# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mem124_150k
_database_code_depnum_ccdc_archive 'CCDC 2324342'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
marco.meyer@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H52 Cu N2 O P2, F6 P, 0.75(C4 H10 O), 0.5(H2 O)'
_chemical_formula_sum            'C59 H60.50 Cu F6 N2 O2.25 P3'
_chemical_formula_weight         1104.04
_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 0.0137 0.0067 '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 -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   10.9048(2)
_cell_length_b                   16.0127(4)
_cell_length_c                   17.4940(4)
_cell_angle_alpha                76.289(2)
_cell_angle_beta                 81.110(2)
_cell_angle_gamma                70.345(2)
_cell_volume                     2785.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    81113
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.09
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.2912
_exptl_absorpt_correction_T_min  0.0355
_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    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38847
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.640
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10577
_reflns_number_total             10854
_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 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+2.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          
;
The solvent region is heavily disordered.
SADI, EADP and DFIX restraints had in some cases to be used.
;
_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, All O(H,H) groups
2. Restrained distances
 C61-C58
 1.5 with sigma of 0.02
 C65-C57
 1.5 with sigma of 0.005
 C61-C58 \\sim C60-C59
 with sigma of 0.02
 O3-C65 \\sim O3-C63 \\sim O2-C59 \\sim O2-C58
 with sigma of 0.02
 C61-C58 \\sim C60-C59 \\sim C64-C63 \\sim C65-C57
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C60) = Uanis(C59) = Uanis(O2) = Uanis(C58) = Uanis(C61)
Uanis(C64) = Uanis(C63) = Uanis(O3) = Uanis(C65) = Uanis(C57)
4. Others
 Fixed Sof: O2(0.5) C59(0.5) H59A(0.5) H59B(0.5) C58(0.5) H58A(0.5) H58B(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
 C64(0.25) H64A(0.25) H64B(0.25) H64C(0.25) C63(0.25) H63A(0.25) H63B(0.25)
 C65(0.25) H65A(0.25) H65B(0.25) O3(0.25) O4(0.25) H4A(0.25) H4B(0.25)
 C57(0.25) H57A(0.25) H57B(0.25) H57C(0.25) O5(0.25) H5A(0.25) H5B(0.25)
5.a Riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), O4(H4A), O4(H4B),
 C57(H57A,H57B,H57C), O5(H5A), O5(H5B)
5.b Ternary CH refined with riding coordinates:
 C11(H11)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B), C13(H13A,
 H13B), C58(H58A,H58B), C63(H63A,H63B), C65(H65A,H65B)
5.d Aromatic/amide H refined with riding coordinates:
 C40(H40), C32(H32), C31(H31), C33(H33), C41(H41), C46(H46), C50(H50),
 C47(H47), C52(H52), C25(H25), C42(H42), C7(H7), C48(H48), C4(H4), C49(H49),
 C2(H2), C9(H9), C19(H19), C56(H56), C8(H8), C53(H53), C23(H23), C29(H29),
 C55(H55), C54(H54), C26(H26), C3(H3), C20(H20), C22(H22), C21(H21), C27(H27),
 C28(H28)
5.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C17(H17A,H17B,H17C), C43(H43A,H43B,H43C), C61(H61A,H61B,
 H61C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.77910(3) 0.27547(2) 0.29256(2) 0.02158(12) Uani 1 1 d . . . . .
P2 P 0.59787(6) 0.27313(4) 0.37880(3) 0.02080(14) Uani 1 1 d . . . . .
P1 P 0.75710(6) 0.31597(4) 0.16019(3) 0.02208(14) Uani 1 1 d . . . . .
P3 P 1.13077(7) 0.23491(5) 0.63364(5) 0.0408(2) Uani 1 1 d . . . . .
O1 O 0.49598(16) 0.39141(11) 0.23513(9) 0.0219(3) Uani 1 1 d . . . . .
F1 F 1.0128(2) 0.29765(16) 0.58141(14) 0.0594(5) Uani 1 1 d . . . . .
N2 N 0.90203(19) 0.32649(14) 0.33548(12) 0.0233(4) Uani 1 1 d . . . . .
F4 F 1.0342(2) 0.18563(17) 0.68850(14) 0.0634(6) Uani 1 1 d . . . . .
F6 F 1.1669(3) 0.16228(16) 0.57887(14) 0.0708(7) Uani 1 1 d . . . . .
N1 N 0.9295(2) 0.15462(14) 0.32926(13) 0.0262(4) Uani 1 1 d . . . . .
F3 F 1.2480(2) 0.17234(18) 0.68572(16) 0.0712(7) Uani 1 1 d . . . . .
F2 F 1.0928(3) 0.30656(18) 0.68959(18) 0.0751(7) Uani 1 1 d . . . . .
F5 F 1.2244(2) 0.28473(19) 0.57793(19) 0.0803(8) Uani 1 1 d . . . . .
C39 C 0.4616(2) 0.37885(15) 0.37332(14) 0.0218(4) Uani 1 1 d . . . . .
C30 C 0.6382(2) 0.42692(16) 0.12496(14) 0.0232(5) Uani 1 1 d . . . . .
C40 C 0.3925(3) 0.41555(17) 0.43830(15) 0.0276(5) Uani 1 1 d . . . . .
H40 H 0.413924 0.384146 0.490222 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4254(2) 0.42885(15) 0.29890(14) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.5666(3) 0.57173(18) 0.03567(15) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.583403 0.612657 -0.010633 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6607(3) 0.48904(17) 0.05713(14) 0.0272(5) Uani 1 1 d . . . . .
H31 H 0.741278 0.474198 0.025688 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0033(2) 0.26103(17) 0.37221(15) 0.0264(5) Uani 1 1 d . . . . .
C33 C 0.4481(3) 0.59607(17) 0.08040(15) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.384818 0.653069 0.064409 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5180(2) 0.45402(16) 0.16851(13) 0.0219(5) Uani 1 1 d . . . . .
C24 C 0.7042(3) 0.24201(17) 0.11573(15) 0.0276(5) Uani 1 1 d . . . . .
C34 C 0.4216(2) 0.53693(16) 0.14896(14) 0.0243(5) Uani 1 1 d . . . . .
C51 C 0.5235(2) 0.19160(17) 0.36455(15) 0.0258(5) Uani 1 1 d . . . . .
C41 C 0.2925(3) 0.49796(18) 0.42724(15) 0.0297(5) Uani 1 1 d . . . . .
H41 H 0.246927 0.522296 0.471876 0.036 Uiso 1 1 calc R U . . .
C1 C 0.9366(3) 0.07012(18) 0.32566(16) 0.0299(5) Uani 1 1 d . . . . .
C45 C 0.6231(2) 0.23955(16) 0.48393(14) 0.0236(5) Uani 1 1 d . . . . .
C46 C 0.7268(2) 0.25469(17) 0.50981(15) 0.0276(5) Uani 1 1 d . . . . .
H46 H 0.782275 0.282215 0.472788 0.033 Uiso 1 1 calc R U . . .
C50 C 0.5406(3) 0.20046(17) 0.53952(15) 0.0281(5) Uani 1 1 d . . . . .
H50 H 0.468445 0.190766 0.522840 0.034 Uiso 1 1 calc R U . . .
C47 C 0.7501(3) 0.23001(19) 0.58917(16) 0.0323(6) Uani 1 1 d . . . . .
H47 H 0.821150 0.240586 0.606286 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8895(2) 0.41383(17) 0.33202(14) 0.0263(5) Uani 1 1 d . . . . .
C52 C 0.4137(3) 0.21745(19) 0.32240(17) 0.0317(5) Uani 1 1 d . . . . .
H52 H 0.370321 0.279865 0.304016 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2926(2) 0.55463(17) 0.20098(15) 0.0272(5) Uani 1 1 d . . . . .
C25 C 0.5730(3) 0.24824(19) 0.12246(17) 0.0341(6) Uani 1 1 d . . . . .
H25 H 0.511027 0.291841 0.149193 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6814(3) 0.53366(18) 0.35808(16) 0.0298(5) Uani 1 1 d . . . . .
H12A H 0.652241 0.488928 0.399769 0.036 Uiso 1 1 calc R U . . .
H12B H 0.729626 0.561380 0.382874 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3250(2) 0.51064(16) 0.28590(15) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.2584(3) 0.54507(17) 0.35204(16) 0.0285(5) Uani 1 1 d . . . . .
H42 H 0.189570 0.600909 0.345679 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6035(3) 0.67534(18) 0.25656(17) 0.0331(6) Uani 1 1 d . . . . .
H14A H 0.648939 0.707592 0.278248 0.040 Uiso 1 1 calc R U . . .
H14B H 0.524855 0.720527 0.232895 0.040 Uiso 1 1 calc R U . . .
C7 C 1.0947(3) 0.2817(2) 0.40485(18) 0.0362(6) Uani 1 1 d . . . . .
H7 H 1.165427 0.234950 0.429488 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7732(2) 0.48507(16) 0.29516(15) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.724503 0.454347 0.273235 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8135(3) 0.55402(18) 0.22692(15) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.868518 0.581469 0.246402 0.036 Uiso 1 1 calc R U . . .
H16B H 0.866130 0.522438 0.184742 0.036 Uiso 1 1 calc R U . . .
C48 C 0.6696(3) 0.19003(18) 0.64308(16) 0.0341(6) Uani 1 1 d . . . . .
H48 H 0.686426 0.172031 0.697211 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0974(3) 0.09320(19) 0.41989(17) 0.0343(6) Uani 1 1 d . . . . .
H4 H 1.152234 0.102774 0.451991 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0111(2) 0.16602(17) 0.37447(15) 0.0267(5) Uani 1 1 d . . . . .
C15 C 0.6940(3) 0.62844(19) 0.19299(16) 0.0337(6) Uani 1 1 d . . . . .
H15A H 0.645089 0.601833 0.167530 0.040 Uiso 1 1 calc R U . . .
H15B H 0.722987 0.673820 0.151998 0.040 Uiso 1 1 calc R U . . .
C49 C 0.5638(3) 0.17595(18) 0.61860(16) 0.0322(6) Uani 1 1 d . . . . .
H49 H 0.507653 0.149547 0.656104 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9073(2) 0.32395(18) 0.10029(15) 0.0280(5) Uani 1 1 d . . . . .
C2 C 1.0223(3) -0.00564(19) 0.36985(18) 0.0365(6) Uani 1 1 d . . . . .
H2 H 1.025416 -0.064846 0.366993 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9794(3) 0.4379(2) 0.36444(18) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.969754 0.499862 0.361147 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2087(3) 0.5061(2) 0.17728(17) 0.0369(6) Uani 1 1 d . . . . .
H44A H 0.189610 0.530934 0.122014 0.055 Uiso 1 1 calc R U . . .
H44B H 0.126612 0.515067 0.211037 0.055 Uiso 1 1 calc R U . . .
H44C H 0.256275 0.441219 0.183675 0.055 Uiso 1 1 calc R U . . .
C19 C 0.9247(3) 0.3283(2) 0.01858(16) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.856993 0.325360 -0.007935 0.045 Uiso 1 1 calc R U . . .
C56 C 0.5841(3) 0.09955(19) 0.3918(2) 0.0383(6) Uani 1 1 d . . . . .
H56 H 0.658975 0.080920 0.420663 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0815(3) 0.3713(2) 0.4010(2) 0.0418(7) Uani 1 1 d . . . . .
H8 H 1.142736 0.386873 0.423561 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3671(3) 0.1529(2) 0.3070(2) 0.0400(7) Uani 1 1 d . . . . .
H53 H 0.293031 0.171124 0.277511 0.048 Uiso 1 1 calc R U . . .
C23 C 1.0088(3) 0.3271(2) 0.13760(17) 0.0369(6) Uani 1 1 d . . . . .
H23 H 0.999538 0.323221 0.193112 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8540(3) 0.05903(19) 0.27037(19) 0.0385(6) Uani 1 1 d . . . . .
H17A H 0.773257 0.110350 0.265637 0.058 Uiso 1 1 calc R U . . .
H17B H 0.832386 0.002715 0.290906 0.058 Uiso 1 1 calc R U . . .
H17C H 0.902091 0.056745 0.218349 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5626(3) 0.60671(18) 0.32281(18) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.507360 0.637941 0.364512 0.041 Uiso 1 1 calc R U . . .
H13B H 0.510216 0.578478 0.301988 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2182(3) 0.65583(19) 0.19244(18) 0.0401(7) Uani 1 1 d . . . . .
H43A H 0.272063 0.686318 0.207845 0.060 Uiso 1 1 calc R U . . .
H43B H 0.136578 0.664278 0.226603 0.060 Uiso 1 1 calc R U . . .
H43C H 0.198312 0.681660 0.137405 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7937(3) 0.1750(2) 0.07829(19) 0.0417(7) Uani 1 1 d . . . . .
H29 H 0.884443 0.167598 0.074702 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5371(4) 0.0347(2) 0.3775(2) 0.0498(8) Uani 1 1 d . . . . .
H55 H 0.578840 -0.027774 0.396810 0.060 Uiso 1 1 calc R U . . .
C54 C 0.4288(3) 0.0618(2) 0.3349(2) 0.0467(8) Uani 1 1 d . . . . .
H54 H 0.396455 0.017691 0.324575 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5306(4) 0.1918(2) 0.0908(2) 0.0462(7) Uani 1 1 d . . . . .
H26 H 0.440388 0.197194 0.095911 0.055 Uiso 1 1 calc R U . . .
C3 C 1.1020(3) 0.0061(2) 0.41741(18) 0.0388(6) Uani 1 1 d . . . . .
H3 H 1.159568 -0.044787 0.448269 0.047 Uiso 1 1 calc R U . . .
C20 C 1.0397(3) 0.3370(3) -0.02417(18) 0.0460(8) Uani 1 1 d . . . . .
H20 H 1.050314 0.339662 -0.079539 0.055 Uiso 1 1 calc R U . . .
C22 C 1.1238(3) 0.3360(3) 0.0946(2) 0.0524(9) Uani 1 1 d . . . . .
H22 H 1.192320 0.338080 0.120880 0.063 Uiso 1 1 calc R U . . .
C21 C 1.1389(3) 0.3417(3) 0.0138(2) 0.0498(8) Uani 1 1 d . . . . .
H21 H 1.216853 0.348868 -0.015529 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6193(4) 0.1281(2) 0.0519(2) 0.0529(9) Uani 1 1 d . . . . .
H27 H 0.590285 0.090525 0.029129 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7505(4) 0.1193(2) 0.0464(2) 0.0546(9) Uani 1 1 d . . . . .
H28 H 0.811893 0.074596 0.020515 0.066 Uiso 1 1 calc R U . . .
O2 O 1.0988(6) -0.0124(4) 0.1180(4) 0.0696(9) Uani 0.5 1 d D . P A 1
C59 C 1.2062(9) -0.0004(5) 0.1448(6) 0.0696(9) Uani 0.5 1 d D . P A 1
H59A H 1.208136 -0.022198 0.201371 0.083 Uiso 0.5 1 d R U P A 1
H59B H 1.287106 -0.032958 0.118421 0.083 Uiso 0.5 1 d R U P A 1
C58 C 1.0954(8) -0.1021(6) 0.1446(6) 0.0696(9) Uani 0.5 1 d D . P A 1
H58A H 1.088856 -0.116482 0.203023 0.083 Uiso 0.5 1 calc R U P A 1
H58B H 1.177767 -0.144324 0.125575 0.083 Uiso 0.5 1 calc R U P A 1
C60 C 1.1930(9) 0.0911(5) 0.1261(6) 0.0696(9) Uani 0.5 1 d D . P A 1
H60A H 1.192219 0.111795 0.069989 0.104 Uiso 0.5 1 d R U P A 1
H60B H 1.112709 0.124165 0.151439 0.104 Uiso 0.5 1 d R U P A 1
H60C H 1.265139 0.100735 0.144049 0.104 Uiso 0.5 1 d R U P A 1
C61 C 0.9806(8) -0.1159(6) 0.1155(6) 0.0696(9) Uani 0.5 1 d D . P A 1
H61A H 0.984609 -0.099079 0.057751 0.104 Uiso 0.5 1 calc R U P A 1
H61B H 0.898678 -0.077797 0.137799 0.104 Uiso 0.5 1 calc R U P A 1
H61C H 0.984498 -0.179534 0.132197 0.104 Uiso 0.5 1 calc R U P A 1
C64 C 1.2952(17) 0.0266(11) 0.1560(10) 0.0657(17) Uani 0.25 1 d D U P B 2
H64A H 1.223915 0.054686 0.122859 0.098 Uiso 0.25 1 d R U P B 2
H64B H 1.269494 -0.012234 0.201879 0.098 Uiso 0.25 1 d R U P B 2
H64C H 1.318064 0.072496 0.171909 0.098 Uiso 0.25 1 d R U P B 2
C63 C 1.4077(14) -0.0281(11) 0.1155(10) 0.0657(17) Uani 0.25 1 d D U P B 2
H63A H 1.381663 -0.076027 0.102007 0.079 Uiso 0.25 1 calc R U P B 2
H63B H 1.427039 0.010681 0.065066 0.079 Uiso 0.25 1 calc R U P B 2
C65 C 1.6108(15) -0.1160(12) 0.1027(11) 0.0657(17) Uani 0.25 1 d D U P B 2
H65A H 1.572633 -0.092842 0.051120 0.079 Uiso 0.25 1 calc R U P B 2
H65B H 1.608982 -0.179104 0.119843 0.079 Uiso 0.25 1 calc R U P B 2
O3 O 1.5260(11) -0.0708(7) 0.1519(7) 0.0657(17) Uani 0.25 1 d D U P B 2
O4 O 1.0675(9) 0.1306(6) -0.0900(5) 0.0423(19) Uiso 0.25 1 d . . P C 3
H4A H 1.080113 0.087002 -0.110348 0.063 Uiso 0.25 1 d R U P C 3
H4B H 1.079893 0.172922 -0.123738 0.063 Uiso 0.25 1 d R U P C 3
C57 C 1.7519(15) -0.1229(12) 0.0851(11) 0.0657(17) Uani 0.25 1 d D U P B 2
H57A H 1.828061 -0.151747 0.053944 0.098 Uiso 0.25 1 d R U P B 2
H57B H 1.751771 -0.063167 0.086034 0.098 Uiso 0.25 1 d R U P B 2
H57C H 1.752961 -0.157717 0.138024 0.098 Uiso 0.25 1 d R U P B 2
O5 O 1.6579(10) -0.1223(7) 0.0908(6) 0.047(2) Uiso 0.25 1 d . . P D 3
H5A H 1.685235 -0.177720 0.101625 0.071 Uiso 0.25 1 d R U P D 3
H5B H 1.658425 -0.105210 0.042715 0.071 Uiso 0.25 1 d R U P D 3


_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 2.2988(6) . ?
Cu1 P1 2.2794(7) . ?
Cu1 N2 2.090(2) . ?
Cu1 N1 2.109(2) . ?
P2 C39 1.833(2) . ?
P2 C51 1.831(2) . ?
P2 C45 1.826(2) . ?
P1 C30 1.843(2) . ?
P1 C24 1.837(3) . ?
P1 C18 1.828(3) . ?
P3 F1 1.599(2) . ?
P3 F4 1.594(2) . ?
P3 F6 1.590(2) . ?
P3 F3 1.592(2) . ?
P3 F2 1.592(2) . ?
P3 F5 1.581(2) . ?
O1 C38 1.392(3) . ?
O1 C35 1.394(3) . ?
N2 C6 1.361(3) . ?
N2 C10 1.346(3) . ?
N1 C1 1.345(3) . ?
N1 C5 1.359(3) . ?
C39 C40 1.400(3) . ?
C39 C38 1.394(3) . ?
C30 C31 1.404(3) . ?
C30 C35 1.398(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(4) . ?
C38 C37 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(4) . ?
C32 C33 1.388(4) . ?
C31 H31 0.9500 . ?
C6 C7 1.385(4) . ?
C6 C5 1.486(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(3) . ?
C35 C34 1.393(3) . ?
C24 C25 1.389(4) . ?
C24 C29 1.402(4) . ?
C34 C36 1.532(3) . ?
C51 C52 1.395(4) . ?
C51 C56 1.395(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C1 C2 1.400(4) . ?
C1 C17 1.496(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.402(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(4) . ?
C10 C11 1.502(3) . ?
C10 C9 1.400(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(4) . ?
C36 C37 1.525(3) . ?
C36 C44 1.537(4) . ?
C36 C43 1.531(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.536(3) . ?
C12 C13 1.521(4) . ?
C37 C42 1.394(4) . ?
C42 H42 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(4) . ?
C14 C13 1.522(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C11 H11 1.0000 . ?
C11 C16 1.542(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.527(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C3 1.389(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C49 H49 0.9500 . ?
C18 C19 1.401(4) . ?
C18 C23 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.373(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.388(4) . ?
C8 H8 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.383(5) . ?
C54 H54 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
O2 C59 1.412(10) . ?
O2 C58 1.413(9) . ?
C59 H59A 0.9701 . ?
C59 H59B 0.9702 . ?
C59 C60 1.385(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C61 1.519(10) . ?
C60 H60A 0.9599 . ?
C60 H60B 0.9602 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C64 H64A 0.9602 . ?
C64 H64B 0.9599 . ?
C64 H64C 0.9597 . ?
C64 C63 1.441(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 O3 1.411(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 O3 1.311(14) . ?
C65 C57 1.493(5) . ?
O4 H4A 0.8198 . ?
O4 H4B 0.8200 . ?
C57 H57A 0.9599 . ?
C57 H57B 0.9605 . ?
C57 H57C 0.9597 . ?
O5 H5A 0.8203 . ?
O5 H5B 0.8199 . ?

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 119.35(2) . . ?
N2 Cu1 P2 111.22(6) . . ?
N2 Cu1 P1 116.76(6) . . ?
N2 Cu1 N1 79.80(8) . . ?
N1 Cu1 P2 107.34(6) . . ?
N1 Cu1 P1 115.52(6) . . ?
C39 P2 Cu1 116.99(8) . . ?
C51 P2 Cu1 111.98(8) . . ?
C51 P2 C39 103.64(11) . . ?
C45 P2 Cu1 116.91(8) . . ?
C45 P2 C39 102.88(11) . . ?
C45 P2 C51 102.63(11) . . ?
C30 P1 Cu1 116.61(8) . . ?
C24 P1 Cu1 117.10(8) . . ?
C24 P1 C30 101.06(11) . . ?
C18 P1 Cu1 113.85(9) . . ?
C18 P1 C30 102.56(11) . . ?
C18 P1 C24 103.61(12) . . ?
F4 P3 F1 89.39(13) . . ?
F6 P3 F1 90.12(13) . . ?
F6 P3 F4 89.56(14) . . ?
F6 P3 F3 89.86(14) . . ?
F6 P3 F2 178.88(16) . . ?
F3 P3 F1 179.88(18) . . ?
F3 P3 F4 90.50(14) . . ?
F2 P3 F1 89.94(14) . . ?
F2 P3 F4 89.32(14) . . ?
F2 P3 F3 90.07(15) . . ?
F5 P3 F1 89.48(14) . . ?
F5 P3 F4 178.84(16) . . ?
F5 P3 F6 90.19(16) . . ?
F5 P3 F3 90.64(15) . . ?
F5 P3 F2 90.93(16) . . ?
C38 O1 C35 114.85(17) . . ?
C6 N2 Cu1 113.55(16) . . ?
C10 N2 Cu1 127.60(17) . . ?
C10 N2 C6 118.8(2) . . ?
C1 N1 Cu1 127.40(18) . . ?
C1 N1 C5 118.9(2) . . ?
C5 N1 Cu1 112.33(17) . . ?
C40 C39 P2 125.12(18) . . ?
C38 C39 P2 118.15(18) . . ?
C38 C39 C40 116.7(2) . . ?
C31 C30 P1 124.42(19) . . ?
C35 C30 P1 119.23(17) . . ?
C35 C30 C31 116.3(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
O1 C38 C39 115.7(2) . . ?
O1 C38 C37 119.9(2) . . ?
C37 C38 C39 124.3(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(2) . . ?
C33 C32 H32 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
N2 C6 C7 121.9(2) . . ?
N2 C6 C5 116.2(2) . . ?
C7 C6 C5 121.9(2) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
O1 C35 C30 115.9(2) . . ?
C34 C35 O1 119.6(2) . . ?
C34 C35 C30 124.6(2) . . ?
C25 C24 P1 120.0(2) . . ?
C25 C24 C29 118.0(3) . . ?
C29 C24 P1 121.9(2) . . ?
C33 C34 C36 124.9(2) . . ?
C35 C34 C33 117.0(2) . . ?
C35 C34 C36 118.1(2) . . ?
C52 C51 P2 122.44(19) . . ?
C52 C51 C56 118.4(2) . . ?
C56 C51 P2 118.9(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41 119.5 . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C17 118.1(2) . . ?
C2 C1 C17 120.6(2) . . ?
C46 C45 P2 118.66(18) . . ?
C46 C45 C50 118.9(2) . . ?
C50 C45 P2 122.39(19) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.3(2) . . ?
C49 C50 H50 119.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
N2 C10 C11 118.1(2) . . ?
N2 C10 C9 121.2(2) . . ?
C9 C10 C11 120.6(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C34 C36 C44 108.2(2) . . ?
C37 C36 C34 107.3(2) . . ?
C37 C36 C44 107.5(2) . . ?
C37 C36 C43 111.7(2) . . ?
C43 C36 C34 112.0(2) . . ?
C43 C36 C44 109.9(2) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C13 C12 C11 111.6(2) . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C42 117.3(2) . . ?
C42 C37 C36 124.7(2) . . ?
C41 C42 C37 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.6(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C10 C11 C12 110.1(2) . . ?
C10 C11 H11 108.1 . . ?
C10 C11 C16 112.0(2) . . ?
C12 C11 H11 108.1 . . ?
C12 C11 C16 110.4(2) . . ?
C16 C11 H11 108.1 . . ?
C11 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 C11 111.2(2) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
N1 C5 C6 116.1(2) . . ?
N1 C5 C4 122.1(2) . . ?
C4 C5 C6 121.8(2) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 C14 112.0(2) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C19 C18 P1 123.5(2) . . ?
C23 C18 P1 118.3(2) . . ?
C23 C18 C19 118.3(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C18 C23 H23 119.6 . . ?
C18 C23 C22 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 C14 111.0(2) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.4(3) . . ?
C54 C55 H55 120.3 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C59 O2 C58 111.4(6) . . ?
O2 C59 H59A 110.2 . . ?
O2 C59 H59B 110.1 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 O2 108.1(8) . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 108.9 . . ?
O2 C58 H58A 109.3 . . ?
O2 C58 H58B 109.3 . . ?
O2 C58 C61 111.7(7) . . ?
H58A C58 H58B 107.9 . . ?
C61 C58 H58A 109.3 . . ?
C61 C58 H58B 109.3 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.7 . . ?
C59 C60 H60C 109.4 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 107.7 . . ?
C63 C64 H64C 109.4 . . ?
C64 C63 H63A 107.2 . . ?
C64 C63 H63B 107.2 . . ?
H63A C63 H63B 106.8 . . ?
O3 C63 C64 120.5(15) . . ?
O3 C63 H63A 107.2 . . ?
O3 C63 H63B 107.2 . . ?
H65A C65 H65B 106.1 . . ?
O3 C65 H65A 105.5 . . ?
O3 C65 H65B 105.5 . . ?
O3 C65 C57 127.3(16) . . ?
C57 C65 H65A 105.5 . . ?
C57 C65 H65B 105.5 . . ?
C65 O3 C63 107.7(13) . . ?
H4A O4 H4B 109.5 . . ?
C65 C57 H57A 140.5 . . ?
C65 C57 H57B 102.7 . . ?
C65 C57 H57C 79.6 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.4 . . ?
H5A O5 H5B 109.5 . . ?

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 C39 C40 -134.27(19) . . . . ?
Cu1 P2 C39 C38 43.5(2) . . . . ?
Cu1 P2 C51 C52 -100.0(2) . . . . ?
Cu1 P2 C51 C56 75.2(2) . . . . ?
Cu1 P2 C45 C46 27.4(2) . . . . ?
Cu1 P2 C45 C50 -153.64(18) . . . . ?
Cu1 P1 C30 C31 136.92(19) . . . . ?
Cu1 P1 C30 C35 -41.3(2) . . . . ?
Cu1 P1 C24 C25 79.7(2) . . . . ?
Cu1 P1 C24 C29 -96.7(2) . . . . ?
Cu1 P1 C18 C19 165.7(2) . . . . ?
Cu1 P1 C18 C23 -15.2(3) . . . . ?
Cu1 N2 C6 C7 -179.7(2) . . . . ?
Cu1 N2 C6 C5 1.0(3) . . . . ?
Cu1 N2 C10 C11 1.6(3) . . . . ?
Cu1 N2 C10 C9 179.20(19) . . . . ?
Cu1 N1 C1 C2 -163.1(2) . . . . ?
Cu1 N1 C1 C17 19.4(4) . . . . ?
Cu1 N1 C5 C6 -15.6(3) . . . . ?
Cu1 N1 C5 C4 164.7(2) . . . . ?
P2 C39 C40 C41 178.20(19) . . . . ?
P2 C39 C38 O1 1.6(3) . . . . ?
P2 C39 C38 C37 -179.29(18) . . . . ?
P2 C51 C52 C53 174.3(2) . . . . ?
P2 C51 C56 C55 -175.3(3) . . . . ?
P2 C45 C46 C47 -179.8(2) . . . . ?
P2 C45 C50 C49 179.9(2) . . . . ?
P1 C30 C31 C32 -178.89(19) . . . . ?
P1 C30 C35 O1 -2.4(3) . . . . ?
P1 C30 C35 C34 178.46(19) . . . . ?
P1 C24 C25 C26 -178.7(2) . . . . ?
P1 C24 C29 C28 179.0(3) . . . . ?
P1 C18 C19 C20 178.1(3) . . . . ?
P1 C18 C23 C22 -178.0(3) . . . . ?
O1 C38 C37 C36 2.3(3) . . . . ?
O1 C38 C37 C42 -179.6(2) . . . . ?
O1 C35 C34 C33 -178.5(2) . . . . ?
O1 C35 C34 C36 -1.7(3) . . . . ?
N2 C6 C7 C8 1.0(4) . . . . ?
N2 C6 C5 N1 10.0(3) . . . . ?
N2 C6 C5 C4 -170.3(2) . . . . ?
N2 C10 C11 C12 112.5(2) . . . . ?
N2 C10 C11 C16 -124.3(2) . . . . ?
N2 C10 C9 C8 -0.6(4) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C39 P2 C51 C52 27.0(2) . . . . ?
C39 P2 C51 C56 -157.8(2) . . . . ?
C39 P2 C45 C46 -102.3(2) . . . . ?
C39 P2 C45 C50 76.7(2) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C39 C38 C37 C36 -176.8(2) . . . . ?
C39 C38 C37 C42 1.3(4) . . . . ?
C30 P1 C24 C25 -48.0(2) . . . . ?
C30 P1 C24 C29 135.5(2) . . . . ?
C30 P1 C18 C19 -67.4(3) . . . . ?
C30 P1 C18 C23 111.7(2) . . . . ?
C30 C35 C34 C33 0.6(4) . . . . ?
C30 C35 C34 C36 177.4(2) . . . . ?
C40 C39 C38 O1 179.6(2) . . . . ?
C40 C39 C38 C37 -1.3(4) . . . . ?
C40 C41 C42 C37 -0.5(4) . . . . ?
C38 O1 C35 C30 144.4(2) . . . . ?
C38 O1 C35 C34 -36.4(3) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C33 C34 C36 -177.3(2) . . . . ?
C31 C30 C35 O1 179.2(2) . . . . ?
C31 C30 C35 C34 0.1(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C6 N2 C10 C11 -176.8(2) . . . . ?
C6 N2 C10 C9 0.9(4) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C33 C32 C31 C30 0.4(4) . . . . ?
C33 C34 C36 C37 -147.2(2) . . . . ?
C33 C34 C36 C44 97.1(3) . . . . ?
C33 C34 C36 C43 -24.2(4) . . . . ?
C35 O1 C38 C39 -144.6(2) . . . . ?
C35 O1 C38 C37 36.2(3) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C35 C34 C36 C37 36.3(3) . . . . ?
C35 C34 C36 C44 -79.4(3) . . . . ?
C35 C34 C36 C43 159.3(2) . . . . ?
C24 P1 C30 C31 -95.0(2) . . . . ?
C24 P1 C30 C35 86.8(2) . . . . ?
C24 P1 C18 C19 37.4(3) . . . . ?
C24 P1 C18 C23 -143.5(2) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C29 C28 C27 -0.9(6) . . . . ?
C34 C36 C37 C38 -36.6(3) . . . . ?
C34 C36 C37 C42 145.5(2) . . . . ?
C51 P2 C39 C40 102.0(2) . . . . ?
C51 P2 C39 C38 -80.2(2) . . . . ?
C51 P2 C45 C46 150.3(2) . . . . ?
C51 P2 C45 C50 -30.7(2) . . . . ?
C51 C52 C53 C54 1.1(5) . . . . ?
C51 C56 C55 C54 0.6(5) . . . . ?
C1 N1 C5 C6 176.7(2) . . . . ?
C1 N1 C5 C4 -3.0(4) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C45 P2 C39 C40 -4.7(2) . . . . ?
C45 P2 C39 C38 173.13(18) . . . . ?
C45 P2 C51 C52 133.8(2) . . . . ?
C45 P2 C51 C56 -51.0(2) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C45 C50 C49 C48 -0.1(4) . . . . ?
C46 C45 C50 C49 -1.2(4) . . . . ?
C46 C47 C48 C49 -1.2(4) . . . . ?
C50 C45 C46 C47 1.2(4) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C10 N2 C6 C7 -1.1(4) . . . . ?
C10 N2 C6 C5 179.6(2) . . . . ?
C10 C11 C16 C15 -177.2(2) . . . . ?
C10 C9 C8 C7 0.4(5) . . . . ?
C52 C51 C56 C55 0.1(5) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C36 C37 C42 C41 177.6(2) . . . . ?
C25 C24 C29 C28 2.5(5) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C12 C11 C16 C15 -54.1(3) . . . . ?
C7 C6 C5 N1 -169.3(2) . . . . ?
C7 C6 C5 C4 10.4(4) . . . . ?
C11 C10 C9 C8 177.0(3) . . . . ?
C11 C12 C13 C14 -57.2(3) . . . . ?
C11 C16 C15 C14 54.9(3) . . . . ?
C5 N1 C1 C2 2.6(4) . . . . ?
C5 N1 C1 C17 -175.0(2) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C15 C14 C13 C12 56.6(3) . . . . ?
C18 P1 C30 C31 11.8(2) . . . . ?
C18 P1 C30 C35 -166.4(2) . . . . ?
C18 P1 C24 C25 -154.0(2) . . . . ?
C18 P1 C24 C29 29.6(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C18 C23 C22 C21 0.0(6) . . . . ?
C9 C10 C11 C12 -65.1(3) . . . . ?
C9 C10 C11 C16 58.1(3) . . . . ?
C44 C36 C37 C38 79.6(3) . . . . ?
C44 C36 C37 C42 -98.3(3) . . . . ?
C19 C18 C23 C22 1.1(5) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C56 C51 C52 C53 -0.9(4) . . . . ?
C56 C55 C54 C53 -0.4(6) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C23 C22 C21 C20 -1.2(6) . . . . ?
C17 C1 C2 C3 176.8(3) . . . . ?
C13 C12 C11 C10 179.7(2) . . . . ?
C13 C12 C11 C16 55.5(3) . . . . ?
C13 C14 C15 C16 -55.9(3) . . . . ?
C43 C36 C37 C38 -159.7(2) . . . . ?
C43 C36 C37 C42 22.3(4) . . . . ?
C29 C24 C25 C26 -2.1(4) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C59 O2 C58 C61 -179.6(8) . . . . ?
C58 O2 C59 C60 -171.6(8) . . . . ?
C64 C63 O3 C65 179.7(16) . . . . ?
C57 C65 O3 C63 138.6(19) . . . . ?

_olex2_date_sample_data_collection 2021-04-08
_olex2_date_sample_submission    2021-03-22
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM124_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mem138_150k
_database_code_depnum_ccdc_archive 'CCDC 2324343'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 Cu N2 O P2, F6 P, 0.5[CH2Cl2]'
_chemical_formula_sum            'C53.50 H51 Cl Cu F6 N2 O P3'
_chemical_formula_weight         1043.86
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6663(2)
_cell_length_b                   18.8768(6)
_cell_length_c                   27.6792(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.976(2)
_cell_angle_gamma                90
_cell_volume                     5031.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    92119
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.71
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.2443
_exptl_absorpt_correction_T_min  0.1800
_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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 30 0.2766
2 -3 -30 0.2670
-4 30 3 0.3000
1 -30 3 0.3354
10 -1 -3 0.1928
-15 1 4 0.2046

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41811
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.131
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_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                8987
_reflns_number_total             9294
_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 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+5.1679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          
;
Solvent mask had to be used to treat the solvent region: 0.5 CH2CL2 were found
and added to all of the formulae and numbers.
;
_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 Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C14(H14A,H14B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C7(H7), C47(H47), C32(H32), C23(H23), C44(H44), C25(H25), C37(H37),
 C29(H29), C49(H49), C20(H20), C35(H35), C10(H10), C9(H9), C45(H45), C4(H4),
 C46(H46), C21(H21), C38(H38), C53(H53), C41(H41), C8(H8), C2(H2), C39(H39),
 C33(H33), C51(H51), C40(H40), C22(H22), C28(H28), C52(H52), C34(H34), C50(H50),
  C26(H26), C27(H27), C3(H3)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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 0.65611(3) 0.65647(2) 0.63493(2) 0.02622(10) Uani 1 1 d . . . . .
P1 P 0.88116(5) 0.62206(3) 0.62925(2) 0.02561(13) Uani 1 1 d . . . . .
P2 P 0.64027(5) 0.77411(3) 0.64806(2) 0.02578(13) Uani 1 1 d . . . . .
P3 P 1.15169(7) 0.77760(3) 0.90087(2) 0.03810(15) Uani 1 1 d . . . . .
O1 O 0.88261(15) 0.72987(8) 0.70854(5) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.52596(18) 0.61536(10) 0.57836(6) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.55426(18) 0.57657(9) 0.67226(6) 0.0273(4) Uani 1 1 d . . . . .
F1 F 1.2065(3) 0.85132(10) 0.92213(8) 0.0876(8) Uani 1 1 d . . . . .
F4 F 1.1564(3) 0.75101(12) 0.95486(7) 0.0877(7) Uani 1 1 d . . . . .
F6 F 1.0978(3) 0.70383(11) 0.88034(7) 0.0840(7) Uani 1 1 d . . . . .
F3 F 1.1588(3) 0.80463(11) 0.84663(7) 0.0875(7) Uani 1 1 d . . . . .
C6 C 0.4508(2) 0.55899(11) 0.59040(7) 0.0273(4) Uani 1 1 d . . . . .
C42 C 0.9172(2) 0.78940(11) 0.68273(7) 0.0278(4) Uani 1 1 d . . . . .
C30 C 0.9946(2) 0.62264(12) 0.68589(8) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.4733(2) 0.53484(11) 0.64179(8) 0.0291(4) Uani 1 1 d . . . . .
C43 C 0.8083(2) 0.81944(11) 0.65287(8) 0.0284(4) Uani 1 1 d . . . . .
C31 C 0.9843(2) 0.67820(12) 0.71893(8) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.8992(2) 0.53114(11) 0.60765(8) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.9922(2) 0.51186(13) 0.57399(9) 0.0363(5) Uani 1 1 d . . . . .
H19 H 1.048842 0.546795 0.560791 0.044 Uiso 1 1 calc R U . . .
C48 C 0.5400(2) 0.82514(12) 0.60068(8) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.9809(2) 0.67358(11) 0.58862(8) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.5818(2) 0.55526(12) 0.71892(8) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.3600(2) 0.52437(13) 0.55663(8) 0.0345(5) Uani 1 1 d . . . . .
H7 H 0.308697 0.484444 0.565921 0.041 Uiso 1 1 calc R U . . .
C47 C 1.0488(2) 0.81916(12) 0.68741(9) 0.0333(5) Uani 1 1 d . . . . .
H47 H 1.121493 0.797523 0.707496 0.040 Uiso 1 1 calc R U . . .
F2 F 1.0031(2) 0.8069(2) 0.90029(12) 0.1361(14) Uani 1 1 d . . . . .
F5 F 1.3059(3) 0.75014(19) 0.90051(10) 0.1091(9) Uani 1 1 d . . . . .
C32 C 1.0631(3) 0.68036(13) 0.76297(8) 0.0366(5) Uani 1 1 d . . . . .
H32 H 1.052664 0.718378 0.784846 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5647(2) 0.80363(12) 0.70284(8) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.8159(2) 0.47929(12) 0.62577(8) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.751009 0.492011 0.648165 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8360(3) 0.88188(12) 0.62831(9) 0.0355(5) Uani 1 1 d . . . . .
H44 H 0.763963 0.903787 0.608048 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1225(2) 0.68701(13) 0.59800(9) 0.0370(5) Uani 1 1 d . . . . .
H25 H 1.170642 0.670639 0.627258 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4597(2) 0.76360(13) 0.72079(8) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.432136 0.720002 0.705751 0.042 Uiso 1 1 calc R U . . .
C29 C 0.9130(3) 0.69804(13) 0.54541(8) 0.0349(5) Uani 1 1 d . . . . .
H29 H 0.816565 0.689176 0.538561 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4220(3) 0.86309(13) 0.60970(9) 0.0372(5) Uani 1 1 d . . . . .
H49 H 0.394282 0.865395 0.641761 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0018(3) 0.44157(14) 0.55987(10) 0.0418(6) Uani 1 1 d . . . . .
H20 H 1.065217 0.428637 0.537035 0.050 Uiso 1 1 calc R U . . .
C35 C 1.0909(3) 0.56915(13) 0.69885(9) 0.0381(5) Uani 1 1 d . . . . .
H35 H 1.101355 0.530774 0.677264 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5104(2) 0.63800(13) 0.53220(8) 0.0339(5) Uani 1 1 d . . . . .
H10 H 0.563400 0.677641 0.523428 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4211(3) 0.60644(14) 0.49679(8) 0.0384(5) Uani 1 1 d . . . . .
H9 H 0.412349 0.624288 0.464583 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6913(3) 0.58148(13) 0.80457(8) 0.0374(5) Uani 1 1 d . . . . .
H12A H 0.734726 0.533973 0.806912 0.045 Uiso 1 1 calc R U . . .
H12B H 0.598544 0.577599 0.816957 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9668(3) 0.91222(14) 0.63308(10) 0.0413(6) Uani 1 1 d . . . . .
H45 H 0.983906 0.954706 0.616201 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4185(3) 0.47133(13) 0.65632(9) 0.0420(6) Uani 1 1 d . . . . .
H4 H 0.360513 0.443574 0.634245 0.050 Uiso 1 1 calc R U . . .
C46 C 1.0727(3) 0.88072(13) 0.66245(9) 0.0393(5) Uani 1 1 d . . . . .
H46 H 1.162409 0.901606 0.665462 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9199(3) 0.39024(13) 0.57873(9) 0.0409(6) Uani 1 1 d . . . . .
H21 H 0.927939 0.342189 0.569173 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7797(3) 0.63239(13) 0.83715(8) 0.0373(5) Uani 1 1 d . . . . .
H13 H 0.869333 0.638999 0.822206 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3952(3) 0.78738(16) 0.76079(9) 0.0428(6) Uani 1 1 d . . . . .
H38 H 0.324105 0.759697 0.773140 0.051 Uiso 1 1 calc R U . . .
C53 C 0.5780(3) 0.82247(13) 0.55349(9) 0.0387(5) Uani 1 1 d . . . . .
H53 H 0.657410 0.795971 0.546555 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6031(3) 0.86765(14) 0.72512(9) 0.0384(5) Uani 1 1 d . . . . .
H41 H 0.674671 0.895426 0.713175 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3452(3) 0.54866(14) 0.50927(9) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.283331 0.525719 0.485703 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5310(3) 0.49148(13) 0.73514(8) 0.0403(6) Uani 1 1 d . . . . .
H2 H 0.552273 0.477100 0.767833 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4338(3) 0.85102(17) 0.78265(9) 0.0479(6) Uani 1 1 d . . . . .
H39 H 0.389265 0.867130 0.809894 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6726(3) 0.60291(14) 0.75155(8) 0.0411(6) Uani 1 1 d . . . . .
H11A H 0.632887 0.651270 0.749495 0.049 Uiso 1 1 calc R U . . .
H11B H 0.765337 0.605114 0.739017 0.049 Uiso 1 1 calc R U . . .
C33 C 1.1575(3) 0.62668(15) 0.77500(9) 0.0446(6) Uani 1 1 d . . . . .
H33 H 1.212403 0.627749 0.805174 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3843(3) 0.89558(14) 0.52576(9) 0.0450(6) Uani 1 1 d . . . . .
H51 H 0.331446 0.919832 0.500347 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5369(3) 0.89094(16) 0.76476(10) 0.0473(6) Uani 1 1 d . . . . .
H40 H 0.563157 0.934827 0.779673 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8262(3) 0.40894(12) 0.61152(9) 0.0388(5) Uani 1 1 d . . . . .
H22 H 0.769090 0.373853 0.624291 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9845(3) 0.73512(14) 0.51232(9) 0.0430(6) Uani 1 1 d . . . . .
H28 H 0.937171 0.751526 0.482925 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5010(3) 0.85817(15) 0.51618(9) 0.0465(6) Uani 1 1 d . . . . .
H52 H 0.529130 0.856697 0.484147 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8147(3) 0.59988(15) 0.88757(9) 0.0460(6) Uani 1 1 d . . . . .
H14A H 0.846251 0.638055 0.910456 0.055 Uiso 1 1 calc R U . . .
H14B H 0.729251 0.579139 0.898924 0.055 Uiso 1 1 calc R U . . .
C34 C 1.1715(3) 0.57146(15) 0.74290(10) 0.0457(6) Uani 1 1 d . . . . .
H34 H 1.236832 0.534832 0.751050 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3442(3) 0.89774(15) 0.57237(10) 0.0446(6) Uani 1 1 d . . . . .
H50 H 0.262933 0.923040 0.578944 0.054 Uiso 1 1 calc R U . . .
C26 C 1.1931(3) 0.72423(15) 0.56465(10) 0.0450(6) Uani 1 1 d . . . . .
H26 H 1.289583 0.733272 0.571182 0.054 Uiso 1 1 calc R U . . .
C27 C 1.1244(3) 0.74820(15) 0.52212(10) 0.0474(6) Uani 1 1 d . . . . .
H27 H 1.173539 0.773787 0.499493 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4497(3) 0.44915(14) 0.70359(9) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.415430 0.405166 0.714229 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7133(3) 0.70575(15) 0.84051(10) 0.0499(7) Uani 1 1 d . . . . .
H16A H 0.780685 0.737402 0.858810 0.060 Uiso 1 1 calc R U . . .
H16B H 0.696153 0.725222 0.807326 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9254(4) 0.54332(17) 0.88883(12) 0.0593(8) Uani 1 1 d . . . . .
H15A H 0.896284 0.505820 0.865650 0.089 Uiso 1 1 calc R U . . .
H15B H 0.938975 0.523222 0.921545 0.089 Uiso 1 1 calc R U . . .
H15C H 1.012649 0.564178 0.880123 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5806(4) 0.7074(2) 0.86406(13) 0.0733(10) Uani 1 1 d . . . . .
H17A H 0.515447 0.673214 0.848102 0.110 Uiso 1 1 calc R U . . .
H17B H 0.540492 0.755063 0.861152 0.110 Uiso 1 1 calc R U . . .
H17C H 0.598526 0.695069 0.898423 0.110 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 2.2888(6) . ?
Cu1 P2 2.2576(6) . ?
Cu1 N2 2.0726(18) . ?
Cu1 N1 2.1185(18) . ?
P1 C30 1.833(2) . ?
P1 C18 1.831(2) . ?
P1 C24 1.824(2) . ?
P2 C43 1.831(2) . ?
P2 C48 1.835(2) . ?
P2 C36 1.826(2) . ?
P3 F1 1.5840(19) . ?
P3 F4 1.5732(19) . ?
P3 F6 1.5755(19) . ?
P3 F3 1.593(2) . ?
P3 F2 1.538(2) . ?
P3 F5 1.579(2) . ?
O1 C42 1.388(3) . ?
O1 C31 1.397(3) . ?
N2 C6 1.346(3) . ?
N2 C10 1.343(3) . ?
N1 C5 1.353(3) . ?
N1 C1 1.357(3) . ?
C6 C5 1.491(3) . ?
C6 C7 1.389(3) . ?
C42 C43 1.400(3) . ?
C42 C47 1.386(3) . ?
C30 C31 1.401(3) . ?
C30 C35 1.399(3) . ?
C5 C4 1.385(3) . ?
C43 C44 1.398(3) . ?
C31 C32 1.381(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C48 C49 1.387(3) . ?
C48 C53 1.388(3) . ?
C24 C25 1.394(3) . ?
C24 C29 1.392(3) . ?
C1 C2 1.389(3) . ?
C1 C11 1.503(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C36 C37 1.391(3) . ?
C36 C41 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C12 C11 1.518(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(4) . ?
C46 H46 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.535(3) . ?
C13 C16 1.532(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.393(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.389(3) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(4) . ?
C51 C50 1.380(4) . ?
C40 H40 0.9500 . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.379(4) . ?
C52 H52 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.509(4) . ?
C34 H34 0.9500 . ?
C50 H50 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.489(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 111.62(2) . . ?
N2 Cu1 P1 111.10(5) . . ?
N2 Cu1 P2 116.41(5) . . ?
N2 Cu1 N1 79.90(7) . . ?
N1 Cu1 P1 108.43(5) . . ?
N1 Cu1 P2 125.52(5) . . ?
C30 P1 Cu1 116.15(7) . . ?
C18 P1 Cu1 113.99(7) . . ?
C18 P1 C30 102.60(10) . . ?
C24 P1 Cu1 116.58(7) . . ?
C24 P1 C30 102.42(10) . . ?
C24 P1 C18 103.18(10) . . ?
C43 P2 Cu1 113.53(7) . . ?
C43 P2 C48 102.55(10) . . ?
C48 P2 Cu1 116.13(7) . . ?
C36 P2 Cu1 118.12(8) . . ?
C36 P2 C43 102.33(10) . . ?
C36 P2 C48 102.03(10) . . ?
F1 P3 F3 91.62(12) . . ?
F4 P3 F1 86.92(11) . . ?
F4 P3 F6 92.40(11) . . ?
F4 P3 F3 175.89(16) . . ?
F4 P3 F5 87.25(16) . . ?
F6 P3 F1 179.29(12) . . ?
F6 P3 F3 89.03(12) . . ?
F6 P3 F5 89.45(17) . . ?
F2 P3 F1 88.30(17) . . ?
F2 P3 F4 94.26(19) . . ?
F2 P3 F6 91.96(17) . . ?
F2 P3 F3 89.54(19) . . ?
F2 P3 F5 177.9(2) . . ?
F5 P3 F1 90.31(17) . . ?
F5 P3 F3 88.92(16) . . ?
C42 O1 C31 118.33(17) . . ?
C6 N2 Cu1 114.45(14) . . ?
C10 N2 Cu1 127.58(15) . . ?
C10 N2 C6 117.96(19) . . ?
C5 N1 Cu1 112.24(14) . . ?
C5 N1 C1 118.42(18) . . ?
C1 N1 Cu1 127.91(15) . . ?
N2 C6 C5 116.14(18) . . ?
N2 C6 C7 121.9(2) . . ?
C7 C6 C5 122.0(2) . . ?
O1 C42 C43 115.43(19) . . ?
C47 C42 O1 122.7(2) . . ?
C47 C42 C43 121.8(2) . . ?
C31 C30 P1 119.48(16) . . ?
C35 C30 P1 123.38(17) . . ?
C35 C30 C31 117.1(2) . . ?
N1 C5 C6 116.45(19) . . ?
N1 C5 C4 122.6(2) . . ?
C4 C5 C6 120.9(2) . . ?
C42 C43 P2 118.05(16) . . ?
C44 C43 P2 124.37(17) . . ?
C44 C43 C42 117.6(2) . . ?
O1 C31 C30 118.47(18) . . ?
C32 C31 O1 119.0(2) . . ?
C32 C31 C30 122.3(2) . . ?
C19 C18 P1 123.15(18) . . ?
C23 C18 P1 117.91(17) . . ?
C23 C18 C19 118.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C49 C48 P2 122.28(18) . . ?
C49 C48 C53 118.5(2) . . ?
C53 C48 P2 119.14(17) . . ?
C25 C24 P1 123.03(18) . . ?
C29 C24 P1 118.12(17) . . ?
C29 C24 C25 118.8(2) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 C11 116.79(19) . . ?
C2 C1 C11 121.9(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C42 C47 H47 120.5 . . ?
C46 C47 C42 119.1(2) . . ?
C46 C47 H47 120.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C37 C36 P2 119.18(17) . . ?
C37 C36 C41 119.2(2) . . ?
C41 C36 P2 121.45(18) . . ?
C18 C23 H23 119.6 . . ?
C18 C23 C22 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(2) . . ?
C50 C49 H49 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(2) . . ?
C9 C10 H10 118.4 . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.6(2) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C12 C13 H13 107.1 . . ?
C12 C13 C14 110.7(2) . . ?
C12 C13 C16 112.9(2) . . ?
C14 C13 H13 107.1 . . ?
C16 C13 H13 107.1 . . ?
C16 C13 C14 111.5(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C48 C53 H53 119.6 . . ?
C48 C53 C52 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(2) . . ?
C40 C41 H41 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C1 C11 C12 115.9(2) . . ?
C1 C11 H11A 108.3 . . ?
C1 C11 H11B 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.8(2) . . ?
C50 C51 H51 120.1 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(2) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 H50 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C13 C16 H16A 108.5 . . ?
C13 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C13 115.3(3) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 C30 C31 -40.3(2) . . . . ?
Cu1 P1 C30 C35 138.36(19) . . . . ?
Cu1 P1 C18 C19 137.89(17) . . . . ?
Cu1 P1 C18 C23 -42.03(19) . . . . ?
Cu1 P1 C24 C25 145.16(17) . . . . ?
Cu1 P1 C24 C29 -37.47(19) . . . . ?
Cu1 P2 C43 C42 -47.27(18) . . . . ?
Cu1 P2 C43 C44 132.09(18) . . . . ?
Cu1 P2 C48 C49 119.18(19) . . . . ?
Cu1 P2 C48 C53 -56.9(2) . . . . ?
Cu1 P2 C36 C37 -33.1(2) . . . . ?
Cu1 P2 C36 C41 151.28(17) . . . . ?
Cu1 N2 C6 C5 -0.5(2) . . . . ?
Cu1 N2 C6 C7 -178.99(17) . . . . ?
Cu1 N2 C10 C9 179.46(18) . . . . ?
Cu1 N1 C5 C6 -10.2(2) . . . . ?
Cu1 N1 C5 C4 167.1(2) . . . . ?
Cu1 N1 C1 C2 -163.85(18) . . . . ?
Cu1 N1 C1 C11 14.5(3) . . . . ?
P1 C30 C31 O1 3.0(3) . . . . ?
P1 C30 C31 C32 177.57(18) . . . . ?
P1 C30 C35 C34 -178.2(2) . . . . ?
P1 C18 C19 C20 178.96(19) . . . . ?
P1 C18 C23 C22 -178.82(18) . . . . ?
P1 C24 C25 C26 177.49(19) . . . . ?
P1 C24 C29 C28 -177.57(19) . . . . ?
P2 C43 C44 C45 -178.69(19) . . . . ?
P2 C48 C49 C50 -176.2(2) . . . . ?
P2 C48 C53 C52 177.4(2) . . . . ?
P2 C36 C37 C38 -176.19(18) . . . . ?
P2 C36 C41 C40 175.6(2) . . . . ?
O1 C42 C43 P2 -4.3(2) . . . . ?
O1 C42 C43 C44 176.34(18) . . . . ?
O1 C42 C47 C46 -176.4(2) . . . . ?
O1 C31 C32 C33 175.6(2) . . . . ?
N2 C6 C5 N1 7.4(3) . . . . ?
N2 C6 C5 C4 -169.9(2) . . . . ?
N2 C6 C7 C8 -0.5(3) . . . . ?
N2 C10 C9 C8 -0.6(4) . . . . ?
N1 C5 C4 C3 -1.2(4) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N1 C1 C11 C12 174.7(2) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
C6 C5 C4 C3 175.9(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C42 O1 C31 C30 -90.7(2) . . . . ?
C42 O1 C31 C32 94.6(2) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C42 C47 C46 C45 -0.1(4) . . . . ?
C30 P1 C18 C19 -95.7(2) . . . . ?
C30 P1 C18 C23 84.40(18) . . . . ?
C30 P1 C24 C25 17.2(2) . . . . ?
C30 P1 C24 C29 -165.41(17) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
C5 N1 C1 C11 179.7(2) . . . . ?
C5 C6 C7 C8 -179.0(2) . . . . ?
C5 C4 C3 C2 1.7(4) . . . . ?
C43 P2 C48 C49 -116.4(2) . . . . ?
C43 P2 C48 C53 67.5(2) . . . . ?
C43 P2 C36 C37 -158.56(18) . . . . ?
C43 P2 C36 C41 25.8(2) . . . . ?
C43 C42 C47 C46 0.9(3) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C31 O1 C42 C43 148.78(18) . . . . ?
C31 O1 C42 C47 -33.7(3) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C18 P1 C30 C31 -165.35(18) . . . . ?
C18 P1 C30 C35 13.3(2) . . . . ?
C18 P1 C24 C25 -89.1(2) . . . . ?
C18 P1 C24 C29 88.27(18) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C23 C22 C21 -0.4(4) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C48 P2 C43 C42 -173.35(16) . . . . ?
C48 P2 C43 C44 6.0(2) . . . . ?
C48 P2 C36 C37 95.54(19) . . . . ?
C48 P2 C36 C41 -80.1(2) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C48 C53 C52 C51 -1.2(4) . . . . ?
C24 P1 C30 C31 87.88(19) . . . . ?
C24 P1 C30 C35 -93.4(2) . . . . ?
C24 P1 C18 C19 10.5(2) . . . . ?
C24 P1 C18 C23 -169.42(17) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C24 C29 C28 C27 -0.1(4) . . . . ?
C1 N1 C5 C6 -177.57(19) . . . . ?
C1 N1 C5 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C7 C6 C5 N1 -174.1(2) . . . . ?
C7 C6 C5 C4 8.6(3) . . . . ?
C47 C42 C43 P2 178.21(16) . . . . ?
C47 C42 C43 C44 -1.2(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C36 P2 C43 C42 81.15(18) . . . . ?
C36 P2 C43 C44 -99.5(2) . . . . ?
C36 P2 C48 C49 -10.7(2) . . . . ?
C36 P2 C48 C53 173.25(19) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C36 C41 C40 C39 0.4(4) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C25 C24 C29 C28 -0.1(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C37 C36 C41 C40 0.0(4) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
C49 C48 C53 C52 1.2(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C35 C30 C31 O1 -175.7(2) . . . . ?
C35 C30 C31 C32 -1.2(3) . . . . ?
C10 N2 C6 C5 178.88(19) . . . . ?
C10 N2 C6 C7 0.3(3) . . . . ?
C10 C9 C8 C7 0.3(4) . . . . ?
C12 C13 C14 C15 75.4(3) . . . . ?
C12 C13 C16 C17 64.9(3) . . . . ?
C13 C12 C11 C1 -177.8(2) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C53 C48 C49 C50 -0.2(4) . . . . ?
C41 C36 C37 C38 -0.5(3) . . . . ?
C2 C1 C11 C12 -7.0(4) . . . . ?
C11 C1 C2 C3 -179.1(3) . . . . ?
C11 C12 C13 C14 -169.6(2) . . . . ?
C11 C12 C13 C16 64.6(3) . . . . ?
C52 C51 C50 C49 0.8(4) . . . . ?
C14 C13 C16 C17 -60.4(3) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C16 C13 C14 C15 -158.0(3) . . . . ?

