# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_[Cu6H5(dpmp)3](PF6)
_database_code_depnum_ccdc_archive 'CCDC 1921686'
loop_
_audit_author_name
_audit_author_address
'Takayuki Nakajima'
;Nara Womens University
Japan
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C117.5 H136 Cu6 F6 O7 P10'
_chemical_formula_moiety         'C117.5 H136 Cu6 F6 O7 P10'
_chemical_formula_weight         2465.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.314(7)
_cell_length_b                   16.336(7)
_cell_length_c                   24.1209(10)
_cell_angle_alpha                71.1310(10)
_cell_angle_beta                 75.3920(12)
_cell_angle_gamma                85.4520(15)
_cell_volume                     5886(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15510
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.042
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2550.00
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.948

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            56194
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             26224
_reflns_number_gt                19674
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1955
_refine_ls_number_restraints     49
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         26224
_refine_ls_number_parameters     1360
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1054P)²+16.2022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.31
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.79816(3) 0.33646(4) 0.32748(2) 0.02857(13) Uani 1 1 d . . . . .
Cu2 Cu 0.76240(4) 0.24435(4) 0.27428(3) 0.03137(14) Uani 1 1 d . . . . .
Cu3 Cu 0.85037(3) 0.37155(4) 0.21878(2) 0.02994(13) Uani 1 1 d . . . . .
Cu4 Cu 0.71993(3) 0.47675(3) 0.27277(2) 0.02660(13) Uani 1 1 d . . . . .
Cu5 Cu 0.62896(3) 0.32966(3) 0.31397(2) 0.02623(13) Uani 1 1 d . . . . .
Cu6 Cu 0.69948(3) 0.39659(4) 0.19578(2) 0.02711(13) Uani 1 1 d . . . . .
P1 P 0.84294(7) 0.38499(8) 0.39052(5) 0.0300(2) Uani 1 1 d . . . . .
P2 P 0.68895(7) 0.49255(7) 0.36733(5) 0.0256(2) Uani 1 1 d . . . . .
P3 P 0.55925(7) 0.34817(7) 0.40268(5) 0.0264(2) Uani 1 1 d . . . . .
P4 P 0.71265(8) 0.11239(8) 0.29884(6) 0.0321(3) Uani 1 1 d . . . . .
P5 P 0.55715(7) 0.22671(7) 0.29758(5) 0.0277(2) Uani 1 1 d . . . . .
P6 P 0.59567(7) 0.34430(8) 0.16822(5) 0.0289(2) Uani 1 1 d . . . . .
P7 P 0.93784(7) 0.42157(8) 0.12992(5) 0.0286(2) Uani 1 1 d . . . . .
P8 P 0.76966(7) 0.50596(8) 0.11564(5) 0.0275(2) Uani 1 1 d . . . . .
P9 P 0.74804(7) 0.61091(7) 0.20413(5) 0.0259(2) Uani 1 1 d . . . . .
P10 P 1.22689(10) 0.74532(11) 0.22565(7) 0.0491(4) Uani 1 1 d . . . . .
F1 F 1.2839(3) 0.7001(4) 0.2716(3) 0.1020(17) Uani 1 1 d . . . . .
F2 F 1.1692(3) 0.7897(4) 0.1800(2) 0.1023(18) Uani 1 1 d . . . . .
F3 F 1.2855(16) 0.7117(16) 0.1740(9) 0.143(8) Uani 0.4911 1 d . U P A 1
F4 F 1.2814(15) 0.8321(9) 0.1999(10) 0.114(6) Uani 0.4911 1 d . U P A 1
F5 F 1.1700(18) 0.776(2) 0.2738(7) 0.143(8) Uani 0.4911 1 d . U P A 1
F6 F 1.2184(16) 0.6538(12) 0.2192(12) 0.135(7) Uani 0.5089 1 d . U P A 1
F7 F 1.1733(14) 0.6642(13) 0.2460(11) 0.118(6) Uani 0.4911 1 d . U P A 2
F8 F 1.3068(7) 0.776(2) 0.1787(7) 0.155(9) Uani 0.5089 1 d . U P A 2
F9 F 1.2240(18) 0.8286(11) 0.2446(13) 0.135(6) Uani 0.5089 1 d . U P A 2
F10 F 1.1431(8) 0.7124(17) 0.2784(8) 0.120(7) Uani 0.5089 1 d . U P A 2
O1 O 0.0748(8) 0.1008(6) 0.2480(5) 0.164(4) Uani 1 1 d D . . . .
O2 O 0.7511(5) 0.9212(5) 0.0002(3) 0.114(3) Uani 1 1 d . . . . .
O3 O 0.9192(5) 0.0993(6) -0.0051(3) 0.117(3) Uani 1 1 d . . . . .
O4 O 0.8862(5) 0.5985(6) 0.4732(5) 0.138(3) Uani 1 1 d . . . . .
O5 O 0.1158(4) 0.0400(5) 0.4329(4) 0.122(3) Uani 1 1 d . . . . .
O6 O 0.4601(6) -0.0291(7) 0.2976(7) 0.186(5) Uani 1 1 d . . . . .
O7 O 0.5101(12) 1.0029(7) -0.0956(9) 0.277(9) Uani 1 1 d . . . . .
C1 C 0.7894(3) 0.4893(3) 0.3905(2) 0.0315(9) Uani 1 1 d . . . . .
H1A H 0.8265 0.5379 0.3622 0.038 Uiso 1 1 calc R U . . .
H1B H 0.7776 0.4951 0.4314 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6239(3) 0.4073(3) 0.43054(19) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.5862 0.4341 0.4590 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6615 0.3661 0.4526 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9559(3) 0.4146(3) 0.3680(2) 0.0373(10) Uani 1 1 d . . . . .
C4 C 1.0125(3) 0.3704(4) 0.3340(2) 0.0422(12) Uani 1 1 d . . . . .
H4A H 0.9925 0.3256 0.3236 0.051 Uiso 1 1 calc R U . . .
C5 C 1.0989(4) 0.3917(5) 0.3152(3) 0.0536(15) Uani 1 1 d . . . . .
H5A H 1.1374 0.3598 0.2933 0.064 Uiso 1 1 calc R U . . .
C6 C 1.1283(4) 0.4579(5) 0.3280(3) 0.0581(17) Uani 1 1 d . . . . .
H6 H 1.1868 0.4726 0.3146 0.070 Uiso 1 1 calc R U . . .
C7 C 1.0726(4) 0.5032(5) 0.3604(4) 0.0668(19) Uani 1 1 d . . . . .
H7 H 1.0928 0.5502 0.3684 0.080 Uiso 1 1 calc R U . . .
C8 C 0.9863(4) 0.4810(4) 0.3817(3) 0.0553(16) Uani 1 1 d . . . . .
H8 H 0.9488 0.5113 0.4054 0.066 Uiso 1 1 calc R U . . .
C9 C 0.8279(3) 0.3223(3) 0.4706(2) 0.0377(11) Uani 1 1 d . . . . .
C10 C 0.8206(4) 0.2336(4) 0.4857(3) 0.0454(12) Uani 1 1 d . . . . .
H10 H 0.8219 0.2084 0.4551 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8113(5) 0.1808(4) 0.5450(3) 0.0611(17) Uani 1 1 d . . . . .
H11 H 0.8062 0.1199 0.5550 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8096(5) 0.2179(5) 0.5897(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.8043 0.1818 0.6303 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8155(6) 0.3043(5) 0.5763(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.8126 0.3291 0.6074 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8258(5) 0.3574(4) 0.5163(3) 0.0586(17) Uani 1 1 d . . . . .
H14 H 0.8314 0.4182 0.5067 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6406(3) 0.5930(3) 0.37862(19) 0.0303(9) Uani 1 1 d . . . . .
C16 C 0.5534(4) 0.6015(3) 0.3961(2) 0.0402(11) Uani 1 1 d . . . . .
H16 H 0.5181 0.5525 0.4069 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5172(4) 0.6810(4) 0.3979(3) 0.0476(13) Uani 1 1 d . . . . .
H17 H 0.4573 0.6859 0.4096 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5671(5) 0.7522(4) 0.3829(3) 0.0538(15) Uani 1 1 d . . . . .
H18 H 0.5423 0.8063 0.3842 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6533(4) 0.7442(4) 0.3661(3) 0.0549(15) Uani 1 1 d . . . . .
H19 H 0.6879 0.7935 0.3559 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6915(4) 0.6662(3) 0.3634(3) 0.0458(13) Uani 1 1 d . . . . .
H20 H 0.7514 0.6622 0.3514 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4589(3) 0.4072(3) 0.4067(2) 0.0335(10) Uani 1 1 d . . . . .
C22 C 0.3965(3) 0.3948(4) 0.4606(3) 0.0481(14) Uani 1 1 d . . . . .
H22 H 0.4070 0.3574 0.4975 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3189(4) 0.4373(6) 0.4601(3) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.2750 0.4259 0.4960 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3063(5) 0.4964(6) 0.4067(4) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.2545 0.5274 0.4066 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3691(4) 0.5107(4) 0.3529(3) 0.0588(17) Uani 1 1 d . . . . .
H25 H 0.3605 0.5515 0.3166 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4443(3) 0.4645(3) 0.3533(3) 0.0413(11) Uani 1 1 d . . . . .
H26 H 0.4862 0.4722 0.3167 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5366(3) 0.2440(3) 0.4630(2) 0.0321(10) Uani 1 1 d . . . . .
