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

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

data_cbu34
_database_code_depnum_ccdc_archive 'CCDC 2074014'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_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         'C58 H45 Cu N5 O P2, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C60 H49 B Cl4 Cu F4 N5 O P2'
_chemical_formula_weight         1210.13
_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'
B B 0.0070 0.0030 '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                   14.6581(6)
_cell_length_b                   15.3265(7)
_cell_length_c                   16.0358(5)
_cell_angle_alpha                62.258(3)
_cell_angle_beta                 79.347(3)
_cell_angle_gamma                62.225(3)
_cell_volume                     2818.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35551
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.38
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.5773
_exptl_absorpt_correction_T_min  0.2770
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38702
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.566
_diffrn_reflns_theta_min         2.711
_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 0.990
_diffrn_measured_fraction_theta_max 0.975
_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           2.860
_diffrn_source_power             0.200
_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                10663
_reflns_number_total             13345
_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         1.295
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.048
_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)+(0.1597P)²+3.3730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2424
_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), C59(H59A,H59B), C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
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 0.72420(4) 0.64321(4) 0.68259(3) 0.02383(15) Uani 1 1 d . . . . .
P1 P 0.84938(6) 0.69598(7) 0.61444(6) 0.02309(18) Uani 1 1 d . . . . .
P2 P 0.63805(6) 0.70633(7) 0.79253(6) 0.02509(19) Uani 1 1 d . . . . .
O1 O 0.85778(18) 0.6651(2) 0.80616(16) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.4993(2) 0.7565(2) 0.6179(2) 0.0262(6) Uani 1 1 d . . . . .
N2 N 0.5946(2) 0.6989(2) 0.6021(2) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.5938(2) 0.6307(2) 0.5723(2) 0.0259(6) Uani 1 1 d . . . . .
N4 N 0.7667(2) 0.4803(2) 0.7081(2) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.8281(3) 0.2635(3) 0.7366(3) 0.0394(8) Uani 1 1 d . . . . .
C1 C 0.4371(3) 0.7243(3) 0.5986(2) 0.0255(6) Uani 1 1 d . . . . .
C2 C 0.4969(3) 0.6439(3) 0.5689(2) 0.0286(7) Uani 1 1 d . . . . .
H2 H 0.474732 0.606121 0.550210 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3254(3) 0.7731(3) 0.6108(2) 0.0264(7) Uani 1 1 d . . . . .
C4 C 0.2630(3) 0.7373(3) 0.5920(3) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.292957 0.679572 0.573236 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1567(3) 0.7865(4) 0.6010(3) 0.0386(9) Uani 1 1 d . . . . .
H5 H 0.114197 0.763385 0.586516 0.046 Uiso 1 1 calc R . . . .
C6 C 0.1125(3) 0.8680(4) 0.6304(3) 0.0393(9) Uani 1 1 d . . . . .
H6 H 0.040036 0.900636 0.637064 0.047 Uiso 1 1 calc R . . . .
C7 C 0.1754(3) 0.9025(3) 0.6504(3) 0.0384(8) Uani 1 1 d . . . . .
H7 H 0.145478 0.958211 0.671538 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2802(3) 0.8564(3) 0.6398(3) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.321977 0.881642 0.652357 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6911(3) 0.5537(3) 0.5534(2) 0.0313(7) Uani 1 1 d . . . . .
H9A H 0.734579 0.591899 0.517355 0.038 Uiso 1 1 calc R . . . .
H9B H 0.677249 0.526289 0.514420 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7486(3) 0.4578(3) 0.6441(2) 0.0276(7) Uani 1 1 d . . . . .
C11 C 0.7833(3) 0.3470(3) 0.6578(3) 0.0335(8) Uani 1 1 d . . . . .
C12 C 0.7692(4) 0.3243(4) 0.5803(3) 0.0415(9) Uani 1 1 d . . . . .
