# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_63
_database_code_depnum_ccdc_archive 'CCDC 949137'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C105 H86 Cl2 Cu3 N4 O2 P6 B F4, 2(C4 H10 O)'
_chemical_formula_sum            'C113 H106 B Cl2 Cu3 F4 N4 O4 P6'
_chemical_formula_weight         2118.16

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'
B B 0.0013 0.0007 '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'
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'

_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                   13.946(3)
_cell_length_b                   14.296(3)
_cell_length_c                   26.749(5)
_cell_angle_alpha                81.29(3)
_cell_angle_beta                 77.99(3)
_cell_angle_gamma                81.78(3)
_cell_volume                     5121.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7380
_cell_measurement_theta_min      1.569
_cell_measurement_theta_max      25.242

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42615
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         27.086
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             21781
_reflns_number_gt                16992
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0657P)²+2.2806P] 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         21781
_refine_ls_number_parameters     1234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.11730(2) 0.07062(2) 0.28235(2) 0.02095(7) Uani 1 1 d . . . . .
Cu2 Cu 0.25342(2) -0.06691(2) 0.29840(2) 0.02252(7) Uani 1 1 d . . . . .
Cu3 Cu 0.24116(2) 0.01730(2) 0.20375(2) 0.02312(7) Uani 1 1 d . . . . .
P1 P 0.04174(4) 0.07054(4) 0.36616(2) 0.02362(12) Uani 1 1 d . . . . .
P2 P 0.19998(4) -0.09109(4) 0.38622(2) 0.02436(13) Uani 1 1 d . . . . .
P3 P 0.38088(4) -0.17689(4) 0.26976(2) 0.02367(12) Uani 1 1 d . . . . .
P4 P 0.36391(4) -0.08201(4) 0.16306(2) 0.02489(13) Uani 1 1 d . . . . .
P5 P 0.17743(4) 0.13225(4) 0.14650(2) 0.02472(13) Uani 1 1 d . . . . .
P6 P 0.05312(4) 0.20857(4) 0.24004(2) 0.02345(12) Uani 1 1 d . . . . .
Cl1 Cl 0.89426(8) 0.70151(9) 0.40531(4) 0.0789(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08783(8) -0.76364(6) -0.05730(3) 0.0661(3) Uani 1 1 d . . . . .
N1 N 0.58718(16) 0.40622(15) 0.26940(9) 0.0342(5) Uani 1 1 d . . . . .
H1A H 0.6035 0.4403 0.2393 0.041 Uiso 1 1 calc R U . . .
N2 N 0.68252(17) 0.50196(16) 0.29199(9) 0.0398(5) Uani 1 1 d . . . . .
H2A H 0.6877 0.5258 0.2594 0.048 Uiso 1 1 calc R U . . .
N3 N -0.04980(17) -0.40399(15) 0.16140(9) 0.0363(5) Uani 1 1 d . . . . .
H3A H -0.1142 -0.4036 0.1661 0.044 Uiso 1 1 calc R U . . .
N4 N -0.04433(17) -0.50656(15) 0.10346(8) 0.0353(5) Uani 1 1 d . . . . .
H4A H -0.1088 -0.4919 0.1103 0.042 Uiso 1 1 calc R U . . .
O1 O 0.61494(14) 0.38598(13) 0.35244(8) 0.0393(4) Uani 1 1 d . . . . .
O2 O 0.09626(17) -0.48799(19) 0.12952(10) 0.0691(8) Uani 1 1 d . . . . .
C1 C 0.06834(17) -0.04602(17) 0.40330(9) 0.0273(5) Uani 1 1 d . . . . .
H1B H 0.0275 -0.0918 0.3961 0.033 Uiso 1 1 calc R U . . .
H1C H 0.0510 -0.0400 0.4406 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38418(18) -0.19643(17) 0.20309(9) 0.0283(5) Uani 1 1 d . . . . .
H2B H 0.4490 -0.2303 0.1891 0.034 Uiso 1 1 calc R U . . .
H2C H 0.3324 -0.2366 0.2024 0.034 Uiso 1 1 calc R U . . .
C3 C 0.13012(18) 0.24033(16) 0.17675(9) 0.0282(5) Uani 1 1 d . . . . .
H3B H 0.0905 0.2848 0.1546 0.034 Uiso 1 1 calc R U . . .
H3C H 0.1858 0.2725 0.1809 0.034 Uiso 1 1 calc R U . . .
C4 C 0.27412(17) 0.07999(17) 0.26659(9) 0.0256(5) Uani 1 1 d . . . . .
C5 C 0.32792(17) 0.13978(16) 0.26607(9) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.62698(18) 0.42720(18) 0.30843(10) 0.0314(5) Uani 1 1 d . . . . .
C6 C 0.12548(18) -0.06254(17) 0.25968(9) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.09429(17) -0.12961(17) 0.24901(9) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.0089(2) -0.46765(19) 0.13107(10) 0.0358(6) Uani 1 1 d . . . . .
C40 C 0.07187(18) 0.15366(17) 0.40417(9) 0.0274(5) Uani 1 1 d . . . . .
C45 C 0.0201(2) 0.1685(2) 0.45346(10) 0.0360(6) Uani 1 1 d . . . . .
H45 H -0.0365 0.1368 0.4681 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0504(2) 0.2288(2) 0.48109(11) 0.0478(7) Uani 1 1 d . . . . .
H44 H 0.0142 0.2393 0.5144 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1335(3) 0.2741(2) 0.46050(12) 0.0552(9) Uani 1 1 d . . . . .
H43 H 0.1547 0.3151 0.4798 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1857(2) 0.2600(2) 0.41191(12) 0.0479(7) Uani 1 1 d . . . . .
H42 H 0.2428 0.2913 0.3979 0.057 Uiso 1 1 calc R U . . .
C41 C 0.15517(19) 0.20027(19) 0.38344(10) 0.0349(6) Uani 1 1 d . . . . .
H41 H 0.1910 0.1912 0.3499 0.042 Uiso 1 1 calc R U . . .
C34 C -0.09254(17) 0.08337(18) 0.37472(9) 0.0297(5) Uani 1 1 d . . . . .
C35 C -0.1357(2) 0.0132(2) 0.35974(11) 0.0398(6) Uani 1 1 d . . . . .
H35 H -0.0964 -0.0433 0.3498 0.048 Uiso 1 1 calc R U . . .
C36 C -0.2360(2) 0.0251(3) 0.35928(13) 0.0547(8) Uani 1 1 d . . . . .
H36 H -0.2654 -0.0239 0.3498 0.066 Uiso 1 1 calc R U . . .
C37 C -0.2930(2) 0.1078(3) 0.37249(14) 0.0626(10) Uani 1 1 d . . . . .
H37 H -0.3613 0.1162 0.3713 0.075 Uiso 1 1 calc R U . . .
C38 C -0.2521(2) 0.1779(3) 0.38729(14) 0.0567(9) Uani 1 1 d . . . . .
H38 H -0.2920 0.2345 0.3966 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1520(2) 0.1661(2) 0.38869(11) 0.0411(6) Uani 1 1 d . . . . .
H39 H -0.1238 0.2148 0.3992 0.049 Uiso 1 1 calc R U . . .
C52 C 0.26426(18) -0.03356(18) 0.42356(9) 0.0290(5) Uani 1 1 d . . . . .
C57 C 0.2214(2) -0.0025(2) 0.47094(10) 0.0413(6) Uani 1 1 d . . . . .
H57 H 0.1545 -0.0108 0.4855 0.050 Uiso 1 1 calc R U . . .
C56 C 0.2759(3) 0.0405(2) 0.49681(12) 0.0542(8) Uani 1 1 d . . . . .
H56 H 0.2460 0.0627 0.5288 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3725(3) 0.0513(3) 0.47647(13) 0.0597(9) Uani 1 1 d . . . . .
H55 H 0.4098 0.0803 0.4945 0.072 Uiso 1 1 calc R U . . .
C54 C 0.4160(2) 0.0204(3) 0.42996(13) 0.0568(9) Uani 1 1 d . . . . .
H54 H 0.4833 0.0280 0.4160 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3622(2) -0.0218(2) 0.40330(11) 0.0430(7) Uani 1 1 d . . . . .
H53 H 0.3926 -0.0427 0.3711 0.052 Uiso 1 1 calc R U . . .
C46 C 0.19766(17) -0.21260(18) 0.41993(9) 0.0298(5) Uani 1 1 d . . . . .
C47 C 0.1612(2) -0.27822(19) 0.39730(12) 0.0397(6) Uani 1 1 d . . . . .
H47 H 0.1413 -0.2598 0.3650 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1540(2) -0.3703(2) 0.42181(15) 0.0541(8) Uani 1 1 d . . . . .
H48 H 0.1287 -0.4148 0.4064 0.065 Uiso 1 1 calc R U . . .
C49 C 0.1834(3) -0.3975(2) 0.46857(15) 0.0580(9) Uani 1 1 d . . . . .
H49 H 0.1784 -0.4607 0.4852 0.070 Uiso 1 1 calc R U . . .
C50 C 0.2195(3) -0.3340(2) 0.49092(13) 0.0525(8) Uani 1 1 d . . . . .
H50 H 0.2395 -0.3532 0.5231 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2273(2) -0.2415(2) 0.46692(11) 0.0395(6) Uani 1 1 d . . . . .
H51 H 0.2530 -0.1979 0.4827 0.047 Uiso 1 1 calc R U . . .
C64 C 0.50413(17) -0.14636(17) 0.26783(9) 0.0265(5) Uani 1 1 d . . . . .
C69 C 0.58738(19) -0.21326(19) 0.26041(10) 0.0350(6) Uani 1 1 d . . . . .
H69 H 0.5805 -0.2774 0.2577 0.042 Uiso 1 1 calc R U . . .
C68 C 0.68003(19) -0.1860(2) 0.25699(11) 0.0413(6) Uani 1 1 d . . . . .
H68 H 0.7367 -0.2316 0.2517 0.050 Uiso 1 1 calc R U . . .
C67 C 0.69069(19) -0.0934(2) 0.26116(11) 0.0413(6) Uani 1 1 d . . . . .
H67 H 0.7545 -0.0756 0.2593 0.050 Uiso 1 1 calc R U . . .
C66 C 0.60862(19) -0.0263(2) 0.26811(11) 0.0366(6) Uani 1 1 d . . . . .
H66 H 0.6162 0.0378 0.2705 0.044 Uiso 1 1 calc R U . . .
C65 C 0.51549(18) -0.05284(18) 0.27163(9) 0.0303(5) Uani 1 1 d . . . . .
H65 H 0.4591 -0.0069 0.2767 0.036 Uiso 1 1 calc R U . . .
C58 C 0.38669(17) -0.29790(17) 0.30318(10) 0.0292(5) Uani 1 1 d . . . . .
C63 C 0.3673(2) -0.37562(19) 0.28274(12) 0.0387(6) Uani 1 1 d . . . . .
H63 H 0.3516 -0.3672 0.2493 0.046 Uiso 1 1 calc R U . . .
C62 C 0.3708(2) -0.4656(2) 0.31118(13) 0.0463(7) Uani 1 1 d . . . . .
H62 H 0.3573 -0.5183 0.2970 0.056 Uiso 1 1 calc R U . . .
C61 C 0.3936(2) -0.4789(2) 0.35967(14) 0.0496(8) Uani 1 1 d . . . . .
H61 H 0.3959 -0.5406 0.3789 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4132(2) -0.4027(2) 0.38009(13) 0.0484(7) Uani 1 1 d . . . . .
H60 H 0.4293 -0.4118 0.4134 0.058 Uiso 1 1 calc R U . . .
C59 C 0.4095(2) -0.31242(19) 0.35224(11) 0.0373(6) Uani 1 1 d . . . . .
H59 H 0.4227 -0.2601 0.3668 0.045 Uiso 1 1 calc R U . . .
C76 C 0.48280(18) -0.03574(18) 0.14583(9) 0.0280(5) Uani 1 1 d . . . . .
C81 C 0.57205(19) -0.0926(2) 0.13529(10) 0.0367(6) Uani 1 1 d . . . . .
H81 H 0.5729 -0.1592 0.1355 0.044 Uiso 1 1 calc R U . . .
C80 C 0.6599(2) -0.0525(2) 0.12453(11) 0.0444(7) Uani 1 1 d . . . . .
H80 H 0.7209 -0.0918 0.1175 0.053 Uiso 1 1 calc R U . . .
C79 C 0.6594(2) 0.0441(2) 0.12392(11) 0.0446(7) Uani 1 1 d . . . . .
H79 H 0.7199 0.0711 0.1168 0.054 Uiso 1 1 calc R U . . .
C78 C 0.5715(2) 0.1014(2) 0.13354(11) 0.0399(6) Uani 1 1 d . . . . .
H78 H 0.5712 0.1682 0.1324 0.048 Uiso 1 1 calc R U . . .
C77 C 0.48318(19) 0.06176(19) 0.14494(10) 0.0335(5) Uani 1 1 d . . . . .
H77 H 0.4225 0.1014 0.1522 0.040 Uiso 1 1 calc R U . . .
C70 C 0.34596(19) -0.12099(18) 0.10387(10) 0.0320(5) Uani 1 1 d . . . . .
C75 C 0.3941(2) -0.0854(2) 0.05602(10) 0.0428(7) Uani 1 1 d . . . . .
H75 H 0.4426 -0.0437 0.0534 0.051 Uiso 1 1 calc R U . . .
C74 C 0.3726(3) -0.1098(3) 0.01126(12) 0.0578(9) Uani 1 1 d . . . . .
H74 H 0.4066 -0.0847 -0.0215 0.069 Uiso 1 1 calc R U . . .
C73 C 0.3033(3) -0.1693(3) 0.01446(13) 0.0604(10) Uani 1 1 d . . . . .
H73 H 0.2882 -0.1854 -0.0160 0.072 Uiso 1 1 calc R U . . .
C72 C 0.2553(3) -0.2059(3) 0.06195(15) 0.0675(10) Uani 1 1 d . . . . .
H72 H 0.2076 -0.2484 0.0642 0.081 Uiso 1 1 calc R U . . .
C71 C 0.2754(3) -0.1818(2) 0.10688(12) 0.0506(8) Uani 1 1 d . . . . .
H71 H 0.2409 -0.2069 0.1395 0.061 Uiso 1 1 calc R U . . .
C88 C 0.25991(18) 0.17800(18) 0.08815(9) 0.0305(5) Uani 1 1 d . . . . .
C89 C 0.3151(2) 0.2516(2) 0.08781(11) 0.0430(7) Uani 1 1 d . . . . .
H89 H 0.3076 0.2813 0.1181 0.052 Uiso 1 1 calc R U . . .
C90 C 0.3812(2) 0.2826(3) 0.04398(12) 0.0537(8) Uani 1 1 d . . . . .
H90 H 0.4181 0.3334 0.0443 0.064 Uiso 1 1 calc R U . . .
C91 C 0.3930(3) 0.2397(3) 0.00017(13) 0.0583(9) Uani 1 1 d . . . . .
H91 H 0.4382 0.2606 -0.0299 0.070 Uiso 1 1 calc R U . . .
C92 C 0.3395(3) 0.1668(3) 0.00000(12) 0.0598(9) Uani 1 1 d . . . . .
H92 H 0.3480 0.1373 -0.0304 0.072 Uiso 1 1 calc R U . . .
C93 C 0.2730(2) 0.1352(2) 0.04344(11) 0.0448(7) Uani 1 1 d . . . . .
H93 H 0.2364 0.0844 0.0426 0.054 Uiso 1 1 calc R U . . .
C82 C 0.07821(18) 0.09786(18) 0.12081(9) 0.0286(5) Uani 1 1 d . . . . .
C83 C 0.0790(2) 0.0016(2) 0.11921(12) 0.0453(7) Uani 1 1 d . . . . .
H83 H 0.1251 -0.0428 0.1347 0.054 Uiso 1 1 calc R U . . .
C84 C 0.0131(3) -0.0311(2) 0.09514(14) 0.0567(9) Uani 1 1 d . . . . .
H84 H 0.0158 -0.0973 0.0931 0.068 Uiso 1 1 calc R U . . .
C85 C -0.0560(2) 0.0331(2) 0.07429(12) 0.0505(8) Uani 1 1 d . . . . .
H85 H -0.1013 0.0114 0.0579 0.061 Uiso 1 1 calc R U . . .
C86 C -0.0592(2) 0.1286(2) 0.07733(12) 0.0466(7) Uani 1 1 d . . . . .
H86 H -0.1082 0.1725 0.0639 0.056 Uiso 1 1 calc R U . . .
C87 C 0.0081(2) 0.1615(2) 0.09973(10) 0.0369(6) Uani 1 1 d . . . . .
H87 H 0.0063 0.2279 0.1007 0.044 Uiso 1 1 calc R U . . .
C94 C 0.04910(19) 0.31157(16) 0.27383(10) 0.0301(5) Uani 1 1 d . . . . .
C99 C -0.0358(2) 0.33894(19) 0.30812(11) 0.0389(6) Uani 1 1 d . . . . .
H99 H -0.0944 0.3107 0.3101 0.047 Uiso 1 1 calc R U . . .
C98 C -0.0354(3) 0.4078(2) 0.33971(13) 0.0533(8) Uani 1 1 d . . . . .
H98 H -0.0933 0.4251 0.3638 0.064 Uiso 1 1 calc R U . . .
C97 C 0.0468(3) 0.4503(2) 0.33644(15) 0.0638(10) Uani 1 1 d . . . . .
H97 H 0.0462 0.4973 0.3581 0.077 Uiso 1 1 calc R U . . .
C96 C 0.1304(3) 0.4257(2) 0.30211(16) 0.0625(10) Uani 1 1 d . . . . .
H96 H 0.1873 0.4569 0.2995 0.075 Uiso 1 1 calc R U . . .
C95 C 0.1333(2) 0.3551(2) 0.27074(13) 0.0442(7) Uani 1 1 d . . . . .
H95 H 0.1923 0.3371 0.2476 0.053 Uiso 1 1 calc R U . . .
C100 C -0.06850(17) 0.21924(17) 0.22407(9) 0.0278(5) Uani 1 1 d . . . . .
C105 C -0.1142(2) 0.30596(19) 0.20347(10) 0.0355(6) Uani 1 1 d . . . . .
H105 H -0.0839 0.3625 0.2006 0.043 Uiso 1 1 calc R U . . .
C104 C -0.2023(2) 0.3103(2) 0.18729(12) 0.0457(7) Uani 1 1 d . . . . .
H104 H -0.2325 0.3695 0.1732 0.055 Uiso 1 1 calc R U . . .
C103 C -0.2464(2) 0.2283(3) 0.19161(13) 0.0516(8) Uani 1 1 d . . . . .
H103 H -0.3076 0.2311 0.1808 0.062 Uiso 1 1 calc R U . . .
C102 C -0.2021(2) 0.1423(2) 0.21152(12) 0.0491(7) Uani 1 1 d . . . . .
H102 H -0.2324 0.0860 0.2138 0.059 Uiso 1 1 calc R U . . .
C101 C -0.11401(19) 0.1374(2) 0.22823(10) 0.0354(6) Uani 1 1 d . . . . .
H101 H -0.0846 0.0780 0.2426 0.043 Uiso 1 1 calc R U . . .
C10 C 0.39396(17) 0.20689(16) 0.26741(9) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.42840(19) 0.21138(18) 0.31241(10) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.4070 0.1691 0.3424 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4921(2) 0.27496(19) 0.31466(10) 0.0354(6) Uani 1 1 d . . . . .
H12 H 0.5145 0.2762 0.3457 0.042 Uiso 1 1 calc R U . . .
C13 C 0.52365(17) 0.33745(17) 0.27106(10) 0.0290(5) Uani 1 1 d . . . . .
C14 C 0.49042(19) 0.33459(18) 0.22612(10) 0.0331(5) Uani 1 1 d . . . . .
H14 H 0.5117 0.3773 0.1963 0.040 Uiso 1 1 calc R U . . .
C15 C 0.42679(19) 0.27056(18) 0.22403(10) 0.0320(5) Uani 1 1 d . . . . .
H15 H 0.4049 0.2696 0.1928 0.038 Uiso 1 1 calc R U . . .
C16 C 0.73187(19) 0.54423(18) 0.32192(10) 0.0330(5) Uani 1 1 d . . . . .
C17 C 0.7035(2) 0.5445(2) 0.37483(12) 0.0442(7) Uani 1 1 d . . . . .
H17 H 0.6496 0.5119 0.3933 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7539(2) 0.5924(2) 0.40062(12) 0.0492(8) Uani 1 1 d . . . . .
H18 H 0.7352 0.5925 0.4369 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8314(2) 0.6399(2) 0.37306(12) 0.0426(7) Uani 1 1 d . . . . .
C20 C 0.8606(2) 0.6403(2) 0.32113(11) 0.0386(6) Uani 1 1 d . . . . .
H20 H 0.9141 0.6735 0.3028 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8112(2) 0.59166(19) 0.29580(11) 0.0363(6) Uani 1 1 d . . . . .
H21 H 0.8319 0.5906 0.2597 0.044 Uiso 1 1 calc R U . . .
C22 C 0.05567(18) -0.20314(17) 0.23054(9) 0.0282(5) Uani 1 1 d . . . . .
C27 C 0.10372(19) -0.29598(18) 0.23010(10) 0.0315(5) Uani 1 1 d . . . . .
H27 H 0.1604 -0.3132 0.2455 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0704(2) -0.36330(18) 0.20774(10) 0.0337(6) Uani 1 1 d . . . . .
H26 H 0.1043 -0.4259 0.2077 0.040 Uiso 1 1 calc R U . . .
C25 C -0.01237(19) -0.33903(18) 0.18547(9) 0.0304(5) Uani 1 1 d . . . . .
C24 C -0.06395(18) -0.24833(18) 0.18748(10) 0.0316(5) Uani 1 1 d . . . . .
H24 H -0.1224 -0.2324 0.1736 0.038 Uiso 1 1 calc R U . . .
C23 C -0.02995(18) -0.18138(18) 0.20978(10) 0.0313(5) Uani 1 1 d . . . . .
H23 H -0.0655 -0.1196 0.2110 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0075(2) -0.56736(17) 0.06529(10) 0.0346(6) Uani 1 1 d . . . . .
C29 C 0.0917(2) -0.59653(18) 0.04906(10) 0.0373(6) Uani 1 1 d . . . . .
H29 H 0.1396 -0.5763 0.0644 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1216(2) -0.65562(19) 0.01020(11) 0.0415(6) Uani 1 1 d . . . . .
H30 H 0.1897 -0.6752 -0.0012 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0515(3) -0.68501(19) -0.01126(11) 0.0457(7) Uani 1 1 d . . . . .
C32 C -0.0472(3) -0.6557(2) 0.00377(11) 0.0458(7) Uani 1 1 d . . . . .
H32 H -0.0945 -0.6754 -0.0122 0.055 Uiso 1 1 calc R U . . .
C33 C -0.0774(2) -0.59689(19) 0.04252(11) 0.0407(6) Uani 1 1 d . . . . .
H33 H -0.1456 -0.5769 0.0534 0.049 Uiso 1 1 calc R U . . .
B1 B 0.6805(3) 0.6036(3) 0.14968(13) 0.0420(7) Uani 1 1 d . . . . .
F1 F 0.6283(2) 0.5331(2) 0.17686(11) 0.1097(10) Uani 1 1 d . . . . .
F2 F 0.73184(17) 0.6334(2) 0.18233(10) 0.0980(9) Uani 1 1 d . . . . .
F3 F 0.74728(16) 0.5647(2) 0.11071(9) 0.0853(7) Uani 1 1 d . . . . .
F4 F 0.6181(2) 0.67300(15) 0.13109(10) 0.0875(8) Uani 1 1 d . . . . .
O1S O 0.4061(3) 0.2539(2) 0.51673(11) 0.0933(10) Uani 1 1 d . . . . .
C1S C 0.4905(5) 0.3884(4) 0.47533(19) 0.1129(19) Uani 1 1 d . . . . .
H1SA H 0.5325 0.4119 0.4430 0.169 Uiso 1 1 calc R U . . .
H1SB H 0.4294 0.4319 0.4815 0.169 Uiso 1 1 calc R U . . .
H1SC H 0.5256 0.3848 0.5039 0.169 Uiso 1 1 calc R U . . .
C2S C 0.4671(5) 0.2954(4) 0.47184(17) 0.118(2) Uani 1 1 d . . . . .
H2SA H 0.4334 0.2997 0.4423 0.141 Uiso 1 1 calc R U . . .
H2SB H 0.5294 0.2527 0.4646 0.141 Uiso 1 1 calc R U . . .
C3S C 0.4530(4) 0.2304(3) 0.55895(17) 0.0839(13) Uani 1 1 d . . . . .
H3SA H 0.4634 0.2892 0.5715 0.101 Uiso 1 1 calc R U . . .
H3SB H 0.5182 0.1937 0.5488 0.101 Uiso 1 1 calc R U . . .
C4S C 0.3895(4) 0.1721(3) 0.60060(17) 0.0873(14) Uani 1 1 d . . . . .
H4SA H 0.4217 0.1552 0.6305 0.131 Uiso 1 1 calc R U . . .
H4SB H 0.3254 0.2091 0.6106 0.131 Uiso 1 1 calc R U . . .
H4SC H 0.3800 0.1139 0.5879 0.131 Uiso 1 1 calc R U . . .
O3 O 0.4782(3) -0.5393(3) 0.09676(16) 0.1073(11) Uani 1 1 d . . . . .
C109 C 0.6312(4) -0.6132(5) 0.0592(3) 0.128(3) Uani 1 1 d . . . . .
H5SA H 0.6940 -0.6047 0.0355 0.192 Uiso 1 1 calc R U . . .
H5SB H 0.6437 -0.6383 0.0937 0.192 Uiso 1 1 calc R U . . .
H5SC H 0.5970 -0.6582 0.0471 0.192 Uiso 1 1 calc R U . . .
C108 C 0.5703(5) -0.5225(5) 0.0611(2) 0.122(2) Uani 1 1 d . . . . .
H6SA H 0.6041 -0.4763 0.0733 0.146 Uiso 1 1 calc R U . . .
H6SB H 0.5571 -0.4963 0.0264 0.146 Uiso 1 1 calc R U . . .
C107 C 0.4144(6) -0.4519(5) 0.1076(3) 0.136(2) Uani 1 1 d . . . . .
H7SA H 0.4518 -0.4079 0.1190 0.163 Uiso 1 1 calc R U . . .
H7SB H 0.3920 -0.4201 0.0758 0.163 Uiso 1 1 calc R U . . .
C106 C 0.3301(4) -0.4727(5) 0.1470(3) 0.140(3) Uani 1 1 d . . . . .
H8SA H 0.2879 -0.4134 0.1539 0.210 Uiso 1 1 calc R U . . .
H8SB H 0.2927 -0.5156 0.1354 0.210 Uiso 1 1 calc R U . . .
H8SC H 0.3524 -0.5034 0.1786 0.210 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.065(2) . ?
Cu1 C4 2.159(2) . ?
Cu1 P1 2.2699(9) . ?
Cu1 P6 2.2830(10) . ?
Cu1 Cu3 2.5658(10) . ?
Cu1 Cu2 2.5825(9) . ?
Cu2 C4 2.179(2) . ?
Cu2 C6 2.231(2) . ?
Cu2 P3 2.2842(10) . ?
Cu2 P2 2.3006(9) . ?
Cu2 Cu3 2.6619(8) . ?
Cu3 C4 2.176(2) . ?
Cu3 P4 2.2649(10) . ?
Cu3 C6 2.269(3) . ?
Cu3 P5 2.2851(10) . ?
P1 C40 1.819(2) . ?
P1 C34 1.825(2) . ?
P1 C1 1.837(3) . ?
P2 C52 1.819(2) . ?
P2 C46 1.833(3) . ?
P2 C1 1.843(2) . ?
P3 C58 1.822(3) . ?
P3 C64 1.822(2) . ?
P3 C2 1.837(2) . ?
P4 C76 1.817(3) . ?
P4 C70 1.831(2) . ?
P4 C2 1.834(3) . ?
P5 C82 1.822(3) . ?
P5 C3 1.828(2) . ?
P5 C88 1.829(3) . ?
P6 C100 1.814(2) . ?
P6 C94 1.829(2) . ?
P6 C3 1.837(2) . ?
Cl1 C19 1.747(3) . ?
Cl2 C31 1.742(3) . ?
N1 C8 1.368(3) . ?
N1 C13 1.405(3) . ?
N2 C8 1.374(3) . ?
N2 C16 1.405(3) . ?
N3 C9 1.375(3) . ?
N3 C25 1.417(3) . ?
N4 C9 1.370(3) . ?
N4 C28 1.409(3) . ?
O1 C8 1.224(3) . ?
O2 C9 1.205(3) . ?
C4 C5 1.212(3) . ?
C5 C10 1.431(3) . ?
C6 C7 1.202(3) . ?
C7 C22 1.438(3) . ?
C40 C41 1.394(4) . ?
C40 C45 1.396(3) . ?
C45 C44 1.377(4) . ?
C44 C43 1.380(4) . ?
C43 C42 1.380(4) . ?
C42 C41 1.387(4) . ?
C34 C35 1.388(4) . ?
C34 C39 1.397(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.377(5) . ?
C37 C38 1.365(5) . ?
C38 C39 1.390(4) . ?
C52 C53 1.385(4) . ?
C52 C57 1.393(4) . ?
C57 C56 1.384(4) . ?
C56 C55 1.366(5) . ?
C55 C54 1.374(5) . ?
C54 C53 1.385(4) . ?
C46 C51 1.390(4) . ?
C46 C47 1.393(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.380(5) . ?
C49 C50 1.362(5) . ?
C50 C51 1.388(4) . ?
C64 C65 1.390(3) . ?
C64 C69 1.395(3) . ?
C69 C68 1.383(4) . ?
C68 C67 1.376(4) . ?
C67 C66 1.385(4) . ?
C66 C65 1.385(4) . ?
C58 C59 1.393(4) . ?
C58 C63 1.392(4) . ?
C63 C62 1.392(4) . ?
C62 C61 1.379(5) . ?
C61 C60 1.374(5) . ?
C60 C59 1.389(4) . ?
C76 C81 1.387(4) . ?
C76 C77 1.391(3) . ?
C81 C80 1.384(4) . ?
C80 C79 1.378(4) . ?
C79 C78 1.373(4) . ?
C78 C77 1.386(4) . ?
C70 C75 1.375(4) . ?
C70 C71 1.385(4) . ?
C75 C74 1.397(4) . ?
C74 C73 1.357(5) . ?
C73 C72 1.372(5) . ?
C72 C71 1.392(4) . ?
C88 C89 1.388(4) . ?
C88 C93 1.392(4) . ?
C89 C90 1.389(4) . ?
C90 C91 1.373(5) . ?
C91 C92 1.366(5) . ?
C92 C93 1.389(4) . ?
C82 C83 1.382(4) . ?
C82 C87 1.386(4) . ?
C83 C84 1.392(4) . ?
C84 C85 1.378(5) . ?
C85 C86 1.375(4) . ?
C86 C87 1.380(4) . ?
C94 C99 1.386(4) . ?
C94 C95 1.388(4) . ?
C99 C98 1.393(4) . ?
C98 C97 1.353(5) . ?
C97 C96 1.365(5) . ?
C96 C95 1.398(4) . ?
C100 C101 1.389(4) . ?
C100 C105 1.400(4) . ?
C105 C104 1.375(4) . ?
C104 C103 1.379(5) . ?
C103 C102 1.378(5) . ?
C102 C101 1.381(4) . ?
C10 C11 1.399(3) . ?
C10 C15 1.401(4) . ?
C11 C12 1.375(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.377(3) . ?
C16 C17 1.389(4) . ?
C16 C21 1.386(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.363(4) . ?
C20 C21 1.375(4) . ?
C22 C23 1.396(3) . ?
C22 C27 1.399(3) . ?
C27 C26 1.385(3) . ?
C26 C25 1.385(4) . ?
C25 C24 1.393(4) . ?
C24 C23 1.385(3) . ?
C28 C29 1.384(4) . ?
C28 C33 1.394(4) . ?
C29 C30 1.397(4) . ?
C30 C31 1.373(4) . ?
C31 C32 1.375(5) . ?
C32 C33 1.393(4) . ?
B1 F4 1.331(4) . ?
B1 F1 1.358(4) . ?
B1 F3 1.374(4) . ?
B1 F2 1.385(4) . ?
O1S C3S 1.394(5) . ?
O1S C2S 1.421(5) . ?
C1S C2S 1.434(7) . ?
C3S C4S 1.496(6) . ?
O3 C108 1.459(7) . ?
O3 C107 1.457(6) . ?
C109 C108 1.447(8) . ?
C107 C106 1.440(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Cu1 C4 96.69(10) . . ?
C6 Cu1 P1 110.62(8) . . ?
C4 Cu1 P1 115.54(7) . . ?
C6 Cu1 P6 124.39(7) . . ?
C4 Cu1 P6 104.11(7) . . ?
P1 Cu1 P6 105.59(4) . . ?
C6 Cu1 Cu3 57.47(7) . . ?
C4 Cu1 Cu3 54.02(6) . . ?
P1 Cu1 Cu3 158.27(2) . . ?
P6 Cu1 Cu3 95.85(3) . . ?
C6 Cu1 Cu2 56.05(7) . . ?
C4 Cu1 Cu2 53.82(7) . . ?
P1 Cu1 Cu2 96.04(4) . . ?
P6 Cu1 Cu2 154.85(2) . . ?
Cu3 Cu1 Cu2 62.27(3) . . ?
C4 Cu2 C6 91.41(9) . . ?
C4 Cu2 P3 114.57(7) . . ?
C6 Cu2 P3 112.12(7) . . ?
C4 Cu2 P2 114.93(7) . . ?
C6 Cu2 P2 109.08(7) . . ?
P3 Cu2 P2 112.76(4) . . ?
C4 Cu2 Cu1 53.11(6) . . ?
C6 Cu2 Cu1 50.16(6) . . ?
P3 Cu2 Cu1 151.67(2) . . ?
P2 Cu2 Cu1 95.09(4) . . ?
C4 Cu2 Cu3 52.27(6) . . ?
C6 Cu2 Cu3 54.40(7) . . ?
P3 Cu2 Cu3 93.38(3) . . ?
P2 Cu2 Cu3 153.61(2) . . ?
Cu1 Cu2 Cu3 58.56(3) . . ?
C4 Cu3 P4 116.57(7) . . ?
C4 Cu3 C6 90.47(9) . . ?
P4 Cu3 C6 112.38(7) . . ?
C4 Cu3 P5 110.76(7) . . ?
P4 Cu3 P5 111.43(3) . . ?
C6 Cu3 P5 113.80(7) . . ?
C4 Cu3 Cu1 53.40(6) . . ?
P4 Cu3 Cu1 154.13(3) . . ?
C6 Cu3 Cu1 50.11(6) . . ?
P5 Cu3 Cu1 94.17(3) . . ?
C4 Cu3 Cu2 52.37(7) . . ?
P4 Cu3 Cu2 95.39(3) . . ?
C6 Cu3 Cu2 53.08(6) . . ?
P5 Cu3 Cu2 153.16(2) . . ?
Cu1 Cu3 Cu2 59.18(2) . . ?
C40 P1 C34 106.62(12) . . ?
C40 P1 C1 103.20(11) . . ?
C34 P1 C1 102.34(11) . . ?
C40 P1 Cu1 119.49(8) . . ?
C34 P1 Cu1 112.70(8) . . ?
C1 P1 Cu1 110.76(8) . . ?
C52 P2 C46 103.39(12) . . ?
C52 P2 C1 106.18(12) . . ?
C46 P2 C1 99.79(11) . . ?
C52 P2 Cu2 115.26(8) . . ?
C46 P2 Cu2 119.99(9) . . ?
C1 P2 Cu2 110.41(8) . . ?
C58 P3 C64 102.01(12) . . ?
C58 P3 C2 102.32(12) . . ?
C64 P3 C2 103.32(11) . . ?
C58 P3 Cu2 119.14(8) . . ?
C64 P3 Cu2 115.66(8) . . ?
C2 P3 Cu2 112.36(8) . . ?
C76 P4 C70 104.83(12) . . ?
C76 P4 C2 105.74(12) . . ?
C70 P4 C2 101.43(11) . . ?
C76 P4 Cu3 114.04(8) . . ?
C70 P4 Cu3 117.68(8) . . ?
C2 P4 Cu3 111.75(8) . . ?
C82 P5 C3 107.86(12) . . ?
C82 P5 C88 102.44(11) . . ?
C3 P5 C88 102.01(12) . . ?
C82 P5 Cu3 114.44(8) . . ?
C3 P5 Cu3 110.14(8) . . ?
C88 P5 Cu3 118.77(8) . . ?
C100 P6 C94 104.18(12) . . ?
C100 P6 C3 101.81(11) . . ?
C94 P6 C3 103.66(12) . . ?
C100 P6 Cu1 120.95(9) . . ?
C94 P6 Cu1 112.36(8) . . ?
C3 P6 Cu1 112.04(8) . . ?
C8 N1 C13 128.5(2) . . ?
C8 N2 C16 126.7(2) . . ?
C9 N3 C25 123.7(2) . . ?
C9 N4 C28 127.3(2) . . ?
P1 C1 P2 110.60(12) . . ?
P4 C2 P3 110.14(12) . . ?
P5 C3 P6 109.29(12) . . ?
C5 C4 Cu1 137.06(19) . . ?
C5 C4 Cu3 130.60(19) . . ?
Cu1 C4 Cu3 72.58(8) . . ?
C5 C4 Cu2 140.4(2) . . ?
Cu1 C4 Cu2 73.07(8) . . ?
Cu3 C4 Cu2 75.36(8) . . ?
C4 C5 C10 176.9(3) . . ?
O1 C8 N1 125.2(2) . . ?
O1 C8 N2 123.7(2) . . ?
N1 C8 N2 111.1(2) . . ?
C7 C6 Cu1 156.2(2) . . ?
C7 C6 Cu2 126.6(2) . . ?
Cu1 C6 Cu2 73.79(8) . . ?
C7 C6 Cu3 122.22(19) . . ?
Cu1 C6 Cu3 72.43(8) . . ?
Cu2 C6 Cu3 72.52(8) . . ?
C6 C7 C22 173.2(3) . . ?
O2 C9 N4 124.0(2) . . ?
O2 C9 N3 124.2(2) . . ?
N4 C9 N3 111.8(2) . . ?
C41 C40 C45 119.0(2) . . ?
C41 C40 P1 117.06(18) . . ?
C45 C40 P1 123.8(2) . . ?
C44 C45 C40 120.6(3) . . ?
C45 C44 C43 120.1(3) . . ?
C42 C43 C44 120.1(3) . . ?
C43 C42 C41 120.4(3) . . ?
C42 C41 C40 119.9(2) . . ?
C35 C34 C39 118.6(2) . . ?
C35 C34 P1 117.9(2) . . ?
C39 C34 P1 122.9(2) . . ?
C36 C35 C34 120.3(3) . . ?
C37 C36 C35 120.2(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C39 119.8(3) . . ?
C38 C39 C34 120.6(3) . . ?
C53 C52 C57 118.9(2) . . ?
C53 C52 P2 117.00(19) . . ?
C57 C52 P2 124.0(2) . . ?
C56 C57 C52 120.2(3) . . ?
C55 C56 C57 120.2(3) . . ?
C56 C55 C54 120.2(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C53 C52 120.1(3) . . ?
C51 C46 C47 118.8(2) . . ?
C51 C46 P2 123.9(2) . . ?
C47 C46 P2 117.3(2) . . ?
C48 C47 C46 120.2(3) . . ?
C49 C48 C47 120.1(3) . . ?
C50 C49 C48 120.2(3) . . ?
C49 C50 C51 120.5(3) . . ?
C46 C51 C50 120.2(3) . . ?
C65 C64 C69 119.4(2) . . ?
C65 C64 P3 118.81(18) . . ?
C69 C64 P3 121.74(19) . . ?
C68 C69 C64 119.8(2) . . ?
C67 C68 C69 120.5(2) . . ?
C68 C67 C66 120.2(2) . . ?
C67 C66 C65 119.8(3) . . ?
C66 C65 C64 120.3(2) . . ?
C59 C58 C63 118.6(2) . . ?
C59 C58 P3 117.87(19) . . ?
C63 C58 P3 123.5(2) . . ?
C62 C63 C58 120.1(3) . . ?
C61 C62 C63 120.6(3) . . ?
C60 C61 C62 119.7(3) . . ?
C61 C60 C59 120.4(3) . . ?
C60 C59 C58 120.6(3) . . ?
C81 C76 C77 119.0(2) . . ?
C81 C76 P4 123.6(2) . . ?
C77 C76 P4 117.42(19) . . ?
C80 C81 C76 120.2(3) . . ?
C79 C80 C81 120.3(3) . . ?
C78 C79 C80 120.1(3) . . ?
C79 C78 C77 119.9(3) . . ?
C76 C77 C78 120.5(2) . . ?
C75 C70 C71 118.6(3) . . ?
C75 C70 P4 122.0(2) . . ?
C71 C70 P4 119.1(2) . . ?
C70 C75 C74 120.9(3) . . ?
C73 C74 C75 120.2(3) . . ?
C74 C73 C72 119.5(3) . . ?
C73 C72 C71 120.9(3) . . ?
C70 C71 C72 119.8(3) . . ?
C89 C88 C93 118.3(2) . . ?
C89 C88 P5 121.6(2) . . ?
C93 C88 P5 120.0(2) . . ?
C90 C89 C88 121.2(3) . . ?
C91 C90 C89 119.8(3) . . ?
C92 C91 C90 119.7(3) . . ?
C91 C92 C93 121.2(3) . . ?
C92 C93 C88 119.9(3) . . ?
C83 C82 C87 118.9(2) . . ?
C83 C82 P5 116.4(2) . . ?
C87 C82 P5 124.5(2) . . ?
C82 C83 C84 120.8(3) . . ?
C85 C84 C83 119.5(3) . . ?
C86 C85 C84 119.8(3) . . ?
C85 C86 C87 120.7(3) . . ?
C86 C87 C82 120.1(3) . . ?
C99 C94 C95 119.1(2) . . ?
C99 C94 P6 119.4(2) . . ?
C95 C94 P6 121.0(2) . . ?
C94 C99 C98 120.1(3) . . ?
C97 C98 C99 120.6(3) . . ?
C98 C97 C96 120.1(3) . . ?
C97 C96 C95 120.8(3) . . ?
C94 C95 C96 119.3(3) . . ?
C101 C100 C105 118.8(2) . . ?
C101 C100 P6 118.86(19) . . ?
C105 C100 P6 122.1(2) . . ?
C104 C105 C100 120.8(3) . . ?
C105 C104 C103 119.6(3) . . ?
C102 C103 C104 120.3(3) . . ?
C101 C102 C103 120.5(3) . . ?
C102 C101 C100 119.9(3) . . ?
C11 C10 C15 117.3(2) . . ?
C11 C10 C5 121.0(2) . . ?
C15 C10 C5 121.7(2) . . ?
C12 C11 C10 122.1(2) . . ?
C11 C12 C13 119.5(2) . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 N1 116.4(2) . . ?
C12 C13 N1 124.1(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C10 120.8(2) . . ?
C17 C16 C21 119.0(2) . . ?
C17 C16 N2 124.2(2) . . ?
C21 C16 N2 116.8(2) . . ?
C16 C17 C18 119.9(3) . . ?
C19 C18 C17 119.2(3) . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 Cl1 118.9(2) . . ?
C18 C19 Cl1 119.4(2) . . ?
C19 C20 C21 118.8(3) . . ?
C20 C21 C16 121.2(3) . . ?
C23 C22 C27 117.9(2) . . ?
C23 C22 C7 119.7(2) . . ?
C27 C22 C7 122.3(2) . . ?
C26 C27 C22 121.4(2) . . ?
C25 C26 C27 119.7(2) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 N3 122.7(2) . . ?
C24 C25 N3 117.4(2) . . ?
C23 C24 C25 119.9(2) . . ?
C24 C23 C22 121.1(2) . . ?
C29 C28 C33 119.7(2) . . ?
C29 C28 N4 124.2(2) . . ?
C33 C28 N4 116.1(3) . . ?
C28 C29 C30 120.2(3) . . ?
C31 C30 C29 119.3(3) . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 Cl2 119.1(2) . . ?
C30 C31 Cl2 119.5(3) . . ?
C31 C32 C33 119.5(3) . . ?
C28 C33 C32 119.9(3) . . ?
F4 B1 F1 108.6(3) . . ?
F4 B1 F3 111.3(3) . . ?
F1 B1 F3 107.3(3) . . ?
F4 B1 F2 113.0(3) . . ?
F1 B1 F2 107.8(3) . . ?
F3 B1 F2 108.6(3) . . ?
C3S O1S C2S 113.4(4) . . ?
O1S C2S C1S 114.5(4) . . ?
O1S C3S C4S 108.7(4) . . ?
C108 O3 C107 113.1(5) . . ?
O3 C108 C109 107.1(5) . . ?
C106 C107 O3 110.3(6) . . ?

