# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Pqca
_database_code_depnum_ccdc_archive 'CCDC 2184654'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2015-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        LG
_chemical_formula_moiety         'C15 H10 N2 O2'
_chemical_formula_sum            'C15 H10 N2 O2'
_chemical_formula_weight         250.25
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6978(8)
_cell_length_b                   3.70820(10)
_cell_length_c                   19.3323(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.429(2)
_cell_angle_gamma                90
_cell_volume                     1106.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3297
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      29.131
_cell_measurement_temperature    123
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.1569
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.084
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1747
_reflns_number_total             2652
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+0.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.16815(13) 0.5532(6) 0.18702(10) 0.0266(5) Uani 1 1 d . . . . .
H1 H 0.1708 0.4517 0.1486 0.040 Uiso 1 1 calc GR . . . .
O2 O 0.02884(14) 0.3903(6) 0.16053(11) 0.0310(6) Uani 1 1 d . . . . .
N1 N 0.08608(16) 0.7987(6) 0.41770(12) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.31142(15) 0.7365(6) 0.43285(12) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.01155(18) 0.8370(7) 0.36868(15) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.00744(18) 0.7500(7) 0.29582(15) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.08512(18) 0.6271(7) 0.27527(14) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.15921(18) 0.6024(7) 0.32523(14) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.2121 0.5285 0.3124 0.024 Uiso 1 1 calc R . . . .
C5 C 0.15600(18) 0.6879(7) 0.39586(14) 0.0196(6) Uani 1 1 d . . . . .
C6 C -0.06261(19) 0.9737(8) 0.39164(16) 0.0232(6) Uani 1 1 d . . . . .
H6 H -0.0598 1.0334 0.4398 0.028 Uiso 1 1 calc R . . . .
C7 C -0.13820(19) 1.0207(8) 0.34523(16) 0.0235(7) Uani 1 1 d . . . . .
H7 H -0.1877 1.1131 0.3611 0.028 Uiso 1 1 calc R . . . .
C8 C -0.14291(18) 0.9317(8) 0.27334(16) 0.0237(6) Uani 1 1 d . . . . .
H8 H -0.1959 0.9646 0.2414 0.028 Uiso 1 1 calc R . . . .
C9 C -0.07296(19) 0.8003(7) 0.24940(15) 0.0217(6) Uani 1 1 d . . . . .
H9 H -0.0777 0.7411 0.2010 0.026 Uiso 1 1 calc R . . . .
C10 C 0.08991(18) 0.5120(7) 0.20149(15) 0.0198(6) Uani 1 1 d . . . . .
C11 C 0.23613(19) 0.6426(8) 0.45088(14) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.23069(19) 0.5018(8) 0.51683(15) 0.0228(6) Uani 1 1 d . . . . .
H12 H 0.1763 0.4390 0.5285 0.027 Uiso 1 1 calc R . . . .
C13 C 0.3069(2) 0.4562(8) 0.56481(15) 0.0249(7) Uani 1 1 d . . . . .
H13 H 0.3054 0.3566 0.6098 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3852(2) 0.5554(8) 0.54725(15) 0.0249(7) Uani 1 1 d . . . . .
H14 H 0.4379 0.5279 0.5798 0.030 Uiso 1 1 calc R . . . .
C15 C 0.38454(19) 0.6964(8) 0.48054(15) 0.0237(7) Uani 1 1 d . . . . .
H15 H 0.4379 0.7674 0.4681 0.028 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 H1 0.8400 . ?
O1 C10 1.317(3) . ?
O2 C10 1.214(3) . ?
N1 C1 1.373(4) . ?
N1 C5 1.311(4) . ?
N2 C11 1.337(4) . ?
N2 C15 1.344(4) . ?
C1 C2 1.435(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.424(4) . ?
C2 C9 1.422(4) . ?
C3 C4 1.374(4) . ?
C3 C10 1.504(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 C11 1.503(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 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
C10 O1 H1 109.5 . . ?
C5 N1 C1 117.9(2) . . ?
C11 N2 C15 118.5(2) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 C6 117.9(3) . . ?
C6 C1 C2 119.7(3) . . ?
C3 C2 C1 117.2(2) . . ?
C9 C2 C1 117.8(3) . . ?
C9 C2 C3 124.9(3) . . ?
C2 C3 C10 123.2(2) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C10 117.8(2) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 C11 116.7(2) . . ?
C4 C5 C11 119.2(2) . . ?
C1 C6 H6 119.7 . . ?
C7 C6 C1 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C2 C9 H9 119.6 . . ?
C8 C9 C2 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
O1 C10 C3 112.2(2) . . ?
O2 C10 O1 124.1(3) . . ?
O2 C10 C3 123.7(3) . . ?
N2 C11 C5 116.9(2) . . ?
N2 C11 C12 122.6(3) . . ?
C12 C11 C5 120.5(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(3) . . ?
C15 C14 H14 121.0 . . ?
N2 C15 C14 122.7(3) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.3(4) . . . . ?
N1 C1 C2 C9 -179.9(2) . . . . ?
N1 C1 C6 C7 179.4(3) . . . . ?
N1 C5 C11 N2 -142.2(3) . . . . ?
N1 C5 C11 C12 39.0(4) . . . . ?
N2 C11 C12 C13 -0.5(4) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
C1 N1 C5 C11 -179.0(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C10 177.5(2) . . . . ?
C1 C2 C9 C8 1.0(4) . . . . ?
C1 C6 C7 C8 0.1(4) . . . . ?
C2 C1 C6 C7 0.6(4) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C10 O1 153.6(3) . . . . ?
C2 C3 C10 O2 -27.4(4) . . . . ?
C3 C2 C9 C8 -177.5(3) . . . . ?
C3 C4 C5 N1 -1.4(4) . . . . ?
C3 C4 C5 C11 177.0(2) . . . . ?
C4 C3 C10 O1 -28.1(3) . . . . ?
C4 C3 C10 O2 150.8(3) . . . . ?
C4 C5 C11 N2 39.3(4) . . . . ?
C4 C5 C11 C12 -139.4(3) . . . . ?
C5 N1 C1 C2 1.9(4) . . . . ?
C5 N1 C1 C6 -176.9(3) . . . . ?
C5 C11 C12 C13 178.1(3) . . . . ?
C6 C1 C2 C3 177.5(3) . . . . ?
C6 C1 C2 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C2 -0.4(4) . . . . ?
C9 C2 C3 C4 177.8(3) . . . . ?
C9 C2 C3 C10 -4.0(4) . . . . ?
C10 C3 C4 C5 -176.3(2) . . . . ?
C11 N2 C15 C14 1.2(4) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 N2 -0.6(4) . . . . ?
C15 N2 C11 C5 -179.4(2) . . . . ?
C15 N2 C11 C12 -0.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_1-DMSO
_database_code_depnum_ccdc_archive 'CCDC 2184656'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2016-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        TP33
_chemical_formula_moiety         'C30 H20 Cu N4 O4, C2 H6 O S, F6 P'
_chemical_formula_sum            'C32 H26 Cu F6 N4 O5 P S'
_chemical_formula_weight         787.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8987(11)
_cell_length_b                   24.7403(11)
_cell_length_c                   16.4218(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6459.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3198
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1576 before and 0.1101 after correction.
The Ratio of minimum to maximum transmission is 0.4244.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.749
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2529
_reflns_number_total             2944
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+32.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: S(0.5)
3.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu Cu 0.2500 0.0000 0.10888(4) 0.0221(2) Uani 1 2 d S T P . .
O1 O 0.47726(17) -0.11169(10) 0.44069(15) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.4509(2) -0.17850(10) 0.35541(16) 0.0414(7) Uani 1 1 d . . . . .
H2 H 0.4672 -0.1972 0.3950 0.062 Uiso 1 1 calc GR . . . .
N1 N 0.33941(16) -0.03020(10) 0.18726(16) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.26328(17) -0.07309(11) 0.06033(17) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.3715(2) -0.00491(13) 0.2545(2) 0.0214(7) Uani 1 1 d . . . . .
C2 C 0.4102(2) -0.03401(13) 0.3198(2) 0.0215(7) Uani 1 1 d . . . . .
C3 C 0.41354(19) -0.09160(13) 0.31198(19) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.38167(19) -0.11571(13) 0.24315(19) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.3841 -0.1539 0.2372 0.025 Uiso 1 1 calc R . . . .
C5 C 0.34535(19) -0.08375(12) 0.18139(18) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.3650(2) 0.05189(13) 0.2583(2) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.3399 0.0711 0.2145 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3945(3) 0.07952(15) 0.3241(3) 0.0345(9) Uani 1 1 d . . . . .
H7 H 0.3892 0.1177 0.3264 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4326(3) 0.05138(16) 0.3885(2) 0.0402(10) Uani 1 1 d . . . . .
H8 H 0.4529 0.0709 0.4343 0.048 Uiso 1 1 calc R . . . .
C9 C 0.4411(3) -0.00378(15) 0.3865(2) 0.0330(9) Uani 1 1 d . . . . .
H9 H 0.4679 -0.0219 0.4304 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4502(2) -0.12710(13) 0.3764(2) 0.0218(7) Uani 1 1 d . . . . .
C11 C 0.31030(19) -0.10742(13) 0.10551(19) 0.0183(6) Uani 1 1 d . . . . .
C12 C 0.3256(2) -0.16010(13) 0.0812(2) 0.0208(7) Uani 1 1 d . . . . .
H12 H 0.3575 -0.1838 0.1147 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2937(2) -0.17782(14) 0.0074(2) 0.0260(7) Uani 1 1 d . . . . .
H13 H 0.3037 -0.2137 -0.0106 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2474(3) -0.14272(16) -0.0396(2) 0.0327(8) Uani 1 1 d . . . . .
H14 H 0.2259 -0.1538 -0.0910 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2326(2) -0.09134(16) -0.0110(2) 0.0331(9) Uani 1 1 d . . . . .
H15 H 0.1991 -0.0676 -0.0430 0.040 Uiso 1 1 calc R . . . .
S S 0.47098(14) 0.25443(10) 0.04539(13) 0.0472(6) Uani 0.5 1 d . . . A -1
O3 O 0.5000 0.2500 -0.0352(2) 0.0451(11) Uani 1 2 d S T P . .
C16 C 0.5111(4) 0.30311(17) 0.0980(3) 0.0587(15) Uani 1 1 d . . . . .
H16A H 0.4870 0.3028 0.1529 0.088 Uiso 1 1 calc R . . A .
H16B H 0.5722 0.2984 0.1014 0.088 Uiso 1 1 calc R . . . .
H16C H 0.4984 0.3377 0.0716 0.088 Uiso 1 1 calc R . . . .
P P 0.70841(8) 0.2500 0.2500 0.0239(3) Uani 1 2 d S T P . .
F1 F 0.6090(2) 0.2500 0.2500 0.0636(12) Uani 1 2 d S T P . .
F2 F 0.70917(18) 0.24535(11) 0.15330(13) 0.0492(7) Uani 1 1 d . . . . .
F3 F 0.70929(17) 0.31441(9) 0.24181(15) 0.0464(6) Uani 1 1 d . . . . .
F4 F 0.8089(2) 0.2500 0.2500 0.0506(9) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 2.058(3) . ?
Cu N1 2.058(3) 6_545 ?
Cu N2 1.988(3) . ?
Cu N2 1.988(3) 6_545 ?
O1 C10 1.202(4) . ?
O2 H2 0.8400 . ?
O2 C10 1.317(4) . ?
N1 C1 1.368(4) . ?
N1 C5 1.332(4) . ?
N2 C11 1.353(4) . ?
N2 C15 1.347(4) . ?
C1 C2 1.430(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.432(4) . ?
C2 C9 1.414(5) . ?
C3 C4 1.375(4) . ?
C3 C10 1.493(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(4) . ?
C5 C11 1.485(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(5) . ?
C9 H9 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
S O3 1.406(4) . ?
S C16 1.613(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P F1 1.581(4) . ?
P F2 1.592(2) . ?
P F2 1.592(2) 3 ?
P F3 1.599(2) 3 ?
P F3 1.599(2) . ?
P F4 1.597(4) . ?

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
N1 Cu N1 102.58(15) 6_545 . ?
N2 Cu N1 81.21(11) 6_545 6_545 ?
N2 Cu N1 130.89(11) . 6_545 ?
N2 Cu N1 130.89(11) 6_545 . ?
N2 Cu N1 81.21(11) . . ?
N2 Cu N2 132.70(16) 6_545 . ?
C10 O2 H2 109.5 . . ?
C1 N1 Cu 126.6(2) . . ?
C5 N1 Cu 111.4(2) . . ?
C5 N1 C1 119.1(3) . . ?
C11 N2 Cu 114.2(2) . . ?
C15 N2 Cu 128.0(2) . . ?
C15 N2 C11 117.8(3) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 C6 117.6(3) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 C3 116.7(3) . . ?
C9 C2 C1 117.6(3) . . ?
C9 C2 C3 125.6(3) . . ?
C2 C3 C10 122.5(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C10 118.1(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C11 115.2(3) . . ?
C4 C5 C11 122.4(3) . . ?
C1 C6 H6 119.7 . . ?
C7 C6 C1 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C2 C9 H9 119.6 . . ?
C8 C9 C2 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
O1 C10 O2 122.2(3) . . ?
O1 C10 C3 125.1(3) . . ?
O2 C10 C3 112.7(3) . . ?
N2 C11 C5 114.8(3) . . ?
N2 C11 C12 122.0(3) . . ?
C12 C11 C5 123.2(3) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C14 123.0(3) . . ?
N2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
O3 S C16 115.6(3) . . ?
S C16 H16A 109.5 . . ?
S C16 H16B 109.5 . . ?
S C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 P F2 90.44(11) . . ?
F1 P F2 90.43(11) . 3 ?
F1 P F3 90.51(11) . . ?
F1 P F3 90.51(11) . 3 ?
F1 P F4 180.0 . . ?
F2 P F2 179.1(2) . 3 ?
F2 P F3 90.68(13) 3 . ?
F2 P F3 89.31(13) . . ?
F2 P F3 90.68(13) . 3 ?
F2 P F3 89.31(13) 3 3 ?
F2 P F4 89.57(11) 3 . ?
F2 P F4 89.56(11) . . ?
F3 P F3 179.0(2) 3 . ?
F4 P F3 89.49(11) . 3 ?
F4 P F3 89.49(11) . . ?

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
Cu N1 C1 C2 158.1(2) . . . . ?
Cu N1 C1 C6 -21.5(4) . . . . ?
Cu N1 C5 C4 -160.5(2) . . . . ?
Cu N1 C5 C11 19.0(3) . . . . ?
Cu N2 C11 C5 -1.8(3) . . . . ?
Cu N2 C11 C12 179.5(2) . . . . ?
Cu N2 C15 C14 178.5(3) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
N1 C1 C2 C9 -179.8(3) . . . . ?
N1 C1 C6 C7 178.9(3) . . . . ?
N1 C5 C11 N2 -12.0(4) . . . . ?
N1 C5 C11 C12 166.6(3) . . . . ?
N2 C11 C12 C13 1.8(5) . . . . ?
C1 N1 C5 C4 1.7(4) . . . . ?
C1 N1 C5 C11 -178.8(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C10 -178.5(3) . . . . ?
C1 C2 C9 C8 1.1(6) . . . . ?
C1 C6 C7 C8 0.8(6) . . . . ?
C2 C1 C6 C7 -0.7(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C10 O1 2.7(5) . . . . ?
C2 C3 C10 O2 -176.9(3) . . . . ?
C3 C2 C9 C8 -178.4(4) . . . . ?
C3 C4 C5 N1 -0.9(5) . . . . ?
C3 C4 C5 C11 179.7(3) . . . . ?
C4 C3 C10 O1 -177.0(3) . . . . ?
C4 C3 C10 O2 3.4(4) . . . . ?
C4 C5 C11 N2 167.4(3) . . . . ?
C4 C5 C11 C12 -13.9(5) . . . . ?
C5 N1 C1 C2 -1.1(5) . . . . ?
C5 N1 C1 C6 179.3(3) . . . . ?
C5 C11 C12 C13 -176.7(3) . . . . ?
C6 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C2 -1.1(7) . . . . ?
C9 C2 C3 C4 -179.4(3) . . . . ?
C9 C2 C3 C10 0.9(5) . . . . ?
C10 C3 C4 C5 179.1(3) . . . . ?
C11 N2 C15 C14 -0.4(6) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C13 C14 C15 N2 1.8(6) . . . . ?
C15 N2 C11 C5 177.3(3) . . . . ?
C15 N2 C11 C12 -1.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_2Me2CO05H2O
_database_code_depnum_ccdc_archive 'CCDC 2184657'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        TP42A
_chemical_formula_moiety         
'2(C32 H24 Cu N4 O4), 2(F6 P), 2(C3 H6 O), H2 O'
_chemical_formula_sum            'C70 H62 Cu2 F12 N8 O11 P2'
_chemical_formula_weight         1608.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2628(7)
_cell_length_b                   15.8514(8)
_cell_length_c                   16.7898(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.615(3)
_cell_angle_gamma                90
_cell_volume                     3490.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.579
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1514 before and 0.1067 after correction.
The Ratio of minimum to maximum transmission is 0.5192.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56596
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.750
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11742
_reflns_number_total             12559
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         12559
_refine_ls_number_restraints     497
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.073
_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)+(0.1114P)²+4.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.45(4)
 0.55(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1' of O1'
 At 1.5 times of:
  All C(H,H,H) groups, H2 of O2, H4 of O4, H4' of O4', All O(H,H) groups
3. Restrained distances
 F2'A-F5'A
 2.1 with sigma of 0.01
 F5-F4
 2.1 with sigma of 0.01
 F4'A-F5'A
 2.1 with sigma of 0.01
 H1'-O1'
 0.84 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
P1' \\sim F1' \\sim F2' \\sim F3' \\sim F4' \\sim F5' \\sim F6' \\sim F6'A
\\sim F1'A \\sim F4'A \\sim F5'A \\sim F3'A \\sim F2'A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F5A \\sim F4A
\\sim F1A \\sim F2A \\sim F6A \\sim F3A: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Uanis(C6) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F6A) \\sim Ueq,
Uanis(F3A) \\sim Ueq, Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3')
\\sim Ueq, Uanis(F4') \\sim Ueq, Uanis(F5') \\sim Ueq, Uanis(F6') \\sim Ueq,
Uanis(F6'A) \\sim Ueq, Uanis(F1'A) \\sim Ueq, Uanis(F4'A) \\sim Ueq,
Uanis(F5'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq, Uanis(F2'A) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(F5A)=Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F6A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F6'A)=Sof(F1'A)=Sof(F4'A)=Sof(F5'A)=Sof(F3'A)=Sof(F2'A)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=FVAR(2)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C0AA(H0AA), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C4'(H4'A), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C12'(H12'), C13'(H13'),
 C14'(H14'), C20'(H20'), C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'),
 C28'(H28'), C29'(H29'), C30'(H30')
6.c Tetrahedral OH refined as rotating group:
 O4(H4)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C16'(H16D,H16E,H16F), C32'(H32D,
 H32E,H32F), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C6(H6A,H6B,H6C),
 C38(H38A,H38B,H38C)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4'(H4')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.80287(7) 0.64196(5) 0.40722(5) 0.0211(2) Uani 1 1 d . . . . .
