# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cbu211
_database_code_depnum_ccdc_archive 'CCDC 2495574'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H45 Cu N5 O2 P2, C H2 Cl2, F6 P'
_chemical_formula_sum            'C56 H47 Cl2 Cu F6 N5 O2 P3'
_chemical_formula_weight         1163.33
_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 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9697(2)
_cell_length_b                   30.9030(8)
_cell_length_c                   15.7518(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.550(2)
_cell_angle_gamma                90
_cell_volume                     5323.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35679
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.41
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.2723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33930
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.490
_diffrn_reflns_theta_min         2.746
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_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_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9511
_reflns_number_total             12502
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.092
_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)+(0.0756P)²+4.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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 0.34841(4) 0.61709(2) 0.34704(2) 0.02131(10) Uani 1 1 d . . . . .
P1 P 0.41154(6) 0.67243(2) 0.26934(4) 0.02343(15) Uani 1 1 d . . . . .
P2 P 0.15507(6) 0.62481(2) 0.37925(4) 0.02170(14) Uani 1 1 d . . . . .
O1 O 0.65323(19) 0.49775(6) 0.46171(13) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.26378(17) 0.70979(6) 0.40494(12) 0.0263(4) Uani 1 1 d . . . . .
N1 N 0.46948(19) 0.59239(7) 0.44371(13) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.6391(2) 0.55156(8) 0.55985(15) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.3999(2) 0.56011(7) 0.29127(14) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.3806(2) 0.54055(8) 0.21762(15) 0.0294(5) Uani 1 1 d . . . . .
N5 N 0.4552(2) 0.50614(8) 0.22035(15) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.4977(3) 0.60980(9) 0.52400(18) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.4400(3) 0.64839(10) 0.5450(2) 0.0362(7) Uani 1 1 d . . . . .
H2 H 0.383383 0.662055 0.504830 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4661(4) 0.66631(14) 0.6243(3) 0.0638(13) Uani 1 1 d . . . . .
H3 H 0.426830 0.692269 0.639446 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5501(5) 0.64636(16) 0.6822(3) 0.0834(18) Uani 1 1 d . . . . .
H4 H 0.567254 0.658890 0.736906 0.100 Uiso 1 1 calc R . . . .
C5 C 0.6087(4) 0.60904(14) 0.6622(2) 0.0599(12) Uani 1 1 d . . . . .
H5 H 0.666817 0.596232 0.702575 0.072 Uiso 1 1 calc R . . . .
C6 C 0.5831(3) 0.58989(10) 0.58296(19) 0.0326(6) Uani 1 1 d . . . . .
C7 C 0.6090(2) 0.53244(9) 0.48269(17) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.5205(2) 0.55594(8) 0.42533(16) 0.0214(5) Uani 1 1 d . . . . .
C9 C 0.4870(2) 0.53825(8) 0.34119(17) 0.0225(5) Uani 1 1 d . . . . .
C10 C 0.5227(3) 0.50336(9) 0.29505(19) 0.0294(6) Uani 1 1 d . . . . .
H10 H 0.581956 0.482015 0.312206 0.035 Uiso 1 1 calc R . . . .
C11 C 0.7358(3) 0.53069(10) 0.61713(19) 0.0320(6) Uani 1 1 d . . . . .
H11A H 0.736601 0.499222 0.605412 0.038 Uiso 1 1 calc R . . . .
H11B H 0.716843 0.534759 0.677025 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8598(3) 0.54925(14) 0.6053(3) 0.0535(10) Uani 1 1 d . . . . .
H12A H 0.882350 0.542666 0.547744 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.920147 0.536512 0.647236 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.857781 0.580691 0.613214 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.4554(3) 0.47703(12) 0.1458(2) 0.0431(8) Uani 1 1 d . . . . .
H13A H 0.397914 0.488305 0.099406 0.052 Uiso 1 1 calc R . . . .
H13B H 0.426648 0.447972 0.161653 0.052 Uiso 1 1 calc R . . . .
C14 C 0.5804(3) 0.47331(12) 0.1147(2) 0.0400(8) Uani 1 1 d . . . . .
C15 C 0.6405(4) 0.43370(15) 0.1199(3) 0.0637(12) Uani 1 1 d . . . . .
H15 H 0.601544 0.409396 0.142923 0.076 Uiso 1 1 calc R . . . .
C16 C 0.7548(5) 0.4293(2) 0.0925(4) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.796106 0.402298 0.098436 0.107 Uiso 1 1 calc R . . . .
C17 C 0.8093(5) 0.4632(3) 0.0570(3) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.887402 0.459516 0.035862 0.105 Uiso 1 1 calc R . . . .
C18 C 0.7534(4) 0.5031(2) 0.0510(3) 0.0755(16) Uani 1 1 d . . . . .
H18 H 0.793227 0.526938 0.026973 0.091 Uiso 1 1 calc R . . . .
C19 C 0.6364(3) 0.50834(14) 0.0809(2) 0.0500(9) Uani 1 1 d . . . . .
H19 H 0.596933 0.535722 0.077742 0.060 Uiso 1 1 calc R . . . .
C20 C 0.5479(3) 0.66257(9) 0.21286(17) 0.0274(6) Uani 1 1 d . . . . .
C21 C 0.6260(3) 0.62946(10) 0.24204(19) 0.0310(6) Uani 1 1 d . . . . .
H21 H 0.611091 0.614475 0.292848 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7256(3) 0.61804(11) 0.1978(2) 0.0379(7) Uani 1 1 d . . . . .
H22 H 0.778082 0.595235 0.218228 0.045 Uiso 1 1 calc R . . . .
C23 C 0.7486(3) 0.63968(13) 0.1243(2) 0.0411(8) Uani 1 1 d . . . . .
H23 H 0.816347 0.631661 0.093717 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6726(3) 0.67309(12) 0.0953(2) 0.0423(8) Uani 1 1 d . . . . .
H24 H 0.689731 0.688488 0.045368 0.051 Uiso 1 1 calc R . . . .
C25 C 0.5718(3) 0.68438(11) 0.13815(19) 0.0368(7) Uani 1 1 d . . . . .
H25 H 0.519001 0.706907 0.116847 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2949(2) 0.68450(9) 0.18297(17) 0.0253(5) Uani 1 1 d . . . . .
C27 C 0.2492(3) 0.64912(10) 0.13499(18) 0.0315(6) Uani 1 1 d . . . . .
H27 H 0.283657 0.621215 0.145160 0.038 Uiso 1 1 calc R . . . .
C28 C 0.1538(3) 0.65462(11) 0.07257(19) 0.0367(7) Uani 1 1 d . . . . .
H28 H 0.123125 0.630549 0.039982 0.044 Uiso 1 1 calc R . . . .
C29 C 0.1038(3) 0.69500(12) 0.0581(2) 0.0395(7) Uani 1 1 d . . . . .
H29 H 0.037265 0.698688 0.016276 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1500(3) 0.73029(11) 0.1042(2) 0.0385(7) Uani 1 1 d . . . . .
H30 H 0.116230 0.758220 0.093098 0.046 Uiso 1 1 calc R . . . .
C31 C 0.2454(3) 0.72504(9) 0.16667(19) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.276752 0.749353 0.198222 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4384(3) 0.72389(9) 0.32560(17) 0.0262(6) Uani 1 1 d . . . . .
C33 C 0.3587(3) 0.73719(9) 0.38550(17) 0.0265(6) Uani 1 1 d . . . . .
C34 C 0.3782(3) 0.77509(9) 0.4318(2) 0.0344(7) Uani 1 1 d . . . . .
H34 H 0.322397 0.783650 0.471744 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4793(3) 0.80033(10) 0.4193(2) 0.0398(8) Uani 1 1 d . . . . .
H35 H 0.492047 0.826745 0.449541 0.048 Uiso 1 1 calc R . . . .
C36 C 0.5620(3) 0.78705(10) 0.3626(2) 0.0387(7) Uani 1 1 d . . . . .
H36 H 0.633104 0.803839 0.355813 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5417(3) 0.74944(10) 0.31565(19) 0.0338(7) Uani 1 1 d . . . . .
H37 H 0.598541 0.740914 0.276323 0.041 Uiso 1 1 calc R . . . .
C38 C 0.1485(2) 0.71457(9) 0.36190(17) 0.0245(5) Uani 1 1 d . . . . .
C39 C 0.0842(2) 0.67604(9) 0.34588(17) 0.0246(5) Uani 1 1 d . . . . .
C40 C -0.0321(3) 0.67876(10) 0.30299(19) 0.0309(6) Uani 1 1 d . . . . .
H40 H -0.077643 0.653117 0.290084 0.037 Uiso 1 1 calc R . . . .
C41 C -0.0813(3) 0.71867(11) 0.2792(2) 0.0372(7) Uani 1 1 d . . . . .
H41 H -0.159983 0.720108 0.249394 0.045 Uiso 1 1 calc R . . . .
C42 C -0.0174(3) 0.75635(10) 0.2983(2) 0.0359(7) Uani 1 1 d . . . . .
H42 H -0.053065 0.783563 0.283133 0.043 Uiso 1 1 calc R . . . .
C43 C 0.0993(3) 0.75452(9) 0.33968(19) 0.0311(6) Uani 1 1 d . . . . .
H43 H 0.144289 0.780279 0.352462 0.037 Uiso 1 1 calc R . . . .