_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 0.000 0.000 0.500 246.5 45.5 '1 CH2Cl2'
2 0.137 0.174 0.202 13.9 0.0 ?
3 -0.137 0.826 0.798 13.9 0.0 ?
4 0.500 0.500 0.000 246.5 45.2 '1 CH2Cl2'
5 0.363 0.674 0.298 13.9 0.0 ?
6 0.637 0.326 0.702 13.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_submission    2021-07-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM138_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meme140_150k
_database_code_depnum_ccdc_archive 'CCDC 2324344'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H42 Cu N2 O P2, F6 P, 0.75(C4 H10 O), 0.4(C H2 Cl2)'
_chemical_formula_sum            'C57.40 H50.30 Cl0.80 Cu F6 N2 O1.75 P3'
_chemical_formula_weight         1094.90
_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'
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'
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                   9.9285(3)
_cell_length_b                   14.8219(4)
_cell_length_c                   19.2356(6)
_cell_angle_alpha                99.235(2)
_cell_angle_beta                 93.135(2)
_cell_angle_gamma                106.725(2)
_cell_volume                     2660.53(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92689
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.63
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.1212
_exptl_absorpt_correction_T_min  0.0843
_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    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1129
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 15 0.0817
-1 -1 -30 0.0862
-6 30 -7 0.0797
7 -30 3 0.0782
15 4 -4 0.1051
-30 -1 4 0.1017

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42511
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.152
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.966
_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                9342
_reflns_number_total             9771
_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 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9771
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.051
_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)+(0.1361P)²+4.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2208
_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. Restrained distances
 Cl1-C59
 1.78 with sigma of 0.02
 Cl2-C59
 1.77 with sigma of 0.02
 Cl1-C59 = Cl2-C59
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.916 with sigma of 0.03
 C1C-C1D
 1.5 with sigma of 0.02
 O3-C1C
 1.42 with sigma of 0.02
 C1A-C1B
 1.48 with sigma of 0.02
 O3-C1B
 1.41 with sigma of 0.02
 C1B-C1C
 2.3 with sigma of 0.005
 Cl1-Cl2
 2.92 with sigma of 0.04
 O3-C1A = O3-C1D
 2.37 with sigma of 0.04
 O2-C55 \\sim O2-C57
 with sigma of 0.02
 C56-C55 \\sim C58-C57
 with sigma of 0.02
 C1A-O3 \\sim O3-C1D
 with sigma of 0.04
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 O3-C1B \\sim O3-C1C
 with sigma of 0.02
 C1B-C1A \\sim C1D-C1C
 with sigma of 0.02
 O3-C1C \\sim O2-C55 \\sim O2-C57 \\sim O3-C1B
 with sigma of 0.02
 C1B-C1A \\sim C58-C57 \\sim C56-C55 \\sim C1D-C1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O3 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uiso(C56) = Uiso(C55) = Uiso(C57) = Uiso(C58)
Uiso(Cl2) = Uiso(Cl1)
Uanis(F7) = Uanis(F2) = Uanis(F8) = Uanis(F6) = Uanis(F9) = Uanis(F3) =
Uanis(F10) = Uanis(F5)
Uiso(C1A) = Uiso(C1B) = Uiso(C1C) = Uiso(C1D)
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F6(0.5) F3(0.5) F2(0.5) F5(0.5) C58(0.5) H58A(0.5) H58B(0.5)
 H58C(0.5) O2(0.5) C55(0.5) H55A(0.5) H55B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) Cl1(0.4) Cl2(0.4) C59(0.4) H59A(0.4)
 H59B(0.4) F7(0.5) F10(0.5) F8(0.5) F9(0.5) O3(0.25) C1A(0.25) H1AA(0.25)
 H1AB(0.25) H1AC(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C1C(0.25) H1CA(0.25)
 H1CB(0.25) C1D(0.25) H1DA(0.25) H1DB(0.25) H1DC(0.25)
6.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB,H1DC)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C10(H10), C50(H50), C48(H48), C9(H9), C7(H7), C42(H42), C39(H39),
 C54(H54), C20(H20), C35(H35), C45(H45), C26(H26), C41(H41), C24(H24), C53(H53),
  C51(H51), C30(H30), C47(H47), C4(H4), C40(H40), C46(H46), C8(H8), C32(H32),
 C21(H21), C34(H34), C22(H22), C52(H52), C2(H2), C27(H27), C33(H33), C23(H23),
 C14(H14), C3(H3), C28(H28), C29(H29), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.64777(5) 0.62939(3) 0.30171(2) 0.03498(17) Uani 1 1 d . . . . .
P2 P 0.58556(9) 0.58019(6) 0.18375(4) 0.0352(2) Uani 1 1 d . . . . .
P1 P 0.88041(9) 0.65150(6) 0.33416(5) 0.0390(2) Uani 1 1 d . . . . .
P3 P 0.53797(13) 1.18283(7) 0.33779(6) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.8616(3) 0.71367(17) 0.19429(13) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.5771(3) 0.7403(2) 0.35507(15) 0.0404(6) Uani 1 1 d . . . . .
F1 F 0.6080(4) 1.2805(2) 0.39297(16) 0.0846(10) Uani 1 1 d . . . . .
N2 N 0.5156(3) 0.5540(2) 0.36647(15) 0.0384(6) Uani 1 1 d . . . . .
F4 F 0.4736(3) 1.0867(2) 0.2818(2) 0.0905(10) Uani 1 1 d . . . . .
F6 F 0.6868(10) 1.1888(6) 0.3012(4) 0.0763(6) Uani 0.5 1 d . . P A 1
F3 F 0.5010(8) 1.2394(5) 0.2837(5) 0.0763(6) Uani 0.5 1 d . . P A 1
C43 C 0.4438(4) 0.4683(2) 0.15275(19) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.4517(4) 0.6076(3) 0.40834(18) 0.0387(7) Uani 1 1 d . . . . .
C37 C 0.8633(4) 0.6277(3) 0.15381(18) 0.0401(7) Uani 1 1 d . . . . .
C38 C 0.7322(4) 0.5575(2) 0.13798(18) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.6141(5) 0.8331(3) 0.3487(2) 0.0492(9) Uani 1 1 d . . . . .
C36 C 0.9826(4) 0.7703(3) 0.2375(2) 0.0443(8) Uani 1 1 d . . . . .
C19 C 0.9270(4) 0.6773(3) 0.4301(2) 0.0449(8) Uani 1 1 d . . . . .
C44 C 0.3339(4) 0.4581(3) 0.1013(2) 0.0448(8) Uani 1 1 d . . . . .
H44 H 0.330241 0.511195 0.080154 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4847(4) 0.4608(3) 0.3688(2) 0.0433(8) Uani 1 1 d . . . . .
H10 H 0.530719 0.423451 0.339708 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9517(4) 0.5534(3) 0.30312(19) 0.0438(8) Uani 1 1 d . . . . .
C49 C 0.5297(4) 0.6630(2) 0.13736(19) 0.0400(7) Uani 1 1 d . . . . .
C50 C 0.5682(5) 0.6765(3) 0.0698(2) 0.0483(9) Uani 1 1 d . . . . .
H50 H 0.627920 0.643533 0.047468 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4878(4) 0.7105(3) 0.40354(18) 0.0422(8) Uani 1 1 d . . . . .
F2 F 0.6056(8) 1.1326(5) 0.3975(4) 0.0763(6) Uani 0.5 1 d . . P A 1
C31 C 1.0040(4) 0.7540(3) 0.3058(2) 0.0479(9) Uani 1 1 d . . . . .
C48 C 0.4472(5) 0.3881(3) 0.1819(2) 0.0491(9) Uani 1 1 d . . . . .
H48 H 0.521913 0.393659 0.216852 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3896(4) 0.4160(3) 0.4113(2) 0.0508(9) Uani 1 1 d . . . . .
H9 H 0.369489 0.349259 0.410965 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3559(4) 0.5666(3) 0.4529(2) 0.0460(8) Uani 1 1 d . . . . .
H7 H 0.312340 0.605237 0.482449 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9852(4) 0.6132(3) 0.1298(2) 0.0505(9) Uani 1 1 d . . . . .
H42 H 1.073635 0.661766 0.141502 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7198(5) 0.8641(3) 0.2974(2) 0.0506(9) Uani 1 1 d . . . . .
H11A H 0.701432 0.811758 0.255725 0.061 Uiso 1 1 calc R U . . .
H11B H 0.815716 0.873309 0.320357 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7244(4) 0.4713(3) 0.0937(2) 0.0479(8) Uani 1 1 d . . . . .
H39 H 0.635590 0.423421 0.080669 0.057 Uiso 1 1 calc R U . . .
C54 C 0.4419(4) 0.7122(3) 0.1691(2) 0.0495(9) Uani 1 1 d . . . . .
H54 H 0.415372 0.703586 0.214829 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8696(5) 0.7401(3) 0.4709(2) 0.0522(9) Uani 1 1 d . . . . .
H20 H 0.806538 0.766967 0.448567 0.063 Uiso 1 1 calc R U . . .
F5 F 0.4067(7) 1.1780(5) 0.3781(4) 0.0763(6) Uani 0.5 1 d . . P A 1
C13 C 0.8248(6) 0.9831(3) 0.2205(3) 0.0650(12) Uani 1 1 d . . . . .
C35 C 1.0708(5) 0.8472(3) 0.2135(2) 0.0564(10) Uani 1 1 d . . . . .
H35 H 1.052666 0.856857 0.166657 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2295(5) 0.3707(3) 0.0806(2) 0.0546(10) Uani 1 1 d . . . . .
H45 H 0.154665 0.364845 0.045599 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0938(4) 0.5680(4) 0.2934(2) 0.0548(10) Uani 1 1 d . . . . .
H26 H 1.157115 0.631327 0.302034 0.066 Uiso 1 1 calc R U . . .
C41 C 0.9744(5) 0.5249(4) 0.0876(2) 0.0584(11) Uani 1 1 d . . . . .
H41 H 1.057451 0.512504 0.071823 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0169(4) 0.6367(4) 0.4643(2) 0.0565(10) Uani 1 1 d . . . . .
H24 H 1.055563 0.592185 0.437784 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3930(5) 0.7734(3) 0.1344(3) 0.0610(11) Uani 1 1 d . . . . .
H53 H 0.332729 0.806346 0.156224 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5183(6) 0.7385(3) 0.0356(2) 0.0600(11) Uani 1 1 d . . . . .
H51 H 0.544107 0.747463 -0.010219 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8612(4) 0.4603(3) 0.2905(2) 0.0515(9) Uani 1 1 d . . . . .
H30 H 0.764068 0.449271 0.297075 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3437(5) 0.3010(3) 0.1605(2) 0.0542(10) Uani 1 1 d . . . . .
H47 H 0.348124 0.247002 0.180293 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4344(6) 0.7726(3) 0.4464(2) 0.0603(11) Uani 1 1 d . . . . .
H4 H 0.375622 0.750889 0.481388 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8455(5) 0.4552(3) 0.0686(2) 0.0601(11) Uani 1 1 d . . . . .
H40 H 0.839682 0.396476 0.038396 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2327(5) 0.2928(3) 0.1098(3) 0.0591(11) Uani 1 1 d . . . . .
H46 H 0.159894 0.233606 0.095649 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3240(4) 0.4707(3) 0.4544(2) 0.0517(9) Uani 1 1 d . . . . .
H8 H 0.257992 0.442268 0.484419 0.062 Uiso 1 1 calc R U . . .
C32 C 1.1198(5) 0.8187(4) 0.3497(3) 0.0651(12) Uani 1 1 d . . . . .
H32 H 1.138264 0.810208 0.396821 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9034(5) 0.7644(3) 0.5442(2) 0.0600(11) Uani 1 1 d . . . . .
H21 H 0.862955 0.807306 0.571474 0.072 Uiso 1 1 calc R U . . .
C34 C 1.1836(5) 0.9091(3) 0.2570(3) 0.0672(13) Uani 1 1 d . . . . .
H34 H 1.245028 0.961264 0.240392 0.081 Uiso 1 1 calc R U . . .
C22 C 0.9936(5) 0.7270(4) 0.5768(2) 0.0638(12) Uani 1 1 d . . . . .
H22 H 1.018801 0.745193 0.626539 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4322(6) 0.7868(3) 0.0675(3) 0.0647(12) Uani 1 1 d . . . . .
H52 H 0.399390 0.829311 0.043940 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5580(7) 0.8974(3) 0.3897(3) 0.0705(14) Uani 1 1 d . . . . .
H2 H 0.582631 0.962593 0.384366 0.085 Uiso 1 1 calc R U . . .
C27 C 1.1434(5) 0.4917(4) 0.2715(2) 0.0649(13) Uani 1 1 d . . . . .
H27 H 1.240605 0.502491 0.265073 0.078 Uiso 1 1 calc R U . . .
C33 C 1.2084(6) 0.8959(4) 0.3249(3) 0.0748(15) Uani 1 1 d . . . . .
H33 H 1.286465 0.939522 0.355323 0.090 Uiso 1 1 calc R U . . .
C23 C 1.0490(5) 0.6622(4) 0.5373(2) 0.0673(13) Uani 1 1 d . . . . .
H23 H 1.109957 0.634721 0.560569 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7993(6) 0.9384(4) 0.1496(3) 0.0701(13) Uani 1 1 d . . . . .
H14 H 0.712677 0.889552 0.133173 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7179(6) 0.9561(3) 0.2717(3) 0.0692(13) Uani 1 1 d . . . . .
H12A H 0.622383 0.947440 0.248470 0.083 Uiso 1 1 calc R U . . .
H12B H 0.737493 1.009072 0.312996 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9553(7) 1.0542(4) 0.2434(4) 0.0838(17) Uani 1 1 d . . . . .
C3 C 0.4667(7) 0.8653(4) 0.4379(3) 0.0748(15) Uani 1 1 d . . . . .
H3 H 0.426257 0.908007 0.465341 0.090 Uiso 1 1 calc R U . . .
C28 C 1.0518(6) 0.3990(4) 0.2589(3) 0.0701(14) Uani 1 1 d . . . . .
H28 H 1.086483 0.346483 0.243695 0.084 Uiso 1 1 calc R U . . .
C58 C 0.5597(10) 0.9339(8) -0.0891(6) 0.0605(11) Uiso 0.5 1 d D . P B 1
H58A H 0.619521 0.942757 -0.127812 0.091 Uiso 0.5 1 calc R U P B 1
H58B H 0.595111 0.898430 -0.057288 0.091 Uiso 0.5 1 calc R U P B 1
H58C H 0.561718 0.996636 -0.062612 0.091 Uiso 0.5 1 calc R U P B 1
O2 O 0.3238(6) 0.8734(4) -0.0616(3) 0.0538(13) Uiso 0.5 1 d D . P B 1
C29 C 0.9112(6) 0.3828(4) 0.2682(3) 0.0659(12) Uani 1 1 d . . . . .
H29 H 0.848529 0.319295 0.259596 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8976(8) 0.9640(5) 0.1031(3) 0.0900(19) Uani 1 1 d . . . . .
H15 H 0.876850 0.934296 0.054601 0.108 Uiso 1 1 calc R U . . .
C16 C 1.0260(9) 1.0323(5) 0.1262(4) 0.102(2) Uani 1 1 d . . . . .
H16 H 1.094136 1.047990 0.093739 0.123 Uiso 1 1 calc R U . . .
C17 C 1.0557(9) 1.0771(5) 0.1948(5) 0.108(2) Uani 1 1 d . . . . .
C55 C 0.1862(9) 0.8184(7) -0.0748(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H55A H 0.180315 0.750649 -0.092049 0.073 Uiso 0.5 1 calc R U P B 1
H55B H 0.136247 0.840479 -0.111470 0.073 Uiso 0.5 1 calc R U P B 1
C57 C 0.4008(9) 0.8749(7) -0.1210(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H57A H 0.364921 0.907233 -0.155804 0.073 Uiso 0.5 1 calc R U P B 1
H57B H 0.394707 0.809088 -0.144297 0.073 Uiso 0.5 1 calc R U P B 1
C56 C 0.1155(11) 0.8282(7) -0.0026(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H56A H 0.014201 0.793534 -0.011508 0.091 Uiso 0.5 1 calc R U P B 1
H56B H 0.128551 0.896057 0.015968 0.091 Uiso 0.5 1 calc R U P B 1
H56C H 0.160282 0.801067 0.032021 0.091 Uiso 0.5 1 calc R U P B 1
Cl1 Cl 1.1343(8) 0.9986(6) 0.5166(4) 0.1406(15) Uiso 0.4 1 d D U P C -1
Cl2 Cl 0.8423(8) 0.9827(6) 0.5087(4) 0.1406(15) Uiso 0.4 1 d D U P C -1
C59 C 0.9869(10) 0.9878(13) 0.4569(6) 0.087(4) Uiso 0.4 1 d D U P C -1
H59A H 0.966656 0.928803 0.420637 0.105 Uiso 0.4 1 calc R U P C -1
H59B H 1.004840 1.043670 0.432803 0.105 Uiso 0.4 1 calc R U P C -1
F7 F 0.5215(8) 1.1143(5) 0.3911(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F10 F 0.3759(7) 1.1882(5) 0.3406(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F8 F 0.6928(10) 1.1777(6) 0.3234(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F9 F 0.5562(8) 1.2521(5) 0.2766(5) 0.0763(6) Uani 0.5 1 d . . P A 2
O3 O 0.3134(15) 0.8010(11) -0.1145(8) 0.081(4) Uiso 0.25 1 d D U P D 2
C1A C 0.525(2) 0.932(2) -0.1051(16) 0.094(4) Uiso 0.25 1 d D U P D 2
H1AA H 0.502573 0.914314 -0.156605 0.140 Uiso 0.25 1 d R U P D 2
H1AB H 0.544683 1.001924 -0.090925 0.140 Uiso 0.25 1 d R U P D 2
H1AC H 0.608773 0.914444 -0.090925 0.140 Uiso 0.25 1 d R U P D 2
C1B C 0.404(2) 0.8789(16) -0.0700(12) 0.094(4) Uiso 0.25 1 d D U P D 2
H1BA H 0.350748 0.924184 -0.054119 0.112 Uiso 0.25 1 d R U P D 2
H1BB H 0.440828 0.858194 -0.028329 0.112 Uiso 0.25 1 d R U P D 2
C1C C 0.1761(16) 0.7828(19) -0.1044(12) 0.094(4) Uiso 0.25 1 d D U P D 2
H1CA H 0.129617 0.807335 -0.140900 0.112 Uiso 0.25 1 d R U P D 2
H1CB H 0.134967 0.712325 -0.111080 0.112 Uiso 0.25 1 d R U P D 2
C1D C 0.141(3) 0.821(2) -0.0336(13) 0.094(4) Uiso 0.25 1 d D U P D 2
H1DA H 0.183478 0.797475 0.003822 0.140 Uiso 0.25 1 d R U P D 2
H1DB H 0.178178 0.891515 -0.025698 0.140 Uiso 0.25 1 d R U P D 2
H1DC H 0.037778 0.802705 -0.032618 0.140 Uiso 0.25 1 d R U P D 2


_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 2.2624(10) . ?
Cu1 P1 2.2744(10) . ?
Cu1 N1 2.110(3) . ?
Cu1 N2 2.075(3) . ?
P2 C43 1.826(4) . ?
P2 C38 1.826(4) . ?
P2 C49 1.817(4) . ?
P1 C19 1.828(4) . ?
P1 C25 1.825(4) . ?
P1 C31 1.838(4) . ?
P3 F1 1.598(3) . ?
P3 F4 1.583(3) . ?
P3 F6 1.657(10) . ?
P3 F3 1.527(9) . ?
P3 F2 1.674(7) . ?
P3 F5 1.543(7) . ?
P3 F7 1.539(7) . ?
P3 F10 1.637(7) . ?
P3 F8 1.598(10) . ?
P3 F9 1.665(8) . ?
O1 C37 1.387(4) . ?
O1 C36 1.387(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.359(5) . ?
N2 C6 1.351(5) . ?
N2 C10 1.335(5) . ?
C43 C44 1.390(5) . ?
C43 C48 1.401(5) . ?
C6 C5 1.482(5) . ?
C6 C7 1.390(5) . ?
C37 C38 1.394(5) . ?
C37 C42 1.380(5) . ?
C38 C39 1.397(5) . ?
C1 C11 1.506(6) . ?
C1 C2 1.398(6) . ?
C36 C31 1.389(6) . ?
C36 C35 1.385(5) . ?
C19 C20 1.389(6) . ?
C19 C24 1.401(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.387(6) . ?
C49 C50 1.403(5) . ?
C49 C54 1.394(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(6) . ?
C5 C4 1.376(6) . ?
C31 C32 1.398(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.397(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C13 C14 1.392(7) . ?
C13 C12 1.500(7) . ?
C13 C18 1.409(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.363(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.391(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.394(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.396(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.356(7) . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C8 H8 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.397(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.370(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(8) . ?
C52 H52 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(8) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.374(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 C17 1.411(10) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.599(11) . ?
O2 C55 1.361(9) . ?
O2 C57 1.408(9) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.377(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.594(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 C59 1.763(8) . ?
Cl2 C59 1.783(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O3 C1B 1.370(11) . ?
O3 C1C 1.343(11) . ?
C1A H1AA 0.9798 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9799 . ?
C1A C1B 1.499(13) . ?
C1B H1BA 0.9898 . ?
C1B H1BB 0.9901 . ?
C1C H1CA 0.9901 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.493(13) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9799 . ?
C1D H1DC 0.9799 . ?

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 113.34(4) . . ?
N1 Cu1 P2 118.58(8) . . ?
N1 Cu1 P1 111.94(9) . . ?
N2 Cu1 P2 115.99(9) . . ?
N2 Cu1 P1 112.69(9) . . ?
N2 Cu1 N1 80.35(12) . . ?
C43 P2 Cu1 118.53(12) . . ?
C38 P2 Cu1 111.52(12) . . ?
C38 P2 C43 102.03(16) . . ?
C49 P2 Cu1 116.25(12) . . ?
C49 P2 C43 102.14(17) . . ?
C49 P2 C38 104.52(16) . . ?
C19 P1 Cu1 113.58(12) . . ?
C19 P1 C31 102.44(18) . . ?
C25 P1 Cu1 117.45(13) . . ?
C25 P1 C19 103.92(18) . . ?
C25 P1 C31 102.57(18) . . ?
C31 P1 Cu1 115.04(14) . . ?
F1 P3 F6 93.0(3) . . ?
F1 P3 F2 84.5(3) . . ?
F1 P3 F10 95.0(3) . . ?
F1 P3 F8 89.1(3) . . ?
F1 P3 F9 85.4(3) . . ?
F4 P3 F1 178.0(2) . . ?
F4 P3 F6 85.0(3) . . ?
F4 P3 F2 95.4(3) . . ?
F4 P3 F10 86.8(3) . . ?
F4 P3 F8 89.0(3) . . ?
F4 P3 F9 93.7(3) . . ?
F6 P3 F2 84.8(3) . . ?
F3 P3 F1 90.0(3) . . ?
F3 P3 F4 89.7(3) . . ?
F3 P3 F6 87.8(3) . . ?
F3 P3 F2 170.6(4) . . ?
F3 P3 F5 96.3(4) . . ?
F5 P3 F1 84.2(3) . . ?
F5 P3 F4 97.8(3) . . ?
F5 P3 F6 175.0(4) . . ?
F5 P3 F2 90.8(4) . . ?
F7 P3 F1 97.4(3) . . ?
F7 P3 F4 83.4(3) . . ?
F7 P3 F10 93.2(4) . . ?
F7 P3 F8 93.1(4) . . ?
F7 P3 F9 176.9(4) . . ?
F10 P3 F9 87.9(3) . . ?
F8 P3 F10 172.0(4) . . ?
F8 P3 F9 85.5(3) . . ?
C36 O1 C37 119.0(3) . . ?
C1 N1 Cu1 128.4(3) . . ?
C1 N1 C5 119.1(3) . . ?
C5 N1 Cu1 112.5(2) . . ?
C6 N2 Cu1 113.8(2) . . ?
C10 N2 Cu1 127.6(2) . . ?
C10 N2 C6 118.6(3) . . ?
C44 C43 P2 123.6(3) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 P2 118.1(3) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 122.5(3) . . ?
O1 C37 C38 115.1(3) . . ?
C42 C37 O1 122.5(3) . . ?
C42 C37 C38 122.4(4) . . ?
C37 C38 P2 117.3(3) . . ?
C37 C38 C39 118.2(3) . . ?
C39 C38 P2 124.2(3) . . ?
N1 C1 C11 117.2(3) . . ?
N1 C1 C2 120.5(4) . . ?
C2 C1 C11 122.2(4) . . ?
O1 C36 C31 119.0(3) . . ?
C35 C36 O1 118.6(4) . . ?
C35 C36 C31 122.0(4) . . ?
C20 C19 P1 118.0(3) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 P1 123.4(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
N2 C10 H10 118.3 . . ?
N2 C10 C9 123.4(4) . . ?
C9 C10 H10 118.3 . . ?
C26 C25 P1 122.7(3) . . ?
C30 C25 P1 118.6(3) . . ?
C30 C25 C26 118.7(4) . . ?
C50 C49 P2 122.1(3) . . ?
C54 C49 P2 118.7(3) . . ?
C54 C49 C50 119.1(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
N1 C5 C6 116.6(3) . . ?
N1 C5 C4 121.8(4) . . ?
C4 C5 C6 121.6(3) . . ?
C36 C31 P1 119.4(3) . . ?
C36 C31 C32 117.0(4) . . ?
C32 C31 P1 123.5(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C37 C42 H42 121.1 . . ?
C37 C42 C41 117.9(4) . . ?
C41 C42 H42 121.1 . . ?
C1 C11 H11A 108.6 . . ?
C1 C11 H11B 108.6 . . ?
C1 C11 C12 114.8(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(4) . . ?
C53 C54 H54 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 C18 118.1(5) . . ?
C18 C13 C12 120.5(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C25 C30 H30 119.6 . . ?
C25 C30 C29 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 C11 112.4(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C18 C17 119.7(6) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C55 O2 C57 114.9(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.3(7) . . ?
O2 C55 H55A 110.1 . . ?
O2 C55 H55B 110.1 . . ?
O2 C55 C56 107.8(8) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
O2 C57 C58 104.2(7) . . ?
O2 C57 H57A 110.9 . . ?
O2 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C59 Cl2 106.1(6) . . ?
Cl1 C59 H59A 110.5 . . ?
Cl1 C59 H59B 110.5 . . ?
Cl2 C59 H59A 110.5 . . ?
Cl2 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C1C O3 C1B 115.6(11) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.2 . . ?
C1B C1A H1AB 111.2 . . ?
C1B C1A H1AC 108.0 . . ?
O3 C1B C1A 113.2(17) . . ?
O3 C1B H1BA 108.2 . . ?
O3 C1B H1BB 109.6 . . ?
C1A C1B H1BA 106.7 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 109.5 . . ?
O3 C1C H1CA 108.1 . . ?
O3 C1C H1CB 107.2 . . ?
O3 C1C C1D 117.7(16) . . ?
H1CA C1C H1CB 109.5 . . ?
C1D C1C H1CA 108.4 . . ?
C1D C1C H1CB 105.7 . . ?
C1C C1D H1DA 110.6 . . ?
C1C C1D H1DB 107.8 . . ?
C1C C1D H1DC 110.0 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?

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 C43 C44 134.2(3) . . . . ?
Cu1 P2 C43 C48 -46.7(3) . . . . ?
Cu1 P2 C38 C37 -48.1(3) . . . . ?
Cu1 P2 C38 C39 125.6(3) . . . . ?
Cu1 P2 C49 C50 140.5(3) . . . . ?
Cu1 P2 C49 C54 -41.7(3) . . . . ?
Cu1 P1 C19 C20 -42.2(3) . . . . ?
Cu1 P1 C19 C24 137.6(3) . . . . ?
Cu1 P1 C25 C26 153.3(3) . . . . ?
Cu1 P1 C25 C30 -28.5(4) . . . . ?
Cu1 P1 C31 C36 -43.4(4) . . . . ?
Cu1 P1 C31 C32 135.7(4) . . . . ?
Cu1 N1 C1 C11 -0.2(6) . . . . ?
Cu1 N1 C1 C2 -178.8(4) . . . . ?
Cu1 N1 C5 C6 -2.4(4) . . . . ?
Cu1 N1 C5 C4 177.1(3) . . . . ?
Cu1 N2 C6 C5 -1.7(4) . . . . ?
Cu1 N2 C6 C7 177.7(3) . . . . ?
Cu1 N2 C10 C9 -176.5(3) . . . . ?
P2 C43 C44 C45 -179.8(3) . . . . ?
P2 C43 C48 C47 -179.6(3) . . . . ?
P2 C38 C39 C40 -171.2(3) . . . . ?
P2 C49 C50 C51 177.8(3) . . . . ?
P2 C49 C54 C53 -177.8(3) . . . . ?
P1 C19 C20 C21 -178.6(3) . . . . ?
P1 C19 C24 C23 178.5(4) . . . . ?
P1 C25 C26 C27 178.5(3) . . . . ?
P1 C25 C30 C29 -178.6(4) . . . . ?
P1 C31 C32 C33 -179.1(4) . . . . ?
O1 C37 C38 P2 -9.9(4) . . . . ?
O1 C37 C38 C39 176.0(3) . . . . ?
O1 C37 C42 C41 -178.2(4) . . . . ?
O1 C36 C31 P1 5.5(5) . . . . ?
O1 C36 C31 C32 -173.7(4) . . . . ?
O1 C36 C35 C34 174.2(4) . . . . ?
N1 C1 C11 C12 158.5(4) . . . . ?
N1 C1 C2 C3 1.4(8) . . . . ?
N1 C5 C4 C3 2.9(7) . . . . ?
N2 C6 C5 N1 2.9(5) . . . . ?
N2 C6 C5 C4 -176.7(4) . . . . ?
N2 C6 C7 C8 -0.6(6) . . . . ?
N2 C10 C9 C8 -0.8(6) . . . . ?
C43 P2 C38 C37 -175.6(3) . . . . ?
C43 P2 C38 C39 -1.9(3) . . . . ?
C43 P2 C49 C50 -88.9(3) . . . . ?
C43 P2 C49 C54 88.9(3) . . . . ?
C43 C44 C45 C46 -0.4(7) . . . . ?
C43 C48 C47 C46 -0.8(7) . . . . ?
C6 N2 C10 C9 0.7(6) . . . . ?
C6 C5 C4 C3 -177.6(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C37 O1 C36 C31 -87.4(4) . . . . ?
C37 O1 C36 C35 99.0(4) . . . . ?
C37 C38 C39 C40 2.4(6) . . . . ?
C37 C42 C41 C40 2.1(7) . . . . ?
C38 P2 C43 C44 -103.0(3) . . . . ?
C38 P2 C43 C48 76.2(3) . . . . ?
C38 P2 C49 C50 17.1(4) . . . . ?
C38 P2 C49 C54 -165.1(3) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C1 N1 C5 C6 -179.7(3) . . . . ?
C1 N1 C5 C4 -0.1(6) . . . . ?
C1 C11 C12 C13 -179.7(4) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C36 O1 C37 C38 152.5(3) . . . . ?
C36 O1 C37 C42 -28.7(5) . . . . ?
C36 C31 C32 C33 0.0(8) . . . . ?
C36 C35 C34 C33 -1.0(8) . . . . ?
C19 P1 C25 C26 -80.4(3) . . . . ?
C19 P1 C25 C30 97.9(3) . . . . ?
C19 P1 C31 C36 -167.1(3) . . . . ?
C19 P1 C31 C32 12.0(5) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C19 C24 C23 C22 0.0(7) . . . . ?
C44 C43 C48 C47 -0.4(6) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C10 N2 C6 C5 -179.4(3) . . . . ?
C10 N2 C6 C7 0.0(5) . . . . ?
C10 C9 C8 C7 0.2(6) . . . . ?
C25 P1 C19 C20 -171.0(3) . . . . ?
C25 P1 C19 C24 8.8(4) . . . . ?
C25 P1 C31 C36 85.3(4) . . . . ?
C25 P1 C31 C32 -95.5(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C25 C30 C29 C28 0.1(7) . . . . ?
C49 P2 C43 C44 5.0(3) . . . . ?
C49 P2 C43 C48 -175.9(3) . . . . ?
C49 P2 C38 C37 78.3(3) . . . . ?
C49 P2 C38 C39 -108.0(3) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C49 C54 C53 C52 -0.4(7) . . . . ?
C50 C49 C54 C53 0.1(6) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C5 N1 C1 C11 176.5(4) . . . . ?
C5 N1 C1 C2 -2.0(6) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C5 C4 C3 C2 -3.5(9) . . . . ?
C31 P1 C19 C20 82.5(3) . . . . ?
C31 P1 C19 C24 -97.7(4) . . . . ?
C31 P1 C25 C26 26.0(4) . . . . ?
C31 P1 C25 C30 -155.7(3) . . . . ?
C31 C36 C35 C34 0.8(7) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C48 C43 C44 C45 1.1(6) . . . . ?
C48 C47 C46 C45 1.5(7) . . . . ?
C7 C6 C5 N1 -176.5(3) . . . . ?
C7 C6 C5 C4 4.0(6) . . . . ?
C42 C37 C38 P2 171.3(3) . . . . ?
C42 C37 C38 C39 -2.8(5) . . . . ?
C42 C41 C40 C39 -2.4(7) . . . . ?
C11 C1 C2 C3 -177.1(5) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
C54 C53 C52 C51 0.6(7) . . . . ?
C20 C19 C24 C23 -1.7(6) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C13 C14 C15 C16 2.3(9) . . . . ?
C13 C18 C17 C16 1.1(11) . . . . ?
C35 C36 C31 P1 178.9(3) . . . . ?
C35 C36 C31 C32 -0.3(6) . . . . ?
C35 C34 C33 C32 0.7(9) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
C30 C25 C26 C27 0.2(6) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C2 C1 C11 C12 -23.0(7) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C14 C13 C12 C11 79.2(6) . . . . ?
C14 C13 C18 C17 -0.6(8) . . . . ?
C14 C15 C16 C17 -1.8(11) . . . . ?
C12 C13 C14 C15 179.7(5) . . . . ?
C12 C13 C18 C17 178.6(6) . . . . ?
C18 C13 C14 C15 -1.1(8) . . . . ?
C18 C13 C12 C11 -100.0(6) . . . . ?
C15 C16 C17 C18 0.0(12) . . . . ?
C55 O2 C57 C58 -173.9(8) . . . . ?
C57 O2 C55 C56 -178.1(7) . . . . ?
C1B O3 C1C C1D -22(3) . . . . ?
C1C O3 C1B C1A -144(3) . . . . ?

_olex2_date_sample_submission    2021-07-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM140_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mem139_150k
_database_code_depnum_ccdc_archive 'CCDC 2324345'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H54 Cu N2 O P2, F6 P, 0.4(C4 H9 O), 0.4(C4 H10 O)'
_chemical_formula_sum            'C59.20 H61.60 Cu F6 N2 O1.80 P3'
_chemical_formula_weight         1100.35
_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                   11.1704(2)
_cell_length_b                   15.2169(3)
_cell_length_c                   18.9218(3)
_cell_angle_alpha                113.4400(10)
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                109.8700(10)
_cell_volume                     2732.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    94011
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.3659
_exptl_absorpt_correction_T_min  0.2650
_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    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 30 0.2123
-2 -30 13 0.0429
3 30 -29 0.0898
-6 10 1 0.1237
7 -30 18 0.1175
-25 -30 12 0.1760
-1 30 -11 0.0604
1 3 -30 0.1754
23 30 -6 0.1236
3 -5 0 0.1720

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48998
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.264
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_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                9417
_reflns_number_total             10128
_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 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0044(4)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²+4.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2025
_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. Restrained distances
 O2-C1B
 1.41 with sigma of 0.02
 O2-C1C
 1.42 with sigma of 0.02
 C1A-C1B
 1.48 with sigma of 0.02
 C1C-C1D
 1.5 with sigma of 0.02
 C1G-C1H
 1.5 with sigma of 0.02
 C1E-C1F
 1.48 with sigma of 0.02
 O3-C1F
 1.41 with sigma of 0.02
 O3-C1G
 1.42 with sigma of 0.02
 O2-C1A = O2-C1D
 2.37 with sigma of 0.04
 O3-C1E = O3-C1H
 2.37 with sigma of 0.04
 C1A-O2 \\sim O2-C1D
 with sigma of 0.04
 O2-C1B \\sim O2-C1C
 with sigma of 0.02
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 C1E-O3 \\sim O3-C1H
 with sigma of 0.04
 C1E-C1F \\sim C1G-C1H
 with sigma of 0.02
 O3-C1F \\sim O3-C1G
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C1E \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(F10) = Uanis(F2) = Uanis(F9) = Uanis(F3) = Uanis(F8) = Uanis(F6) =
Uanis(F7) = Uanis(F5)
4. Rigid body (RIGU) restrains
 O2, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1E, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F6(0.75) F3(0.75) F2(0.75) F5(0.75) O2(0.4) C1A(0.4) H1AA(0.4)
 H1AB(0.4) H1AC(0.4) C1B(0.4) H1BA(0.4) H1BB(0.4) C1C(0.4) H1C(0.4) C1D(0.4)
 H1DA(0.4) H1DB(0.4) H1DC(0.4) O3(0.4) C1E(0.4) H1EA(0.4) H1EB(0.4) H1EC(0.4)
 C1F(0.4) H1FA(0.4) H1FB(0.4) C1G(0.4) H1GA(0.4) H1GB(0.4) C1H(0.4) H1HA(0.4)
 H1HB(0.4) H1HC(0.4) F7(0.25) F10(0.25) F9(0.25) F8(0.25)
6.a Ternary CH refined with riding coordinates:
 C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C1B(H1BA,
 H1BB), C1F(H1FA,H1FB), C1G(H1GA,H1GB)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C41(H41), C39(H39), C31(H31), C22(H22), C52(H52),
 C46(H46), C25(H25), C20(H20), C40(H40), C10(H10), C29(H29), C33(H33), C21(H21),
  C28(H28), C53(H53), C9(H9), C4(H4), C27(H27), C26(H26), C2(H2), C47(H47),
 C8(H8), C32(H32), C7(H7), C50(H50), C56(H56), C3(H3), C54(H54), C48(H48),
 C49(H49), C55(H55), C1C(H1C)
6.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C1H(H1HA,
 H1HB,H1HC)
;
_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 0.30469(4) 0.33751(4) 0.67355(3) 0.03611(18) Uani 1 1 d . . . . .
P2 P 0.37299(8) 0.39193(7) 0.80289(5) 0.0356(2) Uani 1 1 d . . . . .
P1 P 0.45874(8) 0.31384(6) 0.59960(5) 0.0356(2) Uani 1 1 d . . . . .
P3 P -0.15745(9) 0.15397(8) 0.35278(6) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.5971(2) 0.47782(17) 0.74604(13) 0.0369(5) Uani 1 1 d . . . . .
F1 F -0.0257(2) 0.2043(3) 0.41219(17) 0.0774(8) Uani 1 1 d . . . . .
F4 F -0.2889(3) 0.1028(2) 0.29260(16) 0.0719(7) Uani 1 1 d . . . . .
N1 N 0.1860(3) 0.4007(2) 0.64094(16) 0.0398(6) Uani 1 1 d . . . . .
N2 N 0.1335(3) 0.2104(2) 0.63083(17) 0.0419(6) Uani 1 1 d . . . . .
F6 F -0.2121(4) 0.2356(4) 0.4082(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C37 C 0.5926(3) 0.5558(3) 0.81503(19) 0.0369(7) Uani 1 1 d . . . . .
F3 F -0.1009(4) 0.2245(4) 0.3072(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C18 C 0.4095(3) 0.2415(3) 0.4941(2) 0.0380(7) Uani 1 1 d . . . . .
C38 C 0.4914(3) 0.5247(3) 0.8533(2) 0.0384(7) Uani 1 1 d . . . . .
C44 C 0.6435(3) 0.5082(3) 0.68852(19) 0.0366(7) Uani 1 1 d . . . . .
C19 C 0.4916(3) 0.2026(3) 0.4465(2) 0.0417(7) Uani 1 1 d . . . . .
H19 H 0.575171 0.214166 0.469186 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2873(3) 0.2224(3) 0.4595(2) 0.0408(7) Uani 1 1 d . . . . .
H23 H 0.230760 0.248075 0.491078 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6841(3) 0.6550(3) 0.8421(2) 0.0405(7) Uani 1 1 d . . . . .
C30 C 0.5894(3) 0.4327(3) 0.6117(2) 0.0382(7) Uani 1 1 d . . . . .
C51 C 0.4531(3) 0.3190(3) 0.8283(2) 0.0415(7) Uani 1 1 d . . . . .
C34 C 0.7352(3) 0.6053(3) 0.7080(2) 0.0407(7) Uani 1 1 d . . . . .
C24 C 0.5387(3) 0.2402(3) 0.6236(2) 0.0393(7) Uani 1 1 d . . . . .
C45 C 0.2446(3) 0.3903(3) 0.8621(2) 0.0402(7) Uani 1 1 d . . . . .
C41 C 0.6774(4) 0.7259(3) 0.9148(2) 0.0464(8) Uani 1 1 d . . . . .
H41 H 0.739536 0.794673 0.936568 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7894(3) 0.6788(3) 0.7942(2) 0.0443(8) Uani 1 1 d . . . . .
C39 C 0.4877(3) 0.5980(3) 0.9255(2) 0.0416(7) Uani 1 1 d . . . . .
H39 H 0.421469 0.580030 0.953869 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6347(4) 0.4592(3) 0.5516(2) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.601062 0.410930 0.498564 0.055 Uiso 1 1 calc R U . . .
F2 F -0.0998(4) 0.0756(4) 0.2954(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C22 C 0.2470(4) 0.1660(3) 0.3793(2) 0.0453(8) Uani 1 1 d . . . . .
H22 H 0.163084 0.153140 0.356130 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0624(3) 0.3311(3) 0.6087(2) 0.0447(8) Uani 1 1 d . . . . .
C52 C 0.5786(4) 0.3649(3) 0.8713(2) 0.0472(8) Uani 1 1 d . . . . .
H52 H 0.625877 0.436886 0.888512 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2568(4) 0.3872(3) 0.9345(2) 0.0479(8) Uani 1 1 d . . . . .
H46 H 0.334179 0.385832 0.954705 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0344(3) 0.2260(3) 0.6033(2) 0.0427(8) Uani 1 1 d . . . . .
C25 C 0.4665(4) 0.1358(3) 0.6022(2) 0.0486(8) Uani 1 1 d . . . . .
H25 H 0.381055 0.105398 0.573755 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4507(4) 0.1474(3) 0.3665(2) 0.0456(8) Uani 1 1 d . . . . .
H20 H 0.507014 0.122232 0.334358 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5810(4) 0.6973(3) 0.9560(2) 0.0465(8) Uani 1 1 d . . . . .
H40 H 0.578983 0.746675 1.005818 0.056 Uiso 1 1 calc R U . . .
F5 F -0.2139(4) 0.0840(4) 0.3954(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C10 C 0.1135(4) 0.1173(3) 0.6284(2) 0.0472(8) Uani 1 1 d . . . . .
H10 H 0.184335 0.106586 0.647099 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2197(4) 0.4974(3) 0.6469(2) 0.0449(8) Uani 1 1 d . . . . .
C29 C 0.6638(4) 0.2833(3) 0.6655(2) 0.0463(8) Uani 1 1 d . . . . .
H29 H 0.715554 0.353883 0.679840 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3585(4) 0.5688(3) 0.6804(2) 0.0466(8) Uani 1 1 d . . . . .
H11A H 0.407147 0.562027 0.636500 0.056 Uiso 1 1 calc R U . . .
H11B H 0.393648 0.543912 0.713824 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7783(4) 0.6276(3) 0.6454(2) 0.0482(8) Uani 1 1 d . . . . .
H33 H 0.842626 0.693125 0.655771 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3288(4) 0.1286(3) 0.3330(2) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.301153 0.089948 0.278079 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7125(4) 0.2223(3) 0.6863(2) 0.0553(10) Uani 1 1 d . . . . .
H28 H 0.796997 0.252259 0.715934 0.066 Uiso 1 1 calc R U . . .
C53 C 0.6338(4) 0.3053(4) 0.8889(3) 0.0573(10) Uani 1 1 d . . . . .
H53 H 0.718743 0.337066 0.918344 0.069 Uiso 1 1 calc R U . . .
C9 C -0.0058(4) 0.0357(3) 0.5999(2) 0.0550(9) Uani 1 1 d . . . . .
H9 H -0.017137 -0.029283 0.599518 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0293(4) 0.3586(3) 0.5826(2) 0.0531(9) Uani 1 1 d . . . . .
H4 H -0.115316 0.309861 0.560849 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6402(4) 0.1197(3) 0.6646(3) 0.0545(10) Uani 1 1 d . . . . .
H27 H 0.674673 0.078798 0.678928 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5170(4) 0.0761(3) 0.6218(3) 0.0562(10) Uani 1 1 d . . . . .
H26 H 0.467178 0.004785 0.605763 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1304(4) 0.5273(4) 0.6196(2) 0.0548(9) Uani 1 1 d . . . . .
H2 H 0.155436 0.595020 0.622541 0.066 Uiso 1 1 calc R U . . .
C47 C 0.1573(4) 0.3860(3) 0.9768(2) 0.0546(10) Uani 1 1 d . . . . .
H47 H 0.166017 0.383126 1.025828 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1071(4) 0.0521(3) 0.5722(3) 0.0568(10) Uani 1 1 d . . . . .
H8 H -0.190378 -0.001551 0.552933 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7284(4) 0.5554(3) 0.5693(2) 0.0515(9) Uani 1 1 d . . . . .
H32 H 0.758952 0.572139 0.527885 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0871(4) 0.1469(3) 0.5724(2) 0.0527(9) Uani 1 1 d . . . . .
H7 H -0.155744 0.158057 0.551677 0.063 Uiso 1 1 calc R U . . .
C42 C 0.8348(5) 0.7922(3) 0.8072(3) 0.0615(11) Uani 1 1 d . . . . .
H42A H 0.900663 0.805290 0.775166 0.092 Uiso 1 1 calc R U . . .
H42B H 0.871533 0.837517 0.862571 0.092 Uiso 1 1 calc R U . . .
H42C H 0.761069 0.806019 0.792314 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1309(4) 0.3918(4) 0.8338(2) 0.0545(10) Uani 1 1 d . . . . .
H50 H 0.121085 0.393476 0.784447 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3872(4) 0.6843(3) 0.7288(2) 0.0528(9) Uani 1 1 d . . . . .
H12A H 0.330957 0.704814 0.702917 0.063 Uiso 1 1 calc R U . . .
H12B H 0.477891 0.723988 0.728270 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3875(4) 0.2135(3) 0.8038(2) 0.0538(9) Uani 1 1 d . . . . .
H56 H 0.302254 0.180905 0.774633 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0054(4) 0.4572(4) 0.5884(3) 0.0606(11) Uani 1 1 d . . . . .
H3 H -0.056867 0.477135 0.570935 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5674(5) 0.2014(4) 0.8642(3) 0.0588(11) Uani 1 1 d . . . . .
H54 H 0.606207 0.161474 0.876643 0.071 Uiso 1 1 calc R U . . .
C48 C 0.0443(4) 0.3889(4) 0.9480(3) 0.0615(11) Uani 1 1 d . . . . .
H48 H -0.023448 0.389617 0.977748 0.074 Uiso 1 1 calc R U . . .
C43 C 0.9034(4) 0.6573(4) 0.8193(3) 0.0638(11) Uani 1 1 d . . . . .
H43A H 0.873538 0.585436 0.812369 0.096 Uiso 1 1 calc R U . . .
H43B H 0.939979 0.703923 0.874480 0.096 Uiso 1 1 calc R U . . .
H43C H 0.969824 0.668761 0.787176 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3678(5) 0.7155(3) 0.8148(2) 0.0566(10) Uani 1 1 d . . . . .
H13 H 0.434051 0.704891 0.843109 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0307(4) 0.3909(5) 0.8765(3) 0.0690(13) Uani 1 1 d . . . . .
H49 H -0.047062 0.391552 0.856199 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4443(5) 0.1549(3) 0.8214(3) 0.0635(11) Uani 1 1 d . . . . .
H55 H 0.398381 0.082705 0.803881 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2333(5) 0.6506(5) 0.8217(3) 0.0763(15) Uani 1 1 d . . . . .
H14A H 0.167352 0.659657 0.792672 0.092 Uiso 1 1 calc R U . . .
H14B H 0.221516 0.576664 0.796363 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2097(6) 0.6780(6) 0.9060(3) 0.0865(17) Uani 1 1 d . . . . .
H15A H 0.124568 0.630425 0.905955 0.130 Uiso 1 1 calc R U . . .
H15B H 0.212709 0.749086 0.930008 0.130 Uiso 1 1 calc R U . . .
H15C H 0.276648 0.672176 0.935864 0.130 Uiso 1 1 calc R U . . .
C16 C 0.3847(7) 0.8292(4) 0.8551(3) 0.0865(16) Uani 1 1 d . . . . .
H16A H 0.316974 0.838869 0.828084 0.104 Uiso 1 1 calc R U . . .
H16B H 0.369590 0.845092 0.909489 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5092(8) 0.9036(5) 0.8577(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.519523 0.896695 0.804629 0.167 Uiso 1 1 calc R U . . .
H17B H 0.578135 0.890646 0.879503 0.167 Uiso 1 1 calc R U . . .
H17C H 0.514037 0.973683 0.890668 0.167 Uiso 1 1 calc R U . . .
O2 O 0.0155(17) 0.0672(18) 0.8981(13) 0.126(6) Uani 0.4 1 d D U P B 1
C1A C -0.1455(16) 0.1109(15) 0.8505(15) 0.127(10) Uani 0.4 1 d D U P B 1
H1AA H -0.174032 0.122246 0.806703 0.191 Uiso 0.4 1 calc R U P B 1
H1AB H -0.135637 0.170408 0.899809 0.191 Uiso 0.4 1 calc R U P B 1
H1AC H -0.209864 0.048283 0.850532 0.191 Uiso 0.4 1 calc R U P B 1
C1B C -0.0193(17) 0.0984(16) 0.8419(13) 0.112(6) Uani 0.4 1 d D U P B 1
H1BA H -0.025418 0.045890 0.788600 0.134 Uiso 0.4 1 calc R U P B 1
H1BB H 0.048348 0.164747 0.848881 0.134 Uiso 0.4 1 calc R U P B 1
C1C C 0.1382(16) 0.0650(15) 0.8930(11) 0.099(5) Uani 0.4 1 d D U P B 1
H1C H 0.198656 0.103484 0.871204 0.119 Uiso 0.4 1 calc R U P B 1
C1D C 0.168(3) -0.002(3) 0.924(2) 0.113(8) Uani 0.4 1 d D U P B 1
H1DA H 0.145228 -0.071883 0.882170 0.170 Uiso 0.4 1 calc R U P B 1
H1DB H 0.118383 -0.006117 0.965959 0.170 Uiso 0.4 1 calc R U P B 1
H1DC H 0.260758 0.026801 0.945516 0.170 Uiso 0.4 1 calc R U P B 1
O3 O 0.0452(13) 0.0463(10) 0.9252(9) 0.102(4) Uani 0.4 1 d D U P C 2
C1E C -0.103(2) 0.1080(17) 0.8898(16) 0.126(8) Uani 0.4 1 d D U P C 2
H1EA H -0.122168 0.137066 0.855231 0.189 Uiso 0.4 1 calc R U P C 2
H1EB H -0.089466 0.157721 0.944411 0.189 Uiso 0.4 1 calc R U P C 2
H1EC H -0.175206 0.043738 0.880192 0.189 Uiso 0.4 1 calc R U P C 2
C1F C 0.020(3) 0.085(3) 0.8733(15) 0.126(7) Uani 0.4 1 d D U P C 2
H1FA H 0.006612 0.033960 0.818550 0.151 Uiso 0.4 1 calc R U P C 2
H1FB H 0.092963 0.149389 0.881425 0.151 Uiso 0.4 1 calc R U P C 2
C1G C 0.154(2) 0.019(2) 0.9123(16) 0.098(5) Uani 0.4 1 d D U P C 2
H1GA H 0.232217 0.081835 0.923109 0.118 Uiso 0.4 1 calc R U P C 2
H1GB H 0.142609 -0.030265 0.857131 0.118 Uiso 0.4 1 calc R U P C 2
C1H C 0.1705(17) -0.0291(14) 0.9665(10) 0.101(5) Uani 0.4 1 d D U P C 2
H1HA H 0.089752 -0.086470 0.959153 0.152 Uiso 0.4 1 calc R U P C 2
H1HB H 0.191857 0.023034 1.020877 0.152 Uiso 0.4 1 calc R U P C 2
H1HC H 0.240357 -0.054994 0.954203 0.152 Uiso 0.4 1 calc R U P C 2
F7 F -0.2402(12) 0.1363(11) 0.4216(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F10 F -0.1594(13) 0.0401(11) 0.3168(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F9 F -0.0750(12) 0.1650(11) 0.2910(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F8 F -0.1744(13) 0.2625(12) 0.3952(9) 0.0794(5) Uani 0.25 1 d . . P A 2


_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 2.2714(9) . ?
Cu1 P1 2.2676(9) . ?
Cu1 N1 2.092(3) . ?
Cu1 N2 2.061(3) . ?
P2 C38 1.831(4) . ?
P2 C51 1.830(4) . ?
P2 C45 1.833(4) . ?
P1 C18 1.818(4) . ?
P1 C30 1.822(4) . ?
P1 C24 1.825(3) . ?
P3 F1 1.586(3) . ?
P3 F4 1.589(3) . ?
P3 F6 1.585(5) . ?
P3 F3 1.609(4) . ?
P3 F2 1.590(4) . ?
P3 F5 1.557(4) . ?
P3 F7 1.664(13) . ?
P3 F10 1.582(13) . ?
P3 F9 1.525(13) . ?
P3 F8 1.603(16) . ?
O1 C37 1.387(4) . ?
O1 C44 1.386(4) . ?
N1 C5 1.366(5) . ?
N1 C1 1.345(5) . ?
N2 C6 1.347(5) . ?
N2 C10 1.338(5) . ?
C37 C38 1.400(5) . ?
C37 C36 1.380(5) . ?
C18 C19 1.406(5) . ?
C18 C23 1.388(5) . ?
C38 C39 1.390(5) . ?
C44 C30 1.404(5) . ?
C44 C34 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(5) . ?
C36 C41 1.393(5) . ?
C36 C35 1.529(5) . ?
C30 C31 1.398(5) . ?
C51 C52 1.401(5) . ?
C51 C56 1.389(5) . ?
C34 C35 1.529(5) . ?
C34 C33 1.406(5) . ?
C24 C25 1.396(5) . ?
C24 C29 1.393(5) . ?
C45 C46 1.396(5) . ?
C45 C50 1.381(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.390(5) . ?
C35 C42 1.535(5) . ?
C35 C43 1.531(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(5) . ?
C5 C6 1.482(5) . ?
C5 C4 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(5) . ?
C6 C7 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C40 H40 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.390(6) . ?
C1 C11 1.505(6) . ?
C1 C2 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.392(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(6) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.372(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(6) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.390(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.544(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.386(6) . ?
C3 H3 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.533(7) . ?
C13 C16 1.528(7) . ?
C49 H49 0.9500 . ?
C55 H55 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.450(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O2 C1B 1.423(14) . ?
O2 C1C 1.386(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.487(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.491(14) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O3 C1F 1.404(15) . ?
O3 C1G 1.406(14) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C1F 1.527(15) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.521(15) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?

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 113.29(3) . . ?
N1 Cu1 P2 118.65(8) . . ?
N1 Cu1 P1 115.66(8) . . ?
N2 Cu1 P2 112.22(8) . . ?
N2 Cu1 P1 112.36(9) . . ?
N2 Cu1 N1 80.27(12) . . ?
C38 P2 Cu1 115.32(11) . . ?
C38 P2 C45 103.37(16) . . ?
C51 P2 Cu1 116.57(12) . . ?
C51 P2 C38 102.12(16) . . ?
C51 P2 C45 103.05(16) . . ?
C45 P2 Cu1 114.56(11) . . ?
C18 P1 Cu1 118.38(11) . . ?
C18 P1 C30 103.69(15) . . ?
C18 P1 C24 102.19(15) . . ?
C30 P1 Cu1 114.69(11) . . ?
C30 P1 C24 104.78(16) . . ?
C24 P1 Cu1 111.54(11) . . ?
F1 P3 F4 179.42(18) . . ?
F1 P3 F3 92.9(2) . . ?
F1 P3 F2 87.30(19) . . ?
F1 P3 F7 90.4(5) . . ?
F1 P3 F8 87.4(5) . . ?
F4 P3 F3 86.99(19) . . ?
F4 P3 F2 92.13(19) . . ?
F4 P3 F7 90.0(5) . . ?
F4 P3 F8 93.1(5) . . ?
F6 P3 F1 92.7(2) . . ?
F6 P3 F4 87.9(2) . . ?
F6 P3 F3 90.9(2) . . ?
F6 P3 F2 177.4(2) . . ?
F2 P3 F3 86.5(2) . . ?
F5 P3 F1 88.1(2) . . ?
F5 P3 F4 92.0(2) . . ?
F5 P3 F6 89.6(2) . . ?
F5 P3 F3 178.9(2) . . ?
F5 P3 F2 93.0(2) . . ?
F10 P3 F1 95.8(5) . . ?
F10 P3 F4 83.7(5) . . ?
F10 P3 F7 92.9(7) . . ?
F10 P3 F8 171.0(7) . . ?
F9 P3 F1 86.7(5) . . ?
F9 P3 F4 92.8(5) . . ?
F9 P3 F7 175.0(7) . . ?
F9 P3 F10 83.4(7) . . ?
F9 P3 F8 105.2(7) . . ?
F8 P3 F7 78.7(7) . . ?
C44 O1 C37 115.8(2) . . ?
C5 N1 Cu1 112.9(2) . . ?
C1 N1 Cu1 127.4(2) . . ?
C1 N1 C5 119.6(3) . . ?
C6 N2 Cu1 114.5(2) . . ?
C10 N2 Cu1 126.5(2) . . ?
C10 N2 C6 119.0(3) . . ?
O1 C37 C38 114.8(3) . . ?
C36 C37 O1 120.7(3) . . ?
C36 C37 C38 124.5(3) . . ?
C19 C18 P1 121.5(3) . . ?
C23 C18 P1 119.7(3) . . ?
C23 C18 C19 118.8(3) . . ?
C37 C38 P2 117.2(3) . . ?
C39 C38 P2 125.6(3) . . ?
C39 C38 C37 117.2(3) . . ?
O1 C44 C30 114.5(3) . . ?
C34 C44 O1 120.8(3) . . ?
C34 C44 C30 124.7(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C37 C36 C41 116.3(3) . . ?
C37 C36 C35 119.2(3) . . ?
C41 C36 C35 124.3(3) . . ?
C44 C30 P1 117.1(2) . . ?
C31 C30 P1 126.1(3) . . ?
C31 C30 C44 116.6(3) . . ?
C52 C51 P2 122.9(3) . . ?
C56 C51 P2 118.9(3) . . ?
C56 C51 C52 118.2(3) . . ?
C44 C34 C35 119.3(3) . . ?
C44 C34 C33 116.4(3) . . ?
C33 C34 C35 124.2(3) . . ?
C25 C24 P1 117.4(3) . . ?
C29 C24 P1 124.0(3) . . ?
C29 C24 C25 118.5(3) . . ?
C46 C45 P2 122.6(3) . . ?
C50 C45 P2 118.7(3) . . ?
C50 C45 C46 118.6(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C36 C35 C34 108.3(3) . . ?
C36 C35 C42 110.8(3) . . ?
C36 C35 C43 108.6(3) . . ?
C34 C35 C42 111.2(3) . . ?
C34 C35 C43 108.1(3) . . ?
C43 C35 C42 109.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
N1 C5 C6 116.0(3) . . ?
N1 C5 C4 121.1(4) . . ?
C4 C5 C6 122.9(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
N2 C6 C5 116.3(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 122.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(4) . . ?
C9 C10 H10 118.4 . . ?
N1 C1 C11 116.8(3) . . ?
N1 C1 C2 120.8(4) . . ?
C2 C1 C11 122.3(4) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C1 C11 H11A 107.8 . . ?
C1 C11 H11B 107.8 . . ?
C1 C11 C12 117.9(3) . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C50 H50 119.5 . . ?
C45 C50 C49 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C11 C12 C13 115.4(3) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(4) . . ?
C55 C54 H54 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C13 H13 108.5 . . ?
C14 C13 C12 112.1(4) . . ?
C14 C13 H13 108.5 . . ?
C16 C13 C12 111.3(4) . . ?
C16 C13 H13 108.5 . . ?
C16 C13 C14 107.9(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.1(5) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 108.3 . . ?
C13 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 C13 116.1(6) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1C O2 C1B 109.2(17) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
O2 C1B C1A 110.7(16) . . ?
O2 C1B H1BA 109.5 . . ?
O2 C1B H1BB 109.5 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.1 . . ?
O2 C1C H1C 122.5 . . ?
O2 C1C C1D 115.1(17) . . ?
C1D C1C H1C 122.5 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1F O3 C1G 111.5(16) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1F C1E H1EA 109.5 . . ?
C1F C1E H1EB 109.5 . . ?
C1F C1E H1EC 109.5 . . ?
O3 C1F C1E 107.5(15) . . ?
O3 C1F H1FA 110.2 . . ?
O3 C1F H1FB 110.2 . . ?
C1E C1F H1FA 110.2 . . ?
C1E C1F H1FB 110.2 . . ?
H1FA C1F H1FB 108.5 . . ?
O3 C1G H1GA 110.0 . . ?
O3 C1G H1GB 110.0 . . ?
O3 C1G C1H 108.5(14) . . ?
H1GA C1G H1GB 108.4 . . ?
C1H C1G H1GA 110.0 . . ?
C1H C1G H1GB 110.0 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?