O1 O 1.2460(4) 0.8769(4) 0.3694(4) 0.0532(17) Uani 1 1 d . . . . .
O2 O 1.2760(4) 0.7503(4) 0.3210(4) 0.0443(14) Uani 1 1 d . . . . .
H2 H 1.3342 0.7706 0.3193 0.067 Uiso 1 1 calc R U . . .
O3 O 0.5946(4) 0.7587(3) 0.7532(3) 0.0305(11) Uani 1 1 d . . . . .
O4 O 0.5213(4) 0.8483(3) 0.6574(3) 0.0378(13) Uani 1 1 d . . . . .
H4 H 0.4879 0.8631 0.6937 0.057 Uiso 1 1 calc R U . . .
N1 N 0.9270(4) 0.7026(3) 0.3810(3) 0.0215(11) Uani 1 1 d . . . . .
N2 N 0.8993(4) 0.5417(3) 0.4127(3) 0.0199(11) Uani 1 1 d . . . . .
N3 N 0.7438(4) 0.6785(3) 0.5063(3) 0.0177(10) Uani 1 1 d . . . . .
N4 N 0.6547(4) 0.6390(3) 0.3608(3) 0.0196(10) Uani 1 1 d . . . . .
C1 C 0.9343(5) 0.7879(4) 0.3681(4) 0.0209(13) Uani 1 1 d . . . . .
C2 C 1.0292(5) 0.8264(4) 0.3579(4) 0.0241(14) Uani 1 1 d . . . . .
C3 C 1.1157(5) 0.7720(5) 0.3603(4) 0.0277(15) Uani 1 1 d . . . . .
C4 C 1.1049(5) 0.6878(4) 0.3722(4) 0.0269(14) Uani 1 1 d . . . . .
H4A H 1.1619 0.6514 0.3725 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0092(5) 0.6538(4) 0.3843(4) 0.0220(13) Uani 1 1 d . . . . .
C0AA C 0.8455(6) 0.8357(4) 0.3654(4) 0.0271(14) Uani 1 1 d . . . . .
H0AA H 0.7830 0.8091 0.3720 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8487(6) 0.9221(4) 0.3531(4) 0.0328(16) Uani 1 1 d . . . . .
H7 H 0.7881 0.9545 0.3509 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9419(7) 0.9626(5) 0.3440(5) 0.0397(18) Uani 1 1 d . . . . .
H8 H 0.9439 1.0219 0.3363 0.048 Uiso 1 1 calc R U . . .
C9 C 1.0282(6) 0.9154(5) 0.3462(4) 0.0324(16) Uani 1 1 d . . . . .
H9 H 1.0901 0.9429 0.3398 0.039 Uiso 1 1 calc R U . . .
C10 C 1.2199(5) 0.8061(5) 0.3504(5) 0.0339(17) Uani 1 1 d . . . . .
C11 C 0.9945(5) 0.5637(4) 0.4023(4) 0.0197(12) Uani 1 1 d . . . . .
C12 C 1.0741(5) 0.5046(5) 0.4101(4) 0.0288(14) Uani 1 1 d . . . . .
H12 H 1.1413 0.5204 0.4029 0.035 Uiso 1 1 calc R U . . .
C13 C 1.0509(5) 0.4214(5) 0.4289(4) 0.0299(15) Uani 1 1 d . . . . .
H13 H 1.1026 0.3794 0.4340 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9539(6) 0.4007(4) 0.4397(4) 0.0282(14) Uani 1 1 d . . . . .
H14 H 0.9386 0.3446 0.4539 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8769(5) 0.4618(4) 0.4300(4) 0.0210(13) Uani 1 1 d . . . . .
C16 C 0.7708(6) 0.4421(5) 0.4414(5) 0.0356(17) Uani 1 1 d . . . . .
H16A H 0.7430 0.4891 0.4691 0.053 Uiso 1 1 calc R U . . .
H16B H 0.7703 0.3907 0.4738 0.053 Uiso 1 1 calc R U . . .
H16C H 0.7291 0.4333 0.3887 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7983(5) 0.7043(4) 0.5791(4) 0.0189(12) Uani 1 1 d . . . . .
C18 C 0.7497(5) 0.7428(4) 0.6391(4) 0.0211(13) Uani 1 1 d . . . . .
C19 C 0.6422(5) 0.7527(4) 0.6222(4) 0.0227(13) Uani 1 1 d . . . . .
C20 C 0.5894(5) 0.7260(4) 0.5515(4) 0.0228(13) Uani 1 1 d . . . . .
H20 H 0.5173 0.7320 0.5409 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6431(5) 0.6888(4) 0.4931(4) 0.0192(12) Uani 1 1 d . . . . .
C22 C 0.9035(5) 0.6887(4) 0.5935(4) 0.0233(13) Uani 1 1 d . . . . .
H22 H 0.9358 0.6625 0.5532 0.028 Uiso 1 1 calc R U . . .
C23 C 0.9605(5) 0.7115(5) 0.6661(4) 0.0309(16) Uani 1 1 d . . . . .
H23 H 1.0315 0.6997 0.6763 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9127(6) 0.7518(5) 0.7241(4) 0.0323(16) Uani 1 1 d . . . . .
H24 H 0.9526 0.7685 0.7733 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8106(5) 0.7681(5) 0.7126(4) 0.0287(15) Uani 1 1 d . . . . .
H25 H 0.7804 0.7960 0.7531 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5824(5) 0.7888(4) 0.6835(4) 0.0263(14) Uani 1 1 d . . . . .
C27 C 0.5907(5) 0.6570(4) 0.4142(4) 0.0214(13) Uani 1 1 d . . . . .
C28 C 0.4865(5) 0.6432(5) 0.3976(5) 0.0310(14) Uani 1 1 d . . . . .
H28 H 0.4435 0.6563 0.4364 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4467(6) 0.6103(5) 0.3241(5) 0.0414(19) Uani 1 1 d . . . . .
H29 H 0.3757 0.5997 0.3113 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5116(6) 0.5927(5) 0.2684(5) 0.0361(17) Uani 1 1 d . . . . .
H30 H 0.4852 0.5700 0.2171 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6143(5) 0.6084(4) 0.2881(4) 0.0256(13) Uani 1 1 d . . . . .
C32 C 0.6891(6) 0.5923(5) 0.2306(4) 0.0357(17) Uani 1 1 d . . . . .
H32A H 0.7249 0.6448 0.2218 0.054 Uiso 1 1 calc R U . . .
H32B H 0.6525 0.5721 0.1791 0.054 Uiso 1 1 calc R U . . .
H32C H 0.7386 0.5496 0.2534 0.054 Uiso 1 1 calc R U . . .
Cu1' Cu 0.82218(7) 0.50570(5) 0.90109(6) 0.0241(2) Uani 1 1 d . . . . .
O1' O 0.5175(4) 0.3089(4) 1.1407(3) 0.0390(13) Uani 1 1 d D . . . .
H1' H 0.486(6) 0.292(6) 1.178(4) 0.047 Uiso 1 1 d D U . . .
O2' O 0.5902(4) 0.3964(3) 1.2367(3) 0.0341(12) Uani 1 1 d . . . . .
O3' O 1.3045(5) 0.4064(6) 0.8220(5) 0.071(2) Uani 1 1 d . . . . .
O4' O 1.2732(6) 0.2802(5) 0.8680(5) 0.064(2) Uani 1 1 d . . . . .
H4' H 1.2961 0.2546 0.8307 0.096 Uiso 1 1 calc R U . . .
N1' N 0.7563(4) 0.4692(3) 0.9968(3) 0.0203(10) Uani 1 1 d . . . . .
N2' N 0.9174(4) 0.6053(3) 0.9095(3) 0.0227(11) Uani 1 1 d . . . . .
N3' N 0.9478(5) 0.4470(4) 0.8771(3) 0.0253(12) Uani 1 1 d . . . . .
N4' N 0.6768(5) 0.5075(4) 0.8478(3) 0.0282(12) Uani 1 1 d . . . . .
C1' C 0.8041(5) 0.4466(4) 1.0718(4) 0.0200(12) Uani 1 1 d . . . . .
C2' C 0.7518(5) 0.4107(4) 1.1312(4) 0.0234(14) Uani 1 1 d . . . . .
C3' C 0.6445(5) 0.3990(4) 1.1093(4) 0.0234(13) Uani 1 1 d . . . . .
C4' C 0.5970(5) 0.4229(4) 1.0339(4) 0.0257(14) Uani 1 1 d . . . . .
H4'A H 0.5257 0.4146 1.0190 0.031 Uiso 1 1 calc R U . . .
C5' C 0.6542(5) 0.4595(4) 0.9798(4) 0.0237(13) Uani 1 1 d . . . . .
C6' C 0.9105(5) 0.4620(4) 1.0893(4) 0.0247(14) Uani 1 1 d . . . . .
H6' H 0.9460 0.4866 1.0500 0.030 Uiso 1 1 calc R U . . .
C7' C 0.9613(6) 0.4410(5) 1.1638(4) 0.0315(16) Uani 1 1 d . . . . .
H7' H 1.0325 0.4513 1.1760 0.038 Uiso 1 1 calc R U . . .
C8' C 0.9097(6) 0.4047(5) 1.2221(4) 0.0347(17) Uani 1 1 d . . . . .
H8' H 0.9464 0.3912 1.2736 0.042 Uiso 1 1 calc R U . . .
C9' C 0.8071(6) 0.3883(5) 1.2062(4) 0.0309(16) Uani 1 1 d . . . . .
H9' H 0.7735 0.3619 1.2458 0.037 Uiso 1 1 calc R U . . .
C10' C 0.5811(6) 0.3668(4) 1.1683(4) 0.0282(15) Uani 1 1 d . . . . .
C11' C 1.0135(5) 0.5868(4) 0.8982(4) 0.0269(14) Uani 1 1 d . . . . .
C12' C 1.0903(6) 0.6472(5) 0.9062(5) 0.0380(17) Uani 1 1 d . . . . .
H12' H 1.1567 0.6331 0.8957 0.046 Uiso 1 1 calc R U . . .
C13' C 1.0692(7) 0.7263(6) 0.9290(5) 0.0432(19) Uani 1 1 d . . . . .
H13' H 1.1218 0.7675 0.9372 0.052 Uiso 1 1 calc R U . . .
C14' C 0.9704(7) 0.7473(5) 0.9406(5) 0.0385(18) Uani 1 1 d . . . . .
H14' H 0.9541 0.8031 0.9548 0.046 Uiso 1 1 calc R U . . .
C15' C 0.8970(6) 0.6852(4) 0.9309(4) 0.0290(15) Uani 1 1 d . . . . .
C16' C 0.7886(6) 0.7022(5) 0.9425(6) 0.0414(19) Uani 1 1 d . . . . .
H16D H 0.7424 0.6846 0.8942 0.062 Uiso 1 1 calc R U . . .
H16E H 0.7798 0.7626 0.9516 0.062 Uiso 1 1 calc R U . . .
H16F H 0.7729 0.6704 0.9892 0.062 Uiso 1 1 calc R U . . .
C17' C 0.9587(5) 0.3611(5) 0.8631(4) 0.0271(14) Uani 1 1 d . . . . .
C18' C 1.0562(7) 0.3257(5) 0.8549(4) 0.0359(18) Uani 1 1 d . . . . .
C19' C 1.1395(6) 0.3802(6) 0.8568(4) 0.0359(18) Uani 1 1 d . . . . .
C20' C 1.1252(6) 0.4651(6) 0.8679(4) 0.0355(17) Uani 1 1 d . . . . .
H20' H 1.1806 0.5031 0.8677 0.043 Uiso 1 1 calc R U . . .
C21' C 1.0288(5) 0.4962(4) 0.8795(4) 0.0245(13) Uani 1 1 d . . . . .
C22' C 0.8708(7) 0.3106(5) 0.8592(4) 0.0347(16) Uani 1 1 d . . . . .
H22' H 0.8065 0.3350 0.8639 0.042 Uiso 1 1 calc R U . . .
C23' C 0.8802(7) 0.2254(5) 0.8485(5) 0.0422(19) Uani 1 1 d . . . . .
H23' H 0.8224 0.1898 0.8471 0.051 Uiso 1 1 calc R U . . .
C24' C 0.9736(8) 0.1912(5) 0.8396(5) 0.047(2) Uani 1 1 d . . . . .
H24' H 0.9778 0.1320 0.8319 0.056 Uiso 1 1 calc R U . . .
C25' C 1.0602(7) 0.2382(5) 0.8415(5) 0.0403(18) Uani 1 1 d . . . . .
H25' H 1.1226 0.2121 0.8338 0.048 Uiso 1 1 calc R U . . .
C26' C 1.2525(7) 0.3578(7) 0.8464(5) 0.047(2) Uani 1 1 d . . . . .
C27' C 0.6097(5) 0.4878(4) 0.8978(4) 0.0272(15) Uani 1 1 d . . . . .
C28' C 0.5047(5) 0.4980(6) 0.8755(5) 0.0410(18) Uani 1 1 d . . . . .
H28' H 0.4579 0.4831 0.9108 0.049 Uiso 1 1 calc R U . . .
C29' C 0.4716(7) 0.5312(6) 0.7989(6) 0.052(2) Uani 1 1 d . . . . .
H29' H 0.4011 0.5417 0.7821 0.063 Uiso 1 1 calc R U . . .
C30' C 0.5407(7) 0.5484(5) 0.7480(5) 0.043(2) Uani 1 1 d . . . . .
H30' H 0.5181 0.5687 0.6951 0.052 Uiso 1 1 calc R U . . .
C31' C 0.6435(6) 0.5362(4) 0.7741(4) 0.0321(16) Uani 1 1 d . . . . .
C32' C 0.7230(7) 0.5526(5) 0.7211(5) 0.0411(19) Uani 1 1 d . . . . .
H32D H 0.7617 0.6034 0.7398 0.062 Uiso 1 1 calc R U . . .
H32E H 0.6898 0.5609 0.6655 0.062 Uiso 1 1 calc R U . . .
H32F H 0.7694 0.5043 0.7235 0.062 Uiso 1 1 calc R U . . .
P1 P 1.27743(16) 0.67320(14) 0.60998(17) 0.0482(6) Uani 1 1 d . U . . .
F1 F 1.2566(10) 0.6148(8) 0.6735(8) 0.062(3) Uani 0.551(13) 1 d . U P A 1
F2 F 1.3790(10) 0.6221(9) 0.5991(8) 0.069(3) Uani 0.551(13) 1 d . U P A 1
F3 F 1.3062(11) 0.7351(9) 0.5303(9) 0.062(3) Uani 0.551(13) 1 d . U P A 1
F4 F 1.1922(10) 0.7412(7) 0.6074(9) 0.063(3) Uani 0.551(13) 1 d D U P A 1
F5 F 1.1823(10) 0.6229(7) 0.5615(8) 0.064(3) Uani 0.551(13) 1 d D U P A 1
F6 F 1.3517(13) 0.7303(10) 0.6655(10) 0.073(3) Uani 0.551(13) 1 d . U P A 1
P1' P 0.71680(17) 0.97338(14) 0.90937(15) 0.0448(5) Uani 1 1 d . U . . .
F1' F 0.6857(6) 0.9032(5) 0.9741(5) 0.0619(18) Uani 0.834(6) 1 d . U P B 1
F2' F 0.7283(6) 1.0407(5) 0.9819(4) 0.0659(18) Uani 0.834(6) 1 d . U P B 1
F3' F 0.7359(6) 1.0431(5) 0.8495(5) 0.0658(18) Uani 0.834(6) 1 d . U P B 1
F4' F 0.6974(7) 0.9056(5) 0.8436(5) 0.079(2) Uani 0.834(6) 1 d . U P B 1
F5' F 0.8335(6) 0.9457(6) 0.9360(6) 0.079(2) Uani 0.834(6) 1 d . U P B 1
F6' F 0.5975(5) 0.9953(5) 0.8950(4) 0.0586(17) Uani 0.834(6) 1 d . U P B 1
O5 O 0.5895(5) 0.8715(5) 0.4000(5) 0.0605(18) Uani 1 1 d . . . . .
C33 C 0.6633(7) 0.9457(7) 0.5183(7) 0.061(3) Uani 1 1 d . . . . .
H33A H 0.7212 0.9074 0.5180 0.092 Uiso 1 1 calc R U . . .
H33B H 0.6413 0.9444 0.5715 0.092 Uiso 1 1 calc R U . . .
H33C H 0.6838 1.0032 0.5065 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5766(6) 0.9183(6) 0.4554(6) 0.0437(19) Uani 1 1 d . . . . .
C35 C 0.4729(7) 0.9513(8) 0.4658(6) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.4681 1.0112 0.4511 0.087 Uiso 1 1 calc R U . . .
H35B H 0.4629 0.9448 0.5222 0.087 Uiso 1 1 calc R U . . .
H35C H 0.4203 0.9196 0.4310 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3632(11) 0.7299(10) 0.0710(10) 0.091(4) Uani 1 1 d . U . . .
H6A H 0.3373 0.6807 0.0969 0.137 Uiso 1 1 calc R U . . .
H6B H 0.3332 0.7313 0.0140 0.137 Uiso 1 1 calc R U . . .
H6C H 0.3447 0.7815 0.0975 0.137 Uiso 1 1 calc R U . . .
O36 O 0.5214(6) 0.7645(6) 0.1342(6) 0.083(3) Uani 1 1 d . . . . .
C37 C 0.4706(8) 0.7245(7) 0.0775(7) 0.060(2) Uani 1 1 d . U . . .
C38 C 0.5220(9) 0.6737(9) 0.0240(7) 0.070(3) Uani 1 1 d . . . . .
H38A H 0.5115 0.6138 0.0346 0.105 Uiso 1 1 calc R U . . .
H38B H 0.5952 0.6864 0.0334 0.105 Uiso 1 1 calc R U . . .
H38C H 0.4941 0.6866 -0.0320 0.105 Uiso 1 1 calc R U . . .
O7 O 0.4375(5) 0.8225(5) 0.2759(5) 0.0586(17) Uani 1 1 d G . . . .
H7A H 0.4809 0.8303 0.2425 0.088 Uiso 1 1 d G U . . .
H7B H 0.4640 0.8399 0.3236 0.088 Uiso 1 1 d G U . . .
F5A F 1.2232(14) 0.6148(11) 0.5389(11) 0.073(3) Uani 0.449(13) 1 d . U P A 2
F4A F 1.2158(13) 0.7512(11) 0.6401(10) 0.060(3) Uani 0.449(13) 1 d . U P A 2
F1A F 1.2281(12) 0.6348(11) 0.6955(10) 0.060(3) Uani 0.449(13) 1 d . U P A 2
F2A F 1.3390(12) 0.5861(9) 0.6174(9) 0.062(3) Uani 0.449(13) 1 d . U P A 2
F6A F 1.3715(13) 0.7061(11) 0.6825(11) 0.061(3) Uani 0.449(13) 1 d . U P A 2
F3A F 1.3212(15) 0.7113(13) 0.5469(13) 0.070(3) Uani 0.449(13) 1 d . U P A 2
F6'A F 0.623(3) 1.041(3) 0.911(2) 0.060(4) Uani 0.166(6) 1 d . U P B 2
F1'A F 0.678(3) 0.961(2) 0.979(2) 0.056(3) Uani 0.166(6) 1 d . U P B 2
F4'A F 0.807(3) 0.915(2) 0.875(2) 0.064(4) Uani 0.166(6) 1 d D U P B 2
F5'A F 0.732(3) 0.910(2) 0.975(2) 0.056(3) Uani 0.166(6) 1 d D U P B 2
F3'A F 0.774(3) 1.016(3) 0.819(2) 0.063(5) Uani 0.166(6) 1 d . U P B 2
F2'A F 0.827(3) 1.007(2) 0.942(2) 0.065(4) Uani 0.166(6) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.011(6) . ?