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
N1 H1A F1 0.88 1.97 2.845(3) 171.3 .
N2 H2A F2 0.88 2.40 3.236(4) 158.1 .
N2 H2A F1 0.88 2.50 3.273(4) 147.4 .
N3 H3A F2 0.88 2.11 2.964(3) 165.0 1_445
N4 H4A F3 0.88 2.05 2.916(3) 166.3 1_445
N1 H1A F1 0.88 1.97 2.845(3) 171.3 .
N2 H2A F1 0.88 2.50 3.273(4) 147.4 .
N2 H2A F2 0.88 2.40 3.236(4) 158.1 .
N3 H3A F2 0.88 2.11 2.964(3) 165.0 1_445
N4 H4A F3 0.88 2.05 2.916(3) 166.3 1_445
C81 H81 F4 0.95 2.41 3.336(4) 166.0 1_545
C12 H12 O1 0.95 2.30 2.908(3) 121.5 .
C17 H17 O1 0.95 2.39 2.922(3) 114.7 .
C26 H26 O2 0.95 2.42 2.884(3) 109.8 .
C29 H29 O2 0.95 2.24 2.853(3) 121.7 .
C1S H1SA O1 0.98 2.51 3.386(6) 148.0 .
C108 H6SA F3 0.99 2.58 3.485(6) 151.3 1_545

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_30
_database_code_depnum_ccdc_archive 'CCDC 949138'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C105 H88 Cu3 N4 O2 P6)(C4 H10 O)F'
_chemical_formula_sum            'C109 H98 Cu3 F N4 O3 P6'
_chemical_formula_weight         1907.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.431(4)
_cell_length_b                   20.455(4)
_cell_length_c                   25.426(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.90(3)
_cell_angle_gamma                90
_cell_volume                     10100(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6792
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.73

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             3960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47089
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             19542
_reflns_number_gt                12719
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0841P)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         19542
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 1.25688(2) -0.25551(2) -0.00496(2) 0.02424(11) Uani 1 1 d . . . . .
Cu2 Cu 1.34713(2) -0.26948(2) -0.07752(2) 0.02224(11) Uani 1 1 d . . . . .
Cu3 Cu 1.21876(2) -0.26522(2) -0.10618(2) 0.02101(11) Uani 1 1 d . . . . .
P1 P 1.33869(5) -0.25676(5) 0.06228(4) 0.0271(2) Uani 1 1 d . . . . .
P2 P 1.44110(5) -0.27977(5) -0.02237(4) 0.0280(2) Uani 1 1 d . . . . .
P3 P 1.38392(5) -0.25664(4) -0.16072(3) 0.0220(2) Uani 1 1 d . . . . .
P4 P 1.23552(5) -0.24596(4) -0.19317(3) 0.0218(2) Uani 1 1 d . . . . .
P5 P 1.10559(5) -0.27793(4) -0.09031(4) 0.0243(2) Uani 1 1 d . . . . .
P6 P 1.14878(5) -0.27027(4) 0.02489(4) 0.0257(2) Uani 1 1 d . . . . .
O1 O 1.2464(2) -0.68721(14) 0.05599(13) 0.0816(13) Uani 1 1 d . . . . .
O2 O 1.40373(19) 0.14767(16) -0.17247(16) 0.0697(10) Uani 1 1 d . U . . .
N1 N 1.2306(3) -0.67007(17) -0.03111(16) 0.0905(19) Uani 1 1 d . . . . .
H1A H 1.2207 -0.6904 -0.0609 0.109 Uiso 1 1 calc R U . . .
N2 N 1.2284(2) -0.77312(16) 0.00162(14) 0.0593(12) Uani 1 1 d . . . . .
H2A H 1.2228 -0.7832 -0.0319 0.071 Uiso 1 1 calc R U . . .
N3 N 1.2898(2) 0.13352(16) -0.14160(14) 0.0599(12) Uani 1 1 d . . . . .
H3A H 1.2505 0.1550 -0.1418 0.072 Uiso 1 1 calc R U . . .
N4 N 1.3406(2) 0.23650(18) -0.14518(19) 0.0715(14) Uani 1 1 d . . . . .
H4A H 1.2990 0.2488 -0.1370 0.086 Uiso 1 1 calc R U . . .
C1 C 1.4166(2) -0.30158(18) 0.04435(14) 0.0321(9) Uani 1 1 d . . . . .
H1B H 1.4548 -0.2909 0.0696 0.039 Uiso 1 1 calc R U . . .
H1C H 1.4079 -0.3492 0.0463 0.039 Uiso 1 1 calc R U . . .
C2 C 1.32202(18) -0.21238(16) -0.20247(13) 0.0257(8) Uani 1 1 d . . . . .
H2B H 1.3343 -0.2167 -0.2398 0.031 Uiso 1 1 calc R U . . .
H2C H 1.3228 -0.1654 -0.1932 0.031 Uiso 1 1 calc R U . . .
C3 C 1.09498(19) -0.31324(17) -0.02467(14) 0.0273(8) Uani 1 1 d . . . . .
H3B H 1.0461 -0.3102 -0.0152 0.033 Uiso 1 1 calc R U . . .
H3C H 1.1079 -0.3601 -0.0252 0.033 Uiso 1 1 calc R U . . .
C4 C 1.27361(18) -0.34060(17) -0.06351(14) 0.0274(8) Uani 1 1 d . . . . .
C5 C 1.26366(18) -0.39753(17) -0.05527(14) 0.0265(8) Uani 1 1 d . . . . .
C6 C 1.27250(18) -0.18598(17) -0.06233(14) 0.0266(8) Uani 1 1 d . . . . .
C7 C 1.27588(18) -0.13041(17) -0.07727(13) 0.0259(8) Uani 1 1 d . . . . .
C34 C 1.32539(19) -0.29525(19) 0.12621(14) 0.0330(9) Uani 1 1 d . . . . .
C35 C 1.3172(2) -0.3627(2) 0.12828(16) 0.0397(10) Uani 1 1 d . . . . .
H35 H 1.3162 -0.3875 0.0967 0.048 Uiso 1 1 calc R U . . .
C36 C 1.3103(2) -0.3941(2) 0.17643(19) 0.0524(12) Uani 1 1 d . . . . .
H36 H 1.3054 -0.4402 0.1775 0.063 Uiso 1 1 calc R U . . .
C37 C 1.3106(3) -0.3592(3) 0.22188(18) 0.0595(14) Uani 1 1 d . . . . .
H37 H 1.3069 -0.3809 0.2547 0.071 Uiso 1 1 calc R U . . .
C38 C 1.3163(3) -0.2915(3) 0.22007(17) 0.0574(13) Uani 1 1 d . . . . .
H38 H 1.3145 -0.2667 0.2516 0.069 Uiso 1 1 calc R U . . .
C39 C 1.3246(2) -0.2599(2) 0.17276(16) 0.0440(11) Uani 1 1 d . . . . .
H39 H 1.3297 -0.2137 0.1720 0.053 Uiso 1 1 calc R U . . .
C40 C 1.36931(19) -0.17483(17) 0.07856(14) 0.0303(8) Uani 1 1 d . . . . .
C45 C 1.33093(19) -0.12202(18) 0.06030(15) 0.0332(9) Uani 1 1 d . . . . .
H45 H 1.2890 -0.1293 0.0409 0.040 Uiso 1 1 calc R U . . .
C44 C 1.3532(2) -0.05830(19) 0.07019(17) 0.0434(10) Uani 1 1 d . . . . .
H44 H 1.3266 -0.0224 0.0573 0.052 Uiso 1 1 calc R U . . .
C43 C 1.4135(2) -0.0474(2) 0.09854(17) 0.0433(11) Uani 1 1 d . . . . .
H43 H 1.4286 -0.0040 0.1055 0.052 Uiso 1 1 calc R U . . .
C42 C 1.4520(2) -0.0998(2) 0.11684(18) 0.0465(11) Uani 1 1 d . . . . .
H42 H 1.4938 -0.0922 0.1363 0.056 Uiso 1 1 calc R U . . .
C41 C 1.4308(2) -0.1626(2) 0.10728(16) 0.0415(10) Uani 1 1 d . . . . .
H41 H 1.4579 -0.1981 0.1202 0.050 Uiso 1 1 calc R U . . .
C52 C 1.4974(2) -0.3473(2) -0.03826(15) 0.0397(10) Uani 1 1 d . . . . .
C57 C 1.5658(2) -0.3412(3) -0.05204(17) 0.0529(13) Uani 1 1 d . . . . .
H57 H 1.5874 -0.2996 -0.0503 0.063 Uiso 1 1 calc R U . . .
C56 C 1.6028(3) -0.3949(3) -0.0683(2) 0.088(2) Uani 1 1 d . . . . .
H56 H 1.6494 -0.3897 -0.0776 0.105 Uiso 1 1 calc R U . . .
C55 C 1.5730(4) -0.4548(3) -0.0710(2) 0.087(2) Uani 1 1 d . . . . .
H55 H 1.5989 -0.4913 -0.0824 0.105 Uiso 1 1 calc R U . . .
C54 C 1.5053(4) -0.4634(3) -0.0573(2) 0.0732(18) Uani 1 1 d . . . . .
H54 H 1.4848 -0.5055 -0.0586 0.088 Uiso 1 1 calc R U . . .
C53 C 1.4677(3) -0.4092(2) -0.04138(16) 0.0516(12) Uani 1 1 d . . . . .
H53 H 1.4209 -0.4146 -0.0325 0.062 Uiso 1 1 calc R U . . .
C46 C 1.49572(19) -0.20834(19) -0.01256(14) 0.0309(8) Uani 1 1 d . . . . .
C47 C 1.4732(2) -0.14948(18) -0.03366(14) 0.0328(9) Uani 1 1 d . . . . .
H47 H 1.4310 -0.1480 -0.0537 0.039 Uiso 1 1 calc R U . . .
C48 C 1.5109(2) -0.0928(2) -0.02617(16) 0.0422(10) Uani 1 1 d . . . . .
H48 H 1.4945 -0.0527 -0.0408 0.051 Uiso 1 1 calc R U . . .
C49 C 1.5726(2) -0.0943(2) 0.00267(17) 0.0495(12) Uani 1 1 d . . . . .
H49 H 1.5989 -0.0555 0.0075 0.059 Uiso 1 1 calc R U . . .
C50 C 1.5953(2) -0.1518(3) 0.02403(17) 0.0525(12) Uani 1 1 d . . . . .
H50 H 1.6379 -0.1527 0.0434 0.063 Uiso 1 1 calc R U . . .
C51 C 1.5576(2) -0.2088(2) 0.01805(15) 0.0423(10) Uani 1 1 d . . . . .
H51 H 1.5732 -0.2480 0.0345 0.051 Uiso 1 1 calc R U . . .
C64 C 1.46307(18) -0.21007(17) -0.16755(13) 0.0258(8) Uani 1 1 d . . . . .
C65 C 1.4653(2) -0.14524(18) -0.18373(15) 0.0343(9) Uani 1 1 d . . . . .
H65 H 1.4246 -0.1248 -0.1974 0.041 Uiso 1 1 calc R U . . .
C66 C 1.5267(2) -0.1100(2) -0.18015(18) 0.0476(11) Uani 1 1 d . . . . .
H66 H 1.5274 -0.0655 -0.1910 0.057 Uiso 1 1 calc R U . . .
C67 C 1.5860(2) -0.1392(2) -0.16099(16) 0.0427(11) Uani 1 1 d . . . . .
H67 H 1.6276 -0.1148 -0.1584 0.051 Uiso 1 1 calc R U . . .
C68 C 1.5851(2) -0.2030(2) -0.14574(16) 0.0401(10) Uani 1 1 d . . . . .
H68 H 1.6264 -0.2232 -0.1329 0.048 Uiso 1 1 calc R U . . .
C69 C 1.5244(2) -0.23867(19) -0.14877(15) 0.0328(9) Uani 1 1 d . . . . .
H69 H 1.5245 -0.2831 -0.1379 0.039 Uiso 1 1 calc R U . . .
C58 C 1.39790(17) -0.33280(17) -0.19650(14) 0.0251(8) Uani 1 1 d . . . . .
C63 C 1.4118(2) -0.33325(19) -0.24920(15) 0.0349(9) Uani 1 1 d . . . . .
H63 H 1.4173 -0.2932 -0.2675 0.042 Uiso 1 1 calc R U . . .
C62 C 1.4177(2) -0.3920(2) -0.27560(17) 0.0454(11) Uani 1 1 d . . . . .
H62 H 1.4272 -0.3921 -0.3120 0.054 Uiso 1 1 calc R U . . .
C61 C 1.4100(2) -0.4495(2) -0.24985(19) 0.0455(11) Uani 1 1 d . . . . .
H61 H 1.4138 -0.4897 -0.2683 0.055 Uiso 1 1 calc R U . . .
C60 C 1.3968(2) -0.4498(2) -0.19709(19) 0.0495(12) Uani 1 1 d . . . . .
H60 H 1.3923 -0.4901 -0.1790 0.059 Uiso 1 1 calc R U . . .
C59 C 1.3899(2) -0.39162(18) -0.17037(16) 0.0381(10) Uani 1 1 d . . . . .
H59 H 1.3797 -0.3919 -0.1341 0.046 Uiso 1 1 calc R U . . .
C76 C 1.22946(17) -0.31644(16) -0.23752(14) 0.0249(8) Uani 1 1 d . . . . .
C77 C 1.2364(2) -0.31095(19) -0.29125(15) 0.0354(9) Uani 1 1 d . . . . .
H77 H 1.2453 -0.2693 -0.3062 0.042 Uiso 1 1 calc R U . . .
C78 C 1.2307(2) -0.3648(2) -0.32339(17) 0.0452(11) Uani 1 1 d . . . . .
H78 H 1.2352 -0.3604 -0.3603 0.054 Uiso 1 1 calc R U . . .
C79 C 1.2185(2) -0.4254(2) -0.30175(18) 0.0467(11) Uani 1 1 d . . . . .
H79 H 1.2154 -0.4629 -0.3238 0.056 Uiso 1 1 calc R U . . .
C80 C 1.2109(2) -0.4319(2) -0.24906(18) 0.0476(11) Uani 1 1 d . . . . .
H80 H 1.2015 -0.4736 -0.2345 0.057 Uiso 1 1 calc R U . . .
C81 C 1.2169(2) -0.37724(17) -0.21637(16) 0.0376(10) Uani 1 1 d . . . . .
H81 H 1.2122 -0.3819 -0.1795 0.045 Uiso 1 1 calc R U . . .
C70 C 1.18097(18) -0.18477(16) -0.22640(13) 0.0246(8) Uani 1 1 d . . . . .
C71 C 1.1953(2) -0.11874(17) -0.22110(14) 0.0309(9) Uani 1 1 d . . . . .
H71 H 1.2357 -0.1053 -0.2020 0.037 Uiso 1 1 calc R U . . .
C72 C 1.1514(2) -0.07152(18) -0.24342(15) 0.0365(9) Uani 1 1 d . . . . .
H72 H 1.1618 -0.0264 -0.2394 0.044 Uiso 1 1 calc R U . . .
C73 C 1.0932(2) -0.09087(19) -0.27123(15) 0.0372(10) Uani 1 1 d . . . . .
H73 H 1.0634 -0.0589 -0.2868 0.045 Uiso 1 1 calc R U . . .
C74 C 1.0774(2) -0.15620(19) -0.27679(16) 0.0379(10) Uani 1 1 d . . . . .
H74 H 1.0368 -0.1691 -0.2958 0.045 Uiso 1 1 calc R U . . .
C75 C 1.12095(19) -0.20318(18) -0.25456(14) 0.0305(8) Uani 1 1 d . . . . .
H75 H 1.1099 -0.2482 -0.2585 0.037 Uiso 1 1 calc R U . . .
C82 C 1.05674(18) -0.33809(17) -0.12963(14) 0.0273(8) Uani 1 1 d . . . . .
C83 C 1.0792(2) -0.40221(19) -0.12899(16) 0.0396(10) Uani 1 1 d . . . . .
H83 H 1.1195 -0.4135 -0.1089 0.047 Uiso 1 1 calc R U . . .
C84 C 1.0442(2) -0.4501(2) -0.15698(17) 0.0461(11) Uani 1 1 d . . . . .
H84 H 1.0609 -0.4937 -0.1566 0.055 Uiso 1 1 calc R U . . .
C85 C 0.9850(2) -0.43477(19) -0.18552(16) 0.0428(11) Uani 1 1 d . . . . .
H85 H 0.9604 -0.4680 -0.2043 0.051 Uiso 1 1 calc R U . . .
C86 C 0.9614(2) -0.3717(2) -0.18694(19) 0.0513(12) Uani 1 1 d . . . . .
H86 H 0.9204 -0.3609 -0.2065 0.062 Uiso 1 1 calc R U . . .
C87 C 0.9981(2) -0.32317(19) -0.15928(17) 0.0436(11) Uani 1 1 d . . . . .
H87 H 0.9824 -0.2792 -0.1609 0.052 Uiso 1 1 calc R U . . .
C88 C 1.05299(18) -0.20409(17) -0.09279(14) 0.0270(8) Uani 1 1 d . . . . .
C93 C 0.98816(19) -0.20062(19) -0.07125(16) 0.0353(9) Uani 1 1 d . . . . .
H93 H 0.9692 -0.2380 -0.0549 0.042 Uiso 1 1 calc R U . . .
C92 C 0.9514(2) -0.1428(2) -0.07370(16) 0.0399(10) Uani 1 1 d . . . . .
H92 H 0.9077 -0.1403 -0.0582 0.048 Uiso 1 1 calc R U . . .
C91 C 0.9780(2) -0.08830(19) -0.09872(16) 0.0375(10) Uani 1 1 d . . . . .
H91 H 0.9521 -0.0489 -0.1009 0.045 Uiso 1 1 calc R U . . .
C90 C 1.0416(2) -0.09182(18) -0.12023(15) 0.0333(9) Uani 1 1 d . . . . .
H90 H 1.0600 -0.0548 -0.1375 0.040 Uiso 1 1 calc R U . . .
C89 C 1.07929(19) -0.14961(17) -0.11675(14) 0.0286(8) Uani 1 1 d . . . . .
H89 H 1.1238 -0.1515 -0.1311 0.034 Uiso 1 1 calc R U . . .
C100 C 1.0959(2) -0.19944(17) 0.03906(14) 0.0306(8) Uani 1 1 d . . . . .
C105 C 1.0329(2) -0.2052(2) 0.06282(17) 0.0437(11) Uani 1 1 d . . . . .
H105 H 1.0187 -0.2468 0.0750 0.052 Uiso 1 1 calc R U . . .
C104 C 0.9901(3) -0.1513(2) 0.06917(18) 0.0540(13) Uani 1 1 d . . . . .
H104 H 0.9466 -0.1563 0.0848 0.065 Uiso 1 1 calc R U . . .
C103 C 1.0113(3) -0.0912(2) 0.05262(18) 0.0510(12) Uani 1 1 d . . . . .
H103 H 0.9827 -0.0542 0.0573 0.061 Uiso 1 1 calc R U . . .
C102 C 1.0738(2) -0.08385(19) 0.02928(17) 0.0452(11) Uani 1 1 d . . . . .
H102 H 1.0878 -0.0418 0.0179 0.054 Uiso 1 1 calc R U . . .
C101 C 1.1164(2) -0.13753(17) 0.02229(15) 0.0351(9) Uani 1 1 d . . . . .
H101 H 1.1594 -0.1322 0.0061 0.042 Uiso 1 1 calc R U . . .
C94 C 1.13830(19) -0.32119(17) 0.08345(14) 0.0291(8) Uani 1 1 d . . . . .
C95 C 1.1246(2) -0.38756(19) 0.08044(16) 0.0390(10) Uani 1 1 d . . . . .
H95 H 1.1184 -0.4079 0.0470 0.047 Uiso 1 1 calc R U . . .
C96 C 1.1200(2) -0.4244(2) 0.12589(19) 0.0522(12) Uani 1 1 d . . . . .
H96 H 1.1110 -0.4699 0.1234 0.063 Uiso 1 1 calc R U . . .
C97 C 1.1282(2) -0.3958(2) 0.17431(18) 0.0484(11) Uani 1 1 d . . . . .
H97 H 1.1235 -0.4210 0.2054 0.058 Uiso 1 1 calc R U . . .
C98 C 1.1435(2) -0.3302(2) 0.17767(17) 0.0466(11) Uani 1 1 d . . . . .
H98 H 1.1505 -0.3104 0.2112 0.056 Uiso 1 1 calc R U . . .
C99 C 1.1487(2) -0.2933(2) 0.13290(15) 0.0391(10) Uani 1 1 d . . . . .
H99 H 1.1596 -0.2482 0.1358 0.047 Uiso 1 1 calc R U . . .
C10 C 1.2540(2) -0.46658(17) -0.04812(15) 0.0308(9) Uani 1 1 d . . . . .
C11 C 1.2436(3) -0.5082(2) -0.09119(18) 0.0631(15) Uani 1 1 d . . . . .
H11 H 1.2440 -0.4909 -0.1258 0.076 Uiso 1 1 calc R U . . .
C12 C 1.2330(3) -0.5740(2) -0.0840(2) 0.0674(16) Uani 1 1 d . . . . .
H12 H 1.2219 -0.6007 -0.1137 0.081 Uiso 1 1 calc R U . . .
C13 C 1.2380(3) -0.6023(2) -0.03423(17) 0.0583(14) Uani 1 1 d . . . . .
C14 C 1.2418(2) -0.56121(19) 0.00762(17) 0.0477(12) Uani 1 1 d . . . . .
H14 H 1.2394 -0.5786 0.0422 0.057 Uiso 1 1 calc R U . . .
C15 C 1.2489(2) -0.49414(18) 0.00098(16) 0.0409(10) Uani 1 1 d . . . . .
H15 H 1.2503 -0.4666 0.0311 0.049 Uiso 1 1 calc R U . . .
C8 C 1.2371(3) -0.7087(2) 0.01272(17) 0.0491(12) Uani 1 1 d . . . . .
C16 C 1.2274(2) -0.82548(17) 0.03691(16) 0.0365(9) Uani 1 1 d . . . . .
C17 C 1.2213(2) -0.88738(18) 0.01508(17) 0.0408(10) Uani 1 1 d . . . . .
H17 H 1.2216 -0.8924 -0.0221 0.049 Uiso 1 1 calc R U . . .
C18 C 1.2147(2) -0.94216(18) 0.04681(19) 0.0406(10) Uani 1 1 d . . . . .
H18 H 1.2097 -0.9843 0.0314 0.049 Uiso 1 1 calc R U . . .
C19 C 1.2156(2) -0.93515(19) 0.10086(18) 0.0418(11) Uani 1 1 d . . . . .
H19 H 1.2116 -0.9724 0.1229 0.050 Uiso 1 1 calc R U . . .
C20 C 1.22217(19) -0.87372(18) 0.12255(17) 0.0370(10) Uani 1 1 d . . . . .
H20 H 1.2227 -0.8689 0.1597 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2280(2) -0.81878(19) 0.09114(16) 0.0393(10) Uani 1 1 d . . . . .
H21 H 1.2323 -0.7767 0.1067 0.047 Uiso 1 1 calc R U . . .
C22 C 1.27931(19) -0.06354(16) -0.09509(13) 0.0261(8) Uani 1 1 d . . . . .
C27 C 1.2216(2) -0.02405(19) -0.09821(16) 0.0394(10) Uani 1 1 d . . . . .
H27 H 1.1782 -0.0410 -0.0886 0.047 Uiso 1 1 calc R U . . .
C26 C 1.2265(3) 0.0404(2) -0.11528(18) 0.0525(13) Uani 1 1 d . . . . .
H26 H 1.1862 0.0667 -0.1175 0.063 Uiso 1 1 calc R U . . .
C25 C 1.2893(3) 0.0670(2) -0.12909(16) 0.0492(12) Uani 1 1 d . . . . .
C24 C 1.3459(3) 0.0276(2) -0.12698(18) 0.0507(12) Uani 1 1 d . . . . .
H24 H 1.3890 0.0443 -0.1374 0.061 Uiso 1 1 calc R U . . .
C23 C 1.3413(2) -0.03590(18) -0.10990(16) 0.0381(10) Uani 1 1 d . . . . .
H23 H 1.3818 -0.0619 -0.1081 0.046 Uiso 1 1 calc R U . . .
C9 C 1.3528(3) 0.1698(2) -0.1546(2) 0.0607(14) Uani 1 1 d . U . . .
C28 C 1.3924(3) 0.2843(2) -0.1484(2) 0.0652(16) Uani 1 1 d . . . . .
C33 C 1.3815(3) 0.3400(3) -0.1203(3) 0.087(2) Uani 1 1 d . . . . .
H33 H 1.3419 0.3426 -0.0994 0.104 Uiso 1 1 calc R U . . .
C32 C 1.4256(4) 0.3925(3) -0.1211(3) 0.100(2) Uani 1 1 d . . . . .
H32 H 1.4164 0.4304 -0.1009 0.120 Uiso 1 1 calc R U . . .
C31 C 1.4817(4) 0.3901(3) -0.1504(3) 0.0826(19) Uani 1 1 d . . . . .
H31 H 1.5127 0.4260 -0.1514 0.099 Uiso 1 1 calc R U . . .
C30 C 1.4929(3) 0.3353(3) -0.1785(2) 0.0740(17) Uani 1 1 d . . . . .
H30 H 1.5321 0.3333 -0.1999 0.089 Uiso 1 1 calc R U . . .
C29 C 1.4488(3) 0.2814(3) -0.1772(3) 0.0708(16) Uani 1 1 d . . . . .
H29 H 1.4587 0.2430 -0.1966 0.085 Uiso 1 1 calc R U . . .
O1S O 1.2242(3) 0.06249(19) -0.29479(17) 0.0960(14) Uani 1 1 d . . . . .
C106 C 1.3308(4) 0.0098(3) -0.2695(3) 0.104(2) Uani 1 1 d . . . . .
H1SA H 1.3802 0.0176 -0.2636 0.157 Uiso 1 1 calc R U . . .
H1SB H 1.3111 -0.0062 -0.2370 0.157 Uiso 1 1 calc R U . . .
H1SC H 1.3239 -0.0230 -0.2973 0.157 Uiso 1 1 calc R U . . .
C107 C 1.2961(3) 0.0721(3) -0.2858(2) 0.0769(17) Uani 1 1 d . . . . .
H2SA H 1.3037 0.1054 -0.2579 0.092 Uiso 1 1 calc R U . . .
H2SB H 1.3166 0.0886 -0.3184 0.092 Uiso 1 1 calc R U . . .
C108 C 1.1898(4) 0.1162(3) -0.3142(3) 0.113(3) Uani 1 1 d . . . . .
H4SA H 1.2080 0.1288 -0.3486 0.136 Uiso 1 1 calc R U . . .
H4SB H 1.1962 0.1535 -0.2897 0.136 Uiso 1 1 calc R U . . .
C109 C 1.1145(4) 0.0991(4) -0.3202(4) 0.131(3) Uani 1 1 d . . . . .
H5SA H 1.0889 0.1370 -0.3340 0.197 Uiso 1 1 calc R U . . .
H5SB H 1.1087 0.0623 -0.3446 0.197 Uiso 1 1 calc R U . . .
H5SC H 1.0970 0.0870 -0.2858 0.197 Uiso 1 1 calc R U . . .
F1 F 1.2099(2) 0.23242(15) -0.10636(14) 0.0967(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.067(4) . ?
Cu1 P6 2.2770(12) . ?
Cu1 P1 2.2959(13) . ?
Cu1 C4 2.320(4) . ?
Cu1 Cu2 2.6028(10) . ?
Cu1 Cu3 2.6618(9) . ?
Cu2 C4 2.078(4) . ?
Cu2 P3 2.2704(11) . ?
Cu2 P2 2.2749(12) . ?
Cu2 C6 2.282(4) . ?
Cu2 Cu3 2.5769(8) . ?
Cu3 C4 2.148(4) . ?
Cu3 C6 2.210(3) . ?
Cu3 P5 2.2637(11) . ?
Cu3 P4 2.2804(11) . ?
P1 C40 1.821(4) . ?
P1 C34 1.832(4) . ?
P1 C1 1.840(4) . ?
P2 C52 1.815(4) . ?
P2 C46 1.818(4) . ?
P2 C1 1.832(4) . ?
P3 C2 1.819(3) . ?
P3 C64 1.822(4) . ?
P3 C58 1.829(3) . ?
P4 C70 1.829(3) . ?
P4 C76 1.832(3) . ?
P4 C2 1.838(4) . ?
P5 C88 1.824(4) . ?
P5 C82 1.831(4) . ?
P5 C3 1.836(4) . ?
P6 C100 1.819(4) . ?
P6 C94 1.834(4) . ?
P6 C3 1.835(4) . ?
O1 C8 1.193(5) . ?
O2 C9 1.192(6) . ?
N1 C8 1.369(5) . ?
N1 C13 1.395(5) . ?
N2 C8 1.356(5) . ?
N2 C16 1.398(5) . ?
N3 C25 1.398(5) . ?
N3 C9 1.478(7) . ?
N4 C28 1.406(7) . ?
N4 C9 1.407(6) . ?
C4 C5 1.200(5) . ?
C5 C10 1.437(5) . ?
C6 C7 1.201(5) . ?
C7 C22 1.443(5) . ?
C34 C39 1.387(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.393(6) . ?
C36 C37 1.358(6) . ?
C37 C38 1.391(7) . ?
C38 C39 1.379(6) . ?
C40 C45 1.384(5) . ?
C40 C41 1.401(5) . ?
C45 C44 1.393(5) . ?
C44 C43 1.374(6) . ?
C43 C42 1.379(6) . ?
C42 C41 1.368(6) . ?
C52 C57 1.392(6) . ?
C52 C53 1.393(6) . ?
C57 C56 1.382(7) . ?
C56 C55 1.357(9) . ?
C55 C54 1.383(9) . ?
C54 C53 1.395(6) . ?
C46 C47 1.383(5) . ?
C46 C51 1.410(5) . ?
C47 C48 1.382(5) . ?
C48 C49 1.385(6) . ?
C49 C50 1.362(6) . ?
C50 C51 1.383(6) . ?
C64 C65 1.390(5) . ?
C64 C69 1.398(5) . ?
C65 C66 1.394(5) . ?
C66 C67 1.374(6) . ?
C67 C68 1.363(6) . ?
C68 C69 1.387(5) . ?
C58 C63 1.376(5) . ?
C58 C59 1.386(5) . ?
C63 C62 1.384(5) . ?
C62 C61 1.357(6) . ?
C61 C60 1.374(6) . ?
C60 C59 1.378(5) . ?
C76 C81 1.380(5) . ?
C76 C77 1.382(5) . ?
C77 C78 1.374(5) . ?
C78 C79 1.380(6) . ?
C79 C80 1.359(6) . ?
C80 C81 1.395(5) . ?
C70 C71 1.385(5) . ?
C70 C75 1.400(5) . ?
C71 C72 1.396(5) . ?
C72 C73 1.374(6) . ?
C73 C74 1.377(5) . ?
C74 C75 1.388(5) . ?
C82 C87 1.379(5) . ?
C82 C83 1.382(5) . ?
C83 C84 1.377(5) . ?
C84 C85 1.375(6) . ?
C85 C86 1.370(6) . ?
C86 C87 1.398(5) . ?
C88 C89 1.377(5) . ?
C88 C93 1.392(5) . ?
C93 C92 1.381(5) . ?
C92 C91 1.392(6) . ?
C91 C90 1.370(5) . ?
C90 C89 1.392(5) . ?
C100 C105 1.387(5) . ?
C100 C101 1.398(5) . ?
C105 C104 1.394(6) . ?
C104 C103 1.367(6) . ?
C103 C102 1.377(6) . ?
C102 C101 1.390(5) . ?
C94 C95 1.385(5) . ?
C94 C99 1.389(5) . ?
C95 C96 1.384(6) . ?
C96 C97 1.368(6) . ?
C97 C98 1.376(6) . ?
C98 C99 1.372(5) . ?
C10 C15 1.376(5) . ?
C10 C11 1.397(6) . ?
C11 C12 1.375(6) . ?
C12 C13 1.393(6) . ?
C13 C14 1.357(6) . ?
C14 C15 1.390(5) . ?
C16 C21 1.385(6) . ?
C16 C17 1.386(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.381(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.385(5) . ?
C22 C27 1.383(5) . ?
C22 C23 1.393(5) . ?
C27 C26 1.392(6) . ?
C26 C25 1.391(7) . ?
C25 C24 1.363(6) . ?
C24 C23 1.374(5) . ?
C28 C29 1.341(8) . ?
C28 C33 1.366(7) . ?
C33 C32 1.376(7) . ?
C32 C31 1.341(9) . ?
C31 C30 1.353(8) . ?
C30 C29 1.398(7) . ?
O1S C108 1.368(7) . ?
O1S C107 1.423(7) . ?
C106 C107 1.495(8) . ?
C108 C109 1.507(10) . ?

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
C6 Cu1 P6 119.02(10) . . ?
C6 Cu1 P1 114.77(10) . . ?
P6 Cu1 P1 111.96(4) . . ?
C6 Cu1 C4 92.09(13) . . ?
P6 Cu1 C4 105.36(9) . . ?
P1 Cu1 C4 111.17(9) . . ?
C6 Cu1 Cu2 57.13(10) . . ?
P6 Cu1 Cu2 150.73(3) . . ?
P1 Cu1 Cu2 93.47(3) . . ?
C4 Cu1 Cu2 49.52(9) . . ?
C6 Cu1 Cu3 53.96(10) . . ?
P6 Cu1 Cu3 94.71(4) . . ?
P1 Cu1 Cu3 151.99(3) . . ?
C4 Cu1 Cu3 50.51(9) . . ?
Cu2 Cu1 Cu3 58.60(2) . . ?
C4 Cu2 P3 118.70(10) . . ?
C4 Cu2 P2 111.83(10) . . ?
P3 Cu2 P2 108.30(4) . . ?
C4 Cu2 C6 92.91(13) . . ?
P3 Cu2 C6 107.01(9) . . ?
P2 Cu2 C6 117.80(9) . . ?
C4 Cu2 Cu3 53.68(10) . . ?
P3 Cu2 Cu3 93.69(4) . . ?
P2 Cu2 Cu3 157.99(3) . . ?
C6 Cu2 Cu3 53.69(9) . . ?
C4 Cu2 Cu1 58.14(10) . . ?
P3 Cu2 Cu1 152.62(3) . . ?
P2 Cu2 Cu1 96.84(3) . . ?
C6 Cu2 Cu1 49.53(9) . . ?
Cu3 Cu2 Cu1 61.85(2) . . ?
C4 Cu3 C6 93.06(14) . . ?
C4 Cu3 P5 107.23(10) . . ?
C6 Cu3 P5 116.10(10) . . ?
C4 Cu3 P4 121.97(10) . . ?
C6 Cu3 P4 106.40(10) . . ?
P5 Cu3 P4 111.32(5) . . ?
C4 Cu3 Cu2 51.20(10) . . ?
C6 Cu3 Cu2 56.31(9) . . ?
P5 Cu3 Cu2 151.95(3) . . ?
P4 Cu3 Cu2 96.44(4) . . ?
C4 Cu3 Cu1 56.47(10) . . ?
C6 Cu3 Cu1 49.14(9) . . ?
P5 Cu3 Cu1 94.42(4) . . ?
P4 Cu3 Cu1 151.73(3) . . ?
Cu2 Cu3 Cu1 59.56(3) . . ?
C40 P1 C34 104.39(17) . . ?
C40 P1 C1 104.45(18) . . ?
C34 P1 C1 98.46(17) . . ?
C40 P1 Cu1 111.83(13) . . ?
C34 P1 Cu1 123.43(13) . . ?
C1 P1 Cu1 112.10(13) . . ?
C52 P2 C46 106.8(2) . . ?
C52 P2 C1 101.40(17) . . ?
C46 P2 C1 103.71(17) . . ?
C52 P2 Cu2 114.22(14) . . ?
C46 P2 Cu2 117.60(13) . . ?
C1 P2 Cu2 111.43(13) . . ?
C2 P3 C64 103.18(16) . . ?
C2 P3 C58 103.89(16) . . ?
C64 P3 C58 104.96(16) . . ?
C2 P3 Cu2 112.26(12) . . ?
C64 P3 Cu2 116.23(11) . . ?
C58 P3 Cu2 114.93(12) . . ?
C70 P4 C76 103.28(16) . . ?
C70 P4 C2 101.73(15) . . ?
C76 P4 C2 104.79(16) . . ?
C70 P4 Cu3 117.84(12) . . ?
C76 P4 Cu3 116.92(12) . . ?
C2 P4 Cu3 110.48(12) . . ?
C88 P5 C82 104.95(17) . . ?
C88 P5 C3 106.11(17) . . ?
C82 P5 C3 99.22(16) . . ?
C88 P5 Cu3 116.44(12) . . ?
C82 P5 Cu3 117.97(12) . . ?
C3 P5 Cu3 110.26(12) . . ?
C100 P6 C94 102.30(17) . . ?
C100 P6 C3 101.81(17) . . ?
C94 P6 C3 102.09(16) . . ?
C100 P6 Cu1 119.60(12) . . ?
C94 P6 Cu1 118.32(12) . . ?
C3 P6 Cu1 110.21(12) . . ?
C8 N1 C13 127.8(4) . . ?
C8 N2 C16 127.9(4) . . ?
C25 N3 C9 123.4(4) . . ?
C28 N4 C9 122.7(5) . . ?
P2 C1 P1 110.43(19) . . ?
P3 C2 P4 109.18(17) . . ?
P6 C3 P5 110.93(17) . . ?
C5 C4 Cu2 145.6(3) . . ?
C5 C4 Cu3 134.8(3) . . ?
Cu2 C4 Cu3 75.12(12) . . ?
C5 C4 Cu1 126.1(3) . . ?
Cu2 C4 Cu1 72.33(11) . . ?
Cu3 C4 Cu1 73.01(11) . . ?
C4 C5 C10 176.6(4) . . ?
C7 C6 Cu1 152.3(3) . . ?
C7 C6 Cu3 124.4(3) . . ?
Cu1 C6 Cu3 76.90(12) . . ?
C7 C6 Cu2 127.8(3) . . ?
Cu1 C6 Cu2 73.34(11) . . ?
Cu3 C6 Cu2 70.00(10) . . ?
C6 C7 C22 179.5(4) . . ?
C39 C34 C35 118.7(4) . . ?
C39 C34 P1 122.6(3) . . ?
C35 C34 P1 118.7(3) . . ?
C34 C35 C36 120.4(4) . . ?
C37 C36 C35 120.6(4) . . ?
C36 C37 C38 119.5(4) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 C34 120.4(4) . . ?
C45 C40 C41 118.4(3) . . ?
C45 C40 P1 118.3(3) . . ?
C41 C40 P1 123.3(3) . . ?
C40 C45 C44 120.6(4) . . ?
C43 C44 C45 120.0(4) . . ?
C44 C43 C42 119.7(4) . . ?
C41 C42 C43 120.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C57 C52 C53 117.6(4) . . ?
C57 C52 P2 125.2(4) . . ?
C53 C52 P2 116.9(3) . . ?
C56 C57 C52 121.0(5) . . ?
C55 C56 C57 120.5(6) . . ?
C56 C55 C54 120.6(5) . . ?
C55 C54 C53 119.0(6) . . ?
C52 C53 C54 121.2(5) . . ?
C47 C46 C51 118.2(4) . . ?
C47 C46 P2 118.0(3) . . ?
C51 C46 P2 123.6(3) . . ?
C48 C47 C46 121.1(4) . . ?
C47 C48 C49 120.0(4) . . ?
C50 C49 C48 119.6(4) . . ?
C49 C50 C51 121.3(4) . . ?
C50 C51 C46 119.7(4) . . ?
C65 C64 C69 117.8(3) . . ?
C65 C64 P3 124.2(3) . . ?
C69 C64 P3 117.5(3) . . ?
C64 C65 C66 120.6(4) . . ?
C67 C66 C65 120.3(4) . . ?
C68 C67 C66 120.0(4) . . ?
C67 C68 C69 120.5(4) . . ?
C68 C69 C64 120.9(4) . . ?
C63 C58 C59 119.3(3) . . ?
C63 C58 P3 121.8(3) . . ?
C59 C58 P3 118.7(3) . . ?
C58 C63 C62 120.0(4) . . ?
C61 C62 C63 120.5(4) . . ?
C62 C61 C60 120.0(4) . . ?
C61 C60 C59 120.2(4) . . ?
C60 C59 C58 119.9(4) . . ?
C81 C76 C77 118.9(3) . . ?
C81 C76 P4 118.6(3) . . ?
C77 C76 P4 122.6(3) . . ?
C78 C77 C76 120.9(4) . . ?
C77 C78 C79 119.7(4) . . ?
C80 C79 C78 120.4(4) . . ?
C79 C80 C81 120.0(4) . . ?
C76 C81 C80 120.1(4) . . ?
C71 C70 C75 118.3(3) . . ?
C71 C70 P4 120.7(3) . . ?
C75 C70 P4 120.8(3) . . ?
C70 C71 C72 121.1(4) . . ?
C73 C72 C71 119.5(4) . . ?
C72 C73 C74 120.6(4) . . ?
C73 C74 C75 120.0(4) . . ?
C74 C75 C70 120.5(3) . . ?
C87 C82 C83 118.1(3) . . ?
C87 C82 P5 123.6(3) . . ?
C83 C82 P5 118.3(3) . . ?
C84 C83 C82 121.2(4) . . ?
C85 C84 C83 120.1(4) . . ?
C86 C85 C84 120.1(4) . . ?
C85 C86 C87 119.4(4) . . ?
C82 C87 C86 121.1(4) . . ?
C89 C88 C93 119.1(3) . . ?
C89 C88 P5 118.0(3) . . ?
C93 C88 P5 122.8(3) . . ?
C92 C93 C88 119.9(4) . . ?
C93 C92 C91 120.5(4) . . ?
C90 C91 C92 119.6(4) . . ?
C91 C90 C89 119.9(4) . . ?
C88 C89 C90 120.9(3) . . ?
C105 C100 C101 118.3(4) . . ?
C105 C100 P6 122.1(3) . . ?
C101 C100 P6 119.5(3) . . ?
C100 C105 C104 121.5(4) . . ?
C103 C104 C105 119.2(4) . . ?
C104 C103 C102 120.7(4) . . ?
C103 C102 C101 120.4(4) . . ?
C102 C101 C100 119.9(4) . . ?
C95 C94 C99 118.3(4) . . ?
C95 C94 P6 122.6(3) . . ?
C99 C94 P6 119.0(3) . . ?
C96 C95 C94 120.3(4) . . ?
C97 C96 C95 120.7(4) . . ?
C96 C97 C98 119.4(4) . . ?
C99 C98 C97 120.4(4) . . ?
C98 C99 C94 120.8(4) . . ?
C15 C10 C11 116.7(3) . . ?
C15 C10 C5 122.1(3) . . ?
C11 C10 C5 121.1(3) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 121.4(5) . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 N1 125.0(4) . . ?
C12 C13 N1 117.4(4) . . ?
C13 C14 C15 121.3(4) . . ?
C10 C15 C14 121.7(4) . . ?
O1 C8 N2 124.3(4) . . ?
O1 C8 N1 123.0(4) . . ?
N2 C8 N1 112.6(4) . . ?
C21 C16 C17 119.1(4) . . ?
C21 C16 N2 124.3(3) . . ?
C17 C16 N2 116.5(4) . . ?
C16 C17 C18 120.8(4) . . ?
C19 C18 C17 119.7(4) . . ?
C20 C19 C18 119.4(4) . . ?
C19 C20 C21 121.2(4) . . ?
C16 C21 C20 119.7(4) . . ?
C27 C22 C23 117.0(3) . . ?
C27 C22 C7 121.7(3) . . ?
C23 C22 C7 121.3(3) . . ?
C22 C27 C26 120.5(4) . . ?
C25 C26 C27 121.2(4) . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 N3 124.9(5) . . ?
C26 C25 N3 116.7(4) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C23 C22 122.4(4) . . ?
O2 C9 N4 125.4(5) . . ?
O2 C9 N3 126.8(5) . . ?
N4 C9 N3 107.7(5) . . ?
C29 C28 C33 117.9(6) . . ?
C29 C28 N4 126.9(5) . . ?
C33 C28 N4 115.2(6) . . ?
C28 C33 C32 122.4(7) . . ?
C31 C32 C33 119.9(7) . . ?
C32 C31 C30 118.2(6) . . ?
C31 C30 C29 122.1(6) . . ?
C28 C29 C30 119.4(6) . . ?
C108 O1S C107 114.3(5) . . ?
O1S C107 C106 111.0(5) . . ?
O1S C108 C109 108.1(6) . . ?

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
N1 H1A F1 0.88 1.96 2.784(5) 154.5 1_545
N2 H2A F1 0.88 1.93 2.760(5) 157.0 1_545
N3 H3A F1 0.88 2.00 2.720(5) 138.4 .
N4 H4A F1 0.88 1.95 2.757(6) 151.8 .
C14 H14 O1 0.95 2.25 2.856(5) 120.6 .
C21 H21 O1 0.95 2.26 2.862(5) 120.4 .
C24 H24 O2 0.95 2.32 2.952(5) 123.8 .
C29 H29 O2 0.95 2.32 2.875(6) 117.0 .