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 C37 -44.1(3) . . . . ?
Cu1 P2 C38 C39 134.3(3) . . . . ?
Cu1 P2 C51 C52 122.5(3) . . . . ?
Cu1 P2 C51 C56 -57.3(3) . . . . ?
Cu1 P2 C45 C46 158.2(3) . . . . ?
Cu1 P2 C45 C50 -21.5(4) . . . . ?
Cu1 P1 C18 C19 -164.6(2) . . . . ?
Cu1 P1 C18 C23 14.2(3) . . . . ?
Cu1 P1 C30 C44 45.9(3) . . . . ?
Cu1 P1 C30 C31 -129.0(3) . . . . ?
Cu1 P1 C24 C25 69.8(3) . . . . ?
Cu1 P1 C24 C29 -106.3(3) . . . . ?
Cu1 N1 C5 C6 0.6(4) . . . . ?
Cu1 N1 C5 C4 -179.1(3) . . . . ?
Cu1 N1 C1 C11 0.3(5) . . . . ?
Cu1 N1 C1 C2 177.4(3) . . . . ?
Cu1 N2 C6 C5 -0.8(4) . . . . ?
Cu1 N2 C6 C7 179.8(3) . . . . ?
Cu1 N2 C10 C9 178.8(3) . . . . ?
P2 C38 C39 C40 -177.6(3) . . . . ?
P2 C51 C52 C53 179.8(3) . . . . ?
P2 C51 C56 C55 179.7(3) . . . . ?
P2 C45 C46 C47 -180.0(3) . . . . ?
P2 C45 C50 C49 -179.9(4) . . . . ?
P1 C18 C19 C20 179.6(3) . . . . ?
P1 C18 C23 C22 -179.0(3) . . . . ?
P1 C30 C31 C32 175.2(3) . . . . ?
P1 C24 C25 C26 -176.5(3) . . . . ?
P1 C24 C29 C28 174.8(3) . . . . ?
O1 C37 C38 P2 -5.9(4) . . . . ?
O1 C37 C38 C39 175.5(3) . . . . ?
O1 C37 C36 C41 -175.2(3) . . . . ?
O1 C37 C36 C35 1.3(5) . . . . ?
O1 C44 C30 P1 5.6(4) . . . . ?
O1 C44 C30 C31 -179.0(3) . . . . ?
O1 C44 C34 C35 1.9(5) . . . . ?
O1 C44 C34 C33 178.4(3) . . . . ?
N1 C5 C6 N2 0.1(5) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
N1 C5 C4 C3 0.8(6) . . . . ?
N1 C1 C11 C12 -147.1(3) . . . . ?
N1 C1 C2 C3 1.9(6) . . . . ?
N2 C6 C7 C8 1.9(6) . . . . ?
N2 C10 C9 C8 0.8(6) . . . . ?
C37 O1 C44 C30 -148.6(3) . . . . ?
C37 O1 C44 C34 31.5(4) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C37 C36 C41 C40 -1.6(5) . . . . ?
C37 C36 C35 C34 28.9(4) . . . . ?
C37 C36 C35 C42 151.1(4) . . . . ?
C37 C36 C35 C43 -88.3(4) . . . . ?
C18 P1 C30 C44 176.5(3) . . . . ?
C18 P1 C30 C31 1.6(3) . . . . ?
C18 P1 C24 C25 -57.6(3) . . . . ?
C18 P1 C24 C29 126.2(3) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C18 C23 C22 C21 -0.2(5) . . . . ?
C38 P2 C51 C52 -4.2(3) . . . . ?
C38 P2 C51 C56 176.1(3) . . . . ?
C38 P2 C45 C46 -75.5(3) . . . . ?
C38 P2 C45 C50 104.8(3) . . . . ?
C38 C37 C36 C41 3.9(5) . . . . ?
C38 C37 C36 C35 -179.7(3) . . . . ?
C38 C39 C40 C41 1.2(6) . . . . ?
C44 O1 C37 C38 147.6(3) . . . . ?
C44 O1 C37 C36 -33.2(4) . . . . ?
C44 C30 C31 C32 0.3(5) . . . . ?
C44 C34 C35 C36 -30.5(4) . . . . ?
C44 C34 C35 C42 -152.6(3) . . . . ?
C44 C34 C35 C43 87.0(4) . . . . ?
C44 C34 C33 C32 1.0(6) . . . . ?
C19 C18 C23 C22 -0.2(5) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C23 C18 C19 C20 0.8(5) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C36 C37 C38 P2 175.0(3) . . . . ?
C36 C37 C38 C39 -3.6(5) . . . . ?
C36 C41 C40 C39 -0.9(6) . . . . ?
C30 P1 C18 C19 67.1(3) . . . . ?
C30 P1 C18 C23 -114.1(3) . . . . ?
C30 P1 C24 C25 -165.5(3) . . . . ?
C30 P1 C24 C29 18.3(3) . . . . ?
C30 C44 C34 C35 -177.9(3) . . . . ?
C30 C44 C34 C33 -1.4(5) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C51 P2 C38 C37 83.3(3) . . . . ?
C51 P2 C38 C39 -98.2(3) . . . . ?
C51 P2 C45 C46 30.6(4) . . . . ?
C51 P2 C45 C50 -149.2(3) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C51 C56 C55 C54 0.5(7) . . . . ?
C34 C44 C30 P1 -174.6(3) . . . . ?
C34 C44 C30 C31 0.8(5) . . . . ?
C34 C33 C32 C31 0.0(6) . . . . ?
C24 P1 C18 C19 -41.7(3) . . . . ?
C24 P1 C18 C23 137.1(3) . . . . ?
C24 P1 C30 C44 -76.7(3) . . . . ?
C24 P1 C30 C31 108.4(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C24 C29 C28 C27 1.5(6) . . . . ?
C45 P2 C38 C37 -169.9(3) . . . . ?
C45 P2 C38 C39 8.5(3) . . . . ?
C45 P2 C51 C52 -111.2(3) . . . . ?
C45 P2 C51 C56 69.0(3) . . . . ?
C45 C46 C47 C48 -0.6(7) . . . . ?
C45 C50 C49 C48 0.3(8) . . . . ?
C41 C36 C35 C34 -155.0(3) . . . . ?
C41 C36 C35 C42 -32.8(5) . . . . ?
C41 C36 C35 C43 87.9(5) . . . . ?
C35 C36 C41 C40 -177.8(3) . . . . ?
C35 C34 C33 C32 177.2(4) . . . . ?
C5 N1 C1 C11 -177.9(3) . . . . ?
C5 N1 C1 C2 -0.8(5) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C5 C4 C3 C2 0.3(7) . . . . ?
C52 C51 C56 C55 -0.1(6) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C46 C45 C50 C49 0.4(7) . . . . ?
C46 C47 C48 C49 1.4(7) . . . . ?
C6 N2 C10 C9 -1.1(6) . . . . ?
C6 C5 C4 C3 -178.8(4) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C10 N2 C6 C5 179.2(3) . . . . ?
C10 N2 C6 C7 -0.2(5) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
C1 N1 C5 C6 179.1(3) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
C1 C11 C12 C13 81.2(5) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C29 C24 C25 C26 -0.2(6) . . . . ?
C29 C28 C27 C26 -0.3(6) . . . . ?
C11 C1 C2 C3 178.9(4) . . . . ?
C11 C12 C13 C14 -53.0(5) . . . . ?
C11 C12 C13 C16 -173.9(4) . . . . ?
C33 C34 C35 C36 153.3(3) . . . . ?
C33 C34 C35 C42 31.3(5) . . . . ?
C33 C34 C35 C43 -89.2(4) . . . . ?
C28 C27 C26 C25 -1.1(6) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C9 C8 C7 C6 -2.2(6) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C2 C1 C11 C12 35.8(5) . . . . ?
C47 C48 C49 C50 -1.2(8) . . . . ?
C50 C45 C46 C47 -0.2(6) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C12 C13 C16 C17 -59.2(7) . . . . ?
C56 C51 C52 C53 -0.4(5) . . . . ?
C14 C13 C16 C17 177.4(5) . . . . ?
C16 C13 C14 C15 -57.7(6) . . . . ?
C1B O2 C1C C1D -158(3) . . . . ?
C1C O2 C1B C1A -174.9(17) . . . . ?
C1F O3 C1G C1H -176(2) . . . . ?
C1G O3 C1F C1E 178(2) . . . . ?

_olex2_date_sample_data_collection 2021-08-06
_olex2_date_sample_submission    2021-07-16
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM139_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mem141_150k
_database_code_depnum_ccdc_archive 'CCDC 2324347'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H48 Cu N2 O P2, 2(F3 P0.5), 0.5(C4 H10 O)'
_chemical_formula_sum            'C59 H53 Cu F6 N2 O1.50 P3'
_chemical_formula_weight         1084.48
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.5822(7)
_cell_length_b                   10.7647(2)
_cell_length_c                   23.4775(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.8860(10)
_cell_angle_gamma                90
_cell_volume                     10818.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    134387
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.45
_cell_measurement_theta_min      2.09
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.6387
_exptl_absorpt_correction_T_min  0.5013
_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    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 5 24 0.2390
10 -3 -30 0.3161
0 1 0 0.2214
-30 -17 16 0.2157
15 -1 -4 0.0978
-30 2 3 0.0852

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81904
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.249
_diffrn_reflns_theta_min         5.420
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_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                9740
_reflns_number_total             10139
_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 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00018(3)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10139
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+33.5681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2071
_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. Restrained distances
 O2-C60 \\sim O2-C58
 with sigma of 0.02
 C59-C58 \\sim C60-C61
 with sigma of 0.02
 P4-F5 \\sim P4-F9 \\sim P4-F8 \\sim P4-F7 \\sim P4-F4
 with sigma of 0.02
 F5-F9 \\sim F5-F8 \\sim F5-F7 \\sim F9-F4 \\sim F8-F7
 with sigma of 0.04
 P4-F6 \\sim P4-F5 \\sim P4-F4 \\sim P4-F9 \\sim P4-F8 \\sim P4-F7
 with sigma of 0.02
 F6-F5 \\sim F6-F4 \\sim F6-F9 \\sim F6-F7 \\sim F5-F9 \\sim F5-F8 \\sim F5-F7
\\sim F4-F9 \\sim F4-F8 \\sim F4-F7
 \\sim F9-F8 \\sim F8-F7
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C59) = Uanis(C58) = Uanis(C60) = Uanis(C61)
4. Others
 Fixed Sof: O2(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C58(0.5) H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 F5(0.5) F4(0.5) F8(0.5) F7(0.5) F9(0.5) F6(0.5)
5.a Riding coordinates:
 C60(H60A,H60B), C58(H58A,H58B)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C41(H41), C20(H20), C47(H47), C53(H53), C26(H26), C35(H35),
 C51(H51), C34(H34), C10(H10), C30(H30), C4(H4), C39(H39), C24(H24), C54(H54),
 C40(H40), C9(H9), C27(H27), C50(H50), C57(H57), C55(H55), C7(H7), C49(H49),
 C48(H48), C2(H2), C8(H8), C22(H22), C28(H28), C23(H23), C21(H21), C29(H29),
 C3(H3), C56(H56), C15(H15), C14(H14), C16(H16), C18(H18), C17(H17)
5.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C61(H61A,H61B,H61C), C59(H59A,H59B,
 H59C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.36985(2) 0.56418(4) 0.38391(2) 0.03563(17) Uani 1 1 d . . . . .
P2 P 0.35580(2) 0.72064(7) 0.31202(4) 0.0357(2) Uani 1 1 d . . . . .
P1 P 0.42216(2) 0.53263(8) 0.43518(3) 0.0345(2) Uani 1 1 d . . . . .
P3 P 0.250000 0.750000 0.000000 0.0551(4) Uani 1 2 d S . P . .
P4 P 0.500000 1.0457(2) 0.250000 0.0855(6) Uani 1 2 d DS T P . .
O1 O 0.41180(5) 0.6301(2) 0.31212(10) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.34308(6) 0.4024(3) 0.35961(13) 0.0399(6) Uani 1 1 d . . . . .
F1 F 0.26246(8) 0.6160(3) 0.02621(18) 0.0951(10) Uani 1 1 d . . . . .
N2 N 0.34987(7) 0.5738(3) 0.44723(14) 0.0426(6) Uani 1 1 d . . . . .
F3 F 0.28286(7) 0.7783(3) 0.0016(2) 0.1003(11) Uani 1 1 d . . . . .
C31 C 0.44068(7) 0.4761(3) 0.38642(15) 0.0377(7) Uani 1 1 d . . . . .
C32 C 0.43155(7) 0.5275(3) 0.32617(15) 0.0385(7) Uani 1 1 d . . . . .
C43 C 0.38898(8) 0.6361(3) 0.24937(14) 0.0385(7) Uani 1 1 d . . . . .
C42 C 0.36037(8) 0.6838(3) 0.24068(15) 0.0394(7) Uani 1 1 d . . . . .
C5 C 0.32676(8) 0.3834(3) 0.39376(16) 0.0425(7) Uani 1 1 d . . . . .
C25 C 0.44209(7) 0.6758(3) 0.47245(15) 0.0391(7) Uani 1 1 d . . . . .
C19 C 0.43692(8) 0.4235(3) 0.50098(15) 0.0407(7) Uani 1 1 d . . . . .
C36 C 0.46028(8) 0.3721(3) 0.40090(16) 0.0421(7) Uani 1 1 d . . . . .
H36 H 0.467696 0.335140 0.441638 0.050 Uiso 1 1 calc R U . . .
C33 C 0.44030(8) 0.4818(3) 0.28118(15) 0.0420(7) Uani 1 1 d . . . . .
C52 C 0.31592(8) 0.7798(3) 0.28267(16) 0.0423(7) Uani 1 1 d . . . . .
C46 C 0.37856(8) 0.8638(3) 0.34020(15) 0.0395(7) Uani 1 1 d . . . . .
C6 C 0.32859(8) 0.4848(3) 0.43835(16) 0.0429(7) Uani 1 1 d . . . . .
F2 F 0.26115(11) 0.7988(5) 0.06928(17) 0.1285(16) Uani 1 1 d . . . . .
C41 C 0.33692(9) 0.6917(3) 0.17836(16) 0.0472(8) Uani 1 1 d . . . . .
H41 H 0.316899 0.723702 0.170124 0.057 Uiso 1 1 calc R U . . .
C20 C 0.41778(10) 0.3287(3) 0.50358(16) 0.0487(8) Uani 1 1 d . . . . .
H20 H 0.396613 0.325187 0.472795 0.058 Uiso 1 1 calc R U . . .
C47 C 0.37904(10) 0.9182(3) 0.39421(19) 0.0512(9) Uani 1 1 d . . . . .
H47 H 0.367815 0.880589 0.414612 0.061 Uiso 1 1 calc R U . . .
C53 C 0.30602(9) 0.8861(3) 0.24475(18) 0.0486(8) Uani 1 1 d . . . . .
H53 H 0.319897 0.927074 0.231666 0.058 Uiso 1 1 calc R U . . .
C38 C 0.39630(9) 0.5965(3) 0.20134(15) 0.0444(7) Uani 1 1 d . . . . .
C26 C 0.43934(8) 0.7157(4) 0.52643(17) 0.0486(8) Uani 1 1 d . . . . .
H26 H 0.428215 0.666090 0.543212 0.058 Uiso 1 1 calc R U . . .
C35 C 0.46896(8) 0.3226(4) 0.35667(18) 0.0484(8) Uani 1 1 d . . . . .
H35 H 0.481786 0.250604 0.366981 0.058 Uiso 1 1 calc R U . . .
C1 C 0.34346(8) 0.3140(3) 0.31979(16) 0.0435(7) Uani 1 1 d . . . . .
C51 C 0.39524(9) 0.9198(3) 0.31099(18) 0.0492(8) Uani 1 1 d . . . . .
H51 H 0.395182 0.883825 0.273992 0.059 Uiso 1 1 calc R U . . .
C34 C 0.45918(9) 0.3766(4) 0.29723(17) 0.0500(8) Uani 1 1 d . . . . .
H34 H 0.465429 0.341455 0.267427 0.060 Uiso 1 1 calc R U . . .
C37 C 0.42943(9) 0.5539(4) 0.21901(17) 0.0487(8) Uani 1 1 d . . . . .
C10 C 0.35357(9) 0.6641(4) 0.48941(17) 0.0489(8) Uani 1 1 d . . . . .
H10 H 0.368825 0.726499 0.496188 0.059 Uiso 1 1 calc R U . . .
C30 C 0.45807(9) 0.7498(4) 0.44849(18) 0.0506(8) Uani 1 1 d . . . . .
H30 H 0.460176 0.724508 0.411785 0.061 Uiso 1 1 calc R U . . .
C4 C 0.31044(10) 0.2746(4) 0.38844(19) 0.0581(10) Uani 1 1 d . . . . .
H4 H 0.298866 0.262981 0.412313 0.070 Uiso 1 1 calc R U . . .
C39 C 0.37231(10) 0.6048(4) 0.13975(16) 0.0523(9) Uani 1 1 d . . . . .
H39 H 0.375931 0.577580 0.105040 0.063 Uiso 1 1 calc R U . . .
C24 C 0.46783(9) 0.4290(4) 0.54799(17) 0.0544(10) Uani 1 1 d . . . . .
H24 H 0.481112 0.494637 0.547658 0.065 Uiso 1 1 calc R U . . .
C11 C 0.36255(9) 0.3423(4) 0.28419(18) 0.0507(8) Uani 1 1 d . . . . .
H11A H 0.384902 0.331867 0.313699 0.061 Uiso 1 1 calc R U . . .
H11B H 0.359346 0.430788 0.271413 0.061 Uiso 1 1 calc R U . . .
C54 C 0.27607(10) 0.9318(4) 0.2262(2) 0.0573(10) Uani 1 1 d . . . . .
H54 H 0.269400 1.003071 0.199725 0.069 Uiso 1 1 calc R U . . .
C40 C 0.34324(10) 0.6525(4) 0.12887(17) 0.0546(9) Uani 1 1 d . . . . .
H40 H 0.327383 0.658381 0.086666 0.065 Uiso 1 1 calc R U . . .
C9 C 0.33600(11) 0.6699(4) 0.5235(2) 0.0592(10) Uani 1 1 d . . . . .
H9 H 0.339536 0.733579 0.553872 0.071 Uiso 1 1 calc R U . . .
C45 C 0.45007(10) 0.6712(4) 0.23153(19) 0.0585(10) Uani 1 1 d . . . . .
H45A H 0.442335 0.722582 0.193240 0.088 Uiso 1 1 calc R U . . .
H45B H 0.471692 0.646435 0.242926 0.088 Uiso 1 1 calc R U . . .
H45C H 0.449269 0.718909 0.266336 0.088 Uiso 1 1 calc R U . . .
C27 C 0.45255(10) 0.8260(4) 0.55564(19) 0.0576(10) Uani 1 1 d . . . . .
H27 H 0.450497 0.851534 0.592380 0.069 Uiso 1 1 calc R U . . .
C50 C 0.41202(10) 1.0286(4) 0.3359(2) 0.0605(10) Uani 1 1 d . . . . .
H50 H 0.423372 1.066902 0.315936 0.073 Uiso 1 1 calc R U . . .
C57 C 0.29527(9) 0.7222(4) 0.3012(2) 0.0549(9) Uani 1 1 d . . . . .
H57 H 0.301550 0.648941 0.326190 0.066 Uiso 1 1 calc R U . . .
C55 C 0.25584(10) 0.8745(4) 0.2459(2) 0.0649(11) Uani 1 1 d . . . . .
H55 H 0.235443 0.907042 0.233487 0.078 Uiso 1 1 calc R U . . .
C7 C 0.30942(9) 0.4872(4) 0.46889(19) 0.0549(9) Uani 1 1 d . . . . .
H7 H 0.293846 0.425385 0.460352 0.066 Uiso 1 1 calc R U . . .
C49 C 0.41205(11) 1.0807(4) 0.3900(2) 0.0613(11) Uani 1 1 d . . . . .
H49 H 0.423538 1.154554 0.407282 0.074 Uiso 1 1 calc R U . . .
C48 C 0.39546(11) 1.0254(4) 0.4186(2) 0.0620(11) Uani 1 1 d . . . . .
H48 H 0.395378 1.061668 0.455405 0.074 Uiso 1 1 calc R U . . .
C2 C 0.32773(11) 0.2028(4) 0.31377(19) 0.0580(10) Uani 1 1 d . . . . .
H2 H 0.328448 0.140235 0.285884 0.070 Uiso 1 1 calc R U . . .
C44 C 0.43194(11) 0.4761(5) 0.16666(19) 0.0640(11) Uani 1 1 d . . . . .
H44A H 0.418113 0.403800 0.157316 0.096 Uiso 1 1 calc R U . . .
H44B H 0.453545 0.448030 0.180826 0.096 Uiso 1 1 calc R U . . .
H44C H 0.425753 0.526777 0.128398 0.096 Uiso 1 1 calc R U . . .
C8 C 0.31327(11) 0.5811(4) 0.5121(2) 0.0620(11) Uani 1 1 d . . . . .
H8 H 0.300403 0.584205 0.533631 0.074 Uiso 1 1 calc R U . . .
C22 C 0.46039(14) 0.2445(5) 0.59604(19) 0.0751(15) Uani 1 1 d . . . . .
H22 H 0.468547 0.182033 0.627680 0.090 Uiso 1 1 calc R U . . .
C28 C 0.46867(10) 0.8994(4) 0.5320(2) 0.0627(11) Uani 1 1 d . . . . .
H28 H 0.478005 0.974858 0.552501 0.075 Uiso 1 1 calc R U . . .
C23 C 0.47897(11) 0.3400(5) 0.59450(18) 0.0668(13) Uani 1 1 d . . . . .
H23 H 0.499940 0.344913 0.626120 0.080 Uiso 1 1 calc R U . . .
C13 C 0.32114(11) 0.2695(4) 0.17548(19) 0.0579(10) Uani 1 1 d . . . . .
C21 C 0.42914(14) 0.2396(4) 0.55041(19) 0.0696(13) Uani 1 1 d . . . . .
H21 H 0.415848 0.174968 0.551772 0.084 Uiso 1 1 calc R U . . .
C29 C 0.47111(11) 0.8617(4) 0.4780(2) 0.0650(11) Uani 1 1 d . . . . .
H29 H 0.481814 0.912690 0.460896 0.078 Uiso 1 1 calc R U . . .
C3 C 0.31116(12) 0.1834(4) 0.3481(2) 0.0663(12) Uani 1 1 d . . . . .
H3 H 0.300243 0.107594 0.344151 0.080 Uiso 1 1 calc R U . . .
C56 C 0.26531(10) 0.7699(5) 0.2838(2) 0.0679(12) Uani 1 1 d . . . . .
H56 H 0.251571 0.730709 0.297814 0.082 Uiso 1 1 calc R U . . .
C12 C 0.35571(11) 0.2648(5) 0.2258(2) 0.0694(12) Uani 1 1 d . . . . .
H12A H 0.361368 0.177399 0.238826 0.083 Uiso 1 1 calc R U . . .
H12B H 0.369156 0.294016 0.206058 0.083 Uiso 1 1 calc R U . . .
C15 C 0.27734(16) 0.1571(7) 0.0927(2) 0.0943(19) Uani 1 1 d . . . . .
H15 H 0.268421 0.084343 0.068662 0.113 Uiso 1 1 calc R U . . .
C14 C 0.30991(16) 0.1615(5) 0.1408(3) 0.0811(15) Uani 1 1 d . . . . .
H14 H 0.323125 0.091278 0.148093 0.097 Uiso 1 1 calc R U . . .
C16 C 0.26070(15) 0.2639(7) 0.0846(3) 0.0907(18) Uani 1 1 d . . . . .
H16 H 0.239616 0.265998 0.053422 0.109 Uiso 1 1 calc R U . . .
O2 O 0.36175(16) 0.9556(8) 0.5636(3) 0.083(2) Uani 0.5 1 d D . P . .
C18 C 0.30313(14) 0.3713(5) 0.1647(3) 0.0777(14) Uani 1 1 d . . . . .
H18 H 0.311559 0.444462 0.188751 0.093 Uiso 1 1 calc R U . . .
C17 C 0.27344(15) 0.3705(7) 0.1205(3) 0.0941(18) Uani 1 1 d . . . . .
H17 H 0.260972 0.442945 0.113529 0.113 Uiso 1 1 calc R U . . .
C61 C 0.3139(2) 0.9792(11) 0.4730(5) 0.0852(16) Uani 0.5 1 d D . P . .
H61A H 0.321425 0.941314 0.444183 0.128 Uiso 0.5 1 calc R U P . .
H61B H 0.298019 1.041719 0.450040 0.128 Uiso 0.5 1 calc R U P . .
H61C H 0.304840 0.914879 0.489383 0.128 Uiso 0.5 1 calc R U P . .
C60 C 0.3394(2) 1.0368(11) 0.5243(5) 0.0852(16) Uani 0.5 1 d D . P . .
H60A H 0.331042 1.080932 0.549571 0.102 Uiso 0.5 1 d R U P . .
H60B H 0.349212 1.095532 0.507251 0.102 Uiso 0.5 1 d R U P . .
C58 C 0.3842(2) 1.0079(11) 0.6253(5) 0.0852(16) Uani 0.5 1 d D . P . .
H58A H 0.373573 1.043939 0.648499 0.102 Uiso 0.5 1 d R U P . .
H58B H 0.397653 1.069729 0.619959 0.102 Uiso 0.5 1 d R U P . .
C59 C 0.4009(3) 0.9016(11) 0.6554(6) 0.0852(16) Uani 0.5 1 d D . P . .
H59A H 0.401935 0.844851 0.623800 0.128 Uiso 0.5 1 calc R U P . .
H59B H 0.390310 0.860267 0.677913 0.128 Uiso 0.5 1 calc R U P . .
H59C H 0.422049 0.925163 0.685704 0.128 Uiso 0.5 1 calc R U P . .
F5 F 0.5151(3) 1.0404(15) 0.2006(7) 0.123(6) Uani 0.5 1 d D . P . .
F4 F 0.4853(4) 1.0619(14) 0.2951(6) 0.153(8) Uani 0.5 1 d D . P . .
F8 F 0.48430(17) 1.1776(7) 0.2142(3) 0.097(2) Uiso 0.5 1 d D . P . .
F7 F 0.46838(14) 0.9875(6) 0.1915(3) 0.0861(16) Uiso 0.5 1 d D . P . .
F9 F 0.5297(3) 1.1291(12) 0.2921(6) 0.171(5) Uiso 0.5 1 d D . P . .
F6 F 0.5109(2) 0.9086(8) 0.2665(5) 0.146(4) Uiso 0.5 1 d D . P . .


_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 2.2687(9) . ?
Cu1 P1 2.2680(9) . ?
Cu1 N1 2.084(3) . ?
Cu1 N2 2.088(3) . ?
P2 C42 1.824(3) . ?
P2 C52 1.828(4) . ?
P2 C46 1.833(3) . ?
P1 C31 1.827(3) . ?
P1 C25 1.821(3) . ?
P1 C19 1.820(3) . ?
P3 F1 1.579(3) . ?
P3 F1 1.579(3) 7_565 ?
P3 F3 1.577(3) 7_565 ?
P3 F3 1.577(3) . ?
P3 F2 1.565(4) 7_565 ?
P3 F2 1.565(4) . ?
P4 F5 1.608(9) 2_655 ?
P4 F5 1.608(9) . ?
P4 F4 1.511(9) 2_655 ?
P4 F4 1.511(9) . ?
P4 F8 1.653(7) . ?
P4 F8 1.653(7) 2_655 ?
P4 F7 1.655(6) 2_655 ?
P4 F7 1.655(6) . ?
P4 F9 1.600(10) . ?
P4 F9 1.600(10) 2_655 ?
P4 F6 1.556(8) . ?
P4 F6 1.556(8) 2_655 ?
O1 C32 1.394(4) . ?
O1 C43 1.399(4) . ?
N1 C5 1.353(4) . ?
N1 C1 1.340(4) . ?
N2 C6 1.342(5) . ?
N2 C10 1.343(5) . ?
C31 C32 1.399(5) . ?
C31 C36 1.401(5) . ?
C32 C33 1.384(5) . ?
C43 C42 1.384(5) . ?
C43 C38 1.384(5) . ?
C42 C41 1.403(5) . ?
C5 C6 1.489(5) . ?
C5 C4 1.380(5) . ?
C25 C26 1.397(5) . ?
C25 C30 1.379(5) . ?
C19 C20 1.386(5) . ?
C19 C24 1.403(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(5) . ?
C33 C34 1.392(5) . ?
C33 C37 1.530(5) . ?
C52 C53 1.399(5) . ?
C52 C57 1.383(5) . ?
C46 C47 1.388(5) . ?
C46 C51 1.393(5) . ?
C6 C7 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(5) . ?
C38 C37 1.516(5) . ?
C38 C39 1.400(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(5) . ?
C1 C11 1.510(5) . ?
C1 C2 1.386(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.394(5) . ?
C34 H34 0.9500 . ?
C37 C45 1.548(6) . ?
C37 C44 1.534(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.515(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(6) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.375(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.398(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.375(6) . ?
C48 H48 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.367(8) . ?
C22 C21 1.404(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C23 H23 0.9500 . ?
C13 C12 1.551(7) . ?
C13 C14 1.385(7) . ?
C13 C18 1.345(7) . ?
C21 H21 0.9500 . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C56 H56 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.467(9) . ?
C15 C16 1.362(10) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.395(9) . ?
O2 C60 1.374(11) . ?
O2 C58 1.483(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.339(8) . ?
C17 H17 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.426(13) . ?
C60 H60A 0.9701 . ?
C60 H60B 0.9699 . ?
C58 H58A 0.9703 . ?
C58 H58B 0.9699 . ?
C58 C59 1.396(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
F5 F4 0.26(3) 2_655 ?
F8 F8 1.693(14) 2_655 ?
F8 F9 0.806(13) 2_655 ?
F7 F9 1.565(14) 2_655 ?
F7 F6 1.349(10) 2_655 ?
F6 F6 0.985(18) 2_655 ?

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 113.86(3) . . ?
N1 Cu1 P2 118.04(8) . . ?
N1 Cu1 P1 114.71(8) . . ?
N1 Cu1 N2 79.78(11) . . ?
N2 Cu1 P2 114.53(8) . . ?
N2 Cu1 P1 111.40(8) . . ?
C42 P2 Cu1 114.03(11) . . ?
C42 P2 C52 104.46(16) . . ?
C42 P2 C46 103.06(15) . . ?
C52 P2 Cu1 117.33(12) . . ?
C52 P2 C46 101.29(15) . . ?
C46 P2 Cu1 114.83(11) . . ?
C31 P1 Cu1 115.80(10) . . ?
C25 P1 Cu1 110.41(11) . . ?
C25 P1 C31 106.89(15) . . ?
C19 P1 Cu1 118.33(12) . . ?
C19 P1 C31 101.76(15) . . ?
C19 P1 C25 102.22(15) . . ?
F1 P3 F1 180.0 7_565 . ?
F3 P3 F1 91.89(17) 7_565 . ?
F3 P3 F1 88.11(17) . . ?
F3 P3 F1 91.89(17) . 7_565 ?
F3 P3 F1 88.11(17) 7_565 7_565 ?
F3 P3 F3 180.0 7_565 . ?
F2 P3 F1 89.9(2) 7_565 . ?
F2 P3 F1 89.9(2) . 7_565 ?
F2 P3 F1 90.1(2) 7_565 7_565 ?
F2 P3 F1 90.1(2) . . ?
F2 P3 F3 88.4(2) . 7_565 ?
F2 P3 F3 91.6(2) . . ?
F2 P3 F3 88.4(2) 7_565 . ?
F2 P3 F3 91.6(2) 7_565 7_565 ?
F2 P3 F2 180.0 . 7_565 ?
F5 P4 F5 175.9(12) . 2_655 ?
F5 P4 F8 84.7(6) 2_655 2_655 ?
F5 P4 F8 98.8(7) 2_655 . ?
F5 P4 F8 84.7(6) . . ?
F5 P4 F8 98.8(7) . 2_655 ?
F5 P4 F7 85.3(6) . . ?
F5 P4 F7 93.2(6) . 2_655 ?
F5 P4 F7 93.2(6) 2_655 . ?
F5 P4 F7 85.3(6) 2_655 2_655 ?
F4 P4 F5 175.3(6) . . ?
F4 P4 F5 8.7(11) 2_655 . ?
F4 P4 F5 175.3(6) 2_655 2_655 ?
F4 P4 F5 8.7(11) . 2_655 ?
F4 P4 F4 166.7(12) 2_655 . ?
F4 P4 F8 77.8(6) . 2_655 ?
F4 P4 F8 90.7(7) . . ?
F4 P4 F8 77.8(6) 2_655 . ?
F4 P4 F8 90.7(7) 2_655 2_655 ?
F4 P4 F7 89.6(7) . 2_655 ?
F4 P4 F7 95.4(6) . . ?
F4 P4 F7 95.4(6) 2_655 2_655 ?
F4 P4 F7 89.6(7) 2_655 . ?
F4 P4 F9 79.4(8) . 2_655 ?
F4 P4 F9 93.1(7) 2_655 2_655 ?
F4 P4 F9 79.4(9) 2_655 . ?
F4 P4 F9 93.1(7) . . ?
F4 P4 F6 94.6(7) 2_655 . ?
F4 P4 F6 94.6(7) . 2_655 ?
F4 P4 F6 98.0(7) . . ?
F4 P4 F6 98.0(7) 2_655 2_655 ?
F8 P4 F8 61.6(5) 2_655 . ?
F8 P4 F7 142.4(4) 2_655 . ?
F8 P4 F7 81.8(3) . . ?
F8 P4 F7 142.4(4) . 2_655 ?
F8 P4 F7 81.8(3) 2_655 2_655 ?
F7 P4 F7 135.5(5) 2_655 . ?
F9 P4 F5 85.1(7) . . ?
F9 P4 F5 97.1(7) . 2_655 ?
F9 P4 F5 97.1(7) 2_655 . ?
F9 P4 F5 85.1(7) 2_655 2_655 ?
F9 P4 F8 28.6(5) . 2_655 ?
F9 P4 F8 85.0(6) 2_655 2_655 ?
F9 P4 F8 28.6(5) 2_655 . ?
F9 P4 F8 85.0(6) . . ?
F9 P4 F7 164.3(5) 2_655 2_655 ?
F9 P4 F7 57.5(5) 2_655 . ?
F9 P4 F7 164.3(5) . . ?
F9 P4 F7 57.5(5) . 2_655 ?
F9 P4 F9 111.7(10) . 2_655 ?
F6 P4 F5 89.4(8) 2_655 . ?
F6 P4 F5 86.7(7) . . ?
F6 P4 F5 86.7(7) 2_655 2_655 ?
F6 P4 F5 89.4(8) . 2_655 ?
F6 P4 F8 131.4(4) . 2_655 ?
F6 P4 F8 165.6(5) 2_655 2_655 ?
F6 P4 F8 131.4(4) 2_655 . ?
F6 P4 F8 165.6(5) . . ?
F6 P4 F7 49.6(4) 2_655 . ?
F6 P4 F7 49.6(4) . 2_655 ?
F6 P4 F7 86.0(4) 2_655 2_655 ?
F6 P4 F7 86.0(4) . . ?
F6 P4 F9 142.6(6) 2_655 . ?
F6 P4 F9 105.7(6) 2_655 2_655 ?
F6 P4 F9 105.7(6) . . ?
F6 P4 F9 142.6(6) . 2_655 ?
F6 P4 F6 36.9(7) 2_655 . ?
C32 O1 C43 114.8(2) . . ?
C5 N1 Cu1 113.9(2) . . ?
C1 N1 Cu1 126.3(2) . . ?
C1 N1 C5 119.4(3) . . ?
C6 N2 Cu1 113.7(2) . . ?
C6 N2 C10 118.6(3) . . ?
C10 N2 Cu1 127.4(2) . . ?
C32 C31 P1 118.7(2) . . ?
C32 C31 C36 116.2(3) . . ?
C36 C31 P1 124.5(3) . . ?
O1 C32 C31 115.6(3) . . ?
C33 C32 O1 119.8(3) . . ?
C33 C32 C31 124.5(3) . . ?
C42 C43 O1 115.7(3) . . ?
C42 C43 C38 125.1(3) . . ?
C38 C43 O1 119.2(3) . . ?
C43 C42 P2 116.7(2) . . ?
C43 C42 C41 117.4(3) . . ?
C41 C42 P2 125.8(3) . . ?
N1 C5 C6 115.7(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 122.9(3) . . ?
C26 C25 P1 117.4(3) . . ?
C30 C25 P1 123.8(3) . . ?
C30 C25 C26 118.6(3) . . ?
C20 C19 P1 119.7(3) . . ?
C20 C19 C24 118.7(3) . . ?
C24 C19 P1 121.6(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C32 C33 C34 117.2(3) . . ?
C32 C33 C37 117.3(3) . . ?
C34 C33 C37 125.5(3) . . ?
C53 C52 P2 122.0(3) . . ?
C57 C52 P2 119.3(3) . . ?
C57 C52 C53 118.6(3) . . ?
C47 C46 P2 117.2(3) . . ?
C47 C46 C51 118.8(3) . . ?
C51 C46 P2 124.1(3) . . ?
N2 C6 C5 116.2(3) . . ?
N2 C6 C7 121.9(4) . . ?
C7 C6 C5 121.9(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
C43 C38 C37 118.1(3) . . ?
C43 C38 C39 116.1(3) . . ?
C39 C38 C37 125.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
N1 C1 C11 115.9(3) . . ?
N1 C1 C2 120.9(3) . . ?
C2 C1 C11 123.1(3) . . ?
C46 C51 H51 119.9 . . ?
C46 C51 C50 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C37 C45 108.1(3) . . ?
C33 C37 C44 112.1(3) . . ?
C38 C37 C33 107.0(3) . . ?
C38 C37 C45 107.6(3) . . ?
C38 C37 C44 112.4(3) . . ?
C44 C37 C45 109.4(3) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.6(4) . . ?
C9 C10 H10 118.7 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C1 C11 H11A 108.2 . . ?
C1 C11 H11B 108.2 . . ?
C1 C11 C12 116.5(3) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 H9 120.8 . . ?
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 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(4) . . ?
C49 C50 H50 120.2 . . ?
C52 C57 H57 119.4 . . ?
C52 C57 C56 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
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 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C14 C13 C12 115.4(5) . . ?
C18 C13 C12 123.1(4) . . ?
C18 C13 C14 121.5(5) . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C57 C56 H56 120.3 . . ?
C55 C56 C57 119.5(4) . . ?
C55 C56 H56 120.3 . . ?
C11 C12 C13 114.1(4) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
C16 C15 C14 115.7(6) . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.5(6) . . ?
C17 C16 H16 118.7 . . ?
C60 O2 C58 115.5(9) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
O2 C60 C61 114.4(10) . . ?
O2 C60 H60A 107.7 . . ?
O2 C60 H60B 108.7 . . ?
C61 C60 H60A 107.8 . . ?
C61 C60 H60B 108.6 . . ?
H60A C60 H60B 109.5 . . ?
O2 C58 H58A 111.8 . . ?
O2 C58 H58B 111.6 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 O2 101.0(10) . . ?
C59 C58 H58A 111.3 . . ?
C59 C58 H58B 111.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F4 F5 P4 63(4) 2_655 . ?
F5 F4 P4 108(4) 2_655 . ?
P4 F8 F8 59.2(3) . 2_655 ?
F9 F8 P4 72.0(9) 2_655 . ?
F9 F8 F8 118.8(12) 2_655 2_655 ?
F9 F7 P4 59.5(4) 2_655 . ?
F6 F7 P4 61.4(4) 2_655 . ?
F6 F7 F9 119.2(7) 2_655 2_655 ?
F8 F9 P4 79.4(9) 2_655 . ?
F8 F9 F7 129.2(13) 2_655 2_655 ?
F7 F9 P4 63.0(5) 2_655 . ?
F7 F6 P4 69.0(5) 2_655 . ?
F6 F6 P4 71.6(3) 2_655 . ?
F6 F6 F7 139.3(6) 2_655 2_655 ?

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 C42 C43 -50.5(3) . . . . ?
Cu1 P2 C42 C41 125.0(3) . . . . ?
Cu1 P2 C52 C53 171.6(3) . . . . ?
Cu1 P2 C52 C57 -4.8(3) . . . . ?
Cu1 P2 C46 C47 -57.0(3) . . . . ?
Cu1 P2 C46 C51 122.7(3) . . . . ?
Cu1 P1 C31 C32 41.8(3) . . . . ?
Cu1 P1 C31 C36 -128.5(3) . . . . ?
Cu1 P1 C25 C26 73.2(3) . . . . ?
Cu1 P1 C25 C30 -103.0(3) . . . . ?
Cu1 P1 C19 C20 25.4(3) . . . . ?
Cu1 P1 C19 C24 -157.6(3) . . . . ?
Cu1 N1 C5 C6 4.8(4) . . . . ?
Cu1 N1 C5 C4 -173.1(3) . . . . ?
Cu1 N1 C1 C11 -7.1(4) . . . . ?
Cu1 N1 C1 C2 171.3(3) . . . . ?
Cu1 N2 C6 C5 10.2(4) . . . . ?
Cu1 N2 C6 C7 -169.8(3) . . . . ?
Cu1 N2 C10 C9 171.2(3) . . . . ?
P2 C42 C41 C40 -175.6(3) . . . . ?
P2 C52 C53 C54 -176.6(3) . . . . ?
P2 C52 C57 C56 175.1(4) . . . . ?
P2 C46 C47 C48 180.0(3) . . . . ?
P2 C46 C51 C50 -179.8(3) . . . . ?
P1 C31 C32 O1 8.2(4) . . . . ?
P1 C31 C32 C33 -170.4(3) . . . . ?
P1 C31 C36 C35 168.6(3) . . . . ?
P1 C25 C26 C27 -177.0(3) . . . . ?
P1 C25 C30 C29 176.2(3) . . . . ?
P1 C19 C20 C21 175.2(3) . . . . ?
P1 C19 C24 C23 -175.2(3) . . . . ?
O1 C32 C33 C34 -177.8(3) . . . . ?
O1 C32 C33 C37 4.4(5) . . . . ?
O1 C43 C42 P2 -4.4(4) . . . . ?
O1 C43 C42 C41 179.7(3) . . . . ?
O1 C43 C38 C37 -2.8(5) . . . . ?
O1 C43 C38 C39 179.8(3) . . . . ?
N1 C5 C6 N2 -10.2(4) . . . . ?
N1 C5 C6 C7 169.8(3) . . . . ?
N1 C5 C4 C3 0.8(6) . . . . ?
N1 C1 C11 C12 -161.9(4) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
N2 C6 C7 C8 -3.0(6) . . . . ?
N2 C10 C9 C8 -1.8(6) . . . . ?
C31 P1 C25 C26 -160.1(3) . . . . ?
C31 P1 C25 C30 23.7(4) . . . . ?
C31 P1 C19 C20 -102.7(3) . . . . ?
C31 P1 C19 C24 74.2(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C31 C32 C33 C37 -177.0(3) . . . . ?
C31 C36 C35 C34 1.8(6) . . . . ?
C32 O1 C43 C42 144.4(3) . . . . ?
C32 O1 C43 C38 -36.3(4) . . . . ?
C32 C31 C36 C35 -1.9(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C32 C33 C37 C38 -39.4(4) . . . . ?
C32 C33 C37 C45 76.3(4) . . . . ?
C32 C33 C37 C44 -163.1(3) . . . . ?
C43 O1 C32 C31 -143.4(3) . . . . ?
C43 O1 C32 C33 35.4(4) . . . . ?
C43 C42 C41 C40 -0.1(5) . . . . ?
C43 C38 C37 C33 38.6(4) . . . . ?
C43 C38 C37 C45 -77.4(4) . . . . ?
C43 C38 C37 C44 162.1(4) . . . . ?
C43 C38 C39 C40 1.1(6) . . . . ?
C42 P2 C52 C53 -61.1(3) . . . . ?
C42 P2 C52 C57 122.6(3) . . . . ?
C42 P2 C46 C47 178.4(3) . . . . ?
C42 P2 C46 C51 -1.9(3) . . . . ?
C42 C43 C38 C37 176.4(3) . . . . ?
C42 C43 C38 C39 -1.0(5) . . . . ?
C42 C41 C40 C39 0.3(6) . . . . ?
C5 N1 C1 C11 -179.3(3) . . . . ?
C5 N1 C1 C2 -0.9(5) . . . . ?
C5 C6 C7 C8 177.0(3) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C25 P1 C31 C32 -81.7(3) . . . . ?
C25 P1 C31 C36 108.0(3) . . . . ?
C25 P1 C19 C20 146.8(3) . . . . ?
C25 P1 C19 C24 -36.2(3) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C25 C30 C29 C28 0.9(7) . . . . ?
C19 P1 C31 C32 171.5(3) . . . . ?
C19 P1 C31 C36 1.2(3) . . . . ?
C19 P1 C25 C26 -53.6(3) . . . . ?
C19 P1 C25 C30 130.2(3) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C19 C24 C23 C22 0.1(6) . . . . ?
C36 C31 C32 O1 179.4(3) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
C36 C35 C34 C33 -0.2(6) . . . . ?
C52 P2 C42 C43 -179.9(3) . . . . ?
C52 P2 C42 C41 -4.3(3) . . . . ?
C52 P2 C46 C47 70.5(3) . . . . ?
C52 P2 C46 C51 -109.8(3) . . . . ?
C52 C53 C54 C55 1.3(6) . . . . ?
C52 C57 C56 C55 1.8(7) . . . . ?
C46 P2 C42 C43 74.6(3) . . . . ?
C46 P2 C42 C41 -109.9(3) . . . . ?
C46 P2 C52 C53 45.7(3) . . . . ?
C46 P2 C52 C57 -130.6(3) . . . . ?
C46 C47 C48 C49 -0.5(7) . . . . ?
C46 C51 C50 C49 0.1(6) . . . . ?
C6 N2 C10 C9 -0.9(5) . . . . ?
C6 C5 C4 C3 -177.0(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C20 C19 C24 C23 1.8(6) . . . . ?
C47 C46 C51 C50 -0.1(6) . . . . ?
C53 C52 C57 C56 -1.3(6) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C38 C43 C42 P2 176.4(3) . . . . ?
C38 C43 C42 C41 0.5(5) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C26 C25 C30 C29 0.1(6) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C1 N1 C5 C6 177.9(3) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
C1 C11 C12 C13 56.6(5) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C51 C46 C47 C48 0.3(6) . . . . ?
C51 C50 C49 C48 -0.3(7) . . . . ?
C34 C33 C37 C38 143.1(4) . . . . ?
C34 C33 C37 C45 -101.3(4) . . . . ?
C34 C33 C37 C44 19.4(5) . . . . ?
C37 C33 C34 C35 176.5(4) . . . . ?
C37 C38 C39 C40 -176.0(4) . . . . ?
C10 N2 C6 C5 -176.7(3) . . . . ?
C10 N2 C6 C7 3.3(5) . . . . ?
C10 C9 C8 C7 2.1(6) . . . . ?
C30 C25 C26 C27 -0.6(6) . . . . ?
C4 C5 C6 N2 167.7(3) . . . . ?
C4 C5 C6 C7 -12.3(5) . . . . ?
C39 C38 C37 C33 -144.3(4) . . . . ?
C39 C38 C37 C45 99.7(4) . . . . ?
C39 C38 C37 C44 -20.8(6) . . . . ?
C24 C19 C20 C21 -1.8(5) . . . . ?
C11 C1 C2 C3 179.3(4) . . . . ?
C54 C55 C56 C57 -0.7(7) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C50 C49 C48 C47 0.5(7) . . . . ?
C57 C52 C53 C54 -0.2(6) . . . . ?
C2 C1 C11 C12 19.7(6) . . . . ?
C23 C22 C21 C20 1.9(6) . . . . ?
C13 C18 C17 C16 -0.2(9) . . . . ?
C21 C22 C23 C24 -1.9(7) . . . . ?
C12 C13 C14 C15 179.3(4) . . . . ?
C12 C13 C18 C17 179.7(5) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C14 C13 C12 C11 -147.4(4) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
C14 C15 C16 C17 -1.2(9) . . . . ?
C16 C15 C14 C13 2.0(8) . . . . ?
C18 C13 C12 C11 33.9(6) . . . . ?
C18 C13 C14 C15 -1.9(7) . . . . ?
C60 O2 C58 C59 173.9(10) . . . . ?
C58 O2 C60 C61 -165.6(10) . . . . ?
F5 P4 F8 F8 79.1(7) 2_655 . . 2_655 ?
F5 P4 F8 F8 -102.9(7) . . . 2_655 ?
F5 P4 F8 F9 115.4(13) . . . 2_655 ?
F5 P4 F8 F9 -62.5(13) 2_655 . . 2_655 ?
F5 P4 F7 F9 82.2(7) 2_655 . . 2_655 ?
F5 P4 F7 F9 -101.6(8) . . . 2_655 ?
F5 P4 F7 F6 93.3(9) . . . 2_655 ?
F5 P4 F7 F6 -82.9(8) 2_655 . . 2_655 ?
F5 P4 F9 F8 -65.0(12) 2_655 . . 2_655 ?
F5 P4 F9 F8 118.4(13) . . . 2_655 ?
F5 P4 F9 F7 -96.9(7) . . . 2_655 ?
F5 P4 F9 F7 79.7(7) 2_655 . . 2_655 ?
F5 P4 F6 F7 97.0(7) . . . 2_655 ?
F5 P4 F6 F7 -84.2(7) 2_655 . . 2_655 ?
F5 P4 F6 F6 -93.5(14) . . . 2_655 ?
F5 P4 F6 F6 85.2(14) 2_655 . . 2_655 ?
F4 P4 F4 F5 -173(7) 2_655 . . 2_655 ?
F4 P4 F8 F8 -97.5(8) 2_655 . . 2_655 ?
F4 P4 F8 F8 75.7(7) . . . 2_655 ?
F4 P4 F8 F9 -65.9(13) . . . 2_655 ?
F4 P4 F8 F9 120.8(14) 2_655 . . 2_655 ?
F4 P4 F7 F9 -94.0(7) 2_655 . . 2_655 ?
F4 P4 F7 F9 73.7(9) . . . 2_655 ?
F4 P4 F7 F6 100.9(8) 2_655 . . 2_655 ?
F4 P4 F7 F6 -91.4(10) . . . 2_655 ?
F4 P4 F9 F8 111.7(12) 2_655 . . 2_655 ?
F4 P4 F9 F8 -57.2(14) . . . 2_655 ?
F4 P4 F9 F7 -103.5(7) 2_655 . . 2_655 ?
F4 P4 F9 F7 87.5(8) . . . 2_655 ?
F4 P4 F6 F7 93.3(9) 2_655 . . 2_655 ?
F4 P4 F6 F7 -82.6(8) . . . 2_655 ?
F4 P4 F6 F6 -97.3(14) 2_655 . . 2_655 ?
F4 P4 F6 F6 86.9(14) . . . 2_655 ?
F8 P4 F5 F4 -23(7) 2_655 . . 2_655 ?
F8 P4 F5 F4 37(7) . . . 2_655 ?
F8 P4 F4 F5 -142(7) 2_655 . . 2_655 ?
F8 P4 F4 F5 157(7) . . . 2_655 ?
F8 P4 F8 F9 -141.6(15) 2_655 . . 2_655 ?
F8 P4 F7 F9 -3.4(8) 2_655 . . 2_655 ?
F8 P4 F7 F9 -16.2(6) . . . 2_655 ?
F8 P4 F7 F6 -168.5(7) 2_655 . . 2_655 ?
F8 P4 F7 F6 178.7(7) . . . 2_655 ?
F8 P4 F9 F8 33.2(13) . . . 2_655 ?
F8 P4 F9 F7 144.7(14) 2_655 . . 2_655 ?
F8 P4 F9 F7 177.9(5) . . . 2_655 ?
F8 P4 F6 F7 150.5(17) . . . 2_655 ?
F8 P4 F6 F7 -1.7(9) 2_655 . . 2_655 ?
F8 P4 F6 F6 -40(3) . . . 2_655 ?
F8 P4 F6 F6 167.7(10) 2_655 . . 2_655 ?
F7 P4 F5 F4 -105(7) 2_655 . . 2_655 ?
F7 P4 F5 F4 119(7) . . . 2_655 ?
F7 P4 F4 F5 -60(7) 2_655 . . 2_655 ?
F7 P4 F4 F5 76(7) . . . 2_655 ?
F7 P4 F8 F8 -14.5(9) 2_655 . . 2_655 ?
F7 P4 F8 F8 171.1(5) . . . 2_655 ?
F7 P4 F8 F9 29.5(12) . . . 2_655 ?
F7 P4 F8 F9 -156.2(11) 2_655 . . 2_655 ?
F7 P4 F7 F9 168.7(6) 2_655 . . 2_655 ?
F7 P4 F7 F6 3.6(6) 2_655 . . 2_655 ?
F7 P4 F9 F8 -144.7(14) 2_655 . . 2_655 ?
F7 P4 F9 F8 66(2) . . . 2_655 ?
F7 P4 F9 F7 -149.4(17) . . . 2_655 ?
F7 P4 F6 F7 -177.5(4) . . . 2_655 ?
F7 P4 F6 F6 -8.0(13) . . . 2_655 ?
F7 P4 F6 F6 169.5(17) 2_655 . . 2_655 ?
F9 P4 F5 F4 -48(7) . . . 2_655 ?
F9 P4 F5 F4 63(7) 2_655 . . 2_655 ?
F9 P4 F4 F5 131(7) 2_655 . . 2_655 ?
F9 P4 F4 F5 -118(7) . . . 2_655 ?
F9 P4 F8 F8 141.6(15) 2_655 . . 2_655 ?
F9 P4 F8 F8 -17.4(7) . . . 2_655 ?
F9 P4 F8 F9 -159.0(9) . . . 2_655 ?
F9 P4 F7 F9 -49(2) . . . 2_655 ?
F9 P4 F7 F6 146(2) . . . 2_655 ?
F9 P4 F7 F6 -165.1(8) 2_655 . . 2_655 ?
F9 P4 F9 F8 22.6(9) 2_655 . . 2_655 ?
F9 P4 F9 F7 167.3(6) 2_655 . . 2_655 ?
F9 P4 F6 F7 13.0(7) . . . 2_655 ?
F9 P4 F6 F7 -165.5(8) 2_655 . . 2_655 ?
F9 P4 F6 F6 4(2) 2_655 . . 2_655 ?
F9 P4 F6 F6 -177.5(13) . . . 2_655 ?
F6 P4 F5 F4 169(7) 2_655 . . 2_655 ?
F6 P4 F5 F4 -154(7) . . . 2_655 ?
F6 P4 F4 F5 26(7) 2_655 . . 2_655 ?
F6 P4 F4 F5 -11(7) . . . 2_655 ?
F6 P4 F8 F8 -156.6(18) . . . 2_655 ?
F6 P4 F8 F8 172.5(6) 2_655 . . 2_655 ?
F6 P4 F8 F9 62(2) . . . 2_655 ?
F6 P4 F8 F9 30.8(15) 2_655 . . 2_655 ?
F6 P4 F7 F9 171.4(7) . . . 2_655 ?
F6 P4 F7 F9 165.1(8) 2_655 . . 2_655 ?
F6 P4 F7 F6 6.3(10) . . . 2_655 ?
F6 P4 F9 F8 -156.5(11) . . . 2_655 ?
F6 P4 F9 F8 -158.9(10) 2_655 . . 2_655 ?
F6 P4 F9 F7 -11.7(7) . . . 2_655 ?
F6 P4 F9 F7 -14.2(12) 2_655 . . 2_655 ?
F6 P4 F6 F7 -169.5(17) 2_655 . . 2_655 ?

