# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1564905'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.25 H29.50 Cu F6 N4 O0.25 P'
_chemical_formula_weight         757.67

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2112(8)
_cell_length_b                   15.8165(8)
_cell_length_c                   16.8488(9)
_cell_angle_alpha                108.740(10)
_cell_angle_beta                 100.180(10)
_cell_angle_gamma                98.380(10)
_cell_volume                     3445.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7503
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.21

_exptl_crystal_description       pseudoprism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   0.863
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35745
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.314
_diffrn_reflns_theta_max         30.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19938
_reflns_number_gt                10520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1558P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19938
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.008

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
C1 C 0.0755(3) -0.3384(2) -0.0189(2) 0.0577(8) Uani 1 1 d . . . . .
H1 H 0.018035 -0.337783 -0.054856 0.069 Uiso 1 1 calc R U . . .
C2 C 0.0681(3) -0.3749(3) 0.0454(3) 0.0693(10) Uani 1 1 d . . . . .
H2 H 0.007019 -0.398318 0.051694 0.083 Uiso 1 1 calc R U . . .
C3 C 0.1511(3) -0.3756(3) 0.0986(3) 0.0726(11) Uani 1 1 d . . . . .
H3 H 0.147354 -0.398825 0.142395 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2417(3) -0.3416(3) 0.0878(2) 0.0635(9) Uani 1 1 d . . . . .
C5 C 0.2432(2) -0.3062(2) 0.0216(2) 0.0491(7) Uani 1 1 d . . . . .
C6 C 0.3358(2) -0.2700(2) 0.0080(2) 0.0536(7) Uani 1 1 d . . . . .
C7 C 0.4228(3) -0.2722(3) 0.0590(3) 0.0708(10) Uani 1 1 d . . . . .
C8 C 0.4193(4) -0.3072(4) 0.1276(3) 0.0869(13) Uani 1 1 d . . . . .
H8 H 0.477245 -0.307237 0.163233 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3309(4) -0.3406(3) 0.1409(3) 0.0799(12) Uani 1 1 d . . . . .
H9 H 0.329858 -0.362959 0.185569 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5096(3) -0.2407(4) 0.0390(4) 0.0965(16) Uani 1 1 d . . . . .
H10 H 0.569745 -0.242631 0.070009 0.116 Uiso 1 1 calc R U . . .
C11 C 0.5052(3) -0.2073(4) -0.0263(3) 0.0900(14) Uani 1 1 d . . . . .
H11 H 0.563026 -0.184819 -0.038465 0.108 Uiso 1 1 calc R U . . .
C12 C 0.4153(3) -0.2061(3) -0.0756(3) 0.0631(9) Uani 1 1 d . . . . .
C13 C 0.4077(2) -0.1701(3) -0.1464(3) 0.0629(9) Uani 1 1 d . . . . .
C14 C 0.4091(3) -0.0783(3) -0.1297(3) 0.0788(12) Uani 1 1 d . . . . .
H14 H 0.415593 -0.038895 -0.073552 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4007(4) -0.0455(4) -0.1971(5) 0.0954(16) Uani 1 1 d . . . . .
H15 H 0.402347 0.016413 -0.185317 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3905(4) -0.0997(5) -0.2773(4) 0.1013(18) Uani 1 1 d . . . . .
H16 H 0.383458 -0.076273 -0.321544 0.122 Uiso 1 1 calc R U . . .
C17 C 0.3903(4) -0.1927(4) -0.2962(3) 0.0932(14) Uani 1 1 d . . . . .
H17 H 0.384609 -0.230745 -0.352703 0.112 Uiso 1 1 calc R U . . .
C18 C 0.3987(3) -0.2283(3) -0.2299(3) 0.0767(11) Uani 1 1 d . . . . .
C19 C 0.3983(5) -0.3277(4) -0.2509(4) 0.1059(18) Uani 1 1 d . . . . .
H19A H 0.457819 -0.334324 -0.218624 0.127 Uiso 1 1 calc R U . . .
H19B H 0.393658 -0.356029 -0.311509 0.127 Uiso 1 1 calc R U . . .
H19C H 0.343275 -0.356513 -0.236007 0.127 Uiso 1 1 calc R U . . .
C20 C 0.1358(3) -0.3288(3) -0.3060(2) 0.0665(9) Uani 1 1 d . . . . .
H20 H 0.136256 -0.385151 -0.299978 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1208(4) -0.3246(4) -0.3897(3) 0.0864(14) Uani 1 1 d . . . . .
H21 H 0.112246 -0.377643 -0.437356 0.104 Uiso 1 1 calc R U . . .
C22 C 0.1189(4) -0.2463(4) -0.4007(3) 0.0838(13) Uani 1 1 d . . . . .
H22 H 0.109836 -0.243708 -0.455806 0.101 Uiso 1 1 calc R U . . .
C23 C 0.1305(3) -0.1669(3) -0.3294(3) 0.0665(10) Uani 1 1 d . . . . .
C24 C 0.1464(2) -0.1749(2) -0.2473(2) 0.0511(7) Uani 1 1 d . . . . .
C25 C 0.1614(2) -0.0955(2) -0.1717(2) 0.0531(7) Uani 1 1 d . . . . .
C26 C 0.1631(3) -0.0090(3) -0.1794(3) 0.0693(10) Uani 1 1 d . . . . .
C27 C 0.1458(4) -0.0037(4) -0.2633(4) 0.0882(14) Uani 1 1 d . . . . .
H27 H 0.144810 0.052688 -0.269110 0.106 Uiso 1 1 calc R U . . .
C28 C 0.1310(4) -0.0771(4) -0.3330(4) 0.0877(14) Uani 1 1 d . . . . .
H28 H 0.120541 -0.070656 -0.386604 0.105 Uiso 1 1 calc R U . . .
C29 C 0.1853(4) 0.0651(3) -0.1030(3) 0.0839(13) Uani 1 1 d . . . . .
H29 H 0.189145 0.123688 -0.104692 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2016(4) 0.0539(3) -0.0258(3) 0.0842(13) Uani 1 1 d . . . . .
H30 H 0.216860 0.104677 0.024868 0.101 Uiso 1 1 calc R U . . .
C31 C 0.1955(3) -0.0345(2) -0.0216(2) 0.0659(9) Uani 1 1 d . . . . .
C32 C 0.2165(4) -0.0518(3) 0.0604(3) 0.0795(12) Uani 1 1 d . . . . .
C33 C 0.3140(4) -0.0233(4) 0.1126(3) 0.0999(15) Uani 1 1 d . . . . .
H33 H 0.362625 0.011502 0.098724 0.120 Uiso 1 1 calc R U . . .
C34 C 0.3355(5) -0.0482(5) 0.1849(4) 0.128(2) Uani 1 1 d . . . . .
H34 H 0.399303 -0.033701 0.218162 0.153 Uiso 1 1 calc R U . . .
C35 C 0.2616(5) -0.0936(4) 0.2051(3) 0.1046(17) Uani 1 1 d . . . . .
H35 H 0.277494 -0.108022 0.254481 0.126 Uiso 1 1 calc R U . . .
C36 C 0.1659(5) -0.1210(4) 0.1612(3) 0.0993(16) Uani 1 1 d . . . . .
H36 H 0.118295 -0.151803 0.179473 0.119 Uiso 1 1 calc R U . . .
C37 C 0.1428(4) -0.0981(3) 0.0816(3) 0.0797(12) Uani 1 1 d . . . . .
C38 C 0.0454(4) -0.1194(3) 0.0378(3) 0.0930(14) Uani 1 1 d . . . . .
H38A H 0.024963 -0.064307 0.037131 0.112 Uiso 1 1 calc R U . . .
H38B H 0.005895 -0.148680 0.066261 0.112 Uiso 1 1 calc R U . . .