_refine_diff_density_max         1.699
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_71
_database_code_depnum_ccdc_archive 'CCDC 949141'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C113 H104 Cu3 N4 O2 P6, N O3'
_chemical_formula_sum            'C113 H104 Cu3 N5 O5 P6'
_chemical_formula_weight         1988.45

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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

_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+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   27.9483(3)
_cell_length_b                   21.5782(2)
_cell_length_c                   36.4721(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21995.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16513
_cell_measurement_theta_min      2.857
_cell_measurement_theta_max      66.966

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             8272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54383
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         66.966
_diffrn_reflns_theta_full        66.966
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             19210
_reflns_number_gt                16513
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0539P)²+31.9051P] 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         19210
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.37227(2) 0.79420(2) 0.11338(2) 0.02349(9) Uani 1 1 d . . . . .
Cu2 Cu 0.39102(2) 0.71074(2) 0.06386(2) 0.02630(10) Uani 1 1 d . . . . .
Cu3 Cu 0.30310(2) 0.72958(2) 0.08588(2) 0.02268(9) Uani 1 1 d . . . . .
P1 P 0.44943(2) 0.81055(3) 0.12978(2) 0.02501(14) Uani 1 1 d . . . . .
P2 P 0.47023(2) 0.74051(3) 0.06041(2) 0.02338(14) Uani 1 1 d . . . . .
P3 P 0.37828(2) 0.61406(3) 0.04052(2) 0.02334(14) Uani 1 1 d . . . . .
P4 P 0.27561(2) 0.64250(3) 0.05825(2) 0.02271(14) Uani 1 1 d . . . . .
P5 P 0.24309(3) 0.79084(3) 0.10849(2) 0.03061(16) Uani 1 1 d . . . . .
P6 P 0.32371(3) 0.86691(3) 0.13961(2) 0.02900(15) Uani 1 1 d . . . . .
O1 O 0.37407(8) 1.09741(10) -0.05626(6) 0.0431(5) Uani 1 1 d . . . . .
O1S O 0.27497(14) 0.46193(18) 0.36470(10) 0.1003(12) Uani 1 1 d . . . . .
O2 O 0.37532(11) 0.40825(11) 0.24752(8) 0.0618(7) Uani 1 1 d . . . . .
O2S O 0.2500 0.5000 0.31442(10) 0.0812(14) Uani 1 2 d S T P . .
O3S O 0.2798(2) 1.03206(16) -0.17437(11) 0.136(2) Uani 1 1 d . . . . .
O4S O 0.2500 1.0000 -0.12551(11) 0.139(3) Uani 1 2 d S T P . .
N1 N 0.32206(11) 1.02096(11) -0.07298(7) 0.0423(6) Uani 1 1 d . . . . .
H1 H 0.3019 1.0104 -0.0905 0.051 Uiso 1 1 calc R U . . .
N1S N 0.2500 0.5000 0.34945(12) 0.0553(11) Uani 1 2 d S T P . .
N2 N 0.32826(11) 1.10794(11) -0.10775(7) 0.0416(6) Uani 1 1 d . . . . .
H2 H 0.3076 1.0881 -0.1217 0.050 Uiso 1 1 calc R U . . .
N2S N 0.2500 1.0000 -0.15951(12) 0.0822(18) Uani 1 2 d S T P . .
N3 N 0.32400(10) 0.48688(12) 0.26079(7) 0.0409(6) Uani 1 1 d . . . . .
H3 H 0.3020 0.4988 0.2766 0.049 Uiso 1 1 calc R U . . .
N4 N 0.32804(13) 0.40473(15) 0.29905(9) 0.0622(9) Uani 1 1 d . . . . .
H4 H 0.3089 0.4275 0.3127 0.075 Uiso 1 1 calc R U . . .
C1 C 0.49105(9) 0.75612(12) 0.10743(7) 0.0272(6) Uani 1 1 d . . . . .
H1A H 0.5236 0.7742 0.1068 0.033 Uiso 1 1 calc R U . . .
H1B H 0.4924 0.7169 0.1215 0.033 Uiso 1 1 calc R U . . .
C2 C 0.32188(9) 0.58173(12) 0.05809(7) 0.0254(5) Uani 1 1 d . . . . .
H2A H 0.3267 0.5659 0.0833 0.031 Uiso 1 1 calc R U . . .
H2B H 0.3115 0.5468 0.0424 0.031 Uiso 1 1 calc R U . . .
C3 C 0.26651(10) 0.86953(13) 0.11491(8) 0.0337(6) Uani 1 1 d . . . . .
H3A H 0.2432 0.8945 0.1290 0.040 Uiso 1 1 calc R U . . .
H3B H 0.2712 0.8895 0.0907 0.040 Uiso 1 1 calc R U . . .
C4 C 0.34827(10) 0.78941(12) 0.05442(7) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.34245(10) 0.83368(12) 0.03420(7) 0.0282(6) Uani 1 1 d . . . . .
C6 C 0.36030(11) 0.70031(12) 0.12351(8) 0.0310(6) Uani 1 1 d . . . . .
C7 C 0.35580(10) 0.66077(12) 0.14705(7) 0.0274(6) Uani 1 1 d . . . . .
C8 C 0.34408(11) 1.07745(13) -0.07694(7) 0.0317(6) Uani 1 1 d . . . . .
C9 C 0.34516(14) 0.43123(15) 0.26735(9) 0.0462(8) Uani 1 1 d . . . . .
C10 C 0.33615(10) 0.88355(12) 0.00848(7) 0.0293(6) Uani 1 1 d . . . . .
C11 C 0.30503(14) 0.87755(15) -0.02108(9) 0.0486(9) Uani 1 1 d . . . . .
H11 H 0.2864 0.8410 -0.0235 0.058 Uiso 1 1 calc R U . . .
C12 C 0.30081(15) 0.92394(16) -0.04696(10) 0.0546(10) Uani 1 1 d . . . . .
H12 H 0.2792 0.9189 -0.0668 0.065 Uiso 1 1 calc R U . . .
C13 C 0.32782(11) 0.97796(13) -0.04437(8) 0.0338(6) Uani 1 1 d . . . . .
C14 C 0.35741(11) 0.98545(13) -0.01444(8) 0.0361(7) Uani 1 1 d . . . . .
H14 H 0.3751 1.0227 -0.0116 0.043 Uiso 1 1 calc R U . . .
C15 C 0.36144(11) 0.93885(13) 0.01139(8) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.3821 0.9448 0.0318 0.043 Uiso 1 1 calc R U . . .
C16 C 0.34189(11) 1.16792(13) -0.11924(8) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.33389(16) 1.18331(15) -0.15560(9) 0.0546(10) Uani 1 1 d . . . . .
H17 H 0.3217 1.1529 -0.1720 0.066 Uiso 1 1 calc R U . . .
C18 C 0.34347(15) 1.24230(15) -0.16838(9) 0.0538(10) Uani 1 1 d . . . . .
H18 H 0.3369 1.2518 -0.1933 0.065 Uiso 1 1 calc R U . . .
C19 C 0.36225(11) 1.28782(13) -0.14608(8) 0.0331(6) Uani 1 1 d . . . . .
C20 C 0.37140(12) 1.27099(14) -0.11003(8) 0.0368(7) Uani 1 1 d . . . . .
H20 H 0.3851 1.3009 -0.0940 0.044 Uiso 1 1 calc R U . . .
C21 C 0.36142(12) 1.21242(14) -0.09629(8) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.3679 1.2029 -0.0714 0.045 Uiso 1 1 calc R U . . .
C22 C 0.37438(11) 1.35306(13) -0.15990(8) 0.0357(7) Uani 1 1 d . . . . .
C23 C 0.35183(13) 1.40230(14) -0.13516(9) 0.0459(8) Uani 1 1 d . . . . .
H23A H 0.3169 1.3982 -0.1358 0.069 Uiso 1 1 calc R U . . .
H23B H 0.3609 1.4436 -0.1439 0.069 Uiso 1 1 calc R U . . .
H23C H 0.3632 1.3967 -0.1100 0.069 Uiso 1 1 calc R U . . .
C24 C 0.35623(14) 1.36426(16) -0.19900(9) 0.0487(8) Uani 1 1 d . . . . .
H24A H 0.3696 1.3328 -0.2154 0.073 Uiso 1 1 calc R U . . .
H24B H 0.3663 1.4055 -0.2072 0.073 Uiso 1 1 calc R U . . .
H24C H 0.3212 1.3617 -0.1994 0.073 Uiso 1 1 calc R U . . .
C25 C 0.42899(12) 1.36088(16) -0.15976(10) 0.0489(8) Uani 1 1 d . . . . .
H25A H 0.4411 1.3551 -0.1348 0.073 Uiso 1 1 calc R U . . .
H25B H 0.4372 1.4025 -0.1684 0.073 Uiso 1 1 calc R U . . .
H25C H 0.4435 1.3300 -0.1760 0.073 Uiso 1 1 calc R U . . .
C26 C 0.34872(10) 0.61569(12) 0.17578(7) 0.0276(6) Uani 1 1 d . . . . .
C27 C 0.30596(11) 0.61422(14) 0.19554(8) 0.0365(7) Uani 1 1 d . . . . .
H27 H 0.2816 0.6435 0.1902 0.044 Uiso 1 1 calc R U . . .
C28 C 0.29845(11) 0.57068(15) 0.22290(8) 0.0389(7) Uani 1 1 d . . . . .
H28 H 0.2691 0.5704 0.2360 0.047 Uiso 1 1 calc R U . . .
C29 C 0.33357(11) 0.52760(13) 0.23126(7) 0.0339(6) Uani 1 1 d . . . . .
C30 C 0.37623(11) 0.52835(13) 0.21221(8) 0.0342(6) Uani 1 1 d . . . . .
H30 H 0.4005 0.4990 0.2178 0.041 Uiso 1 1 calc R U . . .
C31 C 0.38359(11) 0.57228(13) 0.18485(7) 0.0313(6) Uani 1 1 d . . . . .
H31 H 0.4132 0.5727 0.1720 0.038 Uiso 1 1 calc R U . . .
C32 C 0.33823(18) 0.34482(18) 0.31158(11) 0.0645(11) Uani 1 1 d . U . . .
C33 C 0.3023(2) 0.3146(2) 0.33124(13) 0.0911(15) Uani 1 1 d . U . . .
H33 H 0.2726 0.3348 0.3355 0.109 Uiso 1 1 calc R U . . .
C34 C 0.3097(3) 0.2558(3) 0.34440(17) 0.1196(19) Uani 1 1 d . U . . .
H34 H 0.2846 0.2351 0.3571 0.144 Uiso 1 1 calc R U . . .
C35 C 0.3538(3) 0.2258(3) 0.33936(16) 0.1204(19) Uani 1 1 d D U . . .
C36 C 0.3895(3) 0.2567(2) 0.31980(17) 0.1075(17) Uani 1 1 d . U . . .
H36 H 0.4193 0.2367 0.3157 0.129 Uiso 1 1 calc R U . . .
C37 C 0.3823(2) 0.3160(2) 0.30620(15) 0.0874(14) Uani 1 1 d . U . . .
H37 H 0.4071 0.3367 0.2933 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3620(3) 0.1603(3) 0.35446(18) 0.152(2) Uani 1 1 d D U . . .
C39 C 0.3863(10) 0.1628(9) 0.3908(4) 0.162(3) Uani 0.486(12) 1 d D U P A 1
H39A H 0.3720 0.1957 0.4057 0.243 Uiso 0.486(12) 1 calc R U P A 1
H39B H 0.3825 0.1229 0.4033 0.243 Uiso 0.486(12) 1 calc R U P A 1
H39C H 0.4204 0.1714 0.3873 0.243 Uiso 0.486(12) 1 calc R U P A 1
C39A C 0.3739(8) 0.1674(8) 0.3952(3) 0.162(3) Uani 0.514(12) 1 d D . P A 2
H39D H 0.4054 0.1870 0.3979 0.243 Uiso 0.514(12) 1 calc R U P A 2
H39E H 0.3745 0.1264 0.4068 0.243 Uiso 0.514(12) 1 calc R U P A 2
H39F H 0.3496 0.1932 0.4071 0.243 Uiso 0.514(12) 1 calc R U P A 2
C40 C 0.3721(9) 0.1169(5) 0.3224(3) 0.162(3) Uani 0.486(12) 1 d D U P A 1
H40A H 0.3502 0.1264 0.3022 0.243 Uiso 0.486(12) 1 calc R U P A 1
H40B H 0.4052 0.1223 0.3143 0.243 Uiso 0.486(12) 1 calc R U P A 1
H40C H 0.3672 0.0739 0.3303 0.243 Uiso 0.486(12) 1 calc R U P A 1
C40A C 0.4091(5) 0.1341(6) 0.3383(4) 0.162(3) Uani 0.514(12) 1 d D . P A 2
H40D H 0.4134 0.0912 0.3465 0.243 Uiso 0.514(12) 1 calc R U P A 2
H40E H 0.4361 0.1593 0.3467 0.243 Uiso 0.514(12) 1 calc R U P A 2
H40F H 0.4075 0.1352 0.3115 0.243 Uiso 0.514(12) 1 calc R U P A 2
C41 C 0.3116(5) 0.1312(7) 0.3612(6) 0.162(3) Uani 0.486(12) 1 d D U P A 1
H41A H 0.2942 0.1287 0.3379 0.243 Uiso 0.486(12) 1 calc R U P A 1
H41B H 0.3152 0.0896 0.3715 0.243 Uiso 0.486(12) 1 calc R U P A 1
H41C H 0.2936 0.1572 0.3784 0.243 Uiso 0.486(12) 1 calc R U P A 1
C41A C 0.3231(5) 0.1158(6) 0.3496(5) 0.162(3) Uani 0.514(12) 1 d D . P A 2
H41D H 0.3167 0.1104 0.3234 0.243 Uiso 0.514(12) 1 calc R U P A 2
H41E H 0.2943 0.1313 0.3618 0.243 Uiso 0.514(12) 1 calc R U P A 2
H41F H 0.3323 0.0759 0.3603 0.243 Uiso 0.514(12) 1 calc R U P A 2
C42 C 0.48129(11) 0.88379(13) 0.12561(8) 0.0368(7) Uani 1 1 d . . . . .
C43 C 0.45958(15) 0.93210(15) 0.10655(10) 0.0524(9) Uani 1 1 d . . . . .
H43 H 0.4279 0.9275 0.0975 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4844(2) 0.98717(18) 0.10072(15) 0.0853(18) Uani 1 1 d . . . . .
H44 H 0.4693 1.0203 0.0880 0.102 Uiso 1 1 calc R U . . .
C45 C 0.5296(3) 0.9940(2) 0.11289(17) 0.102(2) Uani 1 1 d . . . . .
H45 H 0.5462 1.0316 0.1084 0.122 Uiso 1 1 calc R U . . .
C46 C 0.55213(18) 0.9463(3) 0.13210(15) 0.0866(17) Uani 1 1 d . . . . .
H46 H 0.5840 0.9516 0.1406 0.104 Uiso 1 1 calc R U . . .
C47 C 0.52791(13) 0.89074(17) 0.13884(10) 0.0532(9) Uani 1 1 d . . . . .
H47 H 0.5429 0.8583 0.1522 0.064 Uiso 1 1 calc R U . . .
C48 C 0.45158(9) 0.79323(13) 0.17869(7) 0.0291(6) Uani 1 1 d . . . . .
C49 C 0.44750(11) 0.84164(15) 0.20400(8) 0.0394(7) Uani 1 1 d . . . . .
H49 H 0.4497 0.8834 0.1959 0.047 Uiso 1 1 calc R U . . .
C50 C 0.44020(13) 0.82900(18) 0.24081(9) 0.0507(9) Uani 1 1 d . . . . .
H50 H 0.4371 0.8621 0.2578 0.061 Uiso 1 1 calc R U . . .
C51 C 0.43736(13) 0.76856(18) 0.25290(9) 0.0504(9) Uani 1 1 d . . . . .
H51 H 0.4324 0.7602 0.2782 0.060 Uiso 1 1 calc R U . . .
C52 C 0.44167(12) 0.72042(17) 0.22842(9) 0.0457(8) Uani 1 1 d . . . . .
H52 H 0.4400 0.6788 0.2369 0.055 Uiso 1 1 calc R U . . .
C53 C 0.44853(11) 0.73250(14) 0.19132(8) 0.0364(7) Uani 1 1 d . . . . .
H53 H 0.4512 0.6991 0.1745 0.044 Uiso 1 1 calc R U . . .
C54 C 0.48016(10) 0.81105(12) 0.03421(7) 0.0279(6) Uani 1 1 d . . . . .
C55 C 0.45170(11) 0.82012(14) 0.00317(8) 0.0369(7) Uani 1 1 d . . . . .
H55 H 0.4271 0.7912 -0.0024 0.044 Uiso 1 1 calc R U . . .
C56 C 0.45898(13) 0.87081(17) -0.01957(9) 0.0482(8) Uani 1 1 d . . . . .
H56 H 0.4400 0.8760 -0.0410 0.058 Uiso 1 1 calc R U . . .
C57 C 0.49394(13) 0.91366(16) -0.01096(10) 0.0492(9) Uani 1 1 d . . . . .
H57 H 0.4985 0.9490 -0.0261 0.059 Uiso 1 1 calc R U . . .
C58 C 0.52221(12) 0.90530(14) 0.01949(9) 0.0421(7) Uani 1 1 d . . . . .
H58 H 0.5461 0.9350 0.0254 0.051 Uiso 1 1 calc R U . . .
C59 C 0.51602(11) 0.85348(13) 0.04176(8) 0.0342(6) Uani 1 1 d . . . . .
H59 H 0.5365 0.8472 0.0622 0.041 Uiso 1 1 calc R U . . .
C60 C 0.51929(10) 0.69134(12) 0.04347(8) 0.0293(6) Uani 1 1 d . . . . .
C61 C 0.55064(13) 0.71046(16) 0.01639(10) 0.0507(9) Uani 1 1 d . . . . .
H61 H 0.5460 0.7495 0.0048 0.061 Uiso 1 1 calc R U . . .
C62 C 0.58887(15) 0.67308(18) 0.00591(12) 0.0651(12) Uani 1 1 d . . . . .
H62 H 0.6102 0.6868 -0.0127 0.078 Uiso 1 1 calc R U . . .
C63 C 0.59597(13) 0.61672(16) 0.02223(11) 0.0512(9) Uani 1 1 d . . . . .
H63 H 0.6222 0.5915 0.0150 0.061 Uiso 1 1 calc R U . . .
C64 C 0.56532(11) 0.59670(14) 0.04892(9) 0.0400(7) Uani 1 1 d . . . . .
H64 H 0.5702 0.5575 0.0602 0.048 Uiso 1 1 calc R U . . .
C65 C 0.52709(10) 0.63368(13) 0.05956(8) 0.0336(6) Uani 1 1 d . . . . .
H65 H 0.5059 0.6194 0.0781 0.040 Uiso 1 1 calc R U . . .
C66 C 0.42057(9) 0.55425(12) 0.05532(7) 0.0279(6) Uani 1 1 d . . . . .
C67 C 0.44339(10) 0.51247(14) 0.03196(8) 0.0357(6) Uani 1 1 d . . . . .
H67 H 0.4369 0.5137 0.0064 0.043 Uiso 1 1 calc R U . . .
C68 C 0.47543(11) 0.46918(15) 0.04562(9) 0.0428(7) Uani 1 1 d . . . . .
H68 H 0.4903 0.4405 0.0295 0.051 Uiso 1 1 calc R U . . .
C69 C 0.48580(11) 0.46763(15) 0.08268(10) 0.0451(8) Uani 1 1 d . . . . .
H69 H 0.5082 0.4385 0.0919 0.054 Uiso 1 1 calc R U . . .
C70 C 0.46337(11) 0.50863(16) 0.10623(9) 0.0425(7) Uani 1 1 d . . . . .
H70 H 0.4702 0.5075 0.1317 0.051 Uiso 1 1 calc R U . . .
C71 C 0.43090(10) 0.55140(14) 0.09266(8) 0.0355(6) Uani 1 1 d . . . . .
H71 H 0.4155 0.5792 0.1090 0.043 Uiso 1 1 calc R U . . .
C72 C 0.37571(11) 0.60562(13) -0.00901(8) 0.0328(6) Uani 1 1 d . . . . .
C73 C 0.35614(12) 0.55540(17) -0.02728(9) 0.0462(8) Uani 1 1 d . . . . .
H73 H 0.3435 0.5218 -0.0135 0.055 Uiso 1 1 calc R U . . .
C74 C 0.35466(14) 0.5532(2) -0.06517(10) 0.0606(11) Uani 1 1 d . . . . .
H74 H 0.3403 0.5187 -0.0771 0.073 Uiso 1 1 calc R U . . .
C75 C 0.3734(2) 0.5992(3) -0.08513(11) 0.0918(18) Uani 1 1 d . . . . .
H75 H 0.3663 0.6024 -0.1105 0.110 Uiso 1 1 calc R U . B 1
C76 C 0.4062(6) 0.6468(4) -0.0669(2) 0.066(3) Uani 0.61(2) 1 d . . P C 1
H76 H 0.4263 0.6735 -0.0807 0.080 Uiso 0.61(2) 1 calc R U P C 1
C76A C 0.3718(11) 0.6530(8) -0.0693(3) 0.078(7) Uani 0.39(2) 1 d . . P C 2
H76A H 0.3674 0.6894 -0.0836 0.094 Uiso 0.39(2) 1 calc R U P C 2
C77 C 0.4048(5) 0.6483(3) -0.0288(2) 0.049(2) Uani 0.61(2) 1 d . . P C 1
H77 H 0.4234 0.6779 -0.0158 0.058 Uiso 0.61(2) 1 calc R U P C 1
C77A C 0.3764(9) 0.6575(6) -0.0314(3) 0.053(4) Uani 0.39(2) 1 d . . P C 2
H77A H 0.3803 0.6972 -0.0206 0.064 Uiso 0.39(2) 1 calc R U P C 2
C78 C 0.22530(9) 0.60559(12) 0.08125(7) 0.0268(6) Uani 1 1 d . . . . .
C79 C 0.23273(11) 0.57347(13) 0.11394(8) 0.0355(7) Uani 1 1 d . . . . .
H79 H 0.2645 0.5660 0.1222 0.043 Uiso 1 1 calc R U . . .
C80 C 0.19441(12) 0.55226(15) 0.13462(9) 0.0416(7) Uani 1 1 d . . . . .
H80 H 0.2001 0.5304 0.1568 0.050 Uiso 1 1 calc R U . . .
C81 C 0.14839(12) 0.56273(15) 0.12317(9) 0.0437(8) Uani 1 1 d . . . . .
H81 H 0.1222 0.5486 0.1375 0.052 Uiso 1 1 calc R U . . .
C82 C 0.14042(11) 0.59392(18) 0.09066(10) 0.0488(8) Uani 1 1 d . . . . .
H82 H 0.1086 0.6007 0.0825 0.059 Uiso 1 1 calc R U . . .
C83 C 0.17867(10) 0.61559(15) 0.06976(9) 0.0373(7) Uani 1 1 d . . . . .
H83 H 0.1728 0.6373 0.0476 0.045 Uiso 1 1 calc R U . . .
C84 C 0.25741(9) 0.64712(13) 0.01041(7) 0.0295(6) Uani 1 1 d . . . . .
C85 C 0.24113(12) 0.59689(15) -0.00946(9) 0.0431(8) Uani 1 1 d . . . . .
H85 H 0.2367 0.5582 0.0025 0.052 Uiso 1 1 calc R U . . .
C86 C 0.23121(13) 0.60179(18) -0.04647(9) 0.0517(9) Uani 1 1 d . . . . .
H86 H 0.2207 0.5665 -0.0598 0.062 Uiso 1 1 calc R U . . .
C87 C 0.23640(19) 0.6567(2) -0.06370(11) 0.0820(16) Uani 1 1 d . . . . .
H87 H 0.2208 0.6648 -0.0863 0.098 Uiso 1 1 calc R U . D 1
C88 C 0.2641(7) 0.6987(6) -0.0480(2) 0.053(4) Uani 0.51(3) 1 d . . P E 1
H88 H 0.2784 0.7305 -0.0623 0.064 Uiso 0.51(3) 1 calc R U P E 1
C88A C 0.2379(9) 0.7159(7) -0.0403(4) 0.062(5) Uani 0.49(3) 1 d . . P E 2
H88A H 0.2300 0.7553 -0.0502 0.075 Uiso 0.49(3) 1 calc R U P E 2
C89 C 0.2721(6) 0.6961(6) -0.0102(3) 0.037(3) Uani 0.51(3) 1 d . . P E 1
H89 H 0.2883 0.7295 0.0014 0.044 Uiso 0.51(3) 1 calc R U P E 1
C89A C 0.2512(8) 0.7086(6) -0.0039(4) 0.046(3) Uani 0.49(3) 1 d . . P E 2
H89A H 0.2561 0.7438 0.0113 0.055 Uiso 0.49(3) 1 calc R U P E 2
C90 C 0.21014(10) 0.77240(15) 0.15029(8) 0.0360(7) Uani 1 1 d . . . . .
C91 C 0.18937(12) 0.81692(18) 0.17261(10) 0.0490(8) Uani 1 1 d . . . . .
H91 H 0.1922 0.8596 0.1667 0.059 Uiso 1 1 calc R U . . .
C92 C 0.16422(14) 0.7985(2) 0.20377(11) 0.0640(11) Uani 1 1 d . . . . .
H92 H 0.1506 0.8291 0.2193 0.077 Uiso 1 1 calc R U . . .
C93 C 0.15885(15) 0.7373(2) 0.21228(11) 0.0634(11) Uani 1 1 d . . . . .
H93 H 0.1414 0.7253 0.2335 0.076 Uiso 1 1 calc R U . . .
C94 C 0.17883(14) 0.6929(2) 0.18985(10) 0.0582(10) Uani 1 1 d . . . . .
H94 H 0.1750 0.6502 0.1954 0.070 Uiso 1 1 calc R U . . .
C95 C 0.20471(12) 0.71072(16) 0.15902(9) 0.0459(8) Uani 1 1 d . . . . .
H95 H 0.2188 0.6800 0.1438 0.055 Uiso 1 1 calc R U . . .
C96 C 0.19572(11) 0.80605(16) 0.07505(9) 0.0410(7) Uani 1 1 d . . . . .
C97 C 0.14838(12) 0.79159(15) 0.08083(10) 0.0464(8) Uani 1 1 d . . . . .
H97 H 0.1387 0.7724 0.1031 0.056 Uiso 1 1 calc R U . . .
C98 C 0.11447(13) 0.80547(18) 0.05364(12) 0.0579(10) Uani 1 1 d . . . . .
H98 H 0.0817 0.7957 0.0576 0.069 Uiso 1 1 calc R U . . .
C99 C 0.12821(14) 0.83297(19) 0.02147(11) 0.0605(10) Uani 1 1 d . . . . .
H99 H 0.1049 0.8423 0.0033 0.073 Uiso 1 1 calc R U . . .
C100 C 0.17514(15) 0.8470(2) 0.01533(11) 0.0732(13) Uani 1 1 d . . . . .
H100 H 0.1846 0.8662 -0.0070 0.088 Uiso 1 1 calc R U . . .
C101 C 0.20879(14) 0.8330(2) 0.04195(10) 0.0683(12) Uani 1 1 d . . . . .
H101 H 0.2416 0.8419 0.0375 0.082 Uiso 1 1 calc R U . . .
C102 C 0.30545(11) 0.85508(15) 0.18710(8) 0.0371(7) Uani 1 1 d . . . . .
C103 C 0.31139(11) 0.79630(16) 0.20189(8) 0.0410(7) Uani 1 1 d . . . . .
H103 H 0.3281 0.7654 0.1884 0.049 Uiso 1 1 calc R U . . .
C104 C 0.29304(14) 0.7824(2) 0.23643(9) 0.0556(9) Uani 1 1 d . . . . .
H104 H 0.2965 0.7419 0.2463 0.067 Uiso 1 1 calc R U . . .
C105 C 0.26975(15) 0.8277(2) 0.25622(10) 0.0652(11) Uani 1 1 d . . . . .
H105 H 0.2568 0.8182 0.2796 0.078 Uiso 1 1 calc R U . . .
C106 C 0.26518(15) 0.8866(2) 0.24236(10) 0.0651(11) Uani 1 1 d . . . . .
H106 H 0.2502 0.9178 0.2567 0.078 Uiso 1 1 calc R U . . .
C107 C 0.28228(13) 0.90111(18) 0.20751(9) 0.0508(9) Uani 1 1 d . . . . .
H107 H 0.2783 0.9416 0.1978 0.061 Uiso 1 1 calc R U . . .
C108 C 0.34301(11) 0.94776(13) 0.13774(9) 0.0375(7) Uani 1 1 d . . . . .
C109 C 0.33605(13) 0.98306(15) 0.10637(10) 0.0477(8) Uani 1 1 d . . . . .
H109 H 0.3178 0.9667 0.0866 0.057 Uiso 1 1 calc R U . . .
C110 C 0.35549(15) 1.04215(16) 0.10360(13) 0.0622(11) Uani 1 1 d . . . . .
H110 H 0.3506 1.0659 0.0820 0.075 Uiso 1 1 calc R U . . .
C111 C 0.38172(16) 1.06633(17) 0.13191(14) 0.0672(12) Uani 1 1 d . . . . .
H111 H 0.3951 1.1067 0.1298 0.081 Uiso 1 1 calc R U . . .
C112 C 0.38870(15) 1.03233(17) 0.16328(12) 0.0612(10) Uani 1 1 d . . . . .
H112 H 0.4065 1.0495 0.1830 0.073 Uiso 1 1 calc R U . . .
C113 C 0.36994(13) 0.97314(15) 0.16624(10) 0.0487(8) Uani 1 1 d . . . . .
H113 H 0.3754 0.9496 0.1879 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.086(3) . ?
Cu1 C4 2.255(3) . ?
Cu1 P1 2.2654(8) . ?
Cu1 P6 2.2845(8) . ?
Cu1 Cu3 2.5861(5) . ?
Cu1 Cu2 2.6038(5) . ?
Cu2 C4 2.104(3) . ?
Cu2 P3 2.2810(7) . ?
Cu2 P2 2.3084(7) . ?
Cu2 C6 2.350(3) . ?
Cu2 Cu3 2.6171(5) . ?
Cu3 C4 2.140(3) . ?
Cu3 C6 2.199(3) . ?
Cu3 P4 2.2665(7) . ?
Cu3 P5 2.2890(8) . ?
P1 C42 1.820(3) . ?
P1 C48 1.824(3) . ?
P1 C1 1.843(3) . ?
P2 C54 1.819(3) . ?
P2 C60 1.840(3) . ?
P2 C1 1.842(3) . ?
P3 C72 1.817(3) . ?
P3 C66 1.832(3) . ?
P3 C2 1.839(3) . ?
P4 C84 1.820(3) . ?
P4 C78 1.821(3) . ?
P4 C2 1.842(3) . ?
P5 C90 1.825(3) . ?
P5 C96 1.830(3) . ?
P5 C3 1.835(3) . ?
P6 C102 1.824(3) . ?
P6 C108 1.827(3) . ?
P6 C3 1.836(3) . ?
O1 C8 1.207(4) . ?
O1S N1S 1.213(4) . ?
O2 C9 1.216(4) . ?
O2S N1S 1.277(5) . ?
O3S N2S 1.211(4) . ?
O4S N2S 1.240(6) . ?
N1 C8 1.373(4) . ?
N1 C13 1.406(3) . ?
N1S O1S 1.213(4) 2_565 ?
N2 C8 1.375(4) . ?
N2 C16 1.413(4) . ?
N2S O3S 1.210(4) 2_575 ?
N3 C9 1.360(4) . ?
N3 C29 1.416(3) . ?
N4 C9 1.376(4) . ?
N4 C32 1.400(5) . ?
C4 C5 1.218(4) . ?
C5 C10 1.438(4) . ?
C6 C7 1.217(4) . ?
C7 C26 1.443(4) . ?
C10 C15 1.391(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.383(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.386(4) . ?
C17 C18 1.382(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.388(4) . ?
C19 C22 1.533(4) . ?
C20 C21 1.388(4) . ?
C22 C23 1.530(4) . ?
C22 C24 1.533(4) . ?
C22 C25 1.536(5) . ?
C26 C31 1.392(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.386(4) . ?
C28 C29 1.386(5) . ?
C29 C30 1.380(4) . ?
C30 C31 1.392(4) . ?
C32 C37 1.393(7) . ?
C32 C33 1.396(7) . ?
C33 C34 1.372(7) . ?
C34 C35 1.406(10) . ?
C35 C36 1.395(10) . ?
C35 C38 1.534(7) . ?
C36 C37 1.387(7) . ?
C38 C41A 1.462(9) . ?
C38 C39 1.490(9) . ?
C38 C40 1.523(9) . ?
C38 C39A 1.530(9) . ?
C38 C40A 1.548(9) . ?
C38 C41 1.563(9) . ?
C42 C43 1.392(5) . ?
C42 C47 1.398(5) . ?
C43 C44 1.393(6) . ?
C44 C45 1.346(9) . ?
C45 C46 1.395(9) . ?
C46 C47 1.399(6) . ?
C48 C53 1.392(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.385(4) . ?
C50 C51 1.379(5) . ?
C51 C52 1.375(5) . ?
C52 C53 1.391(4) . ?
C54 C59 1.385(4) . ?
C54 C55 1.397(4) . ?
C55 C56 1.388(4) . ?
C56 C57 1.381(5) . ?
C57 C58 1.375(5) . ?
C58 C59 1.393(4) . ?
C60 C61 1.383(4) . ?
C60 C65 1.393(4) . ?
C61 C62 1.392(5) . ?
C62 C63 1.368(5) . ?
C63 C64 1.367(5) . ?
C64 C65 1.389(4) . ?
C66 C71 1.393(4) . ?
C66 C67 1.395(4) . ?
C67 C68 1.387(4) . ?
C68 C69 1.383(5) . ?
C69 C70 1.383(5) . ?
C70 C71 1.386(4) . ?
C72 C73 1.385(4) . ?
C72 C77A 1.385(12) . ?
C72 C77 1.424(9) . ?
C73 C74 1.383(5) . ?
C74 C75 1.339(7) . ?
C75 C76A 1.297(19) . ?
C75 C76 1.529(16) . ?
C76 C77 1.391(10) . ?
C76A C77A 1.391(16) . ?
C78 C83 1.386(4) . ?
C78 C79 1.395(4) . ?
C79 C80 1.388(4) . ?
C80 C81 1.371(5) . ?
C81 C82 1.381(5) . ?
C82 C83 1.394(4) . ?
C84 C89 1.362(10) . ?
C84 C85 1.381(4) . ?
C84 C89A 1.437(12) . ?
C85 C86 1.382(5) . ?
C86 C87 1.349(6) . ?
C87 C88 1.324(10) . ?
C87 C88A 1.537(18) . ?
C88 C89 1.395(12) . ?
C88A C89A 1.385(14) . ?
C90 C95 1.377(5) . ?
C90 C91 1.387(4) . ?
C91 C92 1.394(5) . ?
C92 C93 1.366(6) . ?
C93 C94 1.378(6) . ?
C94 C95 1.391(5) . ?
C96 C97 1.376(5) . ?
C96 C101 1.389(5) . ?
C97 C98 1.404(5) . ?
C98 C99 1.370(6) . ?
C99 C100 1.365(6) . ?
C100 C101 1.385(5) . ?
C102 C103 1.388(5) . ?
C102 C107 1.400(4) . ?
C103 C104 1.393(5) . ?
C104 C105 1.379(6) . ?
C105 C106 1.373(6) . ?
C106 C107 1.394(5) . ?
C108 C109 1.388(5) . ?
C108 C113 1.395(5) . ?
C109 C110 1.390(5) . ?
C110 C111 1.370(6) . ?
C111 C112 1.373(6) . ?
C112 C113 1.385(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
C6 Cu1 C4 94.39(10) . . ?
C6 Cu1 P1 104.90(8) . . ?
C4 Cu1 P1 122.83(7) . . ?
C6 Cu1 P6 119.84(9) . . ?
C4 Cu1 P6 104.72(7) . . ?
P1 Cu1 P6 110.36(3) . . ?
C6 Cu1 Cu3 54.91(8) . . ?
C4 Cu1 Cu3 51.91(7) . . ?
P1 Cu1 Cu3 153.89(2) . . ?
P6 Cu1 Cu3 95.08(2) . . ?
C6 Cu1 Cu2 58.90(8) . . ?
C4 Cu1 Cu2 50.71(7) . . ?
P1 Cu1 Cu2 95.70(2) . . ?
P6 Cu1 Cu2 152.26(3) . . ?
Cu3 Cu1 Cu2 60.564(14) . . ?
C4 Cu2 P3 126.02(8) . . ?
C4 Cu2 P2 108.13(8) . . ?
P3 Cu2 P2 112.57(3) . . ?
C4 Cu2 C6 91.22(10) . . ?
P3 Cu2 C6 101.59(7) . . ?
P2 Cu2 C6 115.31(7) . . ?
C4 Cu2 Cu1 56.03(7) . . ?
P3 Cu2 Cu1 149.31(3) . . ?
P2 Cu2 Cu1 92.20(2) . . ?
C6 Cu2 Cu1 49.50(7) . . ?
C4 Cu2 Cu3 52.54(7) . . ?
P3 Cu2 Cu3 96.32(2) . . ?
P2 Cu2 Cu3 150.92(2) . . ?
C6 Cu2 Cu3 52.23(7) . . ?
Cu1 Cu2 Cu3 59.385(14) . . ?
C4 Cu3 C6 94.53(10) . . ?
C4 Cu3 P4 117.50(7) . . ?
C6 Cu3 P4 106.61(7) . . ?
C4 Cu3 P5 106.08(8) . . ?
C6 Cu3 P5 118.28(8) . . ?
P4 Cu3 P5 112.99(3) . . ?
C4 Cu3 Cu1 56.04(7) . . ?
C6 Cu3 Cu1 50.91(7) . . ?
P4 Cu3 Cu1 150.80(2) . . ?
P5 Cu3 Cu1 95.55(2) . . ?
C4 Cu3 Cu2 51.32(7) . . ?
C6 Cu3 Cu2 57.61(8) . . ?
P4 Cu3 Cu2 93.04(2) . . ?
P5 Cu3 Cu2 152.65(3) . . ?
Cu1 Cu3 Cu2 60.052(14) . . ?
C42 P1 C48 104.09(14) . . ?
C42 P1 C1 101.98(13) . . ?
C48 P1 C1 106.34(12) . . ?
C42 P1 Cu1 125.37(11) . . ?
C48 P1 Cu1 104.94(9) . . ?
C1 P1 Cu1 112.62(9) . . ?
C54 P2 C60 101.10(12) . . ?
C54 P2 C1 106.73(12) . . ?
C60 P2 C1 100.52(12) . . ?
C54 P2 Cu2 114.07(9) . . ?
C60 P2 Cu2 124.91(9) . . ?
C1 P2 Cu2 107.65(9) . . ?
C72 P3 C66 104.35(13) . . ?
C72 P3 C2 105.92(13) . . ?
C66 P3 C2 100.55(12) . . ?
C72 P3 Cu2 117.96(10) . . ?
C66 P3 Cu2 115.71(9) . . ?
C2 P3 Cu2 110.53(9) . . ?
C84 P4 C78 104.47(12) . . ?
C84 P4 C2 103.43(13) . . ?
C78 P4 C2 103.43(12) . . ?
C84 P4 Cu3 118.41(9) . . ?
C78 P4 Cu3 114.80(9) . . ?
C2 P4 Cu3 110.70(9) . . ?
C90 P5 C96 103.35(15) . . ?
C90 P5 C3 105.97(14) . . ?
C96 P5 C3 100.21(14) . . ?
C90 P5 Cu3 123.00(10) . . ?
C96 P5 Cu3 113.18(10) . . ?
C3 P5 Cu3 108.60(10) . . ?
C102 P6 C108 104.58(15) . . ?
C102 P6 C3 103.09(14) . . ?
C108 P6 C3 102.09(14) . . ?
C102 P6 Cu1 117.90(10) . . ?
C108 P6 Cu1 117.69(10) . . ?
C3 P6 Cu1 109.45(9) . . ?
C8 N1 C13 127.8(3) . . ?
O1S N1S O1S 125.4(5) . 2_565 ?
O1S N1S O2S 117.3(3) . . ?
O1S N1S O2S 117.3(3) 2_565 . ?
C8 N2 C16 126.4(3) . . ?
O3S N2S O3S 126.8(6) 2_575 . ?
O3S N2S O4S 116.6(3) 2_575 . ?
O3S N2S O4S 116.6(3) . . ?
C9 N3 C29 126.9(3) . . ?
C9 N4 C32 126.0(4) . . ?
P2 C1 P1 109.20(14) . . ?
P3 C2 P4 109.45(13) . . ?
P5 C3 P6 110.17(14) . . ?
C5 C4 Cu2 143.9(2) . . ?
C5 C4 Cu3 136.0(2) . . ?
Cu2 C4 Cu3 76.14(9) . . ?
C5 C4 Cu1 125.6(2) . . ?
Cu2 C4 Cu1 73.26(8) . . ?
Cu3 C4 Cu1 72.05(8) . . ?
C4 C5 C10 176.6(3) . . ?
C7 C6 Cu1 145.3(2) . . ?
C7 C6 Cu3 124.5(2) . . ?
Cu1 C6 Cu3 74.17(9) . . ?
C7 C6 Cu2 139.3(2) . . ?
Cu1 C6 Cu2 71.61(9) . . ?
Cu3 C6 Cu2 70.15(8) . . ?
C6 C7 C26 177.3(3) . . ?
O1 C8 N1 124.2(3) . . ?
O1 C8 N2 124.3(3) . . ?
N1 C8 N2 111.5(3) . . ?
O2 C9 N3 123.8(3) . . ?
O2 C9 N4 124.8(3) . . ?
N3 C9 N4 111.3(3) . . ?
C15 C10 C11 117.2(2) . . ?
C15 C10 C5 122.0(3) . . ?
C11 C10 C5 120.8(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 120.9(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 N1 125.4(3) . . ?
C12 C13 N1 116.1(3) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C10 122.0(3) . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 N2 117.4(3) . . ?
C21 C16 N2 124.2(3) . . ?
C18 C17 C16 120.8(3) . . ?
C19 C18 C17 122.1(3) . . ?
C18 C19 C20 116.3(3) . . ?
C18 C19 C22 123.0(3) . . ?
C20 C19 C22 120.7(3) . . ?
C19 C20 C21 122.9(3) . . ?
C16 C21 C20 119.5(3) . . ?
C23 C22 C24 107.6(3) . . ?
C23 C22 C19 110.6(2) . . ?
C24 C22 C19 112.2(3) . . ?
C23 C22 C25 109.3(3) . . ?
C24 C22 C25 108.3(3) . . ?
C19 C22 C25 108.6(2) . . ?
C31 C26 C27 117.5(2) . . ?
C31 C26 C7 122.0(3) . . ?
C27 C26 C7 120.5(3) . . ?
C28 C27 C26 121.1(3) . . ?
C29 C28 C27 120.4(3) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 N3 123.6(3) . . ?
C28 C29 N3 116.7(3) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C26 121.7(3) . . ?
C37 C32 C33 119.9(4) . . ?
C37 C32 N4 123.1(4) . . ?
C33 C32 N4 116.9(5) . . ?
C34 C33 C32 120.3(6) . . ?
C33 C34 C35 120.8(6) . . ?
C36 C35 C34 118.3(5) . . ?
C36 C35 C38 121.1(7) . . ?
C34 C35 C38 120.6(6) . . ?
C37 C36 C35 121.3(7) . . ?
C36 C37 C32 119.3(6) . . ?
C39 C38 C40 128.3(13) . . ?
C41A C38 C39A 110.2(8) . . ?
C41A C38 C35 116.8(8) . . ?
C39 C38 C35 110.8(8) . . ?
C40 C38 C35 108.6(6) . . ?
C39A C38 C35 106.9(8) . . ?
C41A C38 C40A 110.2(8) . . ?
C39A C38 C40A 102.8(9) . . ?
C35 C38 C40A 109.1(6) . . ?
C39 C38 C41 106.6(13) . . ?
C40 C38 C41 92.2(12) . . ?
C35 C38 C41 106.9(7) . . ?
C43 C42 C47 119.9(3) . . ?
C43 C42 P1 118.6(3) . . ?
C47 C42 P1 121.4(3) . . ?
C42 C43 C44 119.9(4) . . ?
C45 C44 C43 120.7(5) . . ?
C44 C45 C46 120.6(4) . . ?
C45 C46 C47 120.1(5) . . ?
C42 C47 C46 118.8(4) . . ?
C53 C48 C49 118.7(3) . . ?
C53 C48 P1 121.0(2) . . ?
C49 C48 P1 119.3(2) . . ?
C50 C49 C48 120.3(3) . . ?
C51 C50 C49 120.3(3) . . ?
C52 C51 C50 120.1(3) . . ?
C51 C52 C53 120.1(3) . . ?
C52 C53 C48 120.4(3) . . ?
C59 C54 C55 118.7(3) . . ?
C59 C54 P2 124.0(2) . . ?
C55 C54 P2 117.1(2) . . ?
C56 C55 C54 120.7(3) . . ?
C57 C56 C55 119.7(3) . . ?
C58 C57 C56 120.2(3) . . ?
C57 C58 C59 120.3(3) . . ?
C54 C59 C58 120.3(3) . . ?
C61 C60 C65 117.9(3) . . ?
C61 C60 P2 122.7(2) . . ?
C65 C60 P2 119.3(2) . . ?
C60 C61 C62 120.6(3) . . ?
C63 C62 C61 120.5(3) . . ?
C64 C63 C62 120.0(3) . . ?
C63 C64 C65 120.0(3) . . ?
C64 C65 C60 121.1(3) . . ?
C71 C66 C67 118.3(3) . . ?
C71 C66 P3 116.9(2) . . ?
C67 C66 P3 124.8(2) . . ?
C68 C67 C66 120.7(3) . . ?
C69 C68 C67 120.2(3) . . ?
C68 C69 C70 119.8(3) . . ?
C69 C70 C71 120.1(3) . . ?
C70 C71 C66 120.9(3) . . ?
C73 C72 C77A 110.8(6) . . ?
C73 C72 C77 119.2(4) . . ?
C73 C72 P3 124.9(2) . . ?
C77A C72 P3 120.3(6) . . ?
C77 C72 P3 114.5(4) . . ?
C74 C73 C72 121.3(4) . . ?
C75 C74 C73 120.4(4) . . ?
C76A C75 C74 114.1(8) . . ?
C74 C75 C76 119.7(4) . . ?
C77 C76 C75 115.7(7) . . ?
C75 C76A C77A 120.1(12) . . ?
C76 C77 C72 120.4(7) . . ?
C72 C77A C76A 121.8(11) . . ?
C83 C78 C79 118.4(3) . . ?
C83 C78 P4 121.2(2) . . ?
C79 C78 P4 119.8(2) . . ?
C80 C79 C78 120.9(3) . . ?
C81 C80 C79 120.3(3) . . ?
C80 C81 C82 119.5(3) . . ?
C81 C82 C83 120.6(3) . . ?
C78 C83 C82 120.2(3) . . ?
C89 C84 C85 114.8(5) . . ?
C85 C84 C89A 119.6(5) . . ?
C89 C84 P4 119.2(4) . . ?
C85 C84 P4 123.5(2) . . ?
C89A C84 P4 115.7(5) . . ?
C84 C85 C86 121.2(3) . . ?
C87 C86 C85 120.0(3) . . ?
C88 C87 C86 117.6(5) . . ?
C86 C87 C88A 118.2(5) . . ?
C87 C88 C89 119.6(8) . . ?
C89A C88A C87 116.5(9) . . ?
C84 C89 C88 121.9(8) . . ?
C88A C89A C84 119.0(9) . . ?
C95 C90 C91 119.2(3) . . ?
C95 C90 P5 117.4(2) . . ?
C91 C90 P5 123.4(3) . . ?
C90 C91 C92 119.5(4) . . ?
C93 C92 C91 121.1(4) . . ?
C92 C93 C94 119.5(4) . . ?
C93 C94 C95 119.9(4) . . ?
C90 C95 C94 120.8(3) . . ?
C97 C96 C101 118.8(3) . . ?
C97 C96 P5 123.6(3) . . ?
C101 C96 P5 117.7(3) . . ?
C96 C97 C98 119.5(4) . . ?
C99 C98 C97 120.5(4) . . ?
C100 C99 C98 120.4(3) . . ?
C99 C100 C101 119.3(4) . . ?
C100 C101 C96 121.5(4) . . ?
C103 C102 C107 119.8(3) . . ?
C103 C102 P6 117.6(2) . . ?
C107 C102 P6 122.4(3) . . ?
C102 C103 C104 120.3(3) . . ?
C105 C104 C103 119.6(4) . . ?
C106 C105 C104 120.5(4) . . ?
C105 C106 C107 120.8(4) . . ?
C106 C107 C102 119.0(4) . . ?
C109 C108 C113 118.3(3) . . ?
C109 C108 P6 120.9(2) . . ?
C113 C108 P6 120.4(2) . . ?
C108 C109 C110 120.5(4) . . ?
C111 C110 C109 120.3(4) . . ?
C110 C111 C112 120.0(4) . . ?
C111 C112 C113 120.3(4) . . ?
C112 C113 C108 120.5(4) . . ?