C28 C 0.4626(4) 0.1991(4) 0.4722(2) 0.0433(12) Uani 1 1 d . . . . .
H28 H 0.4199 0.2259 0.4519 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4516(4) 0.1142(4) 0.5116(3) 0.0524(16) Uani 1 1 d . . . . .
H29 H 0.4009 0.0838 0.5182 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5133(5) 0.0742(4) 0.5408(3) 0.0561(17) Uani 1 1 d . . . . .
H30 H 0.5057 0.0161 0.5668 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5862(4) 0.1184(4) 0.5324(3) 0.0548(15) Uani 1 1 d . . . . .
H31 H 0.6282 0.0915 0.5534 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5985(4) 0.2030(3) 0.4927(3) 0.0455(13) Uani 1 1 d . . . . .
H32 H 0.6496 0.2327 0.4859 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5967(3) 0.1173(3) 0.3308(2) 0.0321(9) Uani 1 1 d . . . . .
H33A H 0.5670 0.0742 0.3218 0.038 Uiso 1 1 calc R U . . .
H33B H 0.5850 0.1033 0.3751 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5703(3) 0.2332(3) 0.2178(2) 0.0321(9) Uani 1 1 d . . . . .
H34A H 0.6164 0.1940 0.2067 0.039 Uiso 1 1 calc R U . . .
H34B H 0.5174 0.2143 0.2126 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7449(3) 0.0301(3) 0.3614(2) 0.0380(11) Uani 1 1 d . . . . .
C36 C 0.7643(5) -0.0552(4) 0.3631(3) 0.0578(16) Uani 1 1 d . . . . .
H36 H 0.7624 -0.0737 0.3299 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7864(6) -0.1129(5) 0.4134(4) 0.078(2) Uani 1 1 d . . . . .
H37 H 0.8002 -0.1708 0.4143 0.094 Uiso 1 1 calc R U . . .
C38 C 0.7888(6) -0.0879(6) 0.4622(4) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.8036 -0.1283 0.4965 0.097 Uiso 1 1 calc R U . . .
C39 C 0.7697(5) -0.0038(5) 0.4608(3) 0.0614(17) Uani 1 1 d . . . . .
H39 H 0.7721 0.0142 0.4941 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7474(4) 0.0536(4) 0.4119(3) 0.0501(13) Uani 1 1 d . . . . .
H40 H 0.7332 0.1112 0.4119 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7205(3) 0.0589(3) 0.2417(2) 0.0358(10) Uani 1 1 d . . . . .
C42 C 0.7850(4) 0.0878(4) 0.1888(2) 0.0442(12) Uani 1 1 d . . . . .
H42 H 0.8235 0.1313 0.1848 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7927(4) 0.0526(4) 0.1422(3) 0.0543(15) Uani 1 1 d . . . . .
H43 H 0.8361 0.0726 0.1062 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7373(4) -0.0113(4) 0.1482(3) 0.0551(15) Uani 1 1 d . . . . .
H44 H 0.7433 -0.0359 0.1166 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6735(4) -0.0394(4) 0.1997(3) 0.0561(15) Uani 1 1 d . . . . .
H45 H 0.6347 -0.0822 0.2031 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6655(4) -0.0051(4) 0.2472(3) 0.0452(12) Uani 1 1 d . . . . .
H46 H 0.6224 -0.0259 0.2831 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4416(3) 0.2147(3) 0.3265(2) 0.0333(10) Uani 1 1 d . . . . .
C48 C 0.3950(3) 0.2890(4) 0.3284(2) 0.0413(11) Uani 1 1 d . . . . .
H48 H 0.4234 0.3431 0.3145 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3069(3) 0.2856(5) 0.3506(3) 0.0491(14) Uani 1 1 d . . . . .
H49 H 0.2761 0.3370 0.3520 0.059 Uiso 1 1 calc R U . . .
C50 C 0.2653(4) 0.2085(5) 0.3700(3) 0.0605(17) Uani 1 1 d . . . . .
H50 H 0.2055 0.2061 0.3848 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3101(4) 0.1349(5) 0.3682(4) 0.074(2) Uani 1 1 d . . . . .
H51 H 0.2810 0.0813 0.3816 0.088 Uiso 1 1 calc R U . . .
C52 C 0.3981(4) 0.1371(4) 0.3470(3) 0.0557(16) Uani 1 1 d . . . . .
H52 H 0.4284 0.0851 0.3466 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6173(3) 0.3303(3) 0.0932(2) 0.0352(10) Uani 1 1 d . . . . .
C54 C 0.5745(3) 0.3757(4) 0.0497(2) 0.0432(12) Uani 1 1 d . . . . .
H54 H 0.5305 0.4145 0.0587 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5960(4) 0.3645(5) -0.0076(2) 0.0556(16) Uani 1 1 d . . . . .
H55 H 0.5667 0.3959 -0.0373 0.067 Uiso 1 1 calc R U . . .
C56 C 0.6598(4) 0.3079(5) -0.0206(3) 0.0611(18) Uani 1 1 d . . . . .
H56 H 0.6735 0.2995 -0.0591 0.073 Uiso 1 1 calc R U . . .
C57 C 0.7039(4) 0.2631(5) 0.0225(3) 0.0568(16) Uani 1 1 d . . . . .
H57 H 0.7479 0.2243 0.0135 0.068 Uiso 1 1 calc R U . . .
C58 C 0.6835(4) 0.2753(4) 0.0788(2) 0.0454(12) Uani 1 1 d . . . . .
H58 H 0.7148 0.2459 0.1078 0.054 Uiso 1 1 calc R U . . .
C59 C 0.4940(3) 0.4009(4) 0.1754(2) 0.0354(10) Uani 1 1 d . . . . .
C60 C 0.4932(3) 0.4860(4) 0.1753(2) 0.0427(12) Uani 1 1 d . . . . .
H60 H 0.5448 0.5129 0.1713 0.051 Uiso 1 1 calc R U . . .
C61 C 0.4181(4) 0.5325(5) 0.1809(3) 0.0551(15) Uani 1 1 d . . . . .
H61 H 0.4185 0.5910 0.1802 0.066 Uiso 1 1 calc R U . . .
C62 C 0.3419(4) 0.4923(5) 0.1878(3) 0.0590(18) Uani 1 1 d . . . . .
H62 H 0.2903 0.5235 0.1918 0.071 Uiso 1 1 calc R U . . .
C63 C 0.3416(3) 0.4089(5) 0.1886(3) 0.0534(16) Uani 1 1 d . . . . .
H63 H 0.2895 0.3817 0.1938 0.064 Uiso 1 1 calc R U . . .
C64 C 0.4167(3) 0.3631(4) 0.1819(2) 0.0446(13) Uani 1 1 d . . . . .
H64 H 0.4157 0.3051 0.1817 0.053 Uiso 1 1 calc R U . . .
C65 C 0.8702(3) 0.4679(3) 0.07658(19) 0.0307(9) Uani 1 1 d . . . . .
H65A H 0.8999 0.5169 0.0428 0.037 Uiso 1 1 calc R U . . .
H65B H 0.8584 0.4235 0.0597 0.037 Uiso 1 1 calc R U . . .
C66 C 0.8057(3) 0.6006(3) 0.13010(18) 0.0284(9) Uani 1 1 d . . . . .
H66A H 0.8671 0.5948 0.1286 0.034 Uiso 1 1 calc R U . . .
H66B H 0.7975 0.6539 0.0978 0.034 Uiso 1 1 calc R U . . .
C67 C 1.0132(3) 0.5059(3) 0.1182(2) 0.0306(9) Uani 1 1 d . . . . .
C68 C 1.0341(3) 0.5778(4) 0.0664(2) 0.0386(11) Uani 1 1 d . . . . .
H68 H 1.0097 0.5845 0.0333 0.046 Uiso 1 1 calc R U . . .
C69 C 1.0907(4) 0.6398(4) 0.0631(3) 0.0517(15) Uani 1 1 d . . . . .
H69 H 1.1048 0.6885 0.0279 0.062 Uiso 1 1 calc R U . . .
C70 C 1.1263(4) 0.6305(4) 0.1111(3) 0.0497(14) Uani 1 1 d . . . . .
H70 H 1.1640 0.6736 0.1087 0.060 Uiso 1 1 calc R U . . .
C71 C 1.1079(3) 0.5596(4) 0.1622(3) 0.0458(13) Uani 1 1 d . . . . .
H71 H 1.1334 0.5534 0.1947 0.055 Uiso 1 1 calc R U . . .
C72 C 1.0512(3) 0.4969(4) 0.1660(2) 0.0406(11) Uani 1 1 d . . . . .
H72 H 1.0384 0.4479 0.2012 0.049 Uiso 1 1 calc R U . . .
C73 C 1.0012(3) 0.3432(3) 0.0972(2) 0.0326(9) Uani 1 1 d . . . . .
C74 C 0.9591(3) 0.2745(4) 0.0931(2) 0.0413(11) Uani 1 1 d . . . . .
H74 H 0.8991 0.2705 0.1061 0.050 Uiso 1 1 calc R U . . .
C75 C 1.0044(4) 0.2132(4) 0.0702(3) 0.0497(13) Uani 1 1 d . . . . .
H75 H 0.9753 0.1674 0.0670 0.060 Uiso 1 1 calc R U . . .
C76 C 1.0917(4) 0.2171(4) 0.0519(3) 0.0514(14) Uani 1 1 d . . . . .
H76 H 1.1224 0.1742 0.0364 0.062 Uiso 1 1 calc R U . . .