H38C H 0.037696 -0.159884 -0.020393 0.112 Uiso 1 1 calc R U . . .
C39 C 0.0697(3) 0.4275(2) 0.6984(2) 0.0584(8) Uani 1 1 d . . . . .
H39 H 0.011024 0.411999 0.657092 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0674(3) 0.4570(3) 0.7851(2) 0.0670(10) Uani 1 1 d . . . . .
H40 H 0.008234 0.460993 0.800841 0.080 Uiso 1 1 calc R U . . .
C41 C 0.1517(3) 0.4800(2) 0.8464(2) 0.0640(10) Uani 1 1 d . . . . .
H41 H 0.150448 0.499856 0.904445 0.077 Uiso 1 1 calc R U . . .
C42 C 0.2404(3) 0.4739(2) 0.8229(2) 0.0529(8) Uani 1 1 d . . . . .
C43 C 0.2369(2) 0.44308(19) 0.73382(18) 0.0448(6) Uani 1 1 d . . . . .
C44 C 0.3254(2) 0.4329(2) 0.70533(19) 0.0461(7) Uani 1 1 d . . . . .
C45 C 0.4153(3) 0.4550(2) 0.7664(2) 0.0570(8) Uani 1 1 d . . . . .
C46 C 0.4158(3) 0.4878(3) 0.8569(2) 0.0691(10) Uani 1 1 d . . . . .
H46 H 0.474782 0.503675 0.897837 0.083 Uiso 1 1 calc R U . . .
C47 C 0.3326(3) 0.4957(3) 0.8827(2) 0.0684(10) Uani 1 1 d . . . . .
H47 H 0.335106 0.516069 0.941508 0.082 Uiso 1 1 calc R U . . .
C48 C 0.4981(3) 0.4421(3) 0.7343(3) 0.0687(10) Uani 1 1 d . . . . .
H48 H 0.559262 0.457224 0.772118 0.082 Uiso 1 1 calc R U . . .
C49 C 0.4897(3) 0.4076(3) 0.6479(3) 0.0676(10) Uani 1 1 d . . . . .
H49 H 0.544377 0.395815 0.626675 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3976(2) 0.3893(2) 0.5901(2) 0.0533(7) Uani 1 1 d . . . . .
C51 C 0.3873(2) 0.3567(3) 0.4953(2) 0.0620(9) Uani 1 1 d . . . . .
C52 C 0.3962(3) 0.2686(4) 0.4521(3) 0.0869(13) Uani 1 1 d . . . . .
H52 H 0.409241 0.230131 0.482471 0.104 Uiso 1 1 calc R U . . .
C53 C 0.3858(4) 0.2381(5) 0.3639(4) 0.1088(19) Uani 1 1 d . . . . .
H53 H 0.393047 0.179435 0.334822 0.131 Uiso 1 1 calc R U . . .
C54 C 0.3646(4) 0.2951(5) 0.3190(3) 0.1050(19) Uani 1 1 d . . . . .
H54 H 0.355836 0.273803 0.259309 0.126 Uiso 1 1 calc R U . . .
C55 C 0.3564(3) 0.3821(5) 0.3609(3) 0.0892(15) Uani 1 1 d . . . . .
H55 H 0.342772 0.419601 0.329692 0.107 Uiso 1 1 calc R U . . .
C56 C 0.3683(3) 0.4151(3) 0.4497(3) 0.0693(11) Uani 1 1 d . . . . .
C57 C 0.3635(3) 0.5110(4) 0.4947(3) 0.0822(12) Uani 1 1 d . . . . .
H57A H 0.349882 0.540081 0.453221 0.099 Uiso 1 1 calc R U . . .
H57B H 0.425141 0.543166 0.534801 0.099 Uiso 1 1 calc R U . . .
H57C H 0.312538 0.512100 0.525310 0.099 Uiso 1 1 calc R U . . .
C58 C 0.1276(3) 0.4317(3) 0.4036(2) 0.0621(9) Uani 1 1 d . . . . .
H58 H 0.133780 0.489692 0.443744 0.075 Uiso 1 1 calc R U . . .
C59 C 0.1146(3) 0.4213(3) 0.3168(3) 0.0741(11) Uani 1 1 d . . . . .
H59 H 0.112296 0.471596 0.299953 0.089 Uiso 1 1 calc R U . . .
C60 C 0.1052(3) 0.3374(3) 0.2571(2) 0.0711(11) Uani 1 1 d . . . . .
H60 H 0.096289 0.329756 0.198989 0.085 Uiso 1 1 calc R U . . .
C61 C 0.1090(3) 0.2637(3) 0.2828(2) 0.0620(9) Uani 1 1 d . . . . .
C62 C 0.1227(2) 0.2789(2) 0.37263(19) 0.0500(7) Uani 1 1 d . . . . .
C63 C 0.1294(2) 0.2043(2) 0.4023(2) 0.0525(7) Uani 1 1 d . . . . .
C64 C 0.1234(3) 0.1165(3) 0.3436(2) 0.0718(10) Uani 1 1 d . . . . .
C65 C 0.1099(4) 0.1034(4) 0.2540(3) 0.0941(15) Uani 1 1 d . . . . .
H65 H 0.106837 0.045672 0.214530 0.113 Uiso 1 1 calc R U . . .
C66 C 0.1015(3) 0.1742(4) 0.2254(2) 0.0808(12) Uani 1 1 d . . . . .
H66 H 0.090520 0.163137 0.166478 0.097 Uiso 1 1 calc R U . . .
C67 C 0.1318(5) 0.0485(3) 0.3771(3) 0.1012(17) Uani 1 1 d . . . . .
H67 H 0.129683 -0.010314 0.340315 0.121 Uiso 1 1 calc R U . . .
C68 C 0.1433(5) 0.0660(3) 0.4643(3) 0.0958(16) Uani 1 1 d . . . . .
H68 H 0.148522 0.019562 0.486330 0.115 Uiso 1 1 calc R U . . .
C69 C 0.1471(3) 0.1550(3) 0.5190(2) 0.0724(11) Uani 1 1 d . . . . .
C70 C 0.1504(5) 0.1820(3) 0.6143(3) 0.1032(17) Uani 1 1 d . . . . .
C71 C 0.0597(6) 0.1944(4) 0.6385(3) 0.128(2) Uani 1 1 d . . . . .
H71 H 0.001709 0.182073 0.597174 0.154 Uiso 1 1 calc R U . . .
C72 C 0.0626(8) 0.2255(5) 0.7265(5) 0.158(3) Uani 1 1 d . . . . .
H72 H 0.007420 0.235135 0.747690 0.189 Uiso 1 1 calc R U . . .
C73 C 0.1519(9) 0.2406(4) 0.7783(5) 0.160(3) Uani 1 1 d . . . . .
H73 H 0.150370 0.261704 0.836192 0.192 Uiso 1 1 calc R U . . .
C74 C 0.2435(9) 0.2331(5) 0.7684(5) 0.161(3) Uani 1 1 d . . . . .
H74 H 0.300462 0.246931 0.811257 0.193 Uiso 1 1 calc R U . . .
C75 C 0.2318(7) 0.1978(4) 0.6731(5) 0.136(2) Uani 1 1 d . . . . .
C76 C 0.3177(7) 0.1853(6) 0.6512(5) 0.145(3) Uani 1 1 d . . . . .
H76A H 0.305397 0.131487 0.600395 0.174 Uiso 1 1 calc R U . . .
H76B H 0.361387 0.177957 0.697753 0.174 Uiso 1 1 calc R U . . .
H76C H 0.347056 0.237464 0.639782 0.174 Uiso 1 1 calc R U . . .
N1 N 0.16004(19) -0.30469(17) -0.03164(17) 0.0488(6) Uani 1 1 d . . . . .