H12A H 0.807024 0.245546 0.598000 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.795816 0.364382 0.521775 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.695701 0.348265 0.570641 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.8161(3) 0.3921(3) 0.7921(2) 0.0284(7) Uani 1 1 d . . . . .
C14 C 0.8433(3) 0.2834(3) 0.8066(3) 0.0362(8) Uani 1 1 d . . . . .
C15 C 0.8859(4) 0.1959(4) 0.8937(3) 0.0474(11) Uani 1 1 d . . . . .
H15 H 0.903323 0.123633 0.903894 0.057 Uiso 1 1 calc R . . . .
C16 C 0.9034(3) 0.2130(3) 0.9659(3) 0.0420(10) Uani 1 1 d . . . . .
C17 C 0.9449(4) 0.1242(4) 1.0578(3) 0.0567(13) Uani 1 1 d . . . . .
H17 H 0.960115 0.051801 1.069967 0.068 Uiso 1 1 calc R . . . .
C18 C 0.9624(4) 0.1426(4) 1.1269(3) 0.0559(13) Uani 1 1 d . . . . .
H18 H 0.991763 0.082817 1.186218 0.067 Uiso 1 1 calc R . . . .
C19 C 0.9374(3) 0.2500(4) 1.1113(3) 0.0456(10) Uani 1 1 d . . . . .
H19 H 0.948362 0.262162 1.160733 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8976(3) 0.3362(4) 1.0259(3) 0.0380(9) Uani 1 1 d . . . . .
H20 H 0.881149 0.407894 1.016562 0.046 Uiso 1 1 calc R . . . .
C21 C 0.8801(3) 0.3209(3) 0.9500(3) 0.0336(8) Uani 1 1 d . . . . .
C22 C 0.8369(3) 0.4086(3) 0.8629(3) 0.0305(7) Uani 1 1 d . . . . .
H22 H 0.821643 0.480586 0.851986 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9809(3) 0.5875(3) 0.6399(2) 0.0254(6) Uani 1 1 d . . . . .
C24 C 1.0052(3) 0.4997(3) 0.6195(3) 0.0359(8) Uani 1 1 d . . . . .
H24 H 0.952666 0.495590 0.596691 0.043 Uiso 1 1 calc R . . . .
C25 C 1.1054(3) 0.4190(4) 0.6325(3) 0.0425(9) Uani 1 1 d . . . . .
H25 H 1.121028 0.359723 0.618699 0.051 Uiso 1 1 calc R . . . .
C26 C 1.1826(3) 0.4235(3) 0.6652(3) 0.0368(8) Uani 1 1 d . . . . .
H26 H 1.251455 0.368482 0.672536 0.044 Uiso 1 1 calc R . . . .
C27 C 1.1595(3) 0.5087(3) 0.6876(3) 0.0339(8) Uani 1 1 d . . . . .
H27 H 1.212458 0.511761 0.710962 0.041 Uiso 1 1 calc R . . . .
C28 C 1.0589(3) 0.5894(3) 0.6757(2) 0.0274(7) Uani 1 1 d . . . . .
H28 H 1.043155 0.646731 0.692349 0.033 Uiso 1 1 calc R . . . .
C29 C 0.8434(3) 0.7683(3) 0.4856(2) 0.0249(6) Uani 1 1 d . . . . .
C30 C 0.9313(3) 0.7696(3) 0.4336(3) 0.0298(7) Uani 1 1 d . . . . .
H30 H 0.997087 0.729694 0.465154 0.036 Uiso 1 1 calc R . . . .
C31 C 0.9224(3) 0.8291(3) 0.3360(3) 0.0354(8) Uani 1 1 d . . . . .
H31 H 0.982120 0.829773 0.300983 0.042 Uiso 1 1 calc R . . . .
C32 C 0.8265(3) 0.8876(3) 0.2900(3) 0.0377(9) Uani 1 1 d . . . . .
H32 H 0.820480 0.928242 0.223287 0.045 Uiso 1 1 calc R . . . .
C33 C 0.7396(3) 0.8869(4) 0.3406(3) 0.0371(8) Uani 1 1 d . . . . .