C77 C 1.1343(4) 0.2841(4) 0.0563(3) 0.0495(13) Uani 1 1 d . . . . .
H77 H 1.1943 0.2871 0.0440 0.059 Uiso 1 1 calc R U . . .
C78 C 1.0889(3) 0.3469(3) 0.0789(2) 0.0387(11) Uani 1 1 d . . . . .
H78 H 1.1182 0.3928 0.0817 0.046 Uiso 1 1 calc R U . . .
C79 C 0.7189(3) 0.5550(3) 0.05296(19) 0.0328(10) Uani 1 1 d . . . . .
C80 C 0.6599(3) 0.6206(4) 0.0557(2) 0.0450(13) Uani 1 1 d . . . . .
H80 H 0.6464 0.6400 0.0901 0.054 Uiso 1 1 calc R U . . .
C81 C 0.6204(4) 0.6580(5) 0.0086(3) 0.0554(15) Uani 1 1 d . . . . .
H81 H 0.5806 0.7032 0.0109 0.066 Uiso 1 1 calc R U . . .
C82 C 0.6386(4) 0.6299(5) -0.0419(3) 0.0536(15) Uani 1 1 d . . . . .
H82 H 0.6127 0.6567 -0.0744 0.064 Uiso 1 1 calc R U . . .
C83 C 0.6947(4) 0.5625(4) -0.0439(2) 0.0465(13) Uani 1 1 d . . . . .
H83 H 0.7068 0.5423 -0.0779 0.056 Uiso 1 1 calc R U . . .
C84 C 0.7338(3) 0.5240(4) 0.0034(2) 0.0385(11) Uani 1 1 d . . . . .
H84 H 0.7707 0.4763 0.0021 0.046 Uiso 1 1 calc R U . . .
C85 C 0.6607(3) 0.6846(3) 0.1875(2) 0.0311(9) Uani 1 1 d . . . . .
C86 C 0.6717(4) 0.7614(3) 0.1381(2) 0.0392(11) Uani 1 1 d . . . . .
H86 H 0.7267 0.7786 0.1134 0.047 Uiso 1 1 calc R U . . .
C87 C 0.6020(4) 0.8122(4) 0.1255(3) 0.0504(14) Uani 1 1 d . . . . .
H87 H 0.6095 0.8641 0.0923 0.060 Uiso 1 1 calc R U . . .
C88 C 0.5209(4) 0.7870(4) 0.1618(4) 0.0633(18) Uani 1 1 d . . . . .
H88 H 0.4731 0.8206 0.1523 0.076 Uiso 1 1 calc R U . . .
C89 C 0.5103(4) 0.7135(4) 0.2110(3) 0.0585(16) Uani 1 1 d . . . . .
H89 H 0.4555 0.6982 0.2367 0.070 Uiso 1 1 calc R U . . .
C90 C 0.5800(3) 0.6610(4) 0.2235(3) 0.0414(11) Uani 1 1 d . . . . .
H90 H 0.5718 0.6092 0.2568 0.050 Uiso 1 1 calc R U . . .
C91 C 0.8220(3) 0.6775(3) 0.2180(2) 0.0306(9) Uani 1 1 d . . . . .
C92 C 0.8984(3) 0.6398(4) 0.2288(2) 0.0408(11) Uani 1 1 d . . . . .
H92 H 0.9113 0.5827 0.2272 0.049 Uiso 1 1 calc R U . . .
C93 C 0.9563(4) 0.6854(4) 0.2420(3) 0.0493(13) Uani 1 1 d . . . . .
H93 H 1.0088 0.6598 0.2484 0.059 Uiso 1 1 calc R U . . .
C94 C 0.9369(4) 0.7677(4) 0.2456(3) 0.0495(14) Uani 1 1 d . . . . .
H94 H 0.9763 0.7985 0.2545 0.059 Uiso 1 1 calc R U . . .
C95 C 0.8613(4) 0.8050(4) 0.2366(3) 0.0473(13) Uani 1 1 d . . . . .
H95 H 0.8483 0.8613 0.2395 0.057 Uiso 1 1 calc R U . . .
C96 C 0.8025(3) 0.7602(3) 0.2229(2) 0.0369(10) Uani 1 1 d . . . . .
H96 H 0.7498 0.7861 0.2171 0.044 Uiso 1 1 calc R U . . .
C97 C -0.0043(12) 0.066(2) 0.2373(10) 0.260(15) Uani 1 1 d . . . . .
H97A H -0.0555 0.0822 0.2638 0.312 Uiso 1 1 calc R U . . .
H97B H -0.0073 0.0960 0.1951 0.312 Uiso 1 1 calc R U . . .
C98 C 0.0908(18) 0.1887(11) 0.2290(8) 0.218(12) Uani 1 1 d . . . . .
H98A H 0.0549 0.2148 0.2585 0.262 Uiso 1 1 calc R U . . .
H98B H 0.0761 0.2162 0.1897 0.262 Uiso 1 1 calc R U . . .
C99 C 0.1799(18) 0.2050(14) 0.2228(12) 0.269(16) Uani 1 1 d . . . . .
H99A H 0.1899 0.2675 0.2093 0.323 Uiso 1 1 calc R U . . .
H99B H 0.1941 0.1785 0.2619 0.323 Uiso 1 1 calc R U . . .
H99C H 0.2153 0.1798 0.1931 0.323 Uiso 1 1 calc R U . . .
C100 C -0.007(2) -0.0161(16) 0.2468(14) 0.166(17) Uani 0.5 1 d . . P . .
H10A H 0.0379 -0.0520 0.2596 0.200 Uiso 0.5 1 calc DR U P . .
H10B H -0.0536 -0.0408 0.2410 0.200 Uiso 0.5 1 calc R U P . .
C102 C 0.4042(7) -0.0596(8) 0.2868(5) 0.098(3) Uani 1 1 d . . . . .
C103 C 0.5211(12) 0.8823(9) -0.0171(8) 0.182(8) Uani 1 1 d . . . . .
H10C H 0.5227 0.8193 -0.0082 0.219 Uiso 1 1 calc R U . . .
H10D H 0.5735 0.9019 -0.0126 0.219 Uiso 1 1 calc R U . . .
H10E H 0.4726 0.8980 0.0110 0.219 Uiso 1 1 calc R U . . .
C104 C 0.5129(9) 0.9232(9) -0.0784(8) 0.140(5) Uani 1 1 d . . . . .
C105 C 1.0460(7) 0.1612(7) -0.0750(4) 0.101(3) Uani 1 1 d . . . . .
H10F H 1.0788 0.1554 -0.1136 0.121 Uiso 1 1 calc R U . . .
H10G H 1.0279 0.2214 -0.0806 0.121 Uiso 1 1 calc R U . . .
H10H H 1.0812 0.1444 -0.0456 0.121 Uiso 1 1 calc R U . . .
C106 C 0.9611(7) 0.0519(6) -0.0910(4) 0.088(3) Uani 1 1 d . . . . .
H10I H 1.0083 0.0646 -0.1270 0.106 Uiso 1 1 calc R U . . .
H10J H 0.9614 -0.0098 -0.0682 0.106 Uiso 1 1 calc R U . . .
H10K H 0.9075 0.0665 -0.1033 0.106 Uiso 1 1 calc R U . . .
C107 C 0.9225(5) 0.6667(6) 0.4598(4) 0.075(2) Uani 1 1 d . . . . .
C108 C 0.9299(7) 0.7032(6) 0.5077(4) 0.097(3) Uani 1 1 d . . . . .
H10L H 0.9609 0.7582 0.4890 0.117 Uiso 1 1 calc R U . . .
H10M H 0.8732 0.7130 0.5305 0.117 Uiso 1 1 calc R U . . .
H10N H 0.9606 0.6623 0.5351 0.117 Uiso 1 1 calc R U . . .
C109 C 0.9635(8) 0.7158(8) 0.3982(5) 0.116(4) Uani 1 1 d . . . . .
H10O H 0.9886 0.7685 0.3980 0.139 Uiso 1 1 calc R U . . .
H10P H 1.0080 0.6806 0.3814 0.139 Uiso 1 1 calc R U . . .
H10Q H 0.9215 0.7315 0.3738 0.139 Uiso 1 1 calc R U . . .
C110 C 0.7445(11) 0.9726(11) -0.1019(7) 0.160(6) Uani 1 1 d . . . . .
H11A H 0.7299 1.0280 -0.1288 0.192 Uiso 1 1 calc R U . . .
H11B H 0.8029 0.9573 -0.1182 0.192 Uiso 1 1 calc R U . . .
H11C H 0.7059 0.9275 -0.0989 0.192 Uiso 1 1 calc R U . . .
C111 C 0.7368(6) 0.9800(7) -0.0420(5) 0.095(3) Uani 1 1 d . . . . .
C112 C 0.7091(10) 1.0672(8) -0.0374(7) 0.143(5) Uani 1 1 d . . . . .
H11D H 0.7011 1.1050 -0.0765 0.171 Uiso 1 1 calc R U . . .
H11E H 0.6555 1.0619 -0.0068 0.171 Uiso 1 1 calc R U . . .
H11F H 0.7523 1.0920 -0.0258 0.171 Uiso 1 1 calc R U . . .
C113 C 0.0509(5) 0.0446(6) 0.4175(4) 0.079(2) Uani 1 1 d . . . . .
C114 C 0.0208(8) -0.0286(8) 0.4015(7) 0.131(5) Uani 1 1 d . . . . .