C44 C 0.0511(2) 0.58347(8) 0.33316(17) 0.0242(5) Uani 1 1 d . . . . .
C45 C -0.0473(3) 0.56795(10) 0.37483(19) 0.0315(6) Uani 1 1 d . . . . .
H45 H -0.064862 0.580119 0.427883 0.038 Uiso 1 1 calc R . . . .
C46 C -0.1197(3) 0.53484(10) 0.3393(2) 0.0364(7) Uani 1 1 d . . . . .
H46 H -0.185725 0.524060 0.368713 0.044 Uiso 1 1 calc R . . . .
C47 C -0.0965(3) 0.51741(10) 0.2614(2) 0.0345(7) Uani 1 1 d . . . . .
H47 H -0.147027 0.494956 0.237009 0.041 Uiso 1 1 calc R . . . .
C48 C 0.0004(3) 0.53275(11) 0.2192(2) 0.0370(7) Uani 1 1 d . . . . .
H48 H 0.016355 0.520951 0.165535 0.044 Uiso 1 1 calc R . . . .
C49 C 0.0744(3) 0.56539(10) 0.25527(19) 0.0319(6) Uani 1 1 d . . . . .
H49 H 0.141710 0.575480 0.226409 0.038 Uiso 1 1 calc R . . . .
C50 C 0.1358(2) 0.62224(8) 0.49325(17) 0.0238(5) Uani 1 1 d . . . . .
C51 C 0.1896(3) 0.58728(9) 0.53816(19) 0.0301(6) Uani 1 1 d . . . . .
H51 H 0.230931 0.565650 0.508622 0.036 Uiso 1 1 calc R . . . .
C52 C 0.1832(3) 0.58382(10) 0.6255(2) 0.0358(7) Uani 1 1 d . . . . .
H52 H 0.220115 0.559906 0.655458 0.043 Uiso 1 1 calc R . . . .
C53 C 0.1232(3) 0.61506(11) 0.6690(2) 0.0384(7) Uani 1 1 d . . . . .
H53 H 0.119118 0.612817 0.728885 0.046 Uiso 1 1 calc R . . . .
C54 C 0.0692(3) 0.64949(11) 0.6251(2) 0.0420(8) Uani 1 1 d . . . . .
H54 H 0.027695 0.670915 0.655048 0.050 Uiso 1 1 calc R . . . .
C55 C 0.0748(3) 0.65333(9) 0.53723(19) 0.0326(6) Uani 1 1 d . . . . .
H55 H 0.036932 0.677172 0.507604 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl 0.74767(12) 0.65819(5) 0.45083(8) 0.0863(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8133(2) 0.72299(9) 0.5801(2) 0.1936(15) Uani 1 1 d . . . . .
C56 C 0.7535(13) 0.7150(4) 0.4945(5) 0.252(8) Uani 1 1 d . . . . .
H56A H 0.794972 0.733312 0.454006 0.303 Uiso 1 1 calc R . . . .
H56B H 0.668257 0.725560 0.494315 0.303 Uiso 1 1 calc R . . . .
P3 P 0.85839(9) 0.61991(3) 0.87419(6) 0.0412(2) Uani 1 1 d . . . . .
F1 F 0.8180(2) 0.64801(8) 0.79118(14) 0.0632(6) Uani 1 1 d . . . . .
F2 F 0.8610(4) 0.57812(9) 0.81690(18) 0.0957(11) Uani 1 1 d . . . . .
F3 F 0.9974(2) 0.63161(10) 0.86143(16) 0.0721(7) Uani 1 1 d . . . . .
F4 F 0.8506(2) 0.66258(7) 0.93056(14) 0.0570(6) Uani 1 1 d . . . . .
F5 F 0.7175(2) 0.61097(9) 0.8870(2) 0.0777(8) Uani 1 1 d . . . . .
F6 F 0.9006(3) 0.59296(9) 0.95723(15) 0.0713(7) Uani 1 1 d . . . . .


_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 2.2441(8) . ?
Cu1 P2 2.2323(8) . ?
Cu1 N1 2.084(2) . ?
Cu1 N3 2.066(2) . ?
P1 C20 1.826(3) . ?
P1 C26 1.831(3) . ?
P1 C32 1.833(3) . ?
P2 C39 1.823(3) . ?
P2 C44 1.824(3) . ?
P2 C50 1.826(3) . ?
O1 C7 1.233(3) . ?
O2 C33 1.395(3) . ?
O2 C38 1.394(3) . ?
N1 C1 1.387(3) . ?
N1 C8 1.301(3) . ?
N2 C6 1.396(4) . ?
N2 C7 1.368(3) . ?
N2 C11 1.484(3) . ?
N3 N4 1.311(3) . ?
N3 C9 1.367(3) . ?
N4 N5 1.341(3) . ?
N5 C10 1.342(4) . ?
N5 C13 1.479(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.369(6) . ?
C5 C6 1.390(4) . ?
C7 C8 1.465(4) . ?
C8 C9 1.454(4) . ?
C9 C10 1.374(4) . ?
C11 C12 1.501(4) . ?
C13 C14 1.498(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.372(5) . ?
C15 C16 1.365(7) . ?
C16 C17 1.350(9) . ?
C17 C18 1.378(8) . ?
C18 C19 1.411(6) . ?
C20 C21 1.389(4) . ?
C20 C25 1.399(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.377(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.386(5) . ?
C26 C27 1.399(4) . ?
C26 C31 1.381(4) . ?
C27 C28 1.389(4) . ?
C28 C29 1.375(5) . ?
C29 C30 1.384(5) . ?
C30 C31 1.388(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.400(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.383(5) . ?
C35 C36 1.384(5) . ?
C36 C37 1.386(4) . ?
C38 C39 1.397(4) . ?
C38 C43 1.382(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.380(5) . ?
C42 C43 1.390(4) . ?
C44 C45 1.392(4) . ?
C44 C49 1.390(4) . ?
C45 C46 1.386(4) . ?
C46 C47 1.382(4) . ?
C47 C48 1.382(5) . ?
C48 C49 1.388(4) . ?
C50 C51 1.396(4) . ?
C50 C55 1.387(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.381(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.396(4) . ?
Cl1 C56 1.886(11) . ?
Cl2 C56 1.472(9) . ?
P3 F1 1.603(2) . ?
P3 F2 1.577(3) . ?
P3 F3 1.596(3) . ?
P3 F4 1.596(2) . ?
P3 F5 1.598(3) . ?
P3 F6 1.588(2) . ?

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 112.49(3) . . ?
N1 Cu1 P1 118.12(6) . . ?
N1 Cu1 P2 115.77(6) . . ?
N3 Cu1 P1 108.11(7) . . ?
N3 Cu1 P2 118.96(7) . . ?
N3 Cu1 N1 79.55(9) . . ?
C20 P1 Cu1 116.03(10) . . ?
C20 P1 C26 102.90(12) . . ?
C20 P1 C32 105.89(13) . . ?
C26 P1 Cu1 109.44(9) . . ?
C26 P1 C32 104.99(12) . . ?
C32 P1 Cu1 116.24(9) . . ?
C39 P2 Cu1 114.74(9) . . ?
C39 P2 C44 104.73(12) . . ?
C39 P2 C50 103.96(12) . . ?
C44 P2 Cu1 114.21(9) . . ?
C44 P2 C50 104.09(12) . . ?
C50 P2 Cu1 113.89(9) . . ?
C38 O2 C33 119.5(2) . . ?
C1 N1 Cu1 127.39(18) . . ?
C8 N1 Cu1 114.52(17) . . ?
C8 N1 C1 118.1(2) . . ?
C6 N2 C11 121.2(2) . . ?
C7 N2 C6 121.2(2) . . ?
C7 N2 C11 117.5(2) . . ?
N4 N3 Cu1 137.66(19) . . ?
N4 N3 C9 109.7(2) . . ?
C9 N3 Cu1 112.26(17) . . ?
N3 N4 N5 106.4(2) . . ?
N4 N5 C10 111.8(2) . . ?
N4 N5 C13 119.7(3) . . ?
C10 N5 C13 128.4(3) . . ?
N1 C1 C2 118.3(3) . . ?
N1 C1 C6 121.4(2) . . ?
C2 C1 C6 120.4(3) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C4 119.8(3) . . ?
C5 C4 C3 121.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
N2 C6 C1 118.9(3) . . ?
C5 C6 N2 122.3(3) . . ?
C5 C6 C1 118.9(3) . . ?
O1 C7 N2 122.8(2) . . ?
O1 C7 C8 121.4(2) . . ?
N2 C7 C8 115.8(2) . . ?
N1 C8 C7 124.6(2) . . ?
N1 C8 C9 116.5(2) . . ?
C9 C8 C7 118.9(2) . . ?
N3 C9 C8 116.9(2) . . ?
N3 C9 C10 107.4(2) . . ?
C10 C9 C8 135.7(3) . . ?
N5 C10 C9 104.6(2) . . ?
N2 C11 C12 111.7(2) . . ?
N5 C13 C14 111.4(3) . . ?
C15 C14 C13 119.4(4) . . ?
C19 C14 C13 121.1(3) . . ?
C19 C14 C15 119.6(4) . . ?
C16 C15 C14 120.8(5) . . ?
C17 C16 C15 120.1(5) . . ?
