) . ?
Cu1 N1 2.114(4) . ?
P1 C25 1.842(4) . ?
P1 C31 1.831(5) . ?
P1 C19 1.820(4) . ?
P2 C52 1.829(5) . ?
P2 C40 1.831(5) . ?
P2 C46 1.822(5) . ?
P3 F1 1.613(3) . ?
P3 F4 1.593(3) . ?
P3 F6 1.593(3) . ?
P3 F3 1.586(3) . ?
P3 F2 1.595(3) . ?
P3 F5 1.585(3) . ?
O1 C32 1.390(5) . ?
O1 C39 1.393(5) . ?
N2 C10 1.344(6) . ?
N2 C6 1.355(6) . ?
N1 C1 1.345(6) . ?
N1 C5 1.359(6) . ?
C32 C31 1.394(6) . ?
C32 C33 1.377(6) . ?
C25 C26 1.387(6) . ?
C25 C30 1.392(6) . ?
C31 C36 1.396(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(6) . ?
C33 C34 1.407(6) . ?
C33 C37 1.525(6) . ?
C39 C40 1.389(6) . ?
C39 C38 1.386(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C52 C53 1.388(6) . ?
C52 C57 1.385(6) . ?
C10 C11 1.495(7) . ?
C10 C9 1.393(6) . ?
C40 C41 1.395(6) . ?
C19 C20 1.395(6) . ?
C19 C24 1.387(6) . ?
C38 C37 1.520(7) . ?
C38 C43 1.397(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(7) . ?
C28 C29 1.379(7) . ?
C1 C15 1.511(6) . ?
C1 C2 1.391(6) . ?
C5 C6 1.475(7) . ?
C5 C4 1.386(7) . ?
C6 C7 1.388(6) . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(6) . ?
C34 H34 0.9500 . ?
C37 C45 1.550(7) . ?
C37 C44 1.532(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(7) . ?
C46 C47 1.400(7) . ?
C46 C51 1.396(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.505(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(7) . ?
C29 H29 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.377(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.461(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(8) . ?
C42 H42 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.380(9) . ?
C13 C14 1.182(8) . ?
C3 H3 0.9500 . ?
C54 H54 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.378(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.170(8) . ?
C22 H22 0.9500 . ?
C17 C16 1.462(8) . ?
C51 H51 0.9500 . ?
C51 C50 1.395(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.377(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.392(11) . ?
C50 H50 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 118.47(5) . . ?
N2 Cu1 P1 119.06(11) . . ?
N2 Cu1 P2 106.68(10) . . ?
N1 Cu1 P1 125.64(11) . . ?
N1 Cu1 P2 100.16(11) . . ?
N1 Cu1 N2 79.47(15) . . ?
C25 P1 Cu1 122.81(14) . . ?
C31 P1 Cu1 110.51(14) . . ?
C31 P1 C25 101.28(19) . . ?
C19 P1 Cu1 114.19(15) . . ?
C19 P1 C25 100.81(19) . . ?
C19 P1 C31 105.22(19) . . ?
C52 P2 Cu1 116.50(15) . . ?
C52 P2 C40 102.9(2) . . ?
C40 P2 Cu1 116.77(14) . . ?
C46 P2 Cu1 107.77(15) . . ?
C46 P2 C52 106.7(2) . . ?
C46 P2 C40 105.3(2) . . ?
F4 P3 F1 89.02(17) . . ?
F4 P3 F6 90.73(16) . . ?
F4 P3 F2 89.58(18) . . ?
F6 P3 F1 179.13(18) . . ?
F6 P3 F2 89.51(17) . . ?
F3 P3 F1 89.65(17) . . ?
F3 P3 F4 178.51(19) . . ?
F3 P3 F6 90.59(17) . . ?
F3 P3 F2 89.74(18) . . ?
F2 P3 F1 89.65(17) . . ?
F5 P3 F1 90.87(17) . . ?
F5 P3 F4 90.89(18) . . ?
F5 P3 F6 89.97(17) . . ?
F5 P3 F3 89.80(18) . . ?
F5 P3 F2 179.31(19) . . ?
C32 O1 C39 116.0(3) . . ?
C10 N2 Cu1 127.8(3) . . ?
C10 N2 C6 119.5(4) . . ?
C6 N2 Cu1 112.6(3) . . ?
C1 N1 Cu1 126.1(3) . . ?
C1 N1 C5 119.4(4) . . ?
C5 N1 Cu1 111.9(3) . . ?
O1 C32 C31 115.0(4) . . ?
C33 C32 O1 120.3(4) . . ?