H11G H -0.0333 -0.0128 0.3901 0.158 Uiso 1 1 calc R U . . .
H11H H 0.0630 -0.0391 0.3675 0.158 Uiso 1 1 calc R U . . .
H11I H 0.0132 -0.0813 0.4364 0.158 Uiso 1 1 calc R U . . .
C115 C -0.0045(7) 0.1199(7) 0.4128(6) 0.111(4) Uani 1 1 d . . . . .
H11J H -0.0539 0.1101 0.3995 0.133 Uiso 1 1 calc R U . . .
H11K H -0.0233 0.1291 0.4522 0.133 Uiso 1 1 calc R U . . .
H11L H 0.0264 0.1711 0.3833 0.133 Uiso 1 1 calc R U . . .
C116 C 0.9705(5) 0.1042(6) -0.0523(3) 0.0692(19) Uani 1 1 d . . . . .
C117 C 0.3287(13) -0.0104(9) 0.2684(10) 0.195(9) Uani 1 1 d . . . . .
H11M H 0.2918 -0.0492 0.2620 0.234 Uiso 1 1 calc R U . . .
H11N H 0.2974 0.0130 0.3003 0.234 Uiso 1 1 calc R U . . .
H11O H 0.3476 0.0372 0.2309 0.234 Uiso 1 1 calc R U . . .
C118 C 0.4034(10) -0.1464(10) 0.2955(10) 0.184(9) Uani 1 1 d . . . . .
H11P H 0.3538 -0.1609 0.2846 0.221 Uiso 1 1 calc R U . . .
H11Q H 0.4550 -0.1625 0.2703 0.221 Uiso 1 1 calc R U . . .
H11R H 0.4007 -0.1781 0.3381 0.221 Uiso 1 1 calc R U . . .
C120 C 0.5076(18) 0.8737(13) -0.1135(8) 0.298(17) Uani 1 1 d . . . . .
H12A H 0.5112 0.8124 -0.0907 0.357 Uiso 1 1 calc R U . . .
H12B H 0.4534 0.8847 -0.1253 0.357 Uiso 1 1 calc R U . . .
H12C H 0.5543 0.8887 -0.1498 0.357 Uiso 1 1 calc R U . . .
H1 H 0.8609 0.2790 0.2755 0.051 Uiso 1 1 d . U . . .
H2 H 0.7124 0.2673 0.3296 0.051 Uiso 1 1 d . U . . .
H3 H 0.7806 0.3399 0.1986 0.051 Uiso 1 1 d . U . . .
H4 H 0.8103 0.4245 0.2767 0.051 Uiso 1 1 d . U . . .
H5 H 0.6367 0.4242 0.2645 0.051 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2151(13) . ?
Cu1 Cu3 2.4306(7) . ?
Cu1 Cu2 2.4529(9) . ?
Cu1 Cu4 2.6557(10) . ?
Cu1 Cu5 2.8747(14) . ?
Cu1 H1 1.8608 . ?
Cu1 H2 1.8477 . ?
Cu1 H4 1.5455 . ?
Cu2 P4 2.2058(15) . ?
Cu2 Cu3 2.4236(10) . ?
Cu2 Cu5 2.6321(11) . ?
Cu2 Cu6 2.8903(11) . ?
Cu2 H1 1.7554 . ?
Cu2 H2 1.5203 . ?
Cu2 H3 1.9536 . ?
Cu3 P7 2.1925(12) . ?
Cu3 Cu6 2.6299(13) . ?
Cu3 Cu4 2.9408(11) . ?
Cu3 H1 1.7103 . ?
Cu3 H3 1.5288 . ?
Cu3 H4 1.8331 . ?
Cu4 P9 2.2769(14) . ?
Cu4 P2 2.3028(11) . ?
Cu4 Cu6 2.6889(8) . ?
Cu4 Cu5 2.6910(11) . ?
Cu4 H4 1.6526 . ?
Cu4 H5 1.7475 . ?
Cu5 P3 2.2583(12) . ?
Cu5 P5 2.3094(14) . ?
Cu5 Cu6 2.6787(7) . ?
Cu5 H2 1.6807 . ?
Cu5 H5 1.6092 . ?
Cu6 P6 2.2813(14) . ?
Cu6 P8 2.2834(13) . ?
Cu6 H3 1.5563 . ?
Cu6 H5 1.8854 . ?
P1 C9 1.834(5) . ?
P1 C3 1.841(5) . ?
P1 C1 1.852(5) . ?
P2 C15 1.835(5) . ?
P2 C2 1.853(4) . ?
P2 C1 1.853(5) . ?
P3 C21 1.831(5) . ?
P3 C27 1.838(5) . ?
P3 C2 1.855(5) . ?
P4 C35 1.827(5) . ?
P4 C41 1.832(5) . ?
P4 C33 1.861(5) . ?
P5 C47 1.841(5) . ?
P5 C33 1.844(5) . ?
P5 C34 1.850(5) . ?
P6 C59 1.831(5) . ?
P6 C34 1.834(5) . ?
P6 C53 1.839(5) . ?
P7 C67 1.824(5) . ?
P7 C73 1.834(5) . ?
P7 C65 1.844(5) . ?
P8 C79 1.832(5) . ?
P8 C65 1.844(5) . ?
P8 C66 1.858(5) . ?
P9 C85 1.828(5) . ?
P9 C91 1.844(5) . ?
P9 C66 1.851(4) . ?
P10 F8 1.491(11) . ?
P10 F5 1.494(12) . ?
P10 F7 1.519(14) . ?
P10 F9 1.563(14) . ?
P10 F6 1.573(15) . ?
P10 F1 1.587(5) . ?
P10 F2 1.588(5) . ?
P10 F3 1.588(13) . ?
P10 F4 1.593(12) . ?
P10 F10 1.604(13) . ?
F3 F6 1.47(3) . ?
F7 F10 1.27(2) . ?
O1 C98 1.383(19) . ?
O1 C97 1.56(2) . ?
O2 C111 1.211(12) . ?
O3 C116 1.215(9) . ?
O4 C107 1.214(11) . ?
O5 C113 1.197(10) . ?
O6 C102 1.193(12) . ?
O7 C104 1.233(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.390(8) . ?
C3 C4 1.394(7) . ?
C4 C5 1.403(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.368(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 C14 1.388(8) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.348(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.387(7) . ?
C15 C20 1.403(7) . ?
C16 C17 1.394(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.389(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.388(8) . ?
C27 C28 1.395(7) . ?
C28 C29 1.400(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.394(8) . ?
C35 C40 1.401(8) . ?
C36 C37 1.387(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.383(7) . ?
C41 C42 1.403(7) . ?
C42 C43 1.395(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.383(7) . ?
C47 C48 1.388(8) . ?
C48 C49 1.400(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.387(7) . ?
C53 C58 1.397(8) . ?
C54 C55 1.405(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.387(8) . ?
C59 C64 1.400(7) . ?
C60 C61 1.390(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.400(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.356(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.400(7) . ?
C67 C72 1.406(7) . ?
C68 C69 1.394(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.378(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.386(7) . ?
C73 C74 1.404(7) . ?
C74 C75 1.375(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.380(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.387(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.389(8) . ?
C79 C84 1.403(7) . ?
C80 C81 1.392(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.388(7) . ?
C85 C86 1.410(7) . ?
C86 C87 1.390(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.398(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.403(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.392(7) . ?
C91 C96 1.398(7) . ?
C92 C93 1.402(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.367(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.411(7) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C100 1.29(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.46(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9500 . ?
C100 H10B 0.9500 . ?
C102 C118 1.364(16) . ?
C102 C117 1.499(18) . ?
C103 C104 1.45(2) . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C104 C120 1.37(2) . ?
C105 C116 1.482(11) . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C106 C116 1.495(11) . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C107 C109 1.452(14) . ?
C107 C108 1.495(12) . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C110 C111 1.462(17) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.490(15) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C115 1.459(12) . ?
C113 C114 1.520(14) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cu3 128.76(4) . . ?
P1 Cu1 Cu2 164.02(4) . . ?
Cu3 Cu1 Cu2 59.51(2) . . ?
P1 Cu1 Cu4 99.92(5) . . ?
Cu3 Cu1 Cu4 70.49(2) . . ?
Cu2 Cu1 Cu4 95.87(4) . . ?
P1 Cu1 Cu5 129.34(4) . . ?
Cu3 Cu1 Cu5 89.21(3) . . ?
Cu2 Cu1 Cu5 58.58(2) . . ?
Cu4 Cu1 Cu5 58.07(3) . . ?
P1 Cu1 H1 127.6 . . ?
Cu3 Cu1 H1 44.6 . . ?
Cu2 Cu1 H1 45.5 . . ?
Cu4 Cu1 H1 113.7 . . ?
Cu5 Cu1 H1 102.8 . . ?
P1 Cu1 H2 138.5 . . ?
Cu3 Cu1 H2 92.7 . . ?
Cu2 Cu1 H2 38.2 . . ?
Cu4 Cu1 H2 90.5 . . ?
Cu5 Cu1 H2 33.5 . . ?
H1 Cu1 H2 82.0 . . ?
P1 Cu1 H4 94.0 . . ?
Cu3 Cu1 H4 48.9 . . ?
Cu2 Cu1 H4 100.4 . . ?
Cu4 Cu1 H4 35.2 . . ?
Cu5 Cu1 H4 88.7 . . ?
H1 Cu1 H4 92.0 . . ?
H2 Cu1 H4 115.6 . . ?