Cu1 N2 2.034(5) . ?
Cu1 N3 2.027(5) . ?
Cu1 N4 2.003(5) . ?
O1 C10 1.203(10) . ?
O2 H2 0.8400 . ?
O2 C10 1.300(10) . ?
O3 C26 1.251(9) . ?
O4 H4 0.8400 . ?
O4 C26 1.277(9) . ?
N1 C1 1.375(9) . ?
N1 C5 1.331(8) . ?
N2 C11 1.346(8) . ?
N2 C15 1.342(8) . ?
N3 C17 1.385(8) . ?
N3 C21 1.331(8) . ?
N4 C27 1.355(8) . ?
N4 C31 1.347(8) . ?
C1 C2 1.432(9) . ?
C1 C0AA 1.396(10) . ?
C2 C3 1.430(10) . ?
C2 C9 1.424(10) . ?
C3 C4 1.361(10) . ?
C3 C10 1.516(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.421(9) . ?
C5 C11 1.479(9) . ?
C0AA H0AA 0.9500 . ?
C0AA C7 1.387(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(12) . ?
C9 H9 0.9500 . ?
C11 C12 1.404(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(10) . ?
C15 C16 1.480(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.414(9) . ?
C17 C22 1.401(9) . ?
C18 C19 1.420(9) . ?
C18 C25 1.427(10) . ?
C19 C20 1.353(10) . ?
C19 C26 1.504(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(9) . ?
C21 C27 1.489(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(11) . ?
C25 H25 0.9500 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(11) . ?
C31 C32 1.506(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cu1' N1' 2.026(5) . ?
Cu1' N2' 2.013(6) . ?
Cu1' N3' 2.001(6) . ?
Cu1' N4' 2.001(6) . ?
O1' H1' 0.848(15) . ?
O1' C10' 1.284(9) . ?
O2' C10' 1.231(9) . ?
O3' C26' 1.150(13) . ?
O4' H4' 0.8400 . ?
O4' C26' 1.300(12) . ?
N1' C1' 1.370(8) . ?
N1' C5' 1.349(8) . ?
N2' C11' 1.348(9) . ?
N2' C15' 1.355(9) . ?
N3' C17' 1.393(9) . ?
N3' C21' 1.323(9) . ?
N4' C27' 1.347(9) . ?
N4' C31' 1.330(9) . ?
C1' C2' 1.415(9) . ?
C1' C6' 1.420(9) . ?
C2' C3' 1.428(9) . ?
C2' C9' 1.405(10) . ?
C3' C4' 1.380(10) . ?
C3' C10' 1.482(9) . ?
C4' H4'A 0.9500 . ?
C4' C5' 1.395(9) . ?
C5' C27' 1.484(9) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.369(10) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.400(11) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.372(11) . ?
C9' H9' 0.9500 . ?
C11' C12' 1.390(10) . ?
C11' C21' 1.491(10) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.353(13) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.394(13) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.377(11) . ?
C15' C16' 1.504(11) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C18' 1.435(10) . ?
C17' C22' 1.407(11) . ?
C18' C19' 1.400(12) . ?
C18' C25' 1.407(12) . ?
C19' C20' 1.376(12) . ?
C19' C26' 1.575(11) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.410(10) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.372(11) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.380(13) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.366(13) . ?
C25' H25' 0.9500 . ?
C27' C28' 1.397(10) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.397(12) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.372(14) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.381(12) . ?
C31' C32' 1.501(11) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
P1 F1 1.470(13) . ?
P1 F2 1.606(11) . ?
P1 F3 1.747(15) . ?
P1 F4 1.559(11) . ?
P1 F5 1.607(11) . ?
P1 F6 1.545(14) . ?
P1 F5A 1.593(17) . ?
P1 F4A 1.605(16) . ?
P1 F1A 1.773(16) . ?
P1 F2A 1.599(13) . ?
P1 F6A 1.689(16) . ?
P1 F3A 1.42(2) . ?
P1' F1' 1.650(8) . ?
P1' F2' 1.609(7) . ?
P1' F3' 1.540(8) . ?
P1' F4' 1.534(8) . ?
P1' F5' 1.607(8) . ?
P1' F6' 1.603(7) . ?
P1' F6'A 1.64(4) . ?
P1' F1'A 1.37(4) . ?
P1' F4'A 1.69(3) . ?
P1' F5'A 1.48(3) . ?
P1' F3'A 1.92(4) . ?
P1' F2'A 1.57(3) . ?
O5 C34 1.221(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.504(13) . ?
C34 C35 1.507(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C37 1.415(17) . ?
O36 C37 1.253(14) . ?
C37 C38 1.450(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O7 H7A 0.8696 . ?
O7 H7B 0.8701 . ?
F1'A F5'A 1.09(5) . ?

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
N1 Cu1 N2 81.6(2) . . ?
N1 Cu1 N3 118.2(2) . . ?
N3 Cu1 N2 120.3(2) . . ?
N4 Cu1 N1 135.5(2) . . ?
N4 Cu1 N2 124.9(2) . . ?
N4 Cu1 N3 81.3(2) . . ?
C10 O2 H2 109.5 . . ?
C26 O4 H4 109.5 . . ?
C1 N1 Cu1 125.7(4) . . ?
C5 N1 Cu1 113.9(4) . . ?
C5 N1 C1 120.1(6) . . ?
C11 N2 Cu1 112.8(4) . . ?
C15 N2 Cu1 126.1(4) . . ?
C15 N2 C11 121.0(5) . . ?
C17 N3 Cu1 126.4(4) . . ?
C21 N3 Cu1 113.6(4) . . ?
C21 N3 C17 119.3(5) . . ?
C27 N4 Cu1 114.4(4) . . ?
C31 N4 Cu1 126.5(4) . . ?
C31 N4 C27 118.2(5) . . ?
N1 C1 C2 121.5(6) . . ?
N1 C1 C0AA 117.4(6) . . ?
C0AA C1 C2 121.2(6) . . ?
C3 C2 C1 117.1(6) . . ?
C9 C2 C1 116.7(6) . . ?
C9 C2 C3 126.2(6) . . ?
C2 C3 C10 121.5(6) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 C10 118.9(7) . . ?
C3 C4 H4A 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C11 115.9(6) . . ?
C4 C5 C11 122.9(6) . . ?
C1 C0AA H0AA 120.1 . . ?
C7 C0AA C1 119.7(7) . . ?
C7 C0AA H0AA 120.1 . . ?
C0AA C7 H7 119.7 . . ?
C0AA C7 C8 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.4 . . ?
C2 C9 H9 118.7 . . ?
C8 C9 C2 122.5(7) . . ?
C8 C9 H9 118.7 . . ?
O1 C10 O2 125.2(7) . . ?
O1 C10 C3 122.3(7) . . ?
O2 C10 C3 112.5(7) . . ?
N2 C11 C5 115.6(5) . . ?
N2 C11 C12 121.5(6) . . ?
C12 C11 C5 122.9(6) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.5(6) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
N2 C15 C14 119.7(6) . . ?
N2 C15 C16 118.2(6) . . ?
C14 C15 C16 122.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 121.5(6) . . ?
N3 C17 C22 118.4(5) . . ?
C22 C17 C18 120.1(6) . . ?
C17 C18 C19 117.2(6) . . ?
C17 C18 C25 118.5(6) . . ?
C19 C18 C25 124.3(6) . . ?
C18 C19 C26 121.4(6) . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 C26 117.6(6) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(6) . . ?
C21 C20 H20 120.4 . . ?
N3 C21 C20 122.0(6) . . ?
N3 C21 C27 115.5(5) . . ?
C20 C21 C27 122.6(6) . . ?
C17 C22 H22 119.8 . . ?
C23 C22 C17 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.3(7) . . ?
C25 C24 H24 118.8 . . ?
C18 C25 H25 120.3 . . ?
C24 C25 C18 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
O3 C26 O4 126.1(6) . . ?
O3 C26 C19 119.2(6) . . ?
O4 C26 C19 114.7(6) . . ?
N4 C27 C21 113.9(5) . . ?
N4 C27 C28 122.6(6) . . ?
C28 C27 C21 123.4(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(7) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
N4 C31 C30 121.9(6) . . ?
N4 C31 C32 115.5(6) . . ?
C30 C31 C32 122.6(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2' Cu1' N1' 120.6(2) . . ?
N3' Cu1' N1' 119.9(2) . . ?
N3' Cu1' N2' 81.2(2) . . ?
N4' Cu1' N1' 81.8(2) . . ?
N4' Cu1' N2' 124.9(2) . . ?
N4' Cu1' N3' 133.8(2) . . ?
C10' O1' H1' 109(7) . . ?
C26' O4' H4' 109.5 . . ?
C1' N1' Cu1' 127.5(4) . . ?
C5' N1' Cu1' 113.8(4) . . ?
C5' N1' C1' 118.4(5) . . ?
C11' N2' Cu1' 114.6(4) . . ?
C11' N2' C15' 118.1(6) . . ?
C15' N2' Cu1' 127.1(5) . . ?
C17' N3' Cu1' 126.8(5) . . ?
C21' N3' Cu1' 114.6(5) . . ?
C21' N3' C17' 118.5(6) . . ?
C27' N4' Cu1' 113.6(4) . . ?
C31' N4' Cu1' 125.7(5) . . ?
C31' N4' C27' 120.0(6) . . ?
N1' C1' C2' 123.0(6) . . ?
N1' C1' C6' 117.0(6) . . ?
C2' C1' C6' 120.0(6) . . ?
C1' C2' C3' 116.5(6) . . ?
C9' C2' C1' 119.3(6) . . ?
C9' C2' C3' 124.3(6) . . ?
C2' C3' C10' 121.1(6) . . ?
C4' C3' C2' 120.0(6) . . ?
C4' C3' C10' 118.7(6) . . ?
C3' C4' H4'A 120.2 . . ?
C3' C4' C5' 119.6(6) . . ?
C5' C4' H4'A 120.2 . . ?
N1' C5' C4' 122.4(6) . . ?
N1' C5' C27' 114.1(6) . . ?
C4' C5' C27' 123.4(6) . . ?
C1' C6' H6' 120.5 . . ?
C7' C6' C1' 119.0(6) . . ?
C7' C6' H6' 120.5 . . ?
C6' C7' H7' 119.5 . . ?
C6' C7' C8' 120.9(7) . . ?
C8' C7' H7' 119.5 . . ?
C7' C8' H8' 119.4 . . ?
C9' C8' C7' 121.1(7) . . ?
C9' C8' H8' 119.4 . . ?
C2' C9' H9' 120.2 . . ?
C8' C9' C2' 119.7(7) . . ?
C8' C9' H9' 120.2 . . ?
O1' C10' C3' 114.4(6) . . ?
O2' C10' O1' 125.2(6) . . ?
O2' C10' C3' 120.4(6) . . ?
N2' C11' C12' 122.1(7) . . ?
N2' C11' C21' 113.6(6) . . ?
C12' C11' C21' 124.2(7) . . ?
C11' C12' H12' 120.5 . . ?
C13' C12' C11' 119.0(8) . . ?
C13' C12' H12' 120.5 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0(8) . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 120.8 . . ?
C15' C14' C13' 118.4(7) . . ?
C15' C14' H14' 120.8 . . ?
N2' C15' C14' 122.3(7) . . ?
N2' C15' C16' 115.7(7) . . ?
C14' C15' C16' 122.0(7) . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N3' C17' C18' 121.1(7) . . ?
N3' C17' C22' 117.3(7) . . ?
C22' C17' C18' 121.7(7) . . ?
C19' C18' C17' 118.4(7) . . ?
C19' C18' C25' 124.2(7) . . ?
C25' C18' C17' 117.2(8) . . ?
C18' C19' C26' 128.3(8) . . ?
C20' C19' C18' 118.8(7) . . ?
C20' C19' C26' 112.8(8) . . ?
C19' C20' H20' 119.8 . . ?
C19' C20' C21' 120.4(8) . . ?
C21' C20' H20' 119.8 . . ?
N3' C21' C11' 116.0(6) . . ?
N3' C21' C20' 122.6(7) . . ?
C20' C21' C11' 121.4(7) . . ?
C17' C22' H22' 120.8 . . ?
C23' C22' C17' 118.3(8) . . ?
C23' C22' H22' 120.8 . . ?
C22' C23' H23' 119.9 . . ?
C22' C23' C24' 120.2(8) . . ?
C24' C23' H23' 119.9 . . ?
C23' C24' H24' 118.4 . . ?
C25' C24' C23' 123.2(7) . . ?
C25' C24' H24' 118.4 . . ?
C18' C25' H25' 120.4 . . ?
C24' C25' C18' 119.3(8) . . ?
C24' C25' H25' 120.4 . . ?
O3' C26' O4' 128.4(9) . . ?
O3' C26' C19' 121.3(9) . . ?
O4' C26' C19' 110.3(9) . . ?
N4' C27' C5' 116.1(6) . . ?
N4' C27' C28' 122.1(7) . . ?
C28' C27' C5' 121.7(7) . . ?
C27' C28' H28' 121.5 . . ?
C27' C28' C29' 117.0(8) . . ?
C29' C28' H28' 121.5 . . ?
C28' C29' H29' 119.9 . . ?
C30' C29' C28' 120.1(8) . . ?
C30' C29' H29' 119.9 . . ?
C29' C30' H30' 120.2 . . ?
C29' C30' C31' 119.6(8) . . ?
C31' C30' H30' 120.2 . . ?
N4' C31' C30' 121.2(7) . . ?
N4' C31' C32' 116.5(7) . . ?
C30' C31' C32' 122.3(7) . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
F1 P1 F2 90.9(7) . . ?
F1 P1 F3 175.0(8) . . ?
F1 P1 F4 104.0(8) . . ?
F1 P1 F5 80.6(7) . . ?
F1 P1 F6 95.9(9) . . ?
F2 P1 F3 85.0(7) . . ?
F2 P1 F5 107.5(7) . . ?
F4 P1 F2 164.5(8) . . ?
F4 P1 F3 80.3(7) . . ?
F4 P1 F5 79.5(6) . . ?
F5 P1 F3 97.8(7) . . ?
F6 P1 F2 83.9(8) . . ?
F6 P1 F3 86.6(8) . . ?
F6 P1 F4 90.4(8) . . ?
F6 P1 F5 168.0(9) . . ?
F5A P1 F4A 119.2(10) . . ?
F5A P1 F1A 103.1(9) . . ?
F5A P1 F2A 74.1(9) . . ?
F5A P1 F6A 157.0(10) . . ?
F4A P1 F1A 75.1(8) . . ?
F4A P1 F6A 83.8(8) . . ?
F2A P1 F4A 156.7(9) . . ?
F2A P1 F1A 83.5(8) . . ?
F2A P1 F6A 84.1(8) . . ?
F6A P1 F1A 81.1(8) . . ?
F3A P1 F5A 83.0(11) . . ?
F3A P1 F4A 101.1(11) . . ?
F3A P1 F1A 173.8(10) . . ?
F3A P1 F2A 99.5(10) . . ?
F3A P1 F6A 93.8(11) . . ?
F2' P1' F1' 87.3(4) . . ?
F3' P1' F1' 174.5(5) . . ?
F3' P1' F2' 90.7(4) . . ?
F3' P1' F5' 97.6(5) . . ?
F3' P1' F6' 90.1(4) . . ?
F4' P1' F1' 88.3(5) . . ?
F4' P1' F2' 174.6(5) . . ?
F4' P1' F3' 93.4(5) . . ?
F4' P1' F5' 93.4(5) . . ?
F4' P1' F6' 89.3(5) . . ?
F5' P1' F1' 87.6(4) . . ?
F5' P1' F2' 89.5(5) . . ?
F6' P1' F1' 84.7(4) . . ?
F6' P1' F2' 87.1(4) . . ?
F6' P1' F5' 171.7(5) . . ?
F6'A P1' F4'A 160.2(19) . . ?
F6'A P1' F3'A 100.0(19) . . ?
F1'A P1' F6'A 72(2) . . ?
F1'A P1' F4'A 127(2) . . ?
F1'A P1' F5'A 45(2) . . ?
F1'A P1' F3'A 167(2) . . ?
F1'A P1' F2'A 102(2) . . ?
F4'A P1' F3'A 62.2(17) . . ?
F5'A P1' F6'A 116(2) . . ?
F5'A P1' F4'A 82.1(14) . . ?
F5'A P1' F3'A 143.3(18) . . ?
F5'A P1' F2'A 87.3(15) . . ?
F2'A P1' F6'A 116(2) . . ?
F2'A P1' F4'A 69(2) . . ?
F2'A P1' F3'A 72.5(17) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O5 C34 C33 122.1(9) . . ?
O5 C34 C35 122.3(8) . . ?
C33 C34 C35 115.6(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C6 H6A 109.5 . . ?
C37 C6 H6B 109.5 . . ?
C37 C6 H6C 109.5 . . ?
C6 C37 C38 123.2(12) . . ?
O36 C37 C6 116.6(11) . . ?
O36 C37 C38 120.1(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H7A O7 H7B 109.5 . . ?
F5'A F1'A P1' 73(3) . . ?
F1'A F5'A P1' 62(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O7 0.84 1.84 2.638(8) 157.9 1_655
O4 H4 O2' 0.84 1.75 2.592(7) 175.2 2_657
O1' H1' O3 0.848(15) 1.77(2) 2.610(7) 172(10) 2_647
C25' H25' O4' 0.95 2.27 2.871(12) 120.6 .
O7 H7B O5 0.87 2.01 2.784(11) 148.1 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 173.5(4) . . . . ?
Cu1 N1 C1 C0AA -6.3(9) . . . . ?
Cu1 N1 C5 C4 -176.2(5) . . . . ?
Cu1 N1 C5 C11 2.9(7) . . . . ?
Cu1 N2 C11 C5 -3.5(7) . . . . ?
Cu1 N2 C11 C12 175.1(5) . . . . ?
Cu1 N2 C15 C14 -173.5(4) . . . . ?
Cu1 N2 C15 C16 4.2(9) . . . . ?
Cu1 N3 C17 C18 168.4(4) . . . . ?
Cu1 N3 C17 C22 -13.8(8) . . . . ?
Cu1 N3 C21 C20 -170.5(5) . . . . ?
Cu1 N3 C21 C27 10.7(7) . . . . ?
Cu1 N4 C27 C21 9.3(7) . . . . ?
Cu1 N4 C27 C28 -167.9(6) . . . . ?
Cu1 N4 C31 C30 166.0(5) . . . . ?