N2 N 0.33215(19) -0.23738(18) -0.05770(18) 0.0514(6) Uani 1 1 d . . . . .
N3 N 0.14931(19) -0.25569(18) -0.23600(17) 0.0509(6) Uani 1 1 d . . . . .
N4 N 0.1756(2) -0.10766(18) -0.09495(18) 0.0516(6) Uani 1 1 d . . . . .
N5 N 0.15156(19) 0.42033(17) 0.67186(16) 0.0479(6) Uani 1 1 d . . . . .
N6 N 0.31774(18) 0.40190(18) 0.61922(16) 0.0473(6) Uani 1 1 d . . . . .
N7 N 0.13151(18) 0.36254(19) 0.43142(16) 0.0490(6) Uani 1 1 d . . . . .
N8 N 0.1407(2) 0.22326(18) 0.48828(16) 0.0535(6) Uani 1 1 d . . . . .
F1 F 0.3178(6) 0.3400(6) 0.1308(4) 0.263(3) Uani 1 1 d . . . . .
F2 F 0.1767(4) 0.3820(5) -0.0024(3) 0.211(3) Uani 1 1 d . . . . .
F3 F 0.2134(6) 0.4240(3) 0.1357(4) 0.235(3) Uani 1 1 d . . . . .
F4 F 0.2799(3) 0.2882(3) -0.0091(2) 0.1416(14) Uani 1 1 d . . . . .
F5 F 0.1668(4) 0.2802(3) 0.0647(3) 0.185(2) Uani 1 1 d . . . . .
F6 F 0.3236(4) 0.4352(3) 0.0625(3) 0.189(2) Uani 1 1 d . . . . .
F7 F 0.1736(4) -0.3426(3) 0.4191(3) 0.192(2) Uani 1 1 d . . . . .
F8 F 0.3045(6) -0.2312(5) 0.3477(4) 0.247(3) Uani 1 1 d . . . . .
F9 F 0.2756(4) -0.3711(4) 0.3336(3) 0.188(2) Uani 1 1 d . . . . .
F10 F 0.2120(7) -0.2005(4) 0.4415(5) 0.269(4) Uani 1 1 d . . . . .
F11 F 0.3187(5) -0.2685(6) 0.4638(4) 0.269(4) Uani 1 1 d . . . . .
F12 F 0.1607(5) -0.3060(7) 0.3044(3) 0.270(4) Uani 1 1 d . . . . .
P1 P 0.24669(9) 0.35765(8) 0.06410(7) 0.0688(3) Uani 1 1 d . . . . .
P2 P 0.24206(11) -0.28263(12) 0.38646(9) 0.1000(4) Uani 1 1 d . . . . .
Cu1 Cu 0.18811(3) -0.24081(3) -0.11207(3) 0.05328(14) Uani 1 1 d . . . . .
Cu2 Cu 0.16979(3) 0.36440(3) 0.55237(2) 0.05445(14) Uani 1 1 d . . . . .
O100 O 0.4260(10) 0.0284(6) 0.4396(7) 0.154(5) Uani 0.5 1 d . . P . .
C100 C 0.4907(12) -0.0194(16) 0.4072(9) 0.176(9) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.323(4) . ?
C1 C2 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C9 1.412(6) . ?
C5 N1 1.360(4) . ?
C5 C6 1.444(5) . ?
C6 N2 1.360(4) . ?
C6 C7 1.387(5) . ?
C7 C10 1.400(6) . ?
C7 C8 1.438(6) . ?
C8 C9 1.374(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.361(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.336(4) . ?
C12 C13 1.473(5) . ?
C13 C18 1.382(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.317(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.496(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.320(4) . ?
C20 C21 1.413(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.313(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(5) . ?
C23 C28 1.441(6) . ?
C24 N3 1.357(4) . ?
C24 C25 1.430(5) . ?
C25 N4 1.352(4) . ?
C25 C26 1.412(5) . ?
C26 C29 1.382(6) . ?
C26 C27 1.424(6) . ?
C27 C28 1.317(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.353(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.413(5) . ?
C30 H30 0.9300 . ?
C31 N4 1.345(4) . ?
C31 C32 1.481(6) . ?
C32 C37 1.356(7) . ?
C32 C33 1.424(7) . ?
C33 C34 1.394(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.342(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.492(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N5 1.325(4) . ?
C39 C40 1.393(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.352(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.411(4) . ?
C42 C47 1.424(5) . ?
C43 N5 1.369(4) . ?
C43 C44 1.436(4) . ?
C44 N6 1.352(4) . ?
C44 C45 1.409(4) . ?
C45 C48 1.395(5) . ?
C45 C46 1.441(5) . ?
C46 C47 1.339(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.355(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.416(5) . ?
C49 H49 0.9300 . ?
C50 N6 1.329(4) . ?
C50 C51 1.485(5) . ?
C51 C52 1.386(6) . ?
C51 C56 1.405(6) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.362(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.386(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.480(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 N7 1.325(4) . ?
C58 C59 1.393(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.354(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.372(6) . ?
C60 H60 0.9300 . ?
C61 C66 1.411(6) . ?
C61 C62 1.427(4) . ?
C62 N7 1.347(4) . ?
C62 C63 1.430(5) . ?
C63 N8 1.356(4) . ?
C63 C64 1.403(5) . ?
C64 C67 1.376(6) . ?
C64 C65 1.429(6) . ?
C65 C66 1.367(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.379(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.400(6) . ?
C68 H68 0.9300 . ?
C69 N8 1.346(4) . ?
C69 C70 1.514(6) . ?
C70 C75 1.318(9) . ?
C70 C71 1.439(9) . ?
C71 C72 1.396(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.346(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.359(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.489(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.360(10) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
N1 Cu1 1.992(3) . ?
N2 Cu1 2.075(3) . ?
N3 Cu1 1.990(3) . ?
N4 Cu1 2.070(3) . ?
N5 Cu2 2.002(2) . ?
N6 Cu2 2.100(3) . ?
N7 Cu2 2.004(3) . ?
N8 Cu2 2.084(3) . ?
F1 P1 1.498(5) . ?
F2 P1 1.545(4) . ?
F3 P1 1.521(4) . ?
F4 P1 1.560(3) . ?
F5 P1 1.547(4) . ?
F6 P1 1.530(4) . ?
F7 P2 1.550(4) . ?
F8 P2 1.487(5) . ?
F9 P2 1.589(5) . ?
F10 P2 1.503(5) . ?
F11 P2 1.474(5) . ?
F12 P2 1.539(5) . ?
O100 C100 1.35(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
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C9 122.7(4) . . ?
C5 C4 C9 119.6(4) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 117.7(3) . . ?
C4 C5 C6 119.7(3) . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 C10 116.9(4) . . ?
C6 C7 C8 119.1(4) . . ?
C10 C7 C8 123.9(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.3 . . ?
C11 C10 C7 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C7 C10 H10 120.3 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.3 . . ?
N2 C12 C11 119.5(4) . . ?
N2 C12 C13 117.6(3) . . ?
C11 C12 C13 122.9(3) . . ?
C18 C13 C14 119.9(4) . . ?
C18 C13 C12 120.0(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C18 C17 118.9(4) . . ?
C13 C18 C19 121.8(4) . . ?
C17 C18 C19 119.3(5) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 122.5(4) . . ?
N3 C20 H20 118.7 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 117.4(4) . . ?
C22 C23 C28 125.0(4) . . ?
C24 C23 C28 117.5(4) . . ?
N3 C24 C23 122.7(3) . . ?
N3 C24 C25 117.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
N4 C25 C26 123.1(3) . . ?
N4 C25 C24 117.1(3) . . ?
C26 C25 C24 119.8(3) . . ?
C29 C26 C25 116.2(4) . . ?