H33 H 0.673874 0.927542 0.308796 0.045 Uiso 1 1 calc R . . . .
C34 C 0.7479(3) 0.8270(3) 0.4381(2) 0.0305(7) Uani 1 1 d . . . . .
H34 H 0.687886 0.826072 0.472450 0.037 Uiso 1 1 calc R . . . .
C35 C 0.8481(2) 0.7947(3) 0.6487(2) 0.0243(6) Uani 1 1 d . . . . .
C36 C 0.8430(2) 0.7708(3) 0.7444(2) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.8254(3) 0.8489(3) 0.7744(3) 0.0313(7) Uani 1 1 d . . . . .
H37 H 0.821784 0.831571 0.839644 0.038 Uiso 1 1 calc R . . . .
C38 C 0.8133(3) 0.9523(3) 0.7076(3) 0.0341(8) Uani 1 1 d . . . . .
H38 H 0.799822 1.006935 0.727102 0.041 Uiso 1 1 calc R . . . .
C39 C 0.8207(3) 0.9765(3) 0.6130(3) 0.0329(7) Uani 1 1 d . . . . .
H39 H 0.813691 1.047157 0.567663 0.039 Uiso 1 1 calc R . . . .
C40 C 0.8383(3) 0.8983(3) 0.5841(2) 0.0284(7) Uani 1 1 d . . . . .
H40 H 0.843850 0.915707 0.518809 0.034 Uiso 1 1 calc R . . . .
C41 C 0.8108(3) 0.6479(3) 0.8930(2) 0.0262(6) Uani 1 1 d . . . . .
C42 C 0.7095(3) 0.6590(3) 0.8992(2) 0.0289(7) Uani 1 1 d . . . . .
C43 C 0.6690(3) 0.6326(4) 0.9888(3) 0.0371(9) Uani 1 1 d . . . . .
H43 H 0.600653 0.638953 0.995821 0.045 Uiso 1 1 calc R . . . .
C44 C 0.7253(4) 0.5976(4) 1.0677(3) 0.0439(10) Uani 1 1 d . . . . .
H44 H 0.695762 0.579950 1.127809 0.053 Uiso 1 1 calc R . . . .
C45 C 0.8248(3) 0.5881(4) 1.0591(3) 0.0409(9) Uani 1 1 d . . . . .
H45 H 0.863520 0.564692 1.113038 0.049 Uiso 1 1 calc R . . . .
C46 C 0.8679(3) 0.6133(3) 0.9706(3) 0.0339(8) Uani 1 1 d . . . . .
H46 H 0.936375 0.606528 0.964035 0.041 Uiso 1 1 calc R . . . .
C47 C 0.5868(3) 0.8549(3) 0.7457(3) 0.0289(7) Uani 1 1 d . . . . .
C48 C 0.5766(3) 0.9162(3) 0.6479(3) 0.0317(7) Uani 1 1 d . . . . .
H48 H 0.591717 0.880767 0.608430 0.038 Uiso 1 1 calc R . . . .
C49 C 0.5446(3) 1.0289(3) 0.6078(4) 0.0449(10) Uani 1 1 d . . . . .
H49 H 0.537972 1.069871 0.541119 0.054 Uiso 1 1 calc R . . . .
C50 C 0.5224(4) 1.0813(4) 0.6649(4) 0.0519(12) Uani 1 1 d . . . . .
H50 H 0.501530 1.158039 0.637548 0.062 Uiso 1 1 calc R . . . .
C51 C 0.5307(4) 1.0217(4) 0.7613(4) 0.0539(13) Uani 1 1 d . . . . .
H51 H 0.514243 1.057991 0.800358 0.065 Uiso 1 1 calc R . . . .
C52 C 0.5630(3) 0.9083(4) 0.8028(3) 0.0428(9) Uani 1 1 d . . . . .
H52 H 0.568647 0.867980 0.869462 0.051 Uiso 1 1 calc R . . . .