_olex2_date_sample_data_collection 2021-08-09
_olex2_date_sample_submission    2021-07-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM141_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mem150_jmw3108
_database_code_depnum_ccdc_archive 'CCDC 2324348'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H56 Cu N2 O P2, 2(F3 P0.5)'
_chemical_formula_sum            'C64 H56 Cu F6 N2 O P3'
_chemical_formula_weight         1139.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H56 Cu1 F6 N2 O1 P3'
_chemical_oxdiff_usercomment     'crystallized from CHCl2, Et2O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.1961(2)
_cell_length_b                   13.9132(3)
_cell_length_c                   19.7956(4)
_cell_angle_alpha                78.071(2)
_cell_angle_beta                 80.439(2)
_cell_angle_gamma                67.579(2)
_cell_volume                     2775.96(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2900
_cell_measurement_theta_min      1.8550
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0994
1 0 1 0.0841
-1 -2 -1 0.4373
1 2 1 0.3614
1 0 -2 0.3561
-1 0 2 0.3286
11 13 -11 0.3342
8 12 -16 0.3198
-4 -2 25 0.3008
-3 -16 -19 0.4137
6 20 6 0.3611
4 0 -25 0.3458
-6 -20 -3 0.4328

_exptl_crystal_size_max          0.824
_exptl_crystal_size_mid          0.678
_exptl_crystal_size_min          0.183
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 0.0000 -1.0018 0.0625 0.0412 0.0022
0.9998 -0.0000 1.0018 -0.0625 -0.0412 -0.0022
-0.9987 -1.9980 -1.0027 0.0292 0.0144 -0.1009
0.9987 1.9980 1.0027 -0.0292 -0.0144 0.1009
0.9994 -0.0008 -1.9971 0.0301 -0.1010 0.0022
-0.9994 0.0008 1.9971 -0.0301 0.1010 -0.0022
10.6169 12.9476 -11.2327 0.2275 -0.7002 0.6768
7.5855 11.6806 -16.3662 0.4606 -0.6340 0.6212
-4.3751 -2.0106 24.8438 -0.6628 0.7361 -0.1372
-2.6879 -16.4599 -18.5264 0.3831 -0.4254 -0.8199
5.6103 19.6070 5.9359 -0.0340 0.0377 0.9987
3.9161 0.3564 -25.4407 0.6682 -0.7421 0.0530
-5.8205 -19.5473 -3.4794 -0.0343 0.0249 -0.9991

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78218
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00-120.00  368
  2  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00 150.00  368
  3  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00  30.00  368
  4  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00 -30.00  368
  5  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00  90.00  368
  6  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00 -90.00  368
  7  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00   0.00  368
  8  ω    -74.00  64.00   0.50   16.00    --   20.00  54.00 120.00  276
  9  ω    -74.00 110.00   0.50   16.00    --   20.00  54.00-180.00  368
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315525000
_diffrn_orient_matrix_UB_12      0.0166465000
_diffrn_orient_matrix_UB_13      -0.0308882000
_diffrn_orient_matrix_UB_21      -0.0611944000
_diffrn_orient_matrix_UB_22      0.0133986000
_diffrn_orient_matrix_UB_23      0.0199378000
_diffrn_orient_matrix_UB_31      -0.0007373000
_diffrn_orient_matrix_UB_32      0.0515940000
_diffrn_orient_matrix_UB_33      -0.0014749000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12256
_reflns_number_total             15998
_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       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         15998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.018
_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)+(0.0527P)²+0.7685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1054
_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), C13(H13A,H13B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C15(H15), C51(H51), C43(H43), C54(H54), C36(H36), C50(H50),
 C46(H46), C9(H9), C30(H30), C44(H44), C16(H16), C58(H58), C40(H40), C55(H55),
 C49(H49), C2(H2), C4(H4), C7(H7), C56(H56), C45(H45), C57(H57), C60(H60),
 C64(H64), C37(H37), C32(H32), C34(H34), C8(H8), C62(H62), C3(H3), C17(H17),
 C38(H38), C61(H61), C24(H24), C33(H33), C31(H31), C63(H63), C25(H25), C39(H39),
  C26(H26), C19(H19), C28(H28), C18(H18), C27(H27)
;
_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 0.18779(2) 0.51380(2) 0.79141(2) 0.03093(5) Uani 1 1 d . . . . .
P1 P 0.14491(4) 0.55999(3) 0.67722(2) 0.02997(8) Uani 1 1 d . . . . .
P2 P 0.40131(4) 0.44896(3) 0.80736(2) 0.03133(8) Uani 1 1 d . . . . .
P3 P 0.000000 1.000000 1.000000 0.04721(15) Uani 1 2 d S . P . .
P4 P 0.500000 1.000000 0.500000 0.0671(2) Uani 1 2 d S . P . .
O1 O 0.38777(10) 0.60405(9) 0.68244(5) 0.0361(2) Uani 1 1 d . . . . .
F1 F 0.09369(13) 0.88601(9) 0.98381(7) 0.0715(4) Uani 1 1 d . . . . .
N1 N 0.05829(13) 0.44381(11) 0.84947(7) 0.0367(3) Uani 1 1 d . . . . .
F4 F 0.01763(15) 0.95963(11) 1.08044(7) 0.0766(4) Uani 1 1 d . . . . .
N2 N 0.06299(12) 0.63790(10) 0.84359(7) 0.0347(3) Uani 1 1 d . . . . .
F6 F 0.12208(14) 1.03463(12) 0.99214(9) 0.0835(4) Uani 1 1 d . . . . .
C47 C 0.47535(14) 0.50697(13) 0.66832(8) 0.0353(3) Uani 1 1 d . . . . .
F3 F 0.5243(2) 0.89444(12) 0.55368(9) 0.1011(6) Uani 1 1 d . . . . .
F2 F 0.5376(2) 1.05211(14) 0.55350(8) 0.1016(6) Uani 1 1 d . . . . .
C48 C 0.50110(14) 0.42543(13) 0.72495(8) 0.0355(3) Uani 1 1 d . . . . .
C5 C -0.02586(16) 0.50354(14) 0.89505(9) 0.0426(4) Uani 1 1 d . . . . .
C35 C 0.19795(15) 0.46194(13) 0.61935(8) 0.0362(3) Uani 1 1 d . . . . .
C59 C 0.45701(16) 0.53289(13) 0.84414(8) 0.0384(3) Uani 1 1 d . . . . .
C53 C 0.47125(16) 0.32714(13) 0.86693(8) 0.0381(3) Uani 1 1 d . . . . .
C42 C 0.31375(15) 0.67061(12) 0.62884(8) 0.0355(3) Uani 1 1 d . . . . .
C41 C 0.19592(15) 0.66309(12) 0.62152(8) 0.0355(3) Uani 1 1 d . . . . .
C52 C 0.53600(17) 0.49197(16) 0.60205(9) 0.0469(4) Uani 1 1 d . . . . .
H52 H 0.517263 0.548589 0.564426 0.056 Uiso 1 1 calc R U . . .
C10 C 0.06260(16) 0.73705(13) 0.83435(9) 0.0391(3) Uani 1 1 d . . . . .
C29 C -0.03146(15) 0.61674(13) 0.67652(8) 0.0377(3) Uani 1 1 d . . . . .
C14 C 0.39098(18) 0.92235(14) 0.77169(9) 0.0442(4) Uani 1 1 d . . . . .
C1 C 0.06288(17) 0.34458(14) 0.85245(9) 0.0440(4) Uani 1 1 d . . . . .
F5 F 0.64489(19) 0.95959(15) 0.46685(11) 0.1167(7) Uani 1 1 d . . . . .
C11 C 0.16678(17) 0.76223(13) 0.78461(9) 0.0403(3) Uani 1 1 d . . . . .
H11A H 0.133255 0.791358 0.738585 0.048 Uiso 1 1 calc R U . . .
H11B H 0.241187 0.695784 0.779829 0.048 Uiso 1 1 calc R U . . .
C15 C 0.44685(19) 0.97725(16) 0.71871(10) 0.0517(4) Uani 1 1 d . . . . .
H15 H 0.443491 0.971916 0.672034 0.062 Uiso 1 1 calc R U . . .
C6 C -0.03207(16) 0.61370(14) 0.88675(9) 0.0430(4) Uani 1 1 d . . . . .
C51 C 0.6239(2) 0.39349(18) 0.59180(10) 0.0600(5) Uani 1 1 d . . . . .
H51 H 0.666008 0.382274 0.546793 0.072 Uiso 1 1 calc R U . . .
C43 C 0.35704(19) 0.74560(15) 0.58668(10) 0.0483(4) Uani 1 1 d . . . . .
H43 H 0.436038 0.751022 0.593642 0.058 Uiso 1 1 calc R U . . .
C12 C 0.21601(18) 0.83953(14) 0.80446(10) 0.0468(4) Uani 1 1 d . . . . .
H12A H 0.144999 0.909083 0.803782 0.056 Uiso 1 1 calc R U . . .
H12B H 0.242138 0.814713 0.852258 0.056 Uiso 1 1 calc R U . . .
C54 C 0.39134(19) 0.27852(14) 0.90742(9) 0.0465(4) Uani 1 1 d . . . . .
H54 H 0.300675 0.306992 0.903146 0.056 Uiso 1 1 calc R U . . .
C36 C 0.29448(17) 0.36501(14) 0.63636(9) 0.0448(4) Uani 1 1 d . . . . .
H36 H 0.331713 0.349098 0.678947 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6507(2) 0.31186(18) 0.64603(11) 0.0650(6) Uani 1 1 d . . . . .
H50 H 0.711050 0.244342 0.638378 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3296(2) 0.85106(16) 0.75579(10) 0.0520(5) Uani 1 1 d . . . . .
H13A H 0.301076 0.877580 0.708534 0.062 Uiso 1 1 calc R U . . .
H13B H 0.397401 0.780182 0.754938 0.062 Uiso 1 1 calc R U . . .
C46 C 0.12426(18) 0.73263(14) 0.56830(10) 0.0476(4) Uani 1 1 d . . . . .
H46 H 0.043667 0.729544 0.561847 0.057 Uiso 1 1 calc R U . . .
C9 C -0.0334(2) 0.81363(16) 0.86857(12) 0.0599(5) Uani 1 1 d . . . . .
H9 H -0.031802 0.882731 0.862195 0.072 Uiso 1 1 calc R U . . .
C30 C -0.10249(19) 0.55879(18) 0.66707(10) 0.0525(5) Uani 1 1 d . . . . .
H30 H -0.059637 0.487826 0.659590 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2842(2) 0.81267(16) 0.53426(11) 0.0581(5) Uani 1 1 d . . . . .
H44 H 0.313812 0.863709 0.504569 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5081(2) 1.04036(18) 0.73216(12) 0.0634(6) Uani 1 1 d . . . . .
H16 H 0.545576 1.077827 0.694643 0.076 Uiso 1 1 calc R U . . .
C58 C 0.60396(19) 0.28513(16) 0.87614(10) 0.0529(5) Uani 1 1 d . . . . .
H58 H 0.659636 0.319667 0.850271 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1473(2) 0.48326(18) 0.55593(10) 0.0609(5) Uani 1 1 d . . . . .
H40 H 0.082585 0.549774 0.542584 0.073 Uiso 1 1 calc R U . . .
C55 C 0.4436(2) 0.18729(17) 0.95481(11) 0.0621(5) Uani 1 1 d . . . . .
H55 H 0.388439 0.153775 0.982590 0.075 Uiso 1 1 calc R U . . .
C49 C 0.59020(18) 0.32727(16) 0.71213(10) 0.0511(4) Uani 1 1 d . . . . .
H49 H 0.609838 0.269944 0.749271 0.061 Uiso 1 1 calc R U . . .
C2 C -0.0119(2) 0.30192(17) 0.90330(12) 0.0614(5) Uani 1 1 d . . . . .
H2 H -0.006252 0.231551 0.905209 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1026(2) 0.46397(18) 0.94639(12) 0.0663(6) Uani 1 1 d . . . . .
H4 H -0.160719 0.506837 0.978334 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1560(2) 0.28317(17) 0.79917(12) 0.0609(5) Uani 1 1 d . . . . .
H20A H 0.242432 0.251031 0.817027 0.073 Uiso 1 1 calc R U . . .
H20B H 0.163083 0.333881 0.756936 0.073 Uiso 1 1 calc R U . . .
C7 C -0.1304(2) 0.68842(18) 0.92073(14) 0.0702(7) Uani 1 1 d . . . . .
H7 H -0.197389 0.670381 0.950130 0.084 Uiso 1 1 calc R U . . .
C56 C 0.5750(3) 0.14598(17) 0.96124(11) 0.0668(6) Uani 1 1 d . . . . .
H56 H 0.610397 0.083462 0.992994 0.080 Uiso 1 1 calc R U . . .
C45 C 0.1691(2) 0.80566(16) 0.52504(10) 0.0573(5) Uani 1 1 d . . . . .
H45 H 0.120003 0.851416 0.488611 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6545(2) 0.19452(18) 0.92217(11) 0.0653(6) Uani 1 1 d . . . . .
H57 H 0.745090 0.165671 0.926762 0.078 Uiso 1 1 calc R U . . .
C60 C 0.3879(2) 0.5709(2) 0.90354(11) 0.0640(6) Uani 1 1 d . . . . .
H60 H 0.310239 0.558141 0.921236 0.077 Uiso 1 1 calc R U . . .
C64 C 0.5674(2) 0.5550(2) 0.81878(11) 0.0648(6) Uani 1 1 d . . . . .
H64 H 0.616339 0.530117 0.777788 0.078 Uiso 1 1 calc R U . . .
C37 C 0.3372(2) 0.29114(17) 0.59195(12) 0.0626(5) Uani 1 1 d . . . . .
H37 H 0.403490 0.225045 0.604259 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1265(2) 0.19642(16) 0.77745(13) 0.0617(5) Uani 1 1 d . . . . .
H21A H 0.202089 0.156776 0.747685 0.074 Uiso 1 1 calc R U . . .
H21B H 0.114359 0.146874 0.819377 0.074 Uiso 1 1 calc R U . . .
C32 C -0.3009(2) 0.7072(3) 0.68028(13) 0.0800(8) Uani 1 1 d . . . . .
H32 H -0.392468 0.738902 0.679748 0.096 Uiso 1 1 calc R U . . .
C34 C -0.09803(19) 0.71836(17) 0.69108(12) 0.0589(5) Uani 1 1 d . . . . .
H34 H -0.051095 0.757900 0.700068 0.071 Uiso 1 1 calc R U . . .
C8 C -0.1301(2) 0.78881(19) 0.91153(15) 0.0793(8) Uani 1 1 d . . . . .
H8 H -0.196615 0.840760 0.934813 0.095 Uiso 1 1 calc R U . . .
C62 C 0.5376(3) 0.6496(2) 0.91212(14) 0.0794(7) Uani 1 1 d . . . . .
H62 H 0.564625 0.690191 0.935208 0.095 Uiso 1 1 calc R U . . .
C3 C -0.0932(3) 0.36130(19) 0.95043(14) 0.0756(7) Uani 1 1 d . . . . .
H3 H -0.143485 0.332163 0.986056 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5150(3) 1.0491(2) 0.79823(14) 0.0741(7) Uani 1 1 d . . . . .
H17 H 0.557865 1.091667 0.807317 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2847(3) 0.3127(2) 0.53054(13) 0.0725(7) Uani 1 1 d . . . . .
H38 H 0.313187 0.261482 0.500478 0.087 Uiso 1 1 calc R U . . .
C61 C 0.4303(3) 0.6273(2) 0.93752(14) 0.0863(9) Uani 1 1 d . . . . .
H61 H 0.383311 0.650580 0.979308 0.104 Uiso 1 1 calc R U . . .
C24 C -0.0958(3) 0.1025(2) 0.74226(15) 0.0798(7) Uani 1 1 d . . . . .
H24 H -0.144117 0.121777 0.784724 0.096 Uiso 1 1 calc R U . . .
C33 C -0.2321(2) 0.7627(2) 0.69263(15) 0.0791(7) Uani 1 1 d . . . . .
H33 H -0.276210 0.832443 0.702401 0.095 Uiso 1 1 calc R U . . .
C31 C -0.2382(2) 0.6056(3) 0.66862(12) 0.0747(8) Uani 1 1 d . . . . .
H31 H -0.286968 0.566215 0.661490 0.090 Uiso 1 1 calc R U . . .
C63 C 0.6076(3) 0.6138(2) 0.85292(14) 0.0855(8) Uani 1 1 d . . . . .
H63 H 0.683776 0.628969 0.835147 0.103 Uiso 1 1 calc R U . . .
C23 C -0.0088(2) 0.14964(19) 0.70994(14) 0.0697(6) Uani 1 1 d . . . . .
C25 C -0.1133(3) 0.0266(2) 0.71277(19) 0.0886(9) Uani 1 1 d . . . . .
H25 H -0.174955 -0.004684 0.734394 0.106 Uiso 1 1 calc R U . . .
C39 C 0.1900(3) 0.4093(2) 0.51256(12) 0.0795(8) Uani 1 1 d . . . . .
H39 H 0.153875 0.424772 0.469668 0.095 Uiso 1 1 calc R U . . .
C26 C -0.0410(4) -0.0027(2) 0.65250(19) 0.0930(10) Uani 1 1 d . . . . .
H26 H -0.053783 -0.053220 0.631616 0.112 Uiso 1 1 calc R U . . .
C19 C 0.3970(3) 0.9339(2) 0.83854(12) 0.0829(8) Uani 1 1 d . . . . .
H19 H 0.357446 0.898571 0.876395 0.099 Uiso 1 1 calc R U . . .
C28 C 0.0628(3) 0.1156(2) 0.65072(16) 0.0848(8) Uani 1 1 d . . . . .
H28 H 0.125029 0.145780 0.628283 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4596(4) 0.9958(3) 0.85127(14) 0.1003(11) Uani 1 1 d . . . . .
H18 H 0.463944 1.001360 0.897767 0.120 Uiso 1 1 calc R U . . .
C22 C 0.0090(3) 0.2365(2) 0.73920(18) 0.0942(10) Uani 1 1 d . . . . .
H22A H 0.015920 0.292658 0.700610 0.113 Uiso 1 1 calc R U . . .
H22B H -0.068531 0.267860 0.770881 0.113 Uiso 1 1 calc R U . . .
C27 C 0.0476(4) 0.0399(2) 0.62297(17) 0.0938(9) Uani 1 1 d . . . . .
H27 H 0.100245 0.017007 0.582292 0.113 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 2.2974(4) . ?
Cu1 P2 2.2619(4) . ?
Cu1 N1 2.1052(13) . ?
Cu1 N2 2.1018(13) . ?
P1 C35 1.8242(16) . ?
P1 C41 1.8335(16) . ?
P1 C29 1.8271(16) . ?
P2 C48 1.8311(15) . ?
P2 C59 1.8276(16) . ?
P2 C53 1.8288(16) . ?
P3 F1 1.5962(11) . ?
P3 F1 1.5961(12) 2_577 ?
P3 F4 1.5936(13) 2_577 ?
P3 F4 1.5937(13) . ?
P3 F6 1.5891(14) 2_577 ?
P3 F6 1.5891(14) . ?
P4 F3 1.5832(15) 2_676 ?
P4 F3 1.5832(15) . ?
P4 F2 1.5883(16) . ?
P4 F2 1.5883(16) 2_676 ?
P4 F5 1.5752(17) 2_676 ?
P4 F5 1.5752(17) . ?
O1 C47 1.3851(19) . ?
O1 C42 1.4037(19) . ?
N1 C5 1.350(2) . ?
N1 C1 1.351(2) . ?
N2 C10 1.352(2) . ?
N2 C6 1.352(2) . ?
C47 C48 1.400(2) . ?
C47 C52 1.391(2) . ?
C48 C49 1.394(2) . ?
C5 C6 1.483(2) . ?
C5 C4 1.383(2) . ?
C35 C36 1.386(2) . ?
C35 C40 1.393(2) . ?
C59 C60 1.380(3) . ?
C59 C64 1.376(3) . ?
C53 C54 1.378(2) . ?
C53 C58 1.402(2) . ?
C42 C41 1.395(2) . ?
C42 C43 1.383(2) . ?
C41 C46 1.399(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.381(3) . ?
C10 C11 1.497(2) . ?
C10 C9 1.390(2) . ?
C29 C30 1.385(2) . ?
C29 C34 1.390(3) . ?
C14 C15 1.375(2) . ?
C14 C13 1.508(2) . ?
C14 C19 1.381(3) . ?
C1 C2 1.385(3) . ?
C1 C20 1.502(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C6 C7 1.384(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.369(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(3) . ?
C49 H49 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.358(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(4) . ?
C45 H45 0.9500 . ?
C57 H57 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.378(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.488(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(4) . ?
C32 C31 1.367(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(3) . ?
C8 H8 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.346(4) . ?
C62 C63 1.369(4) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.360(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(4) . ?
C61 H61 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(4) . ?
C24 C25 1.395(4) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C23 C28 1.367(4) . ?
C23 C22 1.532(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(5) . ?
C39 H39 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.337(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.360(4) . ?
C18 H18 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C27 H27 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 114.427(15) . . ?
N1 Cu1 P1 109.87(4) . . ?
N1 Cu1 P2 121.83(4) . . ?
N2 Cu1 P1 107.35(4) . . ?
N2 Cu1 P2 118.38(4) . . ?
N2 Cu1 N1 79.82(5) . . ?
C35 P1 Cu1 121.29(5) . . ?
C35 P1 C41 99.87(7) . . ?
C35 P1 C29 104.53(7) . . ?
C41 P1 Cu1 119.50(5) . . ?
C29 P1 Cu1 107.04(5) . . ?
C29 P1 C41 102.27(7) . . ?
C48 P2 Cu1 110.67(5) . . ?
C59 P2 Cu1 115.50(6) . . ?
C59 P2 C48 106.14(7) . . ?
C59 P2 C53 97.57(7) . . ?
C53 P2 Cu1 121.11(6) . . ?
C53 P2 C48 104.09(7) . . ?
F1 P3 F1 180.0 2_577 . ?
F4 P3 F1 90.57(7) 2_577 . ?
F4 P3 F1 89.43(7) 2_577 2_577 ?
F4 P3 F1 90.57(7) . 2_577 ?
F4 P3 F1 89.43(7) . . ?
F4 P3 F4 180.0 2_577 . ?
F6 P3 F1 89.89(8) 2_577 2_577 ?
F6 P3 F1 90.11(8) 2_577 . ?
F6 P3 F1 90.11(8) . 2_577 ?
F6 P3 F1 89.89(8) . . ?
F6 P3 F4 89.37(8) . . ?
F6 P3 F4 89.37(8) 2_577 2_577 ?
F6 P3 F4 90.63(8) 2_577 . ?
F6 P3 F4 90.63(8) . 2_577 ?
F6 P3 F6 180.0 . 2_577 ?
F3 P4 F3 180.00(14) . 2_676 ?
F3 P4 F2 89.41(9) 2_676 . ?
F3 P4 F2 90.59(9) 2_676 2_676 ?
F3 P4 F2 89.41(9) . 2_676 ?
F3 P4 F2 90.59(9) . . ?
F2 P4 F2 180.00(13) . 2_676 ?
F5 P4 F3 88.50(11) . 2_676 ?
F5 P4 F3 91.50(11) 2_676 2_676 ?
F5 P4 F3 88.50(11) 2_676 . ?
F5 P4 F3 91.50(11) . . ?
F5 P4 F2 89.00(11) 2_676 . ?
F5 P4 F2 91.00(11) 2_676 2_676 ?
F5 P4 F2 91.00(11) . . ?
F5 P4 F2 89.00(11) . 2_676 ?
F5 P4 F5 180.0 . 2_676 ?
C47 O1 C42 117.09(12) . . ?
C5 N1 Cu1 112.83(10) . . ?
C5 N1 C1 118.80(14) . . ?
C1 N1 Cu1 127.67(12) . . ?
C10 N2 Cu1 127.56(11) . . ?
C10 N2 C6 119.04(14) . . ?
C6 N2 Cu1 113.18(10) . . ?
O1 C47 C48 116.03(13) . . ?
O1 C47 C52 121.95(15) . . ?
C52 C47 C48 122.01(15) . . ?
C47 C48 P2 118.37(11) . . ?
C49 C48 P2 124.04(13) . . ?
C49 C48 C47 117.04(15) . . ?
N1 C5 C6 116.42(14) . . ?
N1 C5 C4 121.59(17) . . ?
C4 C5 C6 121.98(17) . . ?
C36 C35 P1 120.41(12) . . ?
C36 C35 C40 118.05(16) . . ?
C40 C35 P1 121.48(14) . . ?
C60 C59 P2 117.53(14) . . ?
C64 C59 P2 124.12(14) . . ?
C64 C59 C60 118.23(17) . . ?
C54 C53 P2 119.75(13) . . ?
C54 C53 C58 118.53(16) . . ?
C58 C53 P2 121.57(14) . . ?
C41 C42 O1 119.51(13) . . ?
C43 C42 O1 118.71(15) . . ?
C43 C42 C41 121.70(16) . . ?
C42 C41 P1 120.00(12) . . ?
C42 C41 C46 117.42(15) . . ?
C46 C41 P1 122.48(13) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 C47 118.96(17) . . ?
C51 C52 H52 120.5 . . ?
N2 C10 C11 117.76(14) . . ?
N2 C10 C9 121.03(16) . . ?
C9 C10 C11 121.19(15) . . ?
C30 C29 P1 121.95(14) . . ?
C30 C29 C34 118.50(17) . . ?
C34 C29 P1 119.36(13) . . ?
C15 C14 C13 120.14(17) . . ?
C15 C14 C19 117.13(18) . . ?
C19 C14 C13 122.71(17) . . ?
N1 C1 C2 121.26(17) . . ?
N1 C1 C20 116.23(15) . . ?
C2 C1 C20 122.49(17) . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C10 C11 C12 115.51(14) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.21(19) . . ?
C16 C15 H15 119.4 . . ?
N2 C6 C5 116.49(14) . . ?
N2 C6 C7 121.49(17) . . ?
C7 C6 C5 122.02(16) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.50(17) . . ?
C50 C51 H51 119.7 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.32(18) . . ?
C44 C43 H43 120.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.69(14) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.07(19) . . ?
C55 C54 H54 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.70(17) . . ?
C37 C36 H36 119.7 . . ?
C51 C50 H50 119.8 . . ?
C51 C50 C49 120.34(18) . . ?
C49 C50 H50 119.8 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C12 C13 C14 116.82(15) . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.86(18) . . ?
C45 C46 H46 119.6 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.56(19) . . ?
C8 C9 H9 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.17(17) . . ?
C45 C44 H44 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(2) . . ?
C57 C58 H58 119.6 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 H40 119.7 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 120.0 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.15(18) . . ?
C50 C49 H49 119.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.59(19) . . ?
C3 C2 H2 120.2 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.6 . . ?
C1 C20 H20A 107.7 . . ?
C1 C20 H20B 107.7 . . ?
C1 C20 C21 118.51(18) . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.31(19) . . ?
C8 C7 H7 120.3 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.24(19) . . ?
C57 C56 H56 119.9 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.48(18) . . ?
C44 C45 H45 119.8 . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(2) . . ?
C61 C60 H60 119.6 . . ?
C59 C64 H64 119.8 . . ?
C59 C64 C63 120.3(2) . . ?
C63 C64 H64 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.35(19) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C9 C8 C7 119.56(19) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(2) . . ?
C63 C62 H62 120.1 . . ?
C2 C3 C4 119.77(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.48(19) . . ?
C39 C38 H38 120.3 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.7(2) . . ?
C62 C61 H61 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.1(2) . . ?
C62 C63 H63 120.0 . . ?
C24 C23 C22 121.6(3) . . ?
C28 C23 C24 117.7(2) . . ?
C28 C23 C22 120.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 122.0(3) . . ?
C27 C28 H28 119.0 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C21 C22 C23 112.30(19) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?

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 C35 C36 -18.19(16) . . . . ?
Cu1 P1 C35 C40 164.53(15) . . . . ?
Cu1 P1 C41 C42 37.56(15) . . . . ?
Cu1 P1 C41 C46 -146.07(13) . . . . ?
Cu1 P1 C29 C30 -99.16(14) . . . . ?
Cu1 P1 C29 C34 75.84(16) . . . . ?
Cu1 P2 C48 C47 50.97(13) . . . . ?
Cu1 P2 C48 C49 -120.32(14) . . . . ?
Cu1 P2 C59 C60 50.61(17) . . . . ?
Cu1 P2 C59 C64 -133.49(17) . . . . ?
Cu1 P2 C53 C54 -5.72(16) . . . . ?
Cu1 P2 C53 C58 178.69(13) . . . . ?
Cu1 N1 C5 C6 12.28(19) . . . . ?
Cu1 N1 C5 C4 -168.11(17) . . . . ?
Cu1 N1 C1 C2 166.32(15) . . . . ?
Cu1 N1 C1 C20 -11.9(2) . . . . ?
Cu1 N2 C10 C11 -4.0(2) . . . . ?
Cu1 N2 C10 C9 174.38(15) . . . . ?
Cu1 N2 C6 C5 5.4(2) . . . . ?
Cu1 N2 C6 C7 -174.04(18) . . . . ?
P1 C35 C36 C37 -178.55(16) . . . . ?
P1 C35 C40 C39 178.9(2) . . . . ?
P1 C41 C46 C45 -176.54(15) . . . . ?
P1 C29 C30 C31 178.50(15) . . . . ?
P1 C29 C34 C33 -178.41(19) . . . . ?
P2 C48 C49 C50 171.68(17) . . . . ?
P2 C59 C60 C61 174.5(2) . . . . ?
P2 C59 C64 C63 -175.5(2) . . . . ?
P2 C53 C54 C55 -177.82(15) . . . . ?
P2 C53 C58 C57 178.72(16) . . . . ?
O1 C47 C48 P2 8.86(18) . . . . ?
O1 C47 C48 C49 -179.24(15) . . . . ?
O1 C47 C52 C51 178.99(17) . . . . ?
O1 C42 C41 P1 -4.8(2) . . . . ?
O1 C42 C41 C46 178.63(15) . . . . ?
O1 C42 C43 C44 -179.12(16) . . . . ?
N1 C5 C6 N2 -12.1(2) . . . . ?
N1 C5 C6 C7 167.3(2) . . . . ?
N1 C5 C4 C3 -0.6(4) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C20 C21 -152.80(19) . . . . ?
N2 C10 C11 C12 -144.64(16) . . . . ?
N2 C10 C9 C8 -1.0(3) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
C47 O1 C42 C41 88.22(17) . . . . ?
C47 O1 C42 C43 -94.88(18) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C47 C52 C51 C50 0.1(3) . . . . ?
C48 P2 C59 C60 173.65(16) . . . . ?
C48 P2 C59 C64 -10.45(19) . . . . ?
C48 P2 C53 C54 -130.93(14) . . . . ?
C48 P2 C53 C58 53.48(16) . . . . ?
C48 C47 C52 C51 0.3(3) . . . . ?
C5 N1 C1 C2 -3.3(3) . . . . ?
C5 N1 C1 C20 178.46(17) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C5 C4 C3 C2 -1.6(4) . . . . ?
C35 P1 C41 C42 -97.20(14) . . . . ?
C35 P1 C41 C46 79.17(15) . . . . ?
C35 P1 C29 C30 30.67(16) . . . . ?
C35 P1 C29 C34 -154.33(15) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C35 C40 C39 C38 -0.6(4) . . . . ?
C59 P2 C48 C47 -75.06(13) . . . . ?
C59 P2 C48 C49 113.65(16) . . . . ?
C59 P2 C53 C54 120.25(14) . . . . ?
C59 P2 C53 C58 -55.34(16) . . . . ?
C59 C60 C61 C62 2.4(5) . . . . ?
C59 C64 C63 C62 0.2(4) . . . . ?
C53 P2 C48 C47 -177.42(12) . . . . ?
C53 P2 C48 C49 11.29(17) . . . . ?
C53 P2 C59 C60 -79.24(17) . . . . ?
C53 P2 C59 C64 96.66(18) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C53 C58 C57 C56 -2.1(3) . . . . ?
C42 O1 C47 C48 -150.47(13) . . . . ?
C42 O1 C47 C52 30.8(2) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C42 C43 C44 C45 1.0(3) . . . . ?
C41 P1 C35 C36 115.49(15) . . . . ?
C41 P1 C35 C40 -61.79(17) . . . . ?
C41 P1 C29 C30 134.41(14) . . . . ?
C41 P1 C29 C34 -50.59(17) . . . . ?
C41 C42 C43 C44 -2.3(3) . . . . ?
C41 C46 C45 C44 -1.2(3) . . . . ?
C52 C47 C48 P2 -172.36(13) . . . . ?
C52 C47 C48 C49 -0.5(2) . . . . ?
C52 C51 C50 C49 -0.3(4) . . . . ?
C10 N2 C6 C5 -179.63(15) . . . . ?
C10 N2 C6 C7 1.0(3) . . . . ?
C10 C11 C12 C13 173.89(16) . . . . ?
C10 C9 C8 C7 0.6(4) . . . . ?
C29 P1 C35 C36 -138.97(14) . . . . ?
C29 P1 C35 C40 43.75(18) . . . . ?
C29 P1 C41 C42 155.44(13) . . . . ?
C29 P1 C41 C46 -28.20(16) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C29 C34 C33 C32 0.4(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C19 C18 C17 1.3(6) . . . . ?
C1 N1 C5 C6 -176.59(15) . . . . ?
C1 N1 C5 C4 3.0(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C20 C21 C22 66.8(3) . . . . ?
C11 C10 C9 C8 177.3(2) . . . . ?
C11 C12 C13 C14 -177.56(17) . . . . ?
C15 C14 C13 C12 -148.64(19) . . . . ?
C15 C14 C19 C18 -1.6(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C6 N2 C10 C11 -178.18(15) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
C6 C5 C4 C3 179.0(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C51 C50 C49 C48 0.1(4) . . . . ?
C43 C42 C41 P1 178.38(13) . . . . ?
C43 C42 C41 C46 1.8(2) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C54 C53 C58 C57 3.1(3) . . . . ?
C54 C55 C56 C57 0.9(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C13 C14 C15 C16 -177.6(2) . . . . ?
C13 C14 C19 C18 176.8(3) . . . . ?
C9 C10 C11 C12 37.0(3) . . . . ?
C30 C29 C34 C33 -3.2(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C58 C53 C54 C55 -2.1(3) . . . . ?
C40 C35 C36 C37 -1.2(3) . . . . ?
C55 C56 C57 C58 0.1(3) . . . . ?
C2 C1 C20 C21 29.0(3) . . . . ?
C4 C5 C6 N2 168.27(19) . . . . ?
C4 C5 C6 C7 -12.3(3) . . . . ?
C20 C1 C2 C3 179.3(2) . . . . ?
C20 C21 C22 C23 172.7(2) . . . . ?
C60 C59 C64 C63 0.4(4) . . . . ?
C64 C59 C60 C61 -1.6(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C34 C29 C30 C31 3.5(3) . . . . ?
C61 C62 C63 C64 0.5(5) . . . . ?
C24 C23 C28 C27 1.6(4) . . . . ?
C24 C23 C22 C21 100.9(3) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C33 C32 C31 C30 -2.0(4) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C63 C62 C61 C60 -1.8(5) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C23 C28 C27 C26 1.4(5) . . . . ?
C25 C24 C23 C28 -3.1(4) . . . . ?
C25 C24 C23 C22 177.5(2) . . . . ?
C25 C26 C27 C28 -2.9(5) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C19 C14 C13 C12 33.0(3) . . . . ?
C28 C23 C22 C21 -78.5(4) . . . . ?
C22 C23 C28 C27 -178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2324346'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H50 Cu N2 O P2, F6 P, 0.8[C4H10O1]'
_chemical_formula_sum            'C61.20 H58 Cu F6 N2 O1.80 P3'
_chemical_formula_weight         1120.74
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   11.1103(4)
_cell_length_b                   15.0046(5)
_cell_length_c                   18.8034(6)
_cell_angle_alpha                112.692(2)
_cell_angle_beta                 91.288(3)
_cell_angle_gamma                110.119(3)
_cell_volume                     2671.60(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45184
_cell_measurement_temperature    150
_cell_measurement_theta_max      55.77
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.1675
_exptl_absorpt_correction_T_min  0.0852
_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    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1163
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -1 30 0.2027
2 -10 1 0.0930
30 28 -23 0.1453
-3 3 1 0.1148
19 -30 21 0.0337
-30 3 -2 0.0888
-2 15 -3 0.0663
0 1 -30 0.1663
30 -7 7 0.0864
-19 30 -18 0.0362
15 -13 -3 0.0956

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31586
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.644
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
 6888 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           '1.3401270, 1.34 Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7758
_reflns_number_total             10050
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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         0.997
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.046
_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)+(0.0916P)²+10.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2166
_refine_special_details          
;
the solvent mask had to be used to treat the solvent region.
all of the numbers and formulae have already been updated.
the aromtic ring on the bipy arm is disordered over 2 orientations. EADP and AFIX66 were used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C13 \\sim C20-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C24) = Uanis(C23) = Uanis(C21) = Uanis(C25) = Uanis(C22)
Uanis(C14) = Uanis(C18) = Uanis(C17) = Uanis(C15) = Uanis(C19) = Uanis(C16)
4. Others
 Fixed Sof: H13A(0.65) H13B(0.65) H13C(0.35) H13D(0.35) C14(0.65) C15(0.65)
 H15(0.65) C16(0.65) H16(0.65) C17(0.65) H17(0.65) C18(0.65) H18(0.65)
 C19(0.65) H19(0.65) C20(0.35) C21(0.35) H21(0.35) C22(0.35) H22(0.35)
 C23(0.35) H23(0.35) C24(0.35) H24(0.35) C25(0.35) H25(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C13(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C31(H31), C10(H10), C41(H41), C43(H43), C7(H7), C29(H29),
 C48(H48), C33(H33), C30(H30), C34(H34), C4(H4), C9(H9), C37(H37), C50(H50),
 C49(H49), C54(H54), C56(H56), C58(H58), C60(H60), C8(H8), C55(H55), C36(H36),
 C61(H61), C35(H35), C64(H64), C57(H57), C42(H42), C2(H2), C3(H3), C62(H62),
 C63(H63), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
5.c Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C19), C20(C21,C22,C23,C24,C25)
5.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C)
;
_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 0.68985(7) 0.65392(6) 0.32558(4) 0.0270(2) Uani 1 1 d . . . . .
P1 P 0.53492(12) 0.67988(10) 0.39799(7) 0.0265(3) Uani 1 1 d . . . . .
P2 P 0.62083(12) 0.59780(10) 0.19564(7) 0.0284(3) Uani 1 1 d . . . . .
P3 P 0.84286(13) 1.14490(11) 0.35341(9) 0.0351(3) Uani 1 1 d . . . . .
F1 F 0.9776(3) 1.1964(3) 0.4131(2) 0.0507(9) Uani 1 1 d . . . . .
F4 F 0.7085(3) 1.0940(3) 0.2932(2) 0.0502(8) Uani 1 1 d . . . . .
O1 O 0.3892(3) 0.5150(3) 0.2497(2) 0.0302(7) Uani 1 1 d . . . . .
F6 F 0.7864(4) 1.2190(4) 0.4155(2) 0.0702(12) Uani 1 1 d . . . . .
F3 F 0.9016(4) 1.0747(4) 0.2898(2) 0.0702(12) Uani 1 1 d . . . . .
F2 F 0.8960(4) 1.2303(3) 0.3188(3) 0.0719(12) Uani 1 1 d . . . . .
F5 F 0.7890(4) 1.0598(4) 0.3861(3) 0.0794(14) Uani 1 1 d . . . . .
N2 N 0.8635(4) 0.7798(3) 0.3682(2) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.8066(4) 0.5881(3) 0.3589(2) 0.0331(10) Uani 1 1 d . . . . .
C38 C 0.4010(5) 0.5599(4) 0.3851(3) 0.0295(11) Uani 1 1 d . . . . .
C27 C 0.7075(5) 0.7785(4) 0.5403(3) 0.0312(11) Uani 1 1 d . . . . .
H27 H 0.767967 0.757738 0.509707 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2487(5) 0.3871(4) 0.2893(3) 0.0309(11) Uani 1 1 d . . . . .
C39 C 0.3443(5) 0.4851(4) 0.3091(3) 0.0292(11) Uani 1 1 d . . . . .
C26 C 0.5826(5) 0.7530(4) 0.5042(3) 0.0299(11) Uani 1 1 d . . . . .
C32 C 0.4570(5) 0.7564(4) 0.3742(3) 0.0279(10) Uani 1 1 d . . . . .
C47 C 0.5001(5) 0.4637(4) 0.1453(3) 0.0304(11) Uani 1 1 d . . . . .
C45 C 0.3020(5) 0.3351(4) 0.1563(3) 0.0350(12) Uani 1 1 d . . . . .
C59 C 0.5441(5) 0.6746(4) 0.1705(3) 0.0326(11) Uani 1 1 d . . . . .
C5 C 0.9303(5) 0.6555(4) 0.3910(3) 0.0342(12) Uani 1 1 d . . . . .
C46 C 0.3950(5) 0.4346(4) 0.1822(3) 0.0302(11) Uani 1 1 d . . . . .
C28 C 0.7447(5) 0.8343(4) 0.6214(3) 0.0368(12) Uani 1 1 d . . . . .
H28 H 0.830633 0.852108 0.645733 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4959(5) 0.7855(4) 0.5508(3) 0.0323(11) Uani 1 1 d . . . . .
H31 H 0.410934 0.770276 0.526682 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8871(5) 0.8763(4) 0.3718(3) 0.0370(12) Uani 1 1 d . . . . .
H10 H 0.817329 0.888894 0.352947 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7486(5) 0.5993(4) 0.1355(3) 0.0326(11) Uani 1 1 d . . . . .
C41 C 0.2082(6) 0.3622(4) 0.3513(3) 0.0387(13) Uani 1 1 d . . . . .
H41 H 0.142908 0.295763 0.340808 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3578(5) 0.5309(4) 0.4459(3) 0.0355(12) Uani 1 1 d . . . . .
H43 H 0.394210 0.578375 0.498952 0.043 Uiso 1 1 calc R U . . .
C44 C 0.1909(5) 0.3155(4) 0.2027(3) 0.0382(12) Uani 1 1 d . . . . .
C7 C 1.0863(5) 0.8430(5) 0.4287(3) 0.0412(13) Uani 1 1 d . . . . .
H7 H 1.154723 0.830684 0.449375 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6573(6) 0.8635(4) 0.6660(3) 0.0373(12) Uani 1 1 d . . . . .
H29 H 0.682757 0.900718 0.721228 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5082(6) 0.3871(5) 0.0772(3) 0.0398(13) Uani 1 1 d . . . . .
H48 H 0.576389 0.404002 0.049246 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9628(5) 0.7628(4) 0.3966(3) 0.0328(11) Uani 1 1 d . . . . .
C33 C 0.3317(5) 0.7138(4) 0.3303(3) 0.0370(12) Uani 1 1 d . . . . .
H33 H 0.279420 0.641813 0.314101 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5319(5) 0.8389(4) 0.6308(3) 0.0354(12) Uani 1 1 d . . . . .
H30 H 0.471458 0.858861 0.661861 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7702(6) 0.4892(4) 0.3526(3) 0.0392(13) Uani 1 1 d . . . . .
C34 C 0.2839(6) 0.7768(5) 0.3103(4) 0.0453(14) Uani 1 1 d . . . . .
H34 H 0.198994 0.747438 0.280153 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0215(6) 0.6265(5) 0.4179(4) 0.0481(15) Uani 1 1 d . . . . .
H4 H 1.108587 0.675025 0.439975 0.058 Uiso 1 1 calc R U . . .
C9 C 1.0075(6) 0.9572(5) 0.4017(3) 0.0427(13) Uani 1 1 d . . . . .
H9 H 1.021064 1.023699 0.402620 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5306(5) 0.8617(4) 0.3970(4) 0.0410(13) Uani 1 1 d . . . . .
H37 H 0.616439 0.891124 0.425904 0.049 Uiso 1 1 calc R U . . .
C50 C 0.3155(6) 0.2593(4) 0.0886(3) 0.0436(14) Uani 1 1 d . . . . .
H50 H 0.254423 0.189149 0.069172 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4163(6) 0.2849(5) 0.0495(3) 0.0456(14) Uani 1 1 d . . . . .
H49 H 0.423201 0.232376 0.003086 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7407(6) 0.6128(5) 0.0669(3) 0.0411(13) Uani 1 1 d . . . . .
H54 H 0.665585 0.619893 0.048638 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9503(6) 0.6047(5) 0.0505(4) 0.0502(16) Uani 1 1 d . . . . .
H56 H 1.018868 0.606300 0.021126 0.060 Uiso 1 1 calc R U . . .
C58 C 0.8594(6) 0.5886(5) 0.1612(3) 0.0416(13) Uani 1 1 d . . . . .
H58 H 0.866153 0.579499 0.208203 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4197(6) 0.6307(5) 0.1260(3) 0.0436(14) Uani 1 1 d . . . . .
H60 H 0.370631 0.557828 0.107508 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1080(6) 0.9386(5) 0.4302(4) 0.0484(15) Uani 1 1 d . . . . .
H8 H 1.192161 0.992665 0.450764 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8412(6) 0.6159(5) 0.0251(4) 0.0473(15) Uani 1 1 d . . . . .
H55 H 0.835208 0.625863 -0.021623 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4816(6) 0.9252(5) 0.3786(4) 0.0484(15) Uani 1 1 d . . . . .
H36 H 0.532088 0.997761 0.396497 0.058 Uiso 1 1 calc R U . . .
C61 C 0.3673(7) 0.6931(6) 0.1087(4) 0.0550(17) Uani 1 1 d . . . . .
H61 H 0.282424 0.662430 0.078277 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3582(6) 0.8816(5) 0.3338(4) 0.0467(15) Uani 1 1 d . . . . .
H35 H 0.324867 0.923837 0.319390 0.056 Uiso 1 1 calc R U . . .
C64 C 0.6118(7) 0.7807(5) 0.1975(4) 0.0510(16) Uani 1 1 d . . . . .
H64 H 0.695707 0.812386 0.229234 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0886(6) 0.3509(6) 0.1783(4) 0.0524(16) Uani 1 1 d . . . . .
H52A H 0.130793 0.423297 0.184783 0.079 Uiso 1 1 calc R U . . .
H52B H 0.021714 0.346358 0.211360 0.079 Uiso 1 1 calc R U . . .
H52C H 0.047956 0.305571 0.123353 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6344(6) 0.4151(4) 0.3131(4) 0.0463(14) Uani 1 1 d . . . . .
H11A H 0.592345 0.449521 0.290954 0.056 Uiso 1 1 calc R U . . .
H11B H 0.584697 0.399397 0.352720 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9597(6) 0.5912(6) 0.1186(4) 0.0517(16) Uani 1 1 d . . . . .
H57 H 1.034860 0.583745 0.136257 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2626(6) 0.4337(4) 0.4283(3) 0.0414(13) Uani 1 1 d . . . . .
H42 H 0.233627 0.415420 0.469776 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8581(7) 0.4587(6) 0.3803(4) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.830762 0.389716 0.377243 0.066 Uiso 1 1 calc R U . . .
C3 C 0.9839(8) 0.5266(6) 0.4121(4) 0.0577(18) Uani 1 1 d . . . . .
H3 H 1.044658 0.504825 0.430046 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6265(7) 0.3115(5) 0.2470(4) 0.0594(18) Uani 1 1 d . . . . .
H12A H 0.650819 0.270130 0.270619 0.071 Uiso 1 1 calc R U . . .
H12B H 0.535156 0.270899 0.219042 0.071 Uiso 1 1 calc R U . . .
C51 C 0.1287(7) 0.2002(5) 0.1877(4) 0.0607(19) Uani 1 1 d . . . . .
H51A H 0.095128 0.157326 0.131608 0.091 Uiso 1 1 calc R U . . .
H51B H 0.057011 0.190202 0.216945 0.091 Uiso 1 1 calc R U . . .
H51C H 0.194283 0.179314 0.205082 0.091 Uiso 1 1 calc R U . . .
C62 C 0.4363(8) 0.7983(6) 0.1349(4) 0.0576(18) Uani 1 1 d . . . . .
H62 H 0.399993 0.840766 0.122868 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5590(9) 0.8416(6) 0.1788(4) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.608257 0.914331 0.196527 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7123(8) 0.3255(6) 0.1887(4) 0.0618(18) Uani 1 1 d D . . . .
H13A H 0.801957 0.370921 0.218242 0.074 Uiso 0.65 1 calc R U P A 1
H13B H 0.684098 0.364480 0.164219 0.074 Uiso 0.65 1 calc R U P A 1
H13C H 0.804703 0.364626 0.214943 0.074 Uiso 0.35 1 calc R U P B 2
H13D H 0.687958 0.364559 0.162712 0.074 Uiso 0.35 1 calc R U P B 2
C14 C 0.7194(15) 0.2301(7) 0.1234(5) 0.099(2) Uani 0.65 1 d DG . P C 1
C15 C 0.7057(12) 0.1408(8) 0.1343(4) 0.099(2) Uani 0.65 1 d G . P C 1
H15 H 0.683753 0.136492 0.181718 0.119 Uiso 0.65 1 calc R U P C 1
C16 C 0.7240(13) 0.0578(7) 0.0757(5) 0.099(2) Uani 0.65 1 d G . P C 1
H16 H 0.714625 -0.003244 0.083107 0.119 Uiso 0.65 1 calc R U P C 1
C17 C 0.7560(12) 0.0641(7) 0.0063(5) 0.099(2) Uani 0.65 1 d G . P C 1
H17 H 0.768564 0.007367 -0.033743 0.119 Uiso 0.65 1 calc R U P C 1
C18 C 0.7697(14) 0.1534(9) -0.0045(5) 0.099(2) Uani 0.65 1 d G . P C 1
H18 H 0.791631 0.157714 -0.051984 0.119 Uiso 0.65 1 calc R U P C 1
C19 C 0.7514(16) 0.2364(7) 0.0540(6) 0.099(2) Uani 0.65 1 d G . P C 1
H19 H 0.760760 0.297450 0.046626 0.119 Uiso 0.65 1 calc R U P C 1
C20 C 0.692(2) 0.2160(14) 0.1293(10) 0.115(6) Uani 0.35 1 d DG . P C 2
C21 C 0.612(2) 0.1146(17) 0.1160(9) 0.115(6) Uani 0.35 1 d G . P C 2
H21 H 0.566576 0.101896 0.155507 0.138 Uiso 0.35 1 calc R U P C 2
C22 C 0.5987(19) 0.0318(13) 0.0450(11) 0.115(6) Uani 0.35 1 d G . P C 2
H22 H 0.544082 -0.037439 0.035962 0.138 Uiso 0.35 1 calc R U P C 2
C23 C 0.665(2) 0.0504(16) -0.0128(9) 0.115(6) Uani 0.35 1 d G . P C 2
H23 H 0.656052 -0.006135 -0.061294 0.138 Uiso 0.35 1 calc R U P C 2
C24 C 0.745(2) 0.1518(19) 0.0005(12) 0.115(6) Uani 0.35 1 d G . P C 2
H24 H 0.790515 0.164504 -0.039006 0.138 Uiso 0.35 1 calc R U P C 2
C25 C 0.758(2) 0.2346(14) 0.0715(14) 0.115(6) Uani 0.35 1 d G . P C 2
H25 H 0.813011 0.303841 0.080538 0.138 Uiso 0.35 1 calc R U P C 2


_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 2.2642(13) . ?
Cu1 P2 2.2695(15) . ?
Cu1 N2 2.047(4) . ?
Cu1 N1 2.092(4) . ?
P1 C38 1.822(5) . ?
P1 C26 1.825(5) . ?
P1 C32 1.825(5) . ?
P2 C47 1.833(5) . ?
P2 C59 1.832(5) . ?
P2 C53 1.834(5) . ?
P3 F1 1.600(4) . ?
P3 F4 1.602(4) . ?
P3 F6 1.582(4) . ?
P3 F3 1.581(4) . ?
P3 F2 1.599(4) . ?
P3 F5 1.570(4) . ?
O1 C39 1.397(5) . ?
O1 C46 1.395(6) . ?
N2 C10 1.352(7) . ?
N2 C6 1.358(7) . ?
N1 C5 1.346(7) . ?
N1 C1 1.351(7) . ?
C38 C39 1.392(7) . ?
C38 C43 1.410(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(7) . ?
C27 C28 1.394(8) . ?
C40 C39 1.384(7) . ?
C40 C41 1.396(7) . ?
C40 C44 1.532(8) . ?
C26 C31 1.402(7) . ?
C32 C33 1.400(7) . ?
C32 C37 1.386(7) . ?
C47 C46 1.399(7) . ?
C47 C48 1.382(8) . ?
C45 C46 1.374(7) . ?
C45 C44 1.538(7) . ?
C45 C50 1.395(8) . ?
C59 C60 1.393(8) . ?
C59 C64 1.376(8) . ?
C5 C6 1.483(8) . ?
C5 C4 1.387(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(8) . ?
C53 C54 1.386(8) . ?
C53 C58 1.394(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(8) . ?
C44 C52 1.538(9) . ?
C44 C51 1.530(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.400(8) . ?
C7 C8 1.359(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C30 H30 0.9500 . ?
C1 C11 1.491(9) . ?
C1 C2 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.369(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(8) . ?
C49 H49 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(9) . ?
C56 C57 1.378(10) . ?
C58 H58 0.9500 . ?
C58 C57 1.386(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(9) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.386(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.369(11) . ?
C35 H35 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.381(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(9) . ?
C57 H57 0.9500 . ?
C42 H42 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.365(10) . ?
C3 H3 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.375(11) . ?
C63 H63 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.513(9) . ?
C13 C20 1.523(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 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 112.81(5) . . ?
N2 Cu1 P1 112.53(12) . . ?
N2 Cu1 P2 112.92(12) . . ?
N2 Cu1 N1 79.93(17) . . ?
N1 Cu1 P1 116.50(12) . . ?
N1 Cu1 P2 117.95(12) . . ?
C38 P1 Cu1 114.06(16) . . ?
C38 P1 C26 103.9(2) . . ?
C38 P1 C32 104.7(2) . . ?
C26 P1 Cu1 118.89(16) . . ?
C32 P1 Cu1 112.74(15) . . ?
C32 P1 C26 100.8(2) . . ?
C47 P2 Cu1 116.01(16) . . ?
C47 P2 C53 103.0(2) . . ?
C59 P2 Cu1 115.25(17) . . ?
C59 P2 C47 103.1(2) . . ?
C59 P2 C53 102.1(2) . . ?
C53 P2 Cu1 115.39(18) . . ?
F1 P3 F4 179.5(2) . . ?
F6 P3 F1 90.7(2) . . ?
F6 P3 F4 89.4(2) . . ?
F6 P3 F2 89.5(3) . . ?
F3 P3 F1 89.4(2) . . ?
F3 P3 F4 90.5(2) . . ?
F3 P3 F6 177.4(3) . . ?
F3 P3 F2 87.9(3) . . ?
F2 P3 F1 90.7(2) . . ?
F2 P3 F4 88.9(2) . . ?
F5 P3 F1 90.2(2) . . ?
F5 P3 F4 90.3(2) . . ?
F5 P3 F6 90.9(3) . . ?
F5 P3 F3 91.8(3) . . ?
F5 P3 F2 179.1(3) . . ?
C46 O1 C39 114.9(4) . . ?
C10 N2 Cu1 126.8(4) . . ?
C10 N2 C6 118.2(5) . . ?
C6 N2 Cu1 115.0(3) . . ?
C5 N1 Cu1 113.5(3) . . ?
C5 N1 C1 119.2(5) . . ?
C1 N1 Cu1 127.3(4) . . ?
C39 C38 P1 118.0(4) . . ?
C39 C38 C43 116.3(4) . . ?
C43 C38 P1 125.4(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C39 C40 C41 116.5(5) . . ?
C39 C40 C44 119.0(4) . . ?
C41 C40 C44 124.4(5) . . ?
C38 C39 O1 115.4(4) . . ?
C40 C39 O1 119.4(5) . . ?
C40 C39 C38 125.2(4) . . ?
C27 C26 P1 120.0(4) . . ?
C27 C26 C31 118.5(5) . . ?
C31 C26 P1 121.5(4) . . ?
C33 C32 P1 123.9(4) . . ?
C37 C32 P1 117.4(4) . . ?
C37 C32 C33 118.6(5) . . ?
C46 C47 P2 116.7(4) . . ?
C48 C47 P2 125.9(4) . . ?
C48 C47 C46 117.2(5) . . ?
C46 C45 C44 118.4(5) . . ?
C46 C45 C50 116.7(5) . . ?
C50 C45 C44 124.9(5) . . ?
C60 C59 P2 123.0(4) . . ?
C64 C59 P2 118.6(4) . . ?
C64 C59 C60 118.4(5) . . ?
N1 C5 C6 116.1(4) . . ?
N1 C5 C4 121.8(5) . . ?
C4 C5 C6 122.1(5) . . ?
O1 C46 C47 115.1(4) . . ?
C45 C46 O1 120.4(4) . . ?
C45 C46 C47 124.4(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(5) . . ?
C9 C10 H10 118.4 . . ?
C54 C53 P2 122.9(4) . . ?
C54 C53 C58 118.9(5) . . ?
C58 C53 P2 118.2(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.1(5) . . ?
C42 C43 H43 119.9 . . ?
C40 C44 C45 107.0(4) . . ?
C40 C44 C52 107.2(5) . . ?
C52 C44 C45 108.2(5) . . ?
C51 C44 C40 112.3(5) . . ?
C51 C44 C45 111.6(5) . . ?
C51 C44 C52 110.3(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
N2 C6 C5 115.4(5) . . ?
N2 C6 C7 120.8(5) . . ?
C7 C6 C5 123.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N1 C1 C11 117.7(5) . . ?
N1 C1 C2 120.3(6) . . ?
C2 C1 C11 121.9(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C10 C9 H9 121.0 . . ?
C10 C9 C8 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
C32 C37 H37 119.2 . . ?
C32 C37 C36 121.5(6) . . ?
C36 C37 H37 119.2 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C55 119.9(5) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.3(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(6) . . ?
C61 C60 H60 119.9 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 H36 120.3 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(6) . . ?
C62 C61 H61 119.6 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C59 C64 H64 119.7 . . ?
C59 C64 C63 120.7(6) . . ?
C63 C64 H64 119.7 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C11 H11A 108.8 . . ?
C1 C11 H11B 108.8 . . ?
C1 C11 C12 113.6(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C56 C57 C58 120.0(6) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.9(6) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.9(6) . . ?
C63 C62 H62 120.6 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.5 . . ?
C12 C13 H13A 107.5 . . ?
C12 C13 H13B 107.5 . . ?
C12 C13 H13C 110.5 . . ?
C12 C13 H13D 110.5 . . ?
C12 C13 C14 119.2(8) . . ?
C12 C13 C20 106.1(12) . . ?
H13A C13 H13B 107.0 . . ?
H13C C13 H13D 108.7 . . ?
C14 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
C20 C13 H13C 110.5 . . ?
C20 C13 H13D 110.5 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 118.5(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C13 136.0(17) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 C13 102.9(17) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?

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 C38 C39 -47.5(4) . . . . ?
Cu1 P1 C38 C43 125.6(4) . . . . ?
Cu1 P1 C26 C27 -9.4(5) . . . . ?
Cu1 P1 C26 C31 170.0(3) . . . . ?
Cu1 P1 C32 C33 104.8(4) . . . . ?
Cu1 P1 C32 C37 -70.9(4) . . . . ?
Cu1 P2 C47 C46 46.6(4) . . . . ?
Cu1 P2 C47 C48 -128.7(5) . . . . ?
Cu1 P2 C59 C60 -124.7(4) . . . . ?
Cu1 P2 C59 C64 54.5(5) . . . . ?
Cu1 P2 C53 C54 -151.1(4) . . . . ?
Cu1 P2 C53 C58 27.5(5) . . . . ?
Cu1 N2 C10 C9 179.9(4) . . . . ?
Cu1 N2 C6 C5 1.1(5) . . . . ?
Cu1 N2 C6 C7 -178.9(4) . . . . ?
Cu1 N1 C5 C6 -0.4(5) . . . . ?
Cu1 N1 C5 C4 178.8(4) . . . . ?
Cu1 N1 C1 C11 4.2(7) . . . . ?
Cu1 N1 C1 C2 -177.4(4) . . . . ?
P1 C38 C39 O1 -5.8(6) . . . . ?
P1 C38 C39 C40 175.0(4) . . . . ?
P1 C38 C43 C42 -174.4(4) . . . . ?
P1 C26 C31 C30 178.8(4) . . . . ?
P1 C32 C33 C34 -175.4(4) . . . . ?
P1 C32 C37 C36 177.2(5) . . . . ?
P2 C47 C46 O1 5.7(6) . . . . ?
P2 C47 C46 C45 -174.1(4) . . . . ?
P2 C47 C48 C49 173.1(5) . . . . ?
P2 C59 C60 C61 -179.7(4) . . . . ?
P2 C59 C64 C63 178.8(6) . . . . ?
P2 C53 C54 C55 178.3(5) . . . . ?
P2 C53 C58 C57 -178.8(5) . . . . ?
N2 C10 C9 C8 -1.0(9) . . . . ?
N1 C5 C6 N2 -0.4(6) . . . . ?
N1 C5 C6 C7 179.6(5) . . . . ?
N1 C5 C4 C3 -0.5(9) . . . . ?
N1 C1 C11 C12 128.2(6) . . . . ?
N1 C1 C2 C3 -2.2(9) . . . . ?
C38 P1 C26 C27 118.7(4) . . . . ?
C38 P1 C26 C31 -61.9(4) . . . . ?
C38 P1 C32 C33 -19.8(5) . . . . ?
C38 P1 C32 C37 164.6(4) . . . . ?
C38 C43 C42 C41 0.6(9) . . . . ?
C27 C26 C31 C30 -1.7(7) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
C40 C41 C42 C43 -0.1(9) . . . . ?
C39 O1 C46 C47 -143.8(4) . . . . ?
C39 O1 C46 C45 36.1(7) . . . . ?
C39 C38 C43 C42 -1.2(8) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C39 C40 C44 C45 35.3(6) . . . . ?
C39 C40 C44 C52 -80.5(6) . . . . ?
C39 C40 C44 C51 158.1(5) . . . . ?
C26 P1 C38 C39 -178.5(4) . . . . ?
C26 P1 C38 C43 -5.4(5) . . . . ?
C26 P1 C32 C33 -127.4(4) . . . . ?
C26 P1 C32 C37 56.9(4) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C26 C31 C30 C29 1.6(8) . . . . ?
C32 P1 C38 C39 76.2(4) . . . . ?
C32 P1 C38 C43 -110.8(5) . . . . ?
C32 P1 C26 C27 -133.1(4) . . . . ?
C32 P1 C26 C31 46.3(4) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C32 C37 C36 C35 -2.5(9) . . . . ?
C47 P2 C59 C60 2.7(5) . . . . ?
C47 P2 C59 C64 -178.0(5) . . . . ?
C47 P2 C53 C54 81.5(5) . . . . ?
C47 P2 C53 C58 -100.0(5) . . . . ?
C47 C48 C49 C50 1.0(10) . . . . ?
C45 C50 C49 C48 0.8(10) . . . . ?
C59 P2 C47 C46 -80.4(4) . . . . ?
C59 P2 C47 C48 104.4(5) . . . . ?
C59 P2 C53 C54 -25.3(5) . . . . ?
C59 P2 C53 C58 153.3(4) . . . . ?
C59 C60 C61 C62 -0.1(9) . . . . ?
C59 C64 C63 C62 2.0(11) . . . . ?
C5 N1 C1 C11 -176.9(5) . . . . ?
C5 N1 C1 C2 1.5(8) . . . . ?
C5 C4 C3 C2 -0.2(10) . . . . ?
C46 O1 C39 C38 145.5(4) . . . . ?
C46 O1 C39 C40 -35.3(6) . . . . ?
C46 C47 C48 C49 -2.1(8) . . . . ?
C46 C45 C44 C40 -34.7(7) . . . . ?
C46 C45 C44 C52 80.5(6) . . . . ?
C46 C45 C44 C51 -157.9(6) . . . . ?
C46 C45 C50 C49 -1.3(9) . . . . ?
C28 C27 C26 P1 180.0(4) . . . . ?
C28 C27 C26 C31 0.6(7) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C10 N2 C6 C5 179.9(4) . . . . ?
C10 N2 C6 C7 -0.2(7) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C53 P2 C47 C46 173.6(4) . . . . ?
C53 P2 C47 C48 -1.6(6) . . . . ?
C53 P2 C59 C60 109.4(5) . . . . ?
C53 P2 C59 C64 -71.3(5) . . . . ?
C53 C54 C55 C56 0.6(9) . . . . ?
C53 C58 C57 C56 0.2(10) . . . . ?
C41 C40 C39 O1 -180.0(5) . . . . ?
C41 C40 C39 C38 -0.8(8) . . . . ?
C41 C40 C44 C45 -147.2(5) . . . . ?
C41 C40 C44 C52 97.0(6) . . . . ?
C41 C40 C44 C51 -24.3(8) . . . . ?
C43 C38 C39 O1 -179.5(4) . . . . ?
C43 C38 C39 C40 1.3(8) . . . . ?
C44 C40 C39 O1 -2.2(7) . . . . ?
C44 C40 C39 C38 176.9(5) . . . . ?
C44 C40 C41 C42 -177.4(5) . . . . ?
C44 C45 C46 O1 1.0(8) . . . . ?
C44 C45 C46 C47 -179.1(5) . . . . ?
C44 C45 C50 C49 177.9(6) . . . . ?
C48 C47 C46 O1 -178.6(5) . . . . ?
C48 C47 C46 C45 1.5(8) . . . . ?
C6 N2 C10 C9 1.3(8) . . . . ?
C6 C5 C4 C3 178.7(5) . . . . ?
C6 C7 C8 C9 1.5(9) . . . . ?
C33 C32 C37 C36 1.3(8) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C1 N1 C5 C6 -179.5(4) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 C11 C12 C13 -50.9(8) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C4 C5 C6 N2 -179.7(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C37 C32 C33 C34 0.2(8) . . . . ?
C37 C36 C35 C34 2.1(9) . . . . ?
C50 C45 C46 O1 -179.7(5) . . . . ?
C50 C45 C46 C47 0.1(8) . . . . ?
C50 C45 C44 C40 146.1(6) . . . . ?
C50 C45 C44 C52 -98.7(7) . . . . ?
C50 C45 C44 C51 22.9(8) . . . . ?
C54 C53 C58 C57 -0.1(9) . . . . ?
C58 C53 C54 C55 -0.2(8) . . . . ?
C60 C59 C64 C63 -1.9(9) . . . . ?
C60 C61 C62 C63 0.0(10) . . . . ?
C8 C7 C6 N2 -1.2(8) . . . . ?
C8 C7 C6 C5 178.8(5) . . . . ?
C55 C56 C57 C58 0.2(10) . . . . ?
C61 C62 C63 C64 -1.0(11) . . . . ?
C64 C59 C60 C61 1.0(8) . . . . ?
C11 C1 C2 C3 176.2(6) . . . . ?
C11 C12 C13 C14 176.7(8) . . . . ?
C11 C12 C13 C20 179.6(9) . . . . ?
C57 C56 C55 C54 -0.6(10) . . . . ?
C2 C1 C11 C12 -50.2(8) . . . . ?
C12 C13 C14 C15 -32.0(13) . . . . ?
C12 C13 C14 C19 153.6(7) . . . . ?
C12 C13 C20 C21 4.2(19) . . . . ?
C12 C13 C20 C25 171.5(8) . . . . ?
C13 C14 C15 C16 -174.3(12) . . . . ?
C13 C14 C19 C18 174.4(11) . . . . ?
C13 C20 C21 C22 165.6(19) . . . . ?
C13 C20 C25 C24 -169.8(14) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?