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
N1 H1 O4S 0.88 1.95 2.816(4) 169.1 .
N2 H2 O3S 0.88 2.40 3.228(6) 156.9 .
N2 H2 O4S 0.88 2.50 3.260(3) 145.6 .
N3 H3 O2S 0.88 2.01 2.861(4) 163.7 .
N4 H4 O2S 0.88 2.27 3.049(4) 147.1 .
N4 H4 O1S 0.88 2.25 3.075(6) 156.7 .
N4 H4 N1S 0.88 2.64 3.516(4) 176.0 .
N1 H1 O4S 0.88 1.95 2.816(4) 169.1 .
N2 H2 O3S 0.88 2.40 3.228(6) 156.9 .
N2 H2 O4S 0.88 2.50 3.260(3) 145.6 .
N3 H3 O2S 0.88 2.01 2.861(4) 163.7 .
N4 H4 O1S 0.88 2.25 3.075(6) 156.7 .
N4 H4 O2S 0.88 2.27 3.049(4) 147.1 .
N4 H4 N1S 0.88 2.64 3.516(4) 176.0 .
C14 H14 O1 0.95 2.29 2.895(3) 120.7 .
C21 H21 O1 0.95 2.35 2.901(3) 116.6 .
C30 H30 O2 0.95 2.35 2.894(4) 116.2 .
C37 H37 O2 0.95 2.44 2.930(5) 111.7 .
N1 H1 O4S 0.88 1.95 2.816(4) 169.1 .
N2 H2 O3S 0.88 2.40 3.228(6) 156.9 .
N2 H2 O4S 0.88 2.50 3.260(3) 145.6 .
N3 H3 O2S 0.88 2.01 2.861(4) 163.7 .
N4 H4 O1S 0.88 2.25 3.075(6) 156.7 .
N4 H4 O2S 0.88 2.27 3.049(4) 147.1 .
N4 H4 N1S 0.88 2.64 3.516(4) 176.0 .
C14 H14 O1 0.95 2.29 2.895(3) 120.7 .
C21 H21 O1 0.95 2.35 2.901(3) 116.6 .
C30 H30 O2 0.95 2.35 2.894(4) 116.2 .
C37 H37 O2 0.95 2.44 2.930(5) 111.7 .

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.062




_vrf_PLAT220_71                  
;
PROBLEM: SNon-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range
        6.4 Ratio 
RESPONSE: The long linear ligands have their C-C triple bond ends
 fixed by the Cu ions while have their t-Bu group ends rotate freely.
 Hence the t-Bu groups have larger anisotropic parameters.
;
####################################################################### 
# 
# 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_33
_database_code_depnum_ccdc_archive 'CCDC 949136'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C107 H86 Cu3 F6 N4 O2 P6, F'
_chemical_formula_sum            'C107 H86 Cu3 F7 N4 O2 P6'
_chemical_formula_weight         1969.23

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.044(4)
_cell_length_b                   26.268(5)
_cell_length_c                   20.139(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                90
_cell_volume                     10534(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7081
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.91

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54662
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20534
_reflns_number_gt                10478
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1096P)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         20534
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.96331(3) 0.77421(2) 0.48029(3) 0.03266(18) Uani 1 1 d . . . . .
Cu2 Cu 0.96593(3) 0.73580(2) 0.36094(3) 0.03242(18) Uani 1 1 d . . . . .
Cu3 Cu 0.94177(4) 0.82906(2) 0.37152(3) 0.03319(19) Uani 1 1 d . . . . .
P1 P 1.00598(9) 0.70390(5) 0.53369(7) 0.0454(4) Uani 1 1 d . . . . .
P2 P 1.01579(12) 0.66246(6) 0.39637(8) 0.0743(7) Uani 1 1 d . . . . .
P3 P 0.92457(7) 0.72763(5) 0.25128(6) 0.0306(3) Uani 1 1 d . . . . .
P4 P 0.90823(11) 0.83969(6) 0.26073(7) 0.0566(5) Uani 1 1 d . . . . .
P5 P 0.94629(8) 0.90510(5) 0.42326(6) 0.0336(3) Uani 1 1 d . . . . .
P6 P 0.95024(8) 0.84201(5) 0.54828(6) 0.0390(4) Uani 1 1 d . . . . .
F1 F 1.6374(2) 1.06915(18) 0.6573(3) 0.120(2) Uani 1 1 d . . . . .
F2 F 1.6952(2) 1.00100(18) 0.6822(2) 0.1006(16) Uani 1 1 d . . . . .
F3 F 1.7069(2) 1.03859(19) 0.5939(4) 0.136(2) Uani 1 1 d . . . . .
F4 F 0.2585(3) 0.5534(2) 0.5601(3) 0.142(3) Uani 1 1 d . . . . .
F5 F 0.1906(3) 0.5790(2) 0.4799(3) 0.127(2) Uani 1 1 d . . . . .
F6 F 0.2003(3) 0.6217(2) 0.5706(3) 0.127(2) Uani 1 1 d . . . . .
F1Q F 0.4531(2) 0.81409(17) 0.3915(3) 0.1017(16) Uani 1 1 d . . . . .
O1 O 1.3677(2) 0.91490(14) 0.55111(18) 0.0437(10) Uani 1 1 d . . . . .
O2 O 0.5293(2) 0.65504(16) 0.4402(2) 0.0522(11) Uani 1 1 d . . . . .
N1 N 1.3655(2) 0.85697(18) 0.4669(2) 0.0470(13) Uani 1 1 d . . . . .
H1A H 1.3916 0.8402 0.4422 0.056 Uiso 1 1 calc R U . . .
N2 N 1.4614(2) 0.90112(18) 0.4989(2) 0.0449(12) Uani 1 1 d . . . . .
H2A H 1.4759 0.8842 0.4656 0.054 Uiso 1 1 calc R U . . .
N3 N 0.5427(2) 0.73813(18) 0.4105(2) 0.0410(11) Uani 1 1 d . . . . .
H3A H 0.5197 0.7660 0.3991 0.049 Uiso 1 1 calc R U . . .
N4 N 0.4401(3) 0.7111(2) 0.4281(3) 0.0553(14) Uani 1 1 d . . . . .
H4A H 0.4274 0.7411 0.4117 0.066 Uiso 1 1 calc R U . . .
C1 C 1.0590(4) 0.6686(2) 0.4809(3) 0.065(2) Uani 1 1 d . . . . .
H1B H 1.1021 0.6869 0.4795 0.078 Uiso 1 1 calc R U . . .
H1C H 1.0691 0.6344 0.5002 0.078 Uiso 1 1 calc R U . . .
C2 C 0.8712(3) 0.7819(2) 0.2239(2) 0.0486(17) Uani 1 1 d . . . . .
H2B H 0.8668 0.7845 0.1746 0.058 Uiso 1 1 calc R U . . .
H2C H 0.8259 0.7771 0.2379 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9791(3) 0.90068(19) 0.5123(2) 0.0416(15) Uani 1 1 d . . . . .
H3B H 1.0288 0.9012 0.5170 0.050 Uiso 1 1 calc R U . . .
H3C H 0.9636 0.9303 0.5367 0.050 Uiso 1 1 calc R U . . .
C4 C 1.0340(3) 0.7922(2) 0.4028(2) 0.0384(14) Uani 1 1 d . . . . .
C5 C 1.0927(3) 0.8010(2) 0.4192(3) 0.0409(14) Uani 1 1 d . . . . .
C6 C 0.8819(3) 0.76652(19) 0.4055(2) 0.0348(13) Uani 1 1 d . . . . .
C7 C 0.8213(3) 0.7614(2) 0.4033(2) 0.0350(13) Uani 1 1 d . . . . .
C8 C 1.3955(3) 0.8928(2) 0.5093(3) 0.0383(14) Uani 1 1 d . . . . .
C9 C 0.5066(3) 0.6981(3) 0.4270(3) 0.0471(15) Uani 1 1 d . . . . .
C10 C 1.1631(3) 0.8136(2) 0.4337(3) 0.0438(15) Uani 1 1 d . . . . .
C11 C 1.2062(3) 0.8101(2) 0.3847(3) 0.0493(16) Uani 1 1 d . . . . .
H11 H 1.1894 0.7975 0.3418 0.059 Uiso 1 1 calc R U . . .
C12 C 1.2728(3) 0.8244(2) 0.3964(3) 0.0516(17) Uani 1 1 d . . . . .
H12 H 1.3014 0.8208 0.3622 0.062 Uiso 1 1 calc R U . . .
C13 C 1.2983(3) 0.8444(2) 0.4591(3) 0.0437(15) Uani 1 1 d . . . . .
C14 C 1.2560(3) 0.8475(2) 0.5073(3) 0.0423(14) Uani 1 1 d . . . . .
H14 H 1.2730 0.8600 0.5502 0.051 Uiso 1 1 calc R U . . .
C15 C 1.1903(3) 0.8331(2) 0.4964(3) 0.0441(15) Uani 1 1 d . . . . .
H15 H 1.1625 0.8363 0.5313 0.053 Uiso 1 1 calc R U . . .
C16 C 1.5077(3) 0.9329(2) 0.5347(3) 0.0456(16) Uani 1 1 d . . . . .
C17 C 1.5674(4) 0.9386(4) 0.5104(4) 0.092(3) Uani 1 1 d . . . . .
H17 H 1.5749 0.9215 0.4703 0.110 Uiso 1 1 calc R U . . .
C18 C 1.6165(4) 0.9679(4) 0.5417(5) 0.102(3) Uani 1 1 d . . . . .
H18 H 1.6583 0.9706 0.5241 0.123 Uiso 1 1 calc R U . . .
C19 C 1.6065(3) 0.9937(2) 0.5983(5) 0.067(2) Uani 1 1 d . . . . .
C20 C 1.5447(4) 0.9887(3) 0.6240(5) 0.105(3) Uani 1 1 d . . . . .
H20 H 1.5364 1.0066 0.6632 0.126 Uiso 1 1 calc R U . . .
C21 C 1.4963(4) 0.9575(3) 0.5918(4) 0.074(2) Uani 1 1 d . . . . .
H21 H 1.4547 0.9530 0.6095 0.089 Uiso 1 1 calc R U . . .
C22 C 1.6576(4) 1.0253(3) 0.6378(6) 0.097(3) Uani 1 1 d . U . . .
C23 C 0.7511(3) 0.7545(2) 0.4044(2) 0.0369(14) Uani 1 1 d . . . . .
C24 C 0.7228(3) 0.7071(2) 0.4129(3) 0.0447(15) Uani 1 1 d . . . . .
H24 H 0.7516 0.6782 0.4173 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6546(3) 0.6996(2) 0.4153(3) 0.0423(14) Uani 1 1 d . . . . .
H25 H 0.6374 0.6664 0.4212 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6117(3) 0.7414(2) 0.4090(2) 0.0377(14) Uani 1 1 d . . . . .
C27 C 0.6390(3) 0.7896(2) 0.4017(2) 0.0367(14) Uani 1 1 d . . . . .
H27 H 0.6103 0.8185 0.3981 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7062(3) 0.7960(2) 0.3994(3) 0.0407(14) Uani 1 1 d . . . . .
H28 H 0.7233 0.8294 0.3943 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3908(4) 0.6809(3) 0.4529(3) 0.0569(18) Uani 1 1 d . . . . .
C30 C 0.3930(4) 0.6292(3) 0.4555(6) 0.112(4) Uani 1 1 d . . . . .
H30 H 0.4295 0.6115 0.4400 0.134 Uiso 1 1 calc R U . . .
C31 C 0.3423(4) 0.6025(3) 0.4806(5) 0.101(3) Uani 1 1 d . . . . .
H31 H 0.3448 0.5664 0.4825 0.121 Uiso 1 1 calc R U . . .
C32 C 0.2892(4) 0.6263(3) 0.5026(3) 0.070(2) Uani 1 1 d . . . . .
C33 C 0.2870(4) 0.6779(3) 0.5008(4) 0.086(3) Uani 1 1 d . . . . .
H33 H 0.2510 0.6955 0.5175 0.103 Uiso 1 1 calc R U . . .
C34 C 0.3365(4) 0.7043(3) 0.4751(4) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.3332 0.7404 0.4724 0.088 Uiso 1 1 calc R U . . .
C35 C 0.2359(5) 0.5949(4) 0.5290(6) 0.107(3) Uani 1 1 d . . . . .
C36 C 1.0581(5) 0.7178(3) 0.6122(3) 0.037(2) Uani 0.615(10) 1 d G . P A 1
C37 C 1.1247(6) 0.7298(4) 0.6061(5) 0.044(4) Uani 0.615(10) 1 d G . P A 1
H37 H 1.1409 0.7281 0.5637 0.052 Uiso 0.615(10) 1 calc R U P A 1
C38 C 1.1675(4) 0.7443(4) 0.6621(6) 0.069(7) Uani 0.615(10) 1 d G . P A 1
H38 H 1.2129 0.7525 0.6580 0.082 Uiso 0.615(10) 1 calc R U P A 1
C39 C 1.1437(4) 0.7468(3) 0.7242(5) 0.054(4) Uani 0.615(10) 1 d G . P A 1
H39 H 1.1729 0.7567 0.7625 0.065 Uiso 0.615(10) 1 calc R U P A 1
C40 C 1.0771(5) 0.7348(4) 0.7303(3) 0.063(4) Uani 0.615(10) 1 d G . P A 1
H40 H 1.0608 0.7365 0.7727 0.076 Uiso 0.615(10) 1 calc R U P A 1
C41 C 1.0343(4) 0.7203(3) 0.6743(3) 0.050(3) Uani 0.615(10) 1 d G . P A 1
H41 H 0.9888 0.7121 0.6784 0.060 Uiso 0.615(10) 1 calc R U P A 1
C42 C 0.9569(6) 0.6520(3) 0.5488(6) 0.046(4) Uani 0.546(14) 1 d G . P A 1
C43 C 0.9793(5) 0.6035(4) 0.5681(6) 0.080(6) Uani 0.546(14) 1 d G . P A 1
H43 H 1.0260 0.5961 0.5727 0.096 Uiso 0.546(14) 1 calc R U P A 1
C44 C 0.9335(7) 0.5660(3) 0.5806(7) 0.099(6) Uani 0.546(14) 1 d G . P A 1
H44 H 0.9488 0.5329 0.5937 0.119 Uiso 0.546(14) 1 calc R U P A 1
C45 C 0.8652(7) 0.5770(4) 0.5738(6) 0.088(6) Uani 0.546(14) 1 d G . P A 1
H45 H 0.8338 0.5514 0.5823 0.105 Uiso 0.546(14) 1 calc R U P A 1
C46 C 0.8428(5) 0.6255(5) 0.5545(7) 0.082(6) Uani 0.546(14) 1 d G . P A 1
H46 H 0.7961 0.6329 0.5499 0.098 Uiso 0.546(14) 1 calc R U P A 1
C47 C 0.8887(7) 0.6630(4) 0.5421(7) 0.060(6) Uani 0.546(14) 1 d G . P A 1
H47 H 0.8734 0.6961 0.5289 0.072 Uiso 0.546(14) 1 calc R U P A 1
C48 C 1.0983(5) 0.6534(4) 0.3410(4) 0.033(4) Uani 0.495(12) 1 d G U P B 1
C49 C 1.1586(6) 0.6794(4) 0.3557(4) 0.053(5) Uani 0.495(12) 1 d G . P B 1
H49 H 1.1652 0.7007 0.3941 0.064 Uiso 0.495(12) 1 calc R U P B 1
C50 C 1.2092(5) 0.6742(5) 0.3145(5) 0.069(5) Uani 0.495(12) 1 d G . P B 1
H50 H 1.2504 0.6920 0.3246 0.083 Uiso 0.495(12) 1 calc R U P B 1
C51 C 1.1996(6) 0.6430(6) 0.2584(5) 0.090(7) Uani 0.495(12) 1 d G . P B 1
H51 H 1.2341 0.6395 0.2302 0.108 Uiso 0.495(12) 1 calc R U P B 1
C52 C 1.1393(7) 0.6170(5) 0.2436(4) 0.132(8) Uani 0.495(12) 1 d G . P B 1
H52 H 1.1327 0.5957 0.2053 0.159 Uiso 0.495(12) 1 calc R U P B 1
C53 C 1.0887(6) 0.6222(4) 0.2849(5) 0.065(5) Uani 0.495(12) 1 d G . P B 1
H53 H 1.0475 0.6045 0.2748 0.078 Uiso 0.495(12) 1 calc R U P B 1
C54 C 0.9826(7) 0.6061(3) 0.3920(6) 0.062(6) Uani 0.511(13) 1 d G . P B 1
C55 C 1.0166(7) 0.5599(4) 0.3980(6) 0.085(6) Uani 0.511(13) 1 d G . P B 1
H55 H 1.0641 0.5592 0.3993 0.101 Uiso 0.511(13) 1 calc R U P B 1
C56 C 0.9811(10) 0.5148(3) 0.4021(6) 0.110(10) Uani 0.511(13) 1 d G . P B 1
H56 H 1.0043 0.4832 0.4062 0.132 Uiso 0.511(13) 1 calc R U P B 1
C57 C 0.9116(10) 0.5159(4) 0.4002(6) 0.095(9) Uani 0.511(13) 1 d G . P B 1
H57 H 0.8873 0.4850 0.4030 0.114 Uiso 0.511(13) 1 calc R U P B 1
C58 C 0.8776(8) 0.5620(5) 0.3941(6) 0.086(7) Uani 0.511(13) 1 d G . P B 1
H58 H 0.8301 0.5628 0.3928 0.104 Uiso 0.511(13) 1 calc R U P B 1
C59 C 0.9131(7) 0.6072(3) 0.3900(7) 0.047(4) Uani 0.511(13) 1 d G . P B 1
H59 H 0.8899 0.6387 0.3859 0.056 Uiso 0.511(13) 1 calc R U P B 1
C60 C 0.9801(3) 0.72349(18) 0.1866(2) 0.0333(13) Uani 1 1 d . . . . .
C61 C 1.0485(3) 0.7298(3) 0.2036(3) 0.0592(18) Uani 1 1 d . . . . .
H61 H 1.0662 0.7341 0.2490 0.071 Uiso 1 1 calc R U . . .
C62 C 1.0914(4) 0.7297(3) 0.1536(4) 0.090(3) Uani 1 1 d . . . . .
H62 H 1.1381 0.7353 0.1647 0.108 Uiso 1 1 calc R U . . .
C63 C 1.0662(4) 0.7214(3) 0.0888(4) 0.077(2) Uani 1 1 d . . . . .
H63 H 1.0960 0.7203 0.0555 0.093 Uiso 1 1 calc R U . . .
C64 C 1.0012(4) 0.7148(2) 0.0712(3) 0.0474(16) Uani 1 1 d . . . . .
H64 H 0.9845 0.7099 0.0255 0.057 Uiso 1 1 calc R U . . .
C65 C 0.9580(3) 0.71523(18) 0.1193(2) 0.0379(14) Uani 1 1 d . . . . .
H65 H 0.9115 0.7097 0.1064 0.046 Uiso 1 1 calc R U . . .
C66 C 0.8679(3) 0.6746(2) 0.2349(2) 0.0365(13) Uani 1 1 d . . . . .
C67 C 0.8843(3) 0.6303(2) 0.2050(3) 0.0490(16) Uani 1 1 d . . . . .
H67 H 0.9264 0.6273 0.1881 0.059 Uiso 1 1 calc R U . . .
C68 C 0.8394(4) 0.5893(3) 0.1992(3) 0.064(2) Uani 1 1 d . . . . .
H68 H 0.8515 0.5581 0.1800 0.077 Uiso 1 1 calc R U . . .
C69 C 0.7783(4) 0.5946(3) 0.2214(4) 0.082(3) Uani 1 1 d . . . . .
H69 H 0.7463 0.5679 0.2137 0.099 Uiso 1 1 calc R U . . .
C70 C 0.7620(4) 0.6364(4) 0.2539(4) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.7205 0.6381 0.2723 0.111 Uiso 1 1 calc R U . . .
C71 C 0.8052(3) 0.6767(3) 0.2605(3) 0.0615(19) Uani 1 1 d . . . . .
H71 H 0.7930 0.7066 0.2826 0.074 Uiso 1 1 calc R U . . .
C72 C 0.9729(5) 0.8538(2) 0.2107(3) 0.080(3) Uani 1 1 d . . . . .
C73 C 1.0379(6) 0.8629(3) 0.2429(4) 0.097(3) Uani 1 1 d . . . . .
H73 H 1.0445 0.8613 0.2903 0.116 Uiso 1 1 calc R U . . .
C74 C 1.0920(7) 0.8738(4) 0.2097(5) 0.149(5) Uani 1 1 d . . . . .
H74 H 1.1347 0.8819 0.2328 0.179 Uiso 1 1 calc R U . . .
C75 C 1.0805(8) 0.8722(5) 0.1375(5) 0.173(7) Uani 1 1 d . . . . .
H75 H 1.1172 0.8765 0.1120 0.207 Uiso 1 1 calc R U . . .
C76 C 1.0179(9) 0.8647(4) 0.1059(5) 0.165(7) Uani 1 1 d . . . . .
H76 H 1.0107 0.8663 0.0585 0.198 Uiso 1 1 calc R U . . .
C77 C 0.9658(6) 0.8552(3) 0.1406(3) 0.111(4) Uani 1 1 d . . . . .
H77 H 0.9228 0.8491 0.1168 0.133 Uiso 1 1 calc R U . . .
C78 C 0.8348(4) 0.8845(2) 0.2391(4) 0.051(3) Uani 0.684(8) 1 d G . P C 1
C79 C 0.7683(4) 0.8713(2) 0.2433(4) 0.065(3) Uani 0.684(8) 1 d G . P C 1
H79 H 0.7570 0.8371 0.2524 0.078 Uiso 0.684(8) 1 calc R U P C 1
C80 C 0.7183(4) 0.9081(3) 0.2342(4) 0.089(4) Uani 0.684(8) 1 d G . P C 1
H80 H 0.6729 0.8991 0.2371 0.106 Uiso 0.684(8) 1 calc R U P C 1
C81 C 0.7349(4) 0.9582(3) 0.2209(4) 0.093(4) Uani 0.684(8) 1 d G U P C 1
H81 H 0.7007 0.9834 0.2147 0.112 Uiso 0.684(8) 1 calc R U P C 1
C82 C 0.8014(5) 0.9714(2) 0.2167(4) 0.089(4) Uani 0.684(8) 1 d G U P C 1
H82 H 0.8127 1.0057 0.2076 0.106 Uiso 0.684(8) 1 calc R U P C 1
C83 C 0.8514(4) 0.9346(3) 0.2258(4) 0.070(4) Uani 0.684(8) 1 d G . P C 1
H83 H 0.8969 0.9436 0.2229 0.084 Uiso 0.684(8) 1 calc R U P C 1
C84 C 1.0074(3) 0.94567(19) 0.3890(3) 0.0408(14) Uani 1 1 d . . . . .
C85 C 1.0744(3) 0.9322(2) 0.3988(3) 0.0483(16) Uani 1 1 d . . . . .
H85 H 1.0885 0.9055 0.4289 0.058 Uiso 1 1 calc R U . . .
C86 C 1.1214(4) 0.9573(3) 0.3652(4) 0.067(2) Uani 1 1 d . . . . .
H86 H 1.1671 0.9470 0.3715 0.080 Uiso 1 1 calc R U . . .
C87 C 1.1025(4) 0.9964(3) 0.3235(4) 0.082(2) Uani 1 1 d . . . . .
H87 H 1.1347 1.0135 0.3005 0.099 Uiso 1 1 calc R U . . .
C88 C 1.0356(4) 1.0114(3) 0.3144(4) 0.070(2) Uani 1 1 d . . . . .
H88 H 1.0223 1.0392 0.2857 0.084 Uiso 1 1 calc R U . . .
C89 C 0.9887(4) 0.9866(2) 0.3465(3) 0.0550(17) Uani 1 1 d . . . . .
H89 H 0.9431 0.9972 0.3398 0.066 Uiso 1 1 calc R U . . .
C90 C 0.8719(3) 0.94379(19) 0.4247(2) 0.0389(14) Uani 1 1 d . . . . .
C91 C 0.8104(3) 0.9238(2) 0.3989(3) 0.0446(15) Uani 1 1 d . . . . .
H91 H 0.8084 0.8909 0.3790 0.053 Uiso 1 1 calc R U . . .
C92 C 0.7523(3) 0.9510(3) 0.4017(3) 0.0568(17) Uani 1 1 d . . . . .
H92 H 0.7102 0.9367 0.3846 0.068 Uiso 1 1 calc R U . . .
C93 C 0.7551(4) 0.9993(3) 0.4296(3) 0.0608(19) Uani 1 1 d . . . . .
H93 H 0.7152 1.0185 0.4308 0.073 Uiso 1 1 calc R U . . .
C94 C 0.8157(4) 1.0193(2) 0.4555(3) 0.0558(18) Uani 1 1 d . . . . .
H94 H 0.8174 1.0522 0.4754 0.067 Uiso 1 1 calc R U . . .
C95 C 0.8731(4) 0.9926(2) 0.4530(3) 0.0490(16) Uani 1 1 d . . . . .
H95 H 0.9148 1.0072 0.4706 0.059 Uiso 1 1 calc R U . . .
C96 C 0.8635(3) 0.8530(2) 0.5600(2) 0.0425(15) Uani 1 1 d . . . . .
C97 C 0.8196(3) 0.8125(3) 0.5551(3) 0.0504(16) Uani 1 1 d . . . . .
H97 H 0.8351 0.7799 0.5432 0.060 Uiso 1 1 calc R U . . .
C98 C 0.7540(4) 0.8183(3) 0.5670(3) 0.067(2) Uani 1 1 d . . . . .
H98 H 0.7249 0.7896 0.5624 0.081 Uiso 1 1 calc R U . . .
C99 C 0.7296(5) 0.8638(4) 0.5852(4) 0.087(3) Uani 1 1 d . . . . .
H99 H 0.6845 0.8672 0.5948 0.105 Uiso 1 1 calc R U . . .
C100 C 0.7720(6) 0.9044(4) 0.5891(4) 0.111(4) Uani 1 1 d . . . . .
H100 H 0.7555 0.9369 0.6000 0.133 Uiso 1 1 calc R U . . .
C101 C 0.8378(5) 0.8999(3) 0.5778(3) 0.085(3) Uani 1 1 d . . . . .
H101 H 0.8663 0.9289 0.5820 0.102 Uiso 1 1 calc R U . . .
C102 C 0.9817(7) 0.8502(5) 0.6369(5) 0.030(3) Uani 0.618(10) 1 d . U P D 1
C103 C 0.9462(6) 0.8410(3) 0.6889(4) 0.046(3) Uani 0.618(10) 1 d . . P D 1
H103 H 0.9010 0.8299 0.6800 0.056 Uiso 0.618(10) 1 calc R U P D 1
C104 C 0.9738(7) 0.8474(4) 0.7549(4) 0.057(4) Uani 0.618(10) 1 d . . P D 1
H104 H 0.9485 0.8392 0.7905 0.068 Uiso 0.618(10) 1 calc R U P D 1
C105 C 1.0370(9) 0.8654(5) 0.7675(6) 0.065(4) Uani 0.618(10) 1 d . . P D 1
H105 H 1.0552 0.8725 0.8122 0.078 Uiso 0.618(10) 1 calc R U P D 1
C106 C 1.0752(12) 0.8735(8) 0.7157(9) 0.089(9) Uani 0.618(10) 1 d . . P D 1
H106 H 1.1206 0.8842 0.7245 0.107 Uiso 0.618(10) 1 calc R U P D 1
C107 C 1.0468(10) 0.8659(8) 0.6515(8) 0.055(5) Uani 0.618(10) 1 d . . P D 1
H107 H 1.0730 0.8718 0.6159 0.066 Uiso 0.618(10) 1 calc R U P D 1
C202 C 1.0051(9) 0.8415(7) 0.6305(5) 0.031(6) Uani 0.382(10) 1 d G . P D 2
C203 C 0.9898(6) 0.8032(6) 0.6739(5) 0.063(6) Uani 0.382(10) 1 d G . P D 2
H203 H 0.9598 0.7767 0.6583 0.075 Uiso 0.382(10) 1 calc R U P D 2
C204 C 1.0185(7) 0.8036(6) 0.7400(5) 0.074(7) Uani 0.382(10) 1 d G . P D 2
H204 H 1.0081 0.7774 0.7697 0.089 Uiso 0.382(10) 1 calc R U P D 2
C205 C 1.0625(7) 0.8424(7) 0.7628(6) 0.063(7) Uani 0.382(10) 1 d G . P D 2
H205 H 1.0821 0.8427 0.8081 0.076 Uiso 0.382(10) 1 calc R U P D 2
C206 C 1.0778(10) 0.8807(7) 0.7195(10) 0.041(8) Uani 0.382(10) 1 d G U P D 2
H206 H 1.1078 0.9072 0.7350 0.049 Uiso 0.382(10) 1 calc R U P D 2
C207 C 1.0490(11) 0.8803(6) 0.6533(9) 0.035(7) Uani 0.382(10) 1 d G . P D 2
H207 H 1.0595 0.9065 0.6236 0.042 Uiso 0.382(10) 1 calc R U P D 2
C36A C 1.0720(9) 0.7098(5) 0.6046(4) 0.037(2) Uani 0.385(10) 1 d G . P A 2
C37A C 1.1227(10) 0.7457(6) 0.6034(7) 0.029(5) Uani 0.385(10) 1 d G U P A 2
H37A H 1.1276 0.7638 0.5634 0.035 Uiso 0.385(10) 1 calc R U P A 2
C38A C 1.1663(8) 0.7552(5) 0.6609(10) 0.040(7) Uani 0.385(10) 1 d G . P A 2
H38A H 1.2010 0.7798 0.6601 0.048 Uiso 0.385(10) 1 calc R U P A 2
C39A C 1.1592(7) 0.7288(6) 0.7194(8) 0.054(4) Uani 0.385(10) 1 d G . P A 2
H39A H 1.1889 0.7353 0.7587 0.065 Uiso 0.385(10) 1 calc R U P A 2
C40A C 1.1084(8) 0.6929(6) 0.7205(5) 0.069(7) Uani 0.385(10) 1 d G . P A 2
H40A H 1.1035 0.6748 0.7606 0.083 Uiso 0.385(10) 1 calc R U P A 2
C41A C 1.0648(7) 0.6833(5) 0.6631(5) 0.050(5) Uani 0.385(10) 1 d G . P A 2
H41A H 1.0301 0.6588 0.6639 0.060 Uiso 0.385(10) 1 calc R U P A 2
C42A C 0.9374(7) 0.6621(4) 0.5670(6) 0.040(5) Uani 0.454(14) 1 d G . P A 2
C43A C 0.9556(7) 0.6239(4) 0.6133(6) 0.062(5) Uani 0.454(14) 1 d G . P A 2
H43A H 1.0013 0.6196 0.6307 0.074 Uiso 0.454(14) 1 calc R U P A 2
C44A C 0.9069(8) 0.5919(4) 0.6342(7) 0.096(9) Uani 0.454(14) 1 d G . P A 2
H44A H 0.9193 0.5658 0.6659 0.115 Uiso 0.454(14) 1 calc R U P A 2
C45A C 0.8399(7) 0.5981(6) 0.6088(8) 0.104(9) Uani 0.454(14) 1 d G . P A 2
H45A H 0.8066 0.5762 0.6231 0.125 Uiso 0.454(14) 1 calc R U P A 2
C46A C 0.8217(6) 0.6363(7) 0.5625(9) 0.084(8) Uani 0.454(14) 1 d G . P A 2
H46A H 0.7760 0.6405 0.5451 0.101 Uiso 0.454(14) 1 calc R U P A 2
C47A C 0.8704(8) 0.6683(6) 0.5416(8) 0.060(7) Uani 0.454(14) 1 d G . P A 2
H47A H 0.8580 0.6944 0.5100 0.072 Uiso 0.454(14) 1 calc R U P A 2
C48A C 1.0692(5) 0.6336(4) 0.3554(4) 0.046(4) Uani 0.505(12) 1 d G . P B 2
C49A C 1.1305(6) 0.6586(4) 0.3583(5) 0.057(5) Uani 0.505(12) 1 d G . P B 2
H49A H 1.1399 0.6864 0.3881 0.068 Uiso 0.505(12) 1 calc R U P B 2
C50A C 1.1781(5) 0.6431(5) 0.3175(6) 0.076(5) Uani 0.505(12) 1 d G . P B 2
H50A H 1.2201 0.6602 0.3194 0.091 Uiso 0.505(12) 1 calc R U P B 2
C51A C 1.1644(6) 0.6025(6) 0.2738(7) 0.125(10) Uani 0.505(12) 1 d G . P B 2
H51A H 1.1969 0.5918 0.2459 0.150 Uiso 0.505(12) 1 calc R U P B 2
C52A C 1.1030(6) 0.5774(6) 0.2709(7) 0.132(8) Uani 0.505(12) 1 d G . P B 2
H52A H 1.0936 0.5497 0.2410 0.159 Uiso 0.505(12) 1 calc R U P B 2
C53A C 1.0554(5) 0.5930(5) 0.3117(6) 0.101(8) Uani 0.505(12) 1 d G . P B 2
H53A H 1.0135 0.5759 0.3097 0.121 Uiso 0.505(12) 1 calc R U P B 2
C54A C 0.9487(6) 0.6066(3) 0.4088(6) 0.045(5) Uani 0.489(13) 1 d G . P B 2
C55A C 0.9696(7) 0.5603(4) 0.4376(7) 0.081(7) Uani 0.489(13) 1 d G . P B 2
H55A H 1.0155 0.5553 0.4540 0.097 Uiso 0.489(13) 1 calc R U P B 2
C56A C 0.9234(9) 0.5214(3) 0.4424(6) 0.091(7) Uani 0.489(13) 1 d G . P B 2
H56A H 0.9377 0.4898 0.4621 0.109 Uiso 0.489(13) 1 calc R U P B 2
C57A C 0.8563(8) 0.5287(4) 0.4184(5) 0.082(7) Uani 0.489(13) 1 d G . P B 2
H57A H 0.8247 0.5021 0.4217 0.098 Uiso 0.489(13) 1 calc R U P B 2
C58A C 0.8354(6) 0.5750(4) 0.3896(6) 0.061(5) Uani 0.489(13) 1 d G . P B 2
H58A H 0.7895 0.5800 0.3732 0.073 Uiso 0.489(13) 1 calc R U P B 2
C59A C 0.8815(6) 0.6139(3) 0.3848(6) 0.047(4) Uani 0.489(13) 1 d G . P B 2
H59A H 0.8672 0.6455 0.3651 0.056 Uiso 0.489(13) 1 calc R U P B 2
C78A C 0.8710(9) 0.8949(5) 0.2290(9) 0.051(3) Uani 0.316(8) 1 d G . P C 2
C79A C 0.8978(8) 0.9428(6) 0.2191(8) 0.065(3) Uani 0.316(8) 1 d G . P C 2
H79A H 0.9451 0.9471 0.2220 0.078 Uiso 0.316(8) 1 calc R U P C 2
C80A C 0.8554(10) 0.9842(5) 0.2048(8) 0.089(4) Uani 0.316(8) 1 d G . P C 2
H80A H 0.8738 1.0169 0.1980 0.106 Uiso 0.316(8) 1 calc R U P C 2
C81A C 0.7862(10) 0.9778(6) 0.2005(10) 0.093(4) Uani 0.316(8) 1 d G U P C 2
H81A H 0.7573 1.0061 0.1908 0.112 Uiso 0.316(8) 1 calc R U P C 2
C82A C 0.7594(8) 0.9300(7) 0.2105(9) 0.089(4) Uani 0.316(8) 1 d G U P C 2
H82A H 0.7121 0.9256 0.2076 0.106 Uiso 0.316(8) 1 calc R U P C 2
C83A C 0.8018(9) 0.8885(5) 0.2248(9) 0.070(4) Uani 0.316(8) 1 d G . P C 2
H83A H 0.7835 0.8558 0.2316 0.084 Uiso 0.316(8) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.100(6) . ?
Cu1 P1 2.2558(15) . ?
Cu1 C4 2.274(6) . ?
Cu1 P6 2.2798(15) . ?
Cu1 Cu2 2.6127(9) . ?
Cu1 Cu3 2.6160(9) . ?
Cu2 C4 2.121(6) . ?
Cu2 C6 2.153(6) . ?
Cu2 P2 2.2488(16) . ?
Cu2 P3 2.2786(14) . ?
Cu2 Cu3 2.5108(9) . ?
Cu3 C4 2.117(6) . ?
Cu3 C6 2.189(6) . ?
Cu3 P5 2.2498(14) . ?
Cu3 P4 2.2728(15) . ?
P1 C42 1.728(8) . ?
P1 C36 1.829(7) . ?
P1 C1 1.837(7) . ?
P1 C36A 1.838(13) . ?
P1 C42A 1.939(11) . ?
P2 C48A 1.613(8) . ?
P2 C54 1.621(9) . ?
P2 C1 1.828(5) . ?
P2 C54A 2.026(10) . ?
P2 C48 2.112(9) . ?
P3 C66 1.804(5) . ?
P3 C60 1.810(6) . ?
P3 C2 1.829(5) . ?
P4 C78A 1.721(12) . ?
P4 C72 1.769(9) . ?
P4 C2 1.810(6) . ?
P4 C78 1.896(5) . ?
P5 C90 1.807(6) . ?
P5 C84 1.818(6) . ?
P5 C3 1.842(5) . ?
P6 C96 1.804(7) . ?
P6 C3 1.825(5) . ?
P6 C102 1.836(11) . ?
P6 C202 1.880(12) . ?
F1 C22 1.298(10) . ?
F2 C22 1.271(8) . ?
F3 C22 1.442(11) . ?
F4 C35 1.313(9) . ?
F5 C35 1.332(11) . ?
F6 C35 1.357(11) . ?
O1 C8 1.210(6) . ?
O2 C9 1.237(7) . ?
N1 C8 1.362(7) . ?
N1 C13 1.380(8) . ?
N2 C8 1.379(7) . ?
N2 C16 1.388(8) . ?
N3 C9 1.340(8) . ?
N3 C26 1.389(7) . ?
N4 C9 1.379(8) . ?
N4 C29 1.402(8) . ?
C4 C5 1.208(8) . ?
C5 C10 1.446(8) . ?
C6 C7 1.219(8) . ?
C7 C23 1.420(8) . ?
C10 C11 1.387(8) . ?
C10 C15 1.414(7) . ?
C11 C12 1.381(9) . ?
C12 C13 1.409(8) . ?
C13 C14 1.361(8) . ?
C14 C15 1.363(8) . ?
C16 C17 1.350(9) . ?
C16 C21 1.360(9) . ?
C17 C18 1.350(12) . ?
C18 C19 1.359(12) . ?
C19 C20 1.403(11) . ?
C19 C22 1.478(11) . ?
C20 C21 1.376(9) . ?
C23 C24 1.389(8) . ?
C23 C28 1.410(7) . ?
C24 C25 1.387(8) . ?
C25 C26 1.392(7) . ?
C26 C27 1.394(8) . ?
C27 C28 1.364(8) . ?
C29 C30 1.361(10) . ?
C29 C34 1.370(9) . ?
C30 C31 1.376(11) . ?
C31 C32 1.352(11) . ?
C32 C33 1.356(11) . ?
C32 C35 1.496(12) . ?
C33 C34 1.361(10) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C60 C61 1.385(8) . ?
C60 C65 1.394(7) . ?
C61 C62 1.397(10) . ?
C62 C63 1.360(10) . ?
C63 C64 1.322(10) . ?
C64 C65 1.372(8) . ?
C66 C67 1.367(8) . ?
C66 C71 1.411(9) . ?
C67 C68 1.400(8) . ?
C68 C69 1.358(10) . ?
C69 C70 1.338(11) . ?
C70 C71 1.364(10) . ?
C72 C77 1.403(9) . ?
C72 C73 1.408(12) . ?
C73 C74 1.369(13) . ?
C74 C75 1.446(14) . ?
C75 C76 1.356(19) . ?
C76 C77 1.345(15) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C84 C85 1.382(8) . ?
C84 C89 1.399(7) . ?
C85 C86 1.388(9) . ?
C86 C87 1.354(10) . ?
C87 C88 1.389(10) . ?
C88 C89 1.364(9) . ?
C90 C91 1.387(8) . ?
C90 C95 1.403(7) . ?
C91 C92 1.373(8) . ?
C92 C93 1.387(9) . ?
C93 C94 1.369(9) . ?
C94 C95 1.353(9) . ?
C96 C97 1.376(8) . ?
C96 C101 1.399(9) . ?
C97 C98 1.371(9) . ?
C98 C99 1.358(10) . ?
C99 C100 1.362(13) . ?
C100 C101 1.369(12) . ?
C102 C103 1.353(15) . ?
C102 C107 1.37(2) . ?
C103 C104 1.389(12) . ?
C104 C105 1.349(18) . ?
C105 C106 1.38(3) . ?
C106 C107 1.365(18) . ?
C202 C203 1.3900 . ?
C202 C207 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C207 1.3900 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A C47A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A C53A 1.3900 . ?
C49A C50A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C58A C59A 1.3900 . ?
C78A C79A 1.3900 . ?
C78A C83A 1.3900 . ?
C79A C80A 1.3900 . ?
C80A C81A 1.3900 . ?
C81A C82A 1.3900 . ?
C82A C83A 1.3900 . ?