C53 C 0.5280(3) 0.6746(3) 0.8369(2) 0.0320(7) Uani 1 1 d . . . . .
C54 C 0.4349(3) 0.7442(4) 0.8582(3) 0.0429(10) Uani 1 1 d . . . . .
H54 H 0.426992 0.811195 0.854323 0.051 Uiso 1 1 calc R . . . .
C55 C 0.3531(3) 0.7155(5) 0.8854(4) 0.0555(13) Uani 1 1 d . . . . .
H55 H 0.289332 0.763139 0.899960 0.067 Uiso 1 1 calc R . . . .
C56 C 0.3638(4) 0.6194(5) 0.8914(4) 0.0567(13) Uani 1 1 d . . . . .
H56 H 0.307619 0.600569 0.910383 0.068 Uiso 1 1 calc R . . . .
C57 C 0.4551(4) 0.5498(5) 0.8701(4) 0.0540(12) Uani 1 1 d . . . . .
H57 H 0.461602 0.483465 0.873765 0.065 Uiso 1 1 calc R . . . .
C58 C 0.5377(3) 0.5765(4) 0.8434(3) 0.0416(9) Uani 1 1 d . . . . .
H58 H 0.601143 0.527843 0.829370 0.050 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7512(3) 0.0426(3) 0.8972(2) 0.1560(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6191(3) 0.2246(5) 0.9388(3) 0.204(2) Uani 1 1 d . . . . .
C59 C 0.6438(8) 0.1672(9) 0.8665(8) 0.119(3) Uani 1 1 d . . . . .
H59A H 0.652560 0.218630 0.802639 0.142 Uiso 1 1 calc R . . . .
H59B H 0.582949 0.157043 0.862747 0.142 Uiso 1 1 calc R . . . .
Cl3 Cl 0.6227(4) -0.1239(4) 1.0402(3) 0.1853(17) Uani 1 1 d . . . . .
Cl4 Cl 0.8394(3) -0.2100(3) 1.0994(2) 0.1339(10) Uani 1 1 d . . . . .
C60 C 0.7132(8) -0.1716(12) 1.1268(7) 0.163(6) Uani 1 1 d . . . . .
H60A H 0.692570 -0.113391 1.147300 0.196 Uiso 1 1 calc R . . . .
H60B H 0.707861 -0.235227 1.181912 0.196 Uiso 1 1 calc R . . . .
F1 F 0.5539(3) 0.3912(4) 0.6766(3) 0.0989(15) Uani 1 1 d . . . . .
F2 F 0.4078(3) 0.4784(3) 0.5882(2) 0.0619(8) Uani 1 1 d . . . . .
F3 F 0.4075(3) 0.4136(7) 0.7413(3) 0.167(4) Uani 1 1 d . . . . .
F4 F 0.4677(8) 0.3035(4) 0.6795(7) 0.222(5) Uani 1 1 d . . . . .
B1 B 0.4612(4) 0.3930(4) 0.6719(4) 0.0423(10) 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 2.2436(9) . ?
Cu1 P2 2.2945(10) . ?
Cu1 N2 2.092(3) . ?
Cu1 N4 2.118(3) . ?
P1 C23 1.822(4) . ?
P1 C29 1.830(3) . ?
P1 C35 1.826(4) . ?
P2 C42 1.831(4) . ?
P2 C47 1.826(4) . ?
P2 C53 1.824(4) . ?
O1 C36 1.381(4) . ?
O1 C41 1.399(4) . ?
N1 N2 1.313(4) . ?
N1 C1 1.355(4) . ?
N2 N3 1.341(4) . ?
N3 C2 1.347(4) . ?
N3 C9 1.457(5) . ?
N4 C10 1.326(4) . ?
N4 C13 1.385(4) . ?
N5 C11 1.298(5) . ?
N5 C14 1.369(5) . ?
C1 C2 1.379(5) . ?
C1 C3 1.468(5) . ?
C3 C4 1.398(5) . ?