C16 C17 C18 120.9(5) . . ?
C17 C18 C19 119.5(5) . . ?
C14 C19 C18 119.1(4) . . ?
C21 C20 P1 118.0(2) . . ?
C21 C20 C25 118.8(3) . . ?
C25 C20 P1 123.0(2) . . ?
C22 C21 C20 120.7(3) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C24 119.7(3) . . ?
C23 C24 C25 120.7(3) . . ?
C24 C25 C20 120.0(3) . . ?
C27 C26 P1 116.2(2) . . ?
C31 C26 P1 124.3(2) . . ?
C31 C26 C27 119.3(3) . . ?
C28 C27 C26 120.3(3) . . ?
C29 C28 C27 119.8(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C31 120.3(3) . . ?
C26 C31 C30 120.1(3) . . ?
C33 C32 P1 119.7(2) . . ?
C33 C32 C37 117.7(3) . . ?
C37 C32 P1 122.4(2) . . ?
O2 C33 C32 119.2(2) . . ?
C34 C33 O2 118.9(3) . . ?
C34 C33 C32 121.6(3) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C37 120.5(3) . . ?
C36 C37 C32 120.7(3) . . ?
O2 C38 C39 115.1(2) . . ?
C43 C38 O2 122.6(2) . . ?
C43 C38 C39 122.3(3) . . ?
C38 C39 P2 119.3(2) . . ?
C38 C39 C40 117.7(2) . . ?
C40 C39 P2 122.9(2) . . ?
C41 C40 C39 120.3(3) . . ?
C42 C41 C40 120.8(3) . . ?
C41 C42 C43 120.0(3) . . ?
C38 C43 C42 118.8(3) . . ?
C45 C44 P2 122.5(2) . . ?
C49 C44 P2 118.7(2) . . ?
C49 C44 C45 118.8(3) . . ?
C46 C45 C44 120.4(3) . . ?
C47 C46 C45 120.4(3) . . ?
C48 C47 C46 119.8(3) . . ?
C47 C48 C49 120.0(3) . . ?
C48 C49 C44 120.7(3) . . ?
C51 C50 P2 117.0(2) . . ?
C55 C50 P2 124.0(2) . . ?
C55 C50 C51 118.9(3) . . ?
C52 C51 C50 120.6(3) . . ?
C53 C52 C51 120.1(3) . . ?
C54 C53 C52 119.6(3) . . ?
C53 C54 C55 120.9(3) . . ?
C50 C55 C54 119.8(3) . . ?
Cl2 C56 Cl1 119.3(5) . . ?
F2 P3 F1 89.62(15) . . ?
F2 P3 F3 93.03(19) . . ?
F2 P3 F4 177.78(17) . . ?
F2 P3 F5 89.53(19) . . ?
F2 P3 F6 91.40(15) . . ?
F3 P3 F1 88.83(14) . . ?
F3 P3 F4 88.68(14) . . ?
F3 P3 F5 176.86(16) . . ?
F4 P3 F1 89.01(13) . . ?
F4 P3 F5 88.72(14) . . ?
F5 P3 F1 89.37(15) . . ?
F6 P3 F1 178.64(16) . . ?
F6 P3 F3 90.20(15) . . ?
F6 P3 F4 90.01(14) . . ?
F6 P3 F5 91.55(16) . . ?

_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_cbu204-com
_database_code_depnum_ccdc_archive 'CCDC 2495572'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 N2 O Si'
_chemical_formula_sum            'C21 H30 N2 O Si'
_chemical_formula_weight         354.56
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 '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                   8.5621(3)
_cell_length_b                   11.0550(4)
_cell_length_c                   12.5523(5)
_cell_angle_alpha                65.642(3)
_cell_angle_beta                 73.994(3)
_cell_angle_gamma                74.747(3)
_cell_volume                     1025.16(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21411
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.33
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.3002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12050
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         63.936
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.951
_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_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4443
_reflns_number_total             4913
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.065
_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)+(0.0506P)²+0.2445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0964
_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:
 C11(H11), C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_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
Si1 Si 0.68316(3) 0.72520(3) 0.45768(2) 0.02272(8) Uani 1 1 d . . . . .
O1 O 0.60441(9) 0.63423(8) 0.12452(7) 0.02980(17) Uani 1 1 d . . . . .
N1 N 0.91858(11) 0.36839(9) 0.24945(8) 0.02766(19) Uani 1 1 d . . . . .
N2 N 0.76411(11) 0.47435(9) 0.04833(8) 0.02743(19) Uani 1 1 d . . . . .
C1 C 0.80506(13) 0.47689(11) 0.23043(9) 0.0256(2) Uani 1 1 d . . . . .
C2 C 0.72468(13) 0.52761(11) 0.12917(9) 0.0257(2) Uani 1 1 d . . . . .
C3 C 0.88763(13) 0.36347(11) 0.06471(9) 0.0263(2) Uani 1 1 d . . . . .
C4 C 0.94252(14) 0.30315(12) -0.02151(10) 0.0322(2) Uani 1 1 d . . . . .
H4 H 0.895346 0.339793 -0.090894 0.039 Uiso 1 1 calc R . . . .
C5 C 1.06419(15) 0.19139(13) -0.00518(11) 0.0362(3) Uani 1 1 d . . . . .
H5 H 1.101292 0.151548 -0.063864 0.043 Uiso 1 1 calc R . . . .
C6 C 1.13444(15) 0.13528(12) 0.09729(11) 0.0351(2) Uani 1 1 d . . . . .
H6 H 1.217061 0.056943 0.108094 0.042 Uiso 1 1 calc R . . . .
C7 C 1.08433(14) 0.19303(12) 0.18186(10) 0.0323(2) Uani 1 1 d . . . . .
H7 H 1.132519 0.154876 0.250861 0.039 Uiso 1 1 calc R . . . .
C8 C 0.96149(13) 0.30885(11) 0.16639(9) 0.0267(2) Uani 1 1 d . . . . .
C9 C 0.76223(13) 0.54850(11) 0.31023(10) 0.0276(2) Uani 1 1 d . . . . .
C10 C 0.72871(13) 0.61388(11) 0.37256(10) 0.0282(2) Uani 1 1 d . . . . .
C11 C 0.50374(13) 0.85867(11) 0.40425(10) 0.0305(2) Uani 1 1 d . . . . .
H11 H 0.479698 0.921612 0.447715 0.037 Uiso 1 1 calc R . . . .
C12 C 0.34872(16) 0.79699(15) 0.43531(15) 0.0462(3) Uani 1 1 d . . . . .
H12A H 0.369356 0.732460 0.395958 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.256783 0.868578 0.408055 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.320934 0.750514 0.521770 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.54058(17) 0.94228(14) 0.27093(12) 0.0437(3) Uani 1 1 d . . . . .
H13A H 0.631935 0.989501 0.253860 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.442382 1.008244 0.247784 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.571008 0.882659 0.225755 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.87722(12) 0.79502(11) 0.42593(9) 0.0265(2) Uani 1 1 d . . . . .
H14 H 0.951684 0.723805 0.478408 0.032 Uiso 1 1 calc R . . . .
C15 C 0.97244(14) 0.82598(12) 0.29745(10) 0.0329(2) Uani 1 1 d . . . . .
H15A H 0.989435 0.747215 0.275771 0.049 Uiso 1 1 calc GR . . . .
H15B H 1.079567 0.847421 0.290814 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.909200 0.903106 0.243613 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.84392(15) 0.91983(13) 0.45898(12) 0.0371(3) Uani 1 1 d . . . . .
H16A H 0.772856 0.993075 0.408253 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.948598 0.948266 0.447129 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.789039 0.897827 0.542659 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.62416(14) 0.61837(12) 0.61953(10) 0.0302(2) Uani 1 1 d . . . . .
H17 H 0.531233 0.575233 0.625887 0.036 Uiso 1 1 calc R . . . .
C18 C 0.5605(2) 0.69950(16) 0.70131(12) 0.0501(4) Uani 1 1 d . . . . .
H18A H 0.649548 0.740643 0.700340 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.522999 0.639432 0.782751 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.468428 0.770290 0.673144 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.76516(18) 0.50393(15) 0.66261(13) 0.0496(3) Uani 1 1 d . . . . .
H19A H 0.803376 0.453722 0.608942 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.725988 0.443168 0.743355 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.856400 0.541636 0.663129 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.51775(14) 0.68731(12) 0.02598(10) 0.0313(2) Uani 1 1 d . . . . .
H20A H 0.454727 0.620891 0.031588 0.038 Uiso 1 1 calc R . . . .
H20B H 0.596546 0.708782 -0.050964 0.038 Uiso 1 1 calc R . . . .
C21 C 0.40295(15) 0.81306(12) 0.03571(12) 0.0376(3) Uani 1 1 d . . . . .
H21A H 0.337463 0.851323 -0.027182 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.467483 0.878976 0.026915 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.329199 0.790695 0.113736 0.056 Uiso 1 1 calc GR . . . .


_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
Si1 C10 1.8467(11) . ?
Si1 C11 1.8831(11) . ?
Si1 C14 1.8898(11) . ?
Si1 C17 1.8832(11) . ?
O1 C2 1.3382(13) . ?
O1 C20 1.4503(13) . ?
N1 C1 1.3110(14) . ?
N1 C8 1.3722(13) . ?
N2 C2 1.3000(13) . ?