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
C6 Cu1 P1 118.97(15) . . ?
C6 Cu1 C4 91.2(2) . . ?
P1 Cu1 C4 105.39(14) . . ?
C6 Cu1 P6 111.89(15) . . ?
P1 Cu1 P6 114.62(6) . . ?
C4 Cu1 P6 111.93(14) . . ?
C6 Cu1 Cu2 53.03(15) . . ?
P1 Cu1 Cu2 94.36(5) . . ?
C4 Cu1 Cu2 50.88(13) . . ?
P6 Cu1 Cu2 150.45(4) . . ?
C6 Cu1 Cu3 53.99(15) . . ?
P1 Cu1 Cu3 150.15(5) . . ?
C4 Cu1 Cu3 50.72(14) . . ?
P6 Cu1 Cu3 93.06(4) . . ?
Cu2 Cu1 Cu3 57.40(3) . . ?
C4 Cu2 C6 94.1(2) . . ?
C4 Cu2 P2 103.30(15) . . ?
C6 Cu2 P2 121.95(15) . . ?
C4 Cu2 P3 126.64(15) . . ?
C6 Cu2 P3 102.93(14) . . ?
P2 Cu2 P3 109.03(6) . . ?
C4 Cu2 Cu3 53.60(15) . . ?
C6 Cu2 Cu3 55.35(14) . . ?
P2 Cu2 Cu3 153.12(5) . . ?
P3 Cu2 Cu3 97.00(4) . . ?
C4 Cu2 Cu1 56.27(15) . . ?
C6 Cu2 Cu1 51.19(14) . . ?
P2 Cu2 Cu1 95.39(5) . . ?
P3 Cu2 Cu1 152.20(5) . . ?
Cu3 Cu2 Cu1 61.37(2) . . ?
C4 Cu3 C6 93.1(2) . . ?
C4 Cu3 P5 106.32(15) . . ?
C6 Cu3 P5 121.07(14) . . ?
C4 Cu3 P4 119.88(15) . . ?
C6 Cu3 P4 106.72(14) . . ?
P5 Cu3 P4 109.71(5) . . ?
C4 Cu3 Cu2 53.75(15) . . ?
C6 Cu3 Cu2 54.01(14) . . ?
P5 Cu3 Cu2 155.17(4) . . ?
P4 Cu3 Cu2 94.29(4) . . ?
C4 Cu3 Cu1 56.24(15) . . ?
C6 Cu3 Cu1 50.89(14) . . ?
P5 Cu3 Cu1 96.15(4) . . ?
P4 Cu3 Cu1 153.08(5) . . ?
Cu2 Cu3 Cu1 61.23(2) . . ?
C42 P1 C36 106.6(5) . . ?
C42 P1 C1 94.7(5) . . ?
C36 P1 C1 106.8(4) . . ?
C1 P1 C36A 94.5(6) . . ?
C1 P1 C42A 113.3(5) . . ?
C36A P1 C42A 104.7(6) . . ?
C42 P1 Cu1 122.5(4) . . ?
C36 P1 Cu1 113.4(3) . . ?
C1 P1 Cu1 110.49(19) . . ?
C36A P1 Cu1 120.1(5) . . ?
C42A P1 Cu1 112.6(4) . . ?
C48A P2 C1 104.3(4) . . ?
C54 P2 C1 106.3(5) . . ?
C48A P2 C54A 102.2(6) . . ?
C1 P2 C54A 101.6(4) . . ?
C54 P2 C48 102.1(6) . . ?
C1 P2 C48 100.7(4) . . ?
C48A P2 Cu2 122.5(4) . . ?
C54 P2 Cu2 126.9(4) . . ?
C1 P2 Cu2 111.45(19) . . ?
C54A P2 Cu2 112.5(3) . . ?
C48 P2 Cu2 106.0(3) . . ?
C66 P3 C60 104.4(2) . . ?
C66 P3 C2 102.3(3) . . ?
C60 P3 C2 102.5(3) . . ?
C66 P3 Cu2 113.66(17) . . ?
C60 P3 Cu2 121.14(18) . . ?
C2 P3 Cu2 110.72(16) . . ?
C78A P4 C72 85.8(7) . . ?
C78A P4 C2 114.5(7) . . ?
C72 P4 C2 103.6(3) . . ?
C72 P4 C78 109.8(4) . . ?
C2 P4 C78 98.9(3) . . ?
C78A P4 Cu3 122.3(6) . . ?
C72 P4 Cu3 115.6(3) . . ?
C2 P4 Cu3 111.11(18) . . ?
C78 P4 Cu3 115.9(2) . . ?
C90 P5 C84 105.6(3) . . ?
C90 P5 C3 102.9(3) . . ?
C84 P5 C3 103.0(3) . . ?
C90 P5 Cu3 121.16(19) . . ?
C84 P5 Cu3 109.74(18) . . ?
C3 P5 Cu3 112.70(17) . . ?
C96 P6 C3 105.8(3) . . ?
C96 P6 C102 94.8(5) . . ?
C3 P6 C102 101.4(4) . . ?
C96 P6 C202 111.1(5) . . ?
C3 P6 C202 100.1(5) . . ?
C96 P6 Cu1 112.47(18) . . ?
C3 P6 Cu1 110.97(19) . . ?
C102 P6 Cu1 128.6(4) . . ?
C202 P6 Cu1 115.3(5) . . ?
C8 N1 C13 126.3(5) . . ?
C8 N2 C16 127.8(5) . . ?
C9 N3 C26 128.4(5) . . ?
C9 N4 C29 125.9(6) . . ?
P2 C1 P1 109.8(3) . . ?
P4 C2 P3 109.4(3) . . ?
P6 C3 P5 110.2(3) . . ?
C5 C4 Cu3 141.6(5) . . ?
C5 C4 Cu2 143.6(5) . . ?
Cu3 C4 Cu2 72.65(19) . . ?
C5 C4 Cu1 121.1(4) . . ?
Cu3 C4 Cu1 73.04(19) . . ?
Cu2 C4 Cu1 72.85(19) . . ?
C4 C5 C10 175.4(6) . . ?
C7 C6 Cu1 136.6(4) . . ?
C7 C6 Cu2 140.1(4) . . ?
Cu1 C6 Cu2 75.8(2) . . ?
C7 C6 Cu3 130.7(4) . . ?
Cu1 C6 Cu3 75.1(2) . . ?
Cu2 C6 Cu3 70.64(19) . . ?
C6 C7 C23 176.9(5) . . ?
O1 C8 N1 124.2(6) . . ?
O1 C8 N2 123.7(5) . . ?
N1 C8 N2 112.1(5) . . ?
O2 C9 N3 125.1(6) . . ?
O2 C9 N4 123.8(6) . . ?
N3 C9 N4 111.1(6) . . ?
C11 C10 C15 116.8(6) . . ?
C11 C10 C5 121.0(5) . . ?
C15 C10 C5 122.1(6) . . ?
C12 C11 C10 122.0(5) . . ?
C11 C12 C13 119.9(6) . . ?
C14 C13 N1 125.7(5) . . ?
C14 C13 C12 118.1(6) . . ?
N1 C13 C12 116.1(6) . . ?
C13 C14 C15 122.4(5) . . ?
C14 C15 C10 120.8(6) . . ?
C17 C16 C21 119.7(7) . . ?
C17 C16 N2 116.4(7) . . ?
C21 C16 N2 123.8(6) . . ?
C18 C17 C16 121.5(9) . . ?
C17 C18 C19 120.4(8) . . ?
C18 C19 C20 118.9(7) . . ?
C18 C19 C22 124.9(9) . . ?
C20 C19 C22 116.1(9) . . ?
C21 C20 C19 119.1(8) . . ?
C16 C21 C20 120.2(7) . . ?
F2 C22 F1 114.4(9) . . ?
F2 C22 F3 99.3(7) . . ?
F1 C22 F3 103.3(6) . . ?
F2 C22 C19 114.5(7) . . ?
F1 C22 C19 116.1(7) . . ?
F3 C22 C19 106.7(9) . . ?
C24 C23 C28 115.9(5) . . ?
C24 C23 C7 122.4(5) . . ?
C28 C23 C7 121.7(5) . . ?
C25 C24 C23 123.3(5) . . ?
C24 C25 C26 119.1(6) . . ?
N3 C26 C25 123.8(5) . . ?
N3 C26 C27 117.6(5) . . ?
C25 C26 C27 118.6(5) . . ?
C28 C27 C26 121.2(5) . . ?
C27 C28 C23 121.7(5) . . ?
C30 C29 C34 117.3(8) . . ?
C30 C29 N4 124.0(7) . . ?
C34 C29 N4 118.8(7) . . ?
C29 C30 C31 120.1(8) . . ?
C32 C31 C30 121.8(8) . . ?
C31 C32 C33 118.5(8) . . ?
C31 C32 C35 119.0(8) . . ?
C33 C32 C35 122.5(8) . . ?
C32 C33 C34 119.8(8) . . ?
C33 C34 C29 122.5(8) . . ?
F4 C35 F5 105.2(10) . . ?
F4 C35 F6 108.3(8) . . ?
F5 C35 F6 105.1(8) . . ?
F4 C35 C32 113.9(8) . . ?
F5 C35 C32 111.4(8) . . ?
F6 C35 C32 112.4(9) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P1 115.4(6) . . ?
C41 C36 P1 124.5(6) . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C36 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 P1 126.8(7) . . ?
C47 C42 P1 113.1(7) . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C42 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P2 123.1(5) . . ?
C53 C48 P2 116.8(5) . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 P2 126.8(6) . . ?
C59 C54 P2 112.7(6) . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
C61 C60 C65 116.9(6) . . ?
C61 C60 P3 119.3(4) . . ?
C65 C60 P3 123.8(5) . . ?
C60 C61 C62 119.7(6) . . ?
C63 C62 C61 120.0(7) . . ?
C64 C63 C62 121.7(7) . . ?
C63 C64 C65 119.4(6) . . ?
C64 C65 C60 122.2(6) . . ?
C67 C66 C71 117.5(5) . . ?
C67 C66 P3 124.0(5) . . ?
C71 C66 P3 118.1(4) . . ?
C66 C67 C68 120.5(6) . . ?
C69 C68 C67 119.3(7) . . ?
C70 C69 C68 121.6(7) . . ?
C69 C70 C71 119.7(8) . . ?
C70 C71 C66 121.1(7) . . ?
C77 C72 C73 116.2(9) . . ?
C77 C72 P4 125.6(8) . . ?
C73 C72 P4 118.2(5) . . ?
C74 C73 C72 123.6(9) . . ?
C73 C74 C75 116.2(12) . . ?
C76 C75 C74 120.5(11) . . ?
C77 C76 C75 121.1(9) . . ?
C76 C77 C72 122.1(11) . . ?
C79 C78 C83 120.0 . . ?
C79 C78 P4 123.7(4) . . ?
C83 C78 P4 115.8(4) . . ?
C78 C79 C80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C78 120.0 . . ?
C85 C84 C89 118.2(6) . . ?
C85 C84 P5 118.8(4) . . ?
C89 C84 P5 122.6(5) . . ?
C84 C85 C86 120.8(6) . . ?
C87 C86 C85 120.3(7) . . ?
C86 C87 C88 119.6(7) . . ?
C89 C88 C87 120.6(7) . . ?
C88 C89 C84 120.4(7) . . ?
C91 C90 C95 118.2(6) . . ?
C91 C90 P5 118.7(4) . . ?
C95 C90 P5 123.0(5) . . ?
C92 C91 C90 120.6(6) . . ?
C91 C92 C93 119.8(7) . . ?
C94 C93 C92 119.9(6) . . ?
C95 C94 C93 120.5(6) . . ?
C94 C95 C90 120.9(6) . . ?
C97 C96 C101 116.6(7) . . ?
C97 C96 P6 119.0(5) . . ?
C101 C96 P6 124.3(6) . . ?
C98 C97 C96 121.3(6) . . ?
C99 C98 C97 121.8(8) . . ?
C98 C99 C100 117.6(9) . . ?
C99 C100 C101 122.1(8) . . ?
C100 C101 C96 120.6(8) . . ?
C103 C102 C107 117.3(10) . . ?
C103 C102 P6 125.4(10) . . ?
C107 C102 P6 117.3(11) . . ?
C102 C103 C104 122.1(11) . . ?
C105 C104 C103 119.0(11) . . ?
C104 C105 C106 120.1(11) . . ?
C107 C106 C105 119.0(16) . . ?
C106 C107 C102 122.2(14) . . ?
C203 C202 C207 120.0 . . ?
C203 C202 P6 114.2(9) . . ?
C207 C202 P6 124.8(9) . . ?
C204 C203 C202 120.0 . . ?
C203 C204 C205 120.0 . . ?
C204 C205 C206 120.0 . . ?
C207 C206 C205 120.0 . . ?
C206 C207 C202 120.0 . . ?
C37A C36A C41A 120.0 . . ?
C37A C36A P1 120.5(8) . . ?
C41A C36A P1 118.8(9) . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C43A C42A C47A 120.0 . . ?
C43A C42A P1 120.0(7) . . ?
C47A C42A P1 119.9(7) . . ?
C42A C43A C44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C47A C42A 120.0 . . ?
C49A C48A C53A 120.0 . . ?
C49A C48A P2 113.1(7) . . ?
C53A C48A P2 126.1(7) . . ?
C50A C49A C48A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A P2 120.8(5) . . ?
C59A C54A P2 119.2(5) . . ?
C56A C55A C54A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C79A C78A C83A 120.0 . . ?
C79A C78A P4 131.1(10) . . ?
C83A C78A P4 108.0(10) . . ?
C80A C79A C78A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C82A C83A C78A 120.0 . . ?

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
N1 H1A F1Q 0.88 1.82 2.695(6) 171.6 1_655
N2 H2A F1Q 0.88 2.38 3.139(7) 144.2 1_655
N3 H3A F1Q 0.88 1.83 2.683(6) 161.6 .
N4 H4A F1Q 0.88 2.04 2.823(7) 148.0 .
C14 H14 O1 0.95 2.38 2.911(7) 114.8 .
C21 H21 O1 0.95 2.23 2.843(8) 121.7 .
C25 H25 O2 0.95 2.26 2.868(7) 120.6 .
C30 H30 O2 0.95 2.30 2.865(10) 117.2 .

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 949135'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C105 H86 Cu3 N6 O6 P6, F'
_chemical_formula_sum            'C105 H86 Cu3 F N6 O6 P6'
_chemical_formula_weight         1923.23

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.551(4)
_cell_length_b                   30.505(6)
_cell_length_c                   19.142(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.84(3)
_cell_angle_gamma                90
_cell_volume                     10212(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7791
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.85

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75757
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         27.065
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             22248
_reflns_number_gt                13681
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0588P)²+5.8235P] 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         22248
_refine_ls_number_parameters     1144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu -0.19667(2) -0.18542(2) 0.17337(2) 0.04526(11) Uani 1 1 d . . . . .
Cu2 Cu -0.10420(2) -0.16365(2) 0.08226(2) 0.04944(11) Uani 1 1 d . . . . .
Cu3 Cu -0.06312(2) -0.22172(2) 0.18909(2) 0.05131(11) Uani 1 1 d . . . . .
P1 P -0.29265(5) -0.13901(3) 0.13358(4) 0.0468(2) Uani 1 1 d . . . . .
P2 P -0.18559(5) -0.11452(3) 0.02329(5) 0.0565(2) Uani 1 1 d . . . . .
P3 P 0.00414(5) -0.17747(3) 0.02866(5) 0.0500(2) Uani 1 1 d . . . . .
P4 P 0.03638(5) -0.24956(3) 0.13559(4) 0.0478(2) Uani 1 1 d . . . . .
P5 P -0.07320(5) -0.24615(3) 0.30116(5) 0.0504(2) Uani 1 1 d . . . . .
P6 P -0.23830(5) -0.21952(3) 0.26952(4) 0.0482(2) Uani 1 1 d . . . . .
F1 F -0.20418(19) -0.49936(11) -0.10082(19) 0.1243(11) Uani 1 1 d . . . . .
O1 O 0.0712(2) 0.06658(11) 0.33765(19) 0.1006(11) Uani 1 1 d . . . . .
O2 O 0.1701(2) 0.26323(11) 0.49317(17) 0.0955(10) Uani 1 1 d . . . . .
O3 O 0.2879(2) 0.24797(10) 0.52653(16) 0.0875(9) Uani 1 1 d . . . . .
O4 O -0.1108(2) -0.38200(10) -0.20941(17) 0.0961(10) Uani 1 1 d . . . . .
O5 O -0.0800(2) -0.49148(18) -0.5159(2) 0.1333(16) Uani 1 1 d . . . . .
O6 O -0.0743(2) -0.55892(17) -0.4734(2) 0.1338(16) Uani 1 1 d . . . . .
N1 N 0.1474(2) 0.00572(12) 0.34315(19) 0.0821(10) Uani 1 1 d . . . . .
H1C H 0.1946 -0.0030 0.3545 0.098 Uiso 1 1 calc R U . . .
N2 N 0.19442(19) 0.06904(11) 0.38832(17) 0.0733(9) Uani 1 1 d . . . . .
H2C H 0.2370 0.0537 0.3933 0.088 Uiso 1 1 calc R U . . .
N3 N -0.1580(2) -0.40951(11) -0.11143(17) 0.0725(9) Uani 1 1 d . . . . .
H3C H -0.1735 -0.4340 -0.0927 0.087 Uiso 1 1 calc R U . . .
N4 N -0.1381(2) -0.45481(11) -0.20183(18) 0.0766(9) Uani 1 1 d . . . . .
H4A H -0.1542 -0.4748 -0.1734 0.092 Uiso 1 1 calc R U . . .
N5 N 0.2248(2) 0.23831(12) 0.49810(16) 0.0717(9) Uani 1 1 d . . . . .
N6 N -0.0807(3) -0.5190(2) -0.4669(3) 0.1079(16) Uani 1 1 d . . . . .
C1 C -0.28442(19) -0.12705(13) 0.04079(18) 0.0581(9) Uani 1 1 d . . . . .
H1A H -0.3175 -0.1018 0.0265 0.070 Uiso 1 1 calc R U . . .
H1B H -0.3026 -0.1526 0.0123 0.070 Uiso 1 1 calc R U . . .
C2 C 0.03317(19) -0.23451(11) 0.04222(16) 0.0506(8) Uani 1 1 d . . . . .
H2A H 0.0843 -0.2389 0.0251 0.061 Uiso 1 1 calc R U . . .
H2B H -0.0034 -0.2539 0.0147 0.061 Uiso 1 1 calc R U . . .
C3 C -0.15841(19) -0.22342(12) 0.33730(17) 0.0534(8) Uani 1 1 d . . . . .
H3A H -0.1732 -0.2424 0.3759 0.064 Uiso 1 1 calc R U . . .
H3B H -0.1465 -0.1939 0.3568 0.064 Uiso 1 1 calc R U . . .
C4 C -0.09046(19) -0.15334(11) 0.19787(17) 0.0518(8) Uani 1 1 d . . . . .
C5 C -0.0509(2) -0.12617(12) 0.22806(18) 0.0547(8) Uani 1 1 d . . . . .
C6 C -0.1672(2) -0.22728(12) 0.09723(19) 0.0566(9) Uani 1 1 d . . . . .
C7 C -0.16837(18) -0.25927(13) 0.06114(18) 0.0551(9) Uani 1 1 d . . . . .
C8 C 0.1315(3) 0.04855(15) 0.3547(2) 0.0747(12) Uani 1 1 d . . . . .
C9 C -0.1335(2) -0.41256(14) -0.1775(2) 0.0671(10) Uani 1 1 d . . . . .
C10 C -0.0021(2) -0.09219(13) 0.25951(18) 0.0594(9) Uani 1 1 d . . . . .
C11 C -0.0170(3) -0.04884(14) 0.2445(2) 0.0757(12) Uani 1 1 d . . . . .
H11 H -0.0612 -0.0415 0.2148 0.091 Uiso 1 1 calc R U . . .
C12 C 0.0306(3) -0.01558(14) 0.2713(2) 0.0832(13) Uani 1 1 d . . . . .
H12 H 0.0191 0.0141 0.2599 0.100 Uiso 1 1 calc R U . . .
C13 C 0.0951(2) -0.02598(14) 0.3147(2) 0.0711(11) Uani 1 1 d . . . . .
C14 C 0.1103(2) -0.06942(14) 0.3311(2) 0.0739(11) Uani 1 1 d . . . . .
H14 H 0.1541 -0.0767 0.3613 0.089 Uiso 1 1 calc R U . . .
C15 C 0.0626(2) -0.10224(14) 0.3040(2) 0.0714(11) Uani 1 1 d . . . . .
H15 H 0.0739 -0.1319 0.3157 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1976(2) 0.11117(13) 0.41498(18) 0.0620(9) Uani 1 1 d . . . . .
C17 C 0.1374(2) 0.14067(14) 0.4090(2) 0.0722(11) Uani 1 1 d . . . . .
H17 H 0.0898 0.1322 0.3855 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1458(2) 0.18198(14) 0.4368(2) 0.0702(10) Uani 1 1 d . . . . .
H18 H 0.1046 0.2022 0.4322 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2146(2) 0.19377(12) 0.47127(17) 0.0597(9) Uani 1 1 d . . . . .
C20 C 0.2750(2) 0.16511(13) 0.4787(2) 0.0662(10) Uani 1 1 d . . . . .
H20 H 0.3221 0.1738 0.5028 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2666(2) 0.12392(13) 0.4508(2) 0.0665(10) Uani 1 1 d . . . . .
H21 H 0.3081 0.1038 0.4559 0.080 Uiso 1 1 calc R U . . .
C22 C -0.16747(18) -0.29747(12) 0.01652(18) 0.0540(8) Uani 1 1 d . . . . .
C23 C -0.1809(2) -0.33974(13) 0.0415(2) 0.0674(10) Uani 1 1 d . . . . .
H23 H -0.1923 -0.3436 0.0887 0.081 Uiso 1 1 calc R U . . .
C24 C -0.1777(2) -0.37573(13) -0.0016(2) 0.0695(10) Uani 1 1 d . . . . .
H24 H -0.1871 -0.4041 0.0163 0.083 Uiso 1 1 calc R U . . .
C25 C -0.1609(2) -0.37122(12) -0.07038(19) 0.0597(9) Uani 1 1 d . . . . .
C26 C -0.1476(2) -0.32997(12) -0.0956(2) 0.0634(10) Uani 1 1 d . . . . .
H26 H -0.1357 -0.3263 -0.1427 0.076 Uiso 1 1 calc R U . . .
C27 C -0.1516(2) -0.29360(12) -0.05254(19) 0.0597(9) Uani 1 1 d . . . . .
H27 H -0.1431 -0.2653 -0.0711 0.072 Uiso 1 1 calc R U . . .
C28 C -0.1197(2) -0.46887(14) -0.2678(2) 0.0685(10) Uani 1 1 d . . . . .
C29 C -0.0927(3) -0.44176(17) -0.3187(2) 0.0869(13) Uani 1 1 d . . . . .
H29 H -0.0824 -0.4118 -0.3082 0.104 Uiso 1 1 calc R U . . .
C30 C -0.0809(3) -0.45793(18) -0.3841(3) 0.0903(14) Uani 1 1 d . . . . .
H30 H -0.0651 -0.4390 -0.4196 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0923(3) -0.50126(18) -0.3973(3) 0.0851(14) Uani 1 1 d . . . . .
C32 C -0.1152(3) -0.52945(17) -0.3478(3) 0.0952(15) Uani 1 1 d . . . . .
H32 H -0.1202 -0.5599 -0.3575 0.114 Uiso 1 1 calc R U . . .
C33 C -0.1310(3) -0.51289(15) -0.2830(3) 0.0896(14) Uani 1 1 d . . . . .
H33 H -0.1497 -0.5318 -0.2489 0.108 Uiso 1 1 calc R U . . .
C34 C -0.3019(2) -0.08504(12) 0.17321(19) 0.0590(9) Uani 1 1 d . . . . .
C35 C -0.2406(2) -0.06897(13) 0.2159(2) 0.0757(12) Uani 1 1 d . . . . .
H35 H -0.1962 -0.0866 0.2255 0.091 Uiso 1 1 calc R U . . .
C36 C -0.2434(3) -0.02790(16) 0.2445(3) 0.1098(19) Uani 1 1 d . . . . .
H36 H -0.2003 -0.0168 0.2723 0.132 Uiso 1 1 calc R U . . .
C37 C -0.3082(4) -0.00270(18) 0.2333(4) 0.141(3) Uani 1 1 d . . . . .
H37 H -0.3106 0.0253 0.2547 0.169 Uiso 1 1 calc R U . . .
C38 C -0.3692(4) -0.01819(17) 0.1910(3) 0.121(2) Uani 1 1 d . . . . .
H38 H -0.4140 -0.0008 0.1829 0.146 Uiso 1 1 calc R U . . .
C39 C -0.3659(3) -0.05896(14) 0.1602(2) 0.0815(13) Uani 1 1 d . . . . .
H39 H -0.4079 -0.0692 0.1299 0.098 Uiso 1 1 calc R U . . .
C40 C -0.38816(18) -0.16309(11) 0.13033(18) 0.0520(8) Uani 1 1 d . . . . .
C41 C -0.4398(2) -0.15320(14) 0.1781(2) 0.0674(10) Uani 1 1 d . . . . .
H41 H -0.4275 -0.1315 0.2128 0.081 Uiso 1 1 calc R U . . .
C42 C -0.5094(2) -0.17450(17) 0.1762(3) 0.0879(14) Uani 1 1 d . . . . .
H42 H -0.5439 -0.1678 0.2103 0.105 Uiso 1 1 calc R U . . .
C43 C -0.5291(3) -0.2048(2) 0.1261(3) 0.1032(17) Uani 1 1 d . . . . .
H43 H -0.5782 -0.2182 0.1235 0.124 Uiso 1 1 calc R U . . .
C44 C -0.4780(3) -0.2159(2) 0.0798(3) 0.113(2) Uani 1 1 d . . . . .
H44 H -0.4905 -0.2380 0.0456 0.136 Uiso 1 1 calc R U . . .
C45 C -0.4079(3) -0.19536(16) 0.0819(2) 0.0871(14) Uani 1 1 d . . . . .
H45 H -0.3725 -0.2036 0.0494 0.105 Uiso 1 1 calc R U . . .
C46 C -0.1969(2) -0.11779(17) -0.0723(2) 0.0735(12) Uani 1 1 d . . . . .
C47 C -0.2083(3) -0.1589(2) -0.1010(2) 0.0962(16) Uani 1 1 d . . . . .
H47 H -0.2075 -0.1837 -0.0709 0.115 Uiso 1 1 calc R U . . .
C48 C -0.2209(3) -0.1648(3) -0.1730(3) 0.138(3) Uani 1 1 d . . . . .
H48 H -0.2307 -0.1932 -0.1920 0.165 Uiso 1 1 calc R U . . .
C49 C -0.2190(4) -0.1290(4) -0.2162(3) 0.153(4) Uani 1 1 d . . . . .
H49 H -0.2247 -0.1328 -0.2656 0.183 Uiso 1 1 calc R U . . .
C50 C -0.2092(4) -0.0886(3) -0.1891(4) 0.145(3) Uani 1 1 d . . . . .
H50 H -0.2114 -0.0640 -0.2197 0.174 Uiso 1 1 calc R U . . .
C51 C -0.1957(3) -0.0820(2) -0.1164(3) 0.1093(19) Uani 1 1 d . . . . .
H51 H -0.1860 -0.0534 -0.0980 0.131 Uiso 1 1 calc R U . . .
C52 C -0.1701(2) -0.05666(13) 0.0408(2) 0.0681(10) Uani 1 1 d . . . . .
C53 C -0.2278(3) -0.02594(16) 0.0439(3) 0.1094(19) Uani 1 1 d . . . . .
H53 H -0.2796 -0.0352 0.0368 0.131 Uiso 1 1 calc R U . . .
C54 C -0.2120(4) 0.01782(18) 0.0569(4) 0.137(3) Uani 1 1 d . . . . .
H54 H -0.2527 0.0382 0.0587 0.165 Uiso 1 1 calc R U . . .
C55 C -0.1392(4) 0.03157(18) 0.0672(4) 0.124(2) Uani 1 1 d . . . . .
H55 H -0.1284 0.0617 0.0761 0.149 Uiso 1 1 calc R U . . .
C56 C -0.0810(3) 0.00240(18) 0.0648(3) 0.1074(17) Uani 1 1 d . . . . .
H56 H -0.0296 0.0123 0.0717 0.129 Uiso 1 1 calc R U . . .
C57 C -0.0959(2) -0.04179(15) 0.0523(2) 0.0825(12) Uani 1 1 d . . . . .
H57 H -0.0546 -0.0619 0.0516 0.099 Uiso 1 1 calc R U . . .
C58 C -0.0027(2) -0.17156(13) -0.06741(18) 0.0596(9) Uani 1 1 d . . . . .
C59 C -0.0082(3) -0.20653(17) -0.1124(2) 0.0833(13) Uani 1 1 d . . . . .
H59 H -0.0057 -0.2355 -0.0943 0.100 Uiso 1 1 calc R U . . .
C60 C -0.0173(3) -0.1998(2) -0.1848(3) 0.1074(18) Uani 1 1 d . . . . .
H60 H -0.0215 -0.2243 -0.2157 0.129 Uiso 1 1 calc R U . . .
C61 C -0.0202(3) -0.1587(3) -0.2110(3) 0.111(2) Uani 1 1 d . . . . .
H61 H -0.0254 -0.1543 -0.2603 0.133 Uiso 1 1 calc R U . . .
C62 C -0.0156(3) -0.1240(2) -0.1677(3) 0.1056(18) Uani 1 1 d . . . . .
H62 H -0.0184 -0.0952 -0.1867 0.127 Uiso 1 1 calc R U . . .
C63 C -0.0068(2) -0.12975(16) -0.0951(2) 0.0830(13) Uani 1 1 d . . . . .
H63 H -0.0035 -0.1050 -0.0649 0.100 Uiso 1 1 calc R U . . .
C64 C 0.0889(2) -0.14472(12) 0.05448(19) 0.0582(9) Uani 1 1 d . . . . .
C65 C 0.1589(2) -0.15285(15) 0.0277(3) 0.0822(13) Uani 1 1 d . . . . .
H65 H 0.1636 -0.1757 -0.0054 0.099 Uiso 1 1 calc R U . . .
C66 C 0.2218(3) -0.1273(2) 0.0498(4) 0.1123(19) Uani 1 1 d . . . . .
H66 H 0.2701 -0.1332 0.0329 0.135 Uiso 1 1 calc R U . . .
C67 C 0.2143(4) -0.0938(2) 0.0955(4) 0.122(2) Uani 1 1 d . . . . .
H67 H 0.2576 -0.0763 0.1101 0.147 Uiso 1 1 calc R U . . .
C68 C 0.1458(4) -0.08489(19) 0.1209(3) 0.1063(17) Uani 1 1 d . . . . .
H68 H 0.1410 -0.0611 0.1523 0.128 Uiso 1 1 calc R U . . .
C69 C 0.0838(3) -0.11079(14) 0.1005(2) 0.0760(11) Uani 1 1 d . . . . .
H69 H 0.0363 -0.1050 0.1189 0.091 Uiso 1 1 calc R U . . .
C70 C 0.04508(19) -0.30898(12) 0.13358(19) 0.0554(8) Uani 1 1 d . . . . .
C71 C 0.0201(2) -0.33431(13) 0.0769(2) 0.0763(12) Uani 1 1 d . . . . .
H71 H -0.0008 -0.3204 0.0352 0.092 Uiso 1 1 calc R U . . .
C72 C 0.0245(3) -0.37967(16) 0.0790(3) 0.0956(15) Uani 1 1 d . . . . .
H72 H 0.0073 -0.3964 0.0389 0.115 Uiso 1 1 calc R U . . .
C73 C 0.0537(3) -0.40018(16) 0.1388(3) 0.0987(16) Uani 1 1 d . . . . .
H73 H 0.0559 -0.4313 0.1409 0.118 Uiso 1 1 calc R U . . .
C74 C 0.0798(4) -0.37547(17) 0.1959(3) 0.1063(17) Uani 1 1 d . . . . .
H74 H 0.1011 -0.3895 0.2374 0.128 Uiso 1 1 calc R U . . .
C75 C 0.0752(3) -0.33078(15) 0.1933(2) 0.0859(13) Uani 1 1 d . . . . .
H75 H 0.0930 -0.3142 0.2334 0.103 Uiso 1 1 calc R U . . .
C76 C 0.13153(19) -0.23258(12) 0.17143(17) 0.0547(8) Uani 1 1 d . . . . .
C77 C 0.1970(2) -0.25560(15) 0.1592(2) 0.0707(11) Uani 1 1 d . . . . .
H77 H 0.1932 -0.2820 0.1328 0.085 Uiso 1 1 calc R U . . .
C78 C 0.2676(2) -0.24036(19) 0.1853(2) 0.0872(14) Uani 1 1 d . . . . .
H78 H 0.3123 -0.2565 0.1770 0.105 Uiso 1 1 calc R U . . .
C79 C 0.2742(3) -0.20271(19) 0.2226(2) 0.0899(14) Uani 1 1 d . . . . .
H79 H 0.3232 -0.1921 0.2394 0.108 Uiso 1 1 calc R U . . .
C80 C 0.2100(3) -0.17990(18) 0.2359(3) 0.0948(15) Uani 1 1 d . . . . .
H80 H 0.2143 -0.1534 0.2621 0.114 Uiso 1 1 calc R U . . .
C81 C 0.1386(2) -0.19551(15) 0.2111(2) 0.0774(12) Uani 1 1 d . . . . .
H81 H 0.0940 -0.1802 0.2220 0.093 Uiso 1 1 calc R U . . .
C82 C -0.0808(2) -0.30430(13) 0.3180(2) 0.0684(10) Uani 1 1 d . . . . .
C83 C -0.0982(3) -0.33209(16) 0.2624(3) 0.0956(15) Uani 1 1 d . . . . .
H83 H -0.1046 -0.3208 0.2161 0.115 Uiso 1 1 calc R U . . .
C84 C -0.1066(5) -0.3769(2) 0.2739(6) 0.153(3) Uani 1 1 d . . . . .
H84 H -0.1200 -0.3961 0.2358 0.184 Uiso 1 1 calc R U . . .
C85 C -0.0955(6) -0.3927(3) 0.3402(7) 0.176(4) Uani 1 1 d . . . . .
H85 H -0.0998 -0.4233 0.3477 0.211 Uiso 1 1 calc R U . . .
C86 C -0.0783(5) -0.3662(2) 0.3961(5) 0.155(3) Uani 1 1 d . . . . .
H86 H -0.0715 -0.3780 0.4421 0.186 Uiso 1 1 calc R U . . .
C87 C -0.0710(3) -0.32191(18) 0.3852(3) 0.1083(18) Uani 1 1 d . . . . .
H87 H -0.0592 -0.3031 0.4242 0.130 Uiso 1 1 calc R U . . .
C88 C 0.0044(2) -0.22824(14) 0.36543(18) 0.0604(9) Uani 1 1 d . . . . .
C89 C 0.0744(3) -0.2470(2) 0.3651(3) 0.125(2) Uani 1 1 d . . . . .
H89 H 0.0814 -0.2702 0.3331 0.150 Uiso 1 1 calc R U . . .
C90 C 0.1360(3) -0.2335(3) 0.4102(4) 0.148(3) Uani 1 1 d . . . . .
H90 H 0.1843 -0.2475 0.4090 0.178 Uiso 1 1 calc R U . . .
C91 C 0.1275(3) -0.2010(3) 0.4552(3) 0.118(2) Uani 1 1 d . . . . .
H91 H 0.1697 -0.1913 0.4855 0.142 Uiso 1 1 calc R U . . .
C92 C 0.0589(4) -0.1819(2) 0.4574(3) 0.125(2) Uani 1 1 d . . . . .
H92 H 0.0525 -0.1589 0.4899 0.150 Uiso 1 1 calc R U . . .
C93 C -0.0032(3) -0.19573(17) 0.4121(3) 0.1003(17) Uani 1 1 d . . . . .
H93 H -0.0516 -0.1820 0.4143 0.120 Uiso 1 1 calc R U . . .
C94 C -0.2767(2) -0.27458(12) 0.2607(2) 0.0610(9) Uani 1 1 d . . . . .
C95 C -0.3028(3) -0.28917(17) 0.1948(2) 0.0928(15) Uani 1 1 d . . . . .
H95 H -0.2997 -0.2705 0.1555 0.111 Uiso 1 1 calc R U . . .
C96 C -0.3332(4) -0.3305(2) 0.1854(3) 0.128(2) Uani 1 1 d . . . . .
H96 H -0.3536 -0.3398 0.1402 0.153 Uiso 1 1 calc R U . . .
C97 C -0.3340(4) -0.35824(19) 0.2415(4) 0.123(2) Uani 1 1 d . . . . .
H97 H -0.3519 -0.3874 0.2345 0.147 Uiso 1 1 calc R U . . .
C98 C -0.3096(3) -0.34453(17) 0.3072(3) 0.1020(16) Uani 1 1 d . . . . .
H98 H -0.3125 -0.3636 0.3461 0.122 Uiso 1 1 calc R U . . .
C99 C -0.2805(2) -0.30286(13) 0.3171(2) 0.0748(11) Uani 1 1 d . . . . .
H99 H -0.2629 -0.2934 0.3629 0.090 Uiso 1 1 calc R U . . .
C100 C -0.3085(2) -0.18893(12) 0.31641(18) 0.0568(9) Uani 1 1 d . . . . .
C101 C -0.3789(2) -0.20542(15) 0.3298(2) 0.0779(12) Uani 1 1 d . . . . .
H101 H -0.3916 -0.2351 0.3189 0.094 Uiso 1 1 calc R U . . .
C102 C -0.4312(3) -0.17841(19) 0.3593(3) 0.0945(15) Uani 1 1 d . . . . .
H102 H -0.4795 -0.1900 0.3688 0.113 Uiso 1 1 calc R U . . .
C103 C -0.4150(3) -0.1362(2) 0.3746(2) 0.0939(15) Uani 1 1 d . . . . .
H103 H -0.4516 -0.1182 0.3945 0.113 Uiso 1 1 calc R U . . .
C104 C -0.3453(3) -0.11942(16) 0.3614(2) 0.0845(13) Uani 1 1 d . . . . .
H104 H -0.3335 -0.0897 0.3723 0.101 Uiso 1 1 calc R U . . .
C105 C -0.2924(2) -0.14559(14) 0.3323(2) 0.0672(10) Uani 1 1 d . . . . .
H105 H -0.2443 -0.1337 0.3231 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.037(4) . ?
Cu1 C4 2.123(3) . ?
Cu1 P1 2.2816(10) . ?
Cu1 P6 2.2870(10) . ?
Cu1 Cu2 2.5679(9) . ?
Cu1 Cu3 2.5870(7) . ?
Cu2 C4 2.228(3) . ?
Cu2 C6 2.264(4) . ?
Cu2 P3 2.2748(11) . ?
Cu2 P2 2.2997(11) . ?
Cu2 Cu3 2.7552(7) . ?
Cu3 C4 2.150(4) . ?
Cu3 P4 2.2630(11) . ?
Cu3 P5 2.2918(10) . ?
Cu3 C6 2.433(4) . ?
P1 C34 1.825(4) . ?
P1 C40 1.827(3) . ?
P1 C1 1.831(3) . ?
P2 C52 1.813(4) . ?
P2 C46 1.827(4) . ?
P2 C1 1.834(3) . ?
P3 C64 1.825(4) . ?
P3 C2 1.825(4) . ?
P3 C58 1.842(4) . ?
P4 C70 1.820(4) . ?
P4 C76 1.826(3) . ?
P4 C2 1.842(3) . ?
P5 C82 1.810(4) . ?
P5 C3 1.836(3) . ?
P5 C88 1.840(4) . ?
P6 C94 1.812(4) . ?
P6 C3 1.832(3) . ?
P6 C100 1.838(4) . ?
O1 C8 1.212(5) . ?
O2 N5 1.221(5) . ?
O3 N5 1.228(4) . ?
O4 C9 1.200(5) . ?
O5 N6 1.259(6) . ?
O6 N6 1.230(6) . ?
N1 C8 1.358(5) . ?
N1 C13 1.410(5) . ?
N2 C8 1.380(5) . ?
N2 C16 1.382(5) . ?
N3 C9 1.373(5) . ?
N3 C25 1.411(5) . ?
N4 C9 1.370(5) . ?
N4 C28 1.398(5) . ?
N5 C19 1.458(5) . ?
N6 C31 1.468(6) . ?
C4 C5 1.198(4) . ?
C5 C10 1.443(5) . ?
C6 C7 1.195(5) . ?
C7 C22 1.446(5) . ?
C10 C11 1.373(5) . ?
C10 C15 1.395(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.384(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.378(5) . ?
C16 C17 1.385(6) . ?
C16 C21 1.396(5) . ?
C17 C18 1.371(6) . ?
C18 C19 1.374(5) . ?
C19 C20 1.373(5) . ?
C20 C21 1.368(5) . ?
C22 C27 1.379(5) . ?
C22 C23 1.402(5) . ?
C23 C24 1.377(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.374(5) . ?
C26 C27 1.387(5) . ?
C28 C33 1.385(6) . ?
C28 C29 1.390(6) . ?
C29 C30 1.378(6) . ?
C30 C31 1.357(7) . ?
C31 C32 1.365(7) . ?
C32 C33 1.389(6) . ?
C34 C39 1.383(5) . ?
C34 C35 1.385(5) . ?
C35 C36 1.370(6) . ?
C36 C37 1.374(7) . ?
C37 C38 1.371(7) . ?
C38 C39 1.380(6) . ?
C40 C41 1.373(5) . ?
C40 C45 1.376(5) . ?
C41 C42 1.382(5) . ?
C42 C43 1.356(6) . ?
C43 C44 1.357(7) . ?
C44 C45 1.378(6) . ?
C46 C47 1.377(7) . ?
C46 C51 1.381(6) . ?
C47 C48 1.389(7) . ?
C48 C49 1.372(11) . ?
C49 C50 1.343(11) . ?
C50 C51 1.406(9) . ?
C52 C57 1.380(5) . ?
C52 C53 1.385(6) . ?
C53 C54 1.382(7) . ?
C54 C55 1.343(8) . ?
C55 C56 1.359(7) . ?
C56 C57 1.390(6) . ?
C58 C59 1.370(6) . ?
C58 C63 1.381(6) . ?
C59 C60 1.396(6) . ?
C60 C61 1.350(8) . ?
C61 C62 1.343(8) . ?
C62 C63 1.397(6) . ?
C64 C69 1.367(5) . ?
C64 C65 1.394(5) . ?
C65 C66 1.388(7) . ?
C66 C67 1.359(8) . ?
C67 C68 1.361(8) . ?
C68 C69 1.374(6) . ?
C70 C71 1.373(5) . ?
C70 C75 1.388(5) . ?
C71 C72 1.386(6) . ?
C72 C73 1.366(7) . ?
C73 C74 1.374(7) . ?
C74 C75 1.366(6) . ?
C76 C81 1.362(5) . ?
C76 C77 1.383(5) . ?
C77 C78 1.378(5) . ?
C78 C79 1.352(7) . ?
C79 C80 1.366(7) . ?
C80 C81 1.387(6) . ?
C82 C83 1.374(6) . ?
C82 C87 1.392(6) . ?
C83 C84 1.395(8) . ?
C84 C85 1.356(11) . ?
C85 C86 1.353(12) . ?
C86 C87 1.374(8) . ?
C88 C93 1.349(6) . ?
C88 C89 1.356(6) . ?
C89 C90 1.389(7) . ?
C90 C91 1.331(9) . ?
C91 C92 1.341(8) . ?
C92 C93 1.400(6) . ?
C94 C95 1.379(6) . ?
C94 C99 1.388(5) . ?
C95 C96 1.376(7) . ?
C96 C97 1.369(9) . ?
C97 C98 1.359(8) . ?
C98 C99 1.377(6) . ?
C100 C101 1.379(5) . ?
C100 C105 1.380(5) . ?
C101 C102 1.388(6) . ?
C102 C103 1.346(7) . ?
C103 C104 1.368(7) . ?
C104 C105 1.377(6) . ?