C3 C8 1.392(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.373(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.376(6) . ?
C9 C10 1.514(5) . ?
C10 C11 1.442(5) . ?
C11 C12 1.508(5) . ?
C13 C14 1.430(5) . ?
C13 C22 1.383(5) . ?
C14 C15 1.392(6) . ?
C15 C16 1.389(7) . ?
C16 C17 1.444(6) . ?
C16 C21 1.425(6) . ?
C17 C18 1.355(8) . ?
C18 C19 1.412(8) . ?
C19 C20 1.362(6) . ?
C20 C21 1.427(6) . ?
C21 C22 1.395(5) . ?
C23 C24 1.402(5) . ?
C23 C28 1.388(5) . ?
C24 C25 1.381(6) . ?
C25 C26 1.372(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.388(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.391(5) . ?
C30 C31 1.390(5) . ?
C31 C32 1.386(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.389(5) . ?
C35 C36 1.398(5) . ?
C35 C40 1.388(5) . ?
C36 C37 1.390(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.381(6) . ?
C39 C40 1.379(5) . ?
C41 C42 1.402(5) . ?
C41 C46 1.374(5) . ?
C42 C43 1.397(5) . ?
C43 C44 1.382(5) . ?
C44 C45 1.383(6) . ?
C45 C46 1.395(5) . ?
C47 C48 1.395(5) . ?
C47 C52 1.394(6) . ?
C48 C49 1.392(6) . ?
C49 C50 1.387(8) . ?
C50 C51 1.375(8) . ?
C51 C52 1.400(7) . ?
C53 C54 1.389(6) . ?
C53 C58 1.399(6) . ?
C54 C55 1.394(6) . ?
C55 C56 1.363(8) . ?
C56 C57 1.372(8) . ?
C57 C58 1.388(6) . ?
Cl1 C59 1.725(11) . ?
Cl2 C59 1.658(12) . ?
Cl3 C60 1.748(12) . ?
Cl4 C60 1.700(12) . ?
F1 B1 1.361(6) . ?
F2 B1 1.387(6) . ?
F3 B1 1.316(7) . ?
F4 B1 1.277(7) . ?

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 113.90(4) . . ?
N2 Cu1 P1 119.98(8) . . ?
N2 Cu1 P2 97.27(9) . . ?
N2 Cu1 N4 90.17(11) . . ?
N4 Cu1 P1 112.09(8) . . ?
N4 Cu1 P2 120.82(8) . . ?
C23 P1 Cu1 116.13(11) . . ?
C23 P1 C29 102.55(15) . . ?
C23 P1 C35 105.62(15) . . ?
C29 P1 Cu1 117.31(11) . . ?
C35 P1 Cu1 111.52(11) . . ?
C35 P1 C29 102.13(15) . . ?
C42 P2 Cu1 118.56(12) . . ?
C47 P2 Cu1 112.57(12) . . ?
C47 P2 C42 101.63(17) . . ?
C53 P2 Cu1 112.63(13) . . ?
C53 P2 C42 104.07(16) . . ?
C53 P2 C47 106.07(17) . . ?
C36 O1 C41 118.1(3) . . ?
N2 N1 C1 108.3(3) . . ?
N1 N2 Cu1 124.6(2) . . ?
N1 N2 N3 108.2(3) . . ?
N3 N2 Cu1 117.0(2) . . ?
N2 N3 C2 110.4(3) . . ?
N2 N3 C9 119.4(3) . . ?
C2 N3 C9 130.1(3) . . ?
C10 N4 Cu1 121.7(2) . . ?
C10 N4 C13 116.9(3) . . ?
C13 N4 Cu1 121.4(2) . . ?
C11 N5 C14 118.0(4) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C3 121.2(3) . . ?
C2 C1 C3 130.2(3) . . ?
N3 C2 C1 104.5(3) . . ?
C4 C3 C1 120.2(3) . . ?
C8 C3 C1 120.6(3) . . ?
C8 C3 C4 119.3(3) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 120.8(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C3 120.3(4) . . ?