N2 C3 1.3759(14) . ?
C1 C2 1.4474(15) . ?
C1 C9 1.4365(14) . ?
C3 C4 1.4096(14) . ?
C3 C8 1.4149(15) . ?
C4 C5 1.3731(17) . ?
C5 C6 1.4047(18) . ?
C6 C7 1.3720(16) . ?
C7 C8 1.4079(15) . ?
C9 C10 1.2043(15) . ?
C11 C12 1.5330(17) . ?
C11 C13 1.5299(17) . ?
C14 C15 1.5327(15) . ?
C14 C16 1.5353(15) . ?
C17 C18 1.5326(17) . ?
C17 C19 1.5305(18) . ?
C20 C21 1.5061(16) . ?

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
C10 Si1 C11 106.35(5) . . ?
C10 Si1 C14 106.74(5) . . ?
C10 Si1 C17 106.98(5) . . ?
C11 Si1 C14 113.30(5) . . ?
C17 Si1 C11 110.68(5) . . ?
C17 Si1 C14 112.33(5) . . ?
C2 O1 C20 117.18(8) . . ?
C1 N1 C8 116.73(9) . . ?
C2 N2 C3 115.99(9) . . ?
N1 C1 C2 121.32(9) . . ?
N1 C1 C9 119.31(9) . . ?
C9 C1 C2 119.35(9) . . ?
O1 C2 C1 115.02(9) . . ?
N2 C2 O1 121.72(10) . . ?
N2 C2 C1 123.26(10) . . ?
N2 C3 C4 119.55(10) . . ?
N2 C3 C8 121.29(9) . . ?
C4 C3 C8 119.16(10) . . ?
C5 C4 C3 119.97(11) . . ?
C4 C5 C6 120.77(10) . . ?
C7 C6 C5 120.33(11) . . ?
C6 C7 C8 120.00(11) . . ?
N1 C8 C3 121.28(10) . . ?
N1 C8 C7 118.98(10) . . ?
C7 C8 C3 119.72(10) . . ?
C10 C9 C1 176.85(11) . . ?
C9 C10 Si1 175.49(10) . . ?
C12 C11 Si1 111.07(8) . . ?
C13 C11 Si1 113.03(8) . . ?
C13 C11 C12 110.33(11) . . ?
C15 C14 Si1 114.01(7) . . ?
C15 C14 C16 109.83(9) . . ?
C16 C14 Si1 112.23(7) . . ?
C18 C17 Si1 113.59(8) . . ?
C19 C17 Si1 111.44(8) . . ?
C19 C17 C18 111.14(11) . . ?
O1 C20 C21 105.98(9) . . ?

_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_cbu209
_database_code_depnum_ccdc_archive 'CCDC 2495573'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N5 O'
_chemical_formula_sum            'C19 H17 N5 O'
_chemical_formula_weight         331.38
_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 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   7.9579(2)
_cell_length_b                   18.3644(7)
_cell_length_c                   11.2638(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.225(2)
_cell_angle_gamma                90
_cell_volume                     1643.51(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25696
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.30
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.481
_diffrn_reflns_theta_min         4.010
_diffrn_ambient_temperature      150
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 2222 frames, detector distance = 80 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           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3293
_reflns_number_total             3957
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.059
_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)+(0.0525P)²+0.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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
O1 O 0.68256(9) 0.57577(4) 0.66452(6) 0.02408(16) Uani 1 1 d . . . . .
N1 N 0.75593(11) 0.48745(4) 0.53227(7) 0.02244(18) Uani 1 1 d . . . . .
N2 N 0.63934(10) 0.58142(4) 0.34767(7) 0.02085(18) Uani 1 1 d . . . . .
N3 N 0.54293(11) 0.72197(4) 0.39238(7) 0.02214(18) Uani 1 1 d . . . . .
N4 N 0.48347(11) 0.78257(4) 0.43372(7) 0.02280(18) Uani 1 1 d . . . . .
N5 N 0.46781(10) 0.77328(4) 0.55167(7) 0.01846(17) Uani 1 1 d . . . . .
C1 C 0.76617(12) 0.46797(5) 0.41504(9) 0.0209(2) Uani 1 1 d . . . . .
C2 C 0.70805(12) 0.51521(5) 0.32295(8) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.72242(14) 0.49426(6) 0.20355(9) 0.0278(2) Uani 1 1 d . . . . .
H3 H 0.684339 0.526052 0.141163 0.033 Uiso 1 1 calc R . . . .
C4 C 0.79108(15) 0.42824(6) 0.17719(10) 0.0304(2) Uani 1 1 d . . . . .
H4 H 0.800928 0.414510 0.096567 0.036 Uiso 1 1 calc R . . . .
C5 C 0.84715(14) 0.38062(6) 0.26903(10) 0.0298(2) Uani 1 1 d . . . . .
H5 H 0.893377 0.334671 0.249960 0.036 Uiso 1 1 calc R . . . .
C6 C 0.83549(14) 0.40012(5) 0.38593(9) 0.0271(2) Uani 1 1 d . . . . .
H6 H 0.874246 0.367776 0.447353 0.033 Uiso 1 1 calc R . . . .
C7 C 0.69348(12) 0.55131(5) 0.55290(8) 0.01967(19) Uani 1 1 d . . . . .
C8 C 0.63253(11) 0.60043(5) 0.45954(8) 0.01828(19) Uani 1 1 d . . . . .
C9 C 0.56538(11) 0.67301(5) 0.48381(8) 0.01809(19) Uani 1 1 d . . . . .
C10 C 0.51746(11) 0.70613(5) 0.58634(8) 0.01925(19) Uani 1 1 d . . . . .
H10 H 0.519094 0.686060 0.664125 0.023 Uiso 1 1 calc R . . . .
C11 C 0.74751(14) 0.52746(6) 0.75833(9) 0.0275(2) Uani 1 1 d . . . . .
H11A H 0.863986 0.512400 0.743677 0.033 Uiso 1 1 calc R . . . .
H11B H 0.676587 0.483293 0.761640 0.033 Uiso 1 1 calc R . . . .
C12 C 0.74417(18) 0.56920(8) 0.87305(10) 0.0421(3) Uani 1 1 d . . . . .
H12A H 0.812760 0.613287 0.867893 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.789640 0.538722 0.938673 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.627947 0.582784 0.887343 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.39957(12) 0.83229(5) 0.62166(8) 0.02049(19) Uani 1 1 d . . . . .
H13A H 0.408773 0.878658 0.577658 0.025 Uiso 1 1 calc R . . . .
H13B H 0.467689 0.836914 0.697579 0.025 Uiso 1 1 calc R . . . .
C14 C 0.21805(12) 0.81986(5) 0.64797(8) 0.01896(19) Uani 1 1 d . . . . .
C15 C 0.16370(12) 0.83765(5) 0.75973(9) 0.0237(2) Uani 1 1 d . . . . .
H15 H 0.241621 0.856122 0.819261 0.028 Uiso 1 1 calc R . . . .
C16 C -0.00332(13) 0.82851(6) 0.78437(10) 0.0291(2) Uani 1 1 d . . . . .
H16 H -0.039770 0.841205 0.860535 0.035 Uiso 1 1 calc R . . . .
C17 C -0.11791(13) 0.80090(6) 0.69851(10) 0.0299(2) Uani 1 1 d . . . . .
H17 H -0.232227 0.794061 0.716038 0.036 Uiso 1 1 calc R . . . .
C18 C -0.06459(13) 0.78336(6) 0.58696(9) 0.0271(2) Uani 1 1 d . . . . .
H18 H -0.142855 0.764696 0.527813 0.032 Uiso 1 1 calc R . . . .
C19 C 0.10207(12) 0.79288(5) 0.56130(9) 0.0220(2) Uani 1 1 d . . . . .
H19 H 0.137603 0.781031 0.484537 0.026 Uiso 1 1 calc R . . . .


_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
O1 C7 1.3425(12) . ?
O1 C11 1.4524(11) . ?
N1 C1 1.3750(13) . ?
N1 C7 1.2997(12) . ?
N2 C2 1.3682(12) . ?
N2 C8 1.3116(12) . ?
N3 N4 1.3054(11) . ?
N3 C9 1.3712(12) . ?
N4 N5 1.3522(11) . ?
N5 C10 1.3460(12) . ?
N5 C13 1.4626(12) . ?
C1 C2 1.4101(13) . ?
C1 C6 1.4088(14) . ?
C2 C3 1.4096(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3692(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.4078(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.3727(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.4482(12) . ?
C8 C9 1.4674(13) . ?
C9 C10 1.3779(13) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5040(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5082(13) . ?
C14 C15 1.3927(14) . ?
C14 C19 1.3961(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.3832(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3873(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3866(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3842(15) . ?
C19 H19 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
C7 O1 C11 115.96(7) . . ?
C7 N1 C1 116.77(8) . . ?
C8 N2 C2 118.08(8) . . ?
N4 N3 C9 109.00(8) . . ?
N3 N4 N5 107.35(7) . . ?
N4 N5 C13 119.58(7) . . ?
C10 N5 N4 111.03(8) . . ?
C10 N5 C13 129.37(8) . . ?
N1 C1 C2 120.77(9) . . ?
N1 C1 C6 119.92(9) . . ?
C6 C1 C2 119.31(9) . . ?