P4 Cu2 Cu3 159.16(4) . . ?
P4 Cu2 Cu1 136.66(5) . . ?
Cu3 Cu2 Cu1 59.79(3) . . ?
P4 Cu2 Cu5 103.03(5) . . ?
Cu3 Cu2 Cu5 95.30(4) . . ?
Cu1 Cu2 Cu5 68.75(3) . . ?
P4 Cu2 Cu6 124.42(5) . . ?
Cu3 Cu2 Cu6 58.54(3) . . ?
Cu1 Cu2 Cu6 88.34(4) . . ?
Cu5 Cu2 Cu6 57.81(2) . . ?
P4 Cu2 H1 130.1 . . ?
Cu3 Cu2 H1 44.9 . . ?
Cu1 Cu2 H1 49.1 . . ?
Cu5 Cu2 H1 116.2 . . ?
Cu6 Cu2 H1 102.8 . . ?
P4 Cu2 H2 98.5 . . ?
Cu3 Cu2 H2 102.2 . . ?
Cu1 Cu2 H2 48.8 . . ?
Cu5 Cu2 H2 36.7 . . ?
Cu6 Cu2 H2 90.8 . . ?
H1 Cu2 H2 95.7 . . ?
P4 Cu2 H3 131.4 . . ?
Cu3 Cu2 H3 39.1 . . ?
Cu1 Cu2 H3 91.5 . . ?
Cu5 Cu2 H3 86.9 . . ?
Cu6 Cu2 H3 30.3 . . ?
H1 Cu2 H3 82.3 . . ?
H2 Cu2 H3 115.1 . . ?
P7 Cu3 Cu2 137.09(4) . . ?
P7 Cu3 Cu1 157.66(4) . . ?
Cu2 Cu3 Cu1 60.71(2) . . ?
P7 Cu3 Cu6 104.07(4) . . ?
Cu2 Cu3 Cu6 69.63(3) . . ?
Cu1 Cu3 Cu6 95.09(3) . . ?
P7 Cu3 Cu4 123.89(5) . . ?
Cu2 Cu3 Cu4 89.52(4) . . ?
Cu1 Cu3 Cu4 58.34(2) . . ?
Cu6 Cu3 Cu4 57.40(2) . . ?
P7 Cu3 H1 127.3 . . ?
Cu2 Cu3 H1 46.4 . . ?
Cu1 Cu3 H1 49.8 . . ?
Cu6 Cu3 H1 115.3 . . ?
Cu4 Cu3 H1 106.8 . . ?
P7 Cu3 H3 98.0 . . ?
Cu2 Cu3 H3 53.6 . . ?
Cu1 Cu3 H3 104.4 . . ?
Cu6 Cu3 H3 31.8 . . ?
Cu4 Cu3 H3 87.1 . . ?
H1 Cu3 H3 97.8 . . ?
P7 Cu3 H4 129.2 . . ?
Cu2 Cu3 H4 93.5 . . ?
Cu1 Cu3 H4 39.5 . . ?
Cu6 Cu3 H4 87.0 . . ?
Cu4 Cu3 H4 30.6 . . ?
H1 Cu3 H4 87.9 . . ?
H3 Cu3 H4 113.7 . . ?
P9 Cu4 P2 107.40(5) . . ?
P9 Cu4 Cu1 141.04(4) . . ?
P2 Cu4 Cu1 81.76(4) . . ?
P9 Cu4 Cu6 96.98(4) . . ?
P2 Cu4 Cu6 151.39(4) . . ?
Cu1 Cu4 Cu6 88.70(3) . . ?
P9 Cu4 Cu5 148.28(4) . . ?
P2 Cu4 Cu5 91.92(3) . . ?
Cu1 Cu4 Cu5 65.05(4) . . ?
Cu6 Cu4 Cu5 59.72(2) . . ?
P9 Cu4 Cu3 101.80(4) . . ?
P2 Cu4 Cu3 130.12(4) . . ?
Cu1 Cu4 Cu3 51.17(2) . . ?
Cu6 Cu4 Cu3 55.48(3) . . ?
Cu5 Cu4 Cu3 83.07(4) . . ?
P9 Cu4 H4 108.7 . . ?
P2 Cu4 H4 97.1 . . ?
Cu1 Cu4 H4 32.6 . . ?
Cu6 Cu4 H4 88.8 . . ?
Cu5 Cu4 H4 93.0 . . ?
Cu3 Cu4 H4 34.4 . . ?
P9 Cu4 H5 113.4 . . ?
P2 Cu4 H5 110.2 . . ?
Cu1 Cu4 H5 97.5 . . ?
Cu6 Cu4 H5 44.3 . . ?
Cu5 Cu4 H5 35.0 . . ?
Cu3 Cu4 H5 93.4 . . ?
H4 Cu4 H5 118.4 . . ?
P3 Cu5 P5 108.10(5) . . ?
P3 Cu5 Cu2 137.41(4) . . ?
P5 Cu5 Cu2 82.67(5) . . ?
P3 Cu5 Cu6 149.88(4) . . ?
P5 Cu5 Cu6 91.63(4) . . ?
Cu2 Cu5 Cu6 65.94(2) . . ?
P3 Cu5 Cu4 95.82(4) . . ?
P5 Cu5 Cu4 150.89(4) . . ?
Cu2 Cu5 Cu4 90.94(4) . . ?
Cu6 Cu5 Cu4 60.100(19) . . ?
P3 Cu5 Cu1 97.50(4) . . ?
P5 Cu5 Cu1 132.57(4) . . ?
Cu2 Cu5 Cu1 52.68(3) . . ?
Cu6 Cu5 Cu1 84.48(2) . . ?
Cu4 Cu5 Cu1 56.88(2) . . ?
P3 Cu5 H2 104.8 . . ?
P5 Cu5 H2 96.5 . . ?
Cu2 Cu5 H2 32.7 . . ?
Cu6 Cu5 H2 95.0 . . ?
Cu4 Cu5 H2 93.1 . . ?
Cu1 Cu5 H2 37.4 . . ?
P3 Cu5 H5 106.0 . . ?
P5 Cu5 H5 116.2 . . ?
Cu2 Cu5 H5 105.2 . . ?
Cu6 Cu5 H5 43.9 . . ?
Cu4 Cu5 H5 38.5 . . ?
Cu1 Cu5 H5 92.9 . . ?
H2 Cu5 H5 124.0 . . ?
P6 Cu6 P8 109.21(5) . . ?
P6 Cu6 Cu3 146.71(4) . . ?
P8 Cu6 Cu3 81.74(4) . . ?
P6 Cu6 Cu5 93.43(4) . . ?
P8 Cu6 Cu5 150.60(4) . . ?
Cu3 Cu6 Cu5 89.54(3) . . ?
P6 Cu6 Cu4 140.90(4) . . ?
P8 Cu6 Cu4 90.69(4) . . ?
Cu3 Cu6 Cu4 67.12(2) . . ?
Cu5 Cu6 Cu4 60.18(2) . . ?
P6 Cu6 Cu2 103.84(5) . . ?
P8 Cu6 Cu2 130.81(4) . . ?
Cu3 Cu6 Cu2 51.82(2) . . ?
Cu5 Cu6 Cu2 56.26(2) . . ?
Cu4 Cu6 Cu2 85.64(3) . . ?
P6 Cu6 H3 115.5 . . ?
P8 Cu6 H3 92.8 . . ?
Cu3 Cu6 H3 31.2 . . ?
Cu5 Cu6 H3 94.0 . . ?
Cu4 Cu6 H3 96.0 . . ?
Cu2 Cu6 H3 39.3 . . ?
P6 Cu6 H5 101.2 . . ?
P8 Cu6 H5 118.0 . . ?
Cu3 Cu6 H5 100.7 . . ?
Cu5 Cu6 H5 36.3 . . ?
Cu4 Cu6 H5 40.3 . . ?
Cu2 Cu6 H5 89.1 . . ?
H3 Cu6 H5 120.5 . . ?
C9 P1 C3 102.7(2) . . ?
C9 P1 C1 104.5(2) . . ?
C3 P1 C1 102.7(2) . . ?
C9 P1 Cu1 121.58(18) . . ?
C3 P1 Cu1 115.46(17) . . ?
C1 P1 Cu1 107.90(15) . . ?
C15 P2 C2 103.2(2) . . ?
C15 P2 C1 102.2(2) . . ?
C2 P2 C1 103.2(2) . . ?
C15 P2 Cu4 119.91(14) . . ?
C2 P2 Cu4 117.72(15) . . ?
C1 P2 Cu4 108.43(15) . . ?
C21 P3 C27 105.7(2) . . ?
C21 P3 C2 103.4(2) . . ?
C27 P3 C2 103.9(2) . . ?
C21 P3 Cu5 118.93(16) . . ?
C27 P3 Cu5 111.40(15) . . ?
C2 P3 Cu5 112.16(14) . . ?
C35 P4 C41 104.7(2) . . ?
C35 P4 C33 101.0(2) . . ?
C41 P4 C33 103.8(2) . . ?
C35 P4 Cu2 116.90(17) . . ?
C41 P4 Cu2 121.20(16) . . ?
C33 P4 Cu2 106.64(15) . . ?
C47 P5 C33 103.1(2) . . ?
C47 P5 C34 101.7(2) . . ?
C33 P5 C34 102.6(2) . . ?
C47 P5 Cu5 120.54(16) . . ?
C33 P5 Cu5 110.71(16) . . ?