N3 C9 C10 111.3(3) . . ?
N4 C10 C9 117.4(3) . . ?
N4 C10 C11 122.3(3) . . ?
C11 C10 C9 120.3(3) . . ?
N5 C11 C10 121.5(3) . . ?
N5 C11 C12 117.7(4) . . ?
C10 C11 C12 120.8(4) . . ?
N4 C13 C14 119.6(3) . . ?
C22 C13 N4 120.6(3) . . ?
C22 C13 C14 119.8(3) . . ?
N5 C14 C13 121.4(4) . . ?
N5 C14 C15 119.3(4) . . ?
C15 C14 C13 119.3(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 C21 119.7(4) . . ?
C21 C16 C17 118.3(4) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 C19 120.5(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 121.3(4) . . ?
C16 C21 C20 118.5(4) . . ?
C22 C21 C16 119.4(4) . . ?
C22 C21 C20 122.0(4) . . ?
C13 C22 C21 120.8(4) . . ?
C24 C23 P1 118.4(3) . . ?
C28 C23 P1 123.2(3) . . ?
C28 C23 C24 118.4(3) . . ?
C25 C24 C23 120.3(4) . . ?
C26 C25 C24 120.8(4) . . ?
C25 C26 C27 119.7(4) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C23 120.9(3) . . ?
C30 C29 P1 122.2(3) . . ?
C34 C29 P1 118.7(3) . . ?
C34 C29 C30 119.0(3) . . ?
C31 C30 C29 120.2(3) . . ?
C32 C31 C30 120.0(3) . . ?
C33 C32 C31 120.2(3) . . ?
C32 C33 C34 120.2(4) . . ?
C33 C34 C29 120.4(3) . . ?
C36 C35 P1 118.4(3) . . ?
C40 C35 P1 123.2(3) . . ?
C40 C35 C36 117.9(3) . . ?
O1 C36 C35 115.7(3) . . ?
O1 C36 C37 122.8(3) . . ?
C37 C36 C35 121.4(3) . . ?
C38 C37 C36 119.0(3) . . ?
C39 C38 C37 120.3(4) . . ?
C40 C39 C38 120.2(3) . . ?
C39 C40 C35 121.2(3) . . ?
O1 C41 C42 118.9(3) . . ?
C46 C41 O1 118.7(3) . . ?
C46 C41 C42 122.3(3) . . ?
C41 C42 P2 119.7(3) . . ?
C43 C42 P2 123.6(3) . . ?
C43 C42 C41 116.7(3) . . ?
C44 C43 C42 121.9(4) . . ?
C43 C44 C45 120.0(4) . . ?
C44 C45 C46 119.6(4) . . ?
C41 C46 C45 119.6(4) . . ?
C48 C47 P2 117.9(3) . . ?
C52 C47 P2 123.0(3) . . ?
C52 C47 C48 119.0(4) . . ?
C49 C48 C47 120.6(4) . . ?
C50 C49 C48 120.1(4) . . ?
C51 C50 C49 119.6(4) . . ?
C50 C51 C52 120.9(5) . . ?
C47 C52 C51 119.7(4) . . ?
C54 C53 P2 124.3(3) . . ?
C54 C53 C58 119.0(4) . . ?
C58 C53 P2 116.6(3) . . ?
C53 C54 C55 119.8(5) . . ?
C56 C55 C54 120.5(5) . . ?
C55 C56 C57 120.6(4) . . ?
C56 C57 C58 119.9(5) . . ?
C57 C58 C53 120.2(4) . . ?
Cl2 C59 Cl1 115.5(6) . . ?
Cl4 C60 Cl3 118.5(7) . . ?
F1 B1 F2 110.0(4) . . ?
F3 B1 F1 106.8(5) . . ?
F3 B1 F2 107.4(5) . . ?
F4 B1 F1 114.1(7) . . ?
F4 B1 F2 109.3(5) . . ?
F4 B1 F3 109.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