_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 0.000 0.000 0.000 240.5 69.6 '1.6 C4H10O1'
2 -0.058 0.440 0.750 8.0 0.0 ?
3 0.058 0.560 0.250 8.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2022-02-09
_olex2_date_sample_submission    2022-01-20
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM149_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.014
_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 96.2
_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 111.3
_STOE_evaluation_LANA_max_2theta_desired 111.3
_STOE_evaluation_LANA_mean_redundancy 3.1
_STOE_evaluation_LANA_number_refls_after_OR 31603
_STOE_evaluation_LANA_number_refls_outliers 8896
_STOE_evaluation_LANA_number_refls_total 40499
_STOE_evaluation_LANA_number_refls_unique 10059
_STOE_evaluation_LANA_number_refls_written 31603
_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          11.4   23.2   35.0   46.8   58.6   70.4   82.2   94.0  105.8
#----------------------------------------------------------------------------
<Resolution>    5.88   3.20   2.20   1.65   1.37   1.16   1.02   0.92   0.85
N(total)         217    647   1388   4162   7476   7156   7589   7315   4549
<Redundancy>     2.5    2.1    2.2    3.5    4.6    3.5    3.3    2.9    2.2
Complet. [%%]   100.0   99.1   99.8   99.5  100.0   99.7   99.3   98.6   83.9
<I/sigma>      213.8  126.7   62.6   31.8   18.1   10.8    6.3    3.9    3.0
R(int)         0.047  0.035  0.042  0.029  0.037  0.045  0.070  0.102  0.136
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     MEM149_150K
_STOE_measurement_max_exposure_per_frame '12.0 s'
_STOE_measurement_mean_exposure_per_frame '10.1 s'
_STOE_measurement_min_exposure_per_frame '3.0 s'
_STOE_measurement_total_exposure_time '19.3 h'
_STOE_measurement_total_frame_number 6888
_STOE_measurement_total_run_number 44
_STOE_measurement_tube_power     '250 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_mem157_150k
_database_code_depnum_ccdc_archive 'CCDC 2324349'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 Cu N2 O P2, F6 P, 1.5[C4H10O1]'
_chemical_formula_sum            'C63 H69 Cu F6 N2 O2.50 P3'
_chemical_formula_weight         1164.65
_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'
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                   11.1185(2)
_cell_length_b                   15.4476(3)
_cell_length_c                   18.7346(4)
_cell_angle_alpha                111.777(2)
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                110.6690(10)
_cell_volume                     2743.64(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    83428
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.90
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.1887
_exptl_absorpt_correction_T_min  0.1040
_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    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 30 0.1818
30 24 -29 0.0191
-30 19 4 0.0327
5 -10 7 0.0431
-15 -6 5 0.0623
1 0 -10 0.1819
15 0 -2 0.0506
-12 30 -17 0.0416
-9 -15 14 0.0231

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          0.260
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.336
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
 3694 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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                9265
_reflns_number_total             10717
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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         1.213
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0070(4)
_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   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1261
_refine_ls_restrained_S_all      0.913
_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)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          
;
solvent mask had to be used to treat the solvent region.
all of the formulae and numbers have already been modified
;
_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. Restrained distances
 F1-F6 \\sim F1-F8 \\sim F1-F10 \\sim F1-F5 \\sim F4-F6 \\sim F4-F8 \\sim
F4-F10 \\sim F4-F5 \\sim F6-F8 \\sim F6-
 F5 \\sim F8-F10 \\sim F10-F5
 with sigma of 0.04
 P3-F1 \\sim P3-F4 \\sim P3-F6 \\sim P3-F8 \\sim P3-F10 \\sim P3-F5
 with sigma of 0.02
 F2-F9 \\sim F2-F3 \\sim F9-F7 \\sim F7-F3
 with sigma of 0.04
 P3-F2 \\sim P3-F9 \\sim P3-F1 \\sim P3-F7 \\sim P3-F4 \\sim P3-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) = Uanis(F10) = Uanis(F5) = Uanis(F8)
Uanis(F3) = Uanis(F2) = Uanis(F9) = Uanis(F7)
4. Others
 Fixed Sof: F6(0.7) F8(0.7) F10(0.7) F5(0.7) F3(0.3) F7(0.3) F2(0.3) F9(0.3)
5.a Ternary CH refined with riding coordinates:
 C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C18(H18A,H18B), C17(H17A,
 H17B), C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C49(H49), C47(H47), C51(H51), C48(H48), C30(H30), C28(H28),
 C36(H36), C53(H53), C3(H3), C37(H37), C10(H10), C35(H35), C29(H29), C7(H7),
 C55(H55), C4(H4), C41(H41), C2(H2), C57(H57), C20(H20), C24(H24), C9(H9),
 C54(H54), C42(H42), C56(H56), C21(H21), C22(H22), C23(H23), C8(H8), C45(H45),
 C43(H43), C44(H44)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 0.69792(8) 0.67008(6) 0.32998(5) 0.0574(3) Uani 1 1 d . . . . .
P2 P 0.54153(15) 0.69128(11) 0.40083(9) 0.0575(4) Uani 1 1 d . . . . .
P1 P 0.62867(15) 0.61160(12) 0.19891(9) 0.0591(4) Uani 1 1 d . . . . .
P3 P 0.83948(17) 1.15416(14) 0.35262(11) 0.0713(5) Uani 1 1 d D . . . .
O1 O 0.3973(4) 0.5289(3) 0.2541(2) 0.0583(9) Uani 1 1 d . . . . .
F1 F 0.9742(4) 1.2082(4) 0.4121(3) 0.0978(14) Uani 1 1 d D . . . .
F4 F 0.7059(4) 1.0980(4) 0.2918(3) 0.0972(13) Uani 1 1 d D . . . .
N1 N 0.8190(5) 0.6103(4) 0.3650(3) 0.0589(11) Uani 1 1 d . . . . .
N2 N 0.8716(5) 0.7959(4) 0.3715(3) 0.0648(12) Uani 1 1 d . . . . .
C52 C 0.4614(6) 0.7628(4) 0.3740(3) 0.0599(13) Uani 1 1 d . . . . .
C46 C 0.5922(5) 0.7614(4) 0.5063(4) 0.0578(13) Uani 1 1 d . . . . .
C27 C 0.3071(6) 0.3547(4) 0.1615(3) 0.0597(13) Uani 1 1 d . . . . .
C5 C 0.9456(6) 0.6785(5) 0.3935(4) 0.0621(14) Uani 1 1 d . . . . .
C33 C 0.3517(6) 0.5005(4) 0.3132(3) 0.0565(13) Uani 1 1 d . . . . .
C50 C 0.7554(6) 0.8302(5) 0.6229(3) 0.0624(14) Uani 1 1 d . . . . .
H50 H 0.836782 0.839818 0.646552 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2573(6) 0.4044(4) 0.2948(4) 0.0599(13) Uani 1 1 d . . . . .
C49 C 0.6764(6) 0.8693(5) 0.6679(4) 0.0643(14) Uani 1 1 d . . . . .
H49 H 0.704585 0.905285 0.721816 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5134(6) 0.8019(4) 0.5529(4) 0.0615(14) Uani 1 1 d . . . . .
H47 H 0.431907 0.792815 0.529718 0.074 Uiso 1 1 calc R U . . .
C51 C 0.7139(6) 0.7766(4) 0.5426(4) 0.0607(13) Uani 1 1 d . . . . .
H51 H 0.767769 0.750346 0.512691 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4094(6) 0.5745(4) 0.3896(3) 0.0604(13) Uani 1 1 d . . . . .
C48 C 0.5552(6) 0.8552(5) 0.6330(4) 0.0634(14) Uani 1 1 d . . . . .
H48 H 0.501928 0.881581 0.663402 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5067(6) 0.4823(5) 0.1501(4) 0.0616(14) Uani 1 1 d . . . . .
C26 C 0.4032(6) 0.4523(4) 0.1873(3) 0.0587(13) Uani 1 1 d . . . . .
C30 C 0.5115(6) 0.4085(5) 0.0804(4) 0.0650(14) Uani 1 1 d . . . . .
H30 H 0.578814 0.424562 0.053522 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7561(6) 0.6097(5) 0.1405(4) 0.0636(14) Uani 1 1 d . . . . .
C28 C 0.3164(6) 0.2847(5) 0.0918(4) 0.0672(15) Uani 1 1 d . . . . .
H28 H 0.254404 0.218332 0.071500 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2003(6) 0.3341(5) 0.2088(4) 0.0684(16) Uani 1 1 d . . . . .
C6 C 0.9740(6) 0.7812(5) 0.3975(4) 0.0621(14) Uani 1 1 d . . . . .
C36 C 0.2706(6) 0.4523(5) 0.4333(4) 0.0655(15) Uani 1 1 d . . . . .
H36 H 0.242619 0.435255 0.474212 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6414(6) 0.4509(4) 0.3333(4) 0.0625(14) Uani 1 1 d . . . . .
H11A H 0.607128 0.470352 0.296019 0.075 Uiso 1 1 calc R U . . .
H11B H 0.599669 0.467703 0.378156 0.075 Uiso 1 1 calc R U . . .
C53 C 0.5361(6) 0.8657(5) 0.3950(4) 0.0691(16) Uani 1 1 d . . . . .
H53 H 0.620452 0.895432 0.424423 0.083 Uiso 1 1 calc R U . . .
C1 C 0.7826(6) 0.5157(5) 0.3600(4) 0.0629(14) Uani 1 1 d . . . . .
C3 C 1.0025(7) 0.5526(5) 0.4108(4) 0.0755(17) Uani 1 1 d . . . . .
H3 H 1.065139 0.532495 0.425849 0.091 Uiso 1 1 calc R U . . .
F6 F 0.9023(7) 1.0848(6) 0.2939(4) 0.1059(11) Uani 0.7 1 d D . P A 1
C37 C 0.2164(6) 0.3818(5) 0.3570(4) 0.0664(15) Uani 1 1 d . . . . .
H37 H 0.152045 0.318589 0.347485 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8923(6) 0.8895(5) 0.3751(4) 0.0682(15) Uani 1 1 d . . . . .
H10 H 0.821107 0.900431 0.358808 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3649(6) 0.5473(4) 0.4502(4) 0.0622(14) Uani 1 1 d . . . . .
H35 H 0.399200 0.593377 0.502094 0.075 Uiso 1 1 calc R U . . .
C40 C 0.5501(6) 0.6830(5) 0.1692(4) 0.0650(14) Uani 1 1 d . . . . .
C29 C 0.4153(6) 0.3110(5) 0.0517(4) 0.0692(15) Uani 1 1 d . . . . .
H29 H 0.417261 0.262454 0.004557 0.083 Uiso 1 1 calc R U . . .
C7 C 1.0975(6) 0.8600(5) 0.4268(4) 0.0714(16) Uani 1 1 d . . . . .
H7 H 1.167142 0.849415 0.445786 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3614(7) 0.8806(5) 0.3282(4) 0.0730(17) Uani 1 1 d . . . . .
H55 H 0.327547 0.919619 0.313058 0.088 Uiso 1 1 calc R U . . .
C4 C 1.0393(7) 0.6498(5) 0.4161(4) 0.0732(17) Uani 1 1 d . . . . .
H4 H 1.126204 0.695537 0.434712 0.088 Uiso 1 1 calc R U . . .
C41 C 0.4273(7) 0.6387(6) 0.1225(4) 0.0741(17) Uani 1 1 d . . . . .
H41 H 0.379855 0.569103 0.104493 0.089 Uiso 1 1 calc R U . . .
C2 C 0.8753(7) 0.4851(5) 0.3836(4) 0.0711(16) Uani 1 1 d . . . . .
H2 H 0.850675 0.419675 0.380851 0.085 Uiso 1 1 calc R U . . .
C57 C 0.3370(6) 0.7201(5) 0.3296(4) 0.0661(15) Uani 1 1 d . . . . .
H57 H 0.285715 0.651622 0.314827 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7508(7) 0.6200(6) 0.0701(4) 0.0720(17) Uani 1 1 d . . . . .
H20 H 0.679567 0.629257 0.051616 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5962(7) 0.3351(5) 0.2954(4) 0.0705(16) Uani 1 1 d . . . . .
H12A H 0.650402 0.316242 0.323568 0.085 Uiso 1 1 calc R U . . .
H12B H 0.506880 0.304987 0.301875 0.085 Uiso 1 1 calc R U . . .
F8 F 0.8876(7) 1.2294(6) 0.3105(4) 0.1059(11) Uani 0.7 1 d D . P A 1
F10 F 0.7809(7) 1.2263(6) 0.4079(4) 0.1059(11) Uani 0.7 1 d D . P A 1
C24 C 0.8645(6) 0.5970(5) 0.1670(4) 0.0719(16) Uani 1 1 d . . . . .
H24 H 0.871358 0.590619 0.214239 0.086 Uiso 1 1 calc R U . . .
C9 C 1.0116(7) 0.9681(5) 0.4013(4) 0.0739(17) Uani 1 1 d . . . . .
H9 H 1.021997 1.030650 0.401500 0.089 Uiso 1 1 calc R U . . .
C54 C 0.4861(7) 0.9240(6) 0.3726(5) 0.0780(19) Uani 1 1 d . . . . .
H54 H 0.536628 0.992565 0.387311 0.094 Uiso 1 1 calc R U . . .
C42 C 0.3742(8) 0.6972(7) 0.1025(5) 0.087(2) Uani 1 1 d . . . . .
H42 H 0.291200 0.666544 0.071235 0.104 Uiso 1 1 calc R U . . .
C56 C 0.2882(7) 0.7798(5) 0.3070(4) 0.0712(16) Uani 1 1 d . . . . .
H56 H 0.204424 0.750440 0.276906 0.085 Uiso 1 1 calc R U . . .
F5 F 0.7926(7) 1.0778(6) 0.3916(5) 0.1059(11) Uani 0.7 1 d D . P A 1
C21 C 0.8477(7) 0.6170(6) 0.0270(4) 0.082(2) Uani 1 1 d . . . . .
H21 H 0.841326 0.623250 -0.020372 0.098 Uiso 1 1 calc R U . . .
C22 C 0.9544(7) 0.6046(6) 0.0544(4) 0.083(2) Uani 1 1 d . . . . .
H22 H 1.021196 0.603624 0.025983 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6010(7) 0.2897(5) 0.2091(4) 0.0730(17) Uani 1 1 d . . . . .
H13 H 0.544470 0.308561 0.181707 0.088 Uiso 1 1 calc R U . . .
C23 C 0.9620(7) 0.5937(6) 0.1237(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 1.033305 0.584008 0.141660 0.102 Uiso 1 1 calc R U . . .
C8 C 1.1168(7) 0.9529(5) 0.4277(4) 0.0779(18) Uani 1 1 d . . . . .
H8 H 1.199713 1.005133 0.445852 0.094 Uiso 1 1 calc R U . . .
C45 C 0.6166(9) 0.7855(6) 0.1950(4) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.699300 0.816949 0.226696 0.103 Uiso 1 1 calc R U . . .
C43 C 0.4423(10) 0.7995(7) 0.1280(5) 0.091(2) Uani 1 1 d . . . . .
H43 H 0.406875 0.838295 0.113687 0.110 Uiso 1 1 calc R U . . .
C38 C 0.0918(7) 0.3616(8) 0.1819(5) 0.100(3) Uani 1 1 d . . . . .
H38A H 0.054300 0.318369 0.127657 0.150 Uiso 1 1 calc R U . . .
H38B H 0.128462 0.431102 0.188504 0.150 Uiso 1 1 calc R U . . .
H38C H 0.025012 0.352664 0.212691 0.150 Uiso 1 1 calc R U . . .
C39 C 0.1458(9) 0.2222(6) 0.1966(5) 0.104(3) Uani 1 1 d . . . . .
H39A H 0.076639 0.210044 0.225369 0.157 Uiso 1 1 calc R U . . .
H39B H 0.214577 0.207098 0.214833 0.157 Uiso 1 1 calc R U . . .
H39C H 0.112336 0.179554 0.141850 0.157 Uiso 1 1 calc R U . . .
C14 C 0.5436(10) 0.1748(6) 0.1772(5) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.592322 0.153909 0.206825 0.118 Uiso 1 1 calc R U . . .
H14B H 0.453599 0.151462 0.184438 0.118 Uiso 1 1 calc R U . . .
C44 C 0.5621(11) 0.8435(7) 0.1744(5) 0.102(3) Uani 1 1 d . . . . .
H44 H 0.608604 0.913258 0.192739 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7374(7) 0.3286(7) 0.1898(4) 0.086(2) Uani 1 1 d . . . . .
H18A H 0.767874 0.401191 0.204922 0.103 Uiso 1 1 calc R U . . .
H18B H 0.798011 0.316919 0.220004 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7369(9) 0.2769(9) 0.1038(5) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.825802 0.300451 0.094870 0.127 Uiso 1 1 calc R U . . .
H17B H 0.685141 0.295851 0.074209 0.127 Uiso 1 1 calc R U . . .
C15 C 0.5466(13) 0.1249(8) 0.0916(6) 0.126(4) Uani 1 1 d . . . . .
H15A H 0.514916 0.052101 0.075517 0.152 Uiso 1 1 calc R U . . .
H15B H 0.488033 0.137902 0.061085 0.152 Uiso 1 1 calc R U . . .
C16 C 0.6819(13) 0.1628(10) 0.0744(6) 0.131(4) Uani 1 1 d . . . . .
H16A H 0.678314 0.132718 0.018352 0.157 Uiso 1 1 calc R U . . .
H16B H 0.738560 0.142813 0.099628 0.157 Uiso 1 1 calc R U . . .
F3 F 0.8191(16) 1.0413(9) 0.3403(10) 0.103(2) Uani 0.3 1 d D . P A 2
F7 F 0.7580(15) 1.1580(11) 0.4223(8) 0.103(2) Uani 0.3 1 d D . P A 2
F2 F 0.9186(15) 1.1463(12) 0.2840(8) 0.103(2) Uani 0.3 1 d D . P A 2
F9 F 0.8538(16) 1.2645(9) 0.3680(10) 0.103(2) Uani 0.3 1 d D . P A 2


_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 2.2669(17) . ?
Cu1 P1 2.2726(17) . ?
Cu1 N1 2.088(5) . ?
Cu1 N2 2.057(5) . ?
P2 C52 1.827(6) . ?
P2 C46 1.815(6) . ?
P2 C34 1.811(6) . ?
P1 C25 1.818(7) . ?
P1 C19 1.824(7) . ?
P1 C40 1.841(7) . ?
P3 F1 1.578(4) . ?
P3 F4 1.578(4) . ?
P3 F6 1.598(7) . ?
P3 F8 1.591(7) . ?
P3 F10 1.564(7) . ?
P3 F5 1.558(7) . ?
P3 F3 1.601(11) . ?
P3 F7 1.611(11) . ?
P3 F2 1.575(11) . ?
P3 F9 1.567(11) . ?
O1 C33 1.385(6) . ?
O1 C26 1.391(7) . ?
N1 C5 1.362(8) . ?
N1 C1 1.336(7) . ?
N2 C6 1.346(8) . ?
N2 C10 1.355(8) . ?
C52 C53 1.398(8) . ?
C52 C57 1.381(8) . ?
C46 C47 1.400(8) . ?
C46 C51 1.394(8) . ?
C27 C26 1.390(8) . ?
C27 C28 1.388(8) . ?
C27 C31 1.522(8) . ?
C5 C6 1.476(8) . ?
C5 C4 1.377(8) . ?
C33 C32 1.385(8) . ?
C33 C34 1.403(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.377(8) . ?
C50 C51 1.385(8) . ?
C32 C31 1.524(8) . ?
C32 C37 1.384(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(8) . ?
C51 H51 0.9300 . ?
C34 C35 1.401(8) . ?
C48 H48 0.9300 . ?
C25 C26 1.394(8) . ?
C25 C30 1.397(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(9) . ?
C19 C20 1.386(8) . ?
C19 C24 1.391(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(9) . ?
C31 C38 1.539(10) . ?
C31 C39 1.537(9) . ?
C6 C7 1.392(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(9) . ?
C36 C35 1.377(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C1 1.476(9) . ?
C11 C12 1.534(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(8) . ?
C1 C2 1.396(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(9) . ?
C3 C2 1.364(9) . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.360(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.381(9) . ?
C40 C45 1.367(9) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.367(9) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(10) . ?
C55 C56 1.366(9) . ?
C4 H4 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.386(10) . ?
C2 H2 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.398(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(10) . ?
C54 H54 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.366(12) . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.377(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(10) . ?
C13 H13 0.9800 . ?
C13 C14 1.517(10) . ?
C13 C18 1.533(10) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.394(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.353(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.507(12) . ?
C44 H44 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.510(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

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 113.52(6) . . ?
N1 Cu1 P2 116.93(14) . . ?
N1 Cu1 P1 116.53(14) . . ?
N2 Cu1 P2 112.89(15) . . ?
N2 Cu1 P1 112.45(15) . . ?
N2 Cu1 N1 80.2(2) . . ?
C52 P2 Cu1 112.02(19) . . ?
C46 P2 Cu1 117.83(19) . . ?
C46 P2 C52 102.3(3) . . ?
C34 P2 Cu1 114.7(2) . . ?
C34 P2 C52 105.0(3) . . ?
C34 P2 C46 103.4(3) . . ?
C25 P1 Cu1 116.55(19) . . ?
C25 P1 C19 102.3(3) . . ?
C25 P1 C40 101.9(3) . . ?
C19 P1 Cu1 115.3(2) . . ?
C19 P1 C40 103.5(3) . . ?
C40 P1 Cu1 115.3(2) . . ?
F1 P3 F4 178.6(3) . . ?
F1 P3 F6 87.7(3) . . ?
F1 P3 F8 92.2(3) . . ?
F1 P3 F3 95.7(7) . . ?
F1 P3 F7 91.8(6) . . ?
F4 P3 F6 90.9(3) . . ?
F4 P3 F8 88.1(3) . . ?
F4 P3 F3 83.3(7) . . ?
F4 P3 F7 89.1(6) . . ?
F8 P3 F6 87.4(4) . . ?
F10 P3 F1 92.3(3) . . ?
F10 P3 F4 89.1(3) . . ?
F10 P3 F6 176.8(4) . . ?
F10 P3 F8 89.4(4) . . ?
F5 P3 F1 88.4(3) . . ?
F5 P3 F4 91.3(3) . . ?
F5 P3 F6 90.9(4) . . ?
F5 P3 F8 178.2(4) . . ?
F5 P3 F10 92.3(4) . . ?
F3 P3 F7 87.8(7) . . ?
F2 P3 F1 88.4(7) . . ?
F2 P3 F4 90.7(7) . . ?
F2 P3 F3 90.1(8) . . ?
F2 P3 F7 177.9(8) . . ?
F9 P3 F1 84.9(7) . . ?
F9 P3 F4 96.2(7) . . ?
F9 P3 F3 176.7(8) . . ?
F9 P3 F7 89.0(8) . . ?
F9 P3 F2 93.2(8) . . ?
C33 O1 C26 116.1(4) . . ?
C5 N1 Cu1 112.7(4) . . ?
C1 N1 Cu1 126.1(4) . . ?
C1 N1 C5 121.2(5) . . ?
C6 N2 Cu1 114.7(4) . . ?
C6 N2 C10 118.0(6) . . ?
C10 N2 Cu1 127.2(4) . . ?
C53 C52 P2 117.0(5) . . ?
C57 C52 P2 124.2(5) . . ?
C57 C52 C53 118.6(6) . . ?
C47 C46 P2 122.3(4) . . ?
C51 C46 P2 119.4(4) . . ?
C51 C46 C47 118.3(6) . . ?
C26 C27 C31 118.9(5) . . ?
C28 C27 C26 115.2(5) . . ?
C28 C27 C31 125.8(5) . . ?
N1 C5 C6 116.5(5) . . ?
N1 C5 C4 120.1(6) . . ?
C4 C5 C6 123.5(6) . . ?
O1 C33 C32 120.1(5) . . ?
O1 C33 C34 115.1(5) . . ?
C32 C33 C34 124.7(5) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C33 C32 C31 118.4(5) . . ?
C37 C32 C33 116.8(6) . . ?
C37 C32 C31 124.7(5) . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47 119.6 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C33 C34 P2 117.6(4) . . ?
C35 C34 P2 126.2(5) . . ?
C35 C34 C33 116.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(6) . . ?
C47 C48 H48 120.0 . . ?
C26 C25 P1 117.6(5) . . ?
C26 C25 C30 116.9(6) . . ?
C30 C25 P1 125.5(5) . . ?
O1 C26 C25 115.4(5) . . ?
C27 C26 O1 119.3(5) . . ?
C27 C26 C25 125.3(6) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C20 C19 P1 123.3(5) . . ?
C20 C19 C24 117.7(6) . . ?
C24 C19 P1 119.0(5) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C31 C32 108.5(5) . . ?
C27 C31 C38 107.6(5) . . ?
C27 C31 C39 110.6(6) . . ?
C32 C31 C38 107.8(6) . . ?
C32 C31 C39 111.2(6) . . ?
C39 C31 C38 110.9(7) . . ?
N2 C6 C5 115.8(6) . . ?
N2 C6 C7 120.7(6) . . ?
C7 C6 C5 123.5(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(6) . . ?
H11A C11 H11B 106.9 . . ?
C1 C11 H11A 107.4 . . ?
C1 C11 H11B 107.4 . . ?
C1 C11 C12 119.7(5) . . ?
C12 C11 H11A 107.4 . . ?
C12 C11 H11B 107.4 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
N1 C1 C11 116.3(5) . . ?
N1 C1 C2 119.9(6) . . ?
C2 C1 C11 123.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(6) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(6) . . ?
C36 C37 H37 119.8 . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.6(6) . . ?
C9 C10 H10 118.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C41 C40 P1 123.6(5) . . ?
C45 C40 P1 118.2(5) . . ?
C45 C40 C41 118.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 H29 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C52 C57 H57 120.1 . . ?
C52 C57 C56 119.9(6) . . ?
C56 C57 H57 120.1 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.4(5) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(7) . . ?
C8 C9 H9 120.8 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(8) . . ?
C43 C42 H42 119.6 . . ?
C55 C56 C57 121.2(6) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C12 C13 H13 107.1 . . ?
C12 C13 C18 114.5(6) . . ?
C14 C13 C12 110.3(6) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C18 110.5(7) . . ?
C18 C13 H13 107.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.8(8) . . ?
C44 C45 H45 119.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.9(8) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(8) . . ?
C43 C44 H44 119.6 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C13 111.9(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C16 112.5(8) . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.3(9) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(8) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?

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 C52 C53 -69.7(5) . . . . ?
Cu1 P2 C52 C57 105.0(5) . . . . ?
Cu1 P2 C46 C47 162.7(4) . . . . ?
Cu1 P2 C46 C51 -16.9(5) . . . . ?
Cu1 P2 C34 C33 -47.7(5) . . . . ?
Cu1 P2 C34 C35 127.3(5) . . . . ?
Cu1 P1 C25 C26 43.4(5) . . . . ?
Cu1 P1 C25 C30 -132.7(5) . . . . ?
Cu1 P1 C19 C20 -151.1(5) . . . . ?
Cu1 P1 C19 C24 29.1(6) . . . . ?
Cu1 P1 C40 C41 -126.0(5) . . . . ?
Cu1 P1 C40 C45 53.7(6) . . . . ?
Cu1 N1 C5 C6 2.2(6) . . . . ?
Cu1 N1 C5 C4 -177.3(5) . . . . ?
Cu1 N1 C1 C11 -5.5(8) . . . . ?
Cu1 N1 C1 C2 178.1(4) . . . . ?
Cu1 N2 C6 C5 -1.0(7) . . . . ?
Cu1 N2 C6 C7 179.6(5) . . . . ?
Cu1 N2 C10 C9 -177.9(5) . . . . ?
P2 C52 C53 C54 175.7(5) . . . . ?
P2 C52 C57 C56 -174.9(5) . . . . ?
P2 C46 C47 C48 -179.8(5) . . . . ?
P2 C46 C51 C50 179.7(4) . . . . ?
P2 C34 C35 C36 -174.6(5) . . . . ?
P1 C25 C26 O1 6.8(7) . . . . ?
P1 C25 C26 C27 -175.0(5) . . . . ?
P1 C25 C30 C29 176.6(5) . . . . ?
P1 C19 C20 C21 -179.1(6) . . . . ?
P1 C19 C24 C23 179.0(6) . . . . ?
P1 C40 C41 C42 -180.0(5) . . . . ?
P1 C40 C45 C44 180.0(6) . . . . ?
O1 C33 C32 C31 -3.5(9) . . . . ?
O1 C33 C32 C37 -179.9(5) . . . . ?
O1 C33 C34 P2 -4.4(7) . . . . ?
O1 C33 C34 C35 -179.8(5) . . . . ?
N1 C5 C6 N2 -0.9(8) . . . . ?
N1 C5 C6 C7 178.5(6) . . . . ?
N1 C5 C4 C3 -1.2(10) . . . . ?
N1 C1 C2 C3 -0.7(10) . . . . ?
N2 C6 C7 C8 -1.5(10) . . . . ?
N2 C10 C9 C8 -1.8(11) . . . . ?
C52 P2 C46 C47 39.4(5) . . . . ?
C52 P2 C46 C51 -140.2(5) . . . . ?
C52 P2 C34 C33 75.7(5) . . . . ?
C52 P2 C34 C35 -109.3(6) . . . . ?
C52 C53 C54 C55 -0.6(11) . . . . ?
C52 C57 C56 C55 -0.3(10) . . . . ?
C46 P2 C52 C53 57.4(5) . . . . ?
C46 P2 C52 C57 -127.8(5) . . . . ?
C46 P2 C34 C33 -177.3(4) . . . . ?
C46 P2 C34 C35 -2.4(6) . . . . ?
C46 C47 C48 C49 0.2(9) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C5 N1 C1 C11 176.0(5) . . . . ?
C5 N1 C1 C2 -0.5(9) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C33 O1 C26 C27 35.9(7) . . . . ?
C33 O1 C26 C25 -145.8(5) . . . . ?
C33 C32 C31 C27 33.9(8) . . . . ?
C33 C32 C31 C38 -82.4(7) . . . . ?
C33 C32 C31 C39 155.8(6) . . . . ?
C33 C32 C37 C36 -1.2(9) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C50 C49 C48 C47 -0.1(9) . . . . ?
C32 C33 C34 P2 174.6(5) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C49 C50 C51 C46 0.0(9) . . . . ?
C47 C46 C51 C50 0.1(8) . . . . ?
C51 C46 C47 C48 -0.2(8) . . . . ?
C51 C50 C49 C48 0.0(9) . . . . ?
C34 P2 C52 C53 165.2(5) . . . . ?
C34 P2 C52 C57 -20.1(6) . . . . ?
C34 P2 C46 C47 -69.5(5) . . . . ?
C34 P2 C46 C51 110.9(5) . . . . ?
C34 C33 C32 C31 177.6(6) . . . . ?
C34 C33 C32 C37 1.2(9) . . . . ?
C25 P1 C19 C20 81.4(6) . . . . ?
C25 P1 C19 C24 -98.4(6) . . . . ?
C25 P1 C40 C41 1.2(6) . . . . ?
C25 P1 C40 C45 -179.1(6) . . . . ?
C25 C30 C29 C28 -1.8(10) . . . . ?
C26 O1 C33 C32 -33.2(7) . . . . ?
C26 O1 C33 C34 145.8(5) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C26 C27 C31 C32 -31.2(8) . . . . ?
C26 C27 C31 C38 85.2(7) . . . . ?
C26 C27 C31 C39 -153.5(6) . . . . ?
C26 C25 C30 C29 0.4(9) . . . . ?
C30 C25 C26 O1 -176.7(5) . . . . ?
C30 C25 C26 C27 1.6(9) . . . . ?
C19 P1 C25 C26 170.1(5) . . . . ?
C19 P1 C25 C30 -6.1(6) . . . . ?
C19 P1 C40 C41 107.1(6) . . . . ?
C19 P1 C40 C45 -73.2(6) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C19 C24 C23 C22 1.0(12) . . . . ?
C28 C27 C26 O1 176.2(5) . . . . ?
C28 C27 C26 C25 -1.9(9) . . . . ?
C28 C27 C31 C32 151.0(6) . . . . ?
C28 C27 C31 C38 -92.6(8) . . . . ?
C28 C27 C31 C39 28.7(9) . . . . ?
C31 C27 C26 O1 -1.8(8) . . . . ?
C31 C27 C26 C25 -180.0(6) . . . . ?
C31 C27 C28 C29 178.3(6) . . . . ?
C31 C32 C37 C36 -177.3(6) . . . . ?
C6 N2 C10 C9 2.1(10) . . . . ?
C6 C5 C4 C3 179.3(6) . . . . ?
C6 C7 C8 C9 1.8(11) . . . . ?
C11 C1 C2 C3 -176.9(6) . . . . ?
C11 C12 C13 C14 -175.3(6) . . . . ?
C11 C12 C13 C18 59.3(8) . . . . ?
C53 C52 C57 C56 -0.3(10) . . . . ?
C1 N1 C5 C6 -179.0(5) . . . . ?
C1 N1 C5 C4 1.4(9) . . . . ?
C1 C11 C12 C13 -82.1(8) . . . . ?
C37 C32 C31 C27 -150.0(6) . . . . ?
C37 C32 C31 C38 93.6(8) . . . . ?
C37 C32 C31 C39 -28.1(9) . . . . ?
C37 C36 C35 C34 -0.5(10) . . . . ?
C10 N2 C6 C5 179.0(5) . . . . ?
C10 N2 C6 C7 -0.4(9) . . . . ?
C10 C9 C8 C7 -0.2(11) . . . . ?
C35 C36 C37 C32 0.9(10) . . . . ?
C40 P1 C25 C26 -83.0(5) . . . . ?
C40 P1 C25 C30 100.8(6) . . . . ?
C40 P1 C19 C20 -24.2(6) . . . . ?
C40 P1 C19 C24 156.0(5) . . . . ?
C40 C41 C42 C43 0.3(11) . . . . ?
C40 C45 C44 C43 -0.4(13) . . . . ?
C4 C5 C6 N2 178.6(6) . . . . ?
C4 C5 C6 C7 -2.0(10) . . . . ?
C4 C3 C2 C1 1.0(11) . . . . ?
C41 C40 C45 C44 -0.3(11) . . . . ?
C41 C42 C43 C44 -1.0(12) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C57 C52 C53 C54 0.7(10) . . . . ?
C20 C19 C24 C23 -0.7(11) . . . . ?
C20 C21 C22 C23 1.1(13) . . . . ?
C12 C11 C1 N1 156.2(5) . . . . ?
C12 C11 C1 C2 -27.5(9) . . . . ?
C12 C13 C14 C15 -179.5(8) . . . . ?
C12 C13 C18 C17 177.2(7) . . . . ?
C24 C19 C20 C21 0.6(11) . . . . ?
C54 C55 C56 C57 0.4(11) . . . . ?
C42 C43 C44 C45 1.0(13) . . . . ?
C56 C55 C54 C53 0.0(11) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C13 C14 C15 C16 54.6(12) . . . . ?
C13 C18 C17 C16 -55.0(10) . . . . ?
C45 C40 C41 C42 0.3(10) . . . . ?
C14 C13 C18 C17 52.0(9) . . . . ?
C14 C15 C16 C17 -55.0(12) . . . . ?
C18 C13 C14 C15 -51.9(10) . . . . ?
C18 C17 C16 C15 55.7(11) . . . . ?

_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 0.000 0.000 0.000 406.9 104.2 '2.4 C4H10O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2022-02-09
_olex2_date_sample_submission    2022-01-20
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM157_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 0.010
_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 97.2
_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 146.7
_STOE_evaluation_LANA_max_2theta_desired 146.7
_STOE_evaluation_LANA_mean_redundancy 4.8
_STOE_evaluation_LANA_number_refls_after_OR 51972
_STOE_evaluation_LANA_number_refls_outliers 19127
_STOE_evaluation_LANA_number_refls_total 71099
_STOE_evaluation_LANA_number_refls_unique 10727
_STOE_evaluation_LANA_number_refls_written 51972
_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          12.7   28.5   44.3   60.1   75.9   91.7  107.5  123.3  139.1
#----------------------------------------------------------------------------
<Resolution>    5.60   2.95   2.03   1.50   1.25   1.08   0.95   0.88   0.83
N(total)         136   1543   3523   7482  14767  15262  10314  11695   6377
<Redundancy>     1.8    3.3    3.3    4.5    6.7    6.1    3.9    4.8    3.9
Complet. [%%]    89.0  100.0  100.0  100.0  100.0   99.8   99.1   98.4   84.3
<I/sigma>      425.9  162.8   94.1   45.3   27.8   19.0   11.7    5.0    1.8
R(int)         0.023  0.039  0.043  0.049  0.055  0.059  0.100  0.253  0.387
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     MEM157_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 '5.0 h'
_STOE_measurement_total_frame_number 3694
_STOE_measurement_total_run_number 62
_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_mem138b_150k
_database_code_depnum_ccdc_archive 'CCDC 2324368'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C53 H50 Cu F6 N2 O P3'
_chemical_formula_weight         1001.40
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.4572(3)
_cell_length_b                   24.5273(3)
_cell_length_c                   20.2217(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9650.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    101027
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.00
_cell_measurement_theta_min      3.60
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  0.4984
_exptl_absorpt_correction_T_min  0.2007
_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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 30 1 0.2354
-13 -29 30 1.3033
4 -30 -5 0.5518
12 30 1 0.7951
-10 -30 -17 0.6951
-7 30 9 1.2585

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.17
_exptl_crystal_size_rad          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.808
_diffrn_reflns_theta_min         3.604
_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 0.988
_diffrn_measurement_details      
;
 1986 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                8541
_reflns_number_total             9493
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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         1.141
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00045(5)
_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   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.085
_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)+(0.0829P)²+15.6574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1643
_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 Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C2(H2), C3(H3), C4(H4), C23(H23), C7(H7), C25(H25), C38(H38),
 C43(H43), C35(H35), C20(H20), C32(H32), C41(H41), C26(H26), C21(H21), C8(H8),
 C40(H40), C22(H22), C34(H34), C39(H39), C33(H33), C27(H27), C29(H29), C10(H10),
  C47(H47), C9(H9), C44(H44), C49(H49), C51(H51), C53(H53), C45(H45), C28(H28),
 C50(H50), C46(H46), C52(H52)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C)
;
_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 0.31466(2) 0.60880(2) 0.15310(2) 0.02799(14) Uani 1 1 d . . . . .
P1 P 0.39136(4) 0.56923(3) 0.08373(3) 0.02813(17) Uani 1 1 d . . . . .
P2 P 0.35784(4) 0.62491(3) 0.25486(3) 0.02923(18) Uani 1 1 d . . . . .
P3 P 0.44890(4) 0.84932(3) 0.04829(4) 0.0402(2) Uani 1 1 d . . . . .
O1 O 0.41718(10) 0.51820(8) 0.21056(9) 0.0317(4) Uani 1 1 d . . . . .
F1 F 0.46999(12) 0.90945(8) 0.02549(12) 0.0595(6) Uani 1 1 d . . . . .
F4 F 0.42844(13) 0.78921(9) 0.07064(12) 0.0658(6) Uani 1 1 d . . . . .
N1 N 0.21747(11) 0.57294(9) 0.13714(11) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.26301(12) 0.67319(10) 0.10953(12) 0.0331(5) Uani 1 1 d . . . . .
F6 F 0.52699(12) 0.83649(11) 0.06375(16) 0.0801(8) Uani 1 1 d . . . . .
F3 F 0.4605(2) 0.82930(11) -0.02531(13) 0.0943(10) Uani 1 1 d . . . . .
F2 F 0.4397(2) 0.87028(11) 0.12079(13) 0.0920(10) Uani 1 1 d . . . . .
F5 F 0.37219(13) 0.86311(14) 0.0310(2) 0.1025(12) Uani 1 1 d . . . . .
C5 C 0.17634(14) 0.60424(11) 0.09851(13) 0.0290(6) Uani 1 1 d . . . . .
C18 C 0.36224(15) 0.50201(11) 0.05774(13) 0.0297(6) Uani 1 1 d . . . . .
C6 C 0.20017(14) 0.66084(11) 0.08602(13) 0.0286(5) Uani 1 1 d . . . . .
C48 C 0.43659(15) 0.66614(12) 0.25768(14) 0.0337(6) Uani 1 1 d . . . . .
C1 C 0.19773(15) 0.52146(12) 0.15157(13) 0.0302(6) Uani 1 1 d . . . . .
C30 C 0.47567(15) 0.55830(12) 0.12090(14) 0.0323(6) Uani 1 1 d . . . . .
C19 C 0.39594(15) 0.45394(12) 0.07460(14) 0.0335(6) Uani 1 1 d . . . . .
H19 H 0.437446 0.455394 0.097347 0.040 Uiso 1 1 calc R U . . .
C37 C 0.37993(15) 0.56650(12) 0.30757(14) 0.0338(6) Uani 1 1 d . . . . .
C36 C 0.40933(15) 0.52020(12) 0.27922(14) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.13721(15) 0.50017(12) 0.12576(15) 0.0353(6) Uani 1 1 d . . . . .
H2 H 0.124528 0.464492 0.135452 0.042 Uiso 1 1 calc R U . . .
C3 C 0.09598(15) 0.53181(13) 0.08586(15) 0.0361(6) Uani 1 1 d . . . . .
H3 H 0.055658 0.517572 0.068203 0.043 Uiso 1 1 calc R U . . .
C31 C 0.47922(15) 0.53650(12) 0.18477(14) 0.0329(6) Uani 1 1 d . . . . .
C24 C 0.41225(15) 0.60404(12) 0.00607(15) 0.0332(6) Uani 1 1 d . . . . .
C4 C 0.11500(15) 0.58475(13) 0.07233(14) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.087384 0.607000 0.046233 0.041 Uiso 1 1 calc R U . . .
C23 C 0.30020(16) 0.49871(13) 0.02337(15) 0.0354(6) Uani 1 1 d . . . . .
H23 H 0.277060 0.530493 0.011843 0.042 Uiso 1 1 calc R U . . .
C42 C 0.29959(16) 0.66447(12) 0.30667(14) 0.0351(6) Uani 1 1 d . . . . .
C7 C 0.16011(16) 0.69912(13) 0.05340(15) 0.0364(6) Uani 1 1 d . . . . .
H7 H 0.117378 0.689508 0.036420 0.044 Uiso 1 1 calc R U . . .
C25 C 0.41779(16) 0.57741(13) -0.05415(14) 0.0363(6) Uani 1 1 d . . . . .
H25 H 0.410484 0.539996 -0.056703 0.044 Uiso 1 1 calc R U . . .
C38 C 0.37104(17) 0.56655(14) 0.37599(15) 0.0407(7) Uani 1 1 d . . . . .
H38 H 0.351631 0.596747 0.396607 0.049 Uiso 1 1 calc R U . . .
C43 C 0.22950(16) 0.65998(14) 0.29401(16) 0.0394(7) Uani 1 1 d . . . . .
H43 H 0.214345 0.636521 0.260947 0.047 Uiso 1 1 calc R U . . .
C35 C 0.53708(16) 0.57478(14) 0.09153(15) 0.0391(7) Uani 1 1 d . . . . .
H35 H 0.536473 0.588971 0.048887 0.047 Uiso 1 1 calc R U . . .
C11 C 0.24445(17) 0.48980(12) 0.19659(15) 0.0369(6) Uani 1 1 d . . . . .
H11A H 0.290399 0.490200 0.177994 0.044 Uiso 1 1 calc R U . . .
H11B H 0.246437 0.508291 0.238952 0.044 Uiso 1 1 calc R U . . .
C20 C 0.36788(18) 0.40380(13) 0.05761(16) 0.0414(7) Uani 1 1 d . . . . .
H20 H 0.390365 0.371816 0.069537 0.050 Uiso 1 1 calc R U . . .
C32 C 0.54063(16) 0.53238(15) 0.21849(16) 0.0418(7) Uani 1 1 d . . . . .
H32 H 0.541754 0.518306 0.261180 0.050 Uiso 1 1 calc R U . . .
C41 C 0.42808(16) 0.47532(13) 0.31637(16) 0.0403(7) Uani 1 1 d . . . . .
H41 H 0.446513 0.444659 0.295943 0.048 Uiso 1 1 calc R U . . .
C26 C 0.43432(19) 0.60685(15) -0.11079(16) 0.0445(8) Uani 1 1 d . . . . .
H26 H 0.437608 0.588892 -0.151171 0.053 Uiso 1 1 calc R U . . .
C21 C 0.30684(19) 0.40123(14) 0.02315(17) 0.0454(8) Uani 1 1 d . . . . .
H21 H 0.288538 0.367613 0.011238 0.054 Uiso 1 1 calc R U . . .
C8 C 0.18451(17) 0.75176(14) 0.04643(18) 0.0440(8) Uani 1 1 d . . . . .
H8 H 0.158072 0.778099 0.025272 0.053 Uiso 1 1 calc R U . . .
C40 C 0.41911(17) 0.47643(15) 0.38457(17) 0.0440(8) Uani 1 1 d . . . . .
H40 H 0.432055 0.446713 0.410268 0.053 Uiso 1 1 calc R U . . .
C22 C 0.27289(17) 0.44881(14) 0.00633(16) 0.0428(7) Uani 1 1 d . . . . .
H22 H 0.231484 0.447115 -0.016562 0.051 Uiso 1 1 calc R U . . .
C34 C 0.59871(17) 0.57037(16) 0.12478(17) 0.0472(8) Uani 1 1 d . . . . .
H34 H 0.639289 0.581518 0.104579 0.057 Uiso 1 1 calc R U . . .
C39 C 0.39096(18) 0.52185(16) 0.41361(16) 0.0458(8) Uani 1 1 d . . . . .
H39 H 0.385114 0.522702 0.459245 0.055 Uiso 1 1 calc R U . . .
C33 C 0.60006(18) 0.54933(17) 0.18823(17) 0.0513(9) Uani 1 1 d . . . . .
H33 H 0.641673 0.546644 0.210626 0.062 Uiso 1 1 calc R U . . .
C27 C 0.44588(19) 0.66211(16) -0.10793(18) 0.0494(8) Uani 1 1 d . . . . .
H27 H 0.457151 0.681302 -0.146083 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4235(2) 0.66033(13) 0.00838(17) 0.0480(8) Uani 1 1 d . . . . .
H29 H 0.419377 0.678720 0.048407 0.058 Uiso 1 1 calc R U . . .
C10 C 0.28623(18) 0.72427(13) 0.10108(19) 0.0469(8) Uani 1 1 d . . . . .
H10 H 0.330098 0.732731 0.116198 0.056 Uiso 1 1 calc R U . . .
C47 C 0.3212(2) 0.69911(16) 0.35728(18) 0.0511(9) Uani 1 1 d . . . . .
H47 H 0.367741 0.702175 0.366994 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2483(2) 0.76475(15) 0.0712(2) 0.0541(9) Uani 1 1 d . . . . .
H9 H 0.265454 0.800040 0.067725 0.065 Uiso 1 1 calc R U . . .
C44 C 0.18222(19) 0.68971(17) 0.32963(19) 0.0508(9) Uani 1 1 d . . . . .
H44 H 0.135558 0.686236 0.320596 0.061 Uiso 1 1 calc R U . . .
C49 C 0.44507(19) 0.70596(17) 0.21070(19) 0.0552(10) Uani 1 1 d . . . . .
H49 H 0.414013 0.708153 0.175840 0.066 Uiso 1 1 calc R U . . .
C51 C 0.54547(18) 0.73949(16) 0.26403(19) 0.0498(8) Uani 1 1 d . . . . .
H51 H 0.581596 0.764208 0.266828 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4851(2) 0.66187(18) 0.3067(2) 0.0590(10) Uani 1 1 d . . . . .
H53 H 0.482139 0.633985 0.337757 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2043(2) 0.72485(17) 0.37901(19) 0.0562(10) Uani 1 1 d . . . . .
H45 H 0.172542 0.745555 0.402497 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4407(2) 0.68895(15) -0.0481(2) 0.0563(10) Uani 1 1 d . . . . .
H28 H 0.448696 0.726277 -0.045898 0.068 Uiso 1 1 calc R U . . .
C50 C 0.4987(2) 0.74294(18) 0.2139(2) 0.0597(10) Uani 1 1 d . . . . .
H50 H 0.502838 0.770057 0.182011 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2238(3) 0.43177(15) 0.2082(2) 0.0635(11) Uani 1 1 d . . . . .
H12A H 0.224582 0.412693 0.166148 0.076 Uiso 1 1 calc R U . . .
H12B H 0.176860 0.431236 0.224232 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2530(2) 0.41999(19) 0.3287(2) 0.0640(11) Uani 1 1 d . . . . .
H16A H 0.203396 0.420566 0.333785 0.077 Uiso 1 1 calc R U . . .
H16B H 0.269170 0.457212 0.333178 0.077 Uiso 1 1 calc R U . . .
C46 C 0.2735(2) 0.72902(18) 0.3932(2) 0.0615(10) Uani 1 1 d . . . . .
H46 H 0.288258 0.751953 0.426985 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5383(2) 0.6992(2) 0.3099(2) 0.0706(13) Uani 1 1 d . . . . .
H52 H 0.570033 0.696690 0.344147 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2700(3) 0.40000(17) 0.2582(2) 0.0688(13) Uani 1 1 d . . . . .
H13 H 0.317363 0.411355 0.249299 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2839(3) 0.3857(2) 0.3858(3) 0.0832(16) Uani 1 1 d . . . . .
H17A H 0.331868 0.379653 0.377582 0.125 Uiso 1 1 calc R U . . .
H17B H 0.260521 0.351309 0.388320 0.125 Uiso 1 1 calc R U . . .
H17C H 0.278391 0.404967 0.426772 0.125 Uiso 1 1 calc R U . . .
C14 C 0.2666(3) 0.33835(19) 0.2425(3) 0.0789(14) Uani 1 1 d . . . . .
H14A H 0.282377 0.332197 0.197578 0.095 Uiso 1 1 calc R U . . .
H14B H 0.296971 0.318765 0.272135 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1933(3) 0.3161(2) 0.2498(3) 0.0929(18) Uani 1 1 d . . . . .
H15A H 0.165160 0.329889 0.214604 0.139 Uiso 1 1 calc R U . . .
H15B H 0.174652 0.327586 0.291538 0.139 Uiso 1 1 calc R U . . .
H15C H 0.194262 0.277035 0.248013 0.139 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 2.2664(8) . ?
Cu1 P2 2.2576(8) . ?
Cu1 N1 2.110(2) . ?
Cu1 N2 2.069(2) . ?
P1 C18 1.821(3) . ?
P1 C30 1.824(3) . ?
P1 C24 1.833(3) . ?
P2 C48 1.837(3) . ?
P2 C37 1.837(3) . ?
P2 C42 1.823(3) . ?
P3 F1 1.599(2) . ?
P3 F4 1.593(2) . ?
P3 F6 1.583(3) . ?
P3 F3 1.583(3) . ?
P3 F2 1.564(3) . ?
P3 F5 1.570(3) . ?
O1 C36 1.398(3) . ?
O1 C31 1.389(4) . ?
N1 C5 1.356(4) . ?
N1 C1 1.352(4) . ?
N2 C6 1.347(4) . ?
N2 C10 1.343(4) . ?
C5 C6 1.485(4) . ?
C5 C4 1.390(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.395(4) . ?
C6 C7 1.387(4) . ?
C48 C49 1.373(5) . ?
C48 C53 1.373(4) . ?
C1 C2 1.390(4) . ?
C1 C11 1.503(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.394(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C37 C36 1.395(4) . ?
C37 C38 1.394(4) . ?
C36 C41 1.382(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C31 C32 1.379(4) . ?
C24 C25 1.386(4) . ?
C24 C29 1.399(4) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.378(4) . ?
C42 C43 1.392(4) . ?
C42 C47 1.395(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.497(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.390(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.373(5) . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.383(5) . ?
C39 H39 0.9300 . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.388(5) . ?
C9 H9 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.387(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.365(5) . ?
C51 C52 1.362(6) . ?
C53 H53 0.9300 . ?
C53 C52 1.384(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(6) . ?
C28 H28 0.9300 . ?
C50 H50 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.561(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C13 1.544(7) . ?
C16 C17 1.549(6) . ?
C46 H46 0.9300 . ?
C52 H52 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.547(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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 113.21(3) . . ?
N1 Cu1 P1 108.48(6) . . ?
N1 Cu1 P2 123.07(7) . . ?
N2 Cu1 P1 112.53(7) . . ?
N2 Cu1 P2 115.81(7) . . ?
N2 Cu1 N1 79.50(9) . . ?
C18 P1 Cu1 111.19(9) . . ?
C18 P1 C30 105.40(13) . . ?
C18 P1 C24 104.09(13) . . ?
C30 P1 Cu1 113.58(9) . . ?
C30 P1 C24 102.83(14) . . ?
C24 P1 Cu1 118.48(10) . . ?
C48 P2 Cu1 115.79(9) . . ?
C37 P2 Cu1 118.66(10) . . ?
C37 P2 C48 102.49(14) . . ?
C42 P2 Cu1 112.68(10) . . ?
C42 P2 C48 101.99(14) . . ?
C42 P2 C37 103.13(14) . . ?
F4 P3 F1 179.50(16) . . ?
F6 P3 F1 89.65(14) . . ?
F6 P3 F4 89.99(14) . . ?
F6 P3 F3 89.24(19) . . ?
F3 P3 F1 88.75(14) . . ?
F3 P3 F4 90.89(14) . . ?
F2 P3 F1 89.80(15) . . ?
F2 P3 F4 90.55(15) . . ?
F2 P3 F6 89.43(19) . . ?
F2 P3 F3 178.0(2) . . ?
F2 P3 F5 91.7(2) . . ?
F5 P3 F1 88.90(14) . . ?
F5 P3 F4 91.45(15) . . ?
F5 P3 F6 178.16(17) . . ?
F5 P3 F3 89.6(2) . . ?
C31 O1 C36 117.2(2) . . ?
C5 N1 Cu1 112.39(18) . . ?
C1 N1 Cu1 127.66(19) . . ?
C1 N1 C5 119.0(2) . . ?
C6 N2 Cu1 114.82(19) . . ?
C10 N2 Cu1 127.1(2) . . ?
C10 N2 C6 118.1(3) . . ?
N1 C5 C6 116.3(2) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 121.6(3) . . ?
C19 C18 P1 123.4(2) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 P1 117.7(2) . . ?
N2 C6 C5 115.7(2) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 122.6(3) . . ?
C49 C48 P2 118.1(2) . . ?
C49 C48 C53 118.1(3) . . ?
C53 C48 P2 123.6(3) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 C11 116.2(3) . . ?
C2 C1 C11 123.1(3) . . ?
C31 C30 P1 118.7(2) . . ?
C35 C30 P1 123.5(2) . . ?
C35 C30 C31 117.5(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C36 C37 P2 119.5(2) . . ?
C38 C37 P2 123.1(2) . . ?
C38 C37 C36 117.4(3) . . ?
C37 C36 O1 118.8(2) . . ?
C41 C36 O1 118.9(3) . . ?
C41 C36 C37 122.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
O1 C31 C30 115.3(2) . . ?
C32 C31 O1 122.9(3) . . ?
C32 C31 C30 121.8(3) . . ?
C25 C24 P1 123.4(2) . . ?
C25 C24 C29 118.8(3) . . ?
C29 C24 P1 117.8(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C43 C42 P2 117.5(2) . . ?
C43 C42 C47 118.6(3) . . ?
C47 C42 P2 124.0(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C1 C11 H11A 108.5 . . ?
C1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C1 115.1(3) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C36 C41 H41 120.3 . . ?
C36 C41 C40 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.3(3) . . ?
C9 C10 H10 118.4 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(4) . . ?
C46 C47 H47 119.8 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C52 C51 C50 118.8(3) . . ?
C48 C53 H53 120.1 . . ?
C48 C53 C52 119.8(4) . . ?
C52 C53 H53 120.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C11 C12 C13 114.9(3) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H16A C16 H16B 107.4 . . ?
C13 C16 H16A 108.4 . . ?
C13 C16 H16B 108.4 . . ?
C13 C16 C17 115.6(4) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C51 C52 C53 121.7(4) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C12 C13 H13 106.3 . . ?
C16 C13 C12 108.5(4) . . ?
C16 C13 H13 106.3 . . ?
C16 C13 C14 119.4(4) . . ?
C14 C13 C12 109.3(4) . . ?
C14 C13 H13 106.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.5(5) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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 C18 C19 -114.5(2) . . . . ?
Cu1 P1 C18 C23 60.6(2) . . . . ?
Cu1 P1 C30 C31 45.1(2) . . . . ?
Cu1 P1 C30 C35 -129.2(2) . . . . ?
Cu1 P1 C24 C25 -136.7(2) . . . . ?
Cu1 P1 C24 C29 43.7(3) . . . . ?
Cu1 P2 C48 C49 33.0(3) . . . . ?
Cu1 P2 C48 C53 -151.7(3) . . . . ?
Cu1 P2 C37 C36 38.1(3) . . . . ?
Cu1 P2 C37 C38 -144.3(2) . . . . ?
Cu1 P2 C42 C43 27.8(3) . . . . ?
Cu1 P2 C42 C47 -151.4(3) . . . . ?
Cu1 N1 C5 C6 -11.7(3) . . . . ?
Cu1 N1 C5 C4 168.8(2) . . . . ?
Cu1 N1 C1 C2 -166.3(2) . . . . ?
Cu1 N1 C1 C11 14.0(3) . . . . ?
Cu1 N2 C6 C5 3.5(3) . . . . ?
Cu1 N2 C6 C7 -177.7(2) . . . . ?
Cu1 N2 C10 C9 179.7(3) . . . . ?
P1 C18 C19 C20 174.8(2) . . . . ?
P1 C18 C23 C22 -175.5(2) . . . . ?
P1 C30 C31 O1 8.4(3) . . . . ?
P1 C30 C31 C32 -173.2(2) . . . . ?
P1 C30 C35 C34 173.5(3) . . . . ?
P1 C24 C25 C26 -179.6(3) . . . . ?
P1 C24 C29 C28 178.8(3) . . . . ?
P2 C48 C49 C50 172.2(3) . . . . ?
P2 C48 C53 C52 -171.6(4) . . . . ?
P2 C37 C36 O1 -4.0(4) . . . . ?
P2 C37 C36 C41 179.0(2) . . . . ?
P2 C37 C38 C39 -177.7(3) . . . . ?
P2 C42 C43 C44 -178.1(3) . . . . ?
P2 C42 C47 C46 178.1(3) . . . . ?
O1 C36 C41 C40 -178.6(3) . . . . ?
O1 C31 C32 C33 177.2(3) . . . . ?
N1 C5 C6 N2 5.8(4) . . . . ?
N1 C5 C6 C7 -173.0(3) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
N1 C1 C11 C12 -176.1(3) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
N2 C10 C9 C8 -2.5(6) . . . . ?
C5 N1 C1 C2 1.9(4) . . . . ?
C5 N1 C1 C11 -177.9(2) . . . . ?
C5 C6 C7 C8 176.9(3) . . . . ?
C18 P1 C30 C31 -76.9(2) . . . . ?
C18 P1 C30 C35 108.9(3) . . . . ?
C18 P1 C24 C25 -12.7(3) . . . . ?
C18 P1 C24 C29 167.8(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C18 C23 C22 C21 0.0(5) . . . . ?
C6 N2 C10 C9 1.7(5) . . . . ?
C6 C5 C4 C3 180.0(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C48 P2 C37 C36 -90.8(3) . . . . ?
C48 P2 C37 C38 86.8(3) . . . . ?
C48 P2 C42 C43 152.6(2) . . . . ?
C48 P2 C42 C47 -26.6(3) . . . . ?
C48 C49 C50 C51 1.4(7) . . . . ?
C48 C53 C52 C51 -2.2(8) . . . . ?
C1 N1 C5 C6 178.5(2) . . . . ?
C1 N1 C5 C4 -1.1(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C11 C12 C13 -176.6(4) . . . . ?
C30 P1 C18 C19 9.0(3) . . . . ?
C30 P1 C18 C23 -175.9(2) . . . . ?
C30 P1 C24 C25 97.1(3) . . . . ?
C30 P1 C24 C29 -82.5(3) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C30 C35 C34 C33 0.0(5) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C37 P2 C48 C49 163.7(3) . . . . ?
C37 P2 C48 C53 -20.9(4) . . . . ?
C37 P2 C42 C43 -101.3(3) . . . . ?
C37 P2 C42 C47 79.4(3) . . . . ?
C37 C36 C41 C40 -1.6(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C36 O1 C31 C30 -150.9(3) . . . . ?
C36 O1 C31 C32 30.8(4) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C36 C41 C40 C39 0.9(5) . . . . ?
C2 C1 C11 C12 4.2(5) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C31 O1 C36 C37 92.0(3) . . . . ?
C31 O1 C36 C41 -90.8(3) . . . . ?
C31 C30 C35 C34 -0.9(5) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C24 P1 C18 C19 116.9(2) . . . . ?
C24 P1 C18 C23 -68.0(2) . . . . ?
C24 P1 C30 C31 174.4(2) . . . . ?
C24 P1 C30 C35 0.1(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C24 C29 C28 C27 1.0(6) . . . . ?
C4 C5 C6 N2 -174.7(3) . . . . ?
C4 C5 C6 C7 6.5(4) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C42 P2 C48 C49 -89.7(3) . . . . ?
C42 P2 C48 C53 85.6(3) . . . . ?
C42 P2 C37 C36 163.5(2) . . . . ?
C42 P2 C37 C38 -18.9(3) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C47 C46 C45 -0.2(7) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C25 C24 C29 C28 -0.8(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C38 C37 C36 O1 178.2(3) . . . . ?
C38 C37 C36 C41 1.2(5) . . . . ?
C43 C42 C47 C46 -1.1(6) . . . . ?
C43 C44 C45 C46 -1.4(6) . . . . ?
C35 C30 C31 O1 -176.9(3) . . . . ?
C35 C30 C31 C32 1.4(4) . . . . ?
C35 C34 C33 C32 0.4(6) . . . . ?
C11 C1 C2 C3 178.6(3) . . . . ?
C11 C12 C13 C16 74.2(5) . . . . ?
C11 C12 C13 C14 -154.0(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C41 C40 C39 C38 0.3(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
C10 N2 C6 C5 -178.3(3) . . . . ?
C10 N2 C6 C7 0.5(4) . . . . ?
C47 C42 C43 C44 1.2(5) . . . . ?
C44 C45 C46 C47 1.4(7) . . . . ?
C49 C48 C53 C52 3.7(7) . . . . ?
C53 C48 C49 C50 -3.4(6) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C12 C13 C14 C15 -61.8(6) . . . . ?
C16 C13 C14 C15 63.9(6) . . . . ?
C52 C51 C50 C49 0.3(7) . . . . ?
C17 C16 C13 C12 169.1(4) . . . . ?
C17 C16 C13 C14 43.1(6) . . . . ?