C34 P5 Cu5 116.00(14) . . ?
C59 P6 C34 104.5(2) . . ?
C59 P6 C53 104.4(2) . . ?
C34 P6 C53 101.5(2) . . ?
C59 P6 Cu6 116.25(16) . . ?
C34 P6 Cu6 108.76(16) . . ?
C53 P6 Cu6 119.54(15) . . ?
C67 P7 C73 104.4(2) . . ?
C67 P7 C65 106.6(2) . . ?
C73 P7 C65 101.9(2) . . ?
C67 P7 Cu3 118.78(15) . . ?
C73 P7 Cu3 117.84(15) . . ?
C65 P7 Cu3 105.55(15) . . ?
C79 P8 C65 101.2(2) . . ?
C79 P8 C66 103.7(2) . . ?
C65 P8 C66 101.6(2) . . ?
C79 P8 Cu6 117.84(15) . . ?
C65 P8 Cu6 111.41(16) . . ?
C66 P8 Cu6 118.64(14) . . ?
C85 P9 C91 103.8(2) . . ?
C85 P9 C66 104.5(2) . . ?
C91 P9 C66 101.7(2) . . ?
C85 P9 Cu4 119.75(15) . . ?
C91 P9 Cu4 115.74(15) . . ?
C66 P9 Cu4 109.41(15) . . ?
F8 P10 F7 133.3(16) . . ?
F8 P10 F9 90.5(14) . . ?
F7 P10 F9 136.2(14) . . ?
F5 P10 F6 123.6(15) . . ?
F8 P10 F1 87.6(6) . . ?
F5 P10 F1 88.6(7) . . ?
F7 P10 F1 91.4(8) . . ?
F9 P10 F1 89.2(7) . . ?
F6 P10 F1 87.1(9) . . ?
F8 P10 F2 92.9(6) . . ?
F5 P10 F2 91.3(7) . . ?
F7 P10 F2 88.0(8) . . ?
F9 P10 F2 91.1(7) . . ?
F6 P10 F2 92.5(9) . . ?
F1 P10 F2 179.4(4) . . ?
F5 P10 F3 178.7(14) . . ?
F6 P10 F3 55.6(11) . . ?
F1 P10 F3 92.4(8) . . ?
F2 P10 F3 87.7(8) . . ?
F5 P10 F4 91.4(14) . . ?
F6 P10 F4 144.9(13) . . ?
F1 P10 F4 92.2(6) . . ?
F2 P10 F4 88.4(6) . . ?
F3 P10 F4 89.4(11) . . ?
F8 P10 F10 177.4(11) . . ?
F7 P10 F10 47.9(9) . . ?
F9 P10 F10 88.3(12) . . ?
F1 P10 F10 90.1(6) . . ?
F2 P10 F10 89.4(6) . . ?
F6 F3 P10 61.7(8) . . ?
F3 F6 P10 62.7(9) . . ?
F10 F7 P10 69.5(10) . . ?
F7 F10 P10 62.6(9) . . ?
C98 O1 C97 120.6(18) . . ?
P1 C1 P2 108.9(2) . . ?
P1 C1 H1A 109.9 . . ?
P2 C1 H1A 109.9 . . ?
P1 C1 H1B 109.9 . . ?
P2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
P2 C2 P3 111.1(2) . . ?
P2 C2 H2A 109.4 . . ?
P3 C2 H2A 109.4 . . ?
P2 C2 H2B 109.4 . . ?
P3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 P1 122.7(4) . . ?
C4 C3 P1 118.3(4) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.7(6) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C14 118.4(5) . . ?
C10 C9 P1 116.8(4) . . ?
C14 C9 P1 124.7(4) . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.8(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 118.5(5) . . ?
C16 C15 P2 121.3(4) . . ?
C20 C15 P2 119.8(4) . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.3(6) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C26 C21 C22 119.7(5) . . ?
C26 C21 P3 117.7(4) . . ?
C22 C21 P3 122.6(4) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 119.1(5) . . ?
C32 C27 P3 120.3(4) . . ?
C28 C27 P3 119.7(4) . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.7(6) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
P5 C33 P4 109.7(2) . . ?
P5 C33 H33A 109.7 . . ?
P4 C33 H33A 109.7 . . ?
P5 C33 H33B 109.7 . . ?
P4 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
P6 C34 P5 110.4(2) . . ?
P6 C34 H34A 109.6 . . ?
P5 C34 H34A 109.6 . . ?
P6 C34 H34B 109.6 . . ?
P5 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C40 118.0(5) . . ?
C36 C35 P4 124.3(5) . . ?
C40 C35 P4 117.7(4) . . ?
C37 C36 C35 119.5(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.5(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 121.6(6) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?
C46 C41 C42 119.4(5) . . ?
C46 C41 P4 123.9(4) . . ?
C42 C41 P4 116.7(4) . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.1(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C47 C48 117.9(5) . . ?
C52 C47 P5 124.8(4) . . ?
C48 C47 P5 117.3(4) . . ?
C47 C48 C49 121.1(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 120.0(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 121.0(6) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C47 C52 C51 120.4(6) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C58 119.2(5) . . ?
C54 C53 P6 122.9(4) . . ?
C58 C53 P6 117.8(4) . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.9(6) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C53 120.6(6) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C60 C59 C64 117.9(5) . . ?
C60 C59 P6 118.2(4) . . ?
C64 C59 P6 123.8(4) . . ?
C59 C60 C61 121.2(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C62 119.3(6) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 120.3(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
P8 C65 P7 109.9(2) . . ?
P8 C65 H65A 109.7 . . ?
P7 C65 H65A 109.7 . . ?
P8 C65 H65B 109.7 . . ?
P7 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
P9 C66 P8 112.5(2) . . ?
P9 C66 H66A 109.1 . . ?
P8 C66 H66A 109.1 . . ?
P9 C66 H66B 109.1 . . ?
P8 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C72 118.8(4) . . ?
C68 C67 P7 125.1(4) . . ?
C72 C67 P7 116.1(4) . . ?
C69 C68 C67 120.1(5) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.3(5) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.9(5) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 119.5(5) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C71 C72 C67 120.5(5) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C78 C73 C74 118.8(5) . . ?
C78 C73 P7 122.8(4) . . ?
C74 C73 P7 118.3(4) . . ?
C75 C74 C73 120.1(5) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.9(6) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C77 119.6(5) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 119.9(5) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 120.7(5) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C84 118.4(4) . . ?
C80 C79 P8 119.9(4) . . ?
C84 C79 P8 121.6(4) . . ?
C79 C80 C81 120.5(5) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C82 120.7(6) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C83 C82 C81 119.1(5) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 120.6(5) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C79 120.5(5) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C90 C85 C86 119.2(5) . . ?
C90 C85 P9 118.0(4) . . ?
C86 C85 P9 122.7(4) . . ?
C87 C86 C85 120.1(5) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.0(5) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C89 C88 C87 120.1(6) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.4(6) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C85 C90 C89 120.2(5) . . ?
C85 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C92 C91 C96 119.0(4) . . ?
C92 C91 P9 117.3(4) . . ?
C96 C91 P9 123.5(4) . . ?
C91 C92 C93 120.5(5) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C94 C93 C92 119.9(5) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 120.4(5) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.4(5) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 119.8(5) . . ?
C91 C96 H96 120.1 . . ?
C95 C96 H96 120.1 . . ?
C100 C97 O1 116(2) . . ?
C100 C97 H97A 108.2 . . ?
O1 C97 H97A 108.2 . . ?
C100 C97 H97B 108.2 . . ?
O1 C97 H97B 108.2 . . ?
H97A C97 H97B 107.3 . . ?
O1 C98 C99 110.7(17) . . ?
O1 C98 H98A 109.5 . . ?
C99 C98 H98A 109.5 . . ?
O1 C98 H98B 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 120.0 . . ?
C97 C100 H10B 120.0 . . ?
H10A C100 H10B 120.0 . . ?
O6 C102 C118 119.6(13) . . ?
O6 C102 C117 124.5(12) . . ?
C118 C102 C117 115.7(11) . . ?
C104 C103 H10C 109.5 . . ?
C104 C103 H10D 109.5 . . ?
H10C C103 H10D 109.5 . . ?
C104 C103 H10E 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
O7 C104 C120 123.5(18) . . ?
O7 C104 C103 116.4(17) . . ?
C120 C104 C103 120.2(15) . . ?
C116 C105 H10F 109.5 . . ?
C116 C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C116 C105 H10H 109.5 . . ?
H10F C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C116 C106 H10I 109.5 . . ?
C116 C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C116 C106 H10K 109.5 . . ?
H10I C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
O4 C107 C109 123.4(9) . . ?
O4 C107 C108 120.4(10) . . ?
C109 C107 C108 116.1(10) . . ?
C107 C108 H10L 109.5 . . ?
C107 C108 H10M 109.5 . . ?
H10L C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10L C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
C107 C109 H10P 109.5 . . ?
H10O C109 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
H10O C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O2 C111 C110 123.6(12) . . ?
O2 C111 C112 122.7(12) . . ?
C110 C111 C112 113.7(12) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O5 C113 C115 122.9(10) . . ?
O5 C113 C114 121.7(9) . . ?
C115 C113 C114 115.4(9) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
O3 C116 C105 122.6(7) . . ?
O3 C116 C106 121.5(8) . . ?
C105 C116 C106 115.9(7) . . ?
C102 C117 H11M 109.5 . . ?
C102 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C102 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C102 C118 H11P 109.5 . . ?