Cu1 N4 C31 C32 -13.8(9) . . . . ?
N1 C1 C2 C3 1.1(9) . . . . ?
N1 C1 C2 C9 -178.9(6) . . . . ?
N1 C1 C0AA C7 179.5(6) . . . . ?
N1 C5 C11 N2 0.4(8) . . . . ?
N1 C5 C11 C12 -178.2(6) . . . . ?
N2 C11 C12 C13 0.2(10) . . . . ?
N3 C17 C18 C19 1.0(9) . . . . ?
N3 C17 C18 C25 -179.7(6) . . . . ?
N3 C17 C22 C23 -178.4(6) . . . . ?
N3 C21 C27 N4 -13.4(8) . . . . ?
N3 C21 C27 C28 163.8(6) . . . . ?
N4 C27 C28 C29 -0.2(11) . . . . ?
C1 N1 C5 C4 -1.9(9) . . . . ?
C1 N1 C5 C11 177.2(5) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C10 -179.9(6) . . . . ?
C1 C2 C9 C8 -0.6(11) . . . . ?
C1 C0AA C7 C8 -0.6(11) . . . . ?
C2 C1 C0AA C7 -0.3(10) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C2 C3 C10 O1 28.1(11) . . . . ?
C2 C3 C10 O2 -152.9(7) . . . . ?
C3 C2 C9 C8 179.4(7) . . . . ?
C3 C4 C5 N1 2.8(10) . . . . ?
C3 C4 C5 C11 -176.3(6) . . . . ?
C4 C3 C10 O1 -151.5(8) . . . . ?
C4 C3 C10 O2 27.5(10) . . . . ?
C4 C5 C11 N2 179.5(6) . . . . ?
C4 C5 C11 C12 0.9(10) . . . . ?
C5 N1 C1 C2 -0.1(9) . . . . ?
C5 N1 C1 C0AA -179.9(6) . . . . ?
C5 C11 C12 C13 178.8(6) . . . . ?
C0AA C1 C2 C3 -179.1(6) . . . . ?
C0AA C1 C2 C9 0.9(9) . . . . ?
C0AA C7 C8 C9 0.9(12) . . . . ?
C7 C8 C9 C2 -0.3(12) . . . . ?
C9 C2 C3 C4 179.8(7) . . . . ?
C9 C2 C3 C10 0.2(11) . . . . ?
C10 C3 C4 C5 178.0(6) . . . . ?
C11 N2 C15 C14 1.8(9) . . . . ?
C11 N2 C15 C16 179.5(6) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C13 C14 C15 1.7(11) . . . . ?
C13 C14 C15 N2 -2.3(10) . . . . ?
C13 C14 C15 C16 -179.9(7) . . . . ?
C15 N2 C11 C5 -179.4(6) . . . . ?
C15 N2 C11 C12 -0.8(9) . . . . ?
C17 N3 C21 C20 0.4(9) . . . . ?
C17 N3 C21 C27 -178.3(5) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C17 C18 C19 C26 176.8(6) . . . . ?
C17 C18 C25 C24 -2.4(10) . . . . ?
C17 C22 C23 C24 -1.5(11) . . . . ?
C18 C17 C22 C23 -0.5(10) . . . . ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C18 C19 C26 O3 -50.9(9) . . . . ?
C18 C19 C26 O4 130.1(7) . . . . ?
C19 C18 C25 C24 176.8(7) . . . . ?
C19 C20 C21 N3 0.8(10) . . . . ?
C19 C20 C21 C27 179.4(6) . . . . ?
C20 C19 C26 O3 125.8(7) . . . . ?
C20 C19 C26 O4 -53.2(9) . . . . ?
C20 C21 C27 N4 167.8(6) . . . . ?
C20 C21 C27 C28 -14.9(10) . . . . ?
C21 N3 C17 C18 -1.3(9) . . . . ?
C21 N3 C17 C22 176.6(6) . . . . ?
C21 C27 C28 C29 -177.2(7) . . . . ?
C22 C17 C18 C19 -176.8(6) . . . . ?
C22 C17 C18 C25 2.4(9) . . . . ?
C22 C23 C24 C25 1.5(12) . . . . ?
C23 C24 C25 C18 0.4(12) . . . . ?
C25 C18 C19 C20 -179.0(6) . . . . ?
C25 C18 C19 C26 -2.4(10) . . . . ?
C26 C19 C20 C21 -177.8(6) . . . . ?
C27 N4 C31 C30 -2.1(10) . . . . ?
C27 N4 C31 C32 178.1(6) . . . . ?
C27 C28 C29 C30 -0.7(12) . . . . ?
C28 C29 C30 C31 0.2(12) . . . . ?
C29 C30 C31 N4 1.3(11) . . . . ?
C29 C30 C31 C32 -179.0(7) . . . . ?
C31 N4 C27 C21 178.8(5) . . . . ?
C31 N4 C27 C28 1.6(10) . . . . ?
Cu1' N1' C1' C2' -170.8(5) . . . . ?
Cu1' N1' C1' C6' 10.2(8) . . . . ?
Cu1' N1' C5' C4' 170.3(5) . . . . ?
Cu1' N1' C5' C27' -7.3(7) . . . . ?
Cu1' N2' C11' C12' -176.4(5) . . . . ?
Cu1' N2' C11' C21' 1.5(7) . . . . ?
Cu1' N2' C15' C14' 175.0(5) . . . . ?
Cu1' N2' C15' C16' -5.8(9) . . . . ?
Cu1' N3' C17' C18' -173.4(5) . . . . ?
Cu1' N3' C17' C22' 5.2(9) . . . . ?
Cu1' N3' C21' C11' -1.0(7) . . . . ?
Cu1' N3' C21' C20' 177.0(5) . . . . ?
Cu1' N4' C27' C5' -6.4(8) . . . . ?
Cu1' N4' C27' C28' 170.0(6) . . . . ?
Cu1' N4' C31' C30' -168.6(6) . . . . ?
Cu1' N4' C31' C32' 12.7(9) . . . . ?
N1' C1' C2' C3' -0.2(9) . . . . ?
N1' C1' C2' C9' 179.1(6) . . . . ?
N1' C1' C6' C7' 179.5(6) . . . . ?
N1' C5' C27' N4' 9.2(9) . . . . ?
N1' C5' C27' C28' -167.2(7) . . . . ?
N2' C11' C12' C13' 2.6(11) . . . . ?
N2' C11' C21' N3' -0.3(8) . . . . ?
N2' C11' C21' C20' -178.4(6) . . . . ?
N3' C17' C18' C19' -3.4(10) . . . . ?
N3' C17' C18' C25' 179.5(6) . . . . ?
N3' C17' C22' C23' -177.6(7) . . . . ?
N4' C27' C28' C29' -1.0(12) . . . . ?
C1' N1' C5' C4' -3.9(9) . . . . ?
C1' N1' C5' C27' 178.5(6) . . . . ?
C1' C2' C3' C4' -0.6(9) . . . . ?
C1' C2' C3' C10' -176.3(6) . . . . ?
C1' C2' C9' C8' 2.8(10) . . . . ?
C1' C6' C7' C8' 0.1(11) . . . . ?
C2' C1' C6' C7' 0.6(10) . . . . ?
C2' C3' C4' C5' -0.7(10) . . . . ?
C2' C3' C10' O1' -134.7(7) . . . . ?
C2' C3' C10' O2' 46.7(10) . . . . ?
C3' C2' C9' C8' -178.0(7) . . . . ?
C3' C4' C5' N1' 3.1(10) . . . . ?
C3' C4' C5' C27' -179.5(6) . . . . ?
C4' C3' C10' O1' 49.6(9) . . . . ?
C4' C3' C10' O2' -129.0(8) . . . . ?
C4' C5' C27' N4' -168.4(6) . . . . ?
C4' C5' C27' C28' 15.2(11) . . . . ?
C5' N1' C1' C2' 2.4(9) . . . . ?
C5' N1' C1' C6' -176.5(6) . . . . ?
C5' C27' C28' C29' 175.2(8) . . . . ?
C6' C1' C2' C3' 178.7(6) . . . . ?
C6' C1' C2' C9' -2.0(10) . . . . ?
C6' C7' C8' C9' 0.7(12) . . . . ?
C7' C8' C9' C2' -2.1(11) . . . . ?
C9' C2' C3' C4' -179.9(7) . . . . ?
C9' C2' C3' C10' 4.5(10) . . . . ?
C10' C3' C4' C5' 175.0(6) . . . . ?
C11' N2' C15' C14' 0.6(10) . . . . ?
C11' N2' C15' C16' 179.8(6) . . . . ?
C11' C12' C13' C14' -2.9(12) . . . . ?
C12' C11' C21' N3' 177.5(6) . . . . ?
C12' C11' C21' C20' -0.5(10) . . . . ?
C12' C13' C14' C15' 2.2(12) . . . . ?
C13' C14' C15' N2' -1.0(11) . . . . ?
C13' C14' C15' C16' 179.8(8) . . . . ?
C15' N2' C11' C12' -1.4(10) . . . . ?
C15' N2' C11' C21' 176.6(6) . . . . ?
C17' N3' C21' C11' -177.5(6) . . . . ?
C17' N3' C21' C20' 0.5(10) . . . . ?
C17' C18' C19' C20' 1.1(11) . . . . ?
C17' C18' C19' C26' -177.8(7) . . . . ?
C17' C18' C25' C24' -2.2(11) . . . . ?
C17' C22' C23' C24' -1.7(12) . . . . ?
C18' C17' C22' C23' 1.0(11) . . . . ?
C18' C19' C20' C21' 1.9(11) . . . . ?
C18' C19' C26' O3' 152.9(10) . . . . ?
C18' C19' C26' O4' -26.4(12) . . . . ?
C19' C18' C25' C24' -179.1(8) . . . . ?
C19' C20' C21' N3' -2.8(11) . . . . ?
C19' C20' C21' C11' 175.1(6) . . . . ?
C20' C19' C26' O3' -26.1(12) . . . . ?
C20' C19' C26' O4' 154.6(8) . . . . ?
C21' N3' C17' C18' 2.6(9) . . . . ?
C21' N3' C17' C22' -178.7(6) . . . . ?
C21' C11' C12' C13' -175.1(7) . . . . ?
C22' C17' C18' C19' 178.0(7) . . . . ?
C22' C17' C18' C25' 0.9(10) . . . . ?
C22' C23' C24' C25' 0.5(13) . . . . ?
C23' C24' C25' C18' 1.6(13) . . . . ?
C25' C18' C19' C20' 177.9(7) . . . . ?
C25' C18' C19' C26' -1.0(13) . . . . ?
C26' C19' C20' C21' -179.0(6) . . . . ?
C27' N4' C31' C30' 1.6(11) . . . . ?
C27' N4' C31' C32' -177.1(6) . . . . ?
C27' C28' C29' C30' 3.0(14) . . . . ?
C28' C29' C30' C31' -2.7(14) . . . . ?
C29' C30' C31' N4' 0.4(13) . . . . ?
C29' C30' C31' C32' 179.0(8) . . . . ?
C31' N4' C27' C5' -177.7(6) . . . . ?
C31' N4' C27' C28' -1.3(11) . . . . ?
F6'A P1' F1'A F5'A 171(3) . . . . ?
F6'A P1' F5'A F1'A -9(3) . . . . ?
F4'A P1' F1'A F5'A -2(4) . . . . ?
F4'A P1' F5'A F1'A 178(3) . . . . ?
F3'A P1' F1'A F5'A -135(8) . . . . ?
F3'A P1' F5'A F1'A 165(3) . . . . ?
F2'A P1' F1'A F5'A -74(3) . . . . ?
F2'A P1' F5'A F1'A 109(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.45(4)
2 0.55(4)
####################################################################### 
# 
# 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_cu_6CHCl3013H2O
_database_code_depnum_ccdc_archive 'CCDC 2184658'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2015-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        TP40
_chemical_formula_moiety         'C34 H28 Cu N4 O4, C H Cl3, F6 P, 0.13(H2 O)'
_chemical_formula_sum            'C35 H29.29 Cl3 Cu F6 N4 O4.14 P'
_chemical_formula_weight         887.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.4899(10)
_cell_length_b                   9.7925(3)
_cell_length_c                   27.9839(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.4701(15)
_cell_angle_gamma                90
_cell_volume                     7585.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1814 before and 0.1135 after correction.
The Ratio of minimum to maximum transmission is 0.4830.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.747
_diffrn_reflns_theta_min         3.193
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             6873
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0964
_refine_ls_restrained_S_all      1.041
_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)+(0.1241P)²+89.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2710
_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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O4S \\sim C29 \\sim O3 \\sim O3S \\sim C30: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O4S) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O3S)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(O4S)=Sof(O3S)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(2)
 Sof(Cl3S)=Sof(H35A)=1-FVAR(3)
 Sof(Cl3)=Sof(H35)=FVAR(3)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C35(H35), C35(H35A)
4.c Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C30(H30D,H30E,H30F)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu Cu 0.12181(3) 0.05509(9) 0.13127(4) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.07295(17) 0.6064(5) -0.0353(2) 0.0509(12) Uani 1 1 d . . . . .
O2 O 0.02942(17) 0.6937(5) 0.0009(2) 0.0526(12) Uani 1 1 d . . . . .
N1 N 0.13330(16) 0.0228(5) 0.0677(2) 0.0358(12) Uani 1 1 d . . . . .
N2 N 0.10319(15) 0.2419(5) 0.0978(2) 0.0353(12) Uani 1 1 d . . . . .
N3 N 0.07523(16) -0.0327(5) 0.1524(2) 0.0316(11) Uani 1 1 d . . . . .
N4 N 0.16843(16) 0.0133(5) 0.2092(2) 0.0381(12) Uani 1 1 d . . . . .
C1 C 0.1509(2) -0.0903(6) 0.0564(3) 0.0407(15) Uani 1 1 d . . . . .
C2 C 0.1590(2) -0.0952(7) 0.0115(3) 0.0505(18) Uani 1 1 d . . . . .
H2 H 0.1711 -0.1762 0.0036 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1493(2) 0.0164(7) -0.0210(3) 0.0456(16) Uani 1 1 d . . . . .
H3 H 0.1547 0.0133 -0.0517 0.055 Uiso 1 1 calc R . . . .
C4 C 0.1319(2) 0.1339(7) -0.0096(3) 0.0410(15) Uani 1 1 d . . . . .
H4 H 0.1252 0.2125 -0.0320 0.049 Uiso 1 1 calc R . . . .
C5 C 0.12415(18) 0.1347(6) 0.0354(3) 0.0343(13) Uani 1 1 d . . . . .
C6 C 0.1607(2) -0.2089(7) 0.0944(3) 0.0501(18) Uani 1 1 d . . . . .
H6A H 0.1888 -0.1885 0.1295 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.1671 -0.2908 0.0787 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.1324 -0.2248 0.0996 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.10559(18) 0.2544(6) 0.0517(3) 0.0345(14) Uani 1 1 d . . . . .
C8 C 0.09081(19) 0.3748(6) 0.0201(3) 0.0356(14) Uani 1 1 d . . . . .
H8 H 0.0939 0.3812 -0.0119 0.043 Uiso 1 1 calc R . . . .
C9 C 0.07206(19) 0.4820(6) 0.0352(3) 0.0362(14) Uani 1 1 d . . . . .
C10 C 0.06768(19) 0.4714(6) 0.0837(3) 0.0381(15) Uani 1 1 d . . . . .
C11 C 0.08490(19) 0.3486(6) 0.1145(3) 0.0369(14) Uani 1 1 d . . . . .
C12 C 0.0556(2) 0.6059(6) -0.0008(3) 0.0393(15) Uani 1 1 d . . . . .
C13 C 0.0552(3) 0.7110(7) -0.0770(3) 0.0522(18) Uani 1 1 d . . . . .
H13A H 0.0686 0.6963 -0.1018 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.0650 0.8011 -0.0599 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.0198 0.7065 -0.0974 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.0478(2) 0.5725(7) 0.1040(3) 0.0457(17) Uani 1 1 d . . . . .
H14 H 0.0359 0.6555 0.0847 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0458(2) 0.5513(7) 0.1507(3) 0.0504(18) Uani 1 1 d . . . . .
H15 H 0.0315 0.6190 0.1630 0.061 Uiso 1 1 calc R . . . .
C16 C 0.0641(2) 0.4317(7) 0.1815(3) 0.0485(17) Uani 1 1 d . . . . .
H16 H 0.0632 0.4202 0.2147 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0832(2) 0.3321(7) 0.1634(3) 0.0430(15) Uani 1 1 d . . . . .
H17 H 0.0955 0.2509 0.1841 0.052 Uiso 1 1 calc R . . . .
C18 C 0.02713(19) -0.0473(6) 0.1201(3) 0.0338(13) Uani 1 1 d . . . . .
C19 C -0.0022(2) -0.0873(8) 0.1413(3) 0.0509(18) Uani 1 1 d . . . . .
H19 H -0.0361 -0.0952 0.1184 0.061 Uiso 1 1 calc R . . . .
C20 C 0.0176(3) -0.1160(10) 0.1959(3) 0.065(2) Uani 1 1 d . . . . .
H20 H -0.0023 -0.1449 0.2109 0.078 Uiso 1 1 calc R . . . .
C21 C 0.0670(2) -0.1025(8) 0.2287(3) 0.0535(18) Uani 1 1 d . . . . .
H21 H 0.0814 -0.1220 0.2664 0.064 Uiso 1 1 calc R . . . .
C22 C 0.0948(2) -0.0604(6) 0.2058(3) 0.0366(14) Uani 1 1 d . . . . .
C23 C 0.0081(2) -0.0188(6) 0.0611(3) 0.0378(14) Uani 1 1 d . . . . .
H23A H 0.0152 0.0761 0.0563 0.057 Uiso 1 1 calc GR . . . .
H23B H -0.0269 -0.0332 0.0419 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.0235 -0.0804 0.0463 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.14829(19) -0.0406(6) 0.2374(3) 0.0356(14) Uani 1 1 d . . . . .
C25 C 0.1750(2) -0.0779(7) 0.2918(3) 0.0464(16) Uani 1 1 d . . . . .
H25 H 0.1591 -0.1141 0.3106 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2245(2) -0.0621(7) 0.3184(3) 0.0485(17) Uani 1 1 d . . . . .
C27 C 0.2474(2) -0.0077(7) 0.2904(3) 0.0475(18) Uani 1 1 d . . . . .
C28 C 0.2178(2) 0.0304(6) 0.2348(3) 0.0432(17) Uani 1 1 d . . . . .
C29 C 0.2516(4) -0.1071(11) 0.3757(4) 0.0762(18) Uani 1 1 d . U . . .
C30 C 0.2513(5) -0.1687(14) 0.4550(5) 0.105(2) Uani 1 1 d . U . . .
H30A H 0.2386 -0.1394 0.4792 0.158 Uiso 0.550(9) 1 calc R . P A 1
H30B H 0.2391 -0.2602 0.4409 0.158 Uiso 0.550(9) 1 calc R . P A 1
H30C H 0.2866 -0.1707 0.4751 0.158 Uiso 0.550(9) 1 calc R . P A 1
H30D H 0.2316 -0.2151 0.4685 0.158 Uiso 0.450(9) 1 calc R . P A 2
H30E H 0.2822 -0.2164 0.4681 0.158 Uiso 0.450(9) 1 calc R . P A 2
H30F H 0.2571 -0.0742 0.4681 0.158 Uiso 0.450(9) 1 calc R . P A 2
C31 C 0.2981(2) 0.0134(8) 0.3126(4) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.3190 -0.0117 0.3493 0.072 Uiso 1 1 calc R . . . .