C29 C26 C27 125.0(4) . . ?
C25 C26 C27 118.7(4) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 122.6(4) . . ?
C27 C28 H28 118.5 . . ?
C23 C28 H28 118.9 . . ?
C30 C29 C26 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C26 C29 H29 119.5 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.7 . . ?
N4 C31 C30 119.6(4) . . ?
N4 C31 C32 116.7(3) . . ?
C30 C31 C32 123.5(4) . . ?
C37 C32 C33 121.9(5) . . ?
C37 C32 C31 118.7(4) . . ?
C33 C32 C31 119.4(4) . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 118.0(6) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 127.1(6) . . ?
C34 C35 H35 116.5 . . ?
C36 C35 H35 116.5 . . ?
C35 C36 C37 115.3(6) . . ?
C35 C36 H36 122.3 . . ?
C37 C36 H36 122.3 . . ?
C32 C37 C38 124.0(5) . . ?
C32 C37 C36 118.4(5) . . ?
C38 C37 C36 117.4(5) . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.3 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 123.1(3) . . ?
N5 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 116.9(3) . . ?
C41 C42 C47 124.2(3) . . ?
C43 C42 C47 118.9(3) . . ?
N5 C43 C42 122.8(3) . . ?
N5 C43 C44 117.6(3) . . ?
C42 C43 C44 119.6(3) . . ?
N6 C44 C45 122.9(3) . . ?
N6 C44 C43 117.2(3) . . ?
C45 C44 C43 119.9(3) . . ?
C48 C45 C44 116.9(3) . . ?
C48 C45 C46 124.5(3) . . ?
C44 C45 C46 118.7(3) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C42 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
C49 C48 C45 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C45 C48 H48 119.9 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N6 C50 C49 120.9(3) . . ?
N6 C50 C51 118.0(3) . . ?
C49 C50 C51 121.2(3) . . ?
C52 C51 C56 120.2(4) . . ?
C52 C51 C50 119.9(4) . . ?
C56 C51 C50 119.9(4) . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 119.8(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 118.7(5) . . ?
C55 C56 C57 119.9(4) . . ?
C51 C56 C57 121.4(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 C59 122.9(4) . . ?
N7 C58 H58 118.6 . . ?
C59 C58 H58 118.5 . . ?
C60 C59 C58 119.6(4) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C61 119.6(3) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C66 123.5(4) . . ?
C60 C61 C62 118.1(4) . . ?
C66 C61 C62 118.4(4) . . ?
N7 C62 C61 121.8(3) . . ?
N7 C62 C63 118.4(3) . . ?
C61 C62 C63 119.8(3) . . ?
N8 C63 C64 123.0(3) . . ?
N8 C63 C62 116.7(3) . . ?
C64 C63 C62 120.3(3) . . ?
C67 C64 C63 116.9(4) . . ?
C67 C64 C65 124.4(4) . . ?
C63 C64 C65 118.6(4) . . ?
C66 C65 C64 121.1(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C61 121.7(4) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C64 C67 C68 121.2(4) . . ?
C64 C67 H67 119.4 . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C69 118.8(4) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.5 . . ?
N8 C69 C68 121.4(4) . . ?
N8 C69 C70 114.1(3) . . ?
C68 C69 C70 124.4(4) . . ?
C75 C70 C71 121.1(7) . . ?
C75 C70 C69 122.7(7) . . ?
C71 C70 C69 116.2(5) . . ?
C72 C71 C70 117.1(7) . . ?
C72 C71 H71 121.5 . . ?
C70 C71 H71 121.4 . . ?
C73 C72 C71 114.5(9) . . ?
C73 C72 H72 123.6 . . ?
C71 C72 H72 121.9 . . ?
C72 C73 C74 137.0(9) . . ?
C72 C73 H73 112.6 . . ?
C74 C73 H73 110.4 . . ?
C73 C74 C75 104.1(9) . . ?
C73 C74 H74 129.5 . . ?
C75 C74 H74 126.4 . . ?
C76 C75 C70 121.7(8) . . ?
C76 C75 C74 112.2(8) . . ?
C70 C75 C74 126.1(9) . . ?
C75 C76 H76A 107.7 . . ?
C75 C76 H76B 111.2 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cu1 130.3(2) . . ?
C5 N1 Cu1 112.2(2) . . ?
C12 N2 C6 119.6(3) . . ?
C12 N2 Cu1 130.2(2) . . ?
C6 N2 Cu1 110.1(2) . . ?
C20 N3 C24 117.1(3) . . ?
C20 N3 Cu1 130.1(3) . . ?
C24 N3 Cu1 112.4(2) . . ?
C31 N4 C25 119.4(3) . . ?
C31 N4 Cu1 129.4(2) . . ?
C25 N4 Cu1 110.1(2) . . ?
C39 N5 C43 117.4(3) . . ?
C39 N5 Cu2 129.5(2) . . ?
C43 N5 Cu2 112.5(2) . . ?
C50 N6 C44 119.1(3) . . ?
C50 N6 Cu2 130.1(2) . . ?
C44 N6 Cu2 110.2(2) . . ?
C58 N7 C62 118.0(3) . . ?
C58 N7 Cu2 129.4(2) . . ?
C62 N7 Cu2 111.8(2) . . ?
C69 N8 C63 118.7(3) . . ?
C69 N8 Cu2 130.7(2) . . ?
C63 N8 Cu2 109.7(2) . . ?
F1 P1 F3 89.5(4) . . ?
F1 P1 F6 91.5(4) . . ?
F3 P1 F6 91.2(3) . . ?
F1 P1 F2 176.6(5) . . ?
F3 P1 F2 88.8(4) . . ?
F6 P1 F2 85.5(4) . . ?
F1 P1 F5 89.8(4) . . ?
F3 P1 F5 88.3(3) . . ?
F6 P1 F5 178.6(4) . . ?
F2 P1 F5 93.2(4) . . ?
F1 P1 F4 90.2(4) . . ?
F3 P1 F4 179.1(3) . . ?
F6 P1 F4 89.7(3) . . ?
F2 P1 F4 91.5(3) . . ?
F5 P1 F4 90.8(2) . . ?
F11 P2 F8 96.1(5) . . ?
F11 P2 F10 86.1(5) . . ?
F8 P2 F10 95.4(4) . . ?
F11 P2 F12 175.2(5) . . ?
F8 P2 F12 86.8(4) . . ?
F10 P2 F12 97.5(5) . . ?
F11 P2 F7 87.4(4) . . ?
F8 P2 F7 175.1(3) . . ?
F10 P2 F7 88.2(3) . . ?
F12 P2 F7 89.4(4) . . ?
F11 P2 F9 90.9(4) . . ?
F8 P2 F9 87.0(3) . . ?
F10 P2 F9 176.3(3) . . ?
F12 P2 F9 85.5(4) . . ?
F7 P2 F9 89.6(3) . . ?
N3 Cu1 N1 140.46(11) . . ?
N3 Cu1 N4 82.18(11) . . ?
N1 Cu1 N4 124.39(10) . . ?
N3 Cu1 N2 119.44(11) . . ?
N1 Cu1 N2 82.74(11) . . ?
N4 Cu1 N2 107.80(11) . . ?
N5 Cu2 N7 143.38(11) . . ?
N5 Cu2 N8 122.21(11) . . ?
N7 Cu2 N8 81.90(11) . . ?
N5 Cu2 N6 81.82(10) . . ?
N7 Cu2 N6 120.50(10) . . ?