_olex2_date_sample_data_collection 2022-02-21
_olex2_date_sample_submission    2022-01-20
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM138b_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   7.2
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.016
_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 98.4
_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 146.1
_STOE_evaluation_LANA_max_2theta_desired 146.1
_STOE_evaluation_LANA_mean_redundancy 8.5
_STOE_evaluation_LANA_number_refls_after_OR 80883
_STOE_evaluation_LANA_number_refls_outliers 29115
_STOE_evaluation_LANA_number_refls_total 109998
_STOE_evaluation_LANA_number_refls_unique 9499
_STOE_evaluation_LANA_number_refls_written 80883
_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 mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.6   28.4   44.2   60.0   75.8   91.6  107.4  123.2  139.0
#----------------------------------------------------------------------------
<Resolution>    5.28   2.95   2.02   1.50   1.25   1.08   0.95   0.88   0.83
N(total)         156   2080   5235  12508  24806  26123  15979  15124   7987
<Redundancy>     2.1    5.4    6.2    9.1   13.6   12.0    6.9    6.7    4.8
Complet. [%%]    92.2  100.0  100.0  100.0  100.0   99.9   99.9   99.6   89.5
<I/sigma>      345.7  141.1   82.2   47.9   29.9   22.2   15.8   13.7   10.8
R(int)         0.020  0.022  0.023  0.033  0.035  0.043  0.052  0.062  0.125
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     MEM138b_150K
_STOE_measurement_max_exposure_per_frame '18.0 s'
_STOE_measurement_mean_exposure_per_frame '17.4 s'
_STOE_measurement_min_exposure_per_frame '4.0 s'
_STOE_measurement_total_exposure_time '9.6 h'
_STOE_measurement_total_frame_number 1986
_STOE_measurement_total_run_number 46
_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_mem147_150k
_database_code_depnum_ccdc_archive 'CCDC 2324365'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H56 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C65 H56 Cu F6 N2 O P3'
_chemical_formula_weight         1151.56
_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                   11.9248(2)
_cell_length_b                   12.5855(2)
_cell_length_c                   18.3632(3)
_cell_angle_alpha                83.1420(10)
_cell_angle_beta                 77.5710(10)
_cell_angle_gamma                85.1960(10)
_cell_volume                     2667.30(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    86531
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.90
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.2128
_exptl_absorpt_correction_T_min  0.1504
_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    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -8 30 0.1035
-3 -30 -7 0.1328
24 17 -30 0.1186
-29 30 28 0.0731
15 -30 13 0.0567
-22 5 -30 0.1286
5 30 18 0.1322
0 1 -3 0.0735
22 -5 30 0.1236
-1 3 -3 0.0999
-30 -19 16 0.1685
30 -29 -27 0.1007

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50581
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.869
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
 3694 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                9499
_reflns_number_total             10383
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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         0.612
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0052(4)
_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   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.138
_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)+(0.1087P)²+1.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1637
_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:
 C19(H19A,H19B), C20(H20A,H20B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C55(H55), C51(H51), C53(H53), C44(H44), C52(H52), C2(H2), C45(H45),
 C59(H59), C34(H34), C61(H61), C4(H4), C7(H7), C22(H22), C62(H62), C56(H56),
 C3(H3), C28(H28), C63(H63), C35(H35), C65(H65), C26(H26), C8(H8), C57(H57),
 C38(H38), C9(H9), C58(H58), C23(H23), C14(H14), C36(H36), C32(H32), C15(H15),
 C25(H25), C64(H64), C18(H18), C16(H16), C29(H29), C24(H24), C37(H37), C30(H30),
  C17(H17), C31(H31)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C)
;
_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 0.77719(3) 0.65011(2) 0.73173(2) 0.02553(13) Uani 1 1 d . . . . .
P2 P 0.89690(4) 0.56432(4) 0.80266(3) 0.02453(15) Uani 1 1 d . . . . .
P1 P 0.78169(5) 0.83145(4) 0.70252(3) 0.02592(15) Uani 1 1 d . . . . .
P3 P 0.32163(5) 1.22744(5) 0.70805(3) 0.03480(17) Uani 1 1 d . . . . .
O1 O 0.84441(13) 0.78704(12) 0.84353(8) 0.0260(3) Uani 1 1 d . . . . .
F1 F 0.27005(14) 1.31744(14) 0.76281(9) 0.0489(4) Uani 1 1 d . . . . .
F4 F 0.38875(15) 1.31603(14) 0.64874(9) 0.0493(4) Uani 1 1 d . . . . .
F6 F 0.21351(15) 1.24948(14) 0.66857(9) 0.0502(4) Uani 1 1 d . . . . .
F3 F 0.42960(14) 1.20747(14) 0.74798(10) 0.0493(4) Uani 1 1 d . . . . .
F2 F 0.25334(15) 1.14014(14) 0.76763(9) 0.0507(4) Uani 1 1 d . . . . .
F5 F 0.37339(17) 1.13668(16) 0.65515(11) 0.0615(5) Uani 1 1 d . . . . .
N1 N 0.60758(15) 0.59431(15) 0.77898(10) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.74120(16) 0.59548(15) 0.63619(10) 0.0284(4) Uani 1 1 d . . . . .
C47 C 0.87299(18) 0.60839(17) 0.89696(12) 0.0270(4) Uani 1 1 d . . . . .
C48 C 0.84217(17) 0.71652(17) 0.90769(12) 0.0256(4) Uani 1 1 d . . . . .
C46 C 0.8734(2) 0.53658(19) 0.96120(13) 0.0309(5) Uani 1 1 d . . . . .
H46 H 0.894339 0.464460 0.956560 0.037 Uiso 1 1 calc R U . . .
C41 C 0.72068(19) 0.91558(18) 0.91566(13) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.63811(19) 0.55213(18) 0.65119(13) 0.0300(5) Uani 1 1 d . . . . .
C40 C 0.75962(18) 0.87065(17) 0.84909(12) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.58134(19) 0.53063(18) 0.73131(12) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.9149(2) 0.90079(18) 0.67295(12) 0.0304(5) Uani 1 1 d . . . . .
C1 C 0.54924(18) 0.58518(18) 0.85134(12) 0.0281(4) Uani 1 1 d . . . . .
C55 C 1.1196(2) 0.62771(18) 0.80128(13) 0.0314(5) Uani 1 1 d . . . . .
H55 H 1.089801 0.649728 0.848564 0.038 Uiso 1 1 calc R U . . .
C43 C 0.80892(18) 0.75426(18) 0.97763(12) 0.0278(4) Uani 1 1 d . . . . .
C42 C 0.7741(2) 0.87347(19) 0.98301(13) 0.0310(5) Uani 1 1 d . . . . .
C54 C 1.04956(19) 0.57957(17) 0.76479(12) 0.0278(4) Uani 1 1 d . . . . .
C39 C 0.71939(19) 0.90461(17) 0.78330(12) 0.0280(4) Uani 1 1 d . . . . .
C60 C 0.8886(2) 0.41849(18) 0.81958(12) 0.0290(4) Uani 1 1 d . . . . .
C51 C 0.63775(19) 1.00153(18) 0.91504(13) 0.0316(5) Uani 1 1 d . . . . .
H51 H 0.608346 1.033626 0.958815 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6911(2) 0.87106(18) 0.63476(13) 0.0312(5) Uani 1 1 d . . . . .
C53 C 0.63894(19) 0.99212(18) 0.78444(13) 0.0313(5) Uani 1 1 d . . . . .
H53 H 0.612516 1.018353 0.741255 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7929(2) 0.62068(19) 0.56329(12) 0.0316(5) Uani 1 1 d . . . . .
C44 C 0.8103(2) 0.6793(2) 1.04017(13) 0.0333(5) Uani 1 1 d . . . . .
H44 H 0.789131 0.701441 1.088018 0.040 Uiso 1 1 calc R U . . .
C52 C 0.5988(2) 1.03947(18) 0.84996(14) 0.0332(5) Uani 1 1 d . . . . .
H52 H 0.545090 1.097508 0.850599 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4675(2) 0.5090(2) 0.87703(14) 0.0347(5) Uani 1 1 d . . . . .
H2 H 0.427092 0.504355 0.926519 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5780(2) 0.6578(2) 0.90263(13) 0.0334(5) Uani 1 1 d . . . . .
H19A H 0.615351 0.718562 0.872394 0.040 Uiso 1 1 calc R U . . .
H19B H 0.632943 0.619466 0.929784 0.040 Uiso 1 1 calc R U . . .
C45 C 0.8428(2) 0.5722(2) 1.03175(13) 0.0360(5) Uani 1 1 d . . . . .
H45 H 0.844152 0.523798 1.074008 0.043 Uiso 1 1 calc R U . . .
C59 C 1.0962(2) 0.5473(2) 0.69367(14) 0.0358(5) Uani 1 1 d . . . . .
H59 H 1.050700 0.514200 0.668833 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4746(2) 0.7004(2) 0.96001(13) 0.0365(5) Uani 1 1 d . . . . .
H20A H 0.443778 0.640561 0.994840 0.044 Uiso 1 1 calc R U . . .
H20B H 0.501773 0.749285 0.988495 0.044 Uiso 1 1 calc R U . . .
C34 C 1.0174(2) 0.8431(2) 0.67899(14) 0.0344(5) Uani 1 1 d . . . . .
H34 H 1.019077 0.768679 0.687346 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7809(2) 0.37690(19) 0.83124(14) 0.0350(5) Uani 1 1 d . . . . .
H61 H 0.715639 0.423421 0.833981 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5033(2) 0.4518(2) 0.75470(14) 0.0363(5) Uani 1 1 d . . . . .
H4 H 0.489346 0.407253 0.721097 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3784(2) 0.75765(19) 0.92594(13) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.5831(2) 0.5326(2) 0.59540(14) 0.0389(5) Uani 1 1 d . . . . .
H7 H 0.514297 0.498388 0.607391 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4006(2) 0.8319(2) 0.86302(15) 0.0389(5) Uani 1 1 d . . . . .
H22 H 0.476502 0.844816 0.840265 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7694(2) 0.2674(2) 0.83882(15) 0.0408(6) Uani 1 1 d . . . . .
H62 H 0.696766 0.240970 0.846912 0.049 Uiso 1 1 calc R U . . .
C56 C 1.2335(2) 0.6430(2) 0.76741(15) 0.0382(5) Uani 1 1 d . . . . .
H56 H 1.280321 0.673740 0.792595 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4467(2) 0.4405(2) 0.82890(14) 0.0372(5) Uani 1 1 d . . . . .
H3 H 0.394949 0.387199 0.846197 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5783(2) 0.8380(2) 0.65427(14) 0.0379(5) Uani 1 1 d . . . . .
H28 H 0.548289 0.811372 0.703464 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0988(2) 0.6975(2) 0.45163(14) 0.0409(6) Uani 1 1 d . . . . .
C63 C 0.8655(3) 0.1975(2) 0.83441(16) 0.0442(6) Uani 1 1 d . . . . .
H63 H 0.857997 0.123924 0.838504 0.053 Uiso 1 1 calc R U . . .
C35 C 1.1173(2) 0.8953(2) 0.67269(16) 0.0412(6) Uani 1 1 d . . . . .
H35 H 1.185798 0.855944 0.676377 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9106(2) 0.6639(2) 0.54848(13) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.902327 0.737953 0.559500 0.043 Uiso 1 1 calc R U . . .
H11B H 0.954378 0.623715 0.582606 0.043 Uiso 1 1 calc R U . . .
C50 C 0.8820(2) 0.9347(2) 0.97790(16) 0.0403(6) Uani 1 1 d . . . . .
H50A H 0.919343 0.906727 1.018148 0.060 Uiso 1 1 calc R U . . .
H50B H 0.860432 1.009365 0.981553 0.060 Uiso 1 1 calc R U . . .
H50C H 0.933747 0.926208 0.930788 0.060 Uiso 1 1 calc R U . . .
C65 C 0.9854(2) 0.34716(19) 0.81636(16) 0.0399(6) Uani 1 1 d . . . . .
H65 H 1.058125 0.373172 0.809186 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2639(2) 0.7399(2) 0.95863(14) 0.0383(5) Uani 1 1 d . . . . .
H26 H 0.246581 0.690322 1.000619 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6321(2) 0.5646(3) 0.52172(14) 0.0450(6) Uani 1 1 d . . . . .
H8 H 0.594578 0.556732 0.483372 0.054 Uiso 1 1 calc R U . . .
C57 C 1.2779(2) 0.6129(2) 0.69671(16) 0.0427(6) Uani 1 1 d . . . . .
H57 H 1.353790 0.625300 0.673640 0.051 Uiso 1 1 calc R U . . .
C38 C 0.9142(2) 1.0124(2) 0.65957(17) 0.0437(6) Uani 1 1 d . . . . .
H38 H 0.846519 1.052271 0.654489 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7378(2) 0.6085(2) 0.50619(14) 0.0412(6) Uani 1 1 d . . . . .
H9 H 0.772319 0.630205 0.456819 0.049 Uiso 1 1 calc R U . . .
C58 C 1.2095(2) 0.5642(2) 0.66014(15) 0.0423(6) Uani 1 1 d . . . . .
H58 H 1.239880 0.542766 0.612762 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3129(3) 0.8871(2) 0.83349(17) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.329864 0.936212 0.791219 0.057 Uiso 1 1 calc R U . . .
C14 C 1.1651(2) 0.6891(2) 0.38008(16) 0.0456(6) Uani 1 1 d . . . . .
H14 H 1.135731 0.657765 0.345358 0.055 Uiso 1 1 calc R U . . .
C49 C 0.6900(2) 0.8902(2) 1.05683(14) 0.0426(6) Uani 1 1 d . . . . .
H49A H 0.624139 0.849077 1.061171 0.064 Uiso 1 1 calc R U . . .
H49B H 0.665835 0.964790 1.057700 0.064 Uiso 1 1 calc R U . . .
H49C H 0.727141 0.867117 1.097974 0.064 Uiso 1 1 calc R U . . .
C36 C 1.1152(2) 1.0058(2) 0.66095(17) 0.0464(6) Uani 1 1 d . . . . .
H36 H 1.181722 1.041307 0.657786 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7329(2) 0.9122(2) 0.56129(15) 0.0446(6) Uani 1 1 d . . . . .
H32 H 0.806813 0.936532 0.547382 0.053 Uiso 1 1 calc R U . . .
C15 C 1.2742(2) 0.7269(2) 0.36000(17) 0.0479(6) Uani 1 1 d . . . . .
H15 H 1.317158 0.720948 0.311840 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1756(2) 0.7953(2) 0.92931(17) 0.0467(6) Uani 1 1 d . . . . .
H25 H 0.099548 0.782698 0.951851 0.056 Uiso 1 1 calc R U . . .
C64 C 0.9730(3) 0.2373(2) 0.82389(18) 0.0481(7) Uani 1 1 d . . . . .
H64 H 1.037699 0.190151 0.821815 0.058 Uiso 1 1 calc R U . . .
C18 C 1.1453(3) 0.7450(3) 0.50168(16) 0.0570(8) Uani 1 1 d . . . . .
H18 H 1.102571 0.751325 0.549857 0.068 Uiso 1 1 calc R U . . .
C16 C 1.3198(2) 0.7731(3) 0.41034(17) 0.0497(7) Uani 1 1 d . . . . .
H16 H 1.393805 0.797333 0.396889 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5109(2) 0.8446(2) 0.60090(17) 0.0457(6) Uani 1 1 d . . . . .
H29 H 0.435686 0.823572 0.614648 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1993(3) 0.8690(2) 0.86694(17) 0.0496(7) Uani 1 1 d . . . . .
H24 H 0.139704 0.906297 0.847524 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9778(3) 0.6588(3) 0.46961(17) 0.0564(8) Uani 1 1 d . . . . .
H12A H 0.934392 0.700758 0.436044 0.068 Uiso 1 1 calc R U . . .
H12B H 0.982590 0.584974 0.458347 0.068 Uiso 1 1 calc R U . . .
C37 C 1.0138(3) 1.0631(2) 0.65395(19) 0.0512(7) Uani 1 1 d . . . . .
H37 H 1.012706 1.137475 0.645252 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5547(3) 0.8821(3) 0.52780(18) 0.0554(8) Uani 1 1 d . . . . .
H30 H 0.510560 0.884008 0.491589 0.066 Uiso 1 1 calc R U . . .
C17 C 1.2542(3) 0.7831(3) 0.48120(18) 0.0596(8) Uani 1 1 d . . . . .
H17 H 1.283478 0.815665 0.515406 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6646(3) 0.9170(3) 0.50865(17) 0.0592(8) Uani 1 1 d . . . . .
H31 H 0.693552 0.944239 0.459439 0.071 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 2.2597(6) . ?
Cu1 P1 2.2836(6) . ?
Cu1 N1 2.1619(18) . ?
Cu1 N2 2.0968(18) . ?
P2 C47 1.838(2) . ?
P2 C54 1.821(2) . ?
P2 C60 1.832(2) . ?
P1 C33 1.824(2) . ?
P1 C39 1.827(2) . ?
P1 C27 1.818(2) . ?
P3 F1 1.6005(17) . ?
P3 F4 1.5981(16) . ?
P3 F6 1.5998(16) . ?
P3 F3 1.6021(17) . ?
P3 F2 1.5959(17) . ?
P3 F5 1.5869(18) . ?
O1 C48 1.385(2) . ?
O1 C40 1.394(2) . ?
N1 C5 1.354(3) . ?
N1 C1 1.357(3) . ?
N2 C6 1.347(3) . ?
N2 C10 1.360(3) . ?
C47 C48 1.405(3) . ?
C47 C46 1.399(3) . ?
C48 C43 1.388(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.386(3) . ?
C41 C40 1.381(3) . ?
C41 C42 1.531(3) . ?
C41 C51 1.404(3) . ?
C6 C5 1.484(3) . ?
C6 C7 1.385(3) . ?
C40 C39 1.402(3) . ?
C5 C4 1.384(3) . ?
C33 C34 1.387(3) . ?
C33 C38 1.397(3) . ?
C1 C2 1.394(3) . ?
C1 C19 1.496(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.391(3) . ?
C55 C56 1.387(3) . ?
C43 C42 1.532(3) . ?
C43 C44 1.399(3) . ?
C42 C50 1.534(3) . ?
C42 C49 1.528(3) . ?
C54 C59 1.399(3) . ?
C39 C53 1.398(3) . ?
C60 C61 1.391(3) . ?
C60 C65 1.397(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.392(3) . ?
C27 C28 1.401(3) . ?
C27 C32 1.387(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.381(3) . ?
C10 C11 1.507(3) . ?
C10 C9 1.380(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(4) . ?
C52 H52 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.544(3) . ?
C45 H45 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.382(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.513(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.377(4) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.384(4) . ?
C13 C12 1.517(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.382(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C65 H65 0.9300 . ?
C65 C64 1.390(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.373(4) . ?
C9 H9 0.9300 . ?
C58 H58 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.378(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(4) . ?
C64 H64 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(4) . ?
C24 H24 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C37 H37 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.376(5) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?

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 119.54(2) . . ?
N1 Cu1 P2 106.92(5) . . ?
N1 Cu1 P1 114.42(5) . . ?
N2 Cu1 P2 125.31(5) . . ?
N2 Cu1 P1 103.78(5) . . ?
N2 Cu1 N1 80.74(7) . . ?
C47 P2 Cu1 113.51(7) . . ?
C54 P2 Cu1 115.33(7) . . ?
C54 P2 C47 104.22(10) . . ?
C54 P2 C60 102.72(10) . . ?
C60 P2 Cu1 115.41(7) . . ?
C60 P2 C47 104.22(10) . . ?
C33 P1 Cu1 123.21(8) . . ?
C33 P1 C39 97.33(10) . . ?
C39 P1 Cu1 112.20(7) . . ?
C27 P1 Cu1 108.00(8) . . ?
C27 P1 C33 109.00(11) . . ?
C27 P1 C39 105.60(10) . . ?
F1 P3 F3 88.97(9) . . ?
F4 P3 F1 90.05(9) . . ?
F4 P3 F6 89.78(9) . . ?
F4 P3 F3 89.78(9) . . ?
F6 P3 F1 90.14(10) . . ?
F6 P3 F3 179.00(10) . . ?
F2 P3 F1 89.30(10) . . ?
F2 P3 F4 179.26(11) . . ?
F2 P3 F6 89.85(9) . . ?
F2 P3 F3 90.58(9) . . ?
F5 P3 F1 178.85(11) . . ?
F5 P3 F4 90.75(10) . . ?
F5 P3 F6 90.69(11) . . ?
F5 P3 F3 90.21(10) . . ?
F5 P3 F2 89.90(11) . . ?
C48 O1 C40 115.58(16) . . ?
C5 N1 Cu1 107.97(14) . . ?
C5 N1 C1 118.51(19) . . ?
C1 N1 Cu1 129.58(15) . . ?
C6 N2 Cu1 111.60(14) . . ?
C6 N2 C10 118.42(19) . . ?
C10 N2 Cu1 127.96(15) . . ?
C48 C47 P2 120.14(16) . . ?
C46 C47 P2 122.55(17) . . ?
C46 C47 C48 117.0(2) . . ?
O1 C48 C47 116.39(18) . . ?
O1 C48 C43 119.74(19) . . ?
C43 C48 C47 123.9(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C40 C41 C42 118.8(2) . . ?
C40 C41 C51 116.5(2) . . ?
C51 C41 C42 124.6(2) . . ?
N2 C6 C5 117.06(19) . . ?
N2 C6 C7 122.6(2) . . ?
C7 C6 C5 120.3(2) . . ?
O1 C40 C39 115.42(18) . . ?
C41 C40 O1 120.8(2) . . ?
C41 C40 C39 123.8(2) . . ?
N1 C5 C6 116.30(19) . . ?
N1 C5 C4 122.5(2) . . ?
C4 C5 C6 121.1(2) . . ?
C34 C33 P1 118.17(17) . . ?
C34 C33 C38 119.0(2) . . ?
C38 C33 P1 121.52(18) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C19 117.60(19) . . ?
C2 C1 C19 121.5(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C56 C55 C54 120.2(2) . . ?
C48 C43 C42 119.60(19) . . ?
C48 C43 C44 116.9(2) . . ?
C44 C43 C42 123.5(2) . . ?
C41 C42 C43 107.90(18) . . ?
C41 C42 C50 108.1(2) . . ?
C43 C42 C50 109.27(19) . . ?
C49 C42 C41 111.2(2) . . ?
C49 C42 C43 110.9(2) . . ?
C49 C42 C50 109.4(2) . . ?
C55 C54 P2 122.96(17) . . ?
C55 C54 C59 118.9(2) . . ?
C59 C54 P2 118.06(17) . . ?
C40 C39 P1 116.01(16) . . ?
C53 C39 P1 126.07(18) . . ?
C53 C39 C40 117.9(2) . . ?
C61 C60 P2 118.08(17) . . ?
C61 C60 C65 118.5(2) . . ?
C65 C60 P2 123.23(18) . . ?
C41 C51 H51 119.5 . . ?
C52 C51 C41 121.1(2) . . ?
C52 C51 H51 119.5 . . ?
C28 C27 P1 116.65(17) . . ?
C32 C27 P1 123.59(19) . . ?
C32 C27 C28 118.5(2) . . ?
C39 C53 H53 120.1 . . ?
C52 C53 C39 119.7(2) . . ?
C52 C53 H53 120.1 . . ?
N2 C10 C11 116.99(19) . . ?
N2 C10 C9 120.8(2) . . ?
C9 C10 C11 122.2(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C19 H19A 108.5 . . ?
C1 C19 H19B 108.5 . . ?
C1 C19 C20 115.21(19) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.3(2) . . ?
C58 C59 H59 119.8 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.6(2) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(2) . . ?
C62 C61 H61 119.5 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.6 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 C26 117.8(2) . . ?
C26 C21 C20 120.6(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(2) . . ?
C63 C62 H62 119.9 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C14 C13 C12 118.5(2) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 C12 123.5(2) . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.6(2) . . ?
C64 C63 H63 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.4(2) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(2) . . ?
C9 C8 H8 120.7 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(2) . . ?
C58 C57 H57 120.1 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.7(2) . . ?
C37 C38 H38 120.1 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.3(2) . . ?
C57 C58 H58 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 H36 120.3 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C63 C64 C65 120.7(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C11 C12 C13 117.1(2) . . ?
C11 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?

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 C47 C48 -36.15(19) . . . . ?
Cu1 P2 C47 C46 137.61(17) . . . . ?
Cu1 P2 C54 C55 118.11(18) . . . . ?
Cu1 P2 C54 C59 -57.80(19) . . . . ?
Cu1 P2 C60 C61 -38.0(2) . . . . ?
Cu1 P2 C60 C65 137.54(19) . . . . ?
Cu1 P1 C33 C34 -9.7(2) . . . . ?
Cu1 P1 C33 C38 -176.39(18) . . . . ?
Cu1 P1 C39 C40 49.68(18) . . . . ?
Cu1 P1 C39 C53 -132.32(18) . . . . ?
Cu1 P1 C27 C28 53.1(2) . . . . ?
Cu1 P1 C27 C32 -113.8(2) . . . . ?
Cu1 N1 C5 C6 -26.8(2) . . . . ?
Cu1 N1 C5 C4 155.2(2) . . . . ?
Cu1 N1 C1 C2 -152.11(18) . . . . ?
Cu1 N1 C1 C19 26.4(3) . . . . ?
Cu1 N2 C6 C5 -11.9(2) . . . . ?
Cu1 N2 C6 C7 165.0(2) . . . . ?
Cu1 N2 C10 C11 20.6(3) . . . . ?
Cu1 N2 C10 C9 -158.3(2) . . . . ?
P2 C47 C48 O1 -7.2(3) . . . . ?
P2 C47 C48 C43 171.82(17) . . . . ?
P2 C47 C46 C45 -173.05(18) . . . . ?
P2 C54 C59 C58 175.33(19) . . . . ?
P2 C60 C61 C62 175.2(2) . . . . ?
P2 C60 C65 C64 -174.8(2) . . . . ?
P1 C33 C34 C35 -166.3(2) . . . . ?
P1 C33 C38 C37 165.5(2) . . . . ?
P1 C39 C53 C52 179.74(17) . . . . ?
P1 C27 C28 C29 -166.5(2) . . . . ?
P1 C27 C32 C31 164.9(3) . . . . ?
O1 C48 C43 C42 0.5(3) . . . . ?
O1 C48 C43 C44 -178.98(19) . . . . ?
O1 C40 C39 P1 1.6(3) . . . . ?
O1 C40 C39 C53 -176.54(18) . . . . ?
N1 C5 C4 C3 2.7(4) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
N1 C1 C19 C20 142.0(2) . . . . ?
N2 C6 C5 N1 27.7(3) . . . . ?
N2 C6 C5 C4 -154.2(2) . . . . ?
N2 C6 C7 C8 -4.1(4) . . . . ?
N2 C10 C11 C12 162.3(3) . . . . ?
N2 C10 C9 C8 -3.9(4) . . . . ?
C47 P2 C54 C55 -7.0(2) . . . . ?
C47 P2 C54 C59 177.08(18) . . . . ?
C47 P2 C60 C61 87.13(19) . . . . ?
C47 P2 C60 C65 -97.3(2) . . . . ?
C47 C48 C43 C42 -178.5(2) . . . . ?
C47 C48 C43 C44 2.0(3) . . . . ?
C47 C46 C45 C44 0.6(4) . . . . ?
C48 O1 C40 C41 33.7(3) . . . . ?
C48 O1 C40 C39 -146.75(19) . . . . ?
C48 C47 C46 C45 0.9(3) . . . . ?
C48 C43 C42 C41 30.9(3) . . . . ?
C48 C43 C42 C50 -86.4(3) . . . . ?
C48 C43 C42 C49 152.9(2) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
C46 C47 C48 O1 178.72(19) . . . . ?
C46 C47 C48 C43 -2.3(3) . . . . ?
C41 C40 C39 P1 -178.89(17) . . . . ?
C41 C40 C39 C53 2.9(3) . . . . ?
C41 C51 C52 C53 1.4(4) . . . . ?
C6 N2 C10 C11 -177.0(2) . . . . ?
C6 N2 C10 C9 4.1(3) . . . . ?
C6 C5 C4 C3 -175.2(2) . . . . ?
C6 C7 C8 C9 4.2(4) . . . . ?
C40 O1 C48 C47 144.63(19) . . . . ?
C40 O1 C48 C43 -34.4(3) . . . . ?
C40 C41 C42 C43 -31.6(3) . . . . ?
C40 C41 C42 C50 86.5(2) . . . . ?
C40 C41 C42 C49 -153.4(2) . . . . ?
C40 C41 C51 C52 -0.8(3) . . . . ?
C40 C39 C53 C52 -2.3(3) . . . . ?
C5 N1 C1 C2 2.7(3) . . . . ?
C5 N1 C1 C19 -178.8(2) . . . . ?
C5 C6 C7 C8 172.7(2) . . . . ?
C5 C4 C3 C2 1.3(4) . . . . ?
C33 P1 C39 C40 -80.78(18) . . . . ?
C33 P1 C39 C53 97.2(2) . . . . ?
C33 P1 C27 C28 -170.76(18) . . . . ?
C33 P1 C27 C32 22.3(3) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C33 C38 C37 C36 0.3(5) . . . . ?
C1 N1 C5 C6 173.39(19) . . . . ?
C1 N1 C5 C4 -4.6(3) . . . . ?
C1 C2 C3 C4 -3.1(4) . . . . ?
C1 C19 C20 C21 -55.4(3) . . . . ?
C55 C54 C59 C58 -0.8(4) . . . . ?
C55 C56 C57 C58 -2.0(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C42 C41 C40 O1 1.3(3) . . . . ?
C42 C41 C40 C39 -178.2(2) . . . . ?
C42 C41 C51 C52 175.8(2) . . . . ?
C42 C43 C44 C45 -179.9(2) . . . . ?
C54 P2 C47 C48 90.11(18) . . . . ?
C54 P2 C47 C46 -96.1(2) . . . . ?
C54 P2 C60 C61 -164.39(19) . . . . ?
C54 P2 C60 C65 11.2(2) . . . . ?
C54 C55 C56 C57 1.4(4) . . . . ?
C54 C59 C58 C57 0.2(4) . . . . ?
C39 P1 C33 C34 112.95(19) . . . . ?
C39 P1 C33 C38 -53.7(2) . . . . ?
C39 P1 C27 C28 -67.1(2) . . . . ?
C39 P1 C27 C32 126.0(2) . . . . ?
C39 C53 C52 C51 0.2(3) . . . . ?
C60 P2 C47 C48 -162.52(17) . . . . ?
C60 P2 C47 C46 11.2(2) . . . . ?
C60 P2 C54 C55 -115.5(2) . . . . ?
C60 P2 C54 C59 68.6(2) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C60 C65 C64 C63 0.1(5) . . . . ?
C51 C41 C40 O1 178.09(19) . . . . ?
C51 C41 C40 C39 -1.4(3) . . . . ?
C51 C41 C42 C43 151.9(2) . . . . ?
C51 C41 C42 C50 -90.1(3) . . . . ?
C51 C41 C42 C49 30.1(3) . . . . ?
C27 P1 C33 C34 -137.72(19) . . . . ?
C27 P1 C33 C38 55.6(2) . . . . ?
C27 P1 C39 C40 167.09(17) . . . . ?
C27 P1 C39 C53 -14.9(2) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C27 C32 C31 C30 0.4(5) . . . . ?
C10 N2 C6 C5 -177.0(2) . . . . ?
C10 N2 C6 C7 -0.1(3) . . . . ?
C10 C11 C12 C13 -177.9(3) . . . . ?
C44 C43 C42 C41 -149.7(2) . . . . ?
C44 C43 C42 C50 93.0(3) . . . . ?
C44 C43 C42 C49 -27.7(3) . . . . ?
C2 C1 C19 C20 -39.5(3) . . . . ?
C19 C1 C2 C3 -177.3(2) . . . . ?
C19 C20 C21 C22 -44.6(3) . . . . ?
C19 C20 C21 C26 137.7(2) . . . . ?
C20 C21 C22 C23 -177.6(2) . . . . ?
C20 C21 C26 C25 177.5(2) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C61 C60 C65 C64 0.7(4) . . . . ?
C61 C62 C63 C64 1.3(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C21 C26 C25 C24 0.2(4) . . . . ?
C7 C6 C5 N1 -149.2(2) . . . . ?
C7 C6 C5 C4 28.8(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C62 C63 C64 C65 -1.2(5) . . . . ?
C56 C55 C54 P2 -175.97(18) . . . . ?
C56 C55 C54 C59 -0.1(3) . . . . ?
C56 C57 C58 C59 1.1(4) . . . . ?
C28 C27 C32 C31 -1.8(4) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C13 C18 C17 C16 -0.9(6) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C11 C10 C9 C8 177.3(3) . . . . ?
C65 C60 C61 C62 -0.6(4) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
C26 C25 C24 C23 0.3(4) . . . . ?
C38 C33 C34 C35 0.7(4) . . . . ?
C9 C10 C11 C12 -18.8(4) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
C14 C13 C12 C11 177.1(3) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C32 C27 C28 C29 1.1(4) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C18 C13 C12 C11 -5.8(5) . . . . ?
C29 C30 C31 C32 1.8(6) . . . . ?
C12 C13 C14 C15 177.5(3) . . . . ?
C12 C13 C18 C17 -177.1(3) . . . . ?


_olex2_date_sample_data_collection 2022-02-17
_olex2_date_sample_submission    2022-01-18
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM147_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   6.0
_STOE_evaluation_integration_B   -0.4
_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 97.5
_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 4.9
_STOE_evaluation_LANA_number_refls_after_OR 50586
_STOE_evaluation_LANA_number_refls_outliers 11933
_STOE_evaluation_LANA_number_refls_total 62519
_STOE_evaluation_LANA_number_refls_unique 10386
_STOE_evaluation_LANA_number_refls_written 50586
_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          14.0   29.6   45.2   60.8   76.4   92.0  107.6  123.2  138.8
#----------------------------------------------------------------------------
<Resolution>    5.41   2.87   1.97   1.49   1.24   1.07   0.95   0.88   0.83
N(total)         153   1419   3400   7930  13481  14302   9177   8134   4523
<Redundancy>     1.9    3.0    3.6    5.5    7.5    6.8    4.2    3.6    2.7
Complet. [%%]    93.5   99.7  100.0  100.0  100.0   99.6   98.9   98.3   86.1
<I/sigma>      227.7  104.7   59.9   33.7   23.9   19.1   14.8   12.5   10.5
R(int)         0.032  0.021  0.018  0.021  0.022  0.023  0.028  0.055  0.114
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     MEM147_150K
_STOE_measurement_max_exposure_per_frame '7.0 s'
_STOE_measurement_mean_exposure_per_frame '6.7 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '6.9 h'
_STOE_measurement_total_frame_number 3694
_STOE_measurement_total_run_number 62
_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_mem148_150k
_database_code_depnum_ccdc_archive 'CCDC 2324366'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_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
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H46 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C55 H46 Cu F6 N2 O P3'
_chemical_formula_weight         1021.39
_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 0.0137 0.0067 '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 -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6732(3)
_cell_length_b                   16.9223(4)
_cell_length_c                   29.1542(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.071(3)
_cell_angle_gamma                90
_cell_volume                     4753.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31183
_cell_measurement_temperature    150
_cell_measurement_theta_max      55.90
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.3170
_exptl_absorpt_correction_T_min  0.0128
_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    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 30 0.5499
0 -15 1 0.2275
0 10 -1 0.0291
12 -999 -109 0.0461

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and acetone  by solvent layering'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          0.160
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47843
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.747
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
 3593 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5706
_reflns_number_total             9089
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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         0.895
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      0.974
_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)+(0.1331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2099
_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), C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C21(H21), C9(H9), C44(H44), C27(H27), C35(H35), C31(H31), C25(H25),
 C38(H38), C41(H41), C48(H48), C10(H10), C53(H53), C54(H54), C7(H7), C52(H52),
 C24(H24), C50(H50), C43(H43), C30(H30), C36(H36), C47(H47), C8(H8), C2(H2),
 C15(H15), C37(H37), C4(H4), C3(H3), C29(H29), C28(H28), C23(H23), C56(H56),
 C49(H49), C19(H19), C42(H42), C16(H16), C55(H55), C22(H22), C17(H17), C18(H18)
;
_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 0.15581(6) 0.64149(4) 0.63175(2) 0.0238(2) Uani 1 1 d . . . . .
P1 P 0.14007(11) 0.76898(7) 0.65324(4) 0.0238(3) Uani 1 1 d . . . . .
P2 P 0.38139(11) 0.60193(7) 0.63077(4) 0.0244(3) Uani 1 1 d . . . . .
P3 P 0.12269(18) 0.77024(10) 0.41491(6) 0.0512(4) Uani 1 1 d . . . . .
O1 O 0.3751(3) 0.71194(19) 0.71264(10) 0.0276(7) Uani 1 1 d . . . . .
N2 N 0.0299(4) 0.6025(2) 0.57514(13) 0.0274(9) Uani 1 1 d . . . . .
N1 N 0.0440(4) 0.5527(2) 0.66293(12) 0.0260(8) Uani 1 1 d . . . . .
F1 F 0.1380(6) 0.6847(3) 0.43705(17) 0.0973(16) Uani 1 1 d . . . . .
C20 C 0.0691(5) 0.7827(3) 0.70870(16) 0.0285(10) Uani 1 1 d . . . . .
C6 C -0.0561(4) 0.5433(3) 0.58463(16) 0.0272(10) Uani 1 1 d . . . . .
C39 C 0.4696(4) 0.6503(3) 0.72118(15) 0.0252(10) Uani 1 1 d . . . . .
C34 C 0.4174(5) 0.7762(3) 0.68746(15) 0.0259(10) Uani 1 1 d . . . . .
F4 F -0.0069(5) 0.7855(3) 0.44414(18) 0.0979(16) Uani 1 1 d . . . . .
C45 C 0.4902(5) 0.6645(3) 0.59753(15) 0.0283(10) Uani 1 1 d . . . . .
C46 C 0.6344(5) 0.6689(3) 0.60707(17) 0.0330(11) Uani 1 1 d . . . . .
H46 H 0.679443 0.638908 0.631562 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1257(5) 0.8351(3) 0.74153(17) 0.0351(11) Uani 1 1 d . . . . .
H21 H 0.205635 0.864852 0.735796 0.042 Uiso 1 1 calc R U . . .
C32 C 0.0394(5) 0.8414(3) 0.61715(15) 0.0268(10) Uani 1 1 d . . . . .
C5 C -0.0416(5) 0.5113(3) 0.63157(16) 0.0296(11) Uani 1 1 d . . . . .
C40 C 0.4841(4) 0.5937(3) 0.68696(16) 0.0279(10) Uani 1 1 d . . . . .
C11 C 0.1598(5) 0.5712(3) 0.73977(15) 0.0307(11) Uani 1 1 d . . . . .
H11A H 0.160666 0.626957 0.729463 0.037 Uiso 1 1 calc R U . . .
H11B H 0.255266 0.550351 0.739255 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0773(5) 0.6072(3) 0.49799(16) 0.0348(12) Uani 1 1 d . . . . .
H9 H -0.083327 0.631117 0.468396 0.042 Uiso 1 1 calc R U . . .
C1 C 0.0653(5) 0.5250(3) 0.70628(16) 0.0305(10) Uani 1 1 d . . . . .
C44 C 0.5372(5) 0.6446(3) 0.76483(16) 0.0320(11) Uani 1 1 d . . . . .
H44 H 0.523246 0.683467 0.787450 0.038 Uiso 1 1 calc R U . . .
F6 F 0.0216(6) 0.7361(4) 0.37494(19) 0.1137(19) Uani 1 1 d . . . . .
C27 C 0.0440(6) 0.8381(3) 0.56995(16) 0.0359(12) Uani 1 1 d . . . . .
H27 H 0.096107 0.797585 0.556923 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5528(5) 0.8018(3) 0.69014(17) 0.0321(11) Uani 1 1 d . . . . .
H35 H 0.622058 0.775631 0.709701 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0354(5) 0.9014(3) 0.63602(16) 0.0303(11) Uani 1 1 d . . . . .
H31 H -0.037442 0.904851 0.668473 0.036 Uiso 1 1 calc R U . . .
C25 C -0.0470(5) 0.7383(3) 0.71753(17) 0.0352(12) Uani 1 1 d . . . . .
H25 H -0.085579 0.701365 0.695412 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3487(5) 0.8801(3) 0.63501(17) 0.0306(11) Uani 1 1 d . . . . .
H38 H 0.278875 0.907888 0.616565 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5734(5) 0.5306(3) 0.69824(17) 0.0337(11) Uani 1 1 d . . . . .
H41 H 0.586700 0.491361 0.675752 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6472(6) 0.7589(4) 0.5439(2) 0.0447(14) Uani 1 1 d . . . . .
H48 H 0.700972 0.790921 0.525496 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3125(4) 0.8149(3) 0.66013(15) 0.0266(10) Uani 1 1 d . . . . .
C51 C 0.3980(4) 0.5028(3) 0.60570(16) 0.0295(11) Uani 1 1 d . . . . .
C10 C 0.0201(5) 0.6329(3) 0.53263(16) 0.0321(11) Uani 1 1 d . . . . .
H10 H 0.082457 0.673777 0.525842 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3132(6) 0.3687(3) 0.60048(18) 0.0387(13) Uani 1 1 d . . . . .
H53 H 0.249508 0.329550 0.608754 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4158(6) 0.3497(3) 0.5716(2) 0.0436(14) Uani 1 1 d . . . . .
H54 H 0.423615 0.297173 0.560618 0.052 Uiso 1 1 calc R U . . .
C7 C -0.1537(5) 0.5134(3) 0.55037(17) 0.0327(11) Uani 1 1 d . . . . .
H7 H -0.211683 0.470281 0.556943 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3051(5) 0.4446(3) 0.61686(16) 0.0311(11) Uani 1 1 d . . . . .
H52 H 0.234429 0.457643 0.636214 0.037 Uiso 1 1 calc R U . . .
F3 F 0.2457(6) 0.7496(4) 0.3864(2) 0.127(2) Uani 1 1 d . . . . .
C14 C 0.1685(6) 0.6114(3) 0.87049(17) 0.0356(12) Uani 1 1 d . . . . .
C24 C -0.1061(5) 0.7484(4) 0.75909(18) 0.0421(14) Uani 1 1 d . . . . .
H24 H -0.185918 0.718641 0.765029 0.051 Uiso 1 1 calc R U . . .
C50 C 0.4272(5) 0.7064(3) 0.56092(17) 0.0366(12) Uani 1 1 d . . . . .
H50 H 0.329605 0.702848 0.553869 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6251(5) 0.5817(3) 0.77515(17) 0.0401(13) Uani 1 1 d . . . . .
H43 H 0.673124 0.577557 0.804923 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1070(5) 0.9564(3) 0.60778(18) 0.0365(12) Uani 1 1 d . . . . .
H30 H -0.159831 0.996626 0.620817 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5871(5) 0.8658(3) 0.66413(19) 0.0362(12) Uani 1 1 d . . . . .
H36 H 0.680838 0.883015 0.665224 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7107(6) 0.7171(3) 0.58067(19) 0.0397(13) Uani 1 1 d . . . . .
H47 H 0.808106 0.721621 0.587825 0.048 Uiso 1 1 calc R U . . .
C8 C -0.1643(5) 0.5470(3) 0.50734(18) 0.0366(12) Uani 1 1 d . . . . .
H8 H -0.231859 0.528457 0.484207 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0028(6) 0.4550(3) 0.71933(18) 0.0393(12) Uani 1 1 d . . . . .
H2 H 0.019821 0.435786 0.749920 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2655(6) 0.5711(3) 0.90058(18) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.354010 0.558210 0.890929 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2002(6) 0.6272(3) 0.82177(17) 0.0394(12) Uani 1 1 d . . . . .
H13A H 0.301071 0.621320 0.819219 0.047 Uiso 1 1 calc R U . . .
H13B H 0.173481 0.682062 0.813100 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4856(5) 0.9053(3) 0.63640(19) 0.0367(12) Uani 1 1 d . . . . .
H37 H 0.509519 0.949310 0.618487 0.044 Uiso 1 1 calc R U . . .
C4 C -0.1081(5) 0.4436(3) 0.64405(18) 0.0393(12) Uani 1 1 d . . . . .
H4 H -0.171218 0.417285 0.622353 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1198(6) 0.5690(3) 0.78916(17) 0.0390(12) Uani 1 1 d . . . . .
H12A H 0.135311 0.514797 0.801371 0.047 Uiso 1 1 calc R U . . .
H12B H 0.019441 0.580532 0.788953 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0830(6) 0.4144(3) 0.6879(2) 0.0459(14) Uani 1 1 d . . . . .
H3 H -0.124862 0.366368 0.696274 0.055 Uiso 1 1 calc R U . . .
C29 C -0.1015(6) 0.9525(3) 0.56055(18) 0.0413(13) Uani 1 1 d . . . . .
H29 H -0.149353 0.990709 0.541245 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0263(6) 0.8932(4) 0.54123(18) 0.0452(14) Uani 1 1 d . . . . .
H28 H -0.023048 0.890283 0.508807 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0496(6) 0.8014(4) 0.79179(18) 0.0448(14) Uani 1 1 d . . . . .
H23 H -0.090067 0.808088 0.820059 0.054 Uiso 1 1 calc R U . . .
C56 C 0.4976(5) 0.4832(4) 0.5762(2) 0.0447(14) Uani 1 1 d . . . . .
H56 H 0.560963 0.522247 0.567687 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5059(6) 0.7541(4) 0.53423(19) 0.0476(14) Uani 1 1 d . . . . .
H49 H 0.461766 0.783259 0.509228 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0434(6) 0.6310(4) 0.8862(2) 0.0457(14) Uani 1 1 d . . . . .
H19 H -0.022930 0.659589 0.866779 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6438(5) 0.5242(3) 0.74209(18) 0.0420(14) Uani 1 1 d . . . . .
H42 H 0.704117 0.480730 0.749290 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2333(7) 0.5501(4) 0.94381(19) 0.0542(16) Uani 1 1 d . . . . .
H16 H 0.299473 0.522208 0.963703 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5055(6) 0.4070(4) 0.5592(2) 0.0524(16) Uani 1 1 d . . . . .
H55 H 0.573467 0.394437 0.538693 0.063 Uiso 1 1 calc R U . . .
F2 F 0.2160(7) 0.8020(5) 0.4582(2) 0.139(2) Uani 1 1 d . . . . .
C22 C 0.0665(6) 0.8445(4) 0.78279(19) 0.0478(15) Uani 1 1 d . . . . .
H22 H 0.105943 0.880819 0.805078 0.057 Uiso 1 1 calc R U . . .
F5 F 0.1094(10) 0.8543(3) 0.3939(3) 0.159(3) Uani 1 1 d . . . . .
C17 C 0.1075(8) 0.5688(4) 0.9585(2) 0.0579(17) Uani 1 1 d . . . . .
H17 H 0.085998 0.553632 0.988473 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0124(7) 0.6094(4) 0.9302(2) 0.0590(17) Uani 1 1 d . . . . .
H18 H -0.074990 0.622978 0.940482 0.071 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 2.2555(14) . ?
Cu1 P2 2.2850(13) . ?
Cu1 N2 2.071(4) . ?
Cu1 N1 2.104(4) . ?
P1 C20 1.826(5) . ?
P1 C32 1.837(5) . ?
P1 C33 1.836(5) . ?
P2 C45 1.830(5) . ?
P2 C40 1.844(4) . ?
P2 C51 1.842(5) . ?
P3 F1 1.587(5) . ?
P3 F4 1.598(5) . ?
P3 F6 1.564(5) . ?
P3 F3 1.551(5) . ?
P3 F2 1.578(6) . ?
P3 F5 1.550(6) . ?
O1 C39 1.395(5) . ?
O1 C34 1.394(6) . ?
N2 C6 1.346(6) . ?
N2 C10 1.338(6) . ?
N1 C5 1.370(6) . ?
N1 C1 1.346(6) . ?
C20 C21 1.382(7) . ?
C20 C25 1.395(7) . ?
C6 C5 1.467(7) . ?
C6 C7 1.406(6) . ?
C39 C40 1.399(7) . ?
C39 C44 1.382(6) . ?
C34 C35 1.375(7) . ?
C34 C33 1.396(6) . ?
C45 C46 1.400(7) . ?
C45 C50 1.378(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C32 C27 1.382(7) . ?
C32 C31 1.389(7) . ?
C5 C4 1.379(7) . ?
C40 C41 1.394(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C1 1.497(7) . ?
C11 C12 1.524(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C9 C8 1.364(8) . ?
C1 C2 1.398(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(7) . ?
C38 H38 0.9500 . ?
C38 C33 1.386(7) . ?
C38 C37 1.388(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.381(8) . ?
C48 C49 1.373(9) . ?
C51 C52 1.391(7) . ?
C51 C56 1.386(7) . ?
C10 H10 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.394(8) . ?
C53 C52 1.376(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(7) . ?
C52 H52 0.9500 . ?
C14 C15 1.404(7) . ?
C14 C13 1.504(7) . ?
C14 C19 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.393(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(7) . ?
C47 H47 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.367(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.533(7) . ?
C37 H37 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.371(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.387(8) . ?
C28 H28 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.383(9) . ?
C56 H56 0.9500 . ?
C56 C55 1.386(8) . ?
C49 H49 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.390(9) . ?
C42 H42 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.363(10) . ?
C55 H55 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.368(10) . ?
C18 H18 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 111.82(5) . . ?
N2 Cu1 P1 118.49(12) . . ?
N2 Cu1 P2 113.07(11) . . ?
N2 Cu1 N1 80.10(15) . . ?
N1 Cu1 P1 120.88(11) . . ?
N1 Cu1 P2 108.90(11) . . ?
C20 P1 Cu1 114.04(17) . . ?
C20 P1 C32 101.6(2) . . ?
C20 P1 C33 105.0(2) . . ?
C32 P1 Cu1 121.63(15) . . ?
C33 P1 Cu1 110.65(16) . . ?
C33 P1 C32 102.1(2) . . ?
C45 P2 Cu1 115.58(16) . . ?
C45 P2 C40 103.0(2) . . ?
C45 P2 C51 104.0(2) . . ?
C40 P2 Cu1 116.82(16) . . ?
C51 P2 Cu1 112.88(14) . . ?
C51 P2 C40 103.0(2) . . ?
F1 P3 F4 88.9(3) . . ?
F6 P3 F1 89.8(3) . . ?
F6 P3 F4 89.4(3) . . ?
F6 P3 F2 175.2(4) . . ?
F3 P3 F1 87.9(3) . . ?
F3 P3 F4 176.2(3) . . ?
F3 P3 F6 88.6(4) . . ?
F3 P3 F2 95.4(4) . . ?
F2 P3 F1 87.7(4) . . ?
F2 P3 F4 86.5(3) . . ?
F5 P3 F1 179.1(5) . . ?
F5 P3 F4 91.2(4) . . ?
F5 P3 F6 91.1(4) . . ?
F5 P3 F3 92.0(4) . . ?
F5 P3 F2 91.5(5) . . ?
C34 O1 C39 117.3(3) . . ?
C6 N2 Cu1 113.8(3) . . ?
C10 N2 Cu1 127.2(3) . . ?
C10 N2 C6 118.8(4) . . ?
C5 N1 Cu1 112.3(3) . . ?
C1 N1 Cu1 127.7(3) . . ?
C1 N1 C5 118.8(4) . . ?
C21 C20 P1 122.6(4) . . ?
C21 C20 C25 119.6(5) . . ?
C25 C20 P1 117.8(4) . . ?
N2 C6 C5 117.1(4) . . ?
N2 C6 C7 120.6(4) . . ?
C7 C6 C5 122.2(4) . . ?
O1 C39 C40 119.4(4) . . ?
C44 C39 O1 117.8(4) . . ?
C44 C39 C40 122.6(4) . . ?
O1 C34 C33 115.7(4) . . ?
C35 C34 O1 122.6(4) . . ?
C35 C34 C33 121.7(4) . . ?
C46 C45 P2 122.4(4) . . ?
C50 C45 P2 118.2(4) . . ?
C50 C45 C46 119.4(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(5) . . ?
C47 C46 H46 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C27 C32 P1 118.8(4) . . ?
C27 C32 C31 119.2(4) . . ?
C31 C32 P1 122.0(3) . . ?
N1 C5 C6 115.9(4) . . ?
N1 C5 C4 121.2(4) . . ?
C4 C5 C6 122.9(4) . . ?
C39 C40 P2 120.1(3) . . ?
C41 C40 P2 122.8(4) . . ?
C41 C40 C39 117.1(4) . . ?
H11A C11 H11B 107.6 . . ?
C1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
C1 C11 C12 114.3(4) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(5) . . ?
N1 C1 C11 117.7(4) . . ?
N1 C1 C2 121.1(4) . . ?
C2 C1 C11 121.2(4) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.2(5) . . ?
C43 C44 H44 120.4 . . ?
C32 C27 H27 119.5 . . ?
C32 C27 C28 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C33 C38 H38 119.5 . . ?
C33 C38 C37 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(5) . . ?
C42 C41 H41 119.4 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.7(5) . . ?
C34 C33 P1 118.1(4) . . ?
C38 C33 P1 123.3(3) . . ?
C38 C33 C34 118.1(4) . . ?
C52 C51 P2 118.1(4) . . ?
C56 C51 P2 123.6(4) . . ?
C56 C51 C52 118.3(5) . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.5(5) . . ?
C53 C52 H52 119.3 . . ?
C15 C14 C13 119.7(5) . . ?
C19 C14 C15 118.0(5) . . ?
C19 C14 C13 122.1(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C45 C50 H50 119.9 . . ?
C45 C50 C49 120.3(5) . . ?
C49 C50 H50 119.9 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C14 C13 C12 109.7(4) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C11 C12 C13 114.4(4) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(6) . . ?
C55 C56 H56 119.7 . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C14 C19 H19 119.6 . . ?
C14 C19 C18 120.9(6) . . ?
C18 C19 H19 119.6 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18 120.0 . . ?