C32 C 0.3168(2) 0.0672(8) 0.2833(4) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.3507 0.0822 0.2999 0.081 Uiso 1 1 calc R . . . .
C33 C 0.2877(2) 0.1032(8) 0.2278(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.3019 0.1386 0.2071 0.077 Uiso 1 1 calc R . . . .
C34 C 0.2381(2) 0.0857(7) 0.2042(4) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.2179 0.1113 0.1675 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl 0.19120(11) 0.2880(2) 0.31283(13) 0.0900(8) Uani 1 1 d . . . . .
Cl2 Cl 0.12344(10) 0.1574(3) 0.34098(15) 0.1002(10) Uani 1 1 d . . . . .
Cl3 Cl 0.2176(2) 0.210(2) 0.4202(5) 0.107(6) Uani 0.59(3) 1 d . . P B 1
Cl3S Cl 0.2148(4) 0.288(2) 0.4301(5) 0.114(4) Uani 0.41(3) 1 d . . P B 2
C35 C 0.1697(3) 0.2797(11) 0.3603(4) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.1594 0.3712 0.3669 0.094 Uiso 0.59(3) 1 calc R . P B 1
H35A H 0.1521 0.3682 0.3547 0.094 Uiso 0.41(3) 1 calc R . P B 2
P P 0.10114(9) 0.3677(2) -0.14469(11) 0.0709(7) Uani 1 1 d . . . . .
F1 F 0.0536(2) 0.3426(6) -0.2010(2) 0.0944(17) Uani 1 1 d . . . . .
F2 F 0.0897(3) 0.5278(6) -0.1538(3) 0.119(3) Uani 1 1 d . . . . .
F3 F 0.1469(2) 0.3945(9) -0.0889(3) 0.119(3) Uani 1 1 d . . . . .
F4 F 0.10929(17) 0.2073(5) -0.13883(19) 0.0629(12) Uani 1 1 d . . . . .
F5 F 0.1324(2) 0.3782(6) -0.1749(3) 0.0961(19) Uani 1 1 d . . . . .
F6 F 0.0702(2) 0.3559(5) -0.1135(2) 0.0798(15) Uani 1 1 d . . . . .
O3 O 0.2342(5) -0.0645(15) 0.4056(5) 0.088(2) Uani 0.550(9) 1 d . U P A 1
O4 O 0.2891(4) -0.1763(14) 0.3963(5) 0.073(2) Uani 0.550(9) 1 d . U P A 1
O4S O 0.2952(6) -0.0852(19) 0.4023(7) 0.086(3) Uani 0.450(9) 1 d . U P A 2
O3S O 0.2244(6) -0.1695(18) 0.3924(7) 0.087(2) Uani 0.450(9) 1 d . U P A 2
O5 O 0.2426(12) -0.467(4) 0.3991(14) 0.043(11) Uani 0.133(15) 1 d . U P . .
H5A H 0.2142 -0.4742 0.3707 0.064 Uiso 0.133(15) 1 d G . P . .
H5B H 0.2424 -0.4012 0.4197 0.064 Uiso 0.133(15) 1 d G . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 2.003(5) . ?
Cu N2 2.011(5) . ?
Cu N3 2.016(5) . ?
Cu N4 2.007(5) . ?
O1 C12 1.318(8) . ?
O1 C13 1.449(9) . ?
O2 C12 1.208(7) . ?
N1 C1 1.342(8) . ?
N1 C5 1.360(8) . ?
N2 C7 1.333(8) . ?
N2 C11 1.377(8) . ?
N3 C18 1.351(7) . ?
N3 C22 1.345(8) . ?
N4 C24 1.333(8) . ?
N4 C28 1.378(7) . ?
C1 C2 1.397(10) . ?
C1 C6 1.503(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(9) . ?
C5 C7 1.476(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.413(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(8) . ?
C9 C10 1.431(9) . ?
C9 C12 1.502(9) . ?
C10 C11 1.428(9) . ?
C10 C14 1.426(9) . ?
C11 C17 1.406(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.355(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(9) . ?
C18 C23 1.490(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(9) . ?
C22 C24 1.496(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.394(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(9) . ?
C26 C27 1.399(11) . ?
C26 C29 1.478(12) . ?
C27 C28 1.429(10) . ?
C27 C31 1.426(9) . ?
C28 C34 1.397(11) . ?
C29 O3 1.269(15) . ?
C29 O4 1.240(15) . ?
C29 O4S 1.230(18) . ?
C29 O3S 1.305(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C30 O3 1.591(17) . ?
C30 O3S 1.539(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.325(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.423(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(9) . ?
C34 H34 0.9500 . ?
Cl1 C35 1.758(11) . ?
Cl2 C35 1.759(10) . ?
Cl3 C35 1.770(12) . ?
Cl3S C35 1.787(15) . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
P F1 1.593(6) . ?
P F2 1.602(7) . ?
P F3 1.562(7) . ?
P F4 1.587(5) . ?
P F5 1.579(5) . ?
P F6 1.591(5) . ?
O5 H5A 0.8703 . ?
O5 H5B 0.8701 . ?

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
N1 Cu N2 82.3(2) . . ?
N1 Cu N3 131.11(19) . . ?
N1 Cu N4 125.8(2) . . ?
N2 Cu N3 115.67(18) . . ?
N4 Cu N2 126.3(2) . . ?
N4 Cu N3 81.5(2) . . ?
C12 O1 C13 117.1(5) . . ?
C1 N1 Cu 127.5(5) . . ?
C1 N1 C5 119.3(6) . . ?
C5 N1 Cu 113.1(4) . . ?
C7 N2 Cu 113.3(4) . . ?
C7 N2 C11 118.9(5) . . ?
C11 N2 Cu 127.5(5) . . ?
C18 N3 Cu 126.1(4) . . ?
C22 N3 Cu 113.5(4) . . ?
C22 N3 C18 119.7(5) . . ?
C24 N4 Cu 114.5(4) . . ?
C24 N4 C28 118.6(6) . . ?
C28 N4 Cu 126.8(5) . . ?
N1 C1 C2 120.8(6) . . ?
N1 C1 C6 116.1(6) . . ?
C2 C1 C6 123.1(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(7) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C7 115.1(5) . . ?
C4 C5 C7 123.4(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C5 116.1(5) . . ?
N2 C7 C8 121.9(5) . . ?
C8 C7 C5 122.0(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 C12 118.5(6) . . ?
C10 C9 C12 122.3(5) . . ?
C11 C10 C9 116.9(5) . . ?
C14 C10 C9 126.0(6) . . ?
C14 C10 C11 117.1(6) . . ?
N2 C11 C10 122.3(6) . . ?
N2 C11 C17 117.3(6) . . ?
C17 C11 C10 120.4(6) . . ?
O1 C12 C9 111.3(5) . . ?
O2 C12 O1 123.7(6) . . ?
O2 C12 C9 125.0(6) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 119.6 . . ?
C15 C14 C10 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C11 C17 H17 119.7 . . ?
C16 C17 C11 120.5(7) . . ?
C16 C17 H17 119.7 . . ?
N3 C18 C19 120.8(6) . . ?
N3 C18 C23 116.8(5) . . ?
C19 C18 C23 122.3(5) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
N3 C22 C21 121.5(6) . . ?
N3 C22 C24 114.9(5) . . ?
C21 C22 C24 123.5(6) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C22 114.9(5) . . ?
N4 C24 C25 122.7(5) . . ?
C25 C24 C22 122.4(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.4(7) . . ?
C25 C26 C29 118.1(7) . . ?
C27 C26 C29 122.5(7) . . ?
C26 C27 C28 117.9(6) . . ?
C26 C27 C31 125.4(7) . . ?
C31 C27 C28 116.7(7) . . ?
N4 C28 C27 121.4(6) . . ?
N4 C28 C34 117.4(7) . . ?
C34 C28 C27 121.2(6) . . ?
O3 C29 C26 114.2(10) . . ?
O4 C29 C26 126.6(10) . . ?
O4 C29 O3 119.2(12) . . ?
O4S C29 C26 120.4(11) . . ?
O4S C29 O3S 126.7(14) . . ?
O3S C29 C26 113.0(11) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
O3S C30 H30D 109.5 . . ?
O3S C30 H30E 109.5 . . ?
O3S C30 H30F 109.5 . . ?
C27 C31 H31 119.2 . . ?
C32 C31 C27 121.6(8) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(6) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(8) . . ?
C34 C33 H33 120.6 . . ?
C28 C34 H34 120.1 . . ?
C33 C34 C28 119.8(8) . . ?
C33 C34 H34 120.1 . . ?
Cl1 C35 Cl2 111.1(6) . . ?
Cl1 C35 Cl3 105.7(7) . . ?
Cl1 C35 Cl3S 115.5(6) . . ?
Cl1 C35 H35 112.0 . . ?
Cl1 C35 H35A 103.1 . . ?
Cl2 C35 Cl3 103.7(7) . . ?
Cl2 C35 Cl3S 118.5(9) . . ?
Cl2 C35 H35 112.0 . . ?
Cl2 C35 H35A 103.1 . . ?
Cl3 C35 H35 112.0 . . ?
Cl3S C35 H35A 103.1 . . ?
F1 P F2 87.6(4) . . ?
F3 P F1 178.4(4) . . ?
F3 P F2 91.5(5) . . ?
F3 P F4 92.1(4) . . ?
F3 P F5 90.6(4) . . ?
F3 P F6 88.8(3) . . ?
F4 P F1 88.8(3) . . ?
F4 P F2 176.4(4) . . ?
F4 P F6 89.0(3) . . ?
F5 P F1 90.7(4) . . ?
F5 P F2 90.1(3) . . ?
F5 P F4 90.5(3) . . ?
F5 P F6 179.2(4) . . ?
F6 P F1 89.9(3) . . ?
F6 P F2 90.5(3) . . ?
C29 O3 C30 106.8(11) . . ?
C29 O3S C30 107.9(13) . . ?
H5A O5 H5B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu N1 C1 C2 -177.1(4) . . . . ?
Cu N1 C1 C6 3.5(8) . . . . ?
Cu N1 C5 C4 177.5(4) . . . . ?
Cu N1 C5 C7 -2.8(6) . . . . ?
Cu N2 C7 C5 -3.8(6) . . . . ?
Cu N2 C7 C8 175.6(4) . . . . ?
Cu N2 C11 C10 -172.5(4) . . . . ?
Cu N2 C11 C17 6.9(7) . . . . ?
Cu N3 C18 C19 -168.7(5) . . . . ?
Cu N3 C18 C23 11.6(7) . . . . ?
Cu N3 C22 C21 170.8(5) . . . . ?
Cu N3 C22 C24 -8.7(6) . . . . ?
Cu N4 C24 C22 0.2(6) . . . . ?
Cu N4 C24 C25 179.2(5) . . . . ?
Cu N4 C28 C27 -177.9(4) . . . . ?
Cu N4 C28 C34 1.7(8) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
N1 C5 C7 N2 4.5(7) . . . . ?
N1 C5 C7 C8 -175.0(5) . . . . ?
N2 C7 C8 C9 -1.9(8) . . . . ?
N2 C11 C17 C16 -177.9(5) . . . . ?
N3 C18 C19 C20 -1.5(11) . . . . ?
N3 C22 C24 N4 5.7(8) . . . . ?
N3 C22 C24 C25 -173.2(6) . . . . ?
N4 C24 C25 C26 -1.4(10) . . . . ?
N4 C28 C34 C33 -179.1(6) . . . . ?
C1 N1 C5 C4 1.1(8) . . . . ?
C1 N1 C5 C7 -179.1(5) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
C3 C4 C5 C7 180.0(5) . . . . ?
C4 C5 C7 N2 -175.8(5) . . . . ?
C4 C5 C7 C8 4.8(8) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 N1 C1 C6 179.3(5) . . . . ?
C5 C7 C8 C9 177.5(5) . . . . ?
C6 C1 C2 C3 -179.9(6) . . . . ?
C7 N2 C11 C10 1.0(8) . . . . ?
C7 N2 C11 C17 -179.6(5) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C7 C8 C9 C12 -178.3(5) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C8 C9 C10 C14 -178.3(5) . . . . ?
C8 C9 C12 O1 -16.0(7) . . . . ?
C8 C9 C12 O2 163.2(6) . . . . ?
C9 C10 C11 N2 -2.5(8) . . . . ?
C9 C10 C11 C17 178.1(5) . . . . ?
C9 C10 C14 C15 -179.7(6) . . . . ?
C10 C9 C12 O1 165.5(5) . . . . ?
C10 C9 C12 O2 -15.2(9) . . . . ?
C10 C11 C17 C16 1.6(9) . . . . ?
C10 C14 C15 C16 1.8(10) . . . . ?
C11 N2 C7 C5 -178.2(4) . . . . ?
C11 N2 C7 C8 1.3(7) . . . . ?
C11 C10 C14 C15 0.1(9) . . . . ?
C12 C9 C10 C11 -179.7(5) . . . . ?
C12 C9 C10 C14 0.1(9) . . . . ?
C13 O1 C12 O2 -6.7(9) . . . . ?
C13 O1 C12 C9 172.5(5) . . . . ?
C14 C10 C11 N2 177.6(5) . . . . ?
C14 C10 C11 C17 -1.8(8) . . . . ?
C14 C15 C16 C17 -2.0(10) . . . . ?
C15 C16 C17 C11 0.3(9) . . . . ?
C18 N3 C22 C21 -0.5(9) . . . . ?
C18 N3 C22 C24 -180.0(5) . . . . ?
C18 C19 C20 C21 0.8(13) . . . . ?
C19 C20 C21 C22 0.1(13) . . . . ?
C20 C21 C22 N3 -0.2(11) . . . . ?
C20 C21 C22 C24 179.2(7) . . . . ?
C21 C22 C24 N4 -173.8(6) . . . . ?
C21 C22 C24 C25 7.3(10) . . . . ?
C22 N3 C18 C19 1.4(9) . . . . ?
C22 N3 C18 C23 -178.3(5) . . . . ?
C22 C24 C25 C26 177.5(6) . . . . ?
C23 C18 C19 C20 178.1(7) . . . . ?
C24 N4 C28 C27 -0.3(8) . . . . ?
C24 N4 C28 C34 179.4(5) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C24 C25 C26 C29 -178.0(7) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C25 C26 C27 C31 -179.6(6) . . . . ?
C25 C26 C29 O3 -48.7(13) . . . . ?
C25 C26 C29 O4 133.8(12) . . . . ?
C25 C26 C29 O4S -174.2(13) . . . . ?
C25 C26 C29 O3S 6.1(14) . . . . ?
C26 C27 C28 N4 -0.6(9) . . . . ?
C26 C27 C28 C34 179.8(6) . . . . ?
C26 C27 C31 C32 -179.1(7) . . . . ?
C26 C29 O3 C30 155.6(9) . . . . ?
C26 C29 O3S C30 -161.7(10) . . . . ?
C27 C26 C29 O3 132.9(11) . . . . ?
C27 C26 C29 O4 -44.6(16) . . . . ?
C27 C26 C29 O4S 7.4(17) . . . . ?
C27 C26 C29 O3S -172.3(11) . . . . ?
C27 C28 C34 C33 0.6(10) . . . . ?
C27 C31 C32 C33 -1.9(12) . . . . ?
C28 N4 C24 C22 -177.7(5) . . . . ?
C28 N4 C24 C25 1.2(9) . . . . ?
C28 C27 C31 C32 0.8(10) . . . . ?
C29 C26 C27 C28 178.9(7) . . . . ?
C29 C26 C27 C31 -1.2(11) . . . . ?
C31 C27 C28 N4 179.5(6) . . . . ?
C31 C27 C28 C34 -0.2(9) . . . . ?
C31 C32 C33 C34 2.3(12) . . . . ?
C32 C33 C34 C28 -1.6(11) . . . . ?
O4 C29 O3 C30 -26.7(17) . . . . ?
O4S C29 O3S C30 19(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_6p-Mepqca
_database_code_depnum_ccdc_archive 'CCDC 2184655'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2016-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        TP16H
_chemical_formula_moiety         'C16 H12 N2 O2'
_chemical_formula_sum            'C16 H12 N2 O2'
_chemical_formula_weight         264.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   4.9065(3)
_cell_length_b                   13.8542(8)
_cell_length_c                   18.1645(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1234.74(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7309
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1747 before and 0.0938 after correction.
The Ratio of minimum to maximum transmission is 0.4914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.747
_diffrn_reflns_theta_min         4.013
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1943
_reflns_number_total             2230
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(5) 0.2(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.6876(5) 0.69003(14) 0.65946(11) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.8905(5) 0.75518(14) 0.56077(11) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.8734 0.8063 0.5852 0.037 Uiso 1 1 calc GR . . . .
N1 N 0.8723(5) 0.41677(16) 0.47655(12) 0.0158(5) Uani 1 1 d . . . . .
N2 N 1.3706(5) 0.56295(16) 0.38126(12) 0.0156(5) Uani 1 1 d . . . . .
C1 C 0.6848(6) 0.4221(2) 0.53173(15) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.6343(6) 0.5077(2) 0.57363(15) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.7973(6) 0.58914(19) 0.55526(15) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.9822(6) 0.5830(2) 0.49975(16) 0.0170(6) Uani 1 1 d . . . . .
H4 H 1.0890 0.6377 0.4871 0.020 Uiso 1 1 calc R . . . .
C5 C 1.0164(6) 0.4953(2) 0.46061(16) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.5343(6) 0.3370(2) 0.54734(16) 0.0187(6) Uani 1 1 d . . . . .
H6 H 0.5695 0.2799 0.5200 0.022 Uiso 1 1 calc R . . . .
C7 C 0.3402(6) 0.3361(2) 0.60093(16) 0.0206(6) Uani 1 1 d . . . . .
H7 H 0.2419 0.2785 0.6110 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2850(6) 0.4209(2) 0.64155(16) 0.0227(7) Uani 1 1 d . . . . .
H8 H 0.1483 0.4201 0.6786 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4267(6) 0.5044(2) 0.62807(15) 0.0194(6) Uani 1 1 d . . . . .
H9 H 0.3854 0.5608 0.6556 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7816(6) 0.6826(2) 0.59777(16) 0.0188(6) Uani 1 1 d . . . . .
C11 C 1.2195(6) 0.4850(2) 0.39999(16) 0.0156(6) Uani 1 1 d . . . . .
C12 C 1.2491(6) 0.3968(2) 0.36409(16) 0.0208(7) Uani 1 1 d . . . . .
H12 H 1.1387 0.3432 0.3774 0.025 Uiso 1 1 calc R . . . .
C13 C 1.4399(7) 0.3883(2) 0.30922(16) 0.0213(7) Uani 1 1 d . . . . .
H13 H 1.4628 0.3285 0.2844 0.026 Uiso 1 1 calc R . . . .