N2 C2 C1 121.02(9) . . ?
N2 C2 C3 119.44(9) . . ?
C3 C2 C1 119.54(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.22(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.30(10) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.47(10) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.16(9) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 C8 115.78(8) . . ?
N1 C7 O1 120.99(8) . . ?
N1 C7 C8 123.23(9) . . ?
N2 C8 C7 120.10(8) . . ?
N2 C8 C9 117.13(8) . . ?
C7 C8 C9 122.75(8) . . ?
N3 C9 C8 119.28(8) . . ?
N3 C9 C10 108.03(8) . . ?
C10 C9 C8 132.69(8) . . ?
N5 C10 C9 104.59(8) . . ?
N5 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
O1 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
O1 C11 C12 106.91(9) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.1 . . ?
N5 C13 H13B 109.1 . . ?
N5 C13 C14 112.49(7) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 119.45(8) . . ?
C15 C14 C19 119.24(9) . . ?
C19 C14 C13 121.28(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.25(9) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.39(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.60(10) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.36(9) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.16(9) . . ?
C18 C19 H19 119.9 . . ?

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
O1 C7 C8 N2 179.48(8) . . . . ?
O1 C7 C8 C9 1.01(13) . . . . ?
N1 C1 C2 N2 -0.30(14) . . . . ?
N1 C1 C2 C3 179.07(9) . . . . ?
N1 C1 C6 C5 -179.52(10) . . . . ?
N1 C7 C8 N2 -0.26(14) . . . . ?
N1 C7 C8 C9 -178.74(9) . . . . ?
N2 C2 C3 C4 179.91(10) . . . . ?
N2 C8 C9 N3 -12.00(12) . . . . ?
N2 C8 C9 C10 168.87(10) . . . . ?
N3 N4 N5 C10 -0.06(10) . . . . ?
N3 N4 N5 C13 -178.54(8) . . . . ?
N3 C9 C10 N5 0.26(10) . . . . ?
N4 N3 C9 C8 -179.63(8) . . . . ?
N4 N3 C9 C10 -0.31(10) . . . . ?
N4 N5 C10 C9 -0.12(10) . . . . ?
N4 N5 C13 C14 101.89(9) . . . . ?
N5 C13 C14 C15 140.02(9) . . . . ?
N5 C13 C14 C19 -41.92(12) . . . . ?
C1 N1 C7 O1 -178.27(8) . . . . ?
C1 N1 C7 C8 1.46(14) . . . . ?
C1 C2 C3 C4 0.53(16) . . . . ?
C2 N2 C8 C7 -1.25(13) . . . . ?
C2 N2 C8 C9 177.31(8) . . . . ?
C2 C1 C6 C5 0.45(15) . . . . ?
C2 C3 C4 C5 0.30(17) . . . . ?
C3 C4 C5 C6 -0.76(17) . . . . ?
C4 C5 C6 C1 0.38(17) . . . . ?
C6 C1 C2 N2 179.73(9) . . . . ?
C6 C1 C2 C3 -0.90(15) . . . . ?
C7 O1 C11 C12 172.59(9) . . . . ?
C7 N1 C1 C2 -1.17(14) . . . . ?
C7 N1 C1 C6 178.79(9) . . . . ?
C7 C8 C9 N3 166.51(9) . . . . ?
C7 C8 C9 C10 -12.62(15) . . . . ?
C8 N2 C2 C1 1.51(14) . . . . ?
C8 N2 C2 C3 -177.85(9) . . . . ?
C8 C9 C10 N5 179.46(9) . . . . ?
C9 N3 N4 N5 0.22(10) . . . . ?
C10 N5 C13 C14 -76.27(11) . . . . ?
C11 O1 C7 N1 1.27(13) . . . . ?
C11 O1 C7 C8 -178.48(8) . . . . ?
C13 N5 C10 C9 178.16(8) . . . . ?
C13 C14 C15 C16 178.21(9) . . . . ?
C13 C14 C19 C18 -178.68(9) . . . . ?
C14 C15 C16 C17 0.63(16) . . . . ?
C15 C14 C19 C18 -0.61(14) . . . . ?
C15 C16 C17 C18 -0.86(17) . . . . ?
C16 C17 C18 C19 0.35(17) . . . . ?
C17 C18 C19 C14 0.39(16) . . . . ?
C19 C14 C15 C16 0.11(14) . . . . ?

_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_cbu212
_database_code_depnum_ccdc_archive 'CCDC 2495575'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H45 Cu N5 O2 P2, 3(C H2 Cl2), 2(F3 P0.5)'
_chemical_formula_sum            'C58 H51 Cl6 Cu F6 N5 O2 P3'
_chemical_formula_weight         1333.19
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9180 3.6940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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                   14.1830(3)
_cell_length_b                   14.4936(3)
_cell_length_c                   17.2084(4)
_cell_angle_alpha                71.464(2)
_cell_angle_beta                 83.167(2)
_cell_angle_gamma                63.560(2)
_cell_volume                     3002.03(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45945
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.00
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    4.419
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            36294
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         64.181
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_temperature      180
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.952
_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           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11122
_reflns_number_total             14466
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         14466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.037
_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)+(0.1837P)²+3.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2858
_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:
 C9(H9A,H9B), C13(H13A,H13B), C58(H58A,H58B), C56(H56A,H56B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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 0.29941(4) 0.49336(4) 0.73025(3) 0.03829(17) Uani 1 1 d . . . . .
P1 P 0.12382(8) 0.57806(8) 0.74181(6) 0.0422(2) Uani 1 1 d . . . . .
P2 P 0.38489(8) 0.49067(8) 0.83314(6) 0.0376(2) Uani 1 1 d . . . . .
O1 O 0.4208(3) 0.3831(3) 0.46368(18) 0.0588(8) Uani 1 1 d . . . . .
O2 O 0.2033(2) 0.7123(2) 0.77765(19) 0.0474(6) Uani 1 1 d . . . . .
N1 N 0.3396(3) 0.5350(3) 0.6053(2) 0.0410(7) Uani 1 1 d . . . . .
N2 N 0.3759(3) 0.5644(4) 0.4363(2) 0.0541(9) Uani 1 1 d . . . . .
N3 N 0.3599(3) 0.3458(3) 0.7102(2) 0.0425(7) Uani 1 1 d . . . . .
N4 N 0.3819(3) 0.2463(3) 0.7543(2) 0.0505(8) Uani 1 1 d . . . . .
N5 N 0.4275(4) 0.1856(3) 0.7032(2) 0.0545(9) Uani 1 1 d . . . . .
C1 C 0.3235(3) 0.6343(4) 0.5528(3) 0.0462(9) Uani 1 1 d . . . . .
C2 C 0.2881(4) 0.7239(4) 0.5835(3) 0.0563(11) Uani 1 1 d . . . . .
H2 H 0.275282 0.715073 0.640269 0.068 Uiso 1 1 calc R . . . .
C3 C 0.2726(5) 0.8228(4) 0.5311(4) 0.0684(14) Uani 1 1 d . . . . .
H3 H 0.247919 0.883111 0.551496 0.082 Uiso 1 1 calc R . . . .
C4 C 0.2930(5) 0.8362(5) 0.4469(4) 0.0732(15) Uani 1 1 d . . . . .
H4 H 0.283346 0.905263 0.411328 0.088 Uiso 1 1 calc R . . . .
C5 C 0.3258(4) 0.7527(5) 0.4163(3) 0.0632(12) Uani 1 1 d . . . . .
H5 H 0.338266 0.763238 0.359394 0.076 Uiso 1 1 calc R . . . .
C6 C 0.3420(4) 0.6487(4) 0.4687(3) 0.0507(10) Uani 1 1 d . . . . .
C7 C 0.3904(4) 0.4711(4) 0.4877(2) 0.0479(9) Uani 1 1 d . . . . .
C8 C 0.3733(3) 0.4540(3) 0.5741(2) 0.0428(8) Uani 1 1 d . . . . .
C9 C 0.4276(6) 0.3987(6) 0.3757(3) 0.0753(17) Uani 1 1 d . . . . .
H9A H 0.363571 0.461365 0.347035 0.090 Uiso 1 1 calc R . . . .
H9B H 0.489586 0.412381 0.354330 0.090 Uiso 1 1 calc R . . . .
C10 C 0.4372(8) 0.3020(7) 0.3620(4) 0.105(3) Uani 1 1 d . . . . .
H10A H 0.442437 0.310059 0.303071 0.157 Uiso 1 1 calc GR . . . .
H10B H 0.375124 0.289598 0.382738 0.157 Uiso 1 1 calc GR . . . .
H10C H 0.500619 0.240419 0.390717 0.157 Uiso 1 1 calc GR . . . .
C11 C 0.3899(3) 0.3491(4) 0.6313(2) 0.0438(8) Uani 1 1 d . . . . .
C12 C 0.4339(4) 0.2454(4) 0.6271(3) 0.0525(10) Uani 1 1 d . . . . .
H12 H 0.462544 0.221291 0.580606 0.063 Uiso 1 1 calc R . . . .
C13 C 0.4711(6) 0.0667(4) 0.7357(4) 0.0742(17) Uani 1 1 d . . . . .
H13A H 0.459545 0.038077 0.694386 0.089 Uiso 1 1 calc R . . . .
H13B H 0.433122 0.046953 0.785526 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5877(6) 0.0153(4) 0.7565(4) 0.0727(16) Uani 1 1 d . . . . .