N8 Cu2 N6 105.80(11) . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1564906'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cu F6 N4 P'
_chemical_formula_weight         681.12

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7383(7)
_cell_length_b                   12.8143(10)
_cell_length_c                   14.3893(12)
_cell_angle_alpha                91.870(10)
_cell_angle_beta                 98.400(10)
_cell_angle_gamma                105.650(10)
_cell_volume                     1530.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5274
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.65

_exptl_crystal_description       pseudoprism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   0.831
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8940
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         23.681
_diffrn_reflns_theta_full        23.681
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4623
_reflns_number_gt                3794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.6551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4623
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 1.2145(4) 0.2711(3) 0.4225(2) 0.0629(9) Uani 1 1 d . . . . .
H1 H 1.216107 0.342982 0.413733 0.075 Uiso 1 1 calc R U . . .
C2 C 1.3380(4) 0.2508(3) 0.4852(2) 0.0687(10) Uani 1 1 d . . . . .
H2 H 1.418550 0.307991 0.518823 0.082 Uiso 1 1 calc R U . . .
C3 C 1.3396(4) 0.1466(3) 0.4966(2) 0.0636(9) Uani 1 1 d . . . . .
H3 H 1.423342 0.131832 0.536836 0.076 Uiso 1 1 calc R U . . .
C4 C 1.2153(4) 0.0615(3) 0.4480(2) 0.0496(8) Uani 1 1 d . . . . .
C5 C 1.2095(4) -0.0499(3) 0.4559(2) 0.0611(9) Uani 1 1 d . . . . .
H5 H 1.291050 -0.068101 0.495375 0.073 Uiso 1 1 calc R U . . .
C6 C 1.0888(5) -0.1288(3) 0.4073(2) 0.0608(9) Uani 1 1 d . . . . .
H6 H 1.089666 -0.200868 0.412195 0.073 Uiso 1 1 calc R U . . .
C7 C 0.9583(4) -0.1049(2) 0.3480(2) 0.0485(7) Uani 1 1 d . . . . .
C8 C 0.9567(3) 0.0038(2) 0.33962(18) 0.0388(6) Uani 1 1 d . . . . .
C9 C 1.0916(3) 0.0880(2) 0.38818(18) 0.0405(6) Uani 1 1 d . . . . .
C10 C 0.8271(5) -0.1839(3) 0.2989(3) 0.0624(9) Uani 1 1 d . . . . .
H10 H 0.825524 -0.256780 0.299311 0.075 Uiso 1 1 calc R U . . .
C11 C 0.7009(4) -0.1552(3) 0.2504(2) 0.0599(9) Uani 1 1 d . . . . .
H11 H 0.612930 -0.208619 0.218297 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7026(3) -0.0456(2) 0.24828(19) 0.0443(7) Uani 1 1 d . . . . .
C13 C 0.5555(4) -0.0123(3) 0.2018(2) 0.0529(8) Uani 1 1 d . . . . .
C14 C 0.4962(5) 0.0436(4) 0.2786(3) 0.0855(13) Uani 1 1 d . . . . .
H14A H 0.563777 0.116722 0.292672 0.103 Uiso 1 1 calc R U . . .
H14B H 0.500054 0.004501 0.334260 0.103 Uiso 1 1 calc R U . . .
H14C H 0.387397 0.044844 0.257247 0.103 Uiso 1 1 calc R U . . .
C15 C 0.6000(4) 0.0653(3) 0.1265(2) 0.0655(9) Uani 1 1 d . . . . .
H15A H 0.674142 0.132000 0.155324 0.079 Uiso 1 1 calc R U . . .
H15B H 0.504708 0.079965 0.094270 0.079 Uiso 1 1 calc R U . . .
H15C H 0.649452 0.033078 0.082271 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4199(5) -0.1092(3) 0.1548(3) 0.0924(14) Uani 1 1 d . . . . .
H16A H 0.329236 -0.084751 0.128700 0.111 Uiso 1 1 calc R U . . .
H16B H 0.388788 -0.160125 0.200756 0.111 Uiso 1 1 calc R U . . .
H16C H 0.456241 -0.143701 0.105518 0.111 Uiso 1 1 calc R U . . .
C17 C 0.7583(4) 0.3519(3) 0.3816(2) 0.0619(9) Uani 1 1 d . . . . .
H17 H 0.782521 0.317090 0.435285 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6777(5) 0.4303(3) 0.3885(3) 0.0722(10) Uani 1 1 d . . . . .
H18 H 0.651309 0.448691 0.445978 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6376(4) 0.4800(3) 0.3105(3) 0.0646(9) Uani 1 1 d . . . . .
H19 H 0.579906 0.530968 0.313631 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6834(3) 0.4543(2) 0.2256(2) 0.0474(7) Uani 1 1 d . . . . .
C21 C 0.6459(4) 0.5031(3) 0.1408(3) 0.0581(9) Uani 1 1 d . . . . .
H21 H 0.586887 0.553598 0.140705 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6945(4) 0.4773(3) 0.0616(3) 0.0599(9) Uani 1 1 d . . . . .
H22 H 0.665321 0.508327 0.006603 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7907(3) 0.4026(2) 0.0593(2) 0.0456(7) Uani 1 1 d . . . . .
C24 C 0.8310(3) 0.3530(2) 0.14130(18) 0.0357(6) Uani 1 1 d . . . . .
C25 C 0.7699(3) 0.3769(2) 0.22505(19) 0.0380(6) Uani 1 1 d . . . . .
C26 C 0.8514(4) 0.3784(3) -0.0202(2) 0.0567(8) Uani 1 1 d . . . . .
H26 H 0.822002 0.405678 -0.077175 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9530(4) 0.3153(3) -0.0147(2) 0.0557(8) Uani 1 1 d . . . . .
H27 H 0.994540 0.300250 -0.067904 0.067 Uiso 1 1 calc R U . . .
C28 C 0.9973(3) 0.2718(2) 0.07080(19) 0.0413(6) Uani 1 1 d . . . . .
C29 C 1.1272(4) 0.2120(2) 0.0824(2) 0.0506(7) Uani 1 1 d . . . . .
C30 C 1.1932(5) 0.2005(3) -0.0096(3) 0.0796(12) Uani 1 1 d . . . . .
H30A H 1.109067 0.193800 -0.062341 0.095 Uiso 1 1 calc R U . . .
H30B H 1.231408 0.136997 -0.010151 0.095 Uiso 1 1 calc R U . . .
H30C H 1.280253 0.263651 -0.013850 0.095 Uiso 1 1 calc R U . . .
C31 C 1.2650(4) 0.2780(3) 0.1579(3) 0.0700(10) Uani 1 1 d . . . . .
H31A H 1.334976 0.334645 0.129503 0.084 Uiso 1 1 calc R U . . .
H31B H 1.324916 0.231002 0.185869 0.084 Uiso 1 1 calc R U . . .
H31C H 1.221459 0.309500 0.205681 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0597(5) 0.0977(3) 0.1124(3) 0.0636(9) Uani 1 1 d . . . . .
H32A H 1.021335 0.102246 0.171187 0.076 Uiso 1 1 calc R U . . .
H32B H 1.142974 0.061333 0.119752 0.076 Uiso 1 1 calc R U . . .
H32C H 0.972483 0.057727 0.065142 0.076 Uiso 1 1 calc R U . . .
N1 N 1.0942(3) 0.19273(19) 0.37455(16) 0.0463(6) Uani 1 1 d . . . . .
N2 N 0.8313(3) 0.03297(17) 0.28927(15) 0.0385(5) Uani 1 1 d . . . . .
N3 N 0.8030(3) 0.32355(19) 0.30224(16) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.9303(3) 0.28711(16) 0.14624(14) 0.0355(5) Uani 1 1 d . . . . .
F1 F 1.3363(3) 0.54473(18) 0.38023(15) 0.0836(7) Uani 1 1 d . . . . .
F2 F 1.1304(3) 0.6694(2) 0.24936(15) 0.0971(8) Uani 1 1 d . . . . .