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
C6 Cu1 C4 100.15(14) . . ?
C6 Cu1 P1 112.01(11) . . ?
C4 Cu1 P1 113.43(10) . . ?
C6 Cu1 P6 114.09(11) . . ?
C4 Cu1 P6 111.48(9) . . ?
P1 Cu1 P6 105.90(4) . . ?
C6 Cu1 Cu2 57.53(10) . . ?
C4 Cu1 Cu2 55.75(9) . . ?
P1 Cu1 Cu2 95.97(3) . . ?
P6 Cu1 Cu2 158.02(3) . . ?
C6 Cu1 Cu3 62.15(11) . . ?
C4 Cu1 Cu3 53.23(9) . . ?
P1 Cu1 Cu3 160.16(3) . . ?
P6 Cu1 Cu3 93.41(4) . . ?
Cu2 Cu1 Cu3 64.62(2) . . ?
C4 Cu2 C6 90.48(13) . . ?
C4 Cu2 P3 116.71(9) . . ?
C6 Cu2 P3 109.52(10) . . ?
C4 Cu2 P2 113.97(9) . . ?
C6 Cu2 P2 109.32(10) . . ?
P3 Cu2 P2 114.06(4) . . ?
C4 Cu2 Cu1 51.95(9) . . ?
C6 Cu2 Cu1 49.37(9) . . ?
P3 Cu2 Cu1 149.16(3) . . ?
P2 Cu2 Cu1 95.73(3) . . ?
C4 Cu2 Cu3 49.76(9) . . ?
C6 Cu2 Cu3 56.98(10) . . ?
P3 Cu2 Cu3 92.24(3) . . ?
P2 Cu2 Cu3 153.65(3) . . ?
Cu1 Cu2 Cu3 58.029(19) . . ?
C4 Cu3 P4 125.82(10) . . ?
C4 Cu3 P5 101.94(9) . . ?
P4 Cu3 P5 115.15(4) . . ?
C4 Cu3 C6 88.00(12) . . ?
P4 Cu3 C6 102.01(9) . . ?
P5 Cu3 C6 122.77(9) . . ?
C4 Cu3 Cu1 52.25(9) . . ?
P4 Cu3 Cu1 146.54(3) . . ?
P5 Cu3 Cu1 96.16(4) . . ?
C6 Cu3 Cu1 47.75(9) . . ?
C4 Cu3 Cu2 52.27(9) . . ?
P4 Cu3 Cu2 93.96(3) . . ?
P5 Cu3 Cu2 150.20(3) . . ?
C6 Cu3 Cu2 51.30(9) . . ?
Cu1 Cu3 Cu2 57.36(2) . . ?
C34 P1 C40 105.28(16) . . ?
C34 P1 C1 103.92(18) . . ?
C40 P1 C1 101.21(15) . . ?
C34 P1 Cu1 120.64(12) . . ?
C40 P1 Cu1 114.29(12) . . ?
C1 P1 Cu1 109.33(12) . . ?
C52 P2 C46 103.9(2) . . ?
C52 P2 C1 107.37(18) . . ?
C46 P2 C1 98.46(17) . . ?
C52 P2 Cu2 117.79(13) . . ?
C46 P2 Cu2 117.82(15) . . ?
C1 P2 Cu2 109.42(12) . . ?
C64 P3 C2 105.79(16) . . ?
C64 P3 C58 101.54(17) . . ?
C2 P3 C58 103.25(16) . . ?
C64 P3 Cu2 118.00(13) . . ?
C2 P3 Cu2 110.27(11) . . ?
C58 P3 Cu2 116.44(12) . . ?
C70 P4 C76 102.41(16) . . ?
C70 P4 C2 102.92(16) . . ?
C76 P4 C2 104.24(15) . . ?
C70 P4 Cu3 116.92(12) . . ?
C76 P4 Cu3 116.09(12) . . ?
C2 P4 Cu3 112.58(11) . . ?
C82 P5 C3 103.20(17) . . ?
C82 P5 C88 103.51(19) . . ?
C3 P5 C88 102.50(17) . . ?
C82 P5 Cu3 119.88(15) . . ?
C3 P5 Cu3 111.07(11) . . ?
C88 P5 Cu3 114.72(12) . . ?
C94 P6 C3 105.19(18) . . ?
C94 P6 C100 104.89(17) . . ?
C3 P6 C100 101.03(16) . . ?
C94 P6 Cu1 119.23(13) . . ?
C3 P6 Cu1 108.79(12) . . ?
C100 P6 Cu1 115.76(12) . . ?
C8 N1 C13 125.9(4) . . ?
C8 N2 C16 126.8(4) . . ?
C9 N3 C25 126.7(3) . . ?
C9 N4 C28 125.7(4) . . ?
O2 N5 O3 123.9(4) . . ?
O2 N5 C19 118.7(4) . . ?
O3 N5 C19 117.3(4) . . ?
O6 N6 O5 125.3(5) . . ?
O6 N6 C31 118.5(6) . . ?
O5 N6 C31 116.1(6) . . ?
P1 C1 P2 111.82(17) . . ?
P3 C2 P4 111.16(17) . . ?
P6 C3 P5 110.90(17) . . ?
C5 C4 Cu1 152.6(3) . . ?
C5 C4 Cu3 125.8(3) . . ?
Cu1 C4 Cu3 74.52(11) . . ?
C5 C4 Cu2 125.9(3) . . ?
Cu1 C4 Cu2 72.30(10) . . ?
Cu3 C4 Cu2 77.97(11) . . ?
C4 C5 C10 175.8(4) . . ?
C7 C6 Cu1 158.9(3) . . ?
C7 C6 Cu2 127.7(3) . . ?
Cu1 C6 Cu2 73.10(12) . . ?
C7 C6 Cu3 116.7(3) . . ?
Cu1 C6 Cu3 70.10(11) . . ?
Cu2 C6 Cu3 71.73(10) . . ?
C6 C7 C22 178.1(4) . . ?
O1 C8 N1 125.4(4) . . ?
O1 C8 N2 124.5(4) . . ?
N1 C8 N2 110.1(4) . . ?
O4 C9 N4 124.8(4) . . ?
O4 C9 N3 124.0(4) . . ?
N4 C9 N3 111.2(4) . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 C5 120.6(3) . . ?
C15 C10 C5 121.4(4) . . ?
C10 C11 C12 122.0(4) . . ?
C13 C12 C11 119.4(4) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 N1 117.6(4) . . ?
C12 C13 N1 123.2(4) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 C10 120.5(4) . . ?
N2 C16 C17 124.6(3) . . ?
N2 C16 C21 116.5(4) . . ?
C17 C16 C21 118.9(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 119.2(4) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 N5 119.1(4) . . ?
C18 C19 N5 119.3(4) . . ?
C21 C20 C19 119.2(4) . . ?
C20 C21 C16 120.5(4) . . ?
C27 C22 C23 117.3(3) . . ?
C27 C22 C7 120.7(3) . . ?
C23 C22 C7 122.0(3) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 121.0(4) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 N3 123.2(3) . . ?
C24 C25 N3 118.0(4) . . ?
C25 C26 C27 120.4(4) . . ?
C22 C27 C26 121.7(4) . . ?
C33 C28 C29 118.8(4) . . ?
C33 C28 N4 116.5(4) . . ?
C29 C28 N4 124.7(4) . . ?
C30 C29 C28 120.6(4) . . ?
C31 C30 C29 119.1(5) . . ?
C30 C31 C32 122.1(4) . . ?
C30 C31 N6 119.9(5) . . ?
C32 C31 N6 118.0(5) . . ?
C31 C32 C33 118.9(5) . . ?
C28 C33 C32 120.2(5) . . ?
C39 C34 C35 118.8(4) . . ?
C39 C34 P1 122.9(3) . . ?
C35 C34 P1 118.2(3) . . ?
C36 C35 C34 120.4(4) . . ?
C35 C36 C37 120.5(5) . . ?
C38 C37 C36 119.6(5) . . ?
C37 C38 C39 120.3(5) . . ?
C38 C39 C34 120.3(4) . . ?
C41 C40 C45 117.6(3) . . ?
C41 C40 P1 123.0(3) . . ?
C45 C40 P1 119.2(3) . . ?
C40 C41 C42 120.7(4) . . ?
C43 C42 C41 120.8(4) . . ?
C42 C43 C44 119.3(4) . . ?
C43 C44 C45 120.3(4) . . ?
C40 C45 C44 121.3(4) . . ?
C47 C46 C51 119.1(5) . . ?
C47 C46 P2 116.6(3) . . ?
C51 C46 P2 124.3(4) . . ?
C46 C47 C48 121.3(6) . . ?
C49 C48 C47 119.0(7) . . ?
C50 C49 C48 120.5(7) . . ?
C49 C50 C51 121.2(7) . . ?
C46 C51 C50 118.8(7) . . ?
C57 C52 C53 117.1(4) . . ?
C57 C52 P2 118.3(3) . . ?
C53 C52 P2 124.6(3) . . ?
C54 C53 C52 121.7(5) . . ?
C55 C54 C53 120.1(5) . . ?
C54 C55 C56 120.0(6) . . ?
C55 C56 C57 120.6(5) . . ?
C52 C57 C56 120.5(4) . . ?
C59 C58 C63 118.7(4) . . ?
C59 C58 P3 123.2(3) . . ?
C63 C58 P3 118.1(3) . . ?
C58 C59 C60 120.4(5) . . ?
C61 C60 C59 120.1(6) . . ?
C62 C61 C60 120.4(5) . . ?
C61 C62 C63 120.6(5) . . ?
C58 C63 C62 119.7(5) . . ?
C69 C64 C65 118.6(4) . . ?
C69 C64 P3 119.6(3) . . ?
C65 C64 P3 121.8(3) . . ?
C66 C65 C64 119.4(5) . . ?
C67 C66 C65 120.1(5) . . ?
C66 C67 C68 121.1(5) . . ?
C67 C68 C69 119.1(6) . . ?
C64 C69 C68 121.7(5) . . ?
C71 C70 C75 117.1(4) . . ?
C71 C70 P4 123.8(3) . . ?
C75 C70 P4 119.1(3) . . ?
C70 C71 C72 121.7(4) . . ?
C73 C72 C71 119.8(5) . . ?
C72 C73 C74 119.5(5) . . ?
C75 C74 C73 120.2(5) . . ?
C74 C75 C70 121.7(5) . . ?
C81 C76 C77 118.6(3) . . ?
C81 C76 P4 118.8(3) . . ?
C77 C76 P4 122.6(3) . . ?
C78 C77 C76 120.2(4) . . ?
C79 C78 C77 120.7(4) . . ?
C78 C79 C80 119.8(4) . . ?
C79 C80 C81 119.8(5) . . ?
C76 C81 C80 120.8(4) . . ?
C83 C82 C87 118.7(4) . . ?
C83 C82 P5 118.8(4) . . ?
C87 C82 P5 122.5(4) . . ?
C82 C83 C84 120.2(6) . . ?
C85 C84 C83 119.1(8) . . ?
C86 C85 C84 122.2(8) . . ?
C85 C86 C87 119.0(8) . . ?
C86 C87 C82 120.9(6) . . ?
C93 C88 C89 117.0(4) . . ?
C93 C88 P5 123.5(3) . . ?
C89 C88 P5 119.4(4) . . ?
C88 C89 C90 122.1(6) . . ?
C91 C90 C89 119.9(6) . . ?
C90 C91 C92 119.7(5) . . ?
C91 C92 C93 120.2(6) . . ?
C88 C93 C92 121.1(5) . . ?
C95 C94 C99 118.5(4) . . ?
C95 C94 P6 118.4(3) . . ?
C99 C94 P6 123.1(3) . . ?
C96 C95 C94 120.7(5) . . ?
C97 C96 C95 119.5(5) . . ?
C98 C97 C96 120.8(5) . . ?
C97 C98 C99 119.7(5) . . ?
C98 C99 C94 120.6(4) . . ?
C101 C100 C105 118.5(4) . . ?
C101 C100 P6 123.6(3) . . ?
C105 C100 P6 117.5(3) . . ?
C100 C101 C102 119.6(5) . . ?
C103 C102 C101 121.4(5) . . ?
C102 C103 C104 119.6(4) . . ?
C103 C104 C105 120.1(5) . . ?
C104 C105 C100 120.8(4) . . ?

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
N1 H1C F1 0.88 1.91 2.739(5) 157.0 4_656
N2 H2C F1 0.88 1.95 2.769(5) 154.0 4_656
N3 H3C F1 0.88 2.07 2.870(4) 151.0 .
N4 H4A F1 0.88 1.86 2.703(5) 159.4 .
C1 H1A O6 0.99 2.45 3.405(5) 160.9 2_454
C2 H2A O3 0.99 2.56 3.547(5) 176.3 2_545
C3 H3A O2 0.99 2.58 3.487(5) 152.0 3_556
C3 H3A N5 0.99 2.65 3.480(5) 141.5 3_556
C12 H12 O1 0.95 2.32 2.872(5) 116.5 .
C17 H17 O1 0.95 2.21 2.838(5) 122.3 .
C26 H26 O4 0.95 2.19 2.814(5) 122.3 .
C29 H29 O4 0.95 2.19 2.813(5) 121.8 .
C65 H65 O3 0.95 2.52 3.356(6) 146.4 2_545
C99 H99 O3 0.95 2.60 3.441(5) 148.3 3_556

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_72
_database_code_depnum_ccdc_archive 'CCDC 949142'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C107 H92 Cu3 N4 O4 P6, (B F4)0.5, F0.5'
_chemical_formula_sum            'C107 H92 B0.50 Cu3 F3 N4 O4 P6'
_chemical_formula_weight         1936.69

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.4995(14)
_cell_length_b                   15.3047(4)
_cell_length_c                   29.9249(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.6560(10)
_cell_angle_gamma                90
_cell_volume                     20729.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    53982
_cell_measurement_theta_min      3.021
_cell_measurement_theta_max      26.000

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             8004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53982
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             20149
_reflns_number_gt                13615
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1059P)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         20149
_refine_ls_number_parameters     1158
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.12741(2) 0.16917(3) 0.04979(2) 0.03274(14) Uani 1 1 d . . . . .
Cu2 Cu 0.09703(2) 0.28475(3) 0.07637(2) 0.03236(14) Uani 1 1 d . . . . .
Cu3 Cu 0.14909(2) 0.23924(3) 0.13517(2) 0.03114(13) Uani 1 1 d . . . . .
P1 P 0.09920(2) 0.17513(7) -0.02702(4) 0.0340(3) Uani 1 1 d . . . . .
P2 P 0.06853(2) 0.32314(7) 0.00237(4) 0.0341(3) Uani 1 1 d . . . . .
P3 P 0.08323(2) 0.36956(7) 0.12854(4) 0.0367(3) Uani 1 1 d . . . . .
P4 P 0.14167(2) 0.31223(7) 0.19740(4) 0.0324(2) Uani 1 1 d . . . . .
P5 P 0.18974(2) 0.14940(7) 0.15790(4) 0.0309(2) Uani 1 1 d . . . . .
P6 P 0.16410(2) 0.06882(6) 0.06171(4) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.11901(7) -0.2522(2) 0.26095(12) 0.0525(8) Uani 1 1 d . . . . .
O2 O 0.10657(9) -0.5967(3) 0.38806(16) 0.0811(12) Uani 1 1 d . . . . .
O3 O 0.20349(6) 0.5433(2) -0.11017(11) 0.0458(8) Uani 1 1 d . . . . .
O4 O 0.30003(7) 0.6874(2) -0.20938(13) 0.0559(9) Uani 1 1 d . . . . .
N1 N 0.07475(9) -0.1803(3) 0.23237(19) 0.0746(16) Uani 1 1 d . . . . .
H1A H 0.0561 -0.1819 0.2315 0.090 Uiso 1 1 calc R U . . .
N2 N 0.07886(9) -0.2886(3) 0.28495(16) 0.0631(12) Uani 1 1 d . . . . .
H2A H 0.0614 -0.2686 0.2846 0.076 Uiso 1 1 calc R U . . .
N3 N 0.20750(8) 0.6044(2) -0.03798(14) 0.0447(9) Uani 1 1 d . . . . .
H3A H 0.2126 0.6537 -0.0225 0.054 Uiso 1 1 calc R U . . .
N4 N 0.23822(7) 0.6496(2) -0.07934(13) 0.0415(9) Uani 1 1 d . . . . .
H4A H 0.2442 0.6857 -0.0554 0.050 Uiso 1 1 calc R U . . .
C1 C 0.08532(9) 0.2869(3) -0.04242(15) 0.0376(10) Uani 1 1 d . . . . .
H1B H 0.1017 0.3264 -0.0429 0.045 Uiso 1 1 calc R U . . .
H1C H 0.0704 0.2876 -0.0738 0.045 Uiso 1 1 calc R U . . .
C2 C 0.10245(8) 0.3352(3) 0.18935(16) 0.0387(10) Uani 1 1 d . . . . .
H2B H 0.1008 0.3820 0.2113 0.046 Uiso 1 1 calc R U . . .
H2C H 0.0928 0.2822 0.1968 0.046 Uiso 1 1 calc R U . . .
C3 C 0.18209(8) 0.0471(2) 0.12399(14) 0.0317(9) Uani 1 1 d . . . . .
H3B H 0.2008 0.0155 0.1278 0.038 Uiso 1 1 calc R U . . .
H3C H 0.1692 0.0095 0.1362 0.038 Uiso 1 1 calc R U . . .
C4 C 0.10506(9) 0.1574(3) 0.10208(16) 0.0390(10) Uani 1 1 d . . . . .
C5 C 0.10047(9) 0.0972(3) 0.12542(16) 0.0412(10) Uani 1 1 d . . . . .
C6 C 0.14217(8) 0.3078(3) 0.07230(15) 0.0333(9) Uani 1 1 d . . . . .
C7 C 0.15209(8) 0.3602(3) 0.05115(14) 0.0336(9) Uani 1 1 d . . . . .
C36 C 0.11656(8) 0.1477(3) -0.07207(14) 0.0360(10) Uani 1 1 d . . . . .
C37 C 0.12389(9) 0.2080(3) -0.10079(15) 0.0427(11) Uani 1 1 d . . . . .
H37 H 0.1181 0.2673 -0.1000 0.051 Uiso 1 1 calc R U . . .
C38 C 0.13981(11) 0.1828(4) -0.13114(17) 0.0551(13) Uani 1 1 d . . . . .
H38 H 0.1446 0.2244 -0.1513 0.066 Uiso 1 1 calc R U . . .
C39 C 0.14862(11) 0.0956(4) -0.13136(19) 0.0644(15) Uani 1 1 d . . . . .
H39 H 0.1599 0.0779 -0.1511 0.077 Uiso 1 1 calc R U . . .
C40 C 0.14093(13) 0.0355(4) -0.1028(2) 0.0678(16) Uani 1 1 d . . . . .
H40 H 0.1467 -0.0238 -0.1034 0.081 Uiso 1 1 calc R U . . .
C41 C 0.12498(10) 0.0602(3) -0.07347(17) 0.0501(12) Uani 1 1 d . . . . .
H41 H 0.1197 0.0180 -0.0542 0.060 Uiso 1 1 calc R U . . .
C42 C 0.06625(8) 0.1063(3) -0.04212(18) 0.0445(12) Uani 1 1 d . . . . .
C47 C 0.04734(11) 0.1012(4) -0.0882(2) 0.0730(18) Uani 1 1 d . . . . .
H47 H 0.0512 0.1342 -0.1126 0.088 Uiso 1 1 calc R U . . .
C46 C 0.02246(13) 0.0462(5) -0.0975(3) 0.097(3) Uani 1 1 d . . . . .
H46 H 0.0092 0.0420 -0.1284 0.117 Uiso 1 1 calc R U . . .
C45 C 0.01745(12) -0.0018(4) -0.0613(3) 0.088(2) Uani 1 1 d . . . . .
H45 H 0.0009 -0.0400 -0.0679 0.106 Uiso 1 1 calc R U . . .
C44 C 0.03539(11) 0.0045(4) -0.0170(3) 0.0720(18) Uani 1 1 d . . . . .
H44 H 0.0313 -0.0275 0.0074 0.086 Uiso 1 1 calc R U . . .
C43 C 0.05991(10) 0.0580(3) -0.0074(2) 0.0531(13) Uani 1 1 d . . . . .
H43 H 0.0727 0.0617 0.0238 0.064 Uiso 1 1 calc R U . . .
C54 C 0.03037(8) 0.2855(3) -0.01986(16) 0.0400(10) Uani 1 1 d . . . . .
C59 C 0.01334(10) 0.2987(4) -0.0672(2) 0.0627(15) Uani 1 1 d . . . . .
H59 H 0.0217 0.3287 -0.0880 0.075 Uiso 1 1 calc R U . . .
C58 C -0.01532(12) 0.2683(5) -0.0832(3) 0.084(2) Uani 1 1 d . . . . .
H58 H -0.0269 0.2781 -0.1148 0.101 Uiso 1 1 calc R U . . .
C57 C -0.02714(11) 0.2232(4) -0.0528(3) 0.085(2) Uani 1 1 d . . . . .
H57 H -0.0466 0.2005 -0.0643 0.102 Uiso 1 1 calc R U . . .
C56 C -0.01098(10) 0.2107(3) -0.0060(2) 0.0654(17) Uani 1 1 d . . . . .
H56 H -0.0195 0.1819 0.0149 0.079 Uiso 1 1 calc R U . . .
C55 C 0.01771(9) 0.2409(3) 0.00948(19) 0.0489(12) Uani 1 1 d . . . . .
H55 H 0.0291 0.2308 0.0411 0.059 Uiso 1 1 calc R U . . .
C48 C 0.06490(8) 0.4409(3) -0.00573(15) 0.0359(10) Uani 1 1 d . . . . .
C49 C 0.04338(9) 0.4850(3) 0.00830(17) 0.0466(11) Uani 1 1 d . . . . .
H49 H 0.0292 0.4523 0.0178 0.056 Uiso 1 1 calc R U . . .
C50 C 0.04211(10) 0.5746(3) 0.0087(2) 0.0562(14) Uani 1 1 d . . . . .
H50 H 0.0275 0.6027 0.0193 0.067 Uiso 1 1 calc R U . . .
C51 C 0.06173(10) 0.6241(3) -0.00609(19) 0.0532(13) Uani 1 1 d . . . . .
H51 H 0.0607 0.6860 -0.0061 0.064 Uiso 1 1 calc R U . . .
C52 C 0.08314(10) 0.5816(3) -0.02104(18) 0.0482(12) Uani 1 1 d . . . . .
H52 H 0.0968 0.6149 -0.0316 0.058 Uiso 1 1 calc R U . . .
C53 C 0.08479(9) 0.4914(3) -0.02068(16) 0.0428(11) Uani 1 1 d . . . . .
H53 H 0.0997 0.4634 -0.0307 0.051 Uiso 1 1 calc R U . . .
C66 C 0.04446(9) 0.3602(4) 0.12673(17) 0.0486(12) Uani 1 1 d . . . . .
C67 C 0.03504(11) 0.2790(4) 0.1383(2) 0.0643(15) Uani 1 1 d . . . . .
H67 H 0.0485 0.2316 0.1475 0.077 Uiso 1 1 calc R U . . .
C68 C 0.00491(13) 0.2688(5) 0.1360(2) 0.083(2) Uani 1 1 d . . . . .
H68 H -0.0018 0.2144 0.1441 0.100 Uiso 1 1 calc R U . . .
C69 C -0.01472(12) 0.3369(6) 0.1220(2) 0.078(2) Uani 1 1 d . . . . .
H69 H -0.0348 0.3292 0.1208 0.094 Uiso 1 1 calc R U . . .
C70 C -0.00573(11) 0.4136(5) 0.1102(2) 0.0773(19) Uani 1 1 d . . . . .
H70 H -0.0194 0.4602 0.1005 0.093 Uiso 1 1 calc R U . . .
C71 C 0.02397(10) 0.4258(4) 0.11205(19) 0.0623(15) Uani 1 1 d . . . . .
H71 H 0.0300 0.4805 0.1030 0.075 Uiso 1 1 calc R U . . .
C60 C 0.09082(8) 0.4858(3) 0.13053(15) 0.0404(10) Uani 1 1 d . . . . .
C61 C 0.08068(11) 0.5435(3) 0.15944(18) 0.0554(13) Uani 1 1 d . . . . .
H61 H 0.0691 0.5219 0.1779 0.067 Uiso 1 1 calc R U . . .
C62 C 0.08782(12) 0.6325(4) 0.1606(2) 0.0673(17) Uani 1 1 d . . . . .
H62 H 0.0807 0.6714 0.1794 0.081 Uiso 1 1 calc R U . . .
C63 C 0.10485(13) 0.6633(3) 0.1351(2) 0.0699(18) Uani 1 1 d . . . . .
H63 H 0.1095 0.7238 0.1362 0.084 Uiso 1 1 calc R U . . .
C64 C 0.11557(12) 0.6082(3) 0.1076(2) 0.0654(16) Uani 1 1 d . . . . .
H64 H 0.1278 0.6303 0.0903 0.078 Uiso 1 1 calc R U . . .
C65 C 0.10823(9) 0.5189(3) 0.10524(17) 0.0483(12) Uani 1 1 d . . . . .
H65 H 0.1154 0.4810 0.0860 0.058 Uiso 1 1 calc R U . . .
C72 C 0.16094(8) 0.4165(3) 0.20944(14) 0.0343(9) Uani 1 1 d . . . . .
C77 C 0.15229(9) 0.4873(3) 0.23131(16) 0.0436(11) Uani 1 1 d . . . . .
H77 H 0.1349 0.4833 0.2407 0.052 Uiso 1 1 calc R U . . .
C76 C 0.16888(10) 0.5639(3) 0.23950(18) 0.0504(12) Uani 1 1 d . . . . .
H76 H 0.1624 0.6124 0.2536 0.060 Uiso 1 1 calc R U . . .
C75 C 0.19432(10) 0.5703(3) 0.22753(18) 0.0511(13) Uani 1 1 d . . . . .
H75 H 0.2057 0.6223 0.2341 0.061 Uiso 1 1 calc R U . . .
C74 C 0.20354(10) 0.5000(3) 0.2055(2) 0.0553(13) Uani 1 1 d . . . . .
H74 H 0.2212 0.5040 0.1970 0.066 Uiso 1 1 calc R U . . .
C73 C 0.18675(9) 0.4245(3) 0.19642(17) 0.0439(11) Uani 1 1 d . . . . .
H73 H 0.1929 0.3772 0.1810 0.053 Uiso 1 1 calc R U . . .
C78 C 0.15104(8) 0.2581(3) 0.25442(14) 0.0350(9) Uani 1 1 d . . . . .
C79 C 0.13937(11) 0.1744(3) 0.25565(18) 0.0527(13) Uani 1 1 d . . . . .
H79 H 0.1271 0.1491 0.2275 0.063 Uiso 1 1 calc R U . . .
C80 C 0.14533(11) 0.1282(3) 0.29676(18) 0.0577(14) Uani 1 1 d . . . . .
H80 H 0.1369 0.0720 0.2971 0.069 Uiso 1 1 calc R U . . .
C81 C 0.16373(11) 0.1640(3) 0.33794(17) 0.0525(12) Uani 1 1 d . . . . .
H81 H 0.1682 0.1322 0.3665 0.063 Uiso 1 1 calc R U . . .
C82 C 0.17525(11) 0.2451(3) 0.33691(17) 0.0530(13) Uani 1 1 d . . . . .
H82 H 0.1880 0.2694 0.3650 0.064 Uiso 1 1 calc R U . . .
C83 C 0.16883(9) 0.2932(3) 0.29578(16) 0.0470(11) Uani 1 1 d . . . . .
H83 H 0.1767 0.3503 0.2961 0.056 Uiso 1 1 calc R U . . .
C90 C 0.20381(8) 0.1099(3) 0.21883(14) 0.0333(9) Uani 1 1 d . . . . .
C91 C 0.20048(8) 0.0228(3) 0.23145(15) 0.0376(10) Uani 1 1 d . . . . .
H91 H 0.1908 -0.0181 0.2079 0.045 Uiso 1 1 calc R U . . .
C92 C 0.21115(9) -0.0042(3) 0.27767(16) 0.0454(11) Uani 1 1 d . . . . .
H92 H 0.2086 -0.0631 0.2858 0.054 Uiso 1 1 calc R U . . .
C93 C 0.22558(9) 0.0549(3) 0.31212(16) 0.0443(11) Uani 1 1 d . . . . .
H93 H 0.2330 0.0365 0.3439 0.053 Uiso 1 1 calc R U . . .
C94 C 0.22925(9) 0.1410(3) 0.30021(16) 0.0455(11) Uani 1 1 d . . . . .
H94 H 0.2391 0.1815 0.3238 0.055 Uiso 1 1 calc R U . . .
C95 C 0.21841(9) 0.1680(3) 0.25320(15) 0.0421(11) Uani 1 1 d . . . . .
H95 H 0.2212 0.2267 0.2451 0.050 Uiso 1 1 calc R U . . .
C84 C 0.22337(8) 0.1932(3) 0.14813(14) 0.0351(9) Uani 1 1 d . . . . .
C85 C 0.22256(9) 0.2719(3) 0.12535(15) 0.0417(10) Uani 1 1 d . . . . .
H85 H 0.2044 0.3026 0.1143 0.050 Uiso 1 1 calc R U . . .
C86 C 0.24781(10) 0.3073(3) 0.11829(18) 0.0530(12) Uani 1 1 d . . . . .
H86 H 0.2470 0.3623 0.1032 0.064 Uiso 1 1 calc R U . . .
C87 C 0.27425(10) 0.2615(4) 0.1334(2) 0.0636(15) Uani 1 1 d . . . . .
H87 H 0.2916 0.2850 0.1285 0.076 Uiso 1 1 calc R U . . .
C88 C 0.27543(10) 0.1814(4) 0.1559(2) 0.0678(17) Uani 1 1 d . . . . .
H88 H 0.2935 0.1501 0.1657 0.081 Uiso 1 1 calc R U . . .
C89 C 0.25042(9) 0.1466(3) 0.16422(17) 0.0505(12) Uani 1 1 d . . . . .
H89 H 0.2514 0.0927 0.1804 0.061 Uiso 1 1 calc R U . . .
C102 C 0.19386(8) 0.0972(3) 0.03757(14) 0.0331(9) Uani 1 1 d . . . . .
C103 C 0.22172(10) 0.0601(3) 0.05222(18) 0.0495(12) Uani 1 1 d . . . . .
H103 H 0.2262 0.0170 0.0762 0.059 Uiso 1 1 calc R U . . .
C104 C 0.24301(11) 0.0853(4) 0.0323(2) 0.0604(14) Uani 1 1 d . . . . .
H104 H 0.2621 0.0599 0.0431 0.073 Uiso 1 1 calc R U . . .
C105 C 0.23707(10) 0.1463(3) -0.00261(18) 0.0498(12) Uani 1 1 d . . . . .
H105 H 0.2517 0.1619 -0.0169 0.060 Uiso 1 1 calc R U . . .
C106 C 0.20939(10) 0.1851(3) -0.01696(18) 0.0516(12) Uani 1 1 d . . . . .
H106 H 0.2051 0.2281 -0.0410 0.062 Uiso 1 1 calc R U . . .
C107 C 0.18841(9) 0.1616(3) 0.00322(15) 0.0407(10) Uani 1 1 d . . . . .
H107 H 0.1697 0.1898 -0.0063 0.049 Uiso 1 1 calc R U . . .
C96 C 0.15304(8) -0.0422(3) 0.04136(15) 0.0369(10) Uani 1 1 d . . . . .
C97 C 0.13049(10) -0.0818(3) 0.05583(17) 0.0479(12) Uani 1 1 d . . . . .
H97 H 0.1212 -0.0499 0.0747 0.058 Uiso 1 1 calc R U . . .
C98 C 0.12182(12) -0.1660(3) 0.0430(2) 0.0648(16) Uani 1 1 d . . . . .
H98 H 0.1067 -0.1922 0.0532 0.078 Uiso 1 1 calc R U . . .
C99 C 0.13497(13) -0.2131(3) 0.0150(2) 0.0682(17) Uani 1 1 d . . . . .
H99 H 0.1290 -0.2716 0.0065 0.082 Uiso 1 1 calc R U . . .
C100 C 0.15632(11) -0.1759(3) -0.00033(19) 0.0588(14) Uani 1 1 d . . . . .
H100 H 0.1651 -0.2082 -0.0197 0.071 Uiso 1 1 calc R U . . .
C101 C 0.16554(10) -0.0891(3) 0.01254(15) 0.0428(11) Uani 1 1 d . . . . .
H101 H 0.1803 -0.0630 0.0014 0.051 Uiso 1 1 calc R U . . .
C10 C 0.09464(10) 0.0245(3) 0.15183(16) 0.0447(11) Uani 1 1 d . . . . .
C11 C 0.11695(10) -0.0151(3) 0.18773(17) 0.0464(11) Uani 1 1 d . . . . .
H11 H 0.1367 0.0051 0.1939 0.056 Uiso 1 1 calc R U . . .
C12 C 0.11129(9) -0.0824(3) 0.21447(17) 0.0474(12) Uani 1 1 d . . . . .
H12 H 0.1269 -0.1064 0.2394 0.057 Uiso 1 1 calc R U . . .
C13 C 0.08297(11) -0.1150(4) 0.2050(2) 0.0615(15) Uani 1 1 d . . . . .
C14 C 0.06070(12) -0.0795(5) 0.1679(3) 0.093(3) Uani 1 1 d . . . . .
H14 H 0.0413 -0.1027 0.1600 0.112 Uiso 1 1 calc R U . . .
C15 C 0.06691(12) -0.0100(5) 0.1424(2) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.0513 0.0143 0.1176 0.105 Uiso 1 1 calc R U . . .
C8 C 0.09336(11) -0.2414(3) 0.26013(17) 0.0522(13) Uani 1 1 d . . . . .
C16 C 0.08841(11) -0.3657(4) 0.31115(17) 0.0531(12) Uani 1 1 d . . . . .
C17 C 0.11434(11) -0.4097(3) 0.31409(18) 0.0557(13) Uani 1 1 d . . . . .
H17 H 0.1275 -0.3872 0.2986 0.067 Uiso 1 1 calc R U . . .
C18 C 0.12113(12) -0.4873(3) 0.33983(18) 0.0556(13) Uani 1 1 d . . . . .
H18 H 0.1390 -0.5174 0.3420 0.067 Uiso 1 1 calc R U . . .
C19 C 0.10190(12) -0.5203(4) 0.36212(19) 0.0598(14) Uani 1 1 d . . . . .
C20 C 0.07656(12) -0.4757(4) 0.3603(2) 0.0614(14) Uani 1 1 d . . . . .
H20 H 0.0638 -0.4981 0.3765 0.074 Uiso 1 1 calc R U . . .
C21 C 0.06906(11) -0.3975(3) 0.33489(17) 0.0529(12) Uani 1 1 d . . . . .
H21 H 0.0514 -0.3670 0.3338 0.064 Uiso 1 1 calc R U . . .
C22 C 0.12961(14) -0.6528(4) 0.3846(3) 0.0803(19) Uani 1 1 d . . . . .
H22B H 0.1305 -0.7042 0.4046 0.120 Uiso 1 1 calc R U . . .
H22A H 0.1257 -0.6715 0.3520 0.120 Uiso 1 1 calc R U . . .
H22C H 0.1485 -0.6215 0.3949 0.120 Uiso 1 1 calc R U . . .
C23 C 0.16503(8) 0.4237(3) 0.02726(15) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.16601(8) 0.4095(3) -0.01810(15) 0.0361(9) Uani 1 1 d . . . . .
H24 H 0.1575 0.3576 -0.0338 0.043 Uiso 1 1 calc R U . . .
C25 C 0.17888(8) 0.4682(3) -0.04132(16) 0.0388(10) Uani 1 1 d . . . . .
H25 H 0.1787 0.4567 -0.0726 0.047 Uiso 1 1 calc R U . . .
C26 C 0.19208(9) 0.5437(3) -0.01879(16) 0.0384(10) Uani 1 1 d . . . . .
C27 C 0.19066(10) 0.5603(3) 0.02634(18) 0.0487(12) Uani 1 1 d . . . . .
H27 H 0.1987 0.6131 0.0416 0.058 Uiso 1 1 calc R U . . .
C28 C 0.17778(9) 0.5012(3) 0.04934(17) 0.0448(11) Uani 1 1 d . . . . .
H28 H 0.1776 0.5133 0.0804 0.054 Uiso 1 1 calc R U . . .
C9 C 0.21547(9) 0.5946(3) -0.07877(17) 0.0403(10) Uani 1 1 d . . . . .
C29 C 0.25296(8) 0.6556(3) -0.11302(15) 0.0371(10) Uani 1 1 d . . . . .
C30 C 0.24305(8) 0.6189(3) -0.15841(15) 0.0381(10) Uani 1 1 d . . . . .
H30 H 0.2254 0.5854 -0.1678 0.046 Uiso 1 1 calc R U . . .
C31 C 0.25946(9) 0.6322(3) -0.18906(16) 0.0399(10) Uani 1 1 d . . . . .
H31 H 0.2525 0.6088 -0.2199 0.048 Uiso 1 1 calc R U . . .
C32 C 0.28584(9) 0.6790(3) -0.17577(17) 0.0404(10) Uani 1 1 d . . . . .
C33 C 0.29573(9) 0.7133(3) -0.13173(18) 0.0473(12) Uani 1 1 d . . . . .
H33 H 0.3138 0.7449 -0.1223 0.057 Uiso 1 1 calc R U . . .
C34 C 0.27945(9) 0.7021(3) -0.10074(16) 0.0393(10) Uani 1 1 d . . . . .
H34 H 0.2866 0.7267 -0.0702 0.047 Uiso 1 1 calc R U . . .
C35 C 0.33011(11) 0.7166(4) -0.1936(2) 0.0685(16) Uani 1 1 d . . . . .
H35B H 0.3379 0.7201 -0.2203 0.103 Uiso 1 1 calc R U . . .
H35C H 0.3310 0.7744 -0.1791 0.103 Uiso 1 1 calc R U . . .
H35A H 0.3420 0.6751 -0.1705 0.103 Uiso 1 1 calc R U . . .
B1 B 0.0000 -0.1778(18) 0.2500 0.529(13) Uani 1 2 d DS TU P . .
F2A F 0.0232(2) -0.2249(11) 0.2764(5) 0.478(9) Uani 1 1 d D U . . .
F2B F 0.0105(4) -0.1214(12) 0.2203(4) 0.591(12) Uani 1 1 d D U . . .
F1 F 0.2500 0.7500 0.0000 0.0692(12) Uani 1 2 d S . P . .
F3 F 0.20884(14) 0.8595(5) -0.0498(2) 0.0191(11) Uani 0.25 1 d . U P A 1
F3A F 0.22342(14) 0.9129(5) -0.0644(2) 0.0191(11) Uani 0.25 1 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 C4 2.149(5) . ?
Cu1 P6 2.2686(11) . ?
Cu1 C6 2.272(4) . ?
Cu1 P1 2.2846(11) . ?
Cu1 Cu2 2.5574(7) . ?
Cu1 Cu3 2.6727(7) . ?
Cu2 C4 2.088(4) . ?
Cu2 C6 2.213(4) . ?
Cu2 P3 2.2745(13) . ?
Cu2 P2 2.2940(11) . ?
Cu2 Cu3 2.6566(6) . ?
Cu3 C6 2.092(4) . ?
Cu3 P4 2.2885(12) . ?
Cu3 P5 2.2989(10) . ?
Cu3 C4 2.381(4) . ?
P1 C42 1.826(4) . ?
P1 C36 1.830(5) . ?
P1 C1 1.842(4) . ?
P2 C48 1.820(4) . ?
P2 C54 1.824(4) . ?
P2 C1 1.840(5) . ?
P3 C60 1.813(5) . ?
P3 C66 1.831(4) . ?
P3 C2 1.848(4) . ?
P4 C72 1.820(4) . ?
P4 C78 1.827(4) . ?
P4 C2 1.839(4) . ?
P5 C84 1.835(4) . ?
P5 C3 1.841(4) . ?
P5 C90 1.843(4) . ?
P6 C102 1.824(4) . ?
P6 C96 1.827(4) . ?
P6 C3 1.830(4) . ?
O1 C8 1.222(6) . ?
O2 C19 1.385(6) . ?
O2 C22 1.419(7) . ?
O3 C9 1.224(5) . ?
O4 C32 1.376(6) . ?
O4 C35 1.433(6) . ?
N1 C8 1.379(6) . ?
N1 C13 1.421(7) . ?
N2 C8 1.363(6) . ?
N2 C16 1.413(6) . ?
N3 C9 1.391(6) . ?
N3 C26 1.409(5) . ?
N4 C9 1.375(5) . ?
N4 C29 1.394(6) . ?
C4 C5 1.215(6) . ?
C5 C10 1.439(7) . ?
C6 C7 1.202(6) . ?
C7 C23 1.450(6) . ?
C36 C37 1.376(6) . ?
C36 C41 1.402(6) . ?
C37 C38 1.401(7) . ?
C38 C39 1.399(8) . ?
C39 C40 1.378(9) . ?
C40 C41 1.375(8) . ?
C42 C43 1.380(7) . ?
C42 C47 1.401(7) . ?
C47 C46 1.408(8) . ?
C46 C45 1.389(11) . ?
C45 C44 1.343(10) . ?
C44 C43 1.381(7) . ?
C54 C55 1.385(7) . ?
C54 C59 1.416(7) . ?
C59 C58 1.380(8) . ?
C58 C57 1.387(11) . ?
C57 C56 1.392(10) . ?
C56 C55 1.380(6) . ?
C48 C49 1.392(6) . ?
C48 C53 1.395(6) . ?
C49 C50 1.372(6) . ?
C50 C51 1.374(7) . ?
C51 C52 1.390(7) . ?
C52 C53 1.383(6) . ?
C66 C71 1.375(7) . ?
C66 C67 1.399(8) . ?
C67 C68 1.420(7) . ?
C68 C69 1.376(10) . ?
C69 C70 1.332(10) . ?
C70 C71 1.408(7) . ?
C60 C65 1.376(7) . ?
C60 C61 1.418(7) . ?
C61 C62 1.401(7) . ?
C62 C63 1.354(9) . ?
C63 C64 1.381(9) . ?
C64 C65 1.406(7) . ?
C72 C77 1.390(6) . ?
C72 C73 1.400(6) . ?
C77 C76 1.393(6) . ?
C76 C75 1.364(7) . ?
C75 C74 1.399(7) . ?
C74 C73 1.383(6) . ?
C78 C83 1.378(6) . ?
C78 C79 1.401(6) . ?
C79 C80 1.371(7) . ?
C80 C81 1.389(7) . ?
C81 C82 1.361(7) . ?
C82 C83 1.386(7) . ?
C90 C95 1.378(6) . ?
C90 C91 1.408(6) . ?
C91 C92 1.384(6) . ?
C92 C93 1.387(6) . ?
C93 C94 1.390(7) . ?
C94 C95 1.406(6) . ?
C84 C85 1.379(6) . ?
C84 C89 1.419(6) . ?
C85 C86 1.389(6) . ?
C86 C87 1.389(7) . ?
C87 C88 1.392(8) . ?
C88 C89 1.391(7) . ?
C102 C103 1.383(6) . ?
C102 C107 1.391(6) . ?
C103 C104 1.375(7) . ?
C104 C105 1.366(7) . ?
C105 C106 1.387(7) . ?
C106 C107 1.361(7) . ?
C96 C101 1.387(6) . ?
C96 C97 1.408(6) . ?
C97 C98 1.373(6) . ?
C98 C99 1.388(9) . ?
C99 C100 1.358(8) . ?
C100 C101 1.415(6) . ?
C10 C15 1.367(6) . ?
C10 C11 1.397(6) . ?
C11 C12 1.381(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.390(7) . ?
C14 C15 1.392(8) . ?
C16 C17 1.383(7) . ?
C16 C21 1.408(7) . ?
C17 C18 1.399(7) . ?
C18 C19 1.379(7) . ?
C19 C20 1.370(8) . ?
C20 C21 1.404(7) . ?
C23 C24 1.390(6) . ?
C23 C28 1.402(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.396(7) . ?
C27 C28 1.386(7) . ?
C29 C34 1.394(6) . ?
C29 C30 1.413(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.363(7) . ?
C33 C34 1.386(7) . ?
B1 F2A 1.352(16) 2 ?
B1 F2A 1.352(16) . ?
B1 F2B 1.431(17) 2 ?
B1 F2B 1.431(17) . ?