C33 C32 C31 124.8(4) . . ?
C26 C25 P1 119.5(3) . . ?
C26 C25 C30 118.3(4) . . ?
C30 C25 P1 122.2(3) . . ?
C32 C31 P1 117.6(3) . . ?
C32 C31 C36 117.0(4) . . ?
C36 C31 P1 125.3(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C32 C33 C34 116.4(4) . . ?
C32 C33 C37 118.5(4) . . ?
C34 C33 C37 125.0(4) . . ?
C40 C39 O1 116.5(4) . . ?
C38 C39 O1 119.1(4) . . ?
C38 C39 C40 124.4(4) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C53 C52 P2 115.7(3) . . ?
C57 C52 P2 126.2(4) . . ?
C57 C52 C53 118.1(4) . . ?
N2 C10 C11 116.1(4) . . ?
N2 C10 C9 121.4(5) . . ?
C9 C10 C11 122.5(4) . . ?
C39 C40 P2 119.1(3) . . ?
C39 C40 C41 117.1(5) . . ?
C41 C40 P2 123.7(4) . . ?
C20 C19 P1 123.3(3) . . ?
C24 C19 P1 117.9(4) . . ?
C24 C19 C20 118.7(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 C43 116.2(5) . . ?
C43 C38 C37 124.3(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(4) . . ?
C29 C28 H28 120.4 . . ?
N1 C1 C15 115.5(4) . . ?
N1 C1 C2 121.1(5) . . ?
C2 C1 C15 123.3(4) . . ?
N1 C5 C6 116.4(4) . . ?
N1 C5 C4 121.4(5) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 116.5(4) . . ?
N2 C6 C7 121.1(5) . . ?
C7 C6 C5 122.4(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C10 C11 C12 116.5(4) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C37 C45 107.0(4) . . ?
C33 C37 C44 111.7(4) . . ?
C38 C37 C33 107.9(4) . . ?
C38 C37 C45 108.1(4) . . ?
C38 C37 C44 112.2(4) . . ?
C44 C37 C45 109.9(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.6(5) . . ?
C54 C53 H53 119.2 . . ?
C52 C57 H57 119.8 . . ?
C52 C57 C56 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C47 C46 P2 120.6(4) . . ?
C51 C46 P2 119.7(4) . . ?
C51 C46 C47 118.7(5) . . ?
C1 C15 H15A 108.4 . . ?
C1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C1 115.6(4) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(6) . . ?
C48 C47 H47 119.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.4(4) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.7(5) . . ?
C42 C43 H43 119.7 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C56 C55 H55 120.3 . . ?
C56 C55 C54 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C41 C42 C43 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C14 C13 C12 177.4(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C17 C18 H18 180.0 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 H22 120.4 . . ?
C18 C17 C16 176.7(8) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.5(6) . . ?
C50 C51 H51 120.2 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 H48 119.7 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.1(6) . . ?
C50 C49 H49 120.4 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 H50 119.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 C15 113.2(5) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C13 C14 H14 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C25 C26 -69.0(4) . . . . ?
Cu1 P1 C25 C30 113.5(3) . . . . ?
Cu1 P1 C31 C32 -50.2(3) . . . . ?
Cu1 P1 C31 C36 126.0(3) . . . . ?
Cu1 P1 C19 C20 156.3(3) . . . . ?
Cu1 P1 C19 C24 -19.9(4) . . . . ?
Cu1 P2 C52 C53 -38.5(4) . . . . ?
Cu1 P2 C52 C57 142.0(4) . . . . ?
Cu1 P2 C40 C39 32.2(4) . . . . ?
Cu1 P2 C40 C41 -145.3(3) . . . . ?
Cu1 P2 C46 C47 -86.2(4) . . . . ?
Cu1 P2 C46 C51 82.2(4) . . . . ?
Cu1 N2 C10 C11 6.1(6) . . . . ?
Cu1 N2 C10 C9 -172.3(4) . . . . ?
Cu1 N2 C6 C5 -6.5(5) . . . . ?
Cu1 N2 C6 C7 172.6(4) . . . . ?
Cu1 N1 C1 C15 24.9(6) . . . . ?
Cu1 N1 C1 C2 -157.6(4) . . . . ?
Cu1 N1 C5 C6 -19.8(5) . . . . ?
Cu1 N1 C5 C4 159.9(4) . . . . ?
P1 C25 C26 C27 -174.9(3) . . . . ?
P1 C25 C30 C29 175.2(4) . . . . ?
P1 C31 C36 C35 -173.5(3) . . . . ?