F3 F 1.3635(3) 0.6302(2) 0.24893(18) 0.0936(7) Uani 1 1 d . . . . .
F4 F 1.0978(3) 0.5833(3) 0.3792(2) 0.1177(10) Uani 1 1 d . . . . .
F5 F 1.3163(3) 0.7130(2) 0.3777(2) 0.1107(10) Uani 1 1 d . . . . .
F6 F 1.1461(4) 0.4985(2) 0.2524(2) 0.1283(11) Uani 1 1 d . . . . .
P P 1.22953(9) 0.60547(6) 0.31397(5) 0.0471(2) Uani 1 1 d . . . . .
Cu Cu 0.91743(5) 0.21267(3) 0.27998(3) 0.05340(16) 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
C1 N1 1.328(4) . ?
C1 C2 1.389(5) . ?
C2 C3 1.354(5) . ?
C3 C4 1.396(5) . ?
C4 C9 1.403(4) . ?
C4 C5 1.423(5) . ?
C5 C6 1.337(5) . ?
C6 C7 1.430(4) . ?
C7 C10 1.389(5) . ?
C7 C8 1.404(4) . ?
C8 N2 1.368(3) . ?
C8 C9 1.438(4) . ?
C9 N1 1.357(4) . ?
C10 C11 1.360(5) . ?
C11 C12 1.402(4) . ?
C12 N2 1.335(4) . ?
C12 C13 1.532(4) . ?
C13 C15 1.515(4) . ?
C13 C16 1.523(5) . ?
C13 C14 1.523(5) . ?
C17 N3 1.330(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.357(5) . ?
C19 C20 1.396(5) . ?
C20 C25 1.400(4) . ?
C20 C21 1.424(4) . ?
C21 C22 1.335(5) . ?
C22 C23 1.436(4) . ?
C23 C26 1.389(4) . ?
C23 C24 1.403(4) . ?
C24 N4 1.361(3) . ?
C24 C25 1.444(4) . ?
C25 N3 1.359(3) . ?
C26 C27 1.349(5) . ?
C27 C28 1.413(4) . ?
C28 N4 1.339(3) . ?
C28 C29 1.525(4) . ?
C29 C32 1.525(4) . ?
C29 C31 1.535(5) . ?
C29 C30 1.538(4) . ?
N1 Cu 1.981(2) . ?
N2 Cu 2.236(2) . ?
N3 Cu 1.988(2) . ?
N4 Cu 2.180(2) . ?
F1 P 1.602(2) . ?
F2 P 1.576(2) . ?
F3 P 1.577(2) . ?
F4 P 1.563(2) . ?
F5 P 1.570(2) . ?
F6 P 1.546(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
N1 C1 C2 123.1(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C9 117.9(3) . . ?
C3 C4 C5 123.1(3) . . ?
C9 C4 C5 119.0(3) . . ?
C6 C5 C4 121.0(3) . . ?
C5 C6 C7 121.4(3) . . ?
C10 C7 C8 116.7(3) . . ?
C10 C7 C6 123.6(3) . . ?
C8 C7 C6 119.7(3) . . ?
N2 C8 C7 123.1(3) . . ?
N2 C8 C9 118.6(2) . . ?
C7 C8 C9 118.3(3) . . ?
N1 C9 C4 121.7(3) . . ?
N1 C9 C8 117.9(2) . . ?
C4 C9 C8 120.4(3) . . ?
C11 C10 C7 120.2(3) . . ?
C10 C11 C12 120.5(3) . . ?
N2 C12 C11 120.9(3) . . ?
N2 C12 C13 117.9(2) . . ?
C11 C12 C13 121.2(3) . . ?
C15 C13 C16 107.3(3) . . ?
C15 C13 C14 109.7(3) . . ?
C16 C13 C14 109.3(3) . . ?
C15 C13 C12 110.7(3) . . ?
C16 C13 C12 112.4(3) . . ?
C14 C13 C12 107.4(3) . . ?
N3 C17 C18 123.4(3) . . ?
C19 C18 C17 119.2(3) . . ?
C18 C19 C20 119.7(3) . . ?
C19 C20 C25 117.7(3) . . ?
C19 C20 C21 123.0(3) . . ?
C25 C20 C21 119.4(3) . . ?
C22 C21 C20 120.9(3) . . ?
C21 C22 C23 121.5(3) . . ?
C26 C23 C24 117.1(3) . . ?
C26 C23 C22 123.3(3) . . ?
C24 C23 C22 119.6(3) . . ?
N4 C24 C23 122.9(3) . . ?
N4 C24 C25 118.7(2) . . ?
C23 C24 C25 118.3(2) . . ?
N3 C25 C20 122.4(3) . . ?
N3 C25 C24 117.4(2) . . ?
C20 C25 C24 120.2(2) . . ?
C27 C26 C23 119.9(3) . . ?
C26 C27 C28 121.0(3) . . ?
N4 C28 C27 120.0(3) . . ?
N4 C28 C29 117.8(2) . . ?
C27 C28 C29 122.1(3) . . ?
C28 C29 C32 110.5(3) . . ?
C28 C29 C31 107.5(2) . . ?
C32 C29 C31 110.3(3) . . ?
C28 C29 C30 112.1(3) . . ?
C32 C29 C30 107.5(3) . . ?
C31 C29 C30 109.0(3) . . ?
C1 N1 C9 118.3(3) . . ?
C1 N1 Cu 126.3(2) . . ?
C9 N1 Cu 115.43(18) . . ?
C12 N2 C8 118.4(2) . . ?
C12 N2 Cu 134.69(18) . . ?
C8 N2 Cu 106.20(16) . . ?
C17 N3 C25 117.5(3) . . ?
C17 N3 Cu 128.6(2) . . ?
C25 N3 Cu 113.96(18) . . ?
C28 N4 C24 118.8(2) . . ?
C28 N4 Cu 133.98(18) . . ?
C24 N4 Cu 106.75(16) . . ?
F6 P F4 92.36(18) . . ?
F6 P F5 178.88(17) . . ?
F4 P F5 87.70(18) . . ?
F6 P F2 91.34(17) . . ?
F4 P F2 89.79(15) . . ?
F5 P F2 89.78(14) . . ?
F6 P F3 88.69(17) . . ?
F4 P F3 178.90(17) . . ?
F5 P F3 91.26(17) . . ?
F2 P F3 89.88(13) . . ?
F6 P F1 90.53(16) . . ?
F4 P F1 91.46(14) . . ?
F5 P F1 88.36(13) . . ?
F2 P F1 177.71(15) . . ?
F3 P F1 88.83(12) . . ?
N1 Cu N3 121.64(10) . . ?
N1 Cu N4 129.13(9) . . ?
N3 Cu N4 81.59(9) . . ?
N1 Cu N2 80.40(9) . . ?
N3 Cu N2 128.00(9) . . ?
N4 Cu N2 122.76(8) . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1564907'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cu F6 N4 P'
_chemical_formula_weight         721.10

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9803(4)
_cell_length_b                   11.7805(5)
_cell_length_c                   13.9367(6)
_cell_angle_alpha                76.620(10)
_cell_angle_beta                 88.060(10)
_cell_angle_gamma                76.880(10)
_cell_volume                     1552.19(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      31.68

_exptl_crystal_description       pseudoprism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   0.824
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15192
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         32.379
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9967
_reflns_number_gt                6875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.2668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9967
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
C1 C 0.8914(2) -0.1041(2) 0.14983(17) 0.0614(5) Uani 1 1 d . . . . .
H1 H 0.922000 -0.158781 0.208734 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8383(3) -0.1445(3) 0.0753(2) 0.0751(7) Uani 1 1 d . . . . .
H2 H 0.834174 -0.224382 0.085005 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7936(2) -0.0668(3) -0.0103(2) 0.0767(7) Uani 1 1 d . . . . .