C15 C 0.6549(7) -0.0791(5) 0.7365(5) 0.097(3) Uani 1 1 d . . . . .
H15 H 0.628766 -0.109463 0.707825 0.116 Uiso 1 1 calc R . . . .
C16 C 0.7606(7) -0.1274(6) 0.7595(7) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.805251 -0.193665 0.748689 0.132 Uiso 1 1 calc R . . . .
C17 C 0.8019(8) -0.0861(7) 0.7953(6) 0.112(3) Uani 1 1 d . . . . .
H17 H 0.875302 -0.120271 0.807756 0.134 Uiso 1 1 calc R . . . .
C18 C 0.7376(7) 0.0076(7) 0.8146(6) 0.110(3) Uani 1 1 d . . . . .
H18 H 0.765940 0.037816 0.841723 0.132 Uiso 1 1 calc R . . . .
C19 C 0.6309(6) 0.0573(6) 0.7939(5) 0.089(2) Uani 1 1 d . . . . .
H19 H 0.586971 0.122592 0.806431 0.107 Uiso 1 1 calc R . . . .
C20 C 0.0483(4) 0.4995(4) 0.7587(3) 0.0508(10) Uani 1 1 d . . . . .
C21 C 0.0968(5) 0.3906(4) 0.8032(3) 0.0598(11) Uani 1 1 d . . . . .
H21 H 0.168423 0.358077 0.820828 0.072 Uiso 1 1 calc R . . . .
C22 C 0.0394(6) 0.3297(6) 0.8218(4) 0.0749(16) Uani 1 1 d . . . . .
H22 H 0.072167 0.255692 0.852793 0.090 Uiso 1 1 calc R . . . .
C23 C -0.0624(7) 0.3747(7) 0.7963(5) 0.090(2) Uani 1 1 d . . . . .
H23 H -0.100416 0.332035 0.808975 0.108 Uiso 1 1 calc R . . . .
C24 C -0.1105(5) 0.4809(7) 0.7524(4) 0.0794(19) Uani 1 1 d . . . . .
H24 H -0.182012 0.511701 0.735029 0.095 Uiso 1 1 calc R . . . .
C25 C -0.0563(4) 0.5456(5) 0.7325(3) 0.0629(12) Uani 1 1 d . . . . .
H25 H -0.090385 0.619564 0.701694 0.075 Uiso 1 1 calc R . . . .
C26 C 0.0594(3) 0.6928(4) 0.6520(3) 0.0516(10) Uani 1 1 d . . . . .
C27 C 0.0682(4) 0.6703(5) 0.5780(3) 0.0636(12) Uani 1 1 d . . . . .
H27 H 0.102350 0.597861 0.576233 0.076 Uiso 1 1 calc R . . . .
C28 C 0.0266(6) 0.7548(6) 0.5067(4) 0.0809(18) Uani 1 1 d . . . . .
H28 H 0.032752 0.739423 0.456120 0.097 Uiso 1 1 calc R . . . .
C29 C -0.0222(6) 0.8579(6) 0.5077(4) 0.090(2) Uani 1 1 d . . . . .
H29 H -0.050178 0.914063 0.458041 0.109 Uiso 1 1 calc R . . . .
C30 C -0.0323(6) 0.8836(5) 0.5806(4) 0.0843(18) Uani 1 1 d . . . . .
H30 H -0.066483 0.956489 0.581261 0.101 Uiso 1 1 calc R . . . .
C31 C 0.0096(4) 0.7985(4) 0.6533(4) 0.0657(13) Uani 1 1 d . . . . .
H31 H 0.003425 0.814116 0.703737 0.079 Uiso 1 1 calc R . . . .
C32 C 0.0853(3) 0.6339(3) 0.8278(3) 0.0435(8) Uani 1 1 d . . . . .
C33 C 0.1325(3) 0.6957(3) 0.8377(3) 0.0446(8) Uani 1 1 d . . . . .
C34 C 0.1087(4) 0.7400(4) 0.9016(3) 0.0519(10) Uani 1 1 d . . . . .
H34 H 0.139904 0.784294 0.905711 0.062 Uiso 1 1 calc R . . . .
C35 C 0.0384(4) 0.7189(4) 0.9597(3) 0.0562(11) Uani 1 1 d . . . . .
H35 H 0.021117 0.748838 1.004042 0.067 Uiso 1 1 calc R . . . .
C36 C -0.0066(4) 0.6543(4) 0.9530(3) 0.0555(10) Uani 1 1 d . . . . .
H36 H -0.052784 0.638056 0.993949 0.067 Uiso 1 1 calc R . . . .
C37 C 0.0149(3) 0.6136(4) 0.8878(3) 0.0494(9) Uani 1 1 d . . . . .
H37 H -0.018169 0.571150 0.883166 0.059 Uiso 1 1 calc R . . . .
C38 C 0.2917(3) 0.7151(3) 0.8031(3) 0.0462(9) Uani 1 1 d . . . . .
C39 C 0.3825(3) 0.6192(3) 0.8310(2) 0.0413(8) Uani 1 1 d . . . . .
C40 C 0.4689(4) 0.6270(4) 0.8534(3) 0.0458(9) Uani 1 1 d . . . . .
H40 H 0.531217 0.562993 0.873871 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4662(4) 0.7265(4) 0.8465(3) 0.0550(10) Uani 1 1 d . . . . .
H41 H 0.526219 0.730022 0.862286 0.066 Uiso 1 1 calc R . . . .
C42 C 0.3772(5) 0.8188(4) 0.8170(4) 0.0661(13) Uani 1 1 d . . . . .
H42 H 0.375477 0.886781 0.811835 0.079 Uiso 1 1 calc R . . . .
C43 C 0.2896(4) 0.8140(4) 0.7946(4) 0.0615(12) Uani 1 1 d . . . . .
H43 H 0.227950 0.878536 0.773502 0.074 Uiso 1 1 calc R . . . .
C44 C 0.3312(3) 0.4465(3) 0.9327(2) 0.0414(8) Uani 1 1 d . . . . .
C45 C 0.3045(3) 0.5019(4) 0.9907(3) 0.0462(9) Uani 1 1 d . . . . .
H45 H 0.313360 0.566113 0.979206 0.055 Uiso 1 1 calc R . . . .
C46 C 0.2649(4) 0.4636(4) 1.0655(3) 0.0551(10) Uani 1 1 d . . . . .
H46 H 0.246202 0.501624 1.105026 0.066 Uiso 1 1 calc R . . . .
C47 C 0.2529(4) 0.3701(5) 1.0817(3) 0.0618(12) Uani 1 1 d . . . . .
H47 H 0.225487 0.344038 1.132665 0.074 Uiso 1 1 calc R . . . .
C48 C 0.2799(4) 0.3142(5) 1.0257(3) 0.0622(12) Uani 1 1 d . . . . .
H48 H 0.272187 0.249192 1.038359 0.075 Uiso 1 1 calc R . . . .
C49 C 0.3183(4) 0.3519(4) 0.9504(3) 0.0503(9) Uani 1 1 d . . . . .
H49 H 0.335839 0.313585 0.911151 0.060 Uiso 1 1 calc R . . . .
C50 C 0.5241(3) 0.3971(3) 0.8484(2) 0.0404(8) Uani 1 1 d . . . . .
C51 C 0.5747(4) 0.3491(4) 0.9251(3) 0.0509(9) Uani 1 1 d . . . . .
H51 H 0.536076 0.364900 0.971961 0.061 Uiso 1 1 calc R . . . .
C52 C 0.6807(4) 0.2785(4) 0.9337(3) 0.0565(11) Uani 1 1 d . . . . .
H52 H 0.714542 0.245666 0.986332 0.068 Uiso 1 1 calc R . . . .
C53 C 0.7370(4) 0.2560(4) 0.8657(3) 0.0583(11) Uani 1 1 d . . . . .
H53 H 0.810027 0.208616 0.871429 0.070 Uiso 1 1 calc R . . . .
C54 C 0.6883(4) 0.3014(4) 0.7901(3) 0.0605(12) Uani 1 1 d . . . . .
H54 H 0.727435 0.285034 0.743603 0.073 Uiso 1 1 calc R . . . .
C55 C 0.5810(3) 0.3719(4) 0.7811(3) 0.0488(9) Uani 1 1 d . . . . .
H55 H 0.547081 0.402597 0.728589 0.059 Uiso 1 1 calc R . . . .
Cl5 Cl -0.0416(8) 1.0883(6) 0.7152(3) 0.316(5) Uani 1 1 d . . . . .
Cl6 Cl 0.1775(7) 1.0831(4) 0.6795(4) 0.279(4) Uani 1 1 d . . . . .
C58 C 0.0899(9) 1.1077(7) 0.7324(6) 0.104(3) Uani 1 1 d . . . . .
H58A H 0.065098 1.183974 0.730449 0.125 Uiso 1 1 calc R . . . .
H58B H 0.117210 1.063292 0.788956 0.125 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2800(3) 0.1045(3) 0.9172(3) 0.1852(16) Uani 1 1 d . . . . .
Cl2 Cl 0.4587(3) -0.0963(2) 0.9718(2) 0.1513(12) Uani 1 1 d . . . . .
C56 C 0.3135(17) -0.0062(13) 0.9747(11) 0.224(10) Uani 1 1 d . . . . .