P1 C19 C20 C21 -174.5(4) . . . . ?
P1 C19 C24 C23 176.0(4) . . . . ?
P2 C52 C53 C54 178.2(5) . . . . ?
P2 C52 C57 C56 -177.4(4) . . . . ?
P2 C40 C41 C42 173.9(4) . . . . ?
P2 C46 C47 C48 169.6(4) . . . . ?
P2 C46 C51 C50 -170.2(5) . . . . ?
O1 C32 C31 P1 -2.9(5) . . . . ?
O1 C32 C31 C36 -179.4(3) . . . . ?
O1 C32 C33 C34 176.7(4) . . . . ?
O1 C32 C33 C37 -7.1(6) . . . . ?
O1 C39 C40 P2 9.3(5) . . . . ?
O1 C39 C40 C41 -173.0(4) . . . . ?
O1 C39 C38 C37 -2.9(6) . . . . ?
O1 C39 C38 C43 174.7(4) . . . . ?
N2 C10 C11 C12 152.3(4) . . . . ?
N2 C10 C9 C8 -0.7(8) . . . . ?
N2 C6 C7 C8 1.4(8) . . . . ?
N1 C1 C15 C16 -160.6(6) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
N1 C5 C6 N2 18.1(6) . . . . ?
N1 C5 C6 C7 -161.0(5) . . . . ?
N1 C5 C4 C3 1.0(8) . . . . ?
C32 O1 C39 C40 -144.1(4) . . . . ?
C32 O1 C39 C38 35.9(5) . . . . ?
C32 C31 C36 C35 2.7(6) . . . . ?
C32 C33 C34 C35 2.9(7) . . . . ?
C32 C33 C37 C38 36.1(5) . . . . ?
C32 C33 C37 C45 -79.9(5) . . . . ?
C32 C33 C37 C44 159.8(5) . . . . ?
C25 P1 C31 C32 81.5(3) . . . . ?
C25 P1 C31 C36 -102.3(4) . . . . ?
C25 P1 C19 C20 22.7(4) . . . . ?
C25 P1 C19 C24 -153.6(4) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C25 C30 C29 C28 0.8(7) . . . . ?
C31 P1 C25 C26 167.4(3) . . . . ?
C31 P1 C25 C30 -10.1(4) . . . . ?
C31 P1 C19 C20 -82.3(4) . . . . ?
C31 P1 C19 C24 101.5(4) . . . . ?
C31 C32 C33 C34 -3.5(7) . . . . ?
C31 C32 C33 C37 172.7(4) . . . . ?
C31 C36 C35 C34 -3.3(7) . . . . ?
C36 C35 C34 C33 0.4(7) . . . . ?
C33 C32 C31 P1 177.3(3) . . . . ?
C33 C32 C31 C36 0.8(6) . . . . ?
C39 O1 C32 C31 149.5(4) . . . . ?
C39 O1 C32 C33 -30.8(5) . . . . ?
C39 C40 C41 C42 -3.6(7) . . . . ?
C39 C38 C37 C33 -31.1(6) . . . . ?
C39 C38 C37 C45 84.2(5) . . . . ?
C39 C38 C37 C44 -154.6(4) . . . . ?
C39 C38 C43 C42 0.3(7) . . . . ?
C26 C25 C30 C29 -2.4(7) . . . . ?
C52 P2 C40 C39 -96.7(4) . . . . ?
C52 P2 C40 C41 85.7(4) . . . . ?
C52 P2 C46 C47 39.7(4) . . . . ?
C52 P2 C46 C51 -152.0(4) . . . . ?
C52 C53 C54 C55 0.5(10) . . . . ?
C52 C57 C56 C55 -2.2(8) . . . . ?
C10 N2 C6 C5 177.7(4) . . . . ?
C10 N2 C6 C7 -3.2(7) . . . . ?
C10 C11 C12 C13 -65.4(6) . . . . ?
C10 C9 C8 C7 -1.1(9) . . . . ?
C40 P2 C52 C53 90.6(4) . . . . ?
C40 P2 C52 C57 -88.9(4) . . . . ?
C40 P2 C46 C47 148.5(4) . . . . ?
C40 P2 C46 C51 -43.1(5) . . . . ?
C40 C39 C38 C37 177.1(4) . . . . ?
C40 C39 C38 C43 -5.3(7) . . . . ?
C40 C41 C42 C43 -1.0(8) . . . . ?
C19 P1 C25 C26 59.3(4) . . . . ?
C19 P1 C25 C30 -118.2(4) . . . . ?
C19 P1 C31 C32 -173.9(3) . . . . ?