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
C4 Cu1 P6 110.75(12) . . ?
C4 Cu1 C6 92.23(16) . . ?
P6 Cu1 C6 115.62(10) . . ?
C4 Cu1 P1 117.87(11) . . ?
P6 Cu1 P1 111.93(4) . . ?
C6 Cu1 P1 107.16(10) . . ?
C4 Cu1 Cu2 51.80(12) . . ?
P6 Cu1 Cu2 153.96(4) . . ?
C6 Cu1 Cu2 54.14(10) . . ?
P1 Cu1 Cu2 94.08(3) . . ?
C4 Cu1 Cu3 57.98(10) . . ?
P6 Cu1 Cu3 93.81(3) . . ?
C6 Cu1 Cu3 49.23(11) . . ?
P1 Cu1 Cu3 152.16(3) . . ?
Cu2 Cu1 Cu3 61.006(18) . . ?
C4 Cu2 C6 95.60(15) . . ?
C4 Cu2 P3 109.78(13) . . ?
C6 Cu2 P3 115.63(11) . . ?
C4 Cu2 P2 125.67(12) . . ?
C6 Cu2 P2 101.77(11) . . ?
P3 Cu2 P2 107.93(4) . . ?
C4 Cu2 Cu1 53.96(13) . . ?
C6 Cu2 Cu1 56.34(11) . . ?
P3 Cu2 Cu1 156.28(4) . . ?
P2 Cu2 Cu1 95.76(3) . . ?
C4 Cu2 Cu3 58.79(11) . . ?
C6 Cu2 Cu3 49.86(10) . . ?
P3 Cu2 Cu3 95.69(3) . . ?
P2 Cu2 Cu3 149.86(4) . . ?
Cu1 Cu2 Cu3 61.639(18) . . ?
C6 Cu3 P4 117.77(12) . . ?
C6 Cu3 P5 117.06(11) . . ?
P4 Cu3 P5 111.97(4) . . ?
C6 Cu3 C4 90.65(15) . . ?
P4 Cu3 C4 105.23(12) . . ?
P5 Cu3 C4 111.18(11) . . ?
C6 Cu3 Cu2 53.97(10) . . ?
P4 Cu3 Cu2 93.95(3) . . ?
P5 Cu3 Cu2 151.93(4) . . ?
C4 Cu3 Cu2 48.60(10) . . ?
C6 Cu3 Cu1 55.36(11) . . ?
P4 Cu3 Cu1 149.76(3) . . ?
P5 Cu3 Cu1 95.07(3) . . ?
C4 Cu3 Cu1 49.91(11) . . ?
Cu2 Cu3 Cu1 57.354(17) . . ?
C42 P1 C36 103.3(2) . . ?
C42 P1 C1 105.04(19) . . ?
C36 P1 C1 103.7(2) . . ?
C42 P1 Cu1 115.02(17) . . ?
C36 P1 Cu1 118.30(12) . . ?
C1 P1 Cu1 110.19(14) . . ?
C48 P2 C54 102.73(18) . . ?
C48 P2 C1 104.2(2) . . ?
C54 P2 C1 104.0(2) . . ?
C48 P2 Cu2 112.74(13) . . ?
C54 P2 Cu2 120.09(16) . . ?
C1 P2 Cu2 111.52(12) . . ?
C60 P3 C66 105.4(2) . . ?
C60 P3 C2 102.29(19) . . ?
C66 P3 C2 101.5(2) . . ?
C60 P3 Cu2 119.13(16) . . ?
C66 P3 Cu2 115.57(16) . . ?
C2 P3 Cu2 110.76(14) . . ?
C72 P4 C78 104.33(18) . . ?
C72 P4 C2 106.66(19) . . ?
C78 P4 C2 99.2(2) . . ?
C72 P4 Cu3 113.37(15) . . ?
C78 P4 Cu3 118.99(15) . . ?
C2 P4 Cu3 112.75(14) . . ?
C84 P5 C3 104.98(19) . . ?
C84 P5 C90 101.85(18) . . ?
C3 P5 C90 102.61(18) . . ?
C84 P5 Cu3 115.35(14) . . ?
C3 P5 Cu3 109.74(11) . . ?
C90 P5 Cu3 120.57(13) . . ?
C102 P6 C96 105.6(2) . . ?
C102 P6 C3 105.55(18) . . ?
C96 P6 C3 99.73(18) . . ?
C102 P6 Cu1 115.29(13) . . ?
C96 P6 Cu1 116.58(13) . . ?
C3 P6 Cu1 112.46(13) . . ?
C19 O2 C22 117.8(5) . . ?
C32 O4 C35 116.6(4) . . ?
C8 N1 C13 125.9(4) . . ?
C8 N2 C16 127.9(5) . . ?
C9 N3 C26 126.8(4) . . ?
C9 N4 C29 128.2(4) . . ?
P2 C1 P1 107.4(2) . . ?
P4 C2 P3 111.2(2) . . ?
P6 C3 P5 111.1(2) . . ?
C5 C4 Cu2 151.0(4) . . ?
C5 C4 Cu1 134.2(4) . . ?
Cu2 C4 Cu1 74.24(15) . . ?
C5 C4 Cu3 116.6(3) . . ?
Cu2 C4 Cu3 72.60(13) . . ?
Cu1 C4 Cu3 72.11(13) . . ?
C4 C5 C10 178.3(5) . . ?
C7 C6 Cu3 145.9(3) . . ?
C7 C6 Cu2 132.6(3) . . ?
Cu3 C6 Cu2 76.17(14) . . ?
C7 C6 Cu1 127.0(4) . . ?
Cu3 C6 Cu1 75.41(13) . . ?
Cu2 C6 Cu1 69.52(11) . . ?
C6 C7 C23 177.8(4) . . ?
C37 C36 C41 119.6(4) . . ?
C37 C36 P1 124.2(3) . . ?
C41 C36 P1 116.0(4) . . ?
C36 C37 C38 120.6(5) . . ?
C39 C38 C37 119.1(5) . . ?
C40 C39 C38 119.9(5) . . ?
C41 C40 C39 120.9(5) . . ?
C40 C41 C36 119.9(5) . . ?
C43 C42 C47 119.4(5) . . ?
C43 C42 P1 119.3(3) . . ?
C47 C42 P1 121.4(4) . . ?
C42 C47 C46 118.5(7) . . ?
C45 C46 C47 119.6(6) . . ?
C44 C45 C46 121.6(6) . . ?
C45 C44 C43 119.4(7) . . ?
C42 C43 C44 121.6(5) . . ?
C55 C54 C59 118.6(4) . . ?
C55 C54 P2 119.9(3) . . ?
C59 C54 P2 121.5(4) . . ?
C58 C59 C54 120.2(6) . . ?
C59 C58 C57 119.6(6) . . ?
C58 C57 C56 121.3(5) . . ?
C55 C56 C57 118.6(6) . . ?
C56 C55 C54 121.8(5) . . ?
C49 C48 C53 117.3(4) . . ?
C49 C48 P2 119.3(3) . . ?
C53 C48 P2 123.0(3) . . ?
C50 C49 C48 121.7(4) . . ?
C49 C50 C51 120.8(5) . . ?
C50 C51 C52 118.7(4) . . ?
C53 C52 C51 120.6(5) . . ?
C52 C53 C48 120.9(4) . . ?
C71 C66 C67 118.6(5) . . ?
C71 C66 P3 124.1(4) . . ?
C67 C66 P3 117.2(4) . . ?
C66 C67 C68 118.6(6) . . ?
C69 C68 C67 120.8(6) . . ?
C70 C69 C68 120.3(6) . . ?
C69 C70 C71 120.3(6) . . ?
C66 C71 C70 121.3(6) . . ?
C65 C60 C61 118.6(5) . . ?
C65 C60 P3 119.3(4) . . ?
C61 C60 P3 122.0(4) . . ?
C62 C61 C60 119.7(6) . . ?
C63 C62 C61 120.4(6) . . ?
C62 C63 C64 121.0(5) . . ?
C63 C64 C65 119.5(6) . . ?
C60 C65 C64 120.8(5) . . ?
C77 C72 C73 118.1(4) . . ?
C77 C72 P4 125.0(3) . . ?
C73 C72 P4 116.9(3) . . ?
C72 C77 C76 120.4(4) . . ?
C75 C76 C77 120.9(5) . . ?
C76 C75 C74 119.8(4) . . ?
C73 C74 C75 119.4(5) . . ?
C74 C73 C72 121.3(4) . . ?
C83 C78 C79 118.2(4) . . ?
C83 C78 P4 124.9(3) . . ?
C79 C78 P4 117.0(3) . . ?
C80 C79 C78 121.2(4) . . ?
C79 C80 C81 119.7(5) . . ?
C82 C81 C80 119.3(4) . . ?
C81 C82 C83 121.5(4) . . ?
C78 C83 C82 120.0(4) . . ?
C95 C90 C91 118.9(4) . . ?
C95 C90 P5 118.4(3) . . ?
C91 C90 P5 122.6(3) . . ?
C92 C91 C90 120.9(4) . . ?
C91 C92 C93 119.8(4) . . ?
C92 C93 C94 120.0(4) . . ?
C93 C94 C95 120.0(4) . . ?
C90 C95 C94 120.4(4) . . ?
C85 C84 C89 119.5(4) . . ?
C85 C84 P5 120.1(3) . . ?
C89 C84 P5 120.3(3) . . ?
C84 C85 C86 121.3(4) . . ?
C87 C86 C85 119.4(5) . . ?
C86 C87 C88 120.2(5) . . ?
C89 C88 C87 120.8(5) . . ?
C88 C89 C84 118.8(5) . . ?
C103 C102 C107 118.1(4) . . ?
C103 C102 P6 123.9(3) . . ?
C107 C102 P6 117.9(3) . . ?
C104 C103 C102 120.4(5) . . ?
C105 C104 C103 121.0(5) . . ?
C104 C105 C106 119.1(5) . . ?
C107 C106 C105 120.2(4) . . ?
C106 C107 C102 121.2(4) . . ?
C101 C96 C97 118.5(4) . . ?
C101 C96 P6 123.7(3) . . ?
C97 C96 P6 117.8(4) . . ?
C98 C97 C96 120.6(5) . . ?
C97 C98 C99 120.3(5) . . ?
C100 C99 C98 120.3(5) . . ?
C99 C100 C101 120.2(5) . . ?
C96 C101 C100 120.0(5) . . ?
C15 C10 C11 116.8(4) . . ?
C15 C10 C5 121.3(4) . . ?
C11 C10 C5 122.0(4) . . ?
C12 C11 C10 122.2(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 N1 123.8(4) . . ?
C14 C13 N1 117.4(5) . . ?
C13 C14 C15 119.9(5) . . ?
C10 C15 C14 122.2(5) . . ?
O1 C8 N2 125.6(5) . . ?
O1 C8 N1 123.9(5) . . ?
N2 C8 N1 110.5(5) . . ?
C17 C16 C21 120.3(5) . . ?
C17 C16 N2 124.9(5) . . ?
C21 C16 N2 114.8(5) . . ?
C16 C17 C18 120.1(5) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 O2 115.7(5) . . ?
C18 C19 O2 124.3(5) . . ?
C19 C20 C21 121.5(5) . . ?
C20 C21 C16 118.0(5) . . ?
C24 C23 C28 117.1(4) . . ?
C24 C23 C7 121.5(4) . . ?
C28 C23 C7 121.5(4) . . ?
C25 C24 C23 122.6(4) . . ?
C24 C25 C26 119.9(4) . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 N3 124.4(4) . . ?
C27 C26 N3 117.3(4) . . ?
C28 C27 C26 121.4(4) . . ?
C27 C28 C23 120.7(4) . . ?
O3 C9 N4 124.6(4) . . ?
O3 C9 N3 123.8(4) . . ?
N4 C9 N3 111.6(4) . . ?
N4 C29 C34 117.0(4) . . ?
N4 C29 C30 125.1(4) . . ?
C34 C29 C30 117.9(4) . . ?
C31 C30 C29 119.1(4) . . ?
C30 C31 C32 121.6(4) . . ?
C33 C32 O4 124.7(4) . . ?
C33 C32 C31 119.4(4) . . ?
O4 C32 C31 115.9(4) . . ?
C32 C33 C34 120.0(4) . . ?
C33 C34 C29 121.9(4) . . ?
F2A B1 F2A 115.6(19) 2 . ?
F2A B1 F2B 108.1(4) 2 2 ?
F2A B1 F2B 109.5(3) . 2 ?
F2A B1 F2B 109.5(3) 2 . ?
F2A B1 F2B 108.1(4) . . ?
F2B B1 F2B 105.8(17) 2 . ?

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
N1 H1A F2B 0.88 2.29 3.099(16) 153.5 .
N1 H1A F2A 0.88 2.44 3.188(15) 143.2 .
N2 H2A F2A 0.88 1.88 2.757(13) 173.5 .
N3 H3A F1 0.88 2.25 2.990(3) 142.0 .
N4 H4A F1 0.88 1.88 2.739(4) 166.5 .

_refine_diff_density_max         1.739
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_64
_database_code_depnum_ccdc_archive 'CCDC 949140'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C113 H104 Cu3 N4 O2 P6, B F4'
_chemical_formula_sum            'C113 H104 B Cu3 F4 N4 O2 P6'
_chemical_formula_weight         2013.25

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.861(3)
_cell_length_b                   33.095(7)
_cell_length_c                   22.888(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.60(3)
_cell_angle_gamma                90
_cell_volume                     10008(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7496
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66487
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         27.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             21693
_reflns_number_gt                12601
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0664P)²+6.9999P] 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         21693
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.16147(4) 0.15245(2) 0.26189(2) 0.02797(12) Uani 1 1 d . . . . .
Cu2 Cu 0.22802(4) 0.12996(2) 0.37497(2) 0.02968(12) Uani 1 1 d . . . . .
Cu3 Cu 0.07619(4) 0.17926(2) 0.34241(2) 0.03305(13) Uani 1 1 d . . . . .
P1 P 0.22843(8) 0.09998(3) 0.22313(4) 0.0310(2) Uani 1 1 d . . . . .
P2 P 0.32092(8) 0.07788(3) 0.35558(5) 0.0319(2) Uani 1 1 d . . . . .
P3 P 0.24728(8) 0.13667(3) 0.47621(4) 0.0312(2) Uani 1 1 d . . . . .
P4 P 0.05574(8) 0.18427(3) 0.43810(5) 0.0338(2) Uani 1 1 d . . . . .
P5 P 0.00347(8) 0.23358(3) 0.28584(4) 0.0289(2) Uani 1 1 d . . . . .
P6 P 0.09290(8) 0.20036(3) 0.19077(4) 0.0290(2) Uani 1 1 d . . . . .
N1 N -0.2833(3) -0.03159(10) 0.24675(16) 0.0391(8) Uani 1 1 d . . . . .
H1A H -0.2599 -0.0560 0.2441 0.047 Uiso 1 1 calc R U . . .
N2 N -0.4280(3) -0.06537(10) 0.24356(17) 0.0438(9) Uani 1 1 d . . . . .
H2A H -0.3886 -0.0867 0.2478 0.053 Uiso 1 1 calc R U . . .
N3 N 0.6236(3) 0.32608(10) 0.37338(16) 0.0389(8) Uani 1 1 d . . . . .
H3A H 0.6518 0.3248 0.3438 0.047 Uiso 1 1 calc R U . . .
N4 N 0.7085(3) 0.38553(10) 0.39568(17) 0.0427(9) Uani 1 1 d . . . . .
H4A H 0.7191 0.3818 0.3600 0.051 Uiso 1 1 calc R U . . .
O1 O -0.4287(2) 0.00371(9) 0.23613(18) 0.0614(10) Uani 1 1 d . . . . .
O2 O 0.6449(3) 0.35619(9) 0.46606(14) 0.0541(9) Uani 1 1 d . . . . .
C1 C 0.2639(3) 0.05803(11) 0.27829(17) 0.0338(9) Uani 1 1 d . . . . .
H1B H 0.2031 0.0419 0.2770 0.041 Uiso 1 1 calc R U . . .
H1C H 0.3127 0.0401 0.2671 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1818(3) 0.18095(12) 0.49435(17) 0.0347(9) Uani 1 1 d . . . . .
H2B H 0.1756 0.1783 0.5361 0.042 Uiso 1 1 calc R U . . .
H2C H 0.2208 0.2058 0.4929 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0624(3) 0.24599(11) 0.22689(17) 0.0316(9) Uani 1 1 d . . . . .
H3B H 0.1252 0.2616 0.2455 0.038 Uiso 1 1 calc R U . . .
H3C H 0.0159 0.2632 0.1953 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0669(3) 0.12142(11) 0.30696(18) 0.0332(9) Uani 1 1 d . . . . .
C5 C 0.0102(3) 0.09280(11) 0.29413(18) 0.0326(9) Uani 1 1 d . . . . .
C8 C -0.3837(3) -0.02848(13) 0.2416(2) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.2464(3) 0.18622(12) 0.34077(18) 0.0377(10) Uani 1 1 d . . . . .
C7 C 0.3105(3) 0.21223(11) 0.34765(17) 0.0321(9) Uani 1 1 d . . . . .
C9 C 0.6575(3) 0.35616(12) 0.4158(2) 0.0385(10) Uani 1 1 d . . . . .
C42 C 0.1419(3) 0.07550(12) 0.15563(18) 0.0371(10) Uani 1 1 d . . . . .
C43 C 0.0725(4) 0.04750(15) 0.1619(2) 0.0559(13) Uani 1 1 d . . . . .
H43 H 0.0720 0.0395 0.2017 0.067 Uiso 1 1 calc R U . . .
C44 C 0.0026(4) 0.03067(16) 0.1104(3) 0.0700(16) Uani 1 1 d . . . . .
H44 H -0.0447 0.0111 0.1150 0.084 Uiso 1 1 calc R U . . .
C45 C 0.0027(4) 0.04249(18) 0.0530(3) 0.0703(17) Uani 1 1 d . . . . .
H45 H -0.0437 0.0307 0.0177 0.084 Uiso 1 1 calc R U . . .
C46 C 0.0696(4) 0.0713(2) 0.0467(2) 0.0732(17) Uani 1 1 d . . . . .
H46 H 0.0689 0.0798 0.0069 0.088 Uiso 1 1 calc R U . . .
C47 C 0.1381(4) 0.08783(15) 0.0978(2) 0.0554(13) Uani 1 1 d . . . . .
H47 H 0.1835 0.1081 0.0928 0.066 Uiso 1 1 calc R U . . .
C48 C 0.3388(3) 0.10890(12) 0.19840(17) 0.0324(9) Uani 1 1 d . . . . .
C49 C 0.3977(4) 0.07855(13) 0.1847(2) 0.0461(11) Uani 1 1 d . . . . .
H49 H 0.3826 0.0512 0.1908 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4777(4) 0.08722(15) 0.1625(2) 0.0510(12) Uani 1 1 d . . . . .
H50 H 0.5181 0.0660 0.1546 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4985(4) 0.12627(17) 0.1519(3) 0.0646(15) Uani 1 1 d . . . . .
H51 H 0.5517 0.1324 0.1352 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4419(5) 0.15634(17) 0.1656(4) 0.099(3) Uani 1 1 d . . . . .
H52 H 0.4568 0.1836 0.1588 0.118 Uiso 1 1 calc R U . . .
C53 C 0.3640(4) 0.14819(14) 0.1890(3) 0.0675(16) Uani 1 1 d . . . . .
H53 H 0.3268 0.1699 0.1989 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3365(3) 0.03263(12) 0.40351(19) 0.0374(10) Uani 1 1 d . . . . .
C59 C 0.3814(3) 0.03833(15) 0.4663(2) 0.0491(12) Uani 1 1 d . . . . .
H59 H 0.4059 0.0643 0.4815 0.059 Uiso 1 1 calc R U . . .
C58 C 0.3903(4) 0.00607(18) 0.5066(2) 0.0619(15) Uani 1 1 d . . . . .
H58 H 0.4213 0.0100 0.5493 0.074 Uiso 1 1 calc R U . . .
C57 C 0.3547(4) -0.03108(18) 0.4851(3) 0.0687(16) Uani 1 1 d . . . . .
H57 H 0.3604 -0.0529 0.5128 0.082 Uiso 1 1 calc R U . . .
C56 C 0.3112(4) -0.03715(16) 0.4240(3) 0.0731(17) Uani 1 1 d . . . . .
H56 H 0.2870 -0.0632 0.4092 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3019(4) -0.00500(14) 0.3829(2) 0.0583(13) Uani 1 1 d . . . . .
H55 H 0.2713 -0.0094 0.3403 0.070 Uiso 1 1 calc R U . . .
C60 C 0.4493(3) 0.09065(12) 0.35798(17) 0.0351(9) Uani 1 1 d . . . . .
C61 C 0.5129(4) 0.06406(15) 0.3434(2) 0.0522(12) Uani 1 1 d . . . . .
H61 H 0.4912 0.0370 0.3332 0.063 Uiso 1 1 calc R U . . .
C62 C 0.6088(4) 0.0755(2) 0.3431(2) 0.0694(16) Uani 1 1 d . . . . .
H62 H 0.6523 0.0567 0.3324 0.083 Uiso 1 1 calc R U . . .
C63 C 0.6400(4) 0.1141(2) 0.3583(3) 0.0773(18) Uani 1 1 d . . . . .
H63 H 0.7051 0.1223 0.3573 0.093 Uiso 1 1 calc R U . . .
C64 C 0.5790(4) 0.14122(18) 0.3750(4) 0.099(3) Uani 1 1 d . . . . .
H64 H 0.6021 0.1679 0.3867 0.119 Uiso 1 1 calc R U . . .
C65 C 0.4839(4) 0.12941(15) 0.3749(3) 0.0704(17) Uani 1 1 d . . . . .
H65 H 0.4412 0.1482 0.3865 0.085 Uiso 1 1 calc R U . . .
C72 C 0.2036(3) 0.09521(12) 0.51262(18) 0.0374(10) Uani 1 1 d . . . . .
C73 C 0.2103(4) 0.09515(15) 0.5748(2) 0.0608(14) Uani 1 1 d . . . . .
H73 H 0.2397 0.1175 0.5999 0.073 Uiso 1 1 calc R U . . .
C74 C 0.1744(5) 0.06271(18) 0.5994(3) 0.0785(18) Uani 1 1 d . . . . .
H74 H 0.1792 0.0628 0.6417 0.094 Uiso 1 1 calc R U . . .
C75 C 0.1318(4) 0.03040(17) 0.5639(3) 0.0686(16) Uani 1 1 d . . . . .
H75 H 0.1085 0.0079 0.5817 0.082 Uiso 1 1 calc R U . . .
C76 C 0.1225(4) 0.03028(14) 0.5026(2) 0.0583(14) Uani 1 1 d . . . . .
H76 H 0.0919 0.0080 0.4776 0.070 Uiso 1 1 calc R U . . .
C77 C 0.1580(3) 0.06260(13) 0.4775(2) 0.0434(11) Uani 1 1 d . . . . .
H77 H 0.1509 0.0625 0.4349 0.052 Uiso 1 1 calc R U . . .
C66 C 0.3772(3) 0.14681(12) 0.52200(18) 0.0374(10) Uani 1 1 d . . . . .
C67 C 0.4341(4) 0.12195(16) 0.5684(2) 0.0566(13) Uani 1 1 d . . . . .
H67 H 0.4039 0.0992 0.5812 0.068 Uiso 1 1 calc R U . . .
C68 C 0.5372(5) 0.1308(2) 0.5964(3) 0.0809(19) Uani 1 1 d . . . . .
H68 H 0.5769 0.1135 0.6275 0.097 Uiso 1 1 calc R U . . .
C69 C 0.5809(4) 0.1641(2) 0.5791(3) 0.082(2) Uani 1 1 d . . . . .
H69 H 0.6501 0.1701 0.5990 0.099 Uiso 1 1 calc R U . . .
C70 C 0.5256(4) 0.18835(18) 0.5342(3) 0.0758(18) Uani 1 1 d . . . . .
H70 H 0.5561 0.2113 0.5221 0.091 Uiso 1 1 calc R U . . .
C71 C 0.4240(4) 0.17989(15) 0.5052(2) 0.0541(13) Uani 1 1 d . . . . .
H71 H 0.3860 0.1971 0.4734 0.065 Uiso 1 1 calc R U . . .
C84 C -0.0167(3) 0.14597(14) 0.4635(2) 0.0468(11) Uani 1 1 d . . . . .
C85 C -0.0224(4) 0.1461(2) 0.5229(3) 0.0784(18) Uani 1 1 d . . . . .
H85 H 0.0107 0.1665 0.5510 0.094 Uiso 1 1 calc R U . . .
C86 C -0.0771(5) 0.1159(3) 0.5407(3) 0.106(3) Uani 1 1 d . . . . .
H86 H -0.0803 0.1153 0.5816 0.127 Uiso 1 1 calc R U . . .
C87 C -0.1264(5) 0.0869(2) 0.5000(4) 0.104(3) Uani 1 1 d . . . . .
H87 H -0.1651 0.0668 0.5124 0.124 Uiso 1 1 calc R U . . .
C88 C -0.1202(4) 0.08657(18) 0.4415(4) 0.087(2) Uani 1 1 d . . . . .
H88 H -0.1537 0.0661 0.4136 0.105 Uiso 1 1 calc R U . . .
C89 C -0.0648(4) 0.11641(15) 0.4228(3) 0.0581(14) Uani 1 1 d . . . . .
H89 H -0.0602 0.1163 0.3823 0.070 Uiso 1 1 calc R U . . .
C78 C -0.0001(3) 0.22985(13) 0.45897(19) 0.0389(10) Uani 1 1 d . . . . .
C83 C -0.1024(4) 0.23593(16) 0.4305(2) 0.0539(13) Uani 1 1 d . . . . .
H83 H -0.1402 0.2165 0.4023 0.065 Uiso 1 1 calc R U . . .
C82 C -0.1498(5) 0.27004(19) 0.4428(3) 0.0678(16) Uani 1 1 d . . . . .
H82 H -0.2200 0.2739 0.4230 0.081 Uiso 1 1 calc R U . . .
C81 C -0.0972(5) 0.29808(18) 0.4829(3) 0.0727(18) Uani 1 1 d . . . . .
H81 H -0.1304 0.3216 0.4907 0.087 Uiso 1 1 calc R U . . .
C80 C 0.0042(5) 0.29262(16) 0.5123(3) 0.0721(17) Uani 1 1 d . . . . .
H80 H 0.0407 0.3122 0.5408 0.086 Uiso 1 1 calc R U . . .
C79 C 0.0535(4) 0.25833(14) 0.5004(2) 0.0530(12) Uani 1 1 d . . . . .
H79 H 0.1236 0.2545 0.5207 0.064 Uiso 1 1 calc R U . . .
C90 C -0.1309(3) 0.23108(11) 0.24552(17) 0.0329(9) Uani 1 1 d . . . . .
C91 C -0.1815(3) 0.25990(13) 0.20285(19) 0.0444(11) Uani 1 1 d . . . . .
H91 H -0.1451 0.2819 0.1933 0.053 Uiso 1 1 calc R U . . .
C92 C -0.2835(4) 0.25667(17) 0.1747(2) 0.0604(14) Uani 1 1 d . . . . .
H92 H -0.3171 0.2761 0.1450 0.073 Uiso 1 1 calc R U . . .
C93 C -0.3368(4) 0.22572(19) 0.1889(3) 0.0720(17) Uani 1 1 d . . . . .
H93 H -0.4077 0.2240 0.1696 0.086 Uiso 1 1 calc R U . . .
C94 C -0.2890(4) 0.19668(19) 0.2314(3) 0.0746(17) Uani 1 1 d . . . . .
H94 H -0.3267 0.1751 0.2410 0.089 Uiso 1 1 calc R U . . .
C95 C -0.1861(4) 0.19945(14) 0.2595(2) 0.0481(12) Uani 1 1 d . . . . .
H95 H -0.1528 0.1796 0.2886 0.058 Uiso 1 1 calc R U . . .
C96 C 0.0221(3) 0.28156(11) 0.32677(16) 0.0318(9) Uani 1 1 d . . . . .
C97 C -0.0553(4) 0.30619(12) 0.33122(18) 0.0407(10) Uani 1 1 d . . . . .
H97 H -0.1237 0.2987 0.3117 0.049 Uiso 1 1 calc R U . . .
C98 C -0.0337(4) 0.34188(14) 0.3641(2) 0.0554(13) Uani 1 1 d . . . . .
H98 H -0.0875 0.3588 0.3668 0.066 Uiso 1 1 calc R U . . .
C99 C 0.0633(5) 0.35303(14) 0.3927(2) 0.0597(14) Uani 1 1 d . . . . .
H99 H 0.0770 0.3778 0.4147 0.072 Uiso 1 1 calc R U . . .
C100 C 0.1422(4) 0.32850(14) 0.3896(2) 0.0540(13) Uani 1 1 d . . . . .
H100 H 0.2102 0.3363 0.4094 0.065 Uiso 1 1 calc R U . . .
C101 C 0.1215(4) 0.29241(12) 0.35763(18) 0.0416(10) Uani 1 1 d . . . . .
H101 H 0.1754 0.2750 0.3567 0.050 Uiso 1 1 calc R U . . .
C108 C -0.0265(3) 0.18678(12) 0.13491(16) 0.0320(9) Uani 1 1 d . . . . .
C109 C -0.0678(3) 0.14978(13) 0.1408(2) 0.0463(11) Uani 1 1 d . . . . .
H109 H -0.0320 0.1318 0.1723 0.056 Uiso 1 1 calc R U . . .
C110 C -0.1603(4) 0.13850(16) 0.1018(2) 0.0647(15) Uani 1 1 d . . . . .
H110 H -0.1879 0.1129 0.1066 0.078 Uiso 1 1 calc R U . . .
C111 C -0.2132(4) 0.16402(17) 0.0557(2) 0.0630(15) Uani 1 1 d . . . . .
H111 H -0.2773 0.1562 0.0288 0.076 Uiso 1 1 calc R U . . .
C112 C -0.1721(3) 0.20092(16) 0.0490(2) 0.0505(12) Uani 1 1 d . . . . .
H112 H -0.2075 0.2184 0.0167 0.061 Uiso 1 1 calc R U . . .
C113 C -0.0801(3) 0.21289(13) 0.08842(17) 0.0392(10) Uani 1 1 d . . . . .
H113 H -0.0534 0.2387 0.0840 0.047 Uiso 1 1 calc R U . . .
C102 C 0.1694(3) 0.22179(11) 0.14631(17) 0.0334(9) Uani 1 1 d . . . . .
C107 C 0.1578(3) 0.21011(13) 0.08629(19) 0.0411(10) Uani 1 1 d . . . . .
H107 H 0.1059 0.1915 0.0666 0.049 Uiso 1 1 calc R U . . .
C106 C 0.2202(4) 0.22512(15) 0.0551(2) 0.0522(12) Uani 1 1 d . . . . .
H106 H 0.2110 0.2170 0.0140 0.063 Uiso 1 1 calc R U . . .
C105 C 0.2967(4) 0.25209(15) 0.0831(2) 0.0577(13) Uani 1 1 d . . . . .
H105 H 0.3389 0.2629 0.0610 0.069 Uiso 1 1 calc R U . . .
C104 C 0.3112(4) 0.26312(14) 0.1431(2) 0.0520(12) Uani 1 1 d . . . . .
H104 H 0.3645 0.2811 0.1629 0.062 Uiso 1 1 calc R U . . .
C103 C 0.2487(4) 0.24824(13) 0.1745(2) 0.0459(11) Uani 1 1 d . . . . .
H103 H 0.2594 0.2560 0.2159 0.055 Uiso 1 1 calc R U . . .
C10 C -0.0643(3) 0.06126(11) 0.27993(17) 0.0322(9) Uani 1 1 d . . . . .
C15 C -0.1661(3) 0.06989(12) 0.2536(2) 0.0412(10) Uani 1 1 d . . . . .
H15 H -0.1858 0.0971 0.2432 0.049 Uiso 1 1 calc R U . . .
C14 C -0.2396(3) 0.04041(12) 0.2419(2) 0.0435(11) Uani 1 1 d . . . . .
H14 H -0.3086 0.0476 0.2241 0.052 Uiso 1 1 calc R U . . .
C13 C -0.2133(3) 0.00041(12) 0.25581(18) 0.0340(9) Uani 1 1 d . . . . .
C12 C -0.1117(3) -0.00886(12) 0.27966(18) 0.0361(10) Uani 1 1 d . . . . .
H12 H -0.0917 -0.0363 0.2877 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0389(3) 0.02080(11) 0.29193(18) 0.0333(9) Uani 1 1 d . . . . .
H11 H 0.0303 0.0135 0.3090 0.040 Uiso 1 1 calc R U . . .
C16 C -0.5312(3) -0.07260(12) 0.23938(19) 0.0398(10) Uani 1 1 d . . . . .
C21 C -0.6058(4) -0.04329(15) 0.2240(3) 0.0681(16) Uani 1 1 d . . . . .
H21 H -0.5893 -0.0162 0.2169 0.082 Uiso 1 1 calc R U . . .
C20 C -0.7037(4) -0.05357(15) 0.2190(3) 0.0730(17) Uani 1 1 d . . . . .
H20 H -0.7540 -0.0331 0.2081 0.088 Uiso 1 1 calc R U . . .
C19 C -0.7330(4) -0.09206(14) 0.2291(2) 0.0501(12) Uani 1 1 d . . . . .
C18 C -0.6572(4) -0.12071(14) 0.2431(2) 0.0498(12) Uani 1 1 d . . . . .
H18 H -0.6736 -0.1479 0.2496 0.060 Uiso 1 1 calc R U . . .
C17 C -0.5578(4) -0.11107(13) 0.2481(2) 0.0464(11) Uani 1 1 d . . . . .
H17 H -0.5077 -0.1316 0.2576 0.056 Uiso 1 1 calc R U . . .
C22 C -0.8439(4) -0.10180(15) 0.2211(3) 0.0654(15) Uani 1 1 d . . . . .
C25 C -0.8873(5) -0.0722(2) 0.2573(4) 0.133(4) Uani 1 1 d . . . . .
H25D H -0.8776 -0.0445 0.2450 0.200 Uiso 1 1 calc R U . . .
H25C H -0.9598 -0.0775 0.2492 0.200 Uiso 1 1 calc R U . . .
H25B H -0.8526 -0.0755 0.3012 0.200 Uiso 1 1 calc R U . . .
C24 C -0.9042(5) -0.0970(2) 0.1522(3) 0.105(3) Uani 1 1 d . . . . .
H24C H -0.8958 -0.0695 0.1388 0.157 Uiso 1 1 calc R U . . .
H24B H -0.8787 -0.1163 0.1279 0.157 Uiso 1 1 calc R U . . .
H24D H -0.9761 -0.1022 0.1463 0.157 Uiso 1 1 calc R U . . .
C23 C -0.8587(4) -0.14470(18) 0.2401(3) 0.0788(18) Uani 1 1 d . . . . .
H23B H -0.8306 -0.1637 0.2166 0.118 Uiso 1 1 calc R U . . .
H23C H -0.8239 -0.1481 0.2839 0.118 Uiso 1 1 calc R U . . .
H23D H -0.9311 -0.1500 0.2319 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3926(3) 0.24097(11) 0.35632(18) 0.0333(9) Uani 1 1 d . . . . .
C27 C 0.4110(3) 0.27032(11) 0.40221(18) 0.0362(10) Uani 1 1 d . . . . .
H27 H 0.3690 0.2713 0.4282 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4888(3) 0.29790(12) 0.41078(18) 0.0357(9) Uani 1 1 d . . . . .
H28 H 0.5012 0.3173 0.4429 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5488(3) 0.29699(11) 0.37186(18) 0.0331(9) Uani 1 1 d . . . . .
C30 C 0.5324(3) 0.26772(12) 0.32706(19) 0.0399(10) Uani 1 1 d . . . . .
H30 H 0.5746 0.2667 0.3012 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4556(3) 0.24008(12) 0.31938(19) 0.0380(10) Uani 1 1 d . . . . .
H31 H 0.4455 0.2201 0.2883 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7458(3) 0.42150(12) 0.42765(19) 0.0394(10) Uani 1 1 d . . . . .
C37 C 0.7913(4) 0.42228(14) 0.4894(2) 0.0609(15) Uani 1 1 d . . . . .
H37 H 0.7995 0.3982 0.5131 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8259(4) 0.45952(15) 0.5171(2) 0.0649(15) Uani 1 1 d . . . . .
H36 H 0.8553 0.4602 0.5603 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8194(3) 0.49530(13) 0.4849(2) 0.0505(12) Uani 1 1 d . . . . .
C34 C 0.7733(4) 0.49282(14) 0.4230(2) 0.0616(15) Uani 1 1 d . . . . .
H34 H 0.7666 0.5166 0.3988 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7366(4) 0.45703(14) 0.3949(2) 0.0555(14) Uani 1 1 d . . . . .
H33 H 0.7042 0.4567 0.3519 0.067 Uiso 1 1 calc R U . . .
C38 C 0.8577(4) 0.53535(14) 0.5168(2) 0.0578(13) Uani 1 1 d . . . . .
C41 C 0.8900(5) 0.56453(16) 0.4738(3) 0.0759(17) Uani 1 1 d . . . . .
H41C H 0.9451 0.5524 0.4613 0.114 Uiso 1 1 calc R U . . .
H41B H 0.8323 0.5698 0.4375 0.114 Uiso 1 1 calc R U . . .
H41D H 0.9132 0.5900 0.4953 0.114 Uiso 1 1 calc R U . . .
C40 C 0.9482(4) 0.52882(15) 0.5734(2) 0.0705(17) Uani 1 1 d . . . . .
H40D H 1.0038 0.5167 0.5613 0.106 Uiso 1 1 calc R U . . .
H40C H 0.9701 0.5548 0.5935 0.106 Uiso 1 1 calc R U . . .
H40B H 0.9290 0.5107 0.6019 0.106 Uiso 1 1 calc R U . . .
C39 C 0.7732(4) 0.55394(18) 0.5361(3) 0.0820(19) Uani 1 1 d . . . . .
H39D H 0.7145 0.5583 0.4999 0.123 Uiso 1 1 calc R U . . .
H39B H 0.7544 0.5358 0.5646 0.123 Uiso 1 1 calc R U . . .
H39C H 0.7956 0.5799 0.5562 0.123 Uiso 1 1 calc R U . . .
B1 B 0.1876(5) 0.14030(16) 0.7297(3) 0.0477(13) Uani 1 1 d . . . . .
F1 F 0.1130(3) 0.14850(10) 0.67705(15) 0.0836(10) Uani 1 1 d . . . . .
F2 F 0.1622(2) 0.10560(8) 0.75755(13) 0.0673(8) Uani 1 1 d . . . . .
F3 F 0.2769(2) 0.13280(9) 0.71756(13) 0.0666(8) Uani 1 1 d . . . . .
F4 F 0.1991(2) 0.17164(7) 0.77067(13) 0.0587(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C6 2.147(4) . ?
Cu1 C4 2.157(4) . ?
Cu1 P6 2.2654(11) . ?
Cu1 P1 2.2718(12) . ?
Cu1 Cu2 2.5807(9) . ?
Cu1 Cu3 2.6265(9) . ?
Cu2 C6 2.065(4) . ?
Cu2 P3 2.2620(12) . ?
Cu2 P2 2.2741(12) . ?
Cu2 C4 2.321(4) . ?
Cu2 Cu3 2.5881(8) . ?
Cu3 C4 2.068(4) . ?
Cu3 P5 2.2662(11) . ?
Cu3 P4 2.2979(12) . ?
Cu3 C6 2.382(5) . ?
P1 C48 1.809(4) . ?
P1 C42 1.834(4) . ?
P1 C1 1.841(4) . ?
P2 C60 1.813(4) . ?
P2 C1 1.828(4) . ?
P2 C54 1.830(4) . ?
P3 C72 1.803(4) . ?
P3 C66 1.821(4) . ?
P3 C2 1.836(4) . ?
P4 C84 1.818(5) . ?
P4 C78 1.824(4) . ?
P4 C2 1.833(4) . ?
P5 C90 1.813(4) . ?
P5 C96 1.822(4) . ?
P5 C3 1.823(4) . ?
P6 C108 1.815(4) . ?
P6 C102 1.821(4) . ?
P6 C3 1.831(4) . ?
N1 C8 1.364(5) . ?
N1 C13 1.409(5) . ?
N2 C8 1.374(5) . ?
N2 C16 1.424(5) . ?
N3 C9 1.370(5) . ?
N3 C29 1.408(5) . ?
N4 C9 1.361(5) . ?
N4 C32 1.411(5) . ?
O1 C8 1.222(5) . ?
O2 C9 1.215(5) . ?
C4 C5 1.209(5) . ?
C5 C10 1.435(5) . ?
C6 C7 1.213(5) . ?
C7 C26 1.450(5) . ?
C42 C47 1.372(6) . ?
C42 C43 1.374(6) . ?
C43 C44 1.397(7) . ?
C44 C45 1.371(8) . ?
C45 C46 1.367(8) . ?
C46 C47 1.378(6) . ?
C48 C53 1.380(6) . ?
C48 C49 1.388(6) . ?
C49 C50 1.383(6) . ?
C50 C51 1.362(7) . ?
C51 C52 1.361(7) . ?
C52 C53 1.369(7) . ?
C54 C55 1.366(6) . ?
C54 C59 1.395(6) . ?
C59 C58 1.393(6) . ?
C58 C57 1.361(8) . ?
C57 C56 1.358(8) . ?
C56 C55 1.400(7) . ?
C60 C61 1.358(6) . ?
C60 C65 1.383(6) . ?
C61 C62 1.383(7) . ?
C62 C63 1.359(8) . ?
C63 C64 1.364(8) . ?
C64 C65 1.374(7) . ?
C72 C77 1.380(6) . ?
C72 C73 1.397(6) . ?
C73 C74 1.375(7) . ?
C74 C75 1.365(7) . ?
C75 C76 1.369(7) . ?
C76 C77 1.374(6) . ?
C66 C71 1.384(6) . ?
C66 C67 1.385(6) . ?
C67 C68 1.409(7) . ?
C68 C69 1.372(9) . ?
C69 C70 1.346(8) . ?
C70 C71 1.392(7) . ?
C84 C89 1.375(7) . ?
C84 C85 1.386(7) . ?
C85 C86 1.389(8) . ?
C86 C87 1.368(10) . ?
C87 C88 1.367(10) . ?
C88 C89 1.395(7) . ?
C78 C83 1.384(6) . ?
C78 C79 1.383(6) . ?
C83 C82 1.377(7) . ?
C82 C81 1.352(8) . ?
C81 C80 1.374(8) . ?
C80 C79 1.393(7) . ?
C90 C95 1.390(6) . ?
C90 C91 1.393(5) . ?
C91 C92 1.369(6) . ?
C92 C93 1.359(8) . ?
C93 C94 1.385(8) . ?
C94 C95 1.379(7) . ?
C96 C97 1.375(6) . ?
C96 C101 1.392(6) . ?
C97 C98 1.384(6) . ?
C98 C99 1.356(7) . ?
C99 C100 1.381(7) . ?
C100 C101 1.385(6) . ?
C108 C109 1.376(6) . ?
C108 C113 1.398(5) . ?
C109 C110 1.374(6) . ?
C110 C111 1.377(7) . ?
C111 C112 1.375(7) . ?
C112 C113 1.379(6) . ?
C102 C107 1.389(5) . ?
C102 C103 1.400(6) . ?
C107 C106 1.371(6) . ?
C106 C105 1.386(7) . ?
C105 C104 1.377(6) . ?
C104 C103 1.372(6) . ?
C10 C15 1.386(6) . ?
C10 C11 1.391(5) . ?
C15 C14 1.377(6) . ?
C14 C13 1.384(6) . ?
C13 C12 1.383(6) . ?
C12 C11 1.375(5) . ?
C16 C17 1.357(6) . ?
C16 C21 1.384(6) . ?
C21 C20 1.371(7) . ?
C20 C19 1.377(7) . ?
C19 C18 1.380(7) . ?
C19 C22 1.526(7) . ?
C18 C17 1.385(6) . ?
C22 C23 1.516(7) . ?
C22 C25 1.521(8) . ?
C22 C24 1.555(9) . ?
C26 C31 1.388(6) . ?
C26 C27 1.396(5) . ?
C27 C28 1.381(5) . ?
C28 C29 1.391(6) . ?
C29 C30 1.379(5) . ?
C30 C31 1.374(6) . ?
C32 C37 1.363(6) . ?
C32 C33 1.379(6) . ?
C37 C36 1.402(6) . ?
C36 C35 1.383(6) . ?
C35 C34 1.370(6) . ?
C35 C38 1.529(6) . ?
C34 C33 1.370(6) . ?
C38 C39 1.502(7) . ?
C38 C40 1.522(7) . ?
C38 C41 1.538(7) . ?
B1 F1 1.357(6) . ?
B1 F3 1.371(6) . ?
B1 F4 1.374(6) . ?
B1 F2 1.408(6) . ?