H3 H 0.758837 -0.093318 -0.060043 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7988(2) 0.0535(3) -0.02503(16) 0.0657(6) Uani 1 1 d . . . . .
C5 C 0.7479(3) 0.1431(4) -0.11164(18) 0.0835(8) Uani 1 1 d . . . . .
H5 H 0.712410 0.120951 -0.163579 0.100 Uiso 1 1 calc R U . . .
C6 C 0.7500(3) 0.2576(3) -0.12007(18) 0.0860(9) Uani 1 1 d . . . . .
H6 H 0.713822 0.313710 -0.176961 0.103 Uiso 1 1 calc R U . . .
C7 C 0.8069(2) 0.2962(2) -0.04327(16) 0.0682(6) Uani 1 1 d . . . . .
C8 C 0.86356(18) 0.20944(19) 0.04205(13) 0.0516(4) Uani 1 1 d . . . . .
C9 C 0.85529(18) 0.0877(2) 0.05266(13) 0.0508(4) Uani 1 1 d . . . . .
C10 C 0.8074(3) 0.4148(3) -0.04541(19) 0.0775(7) Uani 1 1 d . . . . .
H10 H 0.769349 0.475178 -0.099376 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8630(2) 0.4422(2) 0.0307(2) 0.0725(7) Uani 1 1 d . . . . .
H11 H 0.859442 0.521830 0.030418 0.087 Uiso 1 1 calc R U . . .
C12 C 0.92687(19) 0.35040(18) 0.11122(16) 0.0542(4) Uani 1 1 d . . . . .
C13 C 1.0027(2) 0.37563(18) 0.19015(17) 0.0568(5) Uani 1 1 d . . . . .
C14 C 1.1357(2) 0.31000(19) 0.21634(17) 0.0597(5) Uani 1 1 d . . . . .
H14 H 1.175979 0.249797 0.184524 0.072 Uiso 1 1 calc R U . . .
C15 C 1.2087(3) 0.3333(2) 0.2890(2) 0.0735(6) Uani 1 1 d . . . . .
H15 H 1.298390 0.290004 0.305184 0.088 Uiso 1 1 calc R U . . .
C16 C 1.1486(4) 0.4207(3) 0.3377(3) 0.0930(9) Uani 1 1 d . . . . .
H16 H 1.197355 0.436274 0.387099 0.112 Uiso 1 1 calc R U . . .
C17 C 1.0160(4) 0.4851(3) 0.3131(3) 0.1000(10) Uani 1 1 d . . . . .
H17 H 0.974945 0.543081 0.346968 0.120 Uiso 1 1 calc R U . . .
C18 C 0.9434(3) 0.4645(2) 0.2387(2) 0.0798(7) Uani 1 1 d . . . . .
H18 H 0.855049 0.510035 0.221123 0.096 Uiso 1 1 calc R U . . .
C19 C 1.2135(2) -0.0010(2) 0.36141(17) 0.0637(5) Uani 1 1 d . . . . .
H19 H 1.247715 -0.047296 0.316521 0.076 Uiso 1 1 calc R U . . .
C20 C 1.3021(3) 0.0023(3) 0.4358(2) 0.0773(7) Uani 1 1 d . . . . .
H20 H 1.393038 -0.040726 0.439722 0.093 Uiso 1 1 calc R U . . .
C21 C 1.2541(3) 0.0689(3) 0.50181(17) 0.0772(7) Uani 1 1 d . . . . .
H21 H 1.312385 0.072874 0.550981 0.093 Uiso 1 1 calc R U . . .
C22 C 1.1168(3) 0.1317(2) 0.49623(15) 0.0655(6) Uani 1 1 d . . . . .
C23 C 1.0581(4) 0.2047(3) 0.56247(18) 0.0826(8) Uani 1 1 d . . . . .
H23 H 1.112355 0.210139 0.613478 0.099 Uiso 1 1 calc R U . . .
C24 C 0.9269(4) 0.2655(3) 0.55277(19) 0.0882(9) Uani 1 1 d . . . . .
H24 H 0.891718 0.311760 0.597560 0.106 Uiso 1 1 calc R U . . .
C25 C 0.8387(3) 0.2612(2) 0.47467(17) 0.0691(6) Uani 1 1 d . . . . .
C26 C 0.8925(2) 0.18829(17) 0.40899(13) 0.0529(4) Uani 1 1 d . . . . .
C27 C 1.0337(2) 0.12336(17) 0.41949(13) 0.0514(4) Uani 1 1 d . . . . .
C28 C 0.7023(3) 0.3268(3) 0.4576(2) 0.0848(8) Uani 1 1 d . . . . .
H28 H 0.662106 0.375321 0.499601 0.110 Uiso 1 1 calc R U . . .
C29 C 0.6290(3) 0.3196(2) 0.3802(2) 0.0790(7) Uani 1 1 d . . . . .
H29 H 0.539133 0.364420 0.368318 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6884(2) 0.24430(18) 0.31751(16) 0.0581(5) Uani 1 1 d . . . . .
C31 C 0.6112(2) 0.23590(19) 0.23147(16) 0.0573(5) Uani 1 1 d . . . . .
C32 C 0.5967(2) 0.1265(2) 0.21791(17) 0.0620(5) Uani 1 1 d . . . . .
H32 H 0.632933 0.056980 0.264976 0.081 Uiso 1 1 calc R U . . .
C33 C 0.5292(2) 0.1193(3) 0.1353(2) 0.0737(6) Uani 1 1 d . . . . .
H33 H 0.518699 0.045474 0.127638 0.096 Uiso 1 1 calc R U . . .
C34 C 0.4773(2) 0.2218(3) 0.0642(2) 0.0827(8) Uani 1 1 d . . . . .
H34 H 0.434307 0.217086 0.007548 0.108 Uiso 1 1 calc R U . . .
C35 C 0.4897(3) 0.3303(3) 0.0777(2) 0.0840(8) Uani 1 1 d . . . . .
H35 H 0.454138 0.399408 0.030027 0.109 Uiso 1 1 calc R U . . .
C36 C 0.5543(2) 0.3389(2) 0.1611(2) 0.0713(6) Uani 1 1 d . . . . .
H36 H 0.559623 0.413508 0.170137 0.093 Uiso 1 1 calc R U . . .
N1 N 0.89967(16) 0.00906(15) 0.13972(11) 0.0489(3) Uani 1 1 d . . . . .
N2 N 0.92549(15) 0.23629(14) 0.11629(11) 0.0464(3) Uani 1 1 d . . . . .
N3 N 1.08334(17) 0.05865(14) 0.35172(11) 0.0506(3) Uani 1 1 d . . . . .
N4 N 0.81742(16) 0.17858(13) 0.33311(11) 0.0479(3) Uani 1 1 d . . . . .
F1 F 0.4215(4) -0.2569(6) 0.3192(3) 0.0921(17) Uani 0.536(8) 1 d . . P A 1
F2 F 0.7407(5) -0.3055(6) 0.2955(6) 0.126(3) Uani 0.536(8) 1 d . . P A 1
F3 F 0.6065(7) -0.3643(9) 0.4115(4) 0.157(3) Uani 0.536(8) 1 d . . P A 1
F4 F 0.5514(5) -0.1975(7) 0.1998(4) 0.124(2) Uani 0.536(8) 1 d . . P A 1
F5 F 0.5826(7) -0.3875(6) 0.2556(7) 0.143(3) Uani 0.536(8) 1 d . . P A 1
F6 F 0.5856(7) -0.1701(6) 0.3419(9) 0.157(4) Uani 0.536(8) 1 d . . P A 1
F1' F 0.5757(7) -0.2529(11) 0.4182(5) 0.127(3) Uani 0.464(8) 1 d . . P A 2
F2' F 0.5907(8) -0.3142(11) 0.2109(5) 0.136(3) Uani 0.464(8) 1 d . . P A 2
F3' F 0.7145(12) -0.2414(16) 0.2926(5) 0.196(6) Uani 0.464(8) 1 d . . P A 2
F4' F 0.4499(13) -0.3320(16) 0.3272(8) 0.191(5) Uani 0.464(8) 1 d . . P A 2
F5' F 0.4997(16) -0.1625(8) 0.2720(11) 0.232(7) Uani 0.464(8) 1 d . . P A 2
F6' F 0.6560(18) -0.4026(7) 0.3654(9) 0.241(7) Uani 0.464(8) 1 d . . P A 2
P P 0.58156(6) -0.28372(6) 0.30928(5) 0.06665(16) Uani 1 1 d . . . . .