H56A H 0.272754 -0.039927 0.961371 0.268 Uiso 1 1 calc R . . . .
H56B H 0.296273 -0.001355 1.031181 0.268 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1425(2) 0.3517(3) 0.61699(16) 0.1299(9) Uani 1 1 d . . . . .
Cl4 Cl 0.1513(3) 0.4721(5) 0.45292(19) 0.193(2) Uani 1 1 d . . . . .
C57 C 0.1741(10) 0.3437(13) 0.5213(6) 0.145(5) Uani 1 1 d . . . . .
H57A H 0.131256 0.315272 0.503585 0.173 Uiso 1 1 calc R . . . .
H57B H 0.249260 0.293225 0.520568 0.173 Uiso 1 1 calc R . . . .
P3 P 0.000000 1.000000 1.000000 0.0780(7) Uani 1 2 d S T P . .
F1 F -0.0673(4) 0.9881(3) 0.9384(3) 0.0941(13) Uani 1 1 d . . . . .
F2 F 0.1057(4) 0.9358(3) 0.9581(3) 0.0982(13) Uani 1 1 d . . . . .
F3 F 0.0090(4) 0.8884(2) 1.0647(3) 0.0963(14) Uani 1 1 d . . . . .
P4 P 0.500000 0.000000 0.500000 0.190(3) Uani 1 2 d S T P . .
F4 F 0.3793(13) 0.0988(10) 0.4854(10) 0.295(7) Uani 1 1 d . . . . .
F5 F 0.5343(13) 0.0450(8) 0.4110(5) 0.283(8) Uani 1 1 d . . . . .
F6 F 0.4629(11) -0.0655(8) 0.4700(5) 0.223(5) Uani 1 1 d . . . . .


_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 2.2502(11) . ?
Cu1 P2 2.2430(11) . ?
Cu1 N1 2.122(3) . ?
Cu1 N3 2.048(3) . ?
P1 C20 1.824(4) . ?
P1 C26 1.827(5) . ?
P1 C32 1.821(4) . ?
P2 C39 1.836(4) . ?
P2 C44 1.830(4) . ?
P2 C50 1.822(4) . ?
O1 C7 1.336(6) . ?
O1 C9 1.457(5) . ?
O2 C33 1.395(5) . ?
O2 C38 1.396(5) . ?
N1 C1 1.367(5) . ?
N1 C8 1.318(5) . ?
N2 C6 1.372(7) . ?
N2 C7 1.300(6) . ?
N3 N4 1.308(5) . ?
N3 C11 1.366(5) . ?
N4 N5 1.348(5) . ?
N5 C12 1.339(6) . ?
N5 C13 1.477(7) . ?
C1 C2 1.417(7) . ?
C1 C6 1.406(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.343(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(7) . ?
C7 C8 1.435(5) . ?
C8 C11 1.457(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.439(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(10) . ?
C14 C15 1.399(8) . ?
C14 C19 1.356(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.308(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(7) . ?
C20 C25 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 C31 1.380(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.343(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.407(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(6) . ?
C32 C37 1.404(6) . ?
C33 C34 1.379(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(6) . ?
C38 C43 1.381(6) . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(6) . ?
C44 C49 1.396(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(6) . ?
C50 C55 1.382(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.366(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(7) . ?
C55 H55 0.9500 . ?
Cl5 C58 2.072(14) . ?
Cl6 C58 1.429(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl1 C56 1.485(17) . ?
Cl2 C56 1.89(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl3 C57 1.680(9) . ?
Cl4 C57 1.765(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
P3 F1 1.602(3) 2_577 ?
P3 F1 1.602(3) . ?
P3 F2 1.599(5) 2_577 ?
P3 F2 1.599(5) . ?
P3 F3 1.605(4) . ?
P3 F3 1.605(4) 2_577 ?
P4 F4 1.654(14) 2_656 ?
P4 F4 1.654(14) . ?
P4 F5 1.574(9) . ?
P4 F5 1.574(9) 2_656 ?
P4 F6 1.505(8) 2_656 ?
P4 F6 1.505(8) . ?

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 111.09(4) . . ?
N1 Cu1 P1 109.78(10) . . ?
N1 Cu1 P2 123.77(9) . . ?
N3 Cu1 P1 117.62(10) . . ?
N3 Cu1 P2 112.06(10) . . ?
N3 Cu1 N1 79.68(13) . . ?
C20 P1 Cu1 118.11(17) . . ?
C20 P1 C26 104.1(2) . . ?
C26 P1 Cu1 112.97(15) . . ?
C32 P1 Cu1 113.44(13) . . ?
C32 P1 C20 101.87(19) . . ?
C32 P1 C26 104.8(2) . . ?
C39 P2 Cu1 116.92(14) . . ?
C44 P2 Cu1 111.53(13) . . ?
C44 P2 C39 104.35(17) . . ?
C50 P2 Cu1 116.63(13) . . ?
C50 P2 C39 103.55(18) . . ?
C50 P2 C44 102.15(18) . . ?
C7 O1 C9 116.6(4) . . ?
C33 O2 C38 117.1(3) . . ?
C1 N1 Cu1 129.0(3) . . ?
C8 N1 Cu1 112.9(3) . . ?
C8 N1 C1 117.6(3) . . ?
C7 N2 C6 116.3(4) . . ?
N4 N3 Cu1 136.6(3) . . ?
N4 N3 C11 110.0(3) . . ?
C11 N3 Cu1 113.3(3) . . ?
N3 N4 N5 105.8(3) . . ?
N4 N5 C13 119.8(4) . . ?
C12 N5 N4 111.9(4) . . ?
C12 N5 C13 128.0(4) . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 C6 120.8(4) . . ?
C6 C1 C2 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C1 121.4(4) . . ?
N2 C6 C5 119.4(4) . . ?
C1 C6 C5 119.2(5) . . ?
O1 C7 C8 114.5(4) . . ?
N2 C7 O1 122.1(4) . . ?
N2 C7 C8 123.4(4) . . ?
N1 C8 C7 120.6(4) . . ?
N1 C8 C11 116.5(3) . . ?
C7 C8 C11 123.0(4) . . ?
O1 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 O1 107.8(5) . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C8 117.2(4) . . ?
N3 C11 C12 107.5(4) . . ?
C12 C11 C8 135.3(4) . . ?
N5 C12 C11 104.7(4) . . ?
N5 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
N5 C13 H13A 109.2 . . ?
N5 C13 H13B 109.2 . . ?
N5 C13 C14 112.1(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 119.7(7) . . ?
C19 C14 C13 122.5(5) . . ?
C19 C14 C15 117.7(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(9) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.2(8) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(10) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(10) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.9(7) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 P1 117.9(4) . . ?
C25 C20 P1 122.5(4) . . ?
C25 C20 C21 119.5(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 118.8(6) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 P1 116.7(4) . . ?
C31 C26 P1 123.7(4) . . ?
C31 C26 C27 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(6) . . ?
C31 C30 H30 120.9 . . ?
C26 C31 C30 120.7(6) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 118.4(3) . . ?
C33 C32 C37 117.4(4) . . ?
C37 C32 P1 124.0(3) . . ?
C32 C33 O2 115.7(4) . . ?
C34 C33 O2 122.1(4) . . ?
C34 C33 C32 122.2(4) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
O2 C38 C39 119.8(3) . . ?
C43 C38 O2 118.8(4) . . ?
C43 C38 C39 121.2(4) . . ?
C38 C39 P2 119.6(3) . . ?
C40 C39 P2 123.0(3) . . ?
C40 C39 C38 117.3(4) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 119.8(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P2 123.0(3) . . ?
C45 C44 C49 119.4(4) . . ?
C49 C44 P2 117.6(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
C51 C50 P2 122.6(3) . . ?
C55 C50 P2 118.4(3) . . ?
C55 C50 C51 119.0(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.1(4) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
Cl5 C58 H58A 107.0 . . ?
Cl5 C58 H58B 107.0 . . ?
Cl6 C58 Cl5 121.2(6) . . ?
Cl6 C58 H58A 107.0 . . ?
Cl6 C58 H58B 107.0 . . ?
H58A C58 H58B 106.8 . . ?
Cl1 C56 Cl2 113.8(8) . . ?
Cl1 C56 H56A 108.8 . . ?
Cl1 C56 H56B 108.8 . . ?
Cl2 C56 H56A 108.8 . . ?
Cl2 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
Cl3 C57 Cl4 110.5(8) . . ?
Cl3 C57 H57A 109.6 . . ?
Cl3 C57 H57B 109.6 . . ?
Cl4 C57 H57A 109.6 . . ?
Cl4 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
F1 P3 F1 180.0(2) . 2_577 ?
F1 P3 F3 90.10(19) 2_577 2_577 ?
F1 P3 F3 89.90(19) . 2_577 ?
F1 P3 F3 89.90(19) 2_577 . ?
F1 P3 F3 90.10(19) . . ?
F2 P3 F1 89.6(2) . . ?
F2 P3 F1 89.6(2) 2_577 2_577 ?
F2 P3 F1 90.4(2) 2_577 . ?
F2 P3 F1 90.4(2) . 2_577 ?
F2 P3 F2 180.0 . 2_577 ?
F2 P3 F3 89.8(2) 2_577 . ?
F2 P3 F3 90.2(2) 2_577 2_577 ?