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
C6 Cu1 C4 95.94(16) . . ?
C6 Cu1 P6 104.13(11) . . ?
C4 Cu1 P6 119.55(11) . . ?
C6 Cu1 P1 122.78(12) . . ?
C4 Cu1 P1 101.65(11) . . ?
P6 Cu1 P1 112.74(4) . . ?
C6 Cu1 Cu2 50.79(11) . . ?
C4 Cu1 Cu2 57.84(11) . . ?
P6 Cu1 Cu2 150.18(3) . . ?
P1 Cu1 Cu2 96.13(3) . . ?
C6 Cu1 Cu3 58.84(12) . . ?
C4 Cu1 Cu3 50.05(11) . . ?
P6 Cu1 Cu3 95.03(3) . . ?
P1 Cu1 Cu3 148.85(3) . . ?
Cu2 Cu1 Cu3 59.60(2) . . ?
C6 Cu2 P3 108.05(11) . . ?
C6 Cu2 P2 117.87(13) . . ?
P3 Cu2 P2 112.08(4) . . ?
C6 Cu2 C4 93.40(15) . . ?
P3 Cu2 C4 119.38(11) . . ?
P2 Cu2 C4 105.28(10) . . ?
C6 Cu2 Cu1 53.66(11) . . ?
P3 Cu2 Cu1 153.49(4) . . ?
P2 Cu2 Cu1 94.28(4) . . ?
C4 Cu2 Cu1 51.89(10) . . ?
C6 Cu2 Cu3 60.34(13) . . ?
P3 Cu2 Cu3 93.84(4) . . ?
P2 Cu2 Cu3 151.73(4) . . ?
C4 Cu2 Cu3 49.45(10) . . ?
Cu1 Cu2 Cu3 61.08(3) . . ?
C4 Cu3 P5 123.10(11) . . ?
C4 Cu3 P4 115.46(11) . . ?
P5 Cu3 P4 109.00(4) . . ?
C4 Cu3 C6 91.59(15) . . ?
P5 Cu3 C6 100.71(10) . . ?
P4 Cu3 C6 114.60(10) . . ?
C4 Cu3 Cu2 58.54(11) . . ?
P5 Cu3 Cu2 147.90(4) . . ?
P4 Cu3 Cu2 95.45(4) . . ?
C6 Cu3 Cu2 48.89(9) . . ?
C4 Cu3 Cu1 53.11(11) . . ?
P5 Cu3 Cu1 94.81(3) . . ?
P4 Cu3 Cu1 154.77(4) . . ?
C6 Cu3 Cu1 50.47(10) . . ?
Cu2 Cu3 Cu1 59.32(2) . . ?
C48 P1 C42 102.03(19) . . ?
C48 P1 C1 105.18(18) . . ?
C42 P1 C1 102.46(18) . . ?
C48 P1 Cu1 118.79(13) . . ?
C42 P1 Cu1 115.22(14) . . ?
C1 P1 Cu1 111.39(13) . . ?
C60 P2 C1 104.26(19) . . ?
C60 P2 C54 103.66(19) . . ?
C1 P2 C54 102.96(18) . . ?
C60 P2 Cu2 115.19(14) . . ?
C1 P2 Cu2 110.90(13) . . ?
C54 P2 Cu2 118.30(14) . . ?
C72 P3 C66 106.7(2) . . ?
C72 P3 C2 104.16(19) . . ?
C66 P3 C2 101.17(18) . . ?
C72 P3 Cu2 116.54(14) . . ?
C66 P3 Cu2 113.43(14) . . ?
C2 P3 Cu2 113.37(13) . . ?
C84 P4 C78 100.0(2) . . ?
C84 P4 C2 103.60(19) . . ?
C78 P4 C2 104.80(19) . . ?
C84 P4 Cu3 119.56(17) . . ?
C78 P4 Cu3 119.59(13) . . ?
C2 P4 Cu3 107.40(14) . . ?
C90 P5 C96 105.39(18) . . ?
C90 P5 C3 104.76(18) . . ?
C96 P5 C3 99.14(17) . . ?
C90 P5 Cu3 117.75(14) . . ?
C96 P5 Cu3 115.36(13) . . ?
C3 P5 Cu3 112.34(13) . . ?
C108 P6 C102 105.29(18) . . ?
C108 P6 C3 103.69(18) . . ?
C102 P6 C3 100.60(18) . . ?
C108 P6 Cu1 115.32(13) . . ?
C102 P6 Cu1 119.04(13) . . ?
C3 P6 Cu1 110.90(12) . . ?
C8 N1 C13 126.5(3) . . ?
C8 N2 C16 126.7(4) . . ?
C9 N3 C29 127.3(4) . . ?
C9 N4 C32 125.0(4) . . ?
P2 C1 P1 109.90(19) . . ?
P4 C2 P3 108.7(2) . . ?
P5 C3 P6 111.4(2) . . ?
C5 C4 Cu3 141.2(3) . . ?
C5 C4 Cu1 134.5(3) . . ?
Cu3 C4 Cu1 76.84(13) . . ?
C5 C4 Cu2 133.0(3) . . ?
Cu3 C4 Cu2 72.01(12) . . ?
Cu1 C4 Cu2 70.27(12) . . ?
C4 C5 C10 174.6(4) . . ?
O1 C8 N1 123.4(4) . . ?
O1 C8 N2 124.0(4) . . ?
N1 C8 N2 112.6(4) . . ?
C7 C6 Cu2 139.5(3) . . ?
C7 C6 Cu1 132.3(3) . . ?
Cu2 C6 Cu1 75.55(13) . . ?
C7 C6 Cu3 139.2(3) . . ?
Cu2 C6 Cu3 70.77(13) . . ?
Cu1 C6 Cu3 70.68(13) . . ?
C6 C7 C26 175.8(4) . . ?
O2 C9 N4 123.9(4) . . ?
O2 C9 N3 123.7(4) . . ?
N4 C9 N3 112.4(4) . . ?
C47 C42 C43 118.6(4) . . ?
C47 C42 P1 120.4(3) . . ?
C43 C42 P1 120.7(3) . . ?
C42 C43 C44 120.6(5) . . ?
C45 C44 C43 119.7(5) . . ?
C44 C45 C46 119.8(5) . . ?
C45 C46 C47 120.2(5) . . ?
C42 C47 C46 121.1(5) . . ?
C53 C48 C49 116.9(4) . . ?
C53 C48 P1 118.7(3) . . ?
C49 C48 P1 124.3(3) . . ?
C50 C49 C48 121.6(4) . . ?
C51 C50 C49 119.9(5) . . ?
C50 C51 C52 119.0(5) . . ?
C51 C52 C53 121.6(5) . . ?
C52 C53 C48 120.9(5) . . ?
C55 C54 C59 118.6(4) . . ?
C55 C54 P2 125.0(3) . . ?
C59 C54 P2 116.2(3) . . ?
C54 C59 C58 120.1(5) . . ?
C57 C58 C59 120.1(5) . . ?
C56 C57 C58 120.4(5) . . ?
C57 C56 C55 120.0(5) . . ?
C54 C55 C56 120.7(5) . . ?
C61 C60 C65 118.3(4) . . ?
C61 C60 P2 123.1(3) . . ?
C65 C60 P2 118.6(3) . . ?
C60 C61 C62 121.3(5) . . ?
C63 C62 C61 119.2(5) . . ?
C62 C63 C64 120.9(5) . . ?
C63 C64 C65 119.2(6) . . ?
C64 C65 C60 121.1(5) . . ?
C77 C72 C73 118.1(4) . . ?
C77 C72 P3 119.0(3) . . ?
C73 C72 P3 122.9(3) . . ?
C74 C73 C72 119.9(5) . . ?
C75 C74 C73 120.8(5) . . ?
C74 C75 C76 120.2(5) . . ?
C75 C76 C77 119.5(5) . . ?
C76 C77 C72 121.6(4) . . ?
C71 C66 C67 118.5(4) . . ?
C71 C66 P3 116.8(3) . . ?
C67 C66 P3 124.5(4) . . ?
C66 C67 C68 119.2(5) . . ?
C69 C68 C67 120.8(6) . . ?
C70 C69 C68 119.9(5) . . ?
C69 C70 C71 120.3(6) . . ?
C66 C71 C70 121.3(5) . . ?
C89 C84 C85 120.4(5) . . ?
C89 C84 P4 118.8(4) . . ?
C85 C84 P4 120.8(4) . . ?
C84 C85 C86 118.9(6) . . ?
C87 C86 C85 120.7(6) . . ?
C88 C87 C86 120.4(6) . . ?
C87 C88 C89 119.9(7) . . ?
C84 C89 C88 119.7(6) . . ?
C83 C78 C79 119.0(4) . . ?
C83 C78 P4 116.9(4) . . ?
C79 C78 P4 124.1(4) . . ?
C82 C83 C78 120.4(5) . . ?
C81 C82 C83 120.6(6) . . ?
C82 C81 C80 120.3(5) . . ?
C81 C80 C79 120.0(6) . . ?
C78 C79 C80 119.7(5) . . ?
C95 C90 C91 118.7(4) . . ?
C95 C90 P5 118.0(3) . . ?
C91 C90 P5 123.2(3) . . ?
C92 C91 C90 120.4(5) . . ?
C93 C92 C91 120.3(5) . . ?
C92 C93 C94 120.8(5) . . ?
C95 C94 C93 119.3(5) . . ?
C94 C95 C90 120.4(5) . . ?
C97 C96 C101 118.9(4) . . ?
C97 C96 P5 124.2(3) . . ?
C101 C96 P5 116.8(3) . . ?
C96 C97 C98 120.0(4) . . ?
C99 C98 C97 121.0(5) . . ?
C98 C99 C100 120.1(4) . . ?
C99 C100 C101 119.5(5) . . ?
C100 C101 C96 120.4(4) . . ?
C109 C108 C113 118.9(4) . . ?
C109 C108 P6 118.0(3) . . ?
C113 C108 P6 123.0(3) . . ?
C110 C109 C108 120.8(4) . . ?
C109 C110 C111 120.5(5) . . ?
C110 C111 C112 119.2(4) . . ?
C113 C112 C111 120.9(4) . . ?
C112 C113 C108 119.7(4) . . ?
C107 C102 C103 118.0(4) . . ?
C107 C102 P6 122.1(3) . . ?
C103 C102 P6 119.7(3) . . ?
C106 C107 C102 120.7(4) . . ?
C107 C106 C105 120.6(4) . . ?
C104 C105 C106 119.5(4) . . ?
C103 C104 C105 120.2(4) . . ?
C104 C103 C102 121.0(4) . . ?
C15 C10 C11 116.7(4) . . ?
C15 C10 C5 121.1(4) . . ?
C11 C10 C5 122.2(4) . . ?
C14 C15 C10 122.3(4) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 N1 124.3(4) . . ?
C12 C13 N1 117.7(4) . . ?
C11 C12 C13 121.3(4) . . ?
C12 C11 C10 121.4(4) . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 N2 117.4(4) . . ?
C21 C16 N2 123.9(4) . . ?
C20 C21 C16 119.5(5) . . ?
C21 C20 C19 123.4(5) . . ?
C20 C19 C18 115.6(4) . . ?
C20 C19 C22 120.9(5) . . ?
C18 C19 C22 123.5(4) . . ?
C19 C18 C17 122.0(4) . . ?
C16 C17 C18 120.8(4) . . ?
C23 C22 C25 109.7(6) . . ?
C23 C22 C19 112.5(5) . . ?
C25 C22 C19 110.5(4) . . ?
C23 C22 C24 107.9(4) . . ?
C25 C22 C24 107.9(6) . . ?
C19 C22 C24 108.2(5) . . ?
C31 C26 C27 117.9(4) . . ?
C31 C26 C7 121.0(4) . . ?
C27 C26 C7 121.1(4) . . ?
C28 C27 C26 121.6(4) . . ?
C27 C28 C29 119.2(4) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 N3 117.0(4) . . ?
C28 C29 N3 123.2(4) . . ?
C31 C30 C29 120.7(4) . . ?
C30 C31 C26 120.9(4) . . ?
C37 C32 C33 119.0(4) . . ?
C37 C32 N4 122.4(4) . . ?
C33 C32 N4 118.6(4) . . ?
C32 C37 C36 118.2(4) . . ?
C35 C36 C37 123.6(5) . . ?
C34 C35 C36 115.7(4) . . ?
C34 C35 C38 122.1(4) . . ?
C36 C35 C38 122.1(4) . . ?
C33 C34 C35 121.8(4) . . ?
C34 C33 C32 121.5(4) . . ?
C39 C38 C40 108.9(5) . . ?
C39 C38 C35 107.8(4) . . ?
C40 C38 C35 111.2(4) . . ?
C39 C38 C41 109.5(5) . . ?
C40 C38 C41 108.0(5) . . ?
C35 C38 C41 111.4(4) . . ?
F1 B1 F3 110.3(4) . . ?
F1 B1 F4 110.8(4) . . ?
F3 B1 F4 110.4(4) . . ?
F1 B1 F2 109.7(4) . . ?
F3 B1 F2 108.0(4) . . ?
F4 B1 F2 107.5(4) . . ?

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
N1 H1A F2 0.88 2.14 2.988(4) 162.9 3_556
N2 H2A F3 0.88 2.15 3.005(5) 164.8 3_556
N3 H3A F4 0.88 1.98 2.848(4) 171.0 4_665
N4 H4A F2 0.88 2.28 3.044(5) 145.8 4_665
N1 H1A F2 0.88 2.14 2.988(4) 162.9 3_556
N2 H2A F3 0.88 2.15 3.005(5) 164.8 3_556
N3 H3A F4 0.88 1.98 2.848(4) 171.0 4_665
N4 H4A F2 0.88 2.28 3.044(5) 145.8 4_665
C73 H73 F3 0.95 2.63 3.356(6) 133.3 .
C97 H97 F4 0.95 2.55 3.345(6) 141.9 4_565
C14 H14 O1 0.95 2.29 2.856(5) 117.8 .
C12 H12 F2 0.95 2.58 3.333(5) 135.9 3_556
C21 H21 O1 0.95 2.23 2.848(6) 121.5 .
C28 H28 O2 0.95 2.30 2.889(5) 119.9 .

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_65
_database_code_depnum_ccdc_archive 'CCDC 949139'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C113 H104 Cu3 N4 O2 P6?? F'
_chemical_formula_sum            'C113 H104 Cu3 F N4 O2 P6'
_chemical_formula_weight         1945.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.710(3)
_cell_length_b                   21.288(4)
_cell_length_c                   19.399(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.49(3)
_cell_angle_gamma                90
_cell_volume                     5691(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7713
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.98

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35347
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11308
_reflns_number_gt                8781
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1357P)²+2.2160P] 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         11308
_refine_ls_number_parameters     718
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.75288(3) 0.30991(2) 1.43272(2) 0.02551(16) Uani 1 1 d . . . . .
Cu2 Cu 0.87146(4) 0.2500 1.37781(3) 0.02600(18) Uani 1 2 d S T P . .
P1 P 0.82958(6) 0.40426(4) 1.44581(5) 0.0271(2) Uani 1 1 d . . . . .
P2 P 0.94443(7) 0.34081(4) 1.36490(6) 0.0321(2) Uani 1 1 d . . . . .
P3 P 0.60669(6) 0.32054(4) 1.44723(5) 0.0258(2) Uani 1 1 d . . . . .
O1 O 1.4215(3) 0.2500 1.7401(3) 0.0663(14) Uani 1 2 d S TU P . .
O2 O 0.3260(6) 0.4269(4) 1.0380(5) 0.081(3) Uani 0.5 1 d . . P . .
N1 N 1.2973(4) 0.2500 1.7854(3) 0.0482(12) Uani 1 2 d S TU P . .
H1 H 1.2860 0.2500 1.8270 0.058 Uiso 1 2 calc R U P . .
N2 N 1.4513(4) 0.2500 1.8634(3) 0.0657(15) Uani 1 2 d S TU P . .
H2 H 1.4207 0.2500 1.8952 0.079 Uiso 1 2 calc R U P . .
N3 N 0.3669(6) 0.3294(4) 1.0104(4) 0.055(2) Uani 0.5 1 d . . P . .
H3 H 0.3565 0.3028 0.9737 0.067 Uiso 0.5 1 calc R U P . .
N4 N 0.2235(6) 0.3717(4) 0.9382(4) 0.057(2) Uani 0.5 1 d . . P . .
H4 H 0.2275 0.3446 0.9051 0.068 Uiso 0.5 1 calc R U P . .
C1 C 0.9511(3) 0.39493(17) 1.4396(2) 0.0314(8) Uani 1 1 d . . . . .
H1A H 0.9755 0.4362 1.4304 0.038 Uiso 1 1 calc R U . . .
H1B H 0.9967 0.3783 1.4867 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5331(3) 0.2500 1.4127(3) 0.0284(11) Uani 1 2 d S T P . .
H2A H 0.4765 0.2500 1.4291 0.034 Uiso 1 2 calc R U P . .
H2B H 0.5087 0.2500 1.3582 0.034 Uiso 1 2 calc R U P . .
C3 C 0.8640(4) 0.2500 1.4979(3) 0.0278(11) Uani 1 2 d S T P . .
C4 C 0.9458(4) 0.2500 1.5423(3) 0.0295(11) Uani 1 2 d S T P . .
C5 C 1.3929(5) 0.2500 1.7916(4) 0.0538(13) Uani 1 2 d S TU P . .
C6 C 0.7199(4) 0.2500 1.3347(3) 0.0327(11) Uani 1 2 d DS TU P . .
C7 C 0.6573(4) 0.2500 1.2775(3) 0.0499(14) Uani 1 2 d DS TU P A .
C8 C 0.3070(7) 0.3820(5) 0.9978(6) 0.055(3) Uani 0.5 1 d . . P . .
C9 C 1.0381(4) 0.2500 1.6021(3) 0.0319(12) Uani 1 2 d S T P . .
C10 C 1.1260(4) 0.2500 1.5915(3) 0.0307(11) Uani 1 2 d S T P . .
H10 H 1.1264 0.2500 1.5427 0.037 Uiso 1 2 calc R U P . .
C11 C 1.2142(4) 0.2500 1.6500(3) 0.0343(12) Uani 1 2 d S T P . .
H11 H 1.2735 0.2500 1.6408 0.041 Uiso 1 2 calc R U P . .
C12 C 1.2149(4) 0.2500 1.7210(3) 0.0341(12) Uani 1 2 d S T P . .
C13 C 1.1264(4) 0.2500 1.7326(3) 0.0457(15) Uani 1 2 d S T P . .
H13 H 1.1265 0.2500 1.7816 0.055 Uiso 1 2 calc R U P . .
C14 C 1.0389(4) 0.2500 1.6748(3) 0.0400(13) Uani 1 2 d S T P . .
H14 H 0.9796 0.2500 1.6840 0.048 Uiso 1 2 calc R U P . .
C15 C 1.5537(5) 0.2500 1.8951(4) 0.0717(17) Uani 1 2 d S TU P . .
C16 C 1.6140(5) 0.2500 1.8561(5) 0.0698(17) Uani 1 2 d S TU P . .
H16 H 1.5887 0.2500 1.8039 0.084 Uiso 1 2 calc R U P . .
C17 C 1.7130(5) 0.2500 1.8938(5) 0.0767(18) Uani 1 2 d S TU P . .
H17 H 1.7548 0.2362 1.8690 0.092 Uiso 0.5 1 calc R U P . .
C18 C 1.7536(7) 0.2695(6) 1.9667(6) 0.074(2) Uani 0.5 1 d . U P . .
C19 C 1.6909(7) 0.2722(6) 2.0062(6) 0.074(2) Uani 0.5 1 d . U P . .
H19 H 1.7163 0.2761 2.0583 0.088 Uiso 0.5 1 calc R U P . .
C20 C 1.5930(7) 0.2693(6) 1.9703(5) 0.073(2) Uani 0.5 1 d . U P . .
H20 H 1.5505 0.2803 1.9956 0.087 Uiso 0.5 1 calc R U P . .
C21 C 1.8704(12) 0.2757(8) 2.0141(11) 0.117(3) Uani 0.5 1 d . U P . .
C22 C 1.9218(10) 0.2500 1.9638(9) 0.135(4) Uani 1 2 d S TU P . .
H22A H 1.8997 0.2070 1.9491 0.203 Uiso 0.5 1 calc R U P . .
H22B H 1.9065 0.2766 1.9200 0.203 Uiso 0.5 1 calc R U P . .
H22C H 1.9921 0.2500 1.9902 0.203 Uiso 1 2 calc R U P . .
C23 C 1.8923(11) 0.2500 2.0901(8) 0.137(4) Uani 1 2 d S TU P . .
H23A H 1.8498 0.2701 2.1129 0.206 Uiso 0.5 1 calc R U P . .
H23B H 1.9602 0.2586 2.1198 0.206 Uiso 0.5 1 calc R U P . .
H23C H 1.8811 0.2045 2.0874 0.206 Uiso 0.5 1 calc R U P . .
C24 C 1.8935(12) 0.3366(10) 2.0403(11) 0.122(4) Uani 0.5 1 d . U P . .
H24A H 1.8505 0.3496 2.0665 0.183 Uiso 0.5 1 calc R U P . .
H24B H 1.8853 0.3651 1.9989 0.183 Uiso 0.5 1 calc R U P . .
H24C H 1.9610 0.3380 2.0740 0.183 Uiso 0.5 1 calc R U P . .
C25 C 0.5853(3) 0.2812(2) 1.2078(2) 0.0374(18) Uani 0.5 1 d G . P . .
C26 C 0.5695(4) 0.3442(2) 1.1883(3) 0.047(2) Uani 0.5 1 d G . P A 2
H26 H 0.6077 0.3757 1.2201 0.056 Uiso 0.5 1 calc R U P A 2
C27 C 0.4979(4) 0.3610(2) 1.1224(3) 0.053(2) Uani 0.5 1 d G . P A 2
H27 H 0.4871 0.4041 1.1091 0.063 Uiso 0.5 1 calc R U P A 2
C28 C 0.4420(3) 0.3149(3) 1.0759(2) 0.046(2) Uani 0.5 1 d G . P A .
C29 C 0.4578(3) 0.2504(2) 1.0954(2) 0.0470(15) Uani 1 2 d G T P A 1
H29 H 0.4201 0.2186 1.0638 0.056 Uiso 0.5 1 calc R U P A 1
C30 C 0.5294(4) 0.23509(19) 1.1613(3) 0.042(3) Uani 0.5 1 d G . P A 1
H30 H 0.5407 0.1922 1.1752 0.051 Uiso 0.5 1 calc R U P A 1
C31 C 0.1320(7) 0.4003(6) 0.9246(5) 0.059(3) Uani 0.5 1 d . . P . .
C32 C 0.1247(6) 0.4609(5) 0.9562(5) 0.048(2) Uani 0.5 1 d . . P . .
H32 H 0.1815 0.4839 0.9826 0.058 Uiso 0.5 1 calc R U P . .
C33 C 0.0349(7) 0.4845(5) 0.9473(5) 0.054(2) Uani 0.5 1 d . . P . .
H33 H 0.0298 0.5235 0.9693 0.065 Uiso 0.5 1 calc R U P . .
C34 C -0.0513(7) 0.4514(5) 0.9056(5) 0.048(2) Uani 0.5 1 d . . P . .
C35 C -0.0401(7) 0.3944(4) 0.8749(5) 0.049(2) Uani 0.5 1 d . . P . .
H35 H -0.0959 0.3710 0.8472 0.059 Uiso 0.5 1 calc R U P . .
C36 C 0.0539(7) 0.3707(4) 0.8846(5) 0.048(2) Uani 0.5 1 d . . P . .
H36 H 0.0599 0.3325 0.8612 0.058 Uiso 0.5 1 calc R U P . .
C37 C -0.1497(8) 0.4782(5) 0.9007(6) 0.058(2) Uani 0.5 1 d . U P . .
C38 C -0.2337(7) 0.4357(4) 0.8555(5) 0.055(2) Uani 0.5 1 d . U P . .
H38A H -0.2623 0.4523 0.8054 0.083 Uiso 0.5 1 calc R U P . .
H38B H -0.2833 0.4346 0.8786 0.083 Uiso 0.5 1 calc R U P . .
H38C H -0.2093 0.3932 0.8537 0.083 Uiso 0.5 1 calc R U P . .
C39 C -0.1573(8) 0.5472(5) 0.8677(7) 0.065(2) Uani 0.5 1 d . U P . .
H39A H -0.1771 0.5764 0.8988 0.098 Uiso 0.5 1 calc R U P . .
H39B H -0.2055 0.5477 0.8177 0.098 Uiso 0.5 1 calc R U P . .
H39C H -0.0940 0.5599 0.8662 0.098 Uiso 0.5 1 calc R U P . .
C40 C -0.1538(9) 0.4818(6) 0.9811(6) 0.069(2) Uani 0.5 1 d . U P . .
H40A H -0.1307 0.4421 1.0068 0.104 Uiso 0.5 1 calc R U P . .
H40B H -0.2208 0.4893 0.9781 0.104 Uiso 0.5 1 calc R U P . .
H40C H -0.1124 0.5162 1.0082 0.104 Uiso 0.5 1 calc R U P . .
C41 C 0.8553(3) 0.43340(17) 1.5395(2) 0.0314(8) Uani 1 1 d . . . . .
C42 C 0.9243(3) 0.4032(2) 1.5989(2) 0.0411(10) Uani 1 1 d . . . . .
H42 H 0.9654 0.3720 1.5903 0.049 Uiso 1 1 calc R U . . .
C43 C 0.9329(4) 0.4184(2) 1.6702(3) 0.0520(12) Uani 1 1 d . . . . .
H43 H 0.9801 0.3974 1.7100 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8755(4) 0.4627(2) 1.6847(3) 0.0540(12) Uani 1 1 d . . . . .
H44 H 0.8809 0.4715 1.7340 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8094(4) 0.4948(2) 1.6271(3) 0.0543(12) Uani 1 1 d . . . . .
H45 H 0.7714 0.5273 1.6369 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7977(3) 0.4797(2) 1.5540(3) 0.0439(10) Uani 1 1 d . . . . .
H46 H 0.7506 0.5011 1.5146 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7803(3) 0.47260(17) 1.3886(2) 0.0335(8) Uani 1 1 d . . . . .
C48 C 0.8310(4) 0.52966(19) 1.3985(3) 0.0494(12) Uani 1 1 d . . . . .
H48 H 0.8927 0.5331 1.4364 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7935(4) 0.5801(2) 1.3550(3) 0.0630(15) Uani 1 1 d . . . . .
H49 H 0.8296 0.6181 1.3618 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7040(4) 0.5762(2) 1.3015(3) 0.0637(15) Uani 1 1 d . . . . .
H50 H 0.6772 0.6120 1.2721 0.076 Uiso 1 1 calc R U . . .
C51 C 0.6522(4) 0.5209(3) 1.2898(3) 0.0671(16) Uani 1 1 d . . . . .
H51 H 0.5904 0.5182 1.2518 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6912(3) 0.4688(2) 1.3341(3) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.6557 0.4306 1.3263 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8823(4) 0.3850(2) 1.2814(2) 0.0456(9) Uani 1 1 d . U . . .
C54 C 0.8066(5) 0.3578(3) 1.2264(3) 0.0700(14) Uani 1 1 d . U . . .
H54 H 0.7880 0.3160 1.2322 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7567(6) 0.3907(3) 1.1622(3) 0.0928(17) Uani 1 1 d . U . . .
H55 H 0.7038 0.3720 1.1243 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7865(6) 0.4514(3) 1.1552(3) 0.0886(16) Uani 1 1 d . U . . .
H56 H 0.7558 0.4735 1.1106 0.106 Uiso 1 1 calc R U . . .
C57 C 0.8562(5) 0.4791(3) 1.2086(3) 0.0722(13) Uani 1 1 d . U . . .
H57 H 0.8716 0.5217 1.2034 0.087 Uiso 1 1 calc R U . . .
C58 C 0.9068(4) 0.4471(2) 1.2719(3) 0.0584(11) Uani 1 1 d . U . . .
H58 H 0.9587 0.4671 1.3092 0.070 Uiso 1 1 calc R U . . .
C59 C 1.0716(3) 0.3408(2) 1.3703(3) 0.0526(10) Uani 1 1 d . U . . .
C60 C 1.0942(4) 0.3345(4) 1.3083(4) 0.0832(14) Uani 1 1 d . U . . .
H60 H 1.0447 0.3326 1.2611 0.100 Uiso 1 1 calc R U . . .
C61 C 1.1928(5) 0.3309(4) 1.3156(5) 0.0912(15) Uani 1 1 d . U . . .
H61 H 1.2087 0.3229 1.2730 0.109 Uiso 1 1 calc R U . . .
C62 C 1.2629(4) 0.3380(3) 1.3784(4) 0.0792(14) Uani 1 1 d . U . . .
H62 H 1.3283 0.3387 1.3805 0.095 Uiso 1 1 calc R U . . .
C63 C 1.2421(4) 0.3444(3) 1.4414(4) 0.0708(12) Uani 1 1 d . U . . .
H63 H 1.2933 0.3473 1.4876 0.085 Uiso 1 1 calc R U . . .
C64 C 1.1466(3) 0.3465(3) 1.4380(3) 0.0607(11) Uani 1 1 d . U . . .
H64 H 1.1322 0.3518 1.4817 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5260(3) 0.38236(17) 1.3938(2) 0.0319(8) Uani 1 1 d . . . . .
C66 C 0.5196(4) 0.4399(2) 1.4257(3) 0.0518(12) Uani 1 1 d . . . . .
H66 H 0.5541 0.4467 1.4766 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4625(5) 0.4873(2) 1.3829(3) 0.0706(17) Uani 1 1 d . . . . .
H67 H 0.4591 0.5266 1.4051 0.085 Uiso 1 1 calc R U . . .
C68 C 0.4116(5) 0.4790(3) 1.3101(3) 0.0724(17) Uani 1 1 d . . . . .
H68 H 0.3715 0.5117 1.2821 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4187(4) 0.4222(2) 1.2771(3) 0.0614(14) Uani 1 1 d . . . . .
H69 H 0.3844 0.4160 1.2261 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4761(3) 0.3743(2) 1.3191(2) 0.0443(10) Uani 1 1 d . . . . .
H70 H 0.4812 0.3356 1.2964 0.053 Uiso 1 1 calc R U . . .
C71 C 0.6037(3) 0.33084(17) 1.5395(2) 0.0331(8) Uani 1 1 d . . . . .
C72 C 0.6904(3) 0.3361(2) 1.5985(2) 0.0469(11) Uani 1 1 d . . . . .
H72 H 0.7502 0.3358 1.5900 0.056 Uiso 1 1 calc R U . . .
C73 C 0.6905(5) 0.3418(3) 1.6693(3) 0.0712(17) Uani 1 1 d . . . . .
H73 H 0.7503 0.3456 1.7092 0.085 Uiso 1 1 calc R U . . .
C74 C 0.6060(5) 0.3420(3) 1.6826(3) 0.0706(17) Uani 1 1 d . . . . .
H74 H 0.6068 0.3452 1.7317 0.085 Uiso 1 1 calc R U . . .
C75 C 0.5186(5) 0.3374(3) 1.6248(3) 0.0663(15) Uani 1 1 d . . . . .
H75 H 0.4592 0.3375 1.6340 0.080 Uiso 1 1 calc R U . . .
C76 C 0.5180(4) 0.3327(3) 1.5534(3) 0.0550(12) Uani 1 1 d . . . . .
H76 H 0.4579 0.3307 1.5136 0.066 Uiso 1 1 calc R U . . .
F1 F 1.2767(4) 0.2500 1.9138(2) 0.0940(18) 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
Cu1 C3 2.110(4) . ?
Cu1 C6 2.199(4) . ?
Cu1 P1 2.2740(10) . ?
Cu1 P3 2.2757(11) . ?
Cu1 Cu1 2.5509(9) 4_565 ?
Cu1 Cu2 2.6655(8) . ?
Cu2 C6 2.089(5) . ?
Cu2 P2 2.2672(10) 4_565 ?
Cu2 P2 2.2672(11) . ?
Cu2 C3 2.370(5) . ?
Cu2 Cu1 2.6654(8) 4_565 ?
P1 C47 1.820(4) . ?
P1 C41 1.830(4) . ?
P1 C1 1.844(4) . ?
P2 C53 1.819(5) . ?
P2 C1 1.828(4) . ?
P2 C59 1.836(4) . ?
P3 C71 1.820(4) . ?
P3 C65 1.832(4) . ?
P3 C2 1.835(3) . ?
O1 C5 1.211(8) . ?
O2 C8 1.205(13) . ?
N1 C5 1.370(8) . ?
N1 C12 1.403(7) . ?
N2 C5 1.358(8) . ?
N2 C15 1.414(9) . ?
N3 C8 1.393(13) . ?
N3 C28 1.395(8) . ?
N4 C8 1.379(12) . ?
N4 C31 1.415(12) . ?
C2 P3 1.835(3) 4_565 ?
C3 C4 1.210(7) . ?
C3 Cu1 2.110(4) 4_565 ?
C4 C9 1.445(7) . ?
C6 C7 1.168(7) . ?
C6 Cu1 2.199(4) 4_565 ?
C7 C25 1.546(6) 4_565 ?
C7 C25 1.546(6) . ?
C9 C10 1.377(8) . ?
C9 C14 1.406(8) . ?
C10 C11 1.393(7) . ?
C11 C12 1.374(8) . ?
C12 C13 1.396(9) . ?
C13 C14 1.380(8) . ?
C15 C16 1.352(12) . ?
C15 C20 1.428(12) . ?
C15 C20 1.428(12) 4_565 ?
C16 C17 1.382(10) . ?
C17 C18 1.392(13) . ?
C18 C18 0.83(3) 4_565 ?
C18 C19 1.393(16) . ?
C18 C21 1.647(19) . ?
C18 C19 1.651(17) 4_565 ?
C18 C21 1.90(2) 4_565 ?
C19 C20 1.363(12) . ?
C21 C24 1.39(2) . ?
C21 C23 1.50(2) . ?
C21 C22 1.53(2) . ?
C21 C18 1.90(2) 4_565 ?
C25 C30 1.044(3) 4_565 ?
C25 C25 1.328(10) 4_565 ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.4229 . ?
C28 C29 1.438(10) 4_565 ?
C28 C30 2.010(4) 4_565 ?
C29 C30 1.3817 . ?
C30 C28 2.010(6) 4_565 ?
C31 C36 1.301(14) . ?
C31 C32 1.448(15) . ?
C32 C33 1.366(14) . ?
C33 C34 1.428(14) . ?
C34 C35 1.386(14) . ?
C34 C37 1.528(14) . ?
C35 C36 1.422(14) . ?
C37 C38 1.535(14) . ?
C37 C40 1.585(15) . ?
C37 C39 1.589(15) . ?
C41 C46 1.392(6) . ?
C41 C42 1.398(6) . ?
C42 C43 1.382(6) . ?
C43 C44 1.360(7) . ?
C44 C45 1.379(7) . ?
C45 C46 1.404(7) . ?
C47 C52 1.368(6) . ?
C47 C48 1.403(6) . ?
C48 C49 1.358(6) . ?
C49 C50 1.364(8) . ?
C50 C51 1.379(8) . ?
C51 C52 1.396(6) . ?
C53 C54 1.372(7) . ?
C53 C58 1.398(6) . ?
C54 C55 1.393(8) . ?
C55 C56 1.387(9) . ?
C56 C57 1.315(9) . ?
C57 C58 1.373(8) . ?
C59 C60 1.363(8) . ?
C59 C64 1.395(8) . ?
C60 C61 1.408(8) . ?
C61 C62 1.300(10) . ?
C62 C63 1.366(9) . ?
C63 C64 1.384(7) . ?
C65 C70 1.386(6) . ?
C65 C66 1.391(6) . ?
C66 C67 1.388(7) . ?
C67 C68 1.359(8) . ?
C68 C69 1.390(8) . ?
C69 C70 1.391(6) . ?
C71 C76 1.379(6) . ?
C71 C72 1.388(6) . ?
C72 C73 1.378(7) . ?
C73 C74 1.355(9) . ?
C74 C75 1.382(9) . ?
C75 C76 1.386(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
C3 Cu1 C6 93.31(15) . . ?
C3 Cu1 P1 102.54(9) . . ?
C6 Cu1 P1 124.02(11) . . ?
C3 Cu1 P3 123.60(14) . . ?
C6 Cu1 P3 103.47(14) . . ?
P1 Cu1 P3 110.60(4) . . ?
C3 Cu1 Cu1 52.80(8) . 4_565 ?
C6 Cu1 Cu1 54.54(8) . 4_565 ?
P1 Cu1 Cu1 152.04(3) . 4_565 ?
P3 Cu1 Cu1 95.71(2) . 4_565 ?
C3 Cu1 Cu2 58.14(14) . . ?
C6 Cu1 Cu2 49.73(13) . . ?
P1 Cu1 Cu2 95.67(3) . . ?
P3 Cu1 Cu2 151.15(3) . . ?
Cu1 Cu1 Cu2 61.411(13) 4_565 . ?
C6 Cu2 P2 115.84(6) . 4_565 ?
C6 Cu2 P2 115.84(6) . . ?
P2 Cu2 P2 117.00(6) 4_565 . ?
C6 Cu2 C3 89.1(2) . . ?
P2 Cu2 C3 107.17(7) 4_565 . ?
P2 Cu2 C3 107.17(7) . . ?
C6 Cu2 Cu1 53.43(12) . 4_565 ?
P2 Cu2 Cu1 92.15(3) 4_565 4_565 ?
P2 Cu2 Cu1 148.60(3) . 4_565 ?
C3 Cu2 Cu1 49.10(10) . 4_565 ?
C6 Cu2 Cu1 53.43(12) . . ?
P2 Cu2 Cu1 148.60(3) 4_565 . ?
P2 Cu2 Cu1 92.15(3) . . ?
C3 Cu2 Cu1 49.10(10) . . ?
Cu1 Cu2 Cu1 57.18(3) 4_565 . ?
C47 P1 C41 103.59(18) . . ?
C47 P1 C1 103.59(18) . . ?
C41 P1 C1 103.45(17) . . ?
C47 P1 Cu1 124.17(13) . . ?
C41 P1 Cu1 109.41(12) . . ?
C1 P1 Cu1 110.61(12) . . ?
C53 P2 C1 104.52(19) . . ?
C53 P2 C59 103.6(2) . . ?
C1 P2 C59 100.6(2) . . ?
C53 P2 Cu2 115.47(15) . . ?
C1 P2 Cu2 110.24(13) . . ?
C59 P2 Cu2 120.37(16) . . ?
C71 P3 C65 103.70(18) . . ?
C71 P3 C2 104.1(2) . . ?
C65 P3 C2 101.46(18) . . ?
C71 P3 Cu1 118.87(14) . . ?
C65 P3 Cu1 117.03(13) . . ?
C2 P3 Cu1 109.61(16) . . ?
C5 N1 C12 128.2(6) . . ?
C5 N2 C15 129.9(7) . . ?
C8 N3 C28 126.0(8) . . ?
C8 N4 C31 126.8(9) . . ?
P2 C1 P1 109.59(18) . . ?
P3 C2 P3 109.8(2) 4_565 . ?
C4 C3 Cu1 142.69(9) . 4_565 ?
C4 C3 Cu1 142.69(9) . . ?
Cu1 C3 Cu1 74.40(16) 4_565 . ?
C4 C3 Cu2 108.8(4) . . ?
Cu1 C3 Cu2 72.76(15) 4_565 . ?
Cu1 C3 Cu2 72.76(15) . . ?
C3 C4 C9 173.0(6) . . ?
O1 C5 N2 124.7(6) . . ?
O1 C5 N1 124.7(6) . . ?
N2 C5 N1 110.6(6) . . ?
C7 C6 Cu2 139.2(5) . . ?
C7 C6 Cu1 133.1(3) . 4_565 ?
Cu2 C6 Cu1 76.84(16) . 4_565 ?
C7 C6 Cu1 133.1(3) . . ?
Cu2 C6 Cu1 76.84(16) . . ?
Cu1 C6 Cu1 70.92(16) 4_565 . ?
C6 C7 C25 154.5(2) . 4_565 ?
C6 C7 C25 154.5(2) . . ?
C25 C7 C25 50.9(4) 4_565 . ?
O2 C8 N4 127.3(9) . . ?
O2 C8 N3 122.4(8) . . ?
N4 C8 N3 110.1(10) . . ?
C10 C9 C14 118.0(5) . . ?
C10 C9 C4 123.3(5) . . ?
C14 C9 C4 118.7(5) . . ?
C9 C10 C11 122.3(5) . . ?
C12 C11 C10 119.6(5) . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 N1 126.4(5) . . ?
C13 C12 N1 114.8(5) . . ?
C14 C13 C12 121.7(6) . . ?
C13 C14 C9 119.6(6) . . ?
C16 C15 N2 124.4(7) . . ?
C16 C15 C20 117.4(7) . . ?
N2 C15 C20 115.7(7) . . ?
C16 C15 C20 117.4(7) . 4_565 ?
N2 C15 C20 115.7(7) . 4_565 ?
C20 C15 C20 33.4(10) . 4_565 ?
C15 C16 C17 118.7(8) . . ?
C16 C17 C18 122.4(8) . . ?
C18 C18 C19 92.3(7) 4_565 . ?
C18 C18 C17 72.6(5) 4_565 . ?
C19 C18 C17 116.1(9) . . ?
C18 C18 C21 94.5(8) 4_565 . ?
C19 C18 C21 116.9(11) . . ?
C17 C18 C21 125.8(11) . . ?
C18 C18 C19 57.4(6) 4_565 4_565 ?
C19 C18 C19 34.9(9) . 4_565 ?
C17 C18 C19 101.5(8) . 4_565 ?
C21 C18 C19 115.2(10) . 4_565 ?
C18 C18 C21 59.6(6) 4_565 4_565 ?
C19 C18 C21 114.5(10) . 4_565 ?
C17 C18 C21 109.5(10) . 4_565 ?
C21 C18 C21 34.9(11) . 4_565 ?
C19 C18 C21 93.4(9) 4_565 4_565 ?
C20 C19 C18 120.1(10) . . ?
C19 C20 C15 120.8(10) . . ?
C24 C21 C23 92.3(14) . . ?
C24 C21 C22 117.0(16) . . ?
C23 C21 C22 120.9(14) . . ?
C24 C21 C18 110.6(14) . . ?
C23 C21 C18 110.1(14) . . ?
C22 C21 C18 105.5(13) . . ?
C24 C21 C18 135.4(14) . 4_565 ?
C23 C21 C18 97.9(12) . 4_565 ?
C22 C21 C18 94.3(11) . 4_565 ?
C18 C21 C18 25.8(8) . 4_565 ?
C30 C25 C25 70.6(5) 4_565 4_565 ?
C25 C25 C26 164.67(16) 4_565 . ?
C30 C25 C30 25.5(4) 4_565 . ?
C25 C25 C30 45.10(16) 4_565 . ?
C30 C25 C7 134.8(6) 4_565 . ?
C25 C25 C7 64.6(2) 4_565 . ?
C26 C25 C7 130.5(3) . . ?
C30 C25 C7 109.4(3) . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 N3 122.3(5) . . ?
C29 C28 N3 117.3(5) . . ?
C29 C28 C29 0.16(11) . 4_565 ?
N3 C28 C29 117.1(6) . 4_565 ?
C29 C28 C30 43.2(2) . 4_565 ?
N3 C28 C30 160.3(6) . 4_565 ?
C29 C28 C30 43.41(14) 4_565 4_565 ?
C28 C29 C30 118.3 . . ?
C29 C30 C25 121.4 . . ?
C29 C30 C28 45.7(3) . 4_565 ?
C25 C30 C28 166.1(3) . 4_565 ?
C36 C31 N4 119.1(11) . . ?
C36 C31 C32 120.2(9) . . ?
N4 C31 C32 120.7(9) . . ?
C33 C32 C31 119.1(9) . . ?
C32 C33 C34 121.2(10) . . ?
C35 C34 C33 117.4(9) . . ?
C35 C34 C37 123.5(9) . . ?
C33 C34 C37 119.1(10) . . ?
C34 C35 C36 120.6(9) . . ?
C31 C36 C35 121.5(10) . . ?
C38 C37 C34 111.8(9) . . ?
C38 C37 C40 106.8(9) . . ?
C34 C37 C40 108.6(8) . . ?
C38 C37 C39 112.7(8) . . ?
C34 C37 C39 107.5(9) . . ?
C40 C37 C39 109.3(9) . . ?
C46 C41 C42 118.5(4) . . ?
C46 C41 P1 120.8(3) . . ?
C42 C41 P1 120.1(3) . . ?
C43 C42 C41 120.2(4) . . ?
C44 C43 C42 121.6(5) . . ?
C43 C44 C45 119.2(4) . . ?
C44 C45 C46 120.5(4) . . ?
C41 C46 C45 119.9(4) . . ?
C52 C47 C48 118.4(4) . . ?
C52 C47 P1 119.6(3) . . ?
C48 C47 P1 121.9(3) . . ?
C49 C48 C47 121.3(4) . . ?
C48 C49 C50 119.9(5) . . ?
C49 C50 C51 120.6(4) . . ?
C50 C51 C52 119.5(5) . . ?
C47 C52 C51 120.4(4) . . ?
C54 C53 C58 118.2(5) . . ?
C54 C53 P2 119.5(3) . . ?
C58 C53 P2 122.3(4) . . ?
C53 C54 C55 120.9(5) . . ?
C56 C55 C54 118.0(6) . . ?
C57 C56 C55 121.8(6) . . ?
C56 C57 C58 120.7(5) . . ?
C57 C58 C53 120.2(5) . . ?
C60 C59 C64 118.9(5) . . ?
C60 C59 P2 120.6(5) . . ?
C64 C59 P2 120.5(4) . . ?
C59 C60 C61 118.5(7) . . ?
C62 C61 C60 122.6(7) . . ?
C61 C62 C63 119.8(6) . . ?
C62 C63 C64 120.1(6) . . ?
C63 C64 C59 119.8(6) . . ?
C70 C65 C66 118.7(4) . . ?
C70 C65 P3 120.3(3) . . ?
C66 C65 P3 120.8(3) . . ?
C67 C66 C65 119.7(5) . . ?
C68 C67 C66 121.7(5) . . ?
C67 C68 C69 119.2(4) . . ?
C68 C69 C70 119.8(5) . . ?
C65 C70 C69 120.8(4) . . ?
C76 C71 C72 118.4(4) . . ?
C76 C71 P3 122.3(3) . . ?
C72 C71 P3 119.3(3) . . ?
C73 C72 C71 120.6(5) . . ?
C74 C73 C72 120.6(5) . . ?
C73 C74 C75 120.0(5) . . ?
C74 C75 C76 119.6(5) . . ?
C71 C76 C75 120.8(5) . . ?

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
N1 H1 F1 0.88 1.74 2.613(7) 174.1 .
N2 H2 F1 0.88 2.27 3.051(9) 147.7 .
N3 H3 F1 0.88 1.74 2.527(9) 147.3 1_454
N4 H4 F1 0.88 2.13 2.794(9) 132.2 1_454

_refine_diff_density_max         1.898
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.113