Cu Cu 0.95034(2) 0.08727(2) 0.24048(2) 0.04983(9) 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
C1 N1 1.329(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.343(4) . ?
C3 C4 1.396(4) . ?
C4 C9 1.414(3) . ?
C4 C5 1.428(4) . ?
C5 C6 1.331(4) . ?
C6 C7 1.435(4) . ?
C7 C10 1.392(4) . ?
C7 C8 1.414(3) . ?
C8 N2 1.355(2) . ?
C8 C9 1.428(3) . ?
C9 N1 1.362(2) . ?
C10 C11 1.348(4) . ?
C11 C12 1.417(3) . ?
C12 N2 1.333(3) . ?
C12 C13 1.477(3) . ?
C13 C18 1.386(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.377(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.382(4) . ?
C19 N3 1.324(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.351(4) . ?
C21 C22 1.396(4) . ?
C22 C27 1.410(3) . ?
C22 C23 1.428(4) . ?
C23 C24 1.337(5) . ?
C24 C25 1.440(4) . ?
C25 C28 1.402(4) . ?
C25 C26 1.409(3) . ?
C26 N4 1.357(2) . ?
C26 C27 1.437(3) . ?
C27 N3 1.360(3) . ?
C28 C29 1.353(4) . ?
C29 C30 1.409(3) . ?
C30 N4 1.339(3) . ?
C30 C31 1.481(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.389(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.367(4) . ?
C35 C36 1.383(4) . ?
N1 Cu 1.9837(15) . ?
N2 Cu 2.1363(15) . ?
N3 Cu 1.9934(15) . ?
N4 Cu 2.1125(15) . ?
F1 P 1.564(4) . ?
F2 P 1.563(5) . ?
F3 P 1.512(5) . ?
F4 P 1.620(4) . ?
F5 P 1.572(5) . ?
F6 P 1.519(4) . ?
F1' P 1.636(5) . ?
F2' P 1.491(6) . ?
F3' P 1.513(7) . ?
F4' P 1.538(8) . ?
F5' P 1.461(6) . ?
F6' P 1.478(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 120.5(2) . . ?
C3 C4 C9 117.0(2) . . ?
C3 C4 C5 124.3(2) . . ?
C9 C4 C5 118.6(3) . . ?
C6 C5 C4 121.8(2) . . ?
C5 C6 C7 121.4(2) . . ?
C10 C7 C8 116.9(2) . . ?
C10 C7 C6 124.4(2) . . ?
C8 C7 C6 118.6(3) . . ?
N2 C8 C7 122.9(2) . . ?
N2 C8 C9 117.41(16) . . ?
C7 C8 C9 119.68(19) . . ?
N1 C9 C4 122.4(2) . . ?
N1 C9 C8 117.85(16) . . ?
C4 C9 C8 119.73(19) . . ?
C11 C10 C7 120.0(2) . . ?
C10 C11 C12 120.5(2) . . ?
N2 C12 C11 120.8(2) . . ?
N2 C12 C13 117.21(17) . . ?
C11 C12 C13 121.9(2) . . ?
C18 C13 C14 119.1(2) . . ?
C18 C13 C12 121.0(2) . . ?
C14 C13 C12 119.8(2) . . ?
C15 C14 C13 120.6(2) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 119.8(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C13 119.9(3) . . ?
N3 C19 C20 123.2(2) . . ?
C21 C20 C19 119.2(3) . . ?
C20 C21 C22 120.0(2) . . ?
C21 C22 C27 117.5(2) . . ?
C21 C22 C23 123.6(2) . . ?
C27 C22 C23 118.9(3) . . ?
C24 C23 C22 121.4(2) . . ?
C23 C24 C25 121.6(2) . . ?
C28 C25 C26 116.9(2) . . ?
C28 C25 C24 124.5(2) . . ?
C26 C25 C24 118.5(3) . . ?
N4 C26 C25 122.8(2) . . ?
N4 C26 C27 117.50(17) . . ?
C25 C26 C27 119.7(2) . . ?
N3 C27 C22 122.3(2) . . ?
N3 C27 C26 117.82(16) . . ?
C22 C27 C26 119.8(2) . . ?
C29 C28 C25 120.1(2) . . ?
C28 C29 C30 120.2(3) . . ?
N4 C30 C29 121.1(2) . . ?
N4 C30 C31 117.58(18) . . ?
C29 C30 C31 121.3(2) . . ?
C32 C31 C36 118.7(2) . . ?
C32 C31 C30 121.34(19) . . ?
C36 C31 C30 120.0(2) . . ?
C33 C32 C31 120.8(2) . . ?
C34 C33 C32 120.0(3) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 121.0(2) . . ?
C35 C36 C31 120.0(3) . . ?
C1 N1 C9 117.88(17) . . ?
C1 N1 Cu 128.68(14) . . ?
C9 N1 Cu 113.09(13) . . ?
C12 N2 C8 118.65(17) . . ?
C12 N2 Cu 130.29(13) . . ?
C8 N2 Cu 108.36(12) . . ?
C19 N3 C27 117.74(17) . . ?
C19 N3 Cu 129.30(14) . . ?
C27 N3 Cu 112.41(13) . . ?
C30 N4 C26 118.81(17) . . ?
C30 N4 Cu 130.67(14) . . ?
C26 N4 Cu 108.84(13) . . ?
F5' P F6' 169.2(7) . . ?
F5' P F2' 94.0(5) . . ?
F6' P F2' 96.4(6) . . ?
F5' P F3' 91.7(9) . . ?
F6' P F3' 90.9(8) . . ?
F2' P F3' 91.0(5) . . ?
F3 P F6 95.0(5) . . ?
F5' P F4' 90.5(8) . . ?
F6' P F4' 86.9(8) . . ?
F2' P F4' 88.5(5) . . ?
F3' P F4' 177.7(8) . . ?
F3 P F2 89.0(4) . . ?
F6 P F2 88.7(3) . . ?
F3 P F1 93.4(3) . . ?
F6 P F1 90.2(4) . . ?
F2 P F1 177.5(4) . . ?
F3 P F5 95.3(5) . . ?
F6 P F5 169.2(5) . . ?
F2 P F5 87.9(3) . . ?
F1 P F5 92.7(3) . . ?
F3 P F4 178.8(3) . . ?
F6 P F4 85.4(5) . . ?
F2 P F4 92.2(3) . . ?
F1 P F4 85.4(2) . . ?
F5 P F4 84.5(4) . . ?
F5' P F1' 87.4(6) . . ?
F6' P F1' 82.3(5) . . ?
F2' P F1' 178.4(5) . . ?
F3' P F1' 88.2(4) . . ?
F4' P F1' 92.2(4) . . ?
N1 Cu N3 141.33(7) . . ?
N1 Cu N4 127.70(6) . . ?
N3 Cu N4 82.12(7) . . ?
N1 Cu N2 81.47(6) . . ?
N3 Cu N2 124.02(6) . . ?
N4 Cu N2 95.67(6) . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056