C14 C 1.5980(7) 0.4664(2) 0.29011(15) 0.0198(7) Uani 1 1 d . . . . .
H14 H 1.7317 0.4612 0.2525 0.024 Uiso 1 1 calc R . . . .
C15 C 1.5576(6) 0.5537(2) 0.32730(15) 0.0172(6) Uani 1 1 d . . . . .
C16 C 1.7198(7) 0.6414(2) 0.30753(18) 0.0258(7) Uani 1 1 d . . . . .
H16A H 1.5958 0.6945 0.2954 0.039 Uiso 1 1 calc GR . . . .
H16B H 1.8354 0.6270 0.2649 0.039 Uiso 1 1 calc GR . . . .
H16C H 1.8345 0.6600 0.3493 0.039 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
O1 C10 1.216(4) . ?
O2 H2 0.8400 . ?
O2 C10 1.322(4) . ?
N1 C1 1.362(4) . ?
N1 C5 1.329(4) . ?
N2 C11 1.353(4) . ?
N2 C15 1.349(4) . ?
C1 C2 1.431(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.422(4) . ?
C2 C9 1.420(4) . ?
C3 C4 1.359(4) . ?
C3 C10 1.510(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
C5 C11 1.492(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(4) . ?
C15 C16 1.496(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O2 H2 109.5 . . ?
C5 N1 C1 118.4(2) . . ?
C15 N2 C11 118.7(2) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C6 117.0(2) . . ?
C6 C1 C2 119.5(3) . . ?
C3 C2 C1 115.8(3) . . ?
C9 C2 C1 117.8(3) . . ?
C9 C2 C3 126.3(3) . . ?
C2 C3 C10 122.1(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C10 117.9(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C11 116.0(2) . . ?
C4 C5 C11 122.1(3) . . ?
C1 C6 H6 119.5 . . ?
C7 C6 C1 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C2 C9 H9 119.5 . . ?
C8 C9 C2 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
O1 C10 O2 123.9(3) . . ?
O1 C10 C3 124.3(3) . . ?
O2 C10 C3 111.8(2) . . ?
N2 C11 C5 118.4(2) . . ?
N2 C11 C12 121.7(3) . . ?
C12 C11 C5 119.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 122.0(3) . . ?
N2 C15 C16 117.4(2) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.1(4) . . . . ?
N1 C1 C2 C9 178.0(3) . . . . ?
N1 C1 C6 C7 -179.1(3) . . . . ?
N1 C5 C11 N2 179.6(3) . . . . ?
N1 C5 C11 C12 -0.2(4) . . . . ?
N2 C11 C12 C13 1.2(4) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
C1 N1 C5 C11 179.7(2) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C10 -175.8(2) . . . . ?
C1 C2 C9 C8 1.9(4) . . . . ?
C1 C6 C7 C8 0.4(4) . . . . ?
C2 C1 C6 C7 0.9(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C3 C10 O1 19.1(4) . . . . ?
C2 C3 C10 O2 -163.0(3) . . . . ?
C3 C2 C9 C8 -179.1(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C11 -179.2(3) . . . . ?
C4 C3 C10 O1 -158.3(3) . . . . ?
C4 C3 C10 O2 19.7(4) . . . . ?
C4 C5 C11 N2 -1.4(4) . . . . ?
C4 C5 C11 C12 178.8(3) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
C5 N1 C1 C6 180.0(3) . . . . ?
C5 C11 C12 C13 -179.0(3) . . . . ?
C6 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C9 -2.0(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C2 -0.7(4) . . . . ?
C9 C2 C3 C4 -177.5(3) . . . . ?
C9 C2 C3 C10 5.2(4) . . . . ?
C10 C3 C4 C5 176.5(2) . . . . ?
C11 N2 C15 C14 0.4(4) . . . . ?
C11 N2 C15 C16 179.6(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 N2 0.5(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C15 N2 C11 C5 178.9(2) . . . . ?
C15 N2 C11 C12 -1.2(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(5)
2 0.2(5)
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2184660'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        TP76
_chemical_formula_moiety         'C36 H32 Cu N4 O4, F6 P'
_chemical_formula_sum            'C36 H32 Cu F6 N4 O4 P'
_chemical_formula_weight         793.16
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   11.4400(11)
_cell_length_b                   13.1744(13)
_cell_length_c                   22.711(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.220(3)
_cell_angle_gamma                90
_cell_volume                     3368.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6886
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0912 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.8657. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5531
_reflns_number_total             8115
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C22(H22),
 C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C)
;
_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
Cu Cu 0.51191(3) 0.52271(3) 0.34973(2) 0.02302(11) Uani 1 1 d . . . . .
O1 O 1.00356(17) 0.74792(16) 0.49634(9) 0.0317(5) Uani 1 1 d . . . . .
O2 O 1.12186(18) 0.65077(18) 0.45196(10) 0.0387(6) Uani 1 1 d . . . . .
O3 O 0.12607(17) 0.12794(16) 0.25651(9) 0.0292(5) Uani 1 1 d . . . . .
O4 O -0.00438(18) 0.25209(17) 0.22390(10) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.69590(19) 0.56964(17) 0.35445(9) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.49142(19) 0.66928(18) 0.36192(9) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.3934(2) 0.42440(17) 0.29351(10) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.51997(19) 0.40713(17) 0.40654(9) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.7954(2) 0.5088(2) 0.36020(12) 0.0218(6) Uani 1 1 d . . . . .
C2 C 0.9054(2) 0.5366(2) 0.39717(12) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.9106(2) 0.6349(2) 0.42414(11) 0.0219(6) Uani 1 1 d . . . . .
C4 C 0.8116(2) 0.6945(2) 0.41657(12) 0.0221(6) Uani 1 1 d . . . . .
H4 H 0.8148 0.7599 0.4344 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7043(2) 0.6590(2) 0.38224(11) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.7887(2) 0.4149(2) 0.32774(12) 0.0237(6) Uani 1 1 d . . . . .
C7 C 0.8850(3) 0.3509(2) 0.33811(13) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.8807 0.2882 0.3172 0.035 Uiso 1 1 calc R . . . .
C8 C 0.9888(3) 0.3742(2) 0.37788(14) 0.0317(7) Uani 1 1 d . . . . .
H8 H 1.0516 0.3261 0.3853 0.038 Uiso 1 1 calc R . . . .
C9 C 1.0003(3) 0.4668(2) 0.40642(13) 0.0274(6) Uani 1 1 d . . . . .
H9 H 1.0723 0.4837 0.4324 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6836(3) 0.3875(2) 0.28153(14) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.6126 0.3842 0.3001 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.6970 0.3212 0.2643 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.6722 0.4390 0.2499 0.051 Uiso 1 1 calc GR . . . .
C11 C 1.0245(2) 0.6764(2) 0.45857(13) 0.0252(6) Uani 1 1 d . . . . .
C12 C 1.1080(3) 0.7976(2) 0.52971(15) 0.0371(8) Uani 1 1 d . . . . .
H12A H 1.1453 0.8393 0.5025 0.056 Uiso 1 1 calc GR . . . .
H12B H 1.1646 0.7462 0.5484 0.056 Uiso 1 1 calc GR . . . .
H12C H 1.0846 0.8409 0.5607 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.5943(2) 0.7204(2) 0.37893(11) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.5964(2) 0.8226(2) 0.39320(12) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.6697 0.8569 0.4053 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4891(3) 0.8740(2) 0.38950(13) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.4883 0.9441 0.3994 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3846(3) 0.8228(2) 0.37151(12) 0.0262(6) Uani 1 1 d . . . . .
H16 H 0.3110 0.8574 0.3684 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3866(2) 0.7195(2) 0.35768(12) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.2756(2) 0.6601(2) 0.33858(13) 0.0291(6) Uani 1 1 d . . . . .
H18A H 0.2678 0.6427 0.2961 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.2070 0.7008 0.3448 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.2788 0.5977 0.3623 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.3177(2) 0.4423(2) 0.24003(11) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.2158(2) 0.3784(2) 0.22079(12) 0.0217(6) Uani 1 1 d . . . . .
C21 C 0.2015(2) 0.2922(2) 0.25644(12) 0.0237(6) Uani 1 1 d . . . . .
C22 C 0.2824(2) 0.2733(2) 0.30684(12) 0.0240(6) Uani 1 1 d . . . . .
H22 H 0.2754 0.2139 0.3298 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3764(2) 0.3416(2) 0.32496(12) 0.0231(6) Uani 1 1 d . . . . .
C24 C 0.3397(2) 0.5243(2) 0.20261(12) 0.0228(6) Uani 1 1 d . . . . .
C25 C 0.2604(3) 0.5419(2) 0.15062(12) 0.0269(6) Uani 1 1 d . . . . .
H25 H 0.2751 0.5967 0.1257 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1589(3) 0.4824(2) 0.13305(13) 0.0267(6) Uani 1 1 d . . . . .
H26 H 0.1049 0.4984 0.0974 0.032 Uiso 1 1 calc R . . . .
C27 C 0.1374(2) 0.4014(2) 0.16703(12) 0.0248(6) Uani 1 1 d . . . . .
H27 H 0.0694 0.3602 0.1545 0.030 Uiso 1 1 calc R . . . .
C28 C 0.4501(3) 0.5889(2) 0.21599(13) 0.0301(7) Uani 1 1 d . . . . .
H28A H 0.4516 0.6249 0.2539 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.4499 0.6383 0.1837 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.5206 0.5456 0.2191 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.0952(2) 0.2237(2) 0.24254(12) 0.0260(6) Uani 1 1 d . . . . .
C30 C 0.0278(3) 0.0570(3) 0.25377(14) 0.0346(7) Uani 1 1 d . . . . .
H30A H -0.0161 0.0534 0.2126 0.052 Uiso 1 1 calc GR . . . .
H30B H -0.0255 0.0803 0.2803 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.0587 -0.0104 0.2665 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.4585(2) 0.3245(2) 0.38254(12) 0.0214(6) Uani 1 1 d . . . . .
C32 C 0.4704(2) 0.2304(2) 0.41035(12) 0.0261(6) Uani 1 1 d . . . . .
H32 H 0.4261 0.1737 0.3928 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5485(2) 0.2207(2) 0.46441(12) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.5599 0.1567 0.4839 0.033 Uiso 1 1 calc R . . . .
C34 C 0.6086(2) 0.3046(2) 0.48916(12) 0.0262(6) Uani 1 1 d . . . . .
H34 H 0.6617 0.2990 0.5262 0.031 Uiso 1 1 calc R . . . .
C35 C 0.5924(2) 0.3982(2) 0.46027(11) 0.0220(6) Uani 1 1 d . . . . .
C36 C 0.6543(3) 0.4916(2) 0.48766(12) 0.0270(6) Uani 1 1 d . . . . .
H36A H 0.7321 0.4973 0.4756 0.040 Uiso 1 1 calc GR . . . .
H36B H 0.6647 0.4870 0.5313 0.040 Uiso 1 1 calc GR . . . .
H36C H 0.6064 0.5515 0.4739 0.040 Uiso 1 1 calc GR . . . .
P P 0.20000(7) 0.05126(6) 0.43614(3) 0.02615(18) Uani 1 1 d . . . . .
F1 F 0.29770(19) -0.01438(17) 0.47839(9) 0.0512(6) Uani 1 1 d . . . . .
F2 F 0.28207(16) 0.05096(13) 0.38507(8) 0.0334(4) Uani 1 1 d . . . . .
F3 F 0.10265(17) 0.11624(15) 0.39280(8) 0.0406(5) Uani 1 1 d . . . . .
F4 F 0.11793(17) 0.05073(15) 0.48591(8) 0.0427(5) Uani 1 1 d . . . . .
F5 F 0.13899(17) -0.05114(14) 0.40796(9) 0.0425(5) Uani 1 1 d . . . . .
F6 F 0.26111(17) 0.15403(15) 0.46309(9) 0.0463(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
Cu N1 2.178(2) . ?
Cu N2 1.971(2) . ?
Cu N3 2.129(2) . ?
Cu N4 1.987(2) . ?
O1 C11 1.324(3) . ?
O1 C12 1.452(3) . ?
O2 C11 1.198(3) . ?
O3 C29 1.333(4) . ?
O3 C30 1.455(3) . ?
O4 C29 1.202(3) . ?
N1 C1 1.379(3) . ?
N1 C5 1.332(3) . ?
N2 C13 1.351(3) . ?
N2 C17 1.358(3) . ?
N3 C19 1.381(3) . ?
N3 C23 1.337(3) . ?
N4 C31 1.356(3) . ?
N4 C35 1.353(3) . ?
C1 C2 1.431(4) . ?
C1 C6 1.435(4) . ?
C2 C3 1.429(4) . ?
C2 C9 1.409(4) . ?
C3 C4 1.364(4) . ?
C3 C11 1.500(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(4) . ?
C5 C13 1.486(4) . ?
C6 C7 1.374(4) . ?
C6 C10 1.493(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(4) . ?
C17 C18 1.489(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.441(4) . ?
C19 C24 1.424(4) . ?
C20 C21 1.422(4) . ?
C20 C27 1.413(4) . ?
C21 C22 1.361(4) . ?
C21 C29 1.502(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(4) . ?
C23 C31 1.485(4) . ?
C24 C25 1.375(4) . ?
C24 C28 1.509(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C35 C36 1.499(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P F1 1.593(2) . ?
P F2 1.6165(18) . ?
P F3 1.5977(19) . ?
P F4 1.5926(19) . ?
P F5 1.599(2) . ?
P F6 1.595(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
N2 Cu N1 81.55(9) . . ?
N2 Cu N3 126.98(9) . . ?
N2 Cu N4 130.74(9) . . ?
N3 Cu N1 135.17(9) . . ?
N4 Cu N1 104.62(9) . . ?
N4 Cu N3 82.79(9) . . ?
C11 O1 C12 115.6(2) . . ?
C29 O3 C30 115.3(2) . . ?
C1 N1 Cu 127.87(18) . . ?
C5 N1 Cu 105.22(17) . . ?
C5 N1 C1 118.7(2) . . ?
C13 N2 Cu 114.14(17) . . ?
C13 N2 C17 119.4(2) . . ?
C17 N2 Cu 126.35(19) . . ?
C19 N3 Cu 131.08(18) . . ?
C23 N3 Cu 108.28(17) . . ?
C23 N3 C19 118.7(2) . . ?
C31 N4 Cu 113.12(17) . . ?
C35 N4 Cu 127.08(19) . . ?
C35 N4 C31 118.9(2) . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 C6 119.0(2) . . ?
C2 C1 C6 118.9(2) . . ?
C3 C2 C1 116.6(2) . . ?
C9 C2 C1 119.7(3) . . ?
C9 C2 C3 123.7(3) . . ?
C2 C3 C11 121.4(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 C11 118.7(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C13 117.9(2) . . ?
C4 C5 C13 119.6(2) . . ?
C1 C6 C10 122.2(2) . . ?
C7 C6 C1 118.2(3) . . ?
C7 C6 C10 119.6(3) . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.8(3) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C2 C9 H9 120.0 . . ?
C8 C9 C2 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C3 110.9(2) . . ?
O2 C11 O1 124.1(3) . . ?
O2 C11 C3 124.9(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C5 115.5(2) . . ?
N2 C13 C14 122.0(2) . . ?
C14 C13 C5 122.5(2) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
N2 C17 C16 120.5(3) . . ?
N2 C17 C18 117.5(3) . . ?
C16 C17 C18 122.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 121.0(2) . . ?
N3 C19 C24 120.3(2) . . ?
C24 C19 C20 118.8(2) . . ?
C21 C20 C19 117.6(2) . . ?
C27 C20 C19 119.5(3) . . ?
C27 C20 C21 122.9(3) . . ?
C20 C21 C29 122.1(2) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C29 118.1(2) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
N3 C23 C22 122.8(2) . . ?
N3 C23 C31 117.7(2) . . ?
C22 C23 C31 119.5(2) . . ?
C19 C24 C28 122.6(2) . . ?
C25 C24 C19 118.7(3) . . ?
C25 C24 C28 118.6(3) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(3) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C20 C27 H27 119.8 . . ?
C26 C27 C20 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C21 110.4(2) . . ?
O4 C29 O3 125.0(3) . . ?
O4 C29 C21 124.6(3) . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C23 115.8(2) . . ?
N4 C31 C32 122.1(2) . . ?
C32 C31 C23 122.1(3) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(3) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
N4 C35 C34 120.7(3) . . ?
N4 C35 C36 118.1(2) . . ?
C34 C35 C36 121.2(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 P F2 89.77(11) . . ?
F1 P F3 179.05(12) . . ?
F1 P F5 89.59(12) . . ?
F1 P F6 90.96(12) . . ?
F3 P F2 89.40(10) . . ?
F3 P F5 89.92(11) . . ?
F4 P F1 90.51(11) . . ?
F4 P F2 179.28(12) . . ?
F4 P F3 90.31(10) . . ?
F4 P F5 90.57(11) . . ?
F4 P F6 90.28(11) . . ?
F5 P F2 88.78(10) . . ?
F6 P F2 90.37(10) . . ?
F6 P F3 89.53(11) . . ?
F6 P F5 178.99(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END---------------------------------------------------------------------------
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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data_7C5H12CHCl3
_database_code_depnum_ccdc_archive 'CCDC 2184659'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        TP75
_chemical_formula_moiety         
'2(C34 H28 Cu N4 O4), C H Cl3, 2(F6 P), 2(C5 H12)'
_chemical_formula_sum            'C79 H81 Cl3 Cu2 F12 N8 O8 P2'
_chemical_formula_weight         1793.88
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.8494(11)
_cell_length_b                   16.0090(13)
_cell_length_c                   18.9006(13)
_cell_angle_alpha                109.750(4)
_cell_angle_beta                 100.867(4)
_cell_angle_gamma                103.413(4)
_cell_volume                     3934.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1465 before and 0.0875 after correction. The Ratio of minimum to maximum transmission is 0.6664. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2108
_diffrn_reflns_av_unetI/netI     0.2126
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89442
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.426
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7792
_reflns_number_total             18851
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         18851
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      0.963
_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)+(0.1316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F2S \\sim F3 \\sim F3S \\sim F4 \\sim F4S \\sim F5 \\sim F5S
\\sim F6 \\sim F6S: within 2A with sigma of 0.002 and sigma for terminal atoms
of 0.004
Uanis(F3S) \\sim Ueq, Uanis(F6S) \\sim Ueq, Uanis(F4S) \\sim Ueq, Uanis(F2S)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5T) \\sim Ueq, Uanis(F3') \\sim Ueq,
Uanis(F6T) \\sim Ueq, Uanis(F1') \\sim Ueq, Uanis(F3T) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Others
 Sof(F2S)=Sof(F3S)=Sof(F4S)=Sof(F5S)=Sof(F6S)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F3T)=Sof(F4T)=Sof(F5T)=Sof(F6T)=1-FVAR(2)
 Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C36'(H36C,H36D), C37'(H37C,
 H37D), C38'(H38C,H38D)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34),
  C4'(H4'), C7'(H7'), C8'(H8'), C9'(H9'), C14'(H14'), C15'(H15'), C16'(H16'),
 C17'(H17'), C21'(H21'), C24'(H24'), C25'(H25'), C26'(H26'), C31'(H31'),
 C32'(H32'), C33'(H33'), C34'(H34')
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C10'(H10D,H10E,H10F), C12'(H12D,H12E,H12F), C27'(H27D,H27E,H27F),
 C29'(H29D,H29E,H29F), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C35'(H35D,H35E,
 H35F), C39'(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Cu Cu 0.58416(6) 0.32681(6) 0.79365(4) 0.0287(2) Uani 1 1 d . . . . .