F2 P3 F3 90.2(2) . . ?
F2 P3 F3 89.8(2) . 2_577 ?
F3 P3 F3 180.0 . 2_577 ?
F4 P4 F4 180.0 . 2_656 ?
F5 P4 F4 86.6(8) . 2_656 ?
F5 P4 F4 86.6(8) 2_656 . ?
F5 P4 F4 93.4(8) . . ?
F5 P4 F4 93.4(8) 2_656 2_656 ?
F5 P4 F5 180.0 2_656 . ?
F6 P4 F4 89.5(8) 2_656 2_656 ?
F6 P4 F4 89.5(8) . . ?
F6 P4 F4 90.5(8) . 2_656 ?
F6 P4 F4 90.5(8) 2_656 . ?
F6 P4 F5 90.6(5) . . ?
F6 P4 F5 90.6(5) 2_656 2_656 ?
F6 P4 F5 89.4(5) . 2_656 ?
F6 P4 F5 89.4(5) 2_656 . ?
F6 P4 F6 180.0 . 2_656 ?

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 31.9(4) . . . . ?
Cu1 P1 C20 C25 -151.5(3) . . . . ?
Cu1 P1 C26 C27 61.7(4) . . . . ?
Cu1 P1 C26 C31 -114.1(4) . . . . ?
Cu1 P1 C32 C33 48.8(4) . . . . ?
Cu1 P1 C32 C37 -127.5(3) . . . . ?
Cu1 P2 C39 C38 36.7(4) . . . . ?
Cu1 P2 C39 C40 -140.9(3) . . . . ?
Cu1 P2 C44 C45 -131.0(3) . . . . ?
Cu1 P2 C44 C49 49.8(4) . . . . ?
Cu1 P2 C50 C51 -149.5(3) . . . . ?
Cu1 P2 C50 C55 29.6(4) . . . . ?
Cu1 N1 C1 C2 9.4(6) . . . . ?
Cu1 N1 C1 C6 -170.9(3) . . . . ?
Cu1 N1 C8 C7 171.5(3) . . . . ?
Cu1 N1 C8 C11 -7.5(4) . . . . ?
Cu1 N3 N4 N5 -175.9(3) . . . . ?
Cu1 N3 C11 C8 -1.1(5) . . . . ?
Cu1 N3 C11 C12 176.8(3) . . . . ?
P1 C20 C21 C22 175.9(4) . . . . ?
P1 C20 C25 C24 -176.1(4) . . . . ?
P1 C26 C27 C28 -176.0(5) . . . . ?
P1 C26 C31 C30 175.7(5) . . . . ?
P1 C32 C33 O2 2.3(5) . . . . ?
P1 C32 C33 C34 -179.3(3) . . . . ?
P1 C32 C37 C36 176.9(4) . . . . ?
P2 C39 C40 C41 176.2(3) . . . . ?
P2 C44 C45 C46 -179.5(3) . . . . ?
P2 C44 C49 C48 178.7(4) . . . . ?
P2 C50 C51 C52 -179.9(4) . . . . ?
P2 C50 C55 C54 179.2(4) . . . . ?
O1 C7 C8 N1 -177.7(4) . . . . ?
O1 C7 C8 C11 1.3(6) . . . . ?
O2 C33 C34 C35 -179.2(4) . . . . ?
O2 C38 C39 P2 0.5(5) . . . . ?
O2 C38 C39 C40 178.3(4) . . . . ?
O2 C38 C43 C42 -178.0(5) . . . . ?
N1 C1 C2 C3 179.6(5) . . . . ?
N1 C1 C6 N2 0.5(6) . . . . ?
N1 C1 C6 C5 -179.1(4) . . . . ?
N1 C8 C11 N3 6.0(5) . . . . ?
N1 C8 C11 C12 -171.1(5) . . . . ?
N2 C7 C8 N1 1.1(7) . . . . ?
N2 C7 C8 C11 -179.9(4) . . . . ?
N3 N4 N5 C12 -0.5(5) . . . . ?
N3 N4 N5 C13 174.5(5) . . . . ?
N3 C11 C12 N5 0.3(5) . . . . ?
N4 N3 C11 C8 -178.6(4) . . . . ?
N4 N3 C11 C12 -0.7(5) . . . . ?
N4 N5 C12 C11 0.1(6) . . . . ?
N4 N5 C13 C14 -94.5(6) . . . . ?
N5 C13 C14 C15 -138.4(5) . . . . ?
N5 C13 C14 C19 41.4(8) . . . . ?
C1 N1 C8 C7 -1.0(6) . . . . ?
C1 N1 C8 C11 180.0(3) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C1 C6 N2 -179.7(4) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C4 C5 C6 N2 -179.8(5) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C6 N2 C7 O1 178.4(4) . . . . ?
C6 N2 C7 C8 -0.4(6) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C7 O1 C9 C10 -166.9(6) . . . . ?
C7 N2 C6 C1 -0.4(6) . . . . ?
C7 N2 C6 C5 179.2(4) . . . . ?
C7 C8 C11 N3 -173.0(4) . . . . ?
C7 C8 C11 C12 9.9(8) . . . . ?
C8 N1 C1 C2 -179.5(4) . . . . ?
C8 N1 C1 C6 0.2(6) . . . . ?
C8 C11 C12 N5 177.7(5) . . . . ?
C9 O1 C7 N2 -5.6(7) . . . . ?
C9 O1 C7 C8 173.2(4) . . . . ?
C11 N3 N4 N5 0.7(5) . . . . ?
C12 N5 C13 C14 79.5(7) . . . . ?
C13 N5 C12 C11 -174.3(5) . . . . ?
C13 C14 C15 C16 -177.2(6) . . . . ?
C13 C14 C19 C18 178.3(7) . . . . ?
C14 C15 C16 C17 -3.6(12) . . . . ?
C15 C14 C19 C18 -2.0(11) . . . . ?
C15 C16 C17 C18 2.8(14) . . . . ?
C16 C17 C18 C19 -1.5(14) . . . . ?
C17 C18 C19 C14 1.1(13) . . . . ?
C19 C14 C15 C16 3.1(10) . . . . ?
C20 P1 C26 C27 -67.7(4) . . . . ?
C20 P1 C26 C31 116.6(4) . . . . ?
C20 P1 C32 C33 176.8(3) . . . . ?
C20 P1 C32 C37 0.5(4) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C21 C20 C25 C24 0.5(7) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C25 C20 C21 C22 -0.8(7) . . . . ?
C26 P1 C20 C21 158.1(4) . . . . ?
C26 P1 C20 C25 -25.3(4) . . . . ?
C26 P1 C32 C33 -74.9(4) . . . . ?
C26 P1 C32 C37 108.8(4) . . . . ?
C26 C27 C28 C29 -0.1(10) . . . . ?
C27 C26 C31 C30 0.0(8) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C29 C30 C31 C26 0.2(10) . . . . ?
C31 C26 C27 C28 0.0(8) . . . . ?
C32 P1 C20 C21 -93.0(4) . . . . ?
C32 P1 C20 C25 83.6(4) . . . . ?
C32 P1 C26 C27 -174.3(4) . . . . ?
C32 P1 C26 C31 9.9(5) . . . . ?
C32 C33 C34 C35 2.5(7) . . . . ?
C33 O2 C38 C39 87.3(5) . . . . ?
C33 O2 C38 C43 -97.1(5) . . . . ?
C33 C32 C37 C36 0.6(7) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C35 C36 C37 -2.2(8) . . . . ?
C35 C36 C37 C32 1.9(7) . . . . ?
C37 C32 C33 O2 178.8(4) . . . . ?
C37 C32 C33 C34 -2.8(6) . . . . ?
C38 O2 C33 C32 -144.2(4) . . . . ?
C38 O2 C33 C34 37.5(6) . . . . ?
C38 C39 C40 C41 -1.5(6) . . . . ?
C39 P2 C44 C45 -3.9(4) . . . . ?
C39 P2 C44 C49 176.9(3) . . . . ?
C39 P2 C50 C51 80.6(4) . . . . ?
C39 P2 C50 C55 -100.3(3) . . . . ?
C39 C38 C43 C42 -2.5(8) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C38 0.8(9) . . . . ?
C43 C38 C39 P2 -175.0(4) . . . . ?
C43 C38 C39 C40 2.8(6) . . . . ?
C44 P2 C39 C38 -87.0(3) . . . . ?
C44 P2 C39 C40 95.4(3) . . . . ?
C44 P2 C50 C51 -27.6(4) . . . . ?
C44 P2 C50 C55 151.5(3) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C44 C49 C48 -0.4(7) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C46 C47 C48 C49 -1.1(8) . . . . ?
C47 C48 C49 C44 1.1(8) . . . . ?
C49 C44 C45 C46 -0.3(6) . . . . ?
C50 P2 C39 C38 166.4(3) . . . . ?
C50 P2 C39 C40 -11.2(4) . . . . ?
C50 P2 C44 C45 103.7(4) . . . . ?
C50 P2 C44 C49 -75.5(4) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
C51 C50 C55 C54 -1.6(7) . . . . ?
C51 C52 C53 C54 -1.2(8) . . . . ?
C52 C53 C54 C55 0.5(8) . . . . ?
C53 C54 C55 C50 0.9(8) . . . . ?
C55 C50 C51 C52 1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