C19 P1 C31 C36 2.3(4) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C19 C24 C23 C22 -1.3(8) . . . . ?
C38 C39 C40 P2 -170.7(3) . . . . ?
C38 C39 C40 C41 7.0(7) . . . . ?
C38 C43 C42 C41 2.7(8) . . . . ?
C30 C25 C26 C27 2.7(7) . . . . ?
C1 N1 C5 C6 177.4(4) . . . . ?
C1 N1 C5 C4 -2.8(7) . . . . ?
C1 C15 C16 C17 -169.3(6) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C5 N1 C1 C15 -175.0(4) . . . . ?
C5 N1 C1 C2 2.5(7) . . . . ?
C5 C6 C7 C8 -179.5(5) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C6 N2 C10 C11 -178.8(4) . . . . ?
C6 N2 C10 C9 2.8(7) . . . . ?
C6 C5 C4 C3 -179.3(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C20 C19 C24 C23 -0.4(7) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C11 C10 C9 C8 -179.0(5) . . . . ?
C34 C33 C37 C38 -148.1(4) . . . . ?
C34 C33 C37 C45 95.9(5) . . . . ?
C34 C33 C37 C44 -24.3(7) . . . . ?
C37 C33 C34 C35 -173.1(4) . . . . ?
C37 C38 C43 C42 177.8(5) . . . . ?
C53 C52 C57 C56 3.1(7) . . . . ?
C57 C52 C53 C54 -2.3(8) . . . . ?
C57 C56 C55 C54 0.3(9) . . . . ?
C24 C19 C20 C21 1.7(7) . . . . ?
C24 C23 C22 C21 1.7(8) . . . . ?
C46 P2 C52 C53 -158.9(4) . . . . ?
C46 P2 C52 C57 21.6(5) . . . . ?
C46 P2 C40 C39 151.6(4) . . . . ?
C46 P2 C40 C41 -25.9(4) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C46 C51 C50 C49 0.9(9) . . . . ?
C15 C1 C2 C3 177.0(5) . . . . ?
C47 C46 C51 C50 -1.6(8) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C29 C28 C27 C26 -0.3(7) . . . . ?
C56 C55 C54 C53 0.5(9) . . . . ?
C2 C1 C15 C16 22.0(8) . . . . ?
C43 C38 C37 C33 151.5(4) . . . . ?
C43 C38 C37 C45 -93.2(6) . . . . ?
C43 C38 C37 C44 28.1(7) . . . . ?
C4 C5 C6 N2 -161.6(4) . . . . ?
C4 C5 C6 C7 19.3(7) . . . . ?
C9 C10 C11 C12 -29.4(7) . . . . ?
C51 C46 C47 C48 1.2(7) . . . . ?
C48 C49 C50 C51 0.4(10) . . . . ?


_olex2_date_sample_data_collection 2022-10-07
_olex2_date_sample_submission    2022-10-03
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id SCD011_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   5.6
_STOE_evaluation_integration_B   -1.0
_STOE_evaluation_integration_EMS 0.017
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.8
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 146.4
_STOE_evaluation_LANA_max_2theta_desired 146.4
_STOE_evaluation_LANA_mean_redundancy 10.1
_STOE_evaluation_LANA_number_refls_after_OR 97872
_STOE_evaluation_LANA_number_refls_outliers 26097
_STOE_evaluation_LANA_number_refls_total 123969
_STOE_evaluation_LANA_number_refls_unique 9711
_STOE_evaluation_LANA_number_refls_written 97872
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.6   28.4   44.2   60.0   75.8   91.6  107.4  123.2  139.0
#----------------------------------------------------------------------------
<Resolution>    5.70   2.94   2.03   1.50   1.25   1.08   0.95   0.88   0.83
N(total)         198   2118   5013  13270  26403  27901  18538  20124  10404
<Redundancy>     2.4    5.3    5.8   10.2   15.4   13.9    8.1    9.3    6.5
Complet. [%%]    95.2  100.0  100.0  100.0  100.0  100.0  100.0  100.1   91.8
<I/sigma>      169.5   87.2   52.9   26.4   17.4   13.0    9.2    5.8    3.4
R(int)         0.017  0.024  0.023  0.032  0.037  0.042  0.075  0.188  0.298
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SCD011_150K
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '9.7 s'
_STOE_measurement_min_exposure_per_frame '2.5 s'
_STOE_measurement_total_exposure_time '10.2 h'
_STOE_measurement_total_frame_number 3802
_STOE_measurement_total_run_number 35
_STOE_measurement_tube_power     '50.0 W'