O1 O 0.7988(3) 0.4527(3) 1.1666(3) 0.0379(12) Uani 1 1 d . . . . .
O2 O 0.7454(3) 0.5746(3) 1.2101(3) 0.0400(12) Uani 1 1 d . . . . .
O3 O 0.6634(3) 0.1520(3) 0.4462(2) 0.0363(12) Uani 1 1 d . . . . .
O4 O 0.5065(3) 0.0777(3) 0.3841(3) 0.0381(12) Uani 1 1 d . . . . .
N1 N 0.5834(3) 0.3935(3) 0.9127(3) 0.0242(12) Uani 1 1 d . . . . .
N2 N 0.5663(3) 0.2158(4) 0.8212(3) 0.0258(12) Uani 1 1 d . . . . .
N3 N 0.5410(3) 0.2826(4) 0.6698(3) 0.0266(12) Uani 1 1 d . . . . .
N4 N 0.6970(4) 0.4090(4) 0.7825(3) 0.0279(12) Uani 1 1 d . . . . .
C1 C 0.6021(4) 0.4873(4) 0.9574(4) 0.0238(14) Uani 1 1 d . . . . .
C2 C 0.6540(4) 0.5291(4) 1.0394(4) 0.0269(15) Uani 1 1 d . . . . .
C3 C 0.6871(4) 0.4710(5) 1.0733(3) 0.0270(15) Uani 1 1 d . . . . .
C4 C 0.6641(4) 0.3769(5) 1.0280(3) 0.0279(15) Uani 1 1 d . . . . .
H4 H 0.683936 0.336956 1.050519 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6112(4) 0.3404(4) 0.9482(3) 0.0240(14) Uani 1 1 d . . . . .
C6 C 0.5624(4) 0.5405(4) 0.9215(4) 0.0283(15) Uani 1 1 d . . . . .
C7 C 0.5776(5) 0.6330(4) 0.9664(4) 0.0300(15) Uani 1 1 d . . . . .
H7 H 0.552018 0.669543 0.942671 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6301(5) 0.6749(5) 1.0464(4) 0.0335(16) Uani 1 1 d . . . . .
H8 H 0.639035 0.738975 1.075831 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6682(4) 0.6250(4) 1.0823(4) 0.0293(15) Uani 1 1 d . . . . .
H9 H 0.704407 0.654526 1.136223 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5037(5) 0.4985(5) 0.8362(3) 0.0323(16) Uani 1 1 d . . . . .
H10A H 0.545918 0.483996 0.802858 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.474650 0.543350 0.824850 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.452432 0.440876 0.825363 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.7463(5) 0.5071(5) 1.1577(4) 0.0335(16) Uani 1 1 d . . . . .
C12 C 0.8525(5) 0.4770(6) 1.2468(4) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.885428 0.431001 1.248514 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.807942 0.477205 1.279059 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.900559 0.539416 1.267334 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.5847(4) 0.2395(4) 0.8995(3) 0.0235(14) Uani 1 1 d . . . . .
C14 C 0.5782(4) 0.1727(4) 0.9305(4) 0.0281(15) Uani 1 1 d . . . . .
H14 H 0.593065 0.190715 0.985778 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5498(4) 0.0790(4) 0.8805(4) 0.0294(15) Uani 1 1 d . . . . .
H15 H 0.544630 0.031790 0.900757 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5293(4) 0.0558(5) 0.8010(4) 0.0310(16) Uani 1 1 d . . . . .
H16 H 0.509531 -0.007945 0.765476 0.037 Uiso 1 1 calc R . . . .
C17 C 0.5376(4) 0.1252(4) 0.7733(4) 0.0273(15) Uani 1 1 d . . . . .
H17 H 0.522528 0.108350 0.718172 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4670(4) 0.2029(4) 0.6175(4) 0.0248(14) Uani 1 1 d . . . . .
C19 C 0.4741(4) 0.1461(4) 0.5430(4) 0.0267(15) Uani 1 1 d . . . . .
C20 C 0.5595(5) 0.1780(4) 0.5227(3) 0.0282(15) Uani 1 1 d . . . . .
C21 C 0.6300(4) 0.2585(4) 0.5747(3) 0.0268(15) Uani 1 1 d . . . . .
H21 H 0.686681 0.281430 0.561467 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6190(4) 0.3077(4) 0.6480(4) 0.0258(14) Uani 1 1 d . . . . .
C23 C 0.3794(4) 0.1767(5) 0.6382(4) 0.0294(15) Uani 1 1 d . . . . .
C24 C 0.3100(5) 0.0940(5) 0.5897(4) 0.0347(17) Uani 1 1 d . . . . .
H24 H 0.252221 0.076004 0.603270 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3212(5) 0.0338(5) 0.5198(4) 0.0366(17) Uani 1 1 d . . . . .
H25 H 0.273306 -0.025526 0.489283 0.044 Uiso 1 1 calc R . . . .
C26 C 0.4000(4) 0.0603(4) 0.4957(4) 0.0314(16) Uani 1 1 d . . . . .
H26 H 0.405040 0.021080 0.447113 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3634(5) 0.2420(5) 0.7108(4) 0.0335(16) Uani 1 1 d . . . . .
H27A H 0.399136 0.236913 0.757493 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.294236 0.224734 0.706425 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.386625 0.306665 0.715266 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.5725(5) 0.1292(5) 0.4441(4) 0.0329(16) Uani 1 1 d . . . . .
C29 C 0.6850(5) 0.1157(5) 0.3724(4) 0.046(2) Uani 1 1 d . . . . .
H29A H 0.654952 0.139833 0.336111 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.659334 0.047159 0.349477 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.755235 0.135661 0.381498 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.6988(4) 0.3902(4) 0.7085(4) 0.0264(15) Uani 1 1 d . . . . .
C31 C 0.7714(5) 0.4430(4) 0.6901(4) 0.0320(16) Uani 1 1 d . . . . .
H31 H 0.769568 0.429725 0.636782 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8461(5) 0.5146(5) 0.7497(4) 0.0371(17) Uani 1 1 d . . . . .
H32 H 0.897070 0.550726 0.738009 0.044 Uiso 1 1 calc R . . . .
C33 C 0.8469(5) 0.5342(5) 0.8270(4) 0.0377(18) Uani 1 1 d . . . . .
H33 H 0.898789 0.582381 0.869185 0.045 Uiso 1 1 calc R . . . .
C34 C 0.7703(5) 0.4818(5) 0.8407(4) 0.0338(17) Uani 1 1 d . . . . .
H34 H 0.768472 0.496987 0.893411 0.041 Uiso 1 1 calc R . . . .
Cu' Cu 0.14370(5) 0.20210(6) 0.38272(5) 0.0314(2) Uani 1 1 d . . . . .
O1' O -0.2614(3) 0.0047(3) 0.1074(3) 0.0348(11) Uani 1 1 d . . . . .
O2' O -0.3310(3) -0.0931(3) 0.1571(3) 0.0389(12) Uani 1 1 d . . . . .
O3' O 0.6140(3) 0.3452(3) 0.4044(3) 0.0467(14) Uani 1 1 d . . . . .
O4' O 0.6500(3) 0.4505(3) 0.5268(3) 0.0404(12) Uani 1 1 d . . . . .
N1' N -0.0065(3) 0.1212(4) 0.3555(3) 0.0259(12) Uani 1 1 d . . . . .
N2' N 0.0826(3) 0.3008(4) 0.3864(3) 0.0269(12) Uani 1 1 d . . . . .
N3' N 0.2944(4) 0.2471(4) 0.4406(3) 0.0277(12) Uani 1 1 d . . . . .
N4' N 0.1830(4) 0.1192(4) 0.2972(3) 0.0332(14) Uani 1 1 d . . . . .
C1' C -0.0437(4) 0.0259(4) 0.3291(4) 0.0265(15) Uani 1 1 d . . . . .
C2' C -0.1269(4) -0.0275(4) 0.2650(4) 0.0282(15) Uani 1 1 d . . . . .
C3' C -0.1763(4) 0.0223(4) 0.2308(3) 0.0232(14) Uani 1 1 d . . . . .
C4' C -0.1431(4) 0.1173(4) 0.2619(3) 0.0247(14) Uani 1 1 d . . . . .
H4' H -0.177724 0.151399 0.241841 0.030 Uiso 1 1 calc R . . . .
C5' C -0.0566(4) 0.1650(4) 0.3242(3) 0.0239(14) Uani 1 1 d . . . . .
C6' C 0.0054(5) -0.0200(5) 0.3687(4) 0.0339(16) Uani 1 1 d . . . . .
C7' C -0.0261(5) -0.1150(5) 0.3408(4) 0.0411(18) Uani 1 1 d . . . . .
H7' H 0.006563 -0.145589 0.366867 0.049 Uiso 1 1 calc R . . . .
C8' C -0.1063(5) -0.1688(5) 0.2739(5) 0.0401(18) Uani 1 1 d . . . . .
H8' H -0.125565 -0.235231 0.254409 0.048 Uiso 1 1 calc R . . . .
C9' C -0.1569(5) -0.1269(5) 0.2367(4) 0.0332(16) Uani 1 1 d . . . . .
H9' H -0.211770 -0.163893 0.192175 0.040 Uiso 1 1 calc R . . . .
C10' C 0.0876(5) 0.0368(5) 0.4430(5) 0.047(2) Uani 1 1 d . . . . .
H10D H 0.146084 0.061578 0.429922 0.071 Uiso 1 1 calc GR . . . .
H10E H 0.099518 -0.003070 0.470906 0.071 Uiso 1 1 calc GR . . . .
H10F H 0.070790 0.088885 0.476697 0.071 Uiso 1 1 calc GR . . . .
C11' C -0.2656(4) -0.0298(5) 0.1623(4) 0.0272(15) Uani 1 1 d . . . . .
C12' C -0.3448(5) -0.0394(5) 0.0370(4) 0.0439(19) Uani 1 1 d . . . . .
H12D H -0.327581 -0.022229 -0.004925 0.066 Uiso 1 1 calc GR . . . .
H12E H -0.398907 -0.017987 0.049049 0.066 Uiso 1 1 calc GR . . . .
H12F H -0.363684 -0.107655 0.019768 0.066 Uiso 1 1 calc GR . . . .
C13' C -0.0143(5) 0.2676(4) 0.3559(3) 0.0261(15) Uani 1 1 d . . . . .
C14' C -0.0688(5) 0.3274(5) 0.3583(4) 0.0325(16) Uani 1 1 d . . . . .
H14' H -0.137131 0.302875 0.336069 0.039 Uiso 1 1 calc R . . . .
C15' C -0.0230(5) 0.4233(5) 0.3933(4) 0.0338(16) Uani 1 1 d . . . . .
H15' H -0.059088 0.465540 0.396493 0.041 Uiso 1 1 calc R . . . .
C16' C 0.0764(5) 0.4558(5) 0.4234(4) 0.0367(17) Uani 1 1 d . . . . .
H16' H 0.109603 0.521304 0.447302 0.044 Uiso 1 1 calc R . . . .
C17' C 0.1275(5) 0.3935(5) 0.4190(4) 0.0323(16) Uani 1 1 d . . . . .
H17' H 0.196059 0.416786 0.439424 0.039 Uiso 1 1 calc R . . . .
C18' C 0.3457(4) 0.3227(5) 0.5089(4) 0.0287(15) Uani 1 1 d . . . . .
C19' C 0.4429(4) 0.3756(4) 0.5208(4) 0.0279(15) Uani 1 1 d . . . . .
C20' C 0.4878(4) 0.3414(4) 0.4613(4) 0.0284(15) Uani 1 1 d . . . . .
C21' C 0.4351(4) 0.2632(4) 0.3953(4) 0.0302(15) Uani 1 1 d . . . . .
H21' H 0.464602 0.239275 0.355842 0.036 Uiso 1 1 calc R . . . .
C22' C 0.3386(5) 0.2182(4) 0.3850(4) 0.0286(15) Uani 1 1 d . . . . .
C23' C 0.3001(5) 0.3479(5) 0.5690(4) 0.0323(16) Uani 1 1 d . . . . .
C24' C 0.3502(5) 0.4299(5) 0.6351(4) 0.0364(17) Uani 1 1 d . . . . .
H24' H 0.320930 0.447677 0.675957 0.044 Uiso 1 1 calc R . . . .
C25' C 0.4410(5) 0.4871(5) 0.6441(4) 0.0374(17) Uani 1 1 d . . . . .
H25' H 0.470017 0.545495 0.688016 0.045 Uiso 1 1 calc R . . . .
C26' C 0.4893(5) 0.4594(5) 0.5895(4) 0.0318(16) Uani 1 1 d . . . . .
H26' H 0.553454 0.496222 0.597685 0.038 Uiso 1 1 calc R . . . .
C27' C 0.2063(5) 0.2876(5) 0.5656(4) 0.0377(17) Uani 1 1 d . . . . .
H27D H 0.155414 0.283362 0.521938 0.057 Uiso 1 1 calc GR . . . .
H27E H 0.191192 0.314461 0.615072 0.057 Uiso 1 1 calc GR . . . .
H27F H 0.209907 0.224827 0.557625 0.057 Uiso 1 1 calc GR . . . .
C28' C 0.5915(5) 0.3862(5) 0.4697(4) 0.0312(16) Uani 1 1 d . . . . .
C29' C 0.7133(5) 0.3817(6) 0.4063(4) 0.050(2) Uani 1 1 d . . . . .
H29D H 0.754428 0.359331 0.437662 0.075 Uiso 1 1 calc GR . . . .
H29E H 0.734286 0.450286 0.429902 0.075 Uiso 1 1 calc GR . . . .
H29F H 0.718564 0.360132 0.352630 0.075 Uiso 1 1 calc GR . . . .
C30' C 0.2790(4) 0.1385(4) 0.3102(4) 0.0310(16) Uani 1 1 d . . . . .
C31' C 0.3182(5) 0.0882(5) 0.2569(4) 0.0393(18) Uani 1 1 d . . . . .
H31' H 0.386380 0.102924 0.267395 0.047 Uiso 1 1 calc R . . . .
C32' C 0.2568(5) 0.0156(5) 0.1876(4) 0.044(2) Uani 1 1 d . . . . .
H32' H 0.282231 -0.020450 0.150127 0.053 Uiso 1 1 calc R . . . .
C33' C 0.1593(5) -0.0030(5) 0.1742(4) 0.048(2) Uani 1 1 d . . . . .
H33' H 0.116039 -0.051763 0.126778 0.058 Uiso 1 1 calc R . . . .
C34' C 0.1238(5) 0.0490(5) 0.2294(4) 0.0412(19) Uani 1 1 d . . . . .
H34' H 0.055786 0.035255 0.219670 0.049 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9566(2) 0.26632(18) 0.16633(14) 0.0861(9) Uani 1 1 d . . . . .
Cl2 Cl 0.9276(2) 0.0859(2) 0.05096(19) 0.1032(11) Uani 1 1 d . . . . .
Cl3 Cl 0.8428(2) 0.2124(2) 0.00862(16) 0.0966(10) Uani 1 1 d . . . . .
C40 C 0.8783(7) 0.1770(6) 0.0851(5) 0.061(2) Uani 1 1 d . . . . .
H40 H 0.819139 0.151397 0.098956 0.073 Uiso 1 1 calc R . . . .
P P 0.93498(14) 0.29422(14) 0.57012(11) 0.0366(5) Uani 1 1 d . . . . .
F1 F 1.0132(3) 0.3615(3) 0.5499(2) 0.0448(11) Uani 1 1 d . U . . .
F2 F 0.8575(4) 0.2324(4) 0.5943(3) 0.0450(12) Uani 0.842(4) 1 d . U P A 1
F2S F 0.850(2) 0.188(2) 0.5636(18) 0.048(2) Uani 0.158(4) 1 d . U P A 2
F3 F 0.9322(3) 0.3880(3) 0.6383(3) 0.0425(12) Uani 0.842(4) 1 d . U P A 1
F3S F 0.8539(18) 0.3273(18) 0.5769(16) 0.0467(16) Uani 0.158(4) 1 d . U P A 2
F4 F 0.8523(3) 0.3057(4) 0.5103(3) 0.0498(13) Uani 0.842(4) 1 d . U P A 1
F4S F 0.8733(19) 0.2356(19) 0.4692(16) 0.0509(19) Uani 0.158(4) 1 d . U P A 2
F5 F 0.9406(4) 0.2066(4) 0.5055(3) 0.0540(13) Uani 0.842(4) 1 d . U P A 1
F5S F 0.990(2) 0.2097(19) 0.5295(17) 0.044(2) Uani 0.158(4) 1 d . U P A 2
F6 F 1.0201(4) 0.2906(4) 0.6337(3) 0.0417(12) Uani 0.842(4) 1 d . U P A 1
F6S F 0.985(2) 0.300(2) 0.6489(18) 0.0449(17) Uani 0.158(4) 1 d . U P A 2
P' P 0.60510(15) 0.20786(15) 0.16791(11) 0.0473(6) Uani 1 1 d . . . . .
F1' F 0.6691(4) 0.1917(4) 0.1079(3) 0.0845(16) Uani 1 1 d . U . . .
F2' F 0.5454(4) 0.2215(4) 0.2278(3) 0.0887(18) Uani 1 1 d . . . . .
F3' F 0.5909(6) 0.2850(5) 0.1440(5) 0.065(2) Uani 0.686(9) 1 d . U P B 1
F3T F 0.5254(12) 0.2359(12) 0.1051(10) 0.064(5) Uani 0.314(9) 1 d . U P B 2
F4' F 0.5129(7) 0.1332(8) 0.1036(7) 0.061(3) Uani 0.686(9) 1 d . . P B 1
F4T F 0.556(2) 0.1126(18) 0.1117(19) 0.106(11) Uani 0.314(9) 1 d . . P B 2
F5' F 0.6283(5) 0.1187(5) 0.1875(4) 0.054(2) Uani 0.686(9) 1 d . . P B 1
F5T F 0.6633(13) 0.1943(14) 0.2281(10) 0.067(5) Uani 0.314(9) 1 d . U P B 2
F6' F 0.7081(5) 0.2696(5) 0.2319(4) 0.067(3) Uani 0.686(9) 1 d . . P B 1
F6T F 0.6385(13) 0.3261(13) 0.2191(11) 0.084(6) Uani 0.314(9) 1 d . U P B 2
C35 C 0.8981(9) 0.7982(10) 1.0488(7) 0.120(5) Uani 1 1 d . . . . .
H35A H 0.951240 0.788062 1.026771 0.180 Uiso 1 1 calc GR . . . .
H35B H 0.864762 0.741593 1.054756 0.180 Uiso 1 1 calc GR . . . .
H35C H 0.924100 0.850922 1.100309 0.180 Uiso 1 1 calc GR . . . .