C102 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C102 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C104 C120 H12A 109.5 . . ?
C104 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C104 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 P10 F3 F6 84.8(12) . . . . ?
F2 P10 F3 F6 -94.6(12) . . . . ?
F4 P10 F3 F6 177.0(13) . . . . ?
F5 P10 F6 F3 178.7(12) . . . . ?
F1 P10 F6 F3 -94.9(11) . . . . ?
F2 P10 F6 F3 85.5(11) . . . . ?
F4 P10 F6 F3 -5(2) . . . . ?
F8 P10 F7 F10 176.9(10) . . . . ?
F9 P10 F7 F10 -1.5(19) . . . . ?
F1 P10 F7 F10 88.9(10) . . . . ?
F2 P10 F7 F10 -91.0(10) . . . . ?
F9 P10 F10 F7 179.0(13) . . . . ?
F1 P10 F10 F7 -91.8(11) . . . . ?
F2 P10 F10 F7 87.8(11) . . . . ?
C9 P1 C1 P2 -106.3(3) . . . . ?
C3 P1 C1 P2 146.8(2) . . . . ?
Cu1 P1 C1 P2 24.4(3) . . . . ?
C15 P2 C1 P1 173.7(2) . . . . ?
C2 P2 C1 P1 66.9(3) . . . . ?
Cu4 P2 C1 P1 -58.7(2) . . . . ?
C15 P2 C2 P3 111.2(3) . . . . ?
C1 P2 C2 P3 -142.7(2) . . . . ?
Cu4 P2 C2 P3 -23.4(3) . . . . ?
C21 P3 C2 P2 -92.5(3) . . . . ?
C27 P3 C2 P2 157.3(2) . . . . ?
Cu5 P3 C2 P2 36.9(3) . . . . ?
C9 P1 C3 C8 -77.9(5) . . . . ?
C1 P1 C3 C8 30.4(5) . . . . ?
Cu1 P1 C3 C8 147.5(5) . . . . ?
C9 P1 C3 C4 104.4(4) . . . . ?
C1 P1 C3 C4 -147.3(4) . . . . ?
Cu1 P1 C3 C4 -30.2(5) . . . . ?
C8 C3 C4 C5 1.3(8) . . . . ?
P1 C3 C4 C5 179.1(4) . . . . ?
C3 C4 C5 C6 -2.3(9) . . . . ?
C4 C5 C6 C7 0.9(10) . . . . ?
C5 C6 C7 C8 1.5(11) . . . . ?
C4 C3 C8 C7 1.1(9) . . . . ?
P1 C3 C8 C7 -176.6(5) . . . . ?
C6 C7 C8 C3 -2.5(11) . . . . ?
C3 P1 C9 C10 -105.3(5) . . . . ?
C1 P1 C9 C10 147.8(4) . . . . ?
Cu1 P1 C9 C10 25.6(5) . . . . ?
C3 P1 C9 C14 72.8(6) . . . . ?
C1 P1 C9 C14 -34.1(6) . . . . ?
Cu1 P1 C9 C14 -156.2(5) . . . . ?
C14 C9 C10 C11 0.0(9) . . . . ?
P1 C9 C10 C11 178.3(5) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C10 C11 C12 C13 1.1(12) . . . . ?
C11 C12 C13 C14 -1.8(13) . . . . ?
C10 C9 C14 C13 -0.7(10) . . . . ?
P1 C9 C14 C13 -178.9(6) . . . . ?
C12 C13 C14 C9 1.7(13) . . . . ?
C2 P2 C15 C16 -40.5(4) . . . . ?
C1 P2 C15 C16 -147.4(4) . . . . ?
Cu4 P2 C15 C16 92.8(4) . . . . ?
C2 P2 C15 C20 146.3(4) . . . . ?
C1 P2 C15 C20 39.4(4) . . . . ?
Cu4 P2 C15 C20 -80.4(4) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
P2 C15 C16 C17 -172.7(4) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
C18 C19 C20 C15 -0.3(10) . . . . ?
C16 C15 C20 C19 -0.2(8) . . . . ?
P2 C15 C20 C19 173.2(5) . . . . ?
C27 P3 C21 C26 -149.3(4) . . . . ?
C2 P3 C21 C26 101.8(4) . . . . ?
Cu5 P3 C21 C26 -23.3(4) . . . . ?
C27 P3 C21 C22 28.8(5) . . . . ?
C2 P3 C21 C22 -80.0(5) . . . . ?
Cu5 P3 C21 C22 154.9(4) . . . . ?
C26 C21 C22 C23 2.5(9) . . . . ?
P3 C21 C22 C23 -175.6(5) . . . . ?
C21 C22 C23 C24 -4.4(11) . . . . ?
C22 C23 C24 C25 2.9(13) . . . . ?
C23 C24 C25 C26 0.5(12) . . . . ?
C24 C25 C26 C21 -2.5(9) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
P3 C21 C26 C25 179.2(4) . . . . ?
C21 P3 C27 C32 -147.9(4) . . . . ?
C2 P3 C27 C32 -39.3(5) . . . . ?
Cu5 P3 C27 C32 81.6(4) . . . . ?
C21 P3 C27 C28 43.0(4) . . . . ?
C2 P3 C27 C28 151.5(4) . . . . ?
Cu5 P3 C27 C28 -87.6(4) . . . . ?
C32 C27 C28 C29 0.8(8) . . . . ?
P3 C27 C28 C29 170.1(4) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C28 C29 C30 C31 1.3(9) . . . . ?
C29 C30 C31 C32 -1.9(9) . . . . ?
C28 C27 C32 C31 -1.5(8) . . . . ?
P3 C27 C32 C31 -170.7(4) . . . . ?
C30 C31 C32 C27 2.0(9) . . . . ?
C47 P5 C33 P4 172.9(2) . . . . ?
C34 P5 C33 P4 67.5(3) . . . . ?
Cu5 P5 C33 P4 -56.9(3) . . . . ?
C35 P4 C33 P5 150.9(3) . . . . ?
C41 P4 C33 P5 -100.8(3) . . . . ?
Cu2 P4 C33 P5 28.3(3) . . . . ?
C59 P6 C34 P5 -78.0(3) . . . . ?
C53 P6 C34 P5 173.7(2) . . . . ?
Cu6 P6 C34 P5 46.8(3) . . . . ?
C47 P5 C34 P6 106.6(3) . . . . ?
C33 P5 C34 P6 -146.9(2) . . . . ?
Cu5 P5 C34 P6 -26.1(3) . . . . ?
C41 P4 C35 C36 -4.0(6) . . . . ?
C33 P4 C35 C36 103.6(5) . . . . ?
Cu2 P4 C35 C36 -141.2(5) . . . . ?
C41 P4 C35 C40 178.2(4) . . . . ?
C33 P4 C35 C40 -74.2(5) . . . . ?
Cu2 P4 C35 C40 41.0(5) . . . . ?
C40 C35 C36 C37 -0.9(10) . . . . ?
P4 C35 C36 C37 -178.7(6) . . . . ?
C35 C36 C37 C38 0.6(13) . . . . ?
C36 C37 C38 C39 -0.6(15) . . . . ?
C37 C38 C39 C40 0.9(13) . . . . ?
C38 C39 C40 C35 -1.3(11) . . . . ?
C36 C35 C40 C39 1.3(9) . . . . ?
P4 C35 C40 C39 179.2(5) . . . . ?
C35 P4 C41 C46 71.2(5) . . . . ?
C33 P4 C41 C46 -34.3(5) . . . . ?
Cu2 P4 C41 C46 -153.9(4) . . . . ?
C35 P4 C41 C42 -110.9(5) . . . . ?
C33 P4 C41 C42 143.6(4) . . . . ?
Cu2 P4 C41 C42 24.0(5) . . . . ?
C46 C41 C42 C43 0.7(9) . . . . ?
P4 C41 C42 C43 -177.3(5) . . . . ?
C41 C42 C43 C44 -0.6(10) . . . . ?
C42 C43 C44 C45 1.1(10) . . . . ?
C43 C44 C45 C46 -1.7(10) . . . . ?
C42 C41 C46 C45 -1.2(9) . . . . ?
P4 C41 C46 C45 176.6(5) . . . . ?
C44 C45 C46 C41 1.8(10) . . . . ?
C33 P5 C47 C52 -21.9(5) . . . . ?
C34 P5 C47 C52 84.2(5) . . . . ?
Cu5 P5 C47 C52 -145.9(5) . . . . ?
C33 P5 C47 C48 157.4(4) . . . . ?
C34 P5 C47 C48 -96.5(4) . . . . ?
Cu5 P5 C47 C48 33.4(4) . . . . ?
C52 C47 C48 C49 0.2(8) . . . . ?
P5 C47 C48 C49 -179.1(4) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C51 0.5(10) . . . . ?
C49 C50 C51 C52 0.3(12) . . . . ?
C48 C47 C52 C51 0.6(10) . . . . ?
P5 C47 C52 C51 179.9(6) . . . . ?
C50 C51 C52 C47 -0.9(12) . . . . ?
C59 P6 C53 C54 15.3(5) . . . . ?
C34 P6 C53 C54 123.7(4) . . . . ?
Cu6 P6 C53 C54 -116.8(4) . . . . ?
C59 P6 C53 C58 -168.7(4) . . . . ?
C34 P6 C53 C58 -60.4(4) . . . . ?
Cu6 P6 C53 C58 59.1(4) . . . . ?
C58 C53 C54 C55 1.8(8) . . . . ?