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 C20 C21 136.1(4) . . . . ?
Cu1 P1 C20 C25 -44.2(4) . . . . ?
Cu1 P1 C32 C27 -39.4(4) . . . . ?
Cu1 P1 C32 C31 143.7(3) . . . . ?
Cu1 P1 C33 C34 -51.0(4) . . . . ?
Cu1 P1 C33 C38 120.3(4) . . . . ?
Cu1 P2 C45 C46 154.3(4) . . . . ?
Cu1 P2 C45 C50 -27.9(4) . . . . ?
Cu1 P2 C40 C39 -40.0(4) . . . . ?
Cu1 P2 C40 C41 137.1(4) . . . . ?
Cu1 P2 C51 C52 -40.7(4) . . . . ?
Cu1 P2 C51 C56 139.0(4) . . . . ?
Cu1 N2 C6 C5 -4.5(5) . . . . ?
Cu1 N2 C6 C7 176.3(4) . . . . ?
Cu1 N2 C10 C9 -173.6(4) . . . . ?
Cu1 N1 C5 C6 -9.1(5) . . . . ?
Cu1 N1 C5 C4 170.5(4) . . . . ?
Cu1 N1 C1 C11 12.8(6) . . . . ?
Cu1 N1 C1 C2 -166.3(4) . . . . ?
P1 C20 C21 C22 178.8(4) . . . . ?
P1 C20 C25 C24 -178.6(4) . . . . ?
P1 C32 C27 C28 -177.8(4) . . . . ?
P1 C32 C31 C30 178.2(4) . . . . ?
P2 C45 C46 C47 179.9(4) . . . . ?
P2 C45 C50 C49 -179.2(4) . . . . ?
P2 C40 C41 C42 -176.4(4) . . . . ?
P2 C51 C52 C53 -178.3(4) . . . . ?
P2 C51 C56 C55 179.0(4) . . . . ?
O1 C39 C40 P2 1.2(6) . . . . ?
O1 C39 C40 C41 -176.1(4) . . . . ?
O1 C39 C44 C43 176.3(4) . . . . ?
O1 C34 C35 C36 179.9(4) . . . . ?
O1 C34 C33 P1 -9.4(6) . . . . ?
O1 C34 C33 C38 178.9(4) . . . . ?
N2 C6 C5 N1 9.3(6) . . . . ?
N2 C6 C5 C4 -170.2(5) . . . . ?
N2 C6 C7 C8 -2.3(7) . . . . ?
N1 C5 C4 C3 -3.6(8) . . . . ?
N1 C1 C2 C3 -1.0(8) . . . . ?
C20 P1 C32 C27 -167.3(4) . . . . ?
C20 P1 C32 C31 15.8(4) . . . . ?
C20 P1 C33 C34 72.5(4) . . . . ?
C20 P1 C33 C38 -116.3(4) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C20 C25 C24 C23 -0.8(8) . . . . ?
C6 N2 C10 C9 1.5(7) . . . . ?
C6 C5 C4 C3 175.9(5) . . . . ?
C6 C7 C8 C9 2.0(7) . . . . ?
C39 O1 C34 C35 -33.0(6) . . . . ?
C39 O1 C34 C33 148.9(4) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C39 C44 C43 C42 -0.9(8) . . . . ?
C34 O1 C39 C40 -81.1(5) . . . . ?
C34 O1 C39 C44 103.9(5) . . . . ?
C34 C35 C36 C37 1.6(8) . . . . ?
C45 P2 C40 C39 87.8(4) . . . . ?
C45 P2 C40 C41 -95.1(4) . . . . ?
C45 P2 C51 C52 -166.8(3) . . . . ?
C45 P2 C51 C56 13.0(5) . . . . ?
C45 C46 C47 C48 -2.3(8) . . . . ?
C45 C50 C49 C48 0.6(9) . . . . ?
C46 C45 C50 C49 -1.3(8) . . . . ?
C21 C20 C25 C24 1.2(7) . . . . ?
C32 P1 C20 C21 -91.2(4) . . . . ?
C32 P1 C20 C25 88.5(4) . . . . ?
C32 P1 C33 C34 178.2(4) . . . . ?
C32 P1 C33 C38 -10.6(5) . . . . ?
C32 C27 C28 C29 0.4(9) . . . . ?
C32 C31 C30 C29 -1.5(8) . . . . ?
C5 N1 C1 C11 179.7(4) . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
C5 C6 C7 C8 178.5(5) . . . . ?
C5 C4 C3 C2 3.2(9) . . . . ?
C40 P2 C45 C46 25.7(5) . . . . ?
C40 P2 C45 C50 -156.5(4) . . . . ?
C40 P2 C51 C52 86.1(4) . . . . ?
C40 P2 C51 C56 -94.1(4) . . . . ?
C40 C39 C44 C43 1.5(7) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C11 C1 C2 C3 180.0(5) . . . . ?
C1 N1 C5 C6 -177.9(4) . . . . ?
C1 N1 C5 C4 1.6(7) . . . . ?
C1 C11 C12 C13 -169.9(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C44 C39 C40 P2 175.9(4) . . . . ?
C44 C39 C40 C41 -1.4(7) . . . . ?
C44 C43 C42 C41 0.3(8) . . . . ?
C27 C32 C31 C30 1.4(7) . . . . ?
C35 C34 C33 P1 172.4(4) . . . . ?
C35 C34 C33 C38 0.7(7) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C31 C32 C27 C28 -0.8(8) . . . . ?
C31 C30 C29 C28 1.0(8) . . . . ?
C25 C20 C21 C22 -0.9(8) . . . . ?
C25 C24 C23 C22 0.1(8) . . . . ?
C33 P1 C20 C21 14.8(5) . . . . ?
C33 P1 C20 C25 -165.4(4) . . . . ?
C33 P1 C32 C27 84.4(4) . . . . ?
C33 P1 C32 C31 -92.5(4) . . . . ?
C33 C34 C35 C36 -2.0(7) . . . . ?
C33 C38 C37 C36 -1.5(8) . . . . ?
C51 P2 C45 C46 -81.4(4) . . . . ?
C51 P2 C45 C50 96.4(4) . . . . ?
C51 P2 C40 C39 -164.3(4) . . . . ?
C51 P2 C40 C41 12.8(5) . . . . ?
C51 C56 C55 C54 -0.8(9) . . . . ?
C10 N2 C6 C5 179.7(4) . . . . ?
C10 N2 C6 C7 0.6(7) . . . . ?
C10 C9 C8 C7 0.0(8) . . . . ?
C53 C54 C55 C56 2.1(9) . . . . ?
C54 C53 C52 C51 -0.8(7) . . . . ?
C7 C6 C5 N1 -171.6(4) . . . . ?
C7 C6 C5 C4 8.9(7) . . . . ?
C52 C51 C56 C55 -1.2(8) . . . . ?
C52 C53 C54 C55 -1.3(8) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C14 C13 C12 C11 -171.4(5) . . . . ?
C14 C19 C18 C17 0.5(10) . . . . ?
C24 C23 C22 C21 0.2(8) . . . . ?
C50 C45 C46 C47 2.1(7) . . . . ?
C30 C29 C28 C27 -0.5(9) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C8 C9 C10 N2 -1.8(8) . . . . ?
C15 C14 C13 C12 102.9(6) . . . . ?
C15 C14 C19 C18 -1.8(9) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C13 C14 C15 C16 -174.3(5) . . . . ?
C13 C14 C19 C18 174.3(6) . . . . ?
C37 C38 C33 P1 -170.2(4) . . . . ?
C37 C38 C33 C34 1.0(7) . . . . ?
C12 C11 C1 N1 146.6(5) . . . . ?
C12 C11 C1 C2 -34.3(7) . . . . ?
C56 C51 C52 C53 2.0(7) . . . . ?
C49 C48 C47 C46 1.6(8) . . . . ?
C19 C14 C15 C16 1.9(8) . . . . ?
C19 C14 C13 C12 -73.2(7) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?


_olex2_date_sample_data_collection 2022-08-29
_olex2_date_sample_submission    2022-08-29
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM148_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.014
_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 97.7
_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 111.5
_STOE_evaluation_LANA_max_2theta_desired 111.5
_STOE_evaluation_LANA_mean_redundancy 5.3
_STOE_evaluation_LANA_number_refls_after_OR 47846
_STOE_evaluation_LANA_number_refls_outliers 9339
_STOE_evaluation_LANA_number_refls_total 57185
_STOE_evaluation_LANA_number_refls_unique 9092
_STOE_evaluation_LANA_number_refls_written 47846
_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          10.3   22.3   34.3   46.3   58.3   70.3   82.3   94.3  106.3
#--------------------------------------
<Resolution>    6.38   3.29   2.23   1.65   1.37   1.16   1.02   0.92   0.85
N(total)         109    487   1076   4269  10319  10809  11669  11329   7118
<Redundancy>     2.0    2.0    2.2    4.4    7.6    6.5    5.9    5.2    3.8
Complet. [%%]    95.6   94.5   97.6   99.5  100.0  100.0  100.0   99.7   90.4
<I/sigma>       93.6   56.2   23.4   11.7    6.8    4.0    2.3    1.6    1.3
R(int)         0.023  0.035  0.045  0.092  0.101  0.136  0.215  0.289  0.340
#--------------------------------------
;
_STOE_measurement_identifier     MEM148_150K
_STOE_measurement_max_exposure_per_frame '15.0 s'
_STOE_measurement_mean_exposure_per_frame '13.9 s'
_STOE_measurement_min_exposure_per_frame '8.0 s'
_STOE_measurement_total_exposure_time '13.8 h'
_STOE_measurement_total_frame_number 3593
_STOE_measurement_total_run_number 28
_STOE_measurement_tube_power     '250 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_mem158_omol_150k
_database_code_depnum_ccdc_archive 'CCDC 2324367'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-23
_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
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H72 Cu N4, F6 P'
_chemical_formula_sum            'C52 H72 Cu F6 N4 P'
_chemical_formula_weight         961.64
_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'
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                   15.0492(4)
_cell_length_b                   12.3630(2)
_cell_length_c                   27.1473(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_volume                     5050.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123535
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.5781
_exptl_absorpt_correction_T_min  0.3814
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 30 0.1331
5 11 -30 0.0915
-6 30 -1 0.1623
4 -1 -30 0.0768
-15 1 4 0.4561
7 -30 -1 0.1463
6 13 30 0.2162
-1 -2 6 0.0854

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and acetone  by solvent layering'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.210
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.797
_diffrn_reflns_theta_min         2.936
_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 0.994
_diffrn_measurement_details      
;
 3952 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                8147
_reflns_number_total             9998
_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         0.676
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00141(9)
_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   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9998
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      0.988
_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+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C48 \\sim C51 \\sim C49 \\sim C52 \\sim C50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C53 \\sim C55 \\sim C57 \\sim C54 \\sim C56: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C48, C51, C49, C52, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C55, C57, C54, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H46A(0.65) H46B(0.65) H46C(0.35) H46D(0.35) C47(0.65) H47(0.65)
 C48(0.65) H48A(0.65) H48B(0.65) C52(0.65) H52A(0.65) H52B(0.65) C50(0.65)
 H50A(0.65) H50B(0.65) C49(0.65) H49A(0.65) H49B(0.65) C51(0.65) H51A(0.65)
 H51B(0.65) C53(0.35) H53A(0.35) H53B(0.35) C54(0.35) H54A(0.35) H54B(0.35)
 C56(0.35) H56A(0.35) H56B(0.35) C57(0.35) H57A(0.35) H57B(0.35) C55(0.35)
 H55A(0.35) H55B(0.35) C58(0.35) H58(0.35)
5.a Riding coordinates:
 C46(H46A,H46B), C46(H46C,H46D), C47(H47), C57(H57A,H57B), C58(H58)
5.b Ternary CH refined with riding coordinates:
 C21(H21), C39(H39), C13(H13)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B), C19(H19A,H19B), C37(H37A,H37B), C45(H45A,
 H45B), C12(H12A,H12B), C38(H38A,H38B), C40(H40A,H40B), C22(H22A,H22B),
 C44(H44A,H44B), C26(H26A,H26B), C23(H23A,H23B), C14(H14A,H14B), C41(H41A,H41B),
  C18(H18A,H18B), C25(H25A,H25B), C24(H24A,H24B), C43(H43A,H43B), C42(H42A,
 H42B), C15(H15A,H15B), C17(H17A,H17B), C16(H16A,H16B), C48(H48A,H48B),
 C52(H52A,H52B), C50(H50A,H50B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,H53B),
  C54(H54A,H54B), C56(H56A,H56B), C55(H55A,H55B)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C9(H9), C3(H3), C8(H8), C2(H2), C33(H33), C30(H30), C28(H28),
 C35(H35), C34(H34), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74728(4) 0.36498(5) 0.61151(2) 0.04317(19) Uani 1 1 d . . . . .
P1 P 0.73643(7) 0.88685(10) 0.41808(4) 0.0520(3) Uani 1 1 d . . . . .
F1 F 0.66473(17) 0.8607(3) 0.45954(10) 0.0680(8) Uani 1 1 d . . . . .
F4 F 0.80872(18) 0.8990(3) 0.46043(10) 0.0747(9) Uani 1 1 d . . . . .
F6 F 0.80910(19) 0.9145(3) 0.37799(11) 0.0755(9) Uani 1 1 d . . . . .
N2 N 0.8528(2) 0.2738(3) 0.58845(12) 0.0402(7) Uani 1 1 d . . . . .
F3 F 0.7617(2) 0.7631(3) 0.41412(13) 0.0851(10) Uani 1 1 d . . . . .
N3 N 0.7433(2) 0.4396(3) 0.67850(12) 0.0413(7) Uani 1 1 d . . . . .
N1 N 0.6786(2) 0.2347(3) 0.58677(12) 0.0403(7) Uani 1 1 d . . . . .
N4 N 0.7317(2) 0.5205(3) 0.58780(12) 0.0419(7) Uani 1 1 d . . . . .
F2 F 0.6638(2) 0.8729(4) 0.37669(11) 0.0965(13) Uani 1 1 d . . . . .
F5 F 0.7121(3) 1.0100(3) 0.42325(15) 0.1016(12) Uani 1 1 d . . . . .
C6 C 0.8277(3) 0.1767(3) 0.56921(14) 0.0411(8) Uani 1 1 d . . . . .
C5 C 0.7310(2) 0.1584(3) 0.56521(14) 0.0404(8) Uani 1 1 d . . . . .
C1 C 0.5893(3) 0.2215(3) 0.58607(15) 0.0438(9) Uani 1 1 d . . . . .
C10 C 0.9407(2) 0.2952(3) 0.59464(15) 0.0425(9) Uani 1 1 d . . . . .
C32 C 0.7349(3) 0.5942(3) 0.62498(15) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.7445(3) 0.3912(3) 0.72329(15) 0.0444(9) Uani 1 1 d . . . . .
C31 C 0.7376(3) 0.5486(3) 0.67536(15) 0.0439(9) Uani 1 1 d . . . . .
C7 C 0.8898(3) 0.0997(3) 0.55625(16) 0.0472(9) Uani 1 1 d . . . . .
H7 H 0.871362 0.032870 0.542362 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7286(3) 0.5550(3) 0.54065(15) 0.0450(9) Uani 1 1 d . . . . .
C4 C 0.6956(3) 0.0702(3) 0.54147(16) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.733362 0.019317 0.525704 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9645(3) 0.4050(3) 0.61344(16) 0.0480(9) Uani 1 1 d . . . . .
H11A H 1.021654 0.400630 0.631456 0.058 Uiso 1 1 calc R U . . .
H11B H 0.918430 0.429307 0.636939 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5183(3) 0.2781(3) 0.66523(15) 0.0468(9) Uani 1 1 d . . . . .
H20A H 0.492303 0.204709 0.667137 0.056 Uiso 1 1 calc R U . . .
H20B H 0.576525 0.275950 0.682223 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5341(3) 0.3057(4) 0.61096(16) 0.0484(10) Uani 1 1 d . . . . .
H19A H 0.476211 0.311805 0.593858 0.058 Uiso 1 1 calc R U . . .
H19B H 0.564512 0.376485 0.608622 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7221(3) 0.4700(4) 0.50128(15) 0.0490(10) Uani 1 1 d . . . . .
H37A H 0.755277 0.404904 0.511883 0.059 Uiso 1 1 calc R U . . .
H37B H 0.750040 0.497463 0.470732 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7569(3) 0.2715(3) 0.72414(16) 0.0467(9) Uani 1 1 d . . . . .
H45A H 0.732838 0.239786 0.693409 0.056 Uiso 1 1 calc R U . . .
H45B H 0.723641 0.240379 0.752213 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9729(3) 0.4885(3) 0.57180(16) 0.0491(10) Uani 1 1 d . . . . .
H12A H 1.020948 0.465391 0.549254 0.059 Uiso 1 1 calc R U . . .
H12B H 0.916801 0.489403 0.552737 0.059 Uiso 1 1 calc R U . . .
C46 C 0.8555(3) 0.2425(3) 0.72901(17) 0.0508(10) Uani 1 1 d . . . . .
H46A H 0.879224 0.279792 0.757575 0.061 Uiso 0.65 1 d R U P A 1
H46B H 0.886354 0.266742 0.699665 0.061 Uiso 0.65 1 d R U P A 1
H46C H 0.871884 0.250382 0.763385 0.061 Uiso 0.35 1 d R U P B 2
H46D H 0.889204 0.293413 0.709285 0.061 Uiso 0.35 1 d R U P B 2
C21 C 0.4575(3) 0.3562(3) 0.69307(16) 0.0479(9) Uani 1 1 d . . . . .
H21 H 0.398211 0.356375 0.676444 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0044(3) 0.2191(4) 0.58276(17) 0.0512(10) Uani 1 1 d . . . . .
H9 H 1.065509 0.234817 0.587801 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6253(3) 0.4389(4) 0.49049(16) 0.0494(10) Uani 1 1 d . . . . .
H38A H 0.594566 0.425890 0.522151 0.059 Uiso 1 1 calc R U . . .
H38B H 0.595613 0.500803 0.474200 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6045(3) 0.0560(4) 0.54072(17) 0.0519(10) Uani 1 1 d . . . . .
H3 H 0.578906 -0.004540 0.524535 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6145(3) 0.3391(4) 0.45805(16) 0.0502(10) Uani 1 1 d . . . . .
H39 H 0.648817 0.278881 0.473676 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9793(3) 0.1206(4) 0.56362(18) 0.0522(10) Uani 1 1 d . . . . .
H8 H 1.022748 0.067751 0.555586 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9928(3) 0.6034(4) 0.58955(17) 0.0505(10) Uani 1 1 d . . . . .
H13 H 0.949039 0.621828 0.615965 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5514(3) 0.1315(4) 0.56392(17) 0.0519(10) Uani 1 1 d . . . . .
H2 H 0.488849 0.121763 0.564693 0.062 Uiso 1 1 calc R U . . .
C40 C 0.6513(3) 0.3557(4) 0.40647(16) 0.0527(10) Uani 1 1 d . . . . .
H40A H 0.715119 0.374759 0.408704 0.063 Uiso 1 1 calc R U . . .
H40B H 0.619890 0.416725 0.390535 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7364(3) 0.7039(3) 0.61507(17) 0.0521(10) Uani 1 1 d . . . . .
H33 H 0.739687 0.754669 0.641298 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7331(3) 0.6115(4) 0.71735(17) 0.0546(11) Uani 1 1 d . . . . .
H30 H 0.730003 0.688005 0.714641 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7387(3) 0.4522(4) 0.76586(16) 0.0558(11) Uani 1 1 d . . . . .
H28 H 0.738573 0.417424 0.797057 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4918(3) 0.4714(4) 0.69430(18) 0.0536(10) Uani 1 1 d . . . . .
H22A H 0.496697 0.499024 0.660192 0.064 Uiso 1 1 calc R U . . .
H22B H 0.551916 0.472202 0.709141 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7290(3) 0.6641(4) 0.52957(18) 0.0571(11) Uani 1 1 d . . . . .
H35 H 0.726217 0.687192 0.496221 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5180(3) 0.3035(4) 0.45488(18) 0.0587(11) Uani 1 1 d . . . . .
H44A H 0.482247 0.361944 0.439718 0.070 Uiso 1 1 calc R U . . .
H44B H 0.494865 0.290631 0.488491 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4451(3) 0.3160(4) 0.74550(17) 0.0566(11) Uani 1 1 d . . . . .
H26A H 0.503908 0.310649 0.761653 0.068 Uiso 1 1 calc R U . . .
H26B H 0.418952 0.242515 0.744538 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7332(3) 0.7393(4) 0.56687(18) 0.0585(12) Uani 1 1 d . . . . .
H34 H 0.733958 0.814489 0.559563 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4309(3) 0.5455(4) 0.72383(19) 0.0614(12) Uani 1 1 d . . . . .
H23A H 0.456280 0.619319 0.724614 0.074 Uiso 1 1 calc R U . . .
H23B H 0.372043 0.549397 0.707563 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0857(3) 0.6129(4) 0.61135(19) 0.0604(12) Uani 1 1 d . . . . .
H14A H 1.129800 0.589929 0.586414 0.072 Uiso 1 1 calc R U . . .
H14B H 1.090865 0.563476 0.639922 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7331(4) 0.5634(4) 0.76324(17) 0.0613(12) Uani 1 1 d . . . . .
H29 H 0.729371 0.605854 0.792319 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6407(3) 0.2540(4) 0.37480(18) 0.0603(12) Uani 1 1 d . . . . .
H41A H 0.661689 0.269399 0.340970 0.072 Uiso 1 1 calc R U . . .
H41B H 0.678101 0.195436 0.388538 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9819(4) 0.6852(4) 0.54809(18) 0.0614(12) Uani 1 1 d . . . . .
H18A H 1.023171 0.666838 0.520994 0.074 Uiso 1 1 calc R U . . .
H18B H 0.920526 0.681045 0.535024 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3853(4) 0.3893(4) 0.7762(2) 0.0645(13) Uani 1 1 d . . . . .
H25A H 0.324236 0.387798 0.762619 0.077 Uiso 1 1 calc R U . . .
H25B H 0.382990 0.362086 0.810471 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4196(4) 0.5043(4) 0.77609(19) 0.0637(12) Uani 1 1 d . . . . .
H24A H 0.477475 0.507226 0.793432 0.076 Uiso 1 1 calc R U . . .
H24B H 0.377395 0.551461 0.793974 0.076 Uiso 1 1 calc R U . . .
C43 C 0.5083(4) 0.2006(4) 0.42444(19) 0.0645(13) Uani 1 1 d . . . . .
H43A H 0.540475 0.140769 0.440856 0.077 Uiso 1 1 calc R U . . .
H43B H 0.444755 0.180487 0.422319 0.077 Uiso 1 1 calc R U . . .
C42 C 0.5452(4) 0.2167(4) 0.37281(19) 0.0654(13) Uani 1 1 d . . . . .
H42A H 0.541613 0.147719 0.354377 0.078 Uiso 1 1 calc R U . . .
H42B H 0.508979 0.271085 0.355134 0.078 Uiso 1 1 calc R U . . .
C15 C 1.1068(4) 0.7279(4) 0.6279(2) 0.0698(14) Uani 1 1 d . . . . .
H15A H 1.067816 0.747489 0.655829 0.084 Uiso 1 1 calc R U . . .
H15B H 1.169144 0.731291 0.639480 0.084 Uiso 1 1 calc R U . . .
C17 C 1.0003(4) 0.7999(4) 0.5654(2) 0.0724(15) Uani 1 1 d . . . . .
H17A H 0.956582 0.820364 0.590964 0.087 Uiso 1 1 calc R U . . .
H17B H 0.993621 0.850523 0.537372 0.087 Uiso 1 1 calc R U . . .
C16 C 1.0937(4) 0.8090(5) 0.5863(2) 0.0804(17) Uani 1 1 d . . . . .
H16A H 1.103454 0.883221 0.598951 0.096 Uiso 1 1 calc R U . . .
H16B H 1.137638 0.795182 0.559981 0.096 Uiso 1 1 calc R U . . .
C47 C 0.8715(6) 0.1215(7) 0.7349(3) 0.0446(18) Uani 0.65 1 d . . P C 1
H47 H 0.834799 0.094201 0.761985 0.054 Uiso 0.65 1 d R U P C 1
C48 C 0.8478(5) 0.0618(6) 0.6883(3) 0.0546(16) Uani 0.65 1 d . U P C 1
H48A H 0.879482 0.095507 0.660269 0.066 Uiso 0.65 1 calc R U P C 1
H48B H 0.783232 0.069304 0.682190 0.066 Uiso 0.65 1 calc R U P C 1
C52 C 0.9716(5) 0.1043(7) 0.7467(3) 0.0575(19) Uani 0.65 1 d . U P C 1
H52A H 1.007977 0.139179 0.720807 0.069 Uiso 0.65 1 calc R U P C 1
H52B H 0.985985 0.139209 0.778516 0.069 Uiso 0.65 1 calc R U P C 1
C50 C 0.9680(7) -0.0743(9) 0.7019(4) 0.069(2) Uani 0.65 1 d . U P C 1
H50A H 1.004531 -0.047294 0.674260 0.083 Uiso 0.65 1 calc R U P C 1
H50B H 0.979461 -0.152738 0.705605 0.083 Uiso 0.65 1 calc R U P C 1
C49 C 0.8712(6) -0.0566(6) 0.6904(3) 0.067(2) Uani 0.65 1 d . U P C 1
H49A H 0.834552 -0.092185 0.716020 0.080 Uiso 0.65 1 calc R U P C 1
H49B H 0.856901 -0.090657 0.658385 0.080 Uiso 0.65 1 calc R U P C 1
C51 C 0.9949(6) -0.0157(7) 0.7494(3) 0.066(2) Uani 0.65 1 d . U P C 1
H51A H 0.963807 -0.048941 0.777769 0.079 Uiso 0.65 1 calc R U P C 1
H51B H 1.059610 -0.023935 0.754740 0.079 Uiso 0.65 1 calc R U P C 1
C53 C 0.9804(10) 0.1029(13) 0.7148(8) 0.067(4) Uani 0.35 1 d . U P C 2
H53A H 1.001850 0.117401 0.748674 0.081 Uiso 0.35 1 calc R U P C 2
H53B H 1.011059 0.153618 0.692284 0.081 Uiso 0.35 1 calc R U P C 2
C54 C 1.0041(12) -0.0139(16) 0.7005(8) 0.080(5) Uani 0.35 1 d . U P C 2
H54A H 0.986912 -0.027009 0.665757 0.096 Uiso 0.35 1 calc R U P C 2
H54B H 1.069044 -0.024667 0.703396 0.096 Uiso 0.35 1 calc R U P C 2
C56 C 0.8564(11) -0.0751(13) 0.7321(8) 0.077(4) Uani 0.35 1 d . U P C 2
H56A H 0.828299 -0.125037 0.755931 0.092 Uiso 0.35 1 calc R U P C 2
H56B H 0.833336 -0.092756 0.698864 0.092 Uiso 0.35 1 calc R U P C 2
C57 C 0.8316(10) 0.0415(12) 0.7451(6) 0.066(4) Uani 0.35 1 d . U P C 2
H57A H 0.849804 0.053020 0.778953 0.079 Uiso 0.35 1 d R U P C 2
H57B H 0.768034 0.052840 0.742163 0.079 Uiso 0.35 1 d R U P C 2
C55 C 0.9572(12) -0.0917(16) 0.7329(10) 0.080(5) Uani 0.35 1 d . U P C 2
H55A H 0.979101 -0.083151 0.767096 0.096 Uiso 0.35 1 calc R U P C 2
H55B H 0.970993 -0.166361 0.722136 0.096 Uiso 0.35 1 calc R U P C 2
C58 C 0.8845(12) 0.1223(16) 0.7125(8) 0.060(6) Uani 0.35 1 d . . P C 2
H58 H 0.865702 0.110205 0.678384 0.072 Uiso 0.35 1 d R U P C 2


_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 N2 2.046(3) . ?
Cu1 N3 2.040(3) . ?
Cu1 N1 2.028(3) . ?
Cu1 N4 2.041(3) . ?
P1 F1 1.593(3) . ?
P1 F4 1.589(3) . ?
P1 F6 1.581(3) . ?
P1 F3 1.580(3) . ?
P1 F2 1.577(3) . ?
P1 F5 1.572(4) . ?
N2 C6 1.362(5) . ?
N2 C10 1.359(5) . ?
N3 C27 1.355(5) . ?
N3 C31 1.353(5) . ?
N1 C5 1.363(5) . ?
N1 C1 1.354(5) . ?
N4 C32 1.360(5) . ?
N4 C36 1.350(5) . ?
C6 C5 1.476(5) . ?
C6 C7 1.380(5) . ?
C5 C4 1.375(5) . ?
C1 C19 1.493(6) . ?
C1 C2 1.386(6) . ?
C10 C11 1.493(6) . ?
C10 C9 1.381(6) . ?
C32 C31 1.480(6) . ?
C32 C33 1.384(6) . ?
C27 C45 1.492(6) . ?
C27 C28 1.383(6) . ?
C31 C30 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C36 C37 1.501(6) . ?
C36 C35 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.531(6) . ?
C20 C21 1.530(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(6) . ?
C46 H46A 0.9701 . ?
C46 H46B 0.9699 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
C46 C47 1.523(10) . ?
C46 C58 1.61(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.514(6) . ?
C21 C26 1.520(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.525(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.381(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.521(6) . ?
C39 C44 1.519(6) . ?
C8 H8 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(6) . ?
C13 C18 1.522(6) . ?
C2 H2 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.531(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.524(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.525(6) . ?
C34 H34 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(7) . ?
C29 H29 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.519(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.513(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.521(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.519(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 H47 0.9802 . ?
C47 C48 1.507(11) . ?
C47 C52 1.555(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.507(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.526(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.505(13) . ?
C50 C51 1.533(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.54(2) . ?
C53 C58 1.47(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.48(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.53(2) . ?
C56 C55 1.53(2) . ?
C57 H57A 0.9701 . ?
C57 H57B 0.9698 . ?
C57 C58 1.554(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 H58 0.9801 . ?

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
N3 Cu1 N2 123.05(13) . . ?
N3 Cu1 N4 81.47(13) . . ?
N1 Cu1 N2 81.77(13) . . ?
N1 Cu1 N3 129.71(13) . . ?
N1 Cu1 N4 125.82(13) . . ?
N4 Cu1 N2 120.77(13) . . ?
F4 P1 F1 88.38(16) . . ?
F6 P1 F1 178.46(19) . . ?
F6 P1 F4 90.23(16) . . ?
F3 P1 F1 90.87(18) . . ?
F3 P1 F4 88.7(2) . . ?
F3 P1 F6 89.77(19) . . ?
F2 P1 F1 90.66(17) . . ?
F2 P1 F4 178.8(2) . . ?
F2 P1 F6 90.74(17) . . ?
F2 P1 F3 90.7(2) . . ?
F5 P1 F1 88.56(19) . . ?
F5 P1 F4 90.2(2) . . ?
F5 P1 F6 90.8(2) . . ?
F5 P1 F3 178.7(2) . . ?
F5 P1 F2 90.4(2) . . ?
C6 N2 Cu1 112.9(2) . . ?
C10 N2 Cu1 127.6(3) . . ?
C10 N2 C6 119.2(3) . . ?
C27 N3 Cu1 126.8(3) . . ?
C31 N3 Cu1 113.3(3) . . ?
C31 N3 C27 119.8(4) . . ?
C5 N1 Cu1 113.3(2) . . ?
C1 N1 Cu1 127.4(3) . . ?
C1 N1 C5 119.1(3) . . ?
C32 N4 Cu1 113.1(3) . . ?
C36 N4 Cu1 126.9(3) . . ?
C36 N4 C32 119.6(4) . . ?
N2 C6 C5 115.8(3) . . ?
N2 C6 C7 121.2(4) . . ?
C7 C6 C5 122.9(4) . . ?
N1 C5 C6 115.7(3) . . ?
N1 C5 C4 121.7(4) . . ?
C4 C5 C6 122.6(4) . . ?
N1 C1 C19 117.5(4) . . ?
N1 C1 C2 120.7(4) . . ?
C2 C1 C19 121.8(4) . . ?
N2 C10 C11 116.9(3) . . ?
N2 C10 C9 120.9(4) . . ?
C9 C10 C11 122.1(4) . . ?
N4 C32 C31 115.6(3) . . ?
N4 C32 C33 120.9(4) . . ?
C33 C32 C31 123.5(4) . . ?
N3 C27 C45 117.0(4) . . ?
N3 C27 C28 120.5(4) . . ?
C28 C27 C45 122.4(4) . . ?
N3 C31 C32 116.1(4) . . ?
N3 C31 C30 120.8(4) . . ?
C30 C31 C32 123.2(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
N4 C36 C37 117.2(4) . . ?
N4 C36 C35 120.9(4) . . ?
C35 C36 C37 121.9(4) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.3(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H20A C20 H20B 107.5 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C21 C20 C19 115.4(4) . . ?
C1 C19 C20 111.6(4) . . ?
C1 C19 H19A 109.3 . . ?
C1 C19 H19B 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 C38 111.9(3) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C27 C45 H45A 109.5 . . ?
C27 C45 H45B 109.5 . . ?
C27 C45 C46 110.8(4) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.1(4) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C45 C46 H46A 108.2 . . ?
C45 C46 H46B 108.7 . . ?
C45 C46 H46C 107.7 . . ?
C45 C46 H46D 107.9 . . ?
C45 C46 C58 117.0(8) . . ?
H46A C46 H46B 109.5 . . ?
H46C C46 H46D 109.5 . . ?
C47 C46 C45 113.0(5) . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 108.3 . . ?
C58 C46 H46C 106.9 . . ?
C58 C46 H46D 107.7 . . ?
C20 C21 H21 108.2 . . ?
C22 C21 C20 113.6(3) . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C26 109.2(4) . . ?
C26 C21 C20 109.3(4) . . ?
C26 C21 H21 108.2 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.5(4) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C38 C39 H39 107.6 . . ?
C40 C39 C38 112.5(4) . . ?
C40 C39 H39 107.6 . . ?
C44 C39 C38 111.6(4) . . ?
C44 C39 H39 107.6 . . ?
C44 C39 C40 109.7(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C12 C13 H13 108.0 . . ?
C14 C13 C12 111.9(4) . . ?
C14 C13 H13 108.0 . . ?
C18 C13 C12 111.3(4) . . ?
C18 C13 H13 108.0 . . ?
C18 C13 C14 109.6(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.6(4) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C39 C44 C43 111.3(4) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C21 C26 H26A 109.0 . . ?
C21 C26 H26B 109.0 . . ?
C21 C26 C25 113.0(4) . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.0(4) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.1(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 C30 118.4(4) . . ?
C28 C29 H29 120.8 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 111.7(4) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C13 111.8(4) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 C26 110.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 C23 110.8(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 C44 110.8(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C41 C42 C43 110.8(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.7(4) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 C16 110.7(5) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 C15 110.3(4) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C46 C47 H47 109.2 . . ?
C46 C47 C52 108.0(7) . . ?
C48 C47 C46 110.8(7) . . ?
C48 C47 H47 109.2 . . ?
C48 C47 C52 109.5(7) . . ?
C52 C47 H47 110.1 . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C47 C48 C49 112.9(7) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C52 H52A 109.3 . . ?
C47 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C51 C52 C47 111.5(7) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C51 111.1(7) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 C48 112.0(7) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C52 C51 C50 111.0(7) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C58 C53 H53A 109.3 . . ?
C58 C53 H53B 109.3 . . ?
C58 C53 C54 111.8(15) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.4(16) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C55 C56 C57 111.4(14) . . ?
C56 C57 H57A 106.7 . . ?
C56 C57 H57B 111.0 . . ?
C56 C57 C58 110.5(15) . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 111.5 . . ?
C54 C55 C56 112.1(16) . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C46 C58 H58 109.0 . . ?
C53 C58 C46 114.0(16) . . ?
C53 C58 C57 112.1(15) . . ?
C53 C58 H58 107.3 . . ?
C57 C58 C46 107.2(12) . . ?
C57 C58 H58 107.0 . . ?

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 N2 C6 C5 4.2(4) . . . . ?
Cu1 N2 C6 C7 -173.4(3) . . . . ?
Cu1 N2 C10 C11 -10.2(5) . . . . ?
Cu1 N2 C10 C9 171.4(3) . . . . ?
Cu1 N3 C27 C45 5.0(5) . . . . ?
Cu1 N3 C27 C28 -178.0(3) . . . . ?
Cu1 N3 C31 C32 0.2(5) . . . . ?
Cu1 N3 C31 C30 179.1(3) . . . . ?
Cu1 N1 C5 C6 7.4(4) . . . . ?
Cu1 N1 C5 C4 -172.8(3) . . . . ?
Cu1 N1 C1 C19 -7.2(5) . . . . ?
Cu1 N1 C1 C2 174.2(3) . . . . ?
Cu1 N4 C32 C31 -7.3(4) . . . . ?
Cu1 N4 C32 C33 172.0(3) . . . . ?
Cu1 N4 C36 C37 10.0(5) . . . . ?
Cu1 N4 C36 C35 -171.8(3) . . . . ?
N2 C6 C5 N1 -7.9(5) . . . . ?
N2 C6 C5 C4 172.3(4) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
N2 C10 C11 C12 -86.4(5) . . . . ?
N2 C10 C9 C8 1.0(7) . . . . ?
N3 C27 C45 C46 92.2(4) . . . . ?
N3 C27 C28 C29 -1.1(7) . . . . ?
N3 C31 C30 C29 -1.0(7) . . . . ?
N1 C5 C4 C3 -2.2(6) . . . . ?
N1 C1 C19 C20 -90.0(5) . . . . ?
N1 C1 C2 C3 -2.3(7) . . . . ?
N4 C32 C31 N3 4.8(5) . . . . ?
N4 C32 C31 C30 -174.1(4) . . . . ?
N4 C32 C33 C34 1.1(7) . . . . ?
N4 C36 C37 C38 87.4(5) . . . . ?
N4 C36 C35 C34 0.6(7) . . . . ?
C6 N2 C10 C11 176.9(3) . . . . ?
C6 N2 C10 C9 -1.5(6) . . . . ?
C6 C5 C4 C3 177.6(4) . . . . ?
C6 C7 C8 C9 -1.5(7) . . . . ?
C5 N1 C1 C19 178.8(4) . . . . ?
C5 N1 C1 C2 0.2(6) . . . . ?
C5 C6 C7 C8 -176.4(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C1 N1 C5 C6 -177.7(3) . . . . ?
C1 N1 C5 C4 2.1(6) . . . . ?
C10 N2 C6 C5 178.1(3) . . . . ?
C10 N2 C6 C7 0.4(6) . . . . ?
C10 C11 C12 C13 177.1(4) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C32 N4 C36 C37 -178.0(4) . . . . ?
C32 N4 C36 C35 0.1(6) . . . . ?
C32 C31 C30 C29 177.9(4) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C27 N3 C31 C32 -178.8(3) . . . . ?
C27 N3 C31 C30 0.1(6) . . . . ?
C27 C45 C46 C47 174.6(5) . . . . ?
C27 C45 C46 C58 -160.0(8) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C31 N3 C27 C45 -176.1(4) . . . . ?
C31 N3 C27 C28 0.9(6) . . . . ?
C31 C32 C33 C34 -179.7(4) . . . . ?
C31 C30 C29 C28 0.7(8) . . . . ?
C7 C6 C5 N1 169.7(4) . . . . ?
C7 C6 C5 C4 -10.1(6) . . . . ?
C36 N4 C32 C31 179.7(4) . . . . ?
C36 N4 C32 C33 -1.0(6) . . . . ?
C36 C37 C38 C39 -169.2(4) . . . . ?
C36 C35 C34 C33 -0.5(8) . . . . ?
C4 C3 C2 C1 2.1(7) . . . . ?
C11 C10 C9 C8 -177.3(4) . . . . ?
C11 C12 C13 C14 68.5(5) . . . . ?
C11 C12 C13 C18 -168.6(4) . . . . ?
C20 C21 C22 C23 -178.1(4) . . . . ?
C20 C21 C26 C25 179.9(4) . . . . ?
C19 C1 C2 C3 179.2(4) . . . . ?
C19 C20 C21 C22 -60.1(5) . . . . ?
C19 C20 C21 C26 177.6(4) . . . . ?
C37 C36 C35 C34 178.7(4) . . . . ?
C37 C38 C39 C40 -64.3(5) . . . . ?
C37 C38 C39 C44 171.8(4) . . . . ?
C45 C27 C28 C29 175.7(4) . . . . ?
C45 C46 C47 C48 67.8(7) . . . . ?
C45 C46 C47 C52 -172.3(5) . . . . ?
C45 C46 C58 C53 175.8(12) . . . . ?
C45 C46 C58 C57 -59.5(16) . . . . ?
C12 C13 C14 C15 178.5(4) . . . . ?
C12 C13 C18 C17 179.3(4) . . . . ?
C46 C47 C48 C49 174.2(6) . . . . ?
C46 C47 C52 C51 -175.8(6) . . . . ?
C21 C20 C19 C1 -176.3(4) . . . . ?
C21 C22 C23 C24 57.5(6) . . . . ?
C21 C26 C25 C24 -55.2(6) . . . . ?
C9 C10 C11 C12 92.0(5) . . . . ?
C38 C39 C40 C41 179.3(4) . . . . ?
C38 C39 C44 C43 -177.3(4) . . . . ?
C39 C40 C41 C42 55.2(5) . . . . ?
C39 C44 C43 C42 -57.7(6) . . . . ?
C13 C14 C15 C16 -54.8(6) . . . . ?
C13 C18 C17 C16 58.2(6) . . . . ?
C2 C1 C19 C20 88.6(5) . . . . ?
C40 C39 C44 C43 57.3(5) . . . . ?
C40 C41 C42 C43 -54.5(6) . . . . ?
C33 C32 C31 N3 -174.5(4) . . . . ?
C33 C32 C31 C30 6.6(7) . . . . ?
C28 C27 C45 C46 -84.8(5) . . . . ?
C22 C21 C26 C25 55.0(5) . . . . ?
C22 C23 C24 C25 -56.2(6) . . . . ?
C35 C36 C37 C38 -90.7(5) . . . . ?
C44 C39 C40 C41 -55.8(5) . . . . ?
C44 C43 C42 C41 55.7(6) . . . . ?
C26 C21 C22 C23 -55.8(5) . . . . ?
C26 C25 C24 C23 54.7(6) . . . . ?
C14 C13 C18 C17 -56.4(6) . . . . ?
C14 C15 C16 C17 54.9(6) . . . . ?
C18 C13 C14 C15 54.6(5) . . . . ?
C18 C17 C16 C15 -56.4(6) . . . . ?
C47 C48 C49 C50 -56.1(10) . . . . ?
C47 C52 C51 C50 55.3(11) . . . . ?
C48 C47 C52 C51 -55.0(9) . . . . ?
C52 C47 C48 C49 55.1(10) . . . . ?
C49 C50 C51 C52 -54.8(12) . . . . ?
C51 C50 C49 C48 54.6(12) . . . . ?
C53 C54 C55 C56 56(2) . . . . ?
C54 C53 C58 C46 178.0(14) . . . . ?
C54 C53 C58 C57 56(2) . . . . ?
C56 C57 C58 C46 -179.2(13) . . . . ?
C56 C57 C58 C53 -53(2) . . . . ?
C57 C56 C55 C54 -55(3) . . . . ?
C55 C56 C57 C58 52(2) . . . . ?
C58 C53 C54 C55 -58(2) . . . . ?


_olex2_date_sample_data_collection 2022-09-22
_olex2_date_sample_submission    2022-09-05
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM158
_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 99.3
_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 145.7
_STOE_evaluation_LANA_max_2theta_desired 145.7
_STOE_evaluation_LANA_mean_redundancy 10.4
_STOE_evaluation_LANA_number_refls_after_OR 104238
_STOE_evaluation_LANA_number_refls_outliers 28070
_STOE_evaluation_LANA_number_refls_total 132308
_STOE_evaluation_LANA_number_refls_unique 10003
_STOE_evaluation_LANA_number_refls_written 104238
_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          13.3   28.9   44.5   60.1   75.7   91.3  106.9  122.5  138.1
#--------------------------------------
<Resolution>    5.45   2.94   2.01   1.49   1.25   1.08   0.95   0.88   0.83
N(total)         283   1704   4895  14233  26569  29124  21416  22358  11726
<Redundancy>     2.9    4.1    5.5   10.5   15.1   14.1    9.1   10.4    6.9
Complet. [%%]    97.1  100.0  100.0  100.0  100.0  100.0  100.0  100.0   95.5
<I/sigma>      251.4   79.1   44.9   23.1   15.6   10.1    6.7    3.7    1.9
R(int)         0.020  0.032  0.032  0.039  0.042  0.053  0.105  0.245  0.374
#--------------------------------------
;
_STOE_measurement_identifier     MEM158_omol_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 '6.4 h'
_STOE_measurement_total_frame_number 3952
_STOE_measurement_total_run_number 37
_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_mem146_150k
_database_code_depnum_ccdc_archive 'CCDC 2324369'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
marco.meyer@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H52 Cu N2 O P2, F6 P, 0.75(C4 H10 O), 0.375[C4H10O1]'
_chemical_formula_sum            'C66.50 H63.25 Cu F6 N2 O2.13 P3'
_chemical_formula_weight         1194.97
_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'
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                   18.1906(3)
_cell_length_b                   18.7096(3)
_cell_length_c                   18.9000(3)
_cell_angle_alpha                85.9700(10)
_cell_angle_beta                 66.9620(10)
_cell_angle_gamma                89.8750(10)
_cell_volume                     5902.51(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    113723
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.93
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.4213
_exptl_absorpt_correction_T_min  0.1270
_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    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2485
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 7 30 1.1337
6 0 1 0.3748
15 -13 14 0.2333
-25 18 -30 0.1874
-6 -1 -2 0.4633

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          0.190
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            123971
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.231
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
 3646 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                15721
_reflns_number_total             22922
_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 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00355(16)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         22922
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1074
_refine_ls_restrained_S_all      1.045
_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)+(0.1000P)²+23.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2775
_refine_special_details          
;
Solvent mask had to be used to treat part of the solvent region.
All of the numbers and formulae take that into account.
;
_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. Restrained distances
 C126-C125 \\sim C128-C127 \\sim C131-C132 \\sim C130-C129
 with sigma of 0.02
 O3-C125 \\sim O3-C127 \\sim O4-C129 \\sim O4-C131
 with sigma of 0.02
 P6-F3 \\sim P6-F7 \\sim P6-F2 \\sim P6-F9 \\sim P6-F5 \\sim P6-F11
 with sigma of 0.02
 F3-F7 \\sim F3-F2 \\sim F3-F9 \\sim F3-F11 \\sim F7-F2 \\sim F7-F9 \\sim F7-F5
\\sim F2-F5 \\sim F2-F11 \\sim F9-
 F5 \\sim F9-F11 \\sim F5-F11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C130) = Uanis(C129) = Uanis(C131) = Uanis(C132)
4. Others
 Fixed Sof: O3(0.75) C126(0.75) H12C(0.75) H12D(0.75) H12E(0.75) C125(0.75)
 H12F(0.75) H12G(0.75) C127(0.75) H12H(0.75) H12I(0.75) C128(0.75) H12J(0.75)
 H12K(0.75) H12L(0.75) O4(0.75) C131(0.75) H13A(0.75) H13B(0.75) C132(0.75)
 H13C(0.75) H13D(0.75) H13E(0.75) C129(0.75) H12M(0.75) H12N(0.75) C130(0.75)
 H13F(0.75) H13G(0.75) H13H(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C12(H12A,H12B), C82(H82A,H82B), C73(H73A,H73B), C11(H11A,
 H11B), C19(H19A,H19B), C74(H74A,H74B), C20(H20A,H20B), C125(H12F,H12G),
 C127(H12H,H12I), C131(H13A,H13B), C129(H12M,H12N)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C47(H47), C90(H90), C106(H106), C108(H108), C71(H71), C30(H30),
 C69(H69), C111(H111), C121(H121), C80(H80), C124(H124), C49(H49), C52(H52),
 C40(H40), C123(H123), C105(H105), C43(H43), C32(H32), C84(H84), C79(H79),
 C110(H110), C48(H48), C34(H34), C7(H7), C98(H98), C114(H114), C97(H97),
 C96(H96), C38(H38), C109(H109), C44(H44), C70(H70), C117(H117), C86(H86),
 C66(H66), C104(H104), C42(H42), C94(H94), C14(H14), C100(H100), C122(H122),
 C29(H29), C77(H77), C55(H55), C76(H76), C85(H85), C120(H120), C103(H103),
 C53(H53), C31(H31), C115(H115), C18(H18), C37(H37), C41(H41), C60(H60),
 C58(H58), C56(H56), C99(H99), C118(H118), C116(H116), C8(H8), C65(H65),
 C54(H54), C62(H62), C16(H16), C9(H9), C78(H78), C59(H59), C88(H88), C64(H64),
 C22(H22), C26(H26), C15(H15), C17(H17), C87(H87), C2(H2), C24(H24), C4(H4),
 C25(H25), C23(H23), C3(H3), C93(H93), C92(H92), C91(H91), C36(H36), C35(H35),
 C61(H61)
5.c Idealised Me refined as rotating group:
 C126(H12C,H12D,H12E), C128(H12J,H12K,H12L), C132(H13C,H13D,H13E), C130(H13F,
 H13G,H13H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu2 Cu 0.26197(5) 0.54941(4) 0.80777(4) 0.0524(2) Uani 1 1 d . . . . .
Cu1 Cu 0.21243(5) 0.88925(5) 0.32962(5) 0.0547(2) Uani 1 1 d . . . . .
P2 P 0.08597(9) 0.84892(8) 0.37358(8) 0.0536(3) Uani 1 1 d . . . . .
P4 P 0.39590(8) 0.51962(8) 0.76137(8) 0.0527(3) Uani 1 1 d . . . . .
P1 P 0.29696(9) 0.85689(9) 0.20923(8) 0.0560(4) Uani 1 1 d . . . . .
P3 P 0.21484(8) 0.60024(8) 0.72418(8) 0.0525(3) Uani 1 1 d . . . . .
P5 P 0.61477(11) 0.86863(10) 0.43078(10) 0.0660(4) Uani 1 1 d . . . . .
P6 P 0.75804(11) 0.64378(10) 0.79175(11) 0.0738(5) Uani 1 1 d D . . . .
F1 F 0.5791(2) 0.8922(2) 0.3690(2) 0.0709(9) Uani 1 1 d . . . . .
O2 O 0.3832(2) 0.6417(2) 0.6522(2) 0.0539(9) Uani 1 1 d . . . . .
O1 O 0.1289(2) 0.8751(2) 0.2098(2) 0.0553(9) Uani 1 1 d . . . . .
F4 F 0.5628(2) 0.9262(2) 0.4858(2) 0.0781(11) Uani 1 1 d . . . . .
F6 F 0.6495(3) 0.8434(2) 0.4942(3) 0.0908(13) Uani 1 1 d . . . . .
F8 F 0.5436(3) 0.8106(2) 0.4698(2) 0.0863(12) Uani 1 1 d . . . . .
F10 F 0.6857(2) 0.9254(3) 0.3937(3) 0.0994(14) Uani 1 1 d . . . . .
F12 F 0.6662(3) 0.8111(3) 0.3766(3) 0.1012(15) Uani 1 1 d . . . . .
N1 N 0.2399(3) 0.9967(3) 0.3340(3) 0.0624(12) Uani 1 1 d . . . . .
N3 N 0.2073(3) 0.4595(3) 0.8832(3) 0.0537(11) Uani 1 1 d . . . . .
N4 N 0.2466(3) 0.5907(3) 0.9116(3) 0.0546(11) Uani 1 1 d . . . . .
F3 F 0.8134(3) 0.6188(3) 0.7114(2) 0.1110(17) Uani 1 1 d D . . . .
C50 C 0.1123(3) 0.7547(4) 0.1773(3) 0.0600(15) Uani 1 1 d . . . . .
H50 H 0.128634 0.769933 0.125381 0.072 Uiso 1 1 calc R U . . .
C72 C 0.2687(4) 0.6569(3) 0.9212(3) 0.0557(13) Uani 1 1 d . . . . .
C47 C 0.0620(3) 0.7106(3) 0.3334(4) 0.0604(14) Uani 1 1 d . . . . .
H47 H 0.045165 0.695509 0.385393 0.073 Uiso 1 1 calc R U . . .
C107 C 0.4599(3) 0.6365(3) 0.6527(3) 0.0543(13) Uani 1 1 d . . . . .
C83 C 0.1464(3) 0.3422(3) 0.6905(4) 0.0590(14) Uani 1 1 d . . . . .
N2 N 0.2794(3) 0.8751(3) 0.3963(3) 0.0581(12) Uani 1 1 d . . . . .
C28 C 0.1907(4) 0.8912(3) 0.1372(3) 0.0574(14) Uani 1 1 d . . . . .
F7 F 0.7692(3) 0.5701(3) 0.8318(3) 0.1120(17) Uani 1 1 d D . . . .
C90 C 0.0848(4) 0.5899(3) 0.6796(4) 0.0609(14) Uani 1 1 d . . . . .
H90 H 0.116029 0.617315 0.634814 0.073 Uiso 1 1 calc R U . . .
C106 C 0.2636(4) 0.5312(3) 0.5851(3) 0.0563(13) Uani 1 1 d . . . . .
H106 H 0.210454 0.516788 0.599775 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2699(3) 0.8834(3) 0.1276(3) 0.0580(14) Uani 1 1 d . . . . .
C46 C 0.0821(3) 0.7817(3) 0.3096(3) 0.0526(12) Uani 1 1 d . . . . .
C81 C 0.2013(3) 0.3868(3) 0.7829(3) 0.0568(13) Uani 1 1 d . . . . .
H81A H 0.249681 0.360910 0.757338 0.068 Uiso 1 1 calc R U . . .
H81B H 0.208267 0.434193 0.756449 0.068 Uiso 1 1 calc R U . . .
C108 C 0.5176(4) 0.6864(3) 0.6057(4) 0.0620(15) Uani 1 1 d . . . . .
H108 H 0.505811 0.721131 0.574407 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3859(4) 0.9114(3) 0.1936(3) 0.0598(14) Uani 1 1 d . . . . .
C71 C 0.2665(4) 0.6734(4) 0.9917(3) 0.0642(15) Uani 1 1 d . . . . .
H71 H 0.280876 0.719516 0.997945 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2283(4) 0.9358(4) 0.0057(4) 0.0719(17) Uani 1 1 d . . . . .
H30 H 0.214799 0.955528 -0.033938 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2108(4) 0.6230(4) 0.4432(4) 0.0632(15) Uani 1 1 d . . . . .
C45 C 0.1088(3) 0.8027(3) 0.2311(3) 0.0544(13) Uani 1 1 d . . . . .
C69 C 0.2213(4) 0.5553(4) 1.0428(3) 0.0625(15) Uani 1 1 d . . . . .
H69 H 0.205582 0.520021 1.083479 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3357(4) 0.7674(4) 0.1859(3) 0.0613(14) Uani 1 1 d . . . . .
C112 C 0.4746(4) 0.5846(3) 0.7021(3) 0.0564(13) Uani 1 1 d . . . . .
C111 C 0.5520(4) 0.5842(4) 0.7016(4) 0.0617(15) Uani 1 1 d . . . . .
H111 H 0.564146 0.550532 0.733754 0.074 Uiso 1 1 calc R U . . .
C89 C 0.1167(3) 0.5685(3) 0.7341(3) 0.0544(13) Uani 1 1 d . . . . .
C12 C 0.2534(4) 0.6825(3) 0.4621(4) 0.0636(15) Uani 1 1 d . . . . .
H12A H 0.302830 0.665239 0.464271 0.076 Uiso 1 1 calc R U . . .
H12B H 0.220316 0.698160 0.512401 0.076 Uiso 1 1 calc R U . . .
C95 C 0.1981(3) 0.6963(3) 0.7187(3) 0.0565(13) Uani 1 1 d . . . . .
C121 C 0.5099(4) 0.3327(4) 0.6864(4) 0.0674(16) Uani 1 1 d . . . . .
H121 H 0.549873 0.305422 0.692979 0.081 Uiso 1 1 calc R U . . .
C80 C 0.4178(5) 0.8204(4) 0.7317(4) 0.078(2) Uani 1 1 d . . . . .
H80 H 0.444374 0.778389 0.734225 0.094 Uiso 1 1 calc R U . . .
C82 C 0.1310(4) 0.3477(3) 0.7744(4) 0.0615(14) Uani 1 1 d . . . . .
H82A H 0.123689 0.299941 0.800214 0.074 Uiso 1 1 calc R U . . .
H82B H 0.082348 0.373493 0.798912 0.074 Uiso 1 1 calc R U . . .
C124 C 0.3940(3) 0.4144(3) 0.6638(3) 0.0572(13) Uani 1 1 d . . . . .
H124 H 0.355523 0.442377 0.655327 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0908(4) 0.6830(4) 0.2030(4) 0.0689(17) Uani 1 1 d . . . . .
H49 H 0.092765 0.649900 0.167855 0.083 Uiso 1 1 calc R U . . .
C52 C 0.0868(4) 0.8067(3) 0.5176(3) 0.0580(14) Uani 1 1 d . . . . .
H52 H 0.138192 0.826835 0.497199 0.070 Uiso 1 1 calc R U . . .
C63 C 0.1913(3) 0.3945(3) 0.8652(3) 0.0566(13) Uani 1 1 d . . . . .
C73 C 0.2977(4) 0.7086(3) 0.8509(3) 0.0630(15) Uani 1 1 d . . . . .
H73A H 0.257535 0.710434 0.828953 0.076 Uiso 1 1 calc R U . . .
H73B H 0.345732 0.690045 0.813030 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4133(4) 0.7568(4) 0.1337(4) 0.0711(17) Uani 1 1 d . . . . .
H40 H 0.447131 0.796315 0.109931 0.085 Uiso 1 1 calc R U . . .
C123 C 0.4148(4) 0.3516(3) 0.6289(4) 0.0625(15) Uani 1 1 d . . . . .
H123 H 0.390304 0.337115 0.597081 0.075 Uiso 1 1 calc R U . . .
C105 C 0.3215(4) 0.5057(4) 0.5191(3) 0.0610(14) Uani 1 1 d . . . . .
H105 H 0.306947 0.473246 0.491438 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3151(5) 0.6392(4) 0.2022(4) 0.0693(17) Uani 1 1 d . . . . .
H43 H 0.281301 0.599378 0.224652 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3285(4) 0.8985(4) 0.0523(4) 0.0668(16) Uani 1 1 d . . . . .
H32 H 0.382105 0.891276 0.042600 0.080 Uiso 1 1 calc R U . . .
C102 C 0.3648(3) 0.5972(3) 0.6046(3) 0.0539(13) Uani 1 1 d . . . . .
C84 C 0.1193(4) 0.3932(4) 0.6502(4) 0.0635(15) Uani 1 1 d . . . . .
H84 H 0.088966 0.430541 0.675948 0.076 Uiso 1 1 calc R U . . .
C79 C 0.4491(5) 0.8679(4) 0.6669(4) 0.079(2) Uani 1 1 d . . . . .
H79 H 0.496397 0.857771 0.626473 0.095 Uiso 1 1 calc R U . . .
C119 C 0.4298(3) 0.4376(3) 0.7124(3) 0.0565(13) Uani 1 1 d . . . . .
C110 C 0.6103(4) 0.6329(4) 0.6544(4) 0.0668(16) Uani 1 1 d . . . . .
H110 H 0.661210 0.631714 0.654902 0.080 Uiso 1 1 calc R U . . .
C48 C 0.0667(4) 0.6610(4) 0.2800(4) 0.0683(17) Uani 1 1 d . . . . .
H48 H 0.053506 0.612966 0.296434 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3990(4) 0.9803(4) 0.1576(4) 0.0650(15) Uani 1 1 d . . . . .
H34 H 0.367097 0.996947 0.132055 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3581(4) 0.9400(4) 0.4484(4) 0.0716(18) Uani 1 1 d . . . . .
H7 H 0.375795 0.983501 0.457824 0.086 Uiso 1 1 calc R U . . .
C98 C 0.1626(4) 0.8422(4) 0.7204(4) 0.0675(16) Uani 1 1 d . . . . .
H98 H 0.151333 0.890704 0.720652 0.081 Uiso 1 1 calc R U . . .
C114 C 0.3874(3) 0.4371(3) 0.8923(3) 0.0592(14) Uani 1 1 d . . . . .
H114 H 0.372849 0.399634 0.870163 0.071 Uiso 1 1 calc R U . . .
C67 C 0.2003(3) 0.4683(3) 0.9568(3) 0.0555(13) Uani 1 1 d . . . . .
C97 C 0.2310(4) 0.8181(3) 0.6646(4) 0.0654(16) Uani 1 1 d . . . . .
H97 H 0.266196 0.850910 0.627690 0.078 Uiso 1 1 calc R U . . .
C51 C 0.0436(3) 0.8050(3) 0.4712(3) 0.0565(13) Uani 1 1 d . . . . .
C96 C 0.2481(4) 0.7465(3) 0.6625(3) 0.0593(14) Uani 1 1 d . . . . .
H96 H 0.293536 0.731374 0.623090 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4345(4) 0.8881(4) 0.2320(4) 0.0648(15) Uani 1 1 d . . . . .
H38 H 0.427290 0.841905 0.255802 0.078 Uiso 1 1 calc R U . . .
C109 C 0.5935(4) 0.6832(4) 0.6066(4) 0.0710(17) Uani 1 1 d . . . . .
H109 H 0.633417 0.715421 0.574488 0.085 Uiso 1 1 calc R U . . .
C44 C 0.2876(4) 0.7070(3) 0.2200(3) 0.0599(14) Uani 1 1 d . . . . .
H44 H 0.235799 0.712357 0.255681 0.072 Uiso 1 1 calc R U . . .
C101 C 0.2837(3) 0.5776(3) 0.6291(3) 0.0526(12) Uani 1 1 d . . . . .
C70 C 0.2433(4) 0.6227(4) 1.0532(4) 0.0630(15) Uani 1 1 d . . . . .
H70 H 0.242530 0.633760 1.100660 0.076 Uiso 1 1 calc R U . . .
C117 C 0.4321(4) 0.5476(4) 0.9584(4) 0.0664(16) Uani 1 1 d . . . . .
H117 H 0.448112 0.584405 0.980307 0.080 Uiso 1 1 calc R U . . .
C86 C 0.1798(4) 0.3340(4) 0.5344(4) 0.0732(18) Uani 1 1 d . . . . .
H86 H 0.191116 0.331553 0.482163 0.088 Uiso 1 1 calc R U . . .
C66 C 0.1768(4) 0.4120(4) 1.0124(4) 0.0651(15) Uani 1 1 d . . . . .
H66 H 0.171178 0.419107 1.062451 0.078 Uiso 1 1 calc R U . . .
C104 C 0.4003(4) 0.5284(4) 0.4947(3) 0.0618(15) Uani 1 1 d . . . . .
H104 H 0.438589 0.512983 0.449561 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3925(5) 0.6302(4) 0.1513(4) 0.0752(19) Uani 1 1 d . . . . .
H42 H 0.411819 0.584458 0.140549 0.090 Uiso 1 1 calc R U . . .
C94 C 0.0689(3) 0.5282(3) 0.8005(4) 0.0590(14) Uani 1 1 d . . . . .
H94 H 0.089363 0.513649 0.837047 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2717(4) 0.7458(3) 0.4014(3) 0.0556(13) Uani 1 1 d . . . . .
H11A H 0.310347 0.730891 0.352999 0.067 Uiso 1 1 calc R U . . .
H11B H 0.223133 0.757109 0.393821 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1277(4) 0.6175(4) 0.4730(4) 0.0670(16) Uani 1 1 d . . . . .
H14 H 0.097776 0.650678 0.506416 0.080 Uiso 1 1 calc R U . . .
C1 C 0.2178(4) 1.0551(3) 0.3025(4) 0.0683(16) Uani 1 1 d . . . . .
C100 C 0.1292(4) 0.7215(4) 0.7750(4) 0.0691(17) Uani 1 1 d . . . . .
H100 H 0.094520 0.689180 0.812973 0.083 Uiso 1 1 calc R U . . .
C122 C 0.4724(4) 0.3096(4) 0.6409(4) 0.0698(17) Uani 1 1 d . . . . .
H122 H 0.485614 0.266202 0.618497 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1690(4) 0.9178(4) 0.0787(3) 0.0643(15) Uani 1 1 d . . . . .
H29 H 0.115366 0.923862 0.087578 0.077 Uiso 1 1 calc R U . . .
C77 C 0.3400(5) 0.9448(4) 0.7222(4) 0.0782(19) Uani 1 1 d . . . . .
H77 H 0.313599 0.986816 0.719325 0.094 Uiso 1 1 calc R U . . .
C55 C -0.0646(4) 0.7452(4) 0.5788(4) 0.0666(16) Uani 1 1 d . . . . .
H55 H -0.115391 0.723669 0.599234 0.080 Uiso 1 1 calc R U . . .
F2 F 0.6808(3) 0.6127(4) 0.7886(4) 0.157(3) Uani 1 1 d D . . . .
C76 C 0.3091(5) 0.8964(4) 0.7867(4) 0.0746(18) Uani 1 1 d . . . . .
H76 H 0.261308 0.906118 0.826721 0.089 Uiso 1 1 calc R U . . .
F9 F 0.8373(4) 0.6731(4) 0.7966(4) 0.162(3) Uani 1 1 d D . . . .
C85 C 0.1363(4) 0.3899(4) 0.5727(4) 0.0705(17) Uani 1 1 d . . . . .
H85 H 0.118451 0.425123 0.546536 0.085 Uiso 1 1 calc R U . . .
C120 C 0.4888(4) 0.3958(3) 0.7224(4) 0.0610(14) Uani 1 1 d . . . . .
H120 H 0.514177 0.410305 0.753363 0.073 Uiso 1 1 calc R U . . .
C103 C 0.4221(4) 0.5746(3) 0.5382(3) 0.0577(14) Uani 1 1 d . . . . .
H103 H 0.475060 0.590140 0.522461 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0548(4) 0.7789(3) 0.5936(3) 0.0616(15) Uani 1 1 d . . . . .
H53 H 0.084491 0.781121 0.623797 0.074 Uiso 1 1 calc R U . . .
C75 C 0.3477(5) 0.8344(4) 0.7927(4) 0.0728(18) Uani 1 1 d . . . . .
C5 C 0.2807(4) 1.0044(4) 0.3800(4) 0.0710(17) Uani 1 1 d . . . . .
C31 C 0.3068(4) 0.9240(4) -0.0069(4) 0.0689(17) Uani 1 1 d . . . . .
H31 H 0.346043 0.933302 -0.056237 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3067(4) 0.9383(4) 0.4095(4) 0.0639(15) Uani 1 1 d . . . . .
C115 C 0.3835(4) 0.4269(4) 0.9680(4) 0.0660(16) Uani 1 1 d . . . . .
H115 H 0.366406 0.382918 0.995914 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2537(4) 0.5729(4) 0.3931(4) 0.0699(17) Uani 1 1 d . . . . .
H18 H 0.309220 0.575949 0.372492 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3037(3) 0.8132(3) 0.4195(3) 0.0571(13) Uani 1 1 d . . . . .
C37 C 0.4941(4) 0.9338(4) 0.2349(4) 0.0713(18) Uani 1 1 d . . . . .
H37 H 0.525446 0.917987 0.261368 0.086 Uiso 1 1 calc R U . . .
C41 C 0.4407(5) 0.6894(4) 0.1167(5) 0.080(2) Uani 1 1 d . . . . .
H41 H 0.492572 0.683702 0.081300 0.096 Uiso 1 1 calc R U . . .
C60 C -0.1284(6) 0.9926(5) 0.4048(4) 0.095(3) Uani 1 1 d . . . . .
H60 H -0.173308 1.020513 0.415237 0.114 Uiso 1 1 calc R U . . .
C58 C -0.0597(4) 0.8854(4) 0.3610(4) 0.0685(16) Uani 1 1 d . . . . .
H58 H -0.058247 0.841584 0.340171 0.082 Uiso 1 1 calc R U . . .
C56 C -0.0339(4) 0.7737(4) 0.5036(4) 0.0630(15) Uani 1 1 d . . . . .
H56 H -0.064431 0.772274 0.474064 0.076 Uiso 1 1 calc R U . . .
C99 C 0.1112(4) 0.7938(4) 0.7758(4) 0.0712(17) Uani 1 1 d . . . . .
H99 H 0.064630 0.809312 0.813481 0.085 Uiso 1 1 calc R U . . .
C118 C 0.4357(4) 0.5586(4) 0.8845(4) 0.0618(15) Uani 1 1 d . . . . .
H118 H 0.453110 0.602808 0.857143 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1788(4) 1.0432(3) 0.2469(4) 0.0674(16) Uani 1 1 d . . . . .
H19A H 0.143652 1.001166 0.266138 0.081 Uiso 1 1 calc R U . . .
H19B H 0.220084 1.033031 0.197795 0.081 Uiso 1 1 calc R U . . .
C116 C 0.4052(4) 0.4827(4) 1.0007(4) 0.0697(18) Uani 1 1 d . . . . .
H116 H 0.401706 0.476556 1.051231 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3819(4) 0.8767(4) 0.4725(4) 0.0735(18) Uani 1 1 d . . . . .
H8 H 0.416026 0.876711 0.498547 0.088 Uiso 1 1 calc R U . . .
C57 C 0.0039(4) 0.9071(3) 0.3785(3) 0.0601(14) Uani 1 1 d . . . . .
C74 C 0.3159(6) 0.7844(4) 0.8639(4) 0.085(2) Uani 1 1 d . . . . .
H74A H 0.267323 0.803813 0.900026 0.102 Uiso 1 1 calc R U . . .
H74B H 0.354536 0.782550 0.887573 0.102 Uiso 1 1 calc R U . . .
C65 C 0.1616(4) 0.3454(4) 0.9943(4) 0.0710(17) Uani 1 1 d . . . . .
H65 H 0.146584 0.306842 1.031358 0.085 Uiso 1 1 calc R U . . .
C54 C -0.0213(4) 0.7479(4) 0.6248(4) 0.0663(16) Uani 1 1 d . . . . .
H54 H -0.043029 0.729159 0.675871 0.080 Uiso 1 1 calc R U . . .
C62 C 0.0014(4) 0.9737(4) 0.4072(4) 0.0700(17) Uani 1 1 d . . . . .
H62 H 0.044055 0.989974 0.417840 0.084 Uiso 1 1 calc R U . . .
C16 C 0.1326(5) 0.5140(4) 0.4035(4) 0.0785(19) Uani 1 1 d . . . . .
H16 H 0.106705 0.477734 0.390131 0.094 Uiso 1 1 calc R U . . .
C113 C 0.4129(3) 0.5028(3) 0.8499(3) 0.0562(13) Uani 1 1 d . . . . .
C9 C 0.3547(4) 0.8124(4) 0.4576(4) 0.0650(15) Uani 1 1 d . . . . .
H9 H 0.370722 0.769031 0.473320 0.078 Uiso 1 1 calc R U . . .
C78 C 0.4103(5) 0.9297(4) 0.6627(4) 0.0790(19) Uani 1 1 d . . . . .
H78 H 0.431476 0.961731 0.619317 0.095 Uiso 1 1 calc R U . . .
C59 C -0.1251(4) 0.9282(5) 0.3744(4) 0.083(2) Uani 1 1 d . . . . .
H59 H -0.167201 0.912946 0.362519 0.100 Uiso 1 1 calc R U . . .
C88 C 0.1896(4) 0.2862(4) 0.6504(4) 0.0699(17) Uani 1 1 d . . . . .
H88 H 0.207515 0.250778 0.676338 0.084 Uiso 1 1 calc R U . . .
C68 C 0.2225(3) 0.5399(3) 0.9720(3) 0.0552(13) Uani 1 1 d . . . . .
C21 C 0.0980(4) 1.0948(4) 0.1729(4) 0.0717(17) Uani 1 1 d . . . . .
C20 C 0.1305(5) 1.1058(4) 0.2331(5) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.086247 1.113452 0.281233 0.098 Uiso 1 1 calc R U . . .
H20B H 0.164246 1.148834 0.217714 0.098 Uiso 1 1 calc R U . . .
F5 F 0.7095(5) 0.6693(4) 0.8740(3) 0.169(3) Uani 1 1 d D . . . .
C64 C 0.1691(4) 0.3370(4) 0.9195(4) 0.0679(16) Uani 1 1 d . . . . .
H64 H 0.159081 0.292277 0.905961 0.081 Uiso 1 1 calc R U . . .
F11 F 0.7485(4) 0.7170(3) 0.7530(4) 0.173(3) Uani 1 1 d D . . . .
C22 C 0.1363(5) 1.1261(5) 0.0987(5) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.182708 1.153534 0.086699 0.109 Uiso 1 1 calc R U . . .
C26 C 0.0297(5) 1.0543(4) 0.1891(5) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.003188 1.031580 0.238069 0.095 Uiso 1 1 calc R U . . .
C15 C 0.0887(5) 0.5630(4) 0.4535(5) 0.0776(19) Uani 1 1 d . . . . .
H15 H 0.033150 0.559745 0.474109 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2157(5) 0.5185(4) 0.3731(4) 0.0758(19) Uani 1 1 d . . . . .
H17 H 0.245498 0.485363 0.339615 0.091 Uiso 1 1 calc R U . . .
C87 C 0.2065(4) 0.2820(4) 0.5729(4) 0.0760(19) Uani 1 1 d . . . . .
H87 H 0.235653 0.244195 0.547023 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2341(6) 1.1221(4) 0.3182(6) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.217361 1.162265 0.297170 0.121 Uiso 1 1 calc R U . . .
C24 C 0.0392(6) 1.0787(5) 0.0586(5) 0.090(2) Uani 1 1 d . . . . .
H24 H 0.019091 1.073165 0.020989 0.108 Uiso 1 1 calc R U . . .
C4 C 0.2973(6) 1.0711(4) 0.3965(6) 0.102(3) Uani 1 1 d . . . . .
H4 H 0.323785 1.075849 0.429242 0.123 Uiso 1 1 calc R U . . .
C25 C 0.0001(5) 1.0474(4) 0.1322(6) 0.090(2) Uani 1 1 d . . . . .
H25 H -0.047026 1.021028 0.144146 0.108 Uiso 1 1 calc R U . . .
C23 C 0.1077(6) 1.1179(5) 0.0417(5) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.135190 1.139014 -0.007808 0.118 Uiso 1 1 calc R U . . .
C3 C 0.2751(8) 1.1304(5) 0.3649(7) 0.124(4) Uani 1 1 d . . . . .
H3 H 0.287408 1.175920 0.374686 0.149 Uiso 1 1 calc R U . . .
C93 C -0.0095(3) 0.5093(3) 0.8134(4) 0.0642(16) Uani 1 1 d . . . . .
H93 H -0.041153 0.482669 0.858544 0.077 Uiso 1 1 calc R U . . .
C92 C -0.0404(4) 0.5298(4) 0.7592(4) 0.0671(16) Uani 1 1 d . . . . .
H92 H -0.092617 0.516623 0.767602 0.080 Uiso 1 1 calc R U . . .
C91 C 0.0065(4) 0.5703(4) 0.6921(4) 0.0669(16) Uani 1 1 d . . . . .
H91 H -0.014316 0.584263 0.655633 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5064(4) 1.0014(4) 0.1991(4) 0.0757(19) Uani 1 1 d . . . . .
H36 H 0.545822 1.031615 0.201314 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4596(4) 1.0247(4) 0.1595(4) 0.0742(18) Uani 1 1 d . . . . .
H35 H 0.468755 1.070206 0.134069 0.089 Uiso 1 1 calc R U . . .
C61 C -0.0646(6) 1.0160(5) 0.4201(5) 0.092(3) Uani 1 1 d . . . . .
H61 H -0.065847 1.060699 0.439161 0.111 Uiso 1 1 calc R U . . .
O3 O 0.2041(3) 0.1730(3) 0.8365(3) 0.0618(13) Uani 0.75 1 d D . P . .
C126 C 0.0798(6) 0.1441(5) 0.8306(6) 0.075(2) Uani 0.75 1 d D . P . .
H12C H 0.083829 0.185360 0.795902 0.113 Uiso 0.75 1 calc R U P . .
H12D H 0.053029 0.156579 0.882792 0.113 Uiso 0.75 1 calc R U P . .
H12E H 0.049893 0.106520 0.820850 0.113 Uiso 0.75 1 calc R U P . .
C125 C 0.1604(6) 0.1194(5) 0.8185(6) 0.078(3) Uani 0.75 1 d D . P . .
H12F H 0.156325 0.075847 0.851036 0.094 Uiso 0.75 1 calc R U P . .
H12G H 0.188272 0.108571 0.765222 0.094 Uiso 0.75 1 calc R U P . .
C127 C 0.2840(5) 0.1542(5) 0.8232(5) 0.075(3) Uani 0.75 1 d D . P . .
H12H H 0.311146 0.141837 0.770388 0.090 Uiso 0.75 1 calc R U P . .
H12I H 0.283569 0.112670 0.857080 0.090 Uiso 0.75 1 calc R U P . .
C128 C 0.3267(6) 0.2135(6) 0.8372(7) 0.089(3) Uani 0.75 1 d D . P . .
H12J H 0.329798 0.253758 0.801602 0.134 Uiso 0.75 1 calc R U P . .
H12K H 0.379651 0.199300 0.830287 0.134 Uiso 0.75 1 calc R U P . .
H12L H 0.298817 0.226759 0.889018 0.134 Uiso 0.75 1 calc R U P . .
O4 O 0.5416(5) 0.8206(3) 0.9582(3) 0.0801(18) Uani 0.75 1 d D . P . .
C131 C 0.6162(8) 0.8389(7) 0.9570(7) 0.108(2) Uani 0.75 1 d D . P . .
H13A H 0.650932 0.857310 0.905345 0.130 Uiso 0.75 1 calc R U P . .
H13B H 0.640080 0.796576 0.970640 0.130 Uiso 0.75 1 calc R U P . .
C132 C 0.6089(8) 0.8926(6) 1.0107(7) 0.108(2) Uani 0.75 1 d D . P . .
H13C H 0.583013 0.933677 0.998498 0.163 Uiso 0.75 1 calc R U P . .
H13D H 0.661044 0.906720 1.006947 0.163 Uiso 0.75 1 calc R U P . .
H13E H 0.577656 0.873170 1.062198 0.163 Uiso 0.75 1 calc R U P . .
C129 C 0.5296(9) 0.7623(6) 0.9168(7) 0.108(2) Uani 0.75 1 d D . P . .
H12M H 0.558282 0.721888 0.927362 0.130 Uiso 0.75 1 calc R U P . .
H12N H 0.473258 0.748818 0.940662 0.130 Uiso 0.75 1 calc R U P . .
C130 C 0.5498(8) 0.7683(7) 0.8384(7) 0.108(2) Uani 0.75 1 d D . P . .
H13F H 0.604432 0.784745 0.812619 0.163 Uiso 0.75 1 calc R U P . .
H13G H 0.515711 0.802047 0.826416 0.163 Uiso 0.75 1 calc R U P . .
H13H H 0.543227 0.722435 0.821582 0.163 Uiso 0.75 1 calc R U P . .