C36 C 0.8302(9) 0.8190(8) 0.9964(8) 0.099(4) Uani 1 1 d . . . . .
H36A H 0.863368 0.879205 0.994653 0.119 Uiso 1 1 calc R . . . .
H36B H 0.776171 0.827407 1.018738 0.119 Uiso 1 1 calc R . . . .
C37 C 0.7889(8) 0.7457(7) 0.9137(6) 0.084(3) Uani 1 1 d . . . . .
H37A H 0.844128 0.737505 0.892972 0.100 Uiso 1 1 calc R . . . .
H37B H 0.757361 0.685925 0.916953 0.100 Uiso 1 1 calc R . . . .
C38 C 0.7215(11) 0.7571(10) 0.8563(9) 0.134(5) Uani 1 1 d . U . . .
H38A H 0.750836 0.818311 0.854550 0.161 Uiso 1 1 calc R . . . .
H38B H 0.663658 0.760518 0.874521 0.161 Uiso 1 1 calc R . . . .
C39 C 0.6861(8) 0.6800(8) 0.7695(7) 0.101(4) Uani 1 1 d . U . . .
H39A H 0.630903 0.688910 0.738745 0.151 Uiso 1 1 calc GR . . . .
H39B H 0.666585 0.617690 0.770419 0.151 Uiso 1 1 calc GR . . . .
H39C H 0.738996 0.685708 0.745424 0.151 Uiso 1 1 calc GR . . . .
C35' C 0.7577(7) 0.1358(7) 0.7034(5) 0.072(3) Uani 1 1 d . . . . .
H35D H 0.798658 0.095623 0.693938 0.108 Uiso 1 1 calc GR . . . .
H35E H 0.754345 0.164678 0.665122 0.108 Uiso 1 1 calc GR . . . .
H35F H 0.692504 0.098115 0.697711 0.108 Uiso 1 1 calc GR . . . .
C36' C 0.7992(7) 0.2093(7) 0.7831(6) 0.075(3) Uani 1 1 d . . . . .
H36C H 0.756118 0.248185 0.792487 0.090 Uiso 1 1 calc R . . . .
H36D H 0.800765 0.179382 0.821175 0.090 Uiso 1 1 calc R . . . .
C37' C 0.8967(7) 0.2704(8) 0.7981(6) 0.083(3) Uani 1 1 d . . . . .
H37C H 0.894004 0.300896 0.760438 0.099 Uiso 1 1 calc R . . . .
H37D H 0.938478 0.230536 0.786381 0.099 Uiso 1 1 calc R . . . .
C38' C 0.9452(7) 0.3461(7) 0.8799(7) 0.088(3) Uani 1 1 d . . . . .
H38C H 0.953074 0.314488 0.916488 0.106 Uiso 1 1 calc R . . . .
H38D H 0.899506 0.380889 0.893344 0.106 Uiso 1 1 calc R . . . .
C39' C 1.0424(8) 0.4179(11) 0.8979(9) 0.155(7) Uani 1 1 d . . . . .
H39D H 1.053330 0.472191 0.946346 0.232 Uiso 1 1 calc GR . . . .
H39E H 1.042775 0.437981 0.854361 0.232 Uiso 1 1 calc GR . . . .
H39F H 1.093830 0.389957 0.904630 0.232 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
Cu N1 2.144(5) . ?
Cu N2 1.989(5) . ?
Cu N3 2.120(5) . ?
Cu N4 1.971(5) . ?
O1 C11 1.326(8) . ?
O1 C12 1.444(8) . ?
O2 C11 1.198(7) . ?
O3 C28 1.303(8) . ?
O3 C29 1.447(7) . ?
O4 C28 1.225(8) . ?
N1 C1 1.380(7) . ?
N1 C5 1.336(8) . ?
N2 C13 1.352(7) . ?
N2 C17 1.336(7) . ?
N3 C18 1.379(8) . ?
N3 C22 1.322(7) . ?
N4 C30 1.334(7) . ?
N4 C34 1.359(8) . ?
C1 C2 1.433(8) . ?
C1 C6 1.416(9) . ?
C2 C3 1.420(9) . ?
C2 C9 1.414(9) . ?
C3 C4 1.377(8) . ?
C3 C11 1.506(9) . ?
C4 C5 1.406(8) . ?
C5 C13 1.475(8) . ?
C6 C7 1.375(8) . ?
C6 C10 1.510(8) . ?
C7 C8 1.404(9) . ?
C8 C9 1.361(9) . ?
C13 C14 1.376(9) . ?
C14 C15 1.386(8) . ?
C15 C16 1.373(9) . ?
C16 C17 1.371(9) . ?
C18 C19 1.434(8) . ?
C18 C23 1.438(8) . ?
C19 C20 1.425(8) . ?
C19 C26 1.412(8) . ?
C20 C21 1.361(8) . ?
C20 C28 1.500(8) . ?
C21 C22 1.405(8) . ?
C22 C30 1.483(9) . ?
C23 C24 1.359(9) . ?
C23 C27 1.517(8) . ?
C24 C25 1.414(9) . ?
C25 C26 1.363(9) . ?
C30 C31 1.384(8) . ?
C31 C32 1.371(9) . ?
C32 C33 1.383(9) . ?
C33 C34 1.370(9) . ?
Cu' N1' 2.166(5) . ?
Cu' N2' 1.985(5) . ?
Cu' N3' 2.126(5) . ?
Cu' N4' 1.994(5) . ?
O1' C11' 1.335(8) . ?
O1' C12' 1.463(7) . ?
O2' C11' 1.191(7) . ?
O3' C28' 1.332(7) . ?
O3' C29' 1.444(8) . ?
O4' C28' 1.208(7) . ?
N1' C1' 1.368(8) . ?
N1' C5' 1.324(8) . ?
N2' C13' 1.345(8) . ?
N2' C17' 1.340(8) . ?
N3' C18' 1.363(8) . ?
N3' C22' 1.349(8) . ?
N4' C30' 1.341(8) . ?
N4' C34' 1.349(8) . ?
C1' C2' 1.404(9) . ?
C1' C6' 1.430(9) . ?
C2' C3' 1.426(9) . ?
C2' C9' 1.423(9) . ?
C3' C4' 1.357(8) . ?
C3' C11' 1.496(8) . ?
C4' C5' 1.409(8) . ?
C5' C13' 1.472(8) . ?
C6' C7' 1.357(9) . ?
C6' C10' 1.506(9) . ?
C7' C8' 1.407(9) . ?
C8' C9' 1.365(9) . ?
C13' C14' 1.385(9) . ?
C14' C15' 1.383(9) . ?
C15' C16' 1.377(9) . ?
C16' C17' 1.377(9) . ?
C18' C19' 1.425(9) . ?
C18' C23' 1.422(8) . ?
C19' C20' 1.431(8) . ?
C19' C26' 1.420(9) . ?
C20' C21' 1.363(9) . ?
C20' C28' 1.492(9) . ?
C21' C22' 1.390(8) . ?
C22' C30' 1.482(8) . ?
C23' C24' 1.387(9) . ?
C23' C27' 1.476(9) . ?
C24' C25' 1.386(9) . ?
C25' C26' 1.375(9) . ?
C30' C31' 1.376(9) . ?
C31' C32' 1.388(9) . ?
C32' C33' 1.364(10) . ?
C33' C34' 1.373(9) . ?
Cl1 C40 1.681(8) . ?
Cl2 C40 1.764(9) . ?
Cl3 C40 1.759(9) . ?
P F1 1.588(4) . ?
P F2 1.577(5) . ?
P F2S 1.81(3) . ?
P F3 1.630(5) . ?
P F3S 1.43(3) . ?
P F4 1.595(5) . ?
P F4S 1.76(3) . ?
P F5 1.550(6) . ?
P F5S 1.77(3) . ?
P F6 1.597(5) . ?
P F6S 1.49(3) . ?
P' F1' 1.606(6) . ?
P' F2' 1.555(5) . ?
P' F3' 1.495(7) . ?
P' F3T 1.758(17) . ?
P' F4' 1.553(10) . ?
P' F4T 1.44(3) . ?
P' F5' 1.683(7) . ?
P' F5T 1.405(17) . ?
P' F6' 1.604(6) . ?
P' F6T 1.706(18) . ?
C35 C36 1.453(16) . ?
C36 C37 1.504(14) . ?
C37 C38 1.422(16) . ?
C38 C39 1.580(15) . ?
C35' C36' 1.466(12) . ?
C36' C37' 1.461(12) . ?
C37' C38' 1.513(14) . ?
C38' C39' 1.517(14) . ?

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
N2 Cu N1 81.7(2) . . ?
N2 Cu N3 109.9(2) . . ?
N3 Cu N1 157.9(2) . . ?
N4 Cu N1 105.62(19) . . ?
N4 Cu N2 132.7(2) . . ?
N4 Cu N3 80.8(2) . . ?
C11 O1 C12 114.8(5) . . ?
C28 O3 C29 116.8(5) . . ?
C1 N1 Cu 129.2(4) . . ?
C5 N1 Cu 104.6(4) . . ?
C5 N1 C1 118.6(5) . . ?
C13 N2 Cu 112.5(4) . . ?
C17 N2 Cu 128.7(4) . . ?
C17 N2 C13 118.8(5) . . ?
C18 N3 Cu 125.6(4) . . ?
C22 N3 Cu 108.1(4) . . ?
C22 N3 C18 117.6(5) . . ?
C30 N4 Cu 114.6(4) . . ?
C30 N4 C34 117.9(5) . . ?
C34 N4 Cu 127.5(4) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 C6 118.2(6) . . ?
C6 C1 C2 120.1(6) . . ?
C3 C2 C1 117.6(6) . . ?
C9 C2 C1 118.7(6) . . ?
C9 C2 C3 123.7(6) . . ?
C2 C3 C11 123.0(6) . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 C11 117.6(6) . . ?
C3 C4 C5 119.7(6) . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 C13 117.0(5) . . ?
C4 C5 C13 120.2(6) . . ?
C1 C6 C10 122.1(6) . . ?
C7 C6 C1 118.6(6) . . ?
C7 C6 C10 119.3(6) . . ?
C6 C7 C8 121.6(6) . . ?
C9 C8 C7 120.9(6) . . ?
C8 C9 C2 120.1(6) . . ?
O1 C11 C3 110.5(5) . . ?
O2 C11 O1 124.4(6) . . ?
O2 C11 C3 125.1(7) . . ?
N2 C13 C5 115.6(5) . . ?
N2 C13 C14 121.4(5) . . ?
C14 C13 C5 123.0(6) . . ?
C13 C14 C15 119.4(6) . . ?
C16 C15 C14 118.5(6) . . ?
C17 C16 C15 119.6(6) . . ?
N2 C17 C16 122.2(6) . . ?
N3 C18 C19 122.2(5) . . ?
N3 C18 C23 118.7(5) . . ?
C19 C18 C23 119.1(6) . . ?
C20 C19 C18 117.2(5) . . ?
C26 C19 C18 119.2(6) . . ?
C26 C19 C20 123.5(6) . . ?
C19 C20 C28 122.4(6) . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 C28 118.3(6) . . ?
C20 C21 C22 119.9(6) . . ?
N3 C22 C21 123.9(6) . . ?
N3 C22 C30 115.3(5) . . ?
C21 C22 C30 120.8(5) . . ?
C18 C23 C27 120.5(6) . . ?
C24 C23 C18 118.6(6) . . ?
C24 C23 C27 120.8(6) . . ?
C23 C24 C25 122.0(6) . . ?
C26 C25 C24 120.6(6) . . ?
C25 C26 C19 120.1(6) . . ?
O3 C28 C20 111.4(6) . . ?
O4 C28 O3 123.6(6) . . ?
O4 C28 C20 124.9(6) . . ?
N4 C30 C22 115.2(5) . . ?
N4 C30 C31 122.1(6) . . ?
C31 C30 C22 122.7(6) . . ?
C32 C31 C30 119.2(6) . . ?
C31 C32 C33 119.7(6) . . ?
C34 C33 C32 117.9(6) . . ?
N4 C34 C33 123.1(6) . . ?
N2' Cu' N1' 80.2(2) . . ?
N2' Cu' N3' 117.2(2) . . ?
N2' Cu' N4' 131.4(2) . . ?
N3' Cu' N1' 154.6(2) . . ?
N4' Cu' N1' 101.0(2) . . ?
N4' Cu' N3' 81.6(2) . . ?
C11' O1' C12' 116.0(5) . . ?
C28' O3' C29' 115.8(5) . . ?
C1' N1' Cu' 126.5(4) . . ?
C5' N1' Cu' 104.9(4) . . ?
C5' N1' C1' 118.2(5) . . ?
C13' N2' Cu' 113.9(4) . . ?
C17' N2' Cu' 126.5(4) . . ?
C17' N2' C13' 119.5(6) . . ?
C18' N3' Cu' 127.6(4) . . ?
C22' N3' Cu' 107.3(4) . . ?
C22' N3' C18' 119.2(5) . . ?
C30' N4' Cu' 114.5(4) . . ?
C30' N4' C34' 118.6(6) . . ?
C34' N4' Cu' 126.9(4) . . ?
N1' C1' C2' 122.5(6) . . ?
N1' C1' C6' 118.0(6) . . ?
C2' C1' C6' 119.5(6) . . ?
C1' C2' C3' 117.2(6) . . ?
C1' C2' C9' 119.4(6) . . ?
C9' C2' C3' 123.4(6) . . ?
C2' C3' C11' 120.2(6) . . ?
C4' C3' C2' 119.5(6) . . ?
C4' C3' C11' 120.2(6) . . ?
C3' C4' C5' 119.4(6) . . ?
N1' C5' C4' 122.8(6) . . ?
N1' C5' C13' 115.9(5) . . ?
C4' C5' C13' 121.2(6) . . ?
C1' C6' C10' 120.1(6) . . ?
C7' C6' C1' 119.3(6) . . ?
C7' C6' C10' 120.5(7) . . ?
C6' C7' C8' 121.1(7) . . ?
C9' C8' C7' 120.9(7) . . ?
C8' C9' C2' 119.5(6) . . ?
O1' C11' C3' 110.1(5) . . ?
O2' C11' O1' 124.7(6) . . ?
O2' C11' C3' 125.2(6) . . ?
N2' C13' C5' 115.1(6) . . ?
N2' C13' C14' 121.3(6) . . ?
C14' C13' C5' 123.5(6) . . ?
C15' C14' C13' 119.4(6) . . ?
C16' C15' C14' 118.3(7) . . ?
C15' C16' C17' 120.1(6) . . ?
N2' C17' C16' 121.3(6) . . ?
N3' C18' C19' 121.5(5) . . ?
N3' C18' C23' 118.3(6) . . ?
C23' C18' C19' 120.2(6) . . ?
C18' C19' C20' 117.4(6) . . ?
C26' C19' C18' 119.0(6) . . ?
C26' C19' C20' 123.6(6) . . ?
C19' C20' C28' 122.5(6) . . ?
C21' C20' C19' 119.0(6) . . ?
C21' C20' C28' 118.5(6) . . ?
C20' C21' C22' 120.7(6) . . ?
N3' C22' C21' 122.0(6) . . ?
N3' C22' C30' 117.4(5) . . ?
C21' C22' C30' 120.6(6) . . ?
C18' C23' C27' 122.6(6) . . ?
C24' C23' C18' 117.4(6) . . ?
C24' C23' C27' 119.9(6) . . ?
C25' C24' C23' 123.0(6) . . ?
C26' C25' C24' 120.0(6) . . ?
C25' C26' C19' 119.9(6) . . ?
O3' C28' C20' 110.8(6) . . ?
O4' C28' O3' 122.4(6) . . ?
O4' C28' C20' 126.8(6) . . ?
N4' C30' C22' 115.1(5) . . ?
N4' C30' C31' 121.9(6) . . ?
C31' C30' C22' 123.0(6) . . ?
C30' C31' C32' 119.1(6) . . ?
C33' C32' C31' 118.8(7) . . ?
C32' C33' C34' 119.8(7) . . ?
N4' C34' C33' 121.8(6) . . ?
Cl1 C40 Cl2 111.3(5) . . ?
Cl1 C40 Cl3 112.4(5) . . ?
Cl3 C40 Cl2 108.9(4) . . ?
F1 P F2S 160.3(10) . . ?
F1 P F3 87.3(2) . . ?
F1 P F4 88.7(3) . . ?
F1 P F4S 88.7(9) . . ?
F1 P F5S 84.4(9) . . ?
F1 P F6 89.3(3) . . ?
F2 P F1 176.7(3) . . ?
F2 P F3 89.5(3) . . ?
F2 P F4 91.4(3) . . ?
F2 P F6 90.3(3) . . ?
F3S P F1 110.9(11) . . ?
F3S P F2S 81.5(14) . . ?
F3S P F4S 85.8(14) . . ?
F3S P F5S 153.6(14) . . ?
F3S P F6S 108.2(16) . . ?
F4 P F3 88.2(3) . . ?
F4 P F6 175.9(3) . . ?
F4S P F2S 76.6(13) . . ?
F4S P F5S 72.7(13) . . ?
F5 P F1 91.2(3) . . ?
F5 P F2 92.0(3) . . ?
F5 P F3 178.3(3) . . ?
F5 P F4 92.5(3) . . ?
F5 P F6 91.2(3) . . ?
F5S P F2S 78.7(13) . . ?
F6 P F3 88.2(3) . . ?
F6S P F1 105.0(12) . . ?
F6S P F2S 84.4(16) . . ?
F6S P F4S 154.5(16) . . ?
F6S P F5S 87.1(15) . . ?
F1' P' F3T 90.7(5) . . ?
F1' P' F5' 87.8(3) . . ?
F1' P' F6T 106.2(6) . . ?
F2' P' F1' 177.6(3) . . ?
F2' P' F3T 91.6(6) . . ?
F2' P' F5' 90.0(3) . . ?
F2' P' F6' 95.5(3) . . ?
F2' P' F6T 74.8(7) . . ?
F3' P' F1' 85.8(4) . . ?
F3' P' F2' 96.4(4) . . ?
F3' P' F4' 93.6(5) . . ?
F3' P' F5' 173.6(4) . . ?
F3' P' F6' 95.1(5) . . ?
F4' P' F1' 91.7(5) . . ?
F4' P' F2' 89.1(5) . . ?
F4' P' F5' 86.4(5) . . ?
F4' P' F6' 169.7(5) . . ?
F4T P' F1' 75.9(13) . . ?
F4T P' F2' 103.7(13) . . ?
F4T P' F3T 84.5(13) . . ?
F4T P' F6T 164.4(14) . . ?
F5T P' F1' 98.0(7) . . ?
F5T P' F2' 79.7(7) . . ?
F5T P' F3T 170.4(9) . . ?
F5T P' F4T 101.4(15) . . ?
F5T P' F6T 93.7(10) . . ?
F6' P' F1' 83.4(3) . . ?
F6' P' F5' 84.3(4) . . ?
F6T P' F3T 80.0(8) . . ?
C35 C36 C37 114.9(11) . . ?
C38 C37 C36 120.8(11) . . ?
C37 C38 C39 117.8(12) . . ?
C37' C36' C35' 114.2(9) . . ?
C36' C37' C38' 117.1(8) . . ?
C37' C38' C39' 120.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