_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
Cu2 P4 2.3251(16) . ?
Cu2 P3 2.2315(17) . ?
Cu2 N3 2.101(5) . ?
Cu2 N4 2.075(5) . ?
Cu1 P2 2.2304(17) . ?
Cu1 P1 2.3149(16) . ?
Cu1 N1 2.087(5) . ?
Cu1 N2 2.074(5) . ?
P2 C46 1.825(6) . ?
P2 C51 1.830(6) . ?
P2 C57 1.823(7) . ?
P4 C112 1.828(7) . ?
P4 C119 1.828(6) . ?
P4 C113 1.823(6) . ?
P1 C27 1.833(7) . ?
P1 C33 1.827(7) . ?
P1 C39 1.830(7) . ?
P3 C89 1.817(6) . ?
P3 C95 1.825(6) . ?
P3 C101 1.822(6) . ?
P5 F1 1.581(4) . ?
P5 F4 1.587(4) . ?
P5 F6 1.604(4) . ?
P5 F8 1.596(4) . ?
P5 F10 1.574(5) . ?
P5 F12 1.576(4) . ?
P6 F3 1.562(4) . ?
P6 F7 1.576(5) . ?
P6 F2 1.546(5) . ?
P6 F9 1.581(6) . ?
P6 F5 1.566(5) . ?
P6 F11 1.549(5) . ?
O2 C107 1.402(6) . ?
O2 C102 1.398(6) . ?
O1 C28 1.404(6) . ?
O1 C45 1.393(7) . ?
N1 C1 1.342(8) . ?
N1 C5 1.361(9) . ?
N3 C63 1.349(7) . ?
N3 C67 1.367(7) . ?
N4 C72 1.350(7) . ?
N4 C68 1.362(7) . ?
C50 H50 0.9300 . ?
C50 C45 1.386(8) . ?
C50 C49 1.397(9) . ?
C72 C71 1.375(8) . ?
C72 C73 1.500(8) . ?
C47 H47 0.9300 . ?
C47 C46 1.376(8) . ?
C47 C48 1.398(8) . ?
C107 C108 1.386(8) . ?
C107 C112 1.398(8) . ?
C83 C82 1.509(8) . ?
C83 C84 1.388(9) . ?
C83 C88 1.389(9) . ?
N2 C6 1.359(8) . ?
N2 C10 1.344(8) . ?
C28 C27 1.387(8) . ?
C28 C29 1.377(8) . ?
C90 H90 0.9300 . ?
C90 C89 1.403(8) . ?
C90 C91 1.396(8) . ?
C106 H106 0.9300 . ?
C106 C105 1.394(8) . ?
C106 C101 1.386(8) . ?
C27 C32 1.414(8) . ?
C46 C45 1.395(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.541(8) . ?
C81 C63 1.511(8) . ?
C108 H108 0.9300 . ?
C108 C109 1.388(9) . ?
C33 C34 1.390(9) . ?
C33 C38 1.399(9) . ?
C71 H71 0.9300 . ?
C71 C70 1.376(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.397(9) . ?
C30 C31 1.372(10) . ?
C13 C12 1.498(9) . ?
C13 C14 1.394(9) . ?
C13 C18 1.387(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(9) . ?
C69 C68 1.380(8) . ?
C39 C40 1.394(8) . ?
C39 C44 1.385(9) . ?
C112 C111 1.405(8) . ?
C111 H111 0.9300 . ?
C111 C110 1.378(9) . ?
C89 C94 1.385(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.531(8) . ?
C95 C96 1.395(8) . ?
C95 C100 1.397(8) . ?
C121 H121 0.9300 . ?
C121 C122 1.380(10) . ?
C121 C120 1.381(9) . ?
C80 H80 0.9300 . ?
C80 C79 1.383(10) . ?
C80 C75 1.383(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C124 H124 0.9300 . ?
C124 C123 1.368(8) . ?
C124 C119 1.407(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.377(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.390(8) . ?
C52 C53 1.383(8) . ?
C63 C64 1.378(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.514(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(10) . ?
C123 H123 0.9300 . ?
C123 C122 1.388(9) . ?
C105 H105 0.9300 . ?
C105 C104 1.382(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(9) . ?
C43 C42 1.378(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(9) . ?
C102 C101 1.404(8) . ?
C102 C103 1.374(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.378(9) . ?
C79 H79 0.9300 . ?
C79 C78 1.368(11) . ?
C119 C120 1.390(8) . ?
C110 H110 0.9300 . ?
C110 C109 1.375(10) . ?
C48 H48 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.395(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.399(9) . ?
C7 C8 1.369(11) . ?
C98 H98 0.9300 . ?
C98 C97 1.379(9) . ?
C98 C99 1.377(9) . ?
C114 H114 0.9300 . ?
C114 C115 1.404(8) . ?
C114 C113 1.394(8) . ?
C67 C66 1.376(8) . ?
C67 C68 1.479(8) . ?
C97 H97 0.9300 . ?
C97 C96 1.374(8) . ?
C51 C56 1.409(8) . ?
C96 H96 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.401(9) . ?
C109 H109 0.9300 . ?
C44 H44 0.9300 . ?
C70 H70 0.9300 . ?
C117 H117 0.9300 . ?
C117 C118 1.374(9) . ?
C117 C116 1.384(10) . ?
C86 H86 0.9300 . ?
C86 C85 1.377(10) . ?
C86 C87 1.375(11) . ?
C66 H66 0.9300 . ?
C66 C65 1.371(9) . ?
C104 H104 0.9300 . ?
C104 C103 1.392(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.370(11) . ?
C94 H94 0.9300 . ?
C94 C93 1.392(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.503(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(9) . ?
C1 C19 1.508(10) . ?
C1 C2 1.368(9) . ?
C100 H100 0.9300 . ?
C100 C99 1.390(9) . ?
C122 H122 0.9300 . ?
C29 H29 0.9300 . ?
C77 H77 0.9300 . ?
C77 C76 1.391(10) . ?
C77 C78 1.377(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(8) . ?
C55 C54 1.386(9) . ?
C76 H76 0.9300 . ?
C76 C75 1.375(10) . ?
C85 H85 0.9300 . ?
C120 H120 0.9300 . ?
C103 H103 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.385(9) . ?
C75 C74 1.496(10) . ?
C5 C6 1.472(10) . ?
C5 C4 1.371(10) . ?
C31 H31 0.9300 . ?
C115 H115 0.9300 . ?
C115 C116 1.383(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(10) . ?
C10 C9 1.379(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.369(10) . ?
C41 H41 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.362(12) . ?
C60 C61 1.381(13) . ?
C58 H58 0.9300 . ?
C58 C57 1.390(9) . ?
C58 C59 1.382(9) . ?
C56 H56 0.9300 . ?
C99 H99 0.9300 . ?
C118 H118 0.9300 . ?
C118 C113 1.413(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.530(9) . ?
C116 H116 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.390(10) . ?
C57 C62 1.388(9) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C65 H65 0.9300 . ?
C65 C64 1.387(9) . ?
C54 H54 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.386(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(11) . ?
C16 C17 1.391(11) . ?
C9 H9 0.9300 . ?
C78 H78 0.9300 . ?
C59 H59 0.9300 . ?
C88 H88 0.9300 . ?
C88 C87 1.383(9) . ?
C21 C20 1.497(10) . ?
C21 C22 1.386(10) . ?
C21 C26 1.373(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C64 H64 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.383(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(11) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C87 H87 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(12) . ?
C24 C23 1.361(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.357(13) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C93 H93 0.9300 . ?
C93 C92 1.381(9) . ?
C92 H92 0.9300 . ?
C92 C91 1.389(10) . ?
C91 H91 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.386(10) . ?
C35 H35 0.9300 . ?
C61 H61 0.9300 . ?
O3 C125 1.420(9) . ?
O3 C127 1.421(9) . ?
C126 H12C 0.9600 . ?
C126 H12D 0.9600 . ?
C126 H12E 0.9600 . ?
C126 C125 1.472(11) . ?
C125 H12F 0.9700 . ?
C125 H12G 0.9700 . ?
C127 H12H 0.9700 . ?
C127 H12I 0.9700 . ?
C127 C128 1.453(12) . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
O4 C131 1.390(12) . ?
O4 C129 1.451(11) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C132 1.448(12) . ?
C132 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C129 H12M 0.9700 . ?
C129 H12N 0.9700 . ?
C129 C130 1.376(12) . ?
C130 H13F 0.9600 . ?
C130 H13G 0.9600 . ?
C130 H13H 0.9600 . ?

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
P3 Cu2 P4 118.00(6) . . ?
N3 Cu2 P4 101.76(13) . . ?
N3 Cu2 P3 123.40(14) . . ?
N4 Cu2 P4 101.80(14) . . ?
N4 Cu2 P3 123.67(14) . . ?
N4 Cu2 N3 80.70(19) . . ?
P2 Cu1 P1 116.91(6) . . ?
N1 Cu1 P2 121.12(15) . . ?
N1 Cu1 P1 106.23(15) . . ?
N2 Cu1 P2 120.95(14) . . ?
N2 Cu1 P1 104.16(14) . . ?
N2 Cu1 N1 81.4(2) . . ?
C46 P2 Cu1 106.68(17) . . ?
C46 P2 C51 106.0(3) . . ?
C51 P2 Cu1 117.3(2) . . ?
C57 P2 Cu1 122.4(2) . . ?
C57 P2 C46 103.4(3) . . ?
C57 P2 C51 99.4(3) . . ?
C112 P4 Cu2 121.3(2) . . ?
C119 P4 Cu2 121.14(19) . . ?
C119 P4 C112 102.0(3) . . ?
C113 P4 Cu2 102.29(18) . . ?
C113 P4 C112 104.7(3) . . ?
C113 P4 C119 102.9(3) . . ?
C27 P1 Cu1 117.40(19) . . ?
C33 P1 Cu1 100.54(19) . . ?
C33 P1 C27 105.2(3) . . ?
C33 P1 C39 103.8(3) . . ?
C39 P1 Cu1 126.0(2) . . ?
C39 P1 C27 101.5(3) . . ?
C89 P3 Cu2 116.1(2) . . ?
C89 P3 C95 98.2(3) . . ?
C89 P3 C101 105.8(3) . . ?
C95 P3 Cu2 121.8(2) . . ?
C101 P3 Cu2 105.99(19) . . ?
C101 P3 C95 107.7(3) . . ?
F1 P5 F4 90.4(2) . . ?
F1 P5 F6 178.8(3) . . ?
F1 P5 F8 89.6(2) . . ?
F4 P5 F6 89.7(2) . . ?
F4 P5 F8 90.1(2) . . ?
F8 P5 F6 89.2(3) . . ?
F10 P5 F1 91.7(2) . . ?
F10 P5 F4 89.9(3) . . ?
F10 P5 F6 89.5(3) . . ?
F10 P5 F8 178.7(3) . . ?
F10 P5 F12 90.4(3) . . ?
F12 P5 F1 89.9(2) . . ?
F12 P5 F4 179.6(3) . . ?
F12 P5 F6 90.0(2) . . ?
F12 P5 F8 89.7(3) . . ?
F3 P6 F7 90.1(3) . . ?
F3 P6 F9 86.0(3) . . ?
F3 P6 F5 174.8(4) . . ?
F7 P6 F9 88.7(4) . . ?
F2 P6 F3 94.2(4) . . ?
F2 P6 F7 89.3(3) . . ?
F2 P6 F9 178.0(4) . . ?
F2 P6 F5 90.7(4) . . ?
F2 P6 F11 92.0(4) . . ?
F5 P6 F7 88.1(3) . . ?
F5 P6 F9 89.1(4) . . ?
F11 P6 F3 90.2(3) . . ?
F11 P6 F7 178.7(5) . . ?
F11 P6 F9 90.0(5) . . ?
F11 P6 F5 91.4(4) . . ?
C102 O2 C107 116.8(4) . . ?
C45 O1 C28 116.2(4) . . ?
C1 N1 Cu1 128.4(5) . . ?
C1 N1 C5 119.7(6) . . ?
C5 N1 Cu1 111.7(4) . . ?
C63 N3 Cu2 127.9(4) . . ?
C63 N3 C67 119.2(5) . . ?
C67 N3 Cu2 112.0(4) . . ?
C72 N4 Cu2 126.5(4) . . ?
C72 N4 C68 119.8(5) . . ?
C68 N4 Cu2 112.9(4) . . ?
C45 C50 H50 120.8 . . ?
C45 C50 C49 118.3(6) . . ?
C49 C50 H50 120.8 . . ?
N4 C72 C71 120.2(6) . . ?
N4 C72 C73 116.3(5) . . ?
C71 C72 C73 123.4(6) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C108 C107 O2 117.4(5) . . ?
C108 C107 C112 122.5(6) . . ?
C112 C107 O2 120.0(5) . . ?
C84 C83 C82 121.6(6) . . ?
C84 C83 C88 117.4(6) . . ?
C88 C83 C82 121.0(6) . . ?
C6 N2 Cu1 112.4(4) . . ?
C10 N2 Cu1 127.8(4) . . ?
C10 N2 C6 119.5(6) . . ?
C27 C28 O1 120.4(5) . . ?
C29 C28 O1 116.9(5) . . ?
C29 C28 C27 122.6(5) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C91 C90 C89 120.3(6) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
C101 C106 C105 121.3(6) . . ?
C28 C27 P1 121.4(4) . . ?
C28 C27 C32 116.9(6) . . ?
C32 C27 P1 121.7(5) . . ?
C47 C46 P2 123.6(5) . . ?
C47 C46 C45 118.7(5) . . ?
C45 C46 P2 117.4(4) . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C63 C81 H81A 108.6 . . ?
C63 C81 H81B 108.6 . . ?
C63 C81 C82 114.6(5) . . ?
C107 C108 H108 120.8 . . ?
C107 C108 C109 118.4(6) . . ?
C109 C108 H108 120.8 . . ?
C34 C33 P1 122.7(5) . . ?
C34 C33 C38 118.4(6) . . ?
C38 C33 P1 117.7(5) . . ?
C72 C71 H71 119.6 . . ?
C72 C71 C70 120.9(6) . . ?
C70 C71 H71 119.6 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.5(6) . . ?
C14 C13 C12 121.4(6) . . ?
C18 C13 C12 120.5(6) . . ?
C18 C13 C14 118.1(6) . . ?
O1 C45 C46 116.6(5) . . ?
C50 C45 O1 121.5(5) . . ?
C50 C45 C46 121.9(6) . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0(6) . . ?
C68 C69 H69 120.0 . . ?
C40 C39 P1 122.3(5) . . ?
C44 C39 P1 120.3(5) . . ?
C44 C39 C40 117.3(6) . . ?
C107 C112 P4 120.1(4) . . ?
C107 C112 C111 116.8(6) . . ?
C111 C112 P4 123.0(5) . . ?
C112 C111 H111 119.4 . . ?
C110 C111 C112 121.2(6) . . ?
C110 C111 H111 119.4 . . ?
C90 C89 P3 121.5(5) . . ?
C94 C89 P3 119.5(5) . . ?
C94 C89 C90 118.7(6) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 C11 110.6(5) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C96 C95 P3 125.4(4) . . ?
C96 C95 C100 117.4(6) . . ?
C100 C95 P3 117.3(5) . . ?
C122 C121 H121 119.6 . . ?
C122 C121 C120 120.9(6) . . ?
C120 C121 H121 119.6 . . ?
C79 C80 H80 119.4 . . ?
C79 C80 C75 121.2(7) . . ?
C75 C80 H80 119.4 . . ?
C83 C82 C81 110.9(5) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C123 C124 H124 119.3 . . ?
C123 C124 C119 121.3(6) . . ?
C119 C124 H124 119.3 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(6) . . ?
C48 C49 H49 119.8 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C53 C52 C51 121.3(6) . . ?
N3 C63 C81 117.5(5) . . ?
N3 C63 C64 120.9(6) . . ?
C64 C63 C81 121.6(6) . . ?
C72 C73 H73A 108.4 . . ?
C72 C73 H73B 108.4 . . ?
C72 C73 C74 115.7(5) . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C124 C123 H123 120.1 . . ?
C124 C123 C122 119.8(6) . . ?
C122 C123 H123 120.1 . . ?
C106 C105 H105 119.9 . . ?
C104 C105 C106 120.2(6) . . ?
C104 C105 H105 119.9 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(7) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
O2 C102 C101 115.4(5) . . ?
C103 C102 O2 122.3(5) . . ?
C103 C102 C101 122.3(5) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(6) . . ?
C85 C84 H84 119.2 . . ?
C80 C79 H79 120.1 . . ?
C78 C79 C80 119.7(7) . . ?
C78 C79 H79 120.1 . . ?
C124 C119 P4 119.2(4) . . ?
C120 C119 P4 122.7(5) . . ?
C120 C119 C124 118.1(6) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 C111 120.3(6) . . ?
C109 C110 H110 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(7) . . ?
C35 C34 H34 119.7 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(7) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C99 C98 C97 119.4(6) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C113 C114 C115 120.7(6) . . ?
N3 C67 C66 121.0(6) . . ?
N3 C67 C68 116.7(5) . . ?
C66 C67 C68 122.3(6) . . ?
C98 C97 H97 119.4 . . ?
C96 C97 C98 121.2(6) . . ?
C96 C97 H97 119.4 . . ?
C52 C51 P2 119.2(5) . . ?
C52 C51 C56 118.0(6) . . ?
C56 C51 P2 122.6(5) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.8(6) . . ?
C97 C96 H96 119.6 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C108 C109 H109 119.6 . . ?
C110 C109 C108 120.7(6) . . ?
C110 C109 H109 119.6 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.3(6) . . ?
C43 C44 H44 119.3 . . ?
C106 C101 P3 123.3(4) . . ?
C106 C101 C102 117.0(5) . . ?
C102 C101 P3 118.6(4) . . ?
C71 C70 H70 120.8 . . ?
C69 C70 C71 118.5(6) . . ?
C69 C70 H70 120.8 . . ?
C118 C117 H117 119.5 . . ?
C118 C117 C116 121.0(6) . . ?
C116 C117 H117 119.5 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C87 C86 C85 120.2(7) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.2(6) . . ?
C65 C66 H66 119.9 . . ?
C105 C104 H104 120.2 . . ?
C105 C104 C103 119.5(5) . . ?
C103 C104 H104 120.2 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.3(7) . . ?
C41 C42 H42 120.3 . . ?
C89 C94 H94 119.6 . . ?
C89 C94 C93 120.9(6) . . ?
C93 C94 H94 119.6 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C10 C11 C12 116.0(5) . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
N1 C1 C19 117.2(6) . . ?
N1 C1 C2 120.4(7) . . ?
C2 C1 C19 122.3(7) . . ?
C95 C100 H100 119.2 . . ?
C99 C100 C95 121.6(6) . . ?
C99 C100 H100 119.2 . . ?
C121 C122 C123 119.5(6) . . ?
C121 C122 H122 120.2 . . ?
C123 C122 H122 120.2 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C78 C77 C76 119.1(7) . . ?
C56 C55 H55 119.4 . . ?
C56 C55 C54 121.3(6) . . ?
C54 C55 H55 119.4 . . ?
C77 C76 H76 119.3 . . ?
C75 C76 C77 121.4(7) . . ?
C75 C76 H76 119.3 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.7(7) . . ?
C86 C85 H85 120.1 . . ?
C121 C120 C119 120.3(6) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C102 C103 C104 119.5(6) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
C80 C75 C74 120.9(7) . . ?
C76 C75 C80 118.1(7) . . ?
C76 C75 C74 120.9(7) . . ?
N1 C5 C6 117.0(6) . . ?
N1 C5 C4 120.6(7) . . ?
C4 C5 C6 122.4(7) . . ?
C30 C31 C32 121.1(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N2 C6 C7 121.1(7) . . ?
N2 C6 C5 117.0(6) . . ?
C7 C6 C5 121.9(6) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 C114 119.6(7) . . ?
C116 C115 H115 120.2 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(7) . . ?
C17 C18 H18 119.2 . . ?
N2 C10 C11 116.0(5) . . ?
N2 C10 C9 121.3(6) . . ?
C9 C10 C11 122.7(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.5(7) . . ?
C36 C37 H37 119.8 . . ?
C40 C41 C42 120.7(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(7) . . ?
C61 C60 H60 120.3 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.6(7) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C98 C99 C100 119.6(6) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C117 C118 H118 119.9 . . ?
C117 C118 C113 120.2(6) . . ?
C113 C118 H118 119.9 . . ?
C1 C19 H19A 108.4 . . ?
C1 C19 H19B 108.4 . . ?
C1 C19 C20 115.4(6) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 C117 120.0(6) . . ?
C115 C116 H116 120.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(7) . . ?
C9 C8 H8 120.4 . . ?
C58 C57 P2 122.9(5) . . ?
C62 C57 P2 118.3(5) . . ?
C62 C57 C58 118.6(6) . . ?
C73 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
C75 C74 C73 114.9(6) . . ?
C75 C74 H74A 108.5 . . ?
C75 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C66 C65 H65 120.8 . . ?
C66 C65 C64 118.4(6) . . ?
C64 C65 H65 120.8 . . ?
C55 C54 H54 120.5 . . ?
C53 C54 C55 119.0(6) . . ?
C53 C54 H54 120.5 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 119.9(8) . . ?
C61 C62 H62 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(7) . . ?
C17 C16 H16 119.9 . . ?
C114 C113 P4 118.5(5) . . ?
C114 C113 C118 118.5(6) . . ?
C118 C113 P4 121.7(5) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C79 C78 C77 120.5(7) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C60 C59 C58 120.7(8) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C83 C88 H88 119.2 . . ?
C87 C88 C83 121.6(7) . . ?
C87 C88 H88 119.2 . . ?
N4 C68 C69 120.6(6) . . ?
N4 C68 C67 116.6(5) . . ?
C69 C68 C67 122.7(6) . . ?
C22 C21 C20 120.5(8) . . ?
C26 C21 C20 121.7(7) . . ?
C26 C21 C22 117.8(8) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 C19 114.1(6) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(9) . . ?
C23 C22 H22 118.9 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C86 C87 C88 119.5(7) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(9) . . ?
C24 C25 H25 119.3 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3 120.5 . . ?
C94 C93 H93 119.9 . . ?
C92 C93 C94 120.2(6) . . ?
C92 C93 H93 119.9 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0(6) . . ?
C91 C92 H92 120.0 . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.9(6) . . ?
C92 C91 H91 120.1 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(7) . . ?
C35 C36 H36 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(7) . . ?
C36 C35 H35 119.8 . . ?
C60 C61 C62 120.7(8) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C125 O3 C127 113.7(7) . . ?
H12C C126 H12D 109.5 . . ?
H12C C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C125 C126 H12C 109.5 . . ?
C125 C126 H12D 109.5 . . ?
C125 C126 H12E 109.5 . . ?
O3 C125 C126 110.3(7) . . ?
O3 C125 H12F 109.6 . . ?
O3 C125 H12G 109.6 . . ?
C126 C125 H12F 109.6 . . ?
C126 C125 H12G 109.6 . . ?
H12F C125 H12G 108.1 . . ?
O3 C127 H12H 109.5 . . ?
O3 C127 H12I 109.5 . . ?
O3 C127 C128 110.5(7) . . ?
H12H C127 H12I 108.1 . . ?
C128 C127 H12H 109.5 . . ?
C128 C127 H12I 109.5 . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C131 O4 C129 122.6(9) . . ?
O4 C131 H13A 109.5 . . ?
O4 C131 H13B 109.5 . . ?
O4 C131 C132 110.5(11) . . ?
H13A C131 H13B 108.1 . . ?
C132 C131 H13A 109.5 . . ?
C132 C131 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13D 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
O4 C129 H12M 106.7 . . ?
O4 C129 H12N 106.7 . . ?
H12M C129 H12N 106.6 . . ?
C130 C129 O4 122.6(11) . . ?
C130 C129 H12M 106.7 . . ?
C130 C129 H12N 106.7 . . ?
C129 C130 H13F 109.5 . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13F C130 H13G 109.5 . . ?
H13F C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?

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
Cu2 P4 C112 C107 -31.9(5) . . . . ?
Cu2 P4 C112 C111 149.9(4) . . . . ?
Cu2 P4 C119 C124 36.8(5) . . . . ?
Cu2 P4 C119 C120 -141.8(5) . . . . ?
Cu2 P4 C113 C114 79.3(4) . . . . ?
Cu2 P4 C113 C118 -87.6(5) . . . . ?
Cu2 P3 C89 C90 -172.3(4) . . . . ?
Cu2 P3 C89 C94 14.4(5) . . . . ?
Cu2 P3 C95 C96 102.3(5) . . . . ?
Cu2 P3 C95 C100 -78.2(5) . . . . ?
Cu2 P3 C101 C106 110.8(5) . . . . ?
Cu2 P3 C101 C102 -57.4(5) . . . . ?
Cu2 N3 C63 C81 -10.5(7) . . . . ?
Cu2 N3 C63 C64 167.6(5) . . . . ?
Cu2 N3 C67 C66 -170.6(5) . . . . ?
Cu2 N3 C67 C68 6.9(6) . . . . ?
Cu2 N4 C72 C71 -169.6(4) . . . . ?
Cu2 N4 C72 C73 8.3(8) . . . . ?
Cu2 N4 C68 C69 169.9(4) . . . . ?
Cu2 N4 C68 C67 -8.6(6) . . . . ?
Cu1 P2 C46 C47 117.1(5) . . . . ?
Cu1 P2 C46 C45 -56.4(5) . . . . ?
Cu1 P2 C51 C52 8.4(5) . . . . ?
Cu1 P2 C51 C56 -176.2(4) . . . . ?
Cu1 P2 C57 C58 141.1(5) . . . . ?
Cu1 P2 C57 C62 -44.6(6) . . . . ?
Cu1 P1 C27 C28 -29.3(6) . . . . ?
Cu1 P1 C27 C32 149.2(5) . . . . ?
Cu1 P1 C33 C34 -90.5(5) . . . . ?
Cu1 P1 C33 C38 77.3(5) . . . . ?
Cu1 P1 C39 C40 -142.2(5) . . . . ?
Cu1 P1 C39 C44 38.1(6) . . . . ?
Cu1 N1 C1 C19 -10.2(9) . . . . ?
Cu1 N1 C1 C2 172.9(6) . . . . ?
Cu1 N1 C5 C6 7.5(7) . . . . ?
Cu1 N1 C5 C4 -173.5(7) . . . . ?
Cu1 N2 C6 C7 -175.1(5) . . . . ?
Cu1 N2 C6 C5 3.9(7) . . . . ?
Cu1 N2 C10 C11 -6.4(7) . . . . ?
Cu1 N2 C10 C9 173.6(4) . . . . ?
P2 C46 C45 O1 -5.9(7) . . . . ?
P2 C46 C45 C50 176.5(5) . . . . ?
P2 C51 C56 C55 -176.1(5) . . . . ?
P2 C57 C62 C61 -172.6(6) . . . . ?
P4 C112 C111 C110 178.1(5) . . . . ?
P4 C119 C120 C121 177.3(5) . . . . ?
P1 C27 C32 C31 -174.7(5) . . . . ?
P1 C33 C34 C35 168.1(5) . . . . ?
P1 C33 C38 C37 -167.3(5) . . . . ?
P1 C39 C40 C41 -179.5(6) . . . . ?
P1 C39 C44 C43 178.8(5) . . . . ?
P3 C89 C94 C93 173.4(5) . . . . ?
P3 C95 C96 C97 -178.4(5) . . . . ?
P3 C95 C100 C99 180.0(6) . . . . ?
O2 C107 C108 C109 178.6(5) . . . . ?
O2 C107 C112 P4 4.1(7) . . . . ?
O2 C107 C112 C111 -177.7(5) . . . . ?
O2 C102 C101 P3 -8.6(7) . . . . ?
O2 C102 C101 C106 -177.6(5) . . . . ?
O2 C102 C103 C104 177.9(5) . . . . ?
O1 C28 C27 P1 -3.3(8) . . . . ?
O1 C28 C27 C32 178.1(5) . . . . ?
O1 C28 C29 C30 179.0(6) . . . . ?
N1 C1 C19 C20 160.6(6) . . . . ?
N1 C1 C2 C3 1.7(14) . . . . ?
N1 C5 C6 N2 -7.9(9) . . . . ?
N1 C5 C6 C7 171.2(6) . . . . ?
N1 C5 C4 C3 -2.0(14) . . . . ?
N3 C63 C64 C65 1.0(10) . . . . ?
N3 C67 C66 C65 1.5(9) . . . . ?
N3 C67 C68 N4 1.1(8) . . . . ?
N3 C67 C68 C69 -177.4(5) . . . . ?
N4 C72 C71 C70 1.2(9) . . . . ?
N4 C72 C73 C74 175.3(6) . . . . ?
C50 C49 C48 C47 1.3(10) . . . . ?
C72 N4 C68 C69 -0.6(8) . . . . ?
C72 N4 C68 C67 -179.2(5) . . . . ?
C72 C71 C70 C69 -0.8(9) . . . . ?
C72 C73 C74 C75 177.7(7) . . . . ?
C47 C46 C45 O1 -179.7(5) . . . . ?
C47 C46 C45 C50 2.7(9) . . . . ?
C107 O2 C102 C101 151.5(5) . . . . ?
C107 O2 C102 C103 -29.0(8) . . . . ?
C107 C108 C109 C110 -1.7(10) . . . . ?
C107 C112 C111 C110 -0.1(9) . . . . ?
C83 C84 C85 C86 1.3(10) . . . . ?
C83 C88 C87 C86 -0.3(11) . . . . ?
N2 C10 C9 C8 -0.1(9) . . . . ?
C28 O1 C45 C50 -34.6(8) . . . . ?
C28 O1 C45 C46 147.7(5) . . . . ?
C28 C27 C32 C31 3.9(10) . . . . ?
C90 C89 C94 C93 -0.1(9) . . . . ?
C106 C105 C104 C103 2.7(10) . . . . ?
C27 P1 C33 C34 31.9(6) . . . . ?
C27 P1 C33 C38 -160.3(5) . . . . ?
C27 P1 C39 C40 81.1(6) . . . . ?
C27 P1 C39 C44 -98.6(5) . . . . ?
C27 C28 C29 C30 2.2(10) . . . . ?
C27 C32 C31 C30 0.5(11) . . . . ?
C46 P2 C51 C52 127.4(5) . . . . ?
C46 P2 C51 C56 -57.3(6) . . . . ?
C46 P2 C57 C58 21.1(6) . . . . ?
C46 P2 C57 C62 -164.6(5) . . . . ?
C46 C47 C48 C49 -0.7(10) . . . . ?
C81 C63 C64 C65 179.0(6) . . . . ?
C108 C107 C112 P4 -179.1(5) . . . . ?
C108 C107 C112 C111 -0.8(9) . . . . ?
C33 P1 C27 C28 -140.1(5) . . . . ?
C33 P1 C27 C32 38.5(6) . . . . ?
C33 P1 C39 C40 -27.9(6) . . . . ?
C33 P1 C39 C44 152.4(5) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C33 C38 C37 C36 -1.1(10) . . . . ?
C71 C72 C73 C74 -7.0(10) . . . . ?
C13 C12 C11 C10 171.5(5) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C13 C18 C17 C16 0.3(11) . . . . ?
C45 O1 C28 C27 -78.9(7) . . . . ?
C45 O1 C28 C29 104.3(6) . . . . ?
C45 C50 C49 C48 0.0(10) . . . . ?
C39 P1 C27 C28 112.0(5) . . . . ?
C39 P1 C27 C32 -69.5(6) . . . . ?
C39 P1 C33 C34 138.2(5) . . . . ?
C39 P1 C33 C38 -54.0(5) . . . . ?
C39 C40 C41 C42 -0.6(12) . . . . ?
C112 P4 C119 C124 -101.7(5) . . . . ?
C112 P4 C119 C120 79.7(6) . . . . ?
C112 P4 C113 C114 -153.3(4) . . . . ?
C112 P4 C113 C118 39.8(5) . . . . ?
C112 C107 C108 C109 1.7(9) . . . . ?
C112 C111 C110 C109 0.1(10) . . . . ?
C111 C110 C109 C108 0.8(11) . . . . ?
C89 P3 C95 C96 -129.8(5) . . . . ?
C89 P3 C95 C100 49.6(5) . . . . ?
C89 P3 C101 C106 -13.1(6) . . . . ?
C89 P3 C101 C102 178.7(5) . . . . ?
C89 C90 C91 C92 0.5(9) . . . . ?
C89 C94 C93 C92 0.7(9) . . . . ?
C12 C13 C14 C15 178.4(6) . . . . ?
C12 C13 C18 C17 -178.3(6) . . . . ?
C12 C11 C10 N2 -144.0(5) . . . . ?
C12 C11 C10 C9 36.0(8) . . . . ?
C95 P3 C89 C90 56.1(5) . . . . ?
C95 P3 C89 C94 -117.2(5) . . . . ?
C95 P3 C101 C106 -117.3(5) . . . . ?
C95 P3 C101 C102 74.5(5) . . . . ?
C95 C100 C99 C98 -0.8(11) . . . . ?
C80 C79 C78 C77 -0.4(12) . . . . ?
C80 C75 C74 C73 -59.5(11) . . . . ?
C82 C83 C84 C85 177.2(6) . . . . ?
C82 C83 C88 C87 -177.7(6) . . . . ?
C82 C81 C63 N3 -132.9(6) . . . . ?
C82 C81 C63 C64 49.1(8) . . . . ?
C124 C123 C122 C121 -1.8(10) . . . . ?
C124 C119 C120 C121 -1.3(9) . . . . ?
C49 C50 C45 O1 -179.6(5) . . . . ?
C49 C50 C45 C46 -2.1(9) . . . . ?
C52 C51 C56 C55 -0.7(9) . . . . ?
C52 C53 C54 C55 0.0(10) . . . . ?
C63 N3 C67 C66 -0.5(8) . . . . ?
C63 N3 C67 C68 177.1(5) . . . . ?
C63 C81 C82 C83 -179.7(5) . . . . ?
C73 C72 C71 C70 -176.5(6) . . . . ?
C40 C39 C44 C43 -0.9(9) . . . . ?
C123 C124 C119 P4 -176.9(5) . . . . ?
C123 C124 C119 C120 1.8(9) . . . . ?
C105 C106 C101 P3 -168.8(5) . . . . ?
C105 C106 C101 C102 -0.4(9) . . . . ?
C105 C104 C103 C102 -0.3(9) . . . . ?
C43 C42 C41 C40 1.6(11) . . . . ?
C102 O2 C107 C108 97.2(6) . . . . ?
C102 O2 C107 C112 -85.8(6) . . . . ?
C84 C83 C82 C81 -93.2(7) . . . . ?
C84 C83 C88 C87 1.3(10) . . . . ?
C79 C80 C75 C76 1.1(12) . . . . ?
C79 C80 C75 C74 -177.5(7) . . . . ?
C119 P4 C112 C107 106.5(5) . . . . ?
C119 P4 C112 C111 -71.7(5) . . . . ?
C119 P4 C113 C114 -47.0(5) . . . . ?
C119 P4 C113 C118 146.1(5) . . . . ?
C119 C124 C123 C122 -0.2(9) . . . . ?
C48 C47 C46 P2 -174.7(5) . . . . ?
C48 C47 C46 C45 -1.3(9) . . . . ?
C34 C33 C38 C37 1.0(9) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C98 C97 C96 C95 -2.5(10) . . . . ?
C114 C115 C116 C117 -1.3(9) . . . . ?
C67 N3 C63 C81 -178.8(5) . . . . ?
C67 N3 C63 C64 -0.8(8) . . . . ?
C67 C66 C65 C64 -1.2(10) . . . . ?
C97 C98 C99 C100 0.5(11) . . . . ?
C51 P2 C46 C47 -8.7(6) . . . . ?
C51 P2 C46 C45 177.8(4) . . . . ?
C51 P2 C57 C58 -87.9(6) . . . . ?
C51 P2 C57 C62 86.3(5) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C96 C95 C100 C99 -0.6(10) . . . . ?
C38 C33 C34 C35 0.4(9) . . . . ?
C38 C37 C36 C35 -0.2(11) . . . . ?
C44 C39 C40 C41 0.2(10) . . . . ?
C44 C43 C42 C41 -2.3(10) . . . . ?
C101 P3 C89 C90 -55.0(5) . . . . ?
C101 P3 C89 C94 131.7(5) . . . . ?
C101 P3 C95 C96 -20.3(6) . . . . ?
C101 P3 C95 C100 159.2(5) . . . . ?
C101 C106 C105 C104 -2.3(9) . . . . ?
C101 C102 C103 C104 -2.6(9) . . . . ?
C70 C69 C68 N4 1.0(9) . . . . ?
C70 C69 C68 C67 179.4(6) . . . . ?
C117 C118 C113 P4 166.6(5) . . . . ?
C117 C118 C113 C114 -0.3(9) . . . . ?
C66 C67 C68 N4 178.6(5) . . . . ?
C66 C67 C68 C69 0.0(9) . . . . ?
C66 C65 C64 C63 0.0(10) . . . . ?
C42 C43 C44 C39 2.0(10) . . . . ?
C94 C93 C92 C91 -0.8(10) . . . . ?
C11 C10 C9 C8 180.0(6) . . . . ?
C14 C13 C12 C11 -92.6(7) . . . . ?
C14 C13 C18 C17 -0.3(10) . . . . ?
C1 N1 C5 C6 -177.0(6) . . . . ?
C1 N1 C5 C4 2.0(11) . . . . ?
C1 C19 C20 C21 175.3(6) . . . . ?
C1 C2 C3 C4 -1.6(18) . . . . ?
C100 C95 C96 C97 2.2(9) . . . . ?
C122 C121 C120 C119 -0.8(10) . . . . ?
C29 C28 C27 P1 173.3(5) . . . . ?
C29 C28 C27 C32 -5.3(9) . . . . ?
C29 C30 C31 C32 -3.7(11) . . . . ?
C77 C76 C75 C80 -1.4(11) . . . . ?
C77 C76 C75 C74 177.2(7) . . . . ?
C76 C77 C78 C79 0.0(12) . . . . ?
C76 C75 C74 C73 122.0(8) . . . . ?
C85 C86 C87 C88 -0.2(11) . . . . ?
C120 C121 C122 C123 2.4(10) . . . . ?
C103 C102 C101 P3 171.8(5) . . . . ?
C103 C102 C101 C106 2.9(9) . . . . ?
C53 C52 C51 P2 175.1(5) . . . . ?
C53 C52 C51 C56 -0.4(9) . . . . ?
C75 C80 C79 C78 -0.2(12) . . . . ?
C5 N1 C1 C19 175.1(6) . . . . ?
C5 N1 C1 C2 -1.9(11) . . . . ?
C5 C4 C3 C2 1.7(18) . . . . ?
C31 C30 C29 C28 2.4(10) . . . . ?
C6 N2 C10 C11 -179.0(5) . . . . ?
C6 N2 C10 C9 1.1(8) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C6 C5 C4 C3 177.0(9) . . . . ?
C115 C114 C113 P4 -166.5(4) . . . . ?
C115 C114 C113 C118 0.8(8) . . . . ?
C18 C13 C12 C11 85.3(7) . . . . ?
C18 C13 C14 C15 0.4(10) . . . . ?
C10 N2 C6 C7 -1.5(9) . . . . ?
C10 N2 C6 C5 177.6(5) . . . . ?
C37 C36 C35 C34 1.6(11) . . . . ?
C58 C57 C62 C61 1.9(10) . . . . ?
C56 C55 C54 C53 -1.1(10) . . . . ?
C99 C98 C97 C96 1.1(11) . . . . ?
C118 C117 C116 C115 1.9(10) . . . . ?
C19 C1 C2 C3 -175.2(9) . . . . ?
C116 C117 C118 C113 -1.1(9) . . . . ?
C8 C7 C6 N2 0.9(10) . . . . ?
C8 C7 C6 C5 -178.1(6) . . . . ?
C57 P2 C46 C47 -112.7(5) . . . . ?
C57 P2 C46 C45 73.8(5) . . . . ?
C57 P2 C51 C52 -125.7(5) . . . . ?
C57 P2 C51 C56 49.7(6) . . . . ?
C57 C58 C59 C60 0.1(11) . . . . ?
C57 C62 C61 C60 0.2(12) . . . . ?
C54 C55 C56 C51 1.5(10) . . . . ?
C113 P4 C112 C107 -146.5(5) . . . . ?
C113 P4 C112 C111 35.3(6) . . . . ?
C113 P4 C119 C124 150.0(5) . . . . ?
C113 P4 C119 C120 -28.6(6) . . . . ?
C113 C114 C115 C116 0.0(9) . . . . ?
C78 C77 C76 C75 0.9(12) . . . . ?
C59 C60 C61 C62 -2.2(13) . . . . ?
C59 C58 C57 P2 172.2(5) . . . . ?
C59 C58 C57 C62 -2.0(10) . . . . ?
C88 C83 C82 C81 85.8(7) . . . . ?
C88 C83 C84 C85 -1.8(9) . . . . ?
C68 N4 C72 C71 -0.4(8) . . . . ?
C68 N4 C72 C73 177.4(5) . . . . ?
C68 C69 C70 C71 -0.2(9) . . . . ?
C68 C67 C66 C65 -175.9(6) . . . . ?
C21 C22 C23 C24 0.9(14) . . . . ?
C21 C26 C25 C24 1.9(12) . . . . ?
C20 C21 C22 C23 -179.3(8) . . . . ?
C20 C21 C26 C25 177.9(7) . . . . ?
C22 C21 C20 C19 -99.9(9) . . . . ?
C22 C21 C26 C25 -1.6(11) . . . . ?
C26 C21 C20 C19 80.6(9) . . . . ?
C26 C21 C22 C23 0.2(12) . . . . ?
C15 C16 C17 C18 -0.4(11) . . . . ?
C17 C16 C15 C14 0.5(11) . . . . ?
C87 C86 C85 C84 -0.3(10) . . . . ?
C2 C1 C19 C20 -22.5(11) . . . . ?
C4 C5 C6 N2 173.1(7) . . . . ?
C4 C5 C6 C7 -7.9(11) . . . . ?
C25 C24 C23 C22 -0.6(13) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C93 C92 C91 C90 0.1(10) . . . . ?
C91 C90 C89 P3 -173.9(5) . . . . ?
C91 C90 C89 C94 -0.5(9) . . . . ?
C61 C60 C59 C58 2.1(12) . . . . ?
C125 O3 C127 C128 175.7(8) . . . . ?
C127 O3 C125 C126 -177.5(7) . . . . ?
C131 O4 C129 C130 -77.3(16) . . . . ?
C129 O4 C131 C132 -172.7(9) . . . . ?

_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 0.000 0.500 0.000 271.7 62.1 '1.5 C4H10O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2022-02-02
_olex2_date_sample_submission    2022-01-27
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM146_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 0.011
_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 96.7
_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 146.5
_STOE_evaluation_LANA_max_2theta_desired 146.5
_STOE_evaluation_LANA_mean_redundancy 5.4
_STOE_evaluation_LANA_number_refls_after_OR 123971
_STOE_evaluation_LANA_number_refls_outliers 27284
_STOE_evaluation_LANA_number_refls_total 151255
_STOE_evaluation_LANA_number_refls_unique 22922
_STOE_evaluation_LANA_number_refls_written 123971
_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          12.6   28.4   44.2   60.0   75.8   91.6  107.4  123.2  139.0
#----------------------------------------------------------------------------
<Resolution>    5.50   2.93   2.01   1.50   1.25   1.08   0.95   0.88   0.83
N(total)         162   2588   6995  16949  30900  33080  22808  25024  12749
<Redundancy>     1.5    2.7    3.4    5.3    7.6    7.0    4.5    5.3    4.1
Complet. [%%]    65.8   99.3  100.0  100.0  100.0   99.8   99.1   98.0   82.0
<I/sigma>      111.4   46.6   25.3   12.9    8.3    5.6    3.4    1.6    0.6
R(int)         0.026  0.038  0.039  0.053  0.064  0.084  0.152  0.339  0.541
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     MEM146_150K
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '8.4 s'
_STOE_measurement_min_exposure_per_frame '4.0 s'
_STOE_measurement_total_exposure_time '8.5 h'
_STOE_measurement_total_frame_number 3646
_STOE_measurement_total_run_number 66
_STOE_measurement_tube_power     '50.0 W'