P6 C53 C54 C55 177.7(4) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C54 C55 C56 C57 -1.2(9) . . . . ?
C55 C56 C57 C58 0.2(9) . . . . ?
C56 C57 C58 C53 1.8(9) . . . . ?
C54 C53 C58 C57 -2.8(8) . . . . ?
P6 C53 C58 C57 -178.9(4) . . . . ?
C34 P6 C59 C60 142.7(4) . . . . ?
C53 P6 C59 C60 -111.1(4) . . . . ?
Cu6 P6 C59 C60 22.9(4) . . . . ?
C34 P6 C59 C64 -36.4(5) . . . . ?
C53 P6 C59 C64 69.8(4) . . . . ?
Cu6 P6 C59 C64 -156.2(4) . . . . ?
C64 C59 C60 C61 -0.5(8) . . . . ?
P6 C59 C60 C61 -179.7(4) . . . . ?
C59 C60 C61 C62 0.9(9) . . . . ?
C60 C61 C62 C63 -0.3(9) . . . . ?
C61 C62 C63 C64 -0.9(9) . . . . ?
C62 C63 C64 C59 1.3(8) . . . . ?
C60 C59 C64 C63 -0.7(7) . . . . ?
P6 C59 C64 C63 178.5(4) . . . . ?
C79 P8 C65 P7 176.1(2) . . . . ?
C66 P8 C65 P7 69.5(3) . . . . ?
Cu6 P8 C65 P7 -57.8(2) . . . . ?
C67 P7 C65 P8 -98.5(3) . . . . ?
C73 P7 C65 P8 152.3(2) . . . . ?
Cu3 P7 C65 P8 28.7(2) . . . . ?
C85 P9 C66 P8 -93.6(3) . . . . ?
C91 P9 C66 P8 158.7(2) . . . . ?
Cu4 P9 C66 P8 35.8(3) . . . . ?
C79 P8 C66 P9 112.9(3) . . . . ?
C65 P8 C66 P9 -142.4(2) . . . . ?
Cu6 P8 C66 P9 -20.0(3) . . . . ?
C73 P7 C67 C68 87.6(5) . . . . ?
C65 P7 C67 C68 -19.9(5) . . . . ?
Cu3 P7 C67 C68 -138.7(4) . . . . ?
C73 P7 C67 C72 -93.5(4) . . . . ?
C65 P7 C67 C72 159.1(4) . . . . ?
Cu3 P7 C67 C72 40.3(4) . . . . ?
C72 C67 C68 C69 -1.0(8) . . . . ?
P7 C67 C68 C69 177.9(4) . . . . ?
C67 C68 C69 C70 -0.1(9) . . . . ?
C68 C69 C70 C71 1.2(10) . . . . ?
C69 C70 C71 C72 -1.1(9) . . . . ?
C70 C71 C72 C67 -0.1(9) . . . . ?
C68 C67 C72 C71 1.1(8) . . . . ?
P7 C67 C72 C71 -178.0(4) . . . . ?
C67 P7 C73 C78 9.8(5) . . . . ?
C65 P7 C73 C78 120.6(4) . . . . ?
Cu3 P7 C73 C78 -124.5(4) . . . . ?
C67 P7 C73 C74 -172.9(4) . . . . ?
C65 P7 C73 C74 -62.1(4) . . . . ?
Cu3 P7 C73 C74 52.8(4) . . . . ?
C78 C73 C74 C75 -1.0(8) . . . . ?
P7 C73 C74 C75 -178.4(4) . . . . ?
C73 C74 C75 C76 1.0(9) . . . . ?
C74 C75 C76 C77 -0.4(9) . . . . ?
C75 C76 C77 C78 -0.3(9) . . . . ?
C74 C73 C78 C77 0.4(8) . . . . ?
P7 C73 C78 C77 177.7(4) . . . . ?
C76 C77 C78 C73 0.2(9) . . . . ?
C65 P8 C79 C80 -153.9(4) . . . . ?
C66 P8 C79 C80 -48.9(4) . . . . ?
Cu6 P8 C79 C80 84.4(4) . . . . ?
C65 P8 C79 C84 30.5(4) . . . . ?
C66 P8 C79 C84 135.4(4) . . . . ?
Cu6 P8 C79 C84 -91.2(4) . . . . ?
C84 C79 C80 C81 -3.8(8) . . . . ?
P8 C79 C80 C81 -179.6(5) . . . . ?
C79 C80 C81 C82 0.6(10) . . . . ?
C80 C81 C82 C83 1.8(10) . . . . ?
C81 C82 C83 C84 -1.0(9) . . . . ?
C82 C83 C84 C79 -2.2(8) . . . . ?
C80 C79 C84 C83 4.6(7) . . . . ?
P8 C79 C84 C83 -179.7(4) . . . . ?
C91 P9 C85 C90 -122.0(4) . . . . ?
C66 P9 C85 C90 131.8(4) . . . . ?
Cu4 P9 C85 C90 8.9(5) . . . . ?
C91 P9 C85 C86 61.2(5) . . . . ?
C66 P9 C85 C86 -45.0(5) . . . . ?
Cu4 P9 C85 C86 -167.9(3) . . . . ?
C90 C85 C86 C87 -0.7(8) . . . . ?
P9 C85 C86 C87 176.0(4) . . . . ?
C85 C86 C87 C88 -0.2(9) . . . . ?
C86 C87 C88 C89 2.1(11) . . . . ?
C87 C88 C89 C90 -3.2(11) . . . . ?
C86 C85 C90 C89 -0.4(8) . . . . ?
P9 C85 C90 C89 -177.3(5) . . . . ?
C88 C89 C90 C85 2.3(10) . . . . ?
C85 P9 C91 C92 -176.5(4) . . . . ?
C66 P9 C91 C92 -68.3(4) . . . . ?
Cu4 P9 C91 C92 50.2(4) . . . . ?
C85 P9 C91 C96 8.8(4) . . . . ?
C66 P9 C91 C96 117.1(4) . . . . ?
Cu4 P9 C91 C96 -124.5(4) . . . . ?
C96 C91 C92 C93 -2.6(7) . . . . ?
P9 C91 C92 C93 -177.6(4) . . . . ?
C91 C92 C93 C94 1.5(9) . . . . ?
C92 C93 C94 C95 0.2(9) . . . . ?
C93 C94 C95 C96 -0.5(9) . . . . ?
C92 C91 C96 C95 2.2(7) . . . . ?
P9 C91 C96 C95 176.8(4) . . . . ?
C94 C95 C96 C91 -0.7(8) . . . . ?
C98 O1 C97 C100 168(2) . . . . ?
C97 O1 C98 C99 -159(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_[Cu4H3(dpmp)3](PF6)
_database_code_depnum_ccdc_archive 'CCDC 1921689'
loop_
_audit_author_name
_audit_author_address
'Takayuki Nakajima'
;Nara Womens University
Japan
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C100 H98 Cu4 F6 O P10'
_chemical_formula_moiety         'C100 H98 Cu4 F6 O P10'
_chemical_formula_weight         1993.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.253(4)
_cell_length_b                   18.473(5)
_cell_length_c                   19.975(5)
_cell_angle_alpha                88.374(9)
_cell_angle_beta                 84.608(8)
_cell_angle_gamma                88.776(11)
_cell_volume                     4866(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14076
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052.00
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            60694
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             22182
_reflns_number_gt                17066
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.2019
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22182
_refine_ls_number_parameters     1198
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1299P)²+7.7446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.76
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.65078(4) 0.15522(3) 0.69961(2) 0.03380(13) Uani 1 1 d . . . . .
Cu2 Cu 0.81023(4) 0.14615(3) 0.77246(2) 0.03465(13) Uani 1 1 d . . . . .
Cu3 Cu 0.67319(4) 0.24954(3) 0.80258(2) 0.03637(13) Uani 1 1 d . . . . .
Cu4 Cu 0.77584(4) 0.26804(3) 0.69406(2) 0.03518(13) Uani 1 1 d . . . . .
P1 P 0.48675(8) 0.13371(6) 0.73583(6) 0.0376(2) Uani 1 1 d . . . . .
P2 P 0.57237(9) 0.17201(8) 0.86532(6) 0.0461(3) Uani 1 1 d . . . . .
P3 P 0.76648(10) 0.08720(9) 0.87175(6) 0.0536(4) Uani 1 1 d . . . . .
P4 P 0.70519(8) 0.13042(6) 0.59148(5) 0.0362(2) Uani 1 1 d . . . . .
P5 P 0.88823(8) 0.21699(6) 0.61752(5) 0.0337(2) Uani 1 1 d . . . . .
P6 P 0.97099(8) 0.12703(6) 0.72777(5) 0.0349(2) Uani 1 1 d . . . . .
P7 P 0.65476(8) 0.36877(7) 0.83053(6) 0.0405(2) Uani 1 1 d . . . . .
P8 P 0.77124(8) 0.39086(6) 0.69236(6) 0.0378(2) Uani 1 1 d . . . . .
P9 P 1.00112(10) 0.40186(8) 0.69090(7) 0.0502(3) Uani 1 1 d . . . . .
P10 P 0.73383(16) 0.69572(11) 0.73294(11) 0.0816(6) Uani 1 1 d . . . . .
F1 F 0.6843(6) 0.6917(3) 0.6663(3) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.6642(4) 0.6328(3) 0.7634(3) 0.125(2) Uani 1 1 d . . . . .
F3 F 0.6547(4) 0.7538(3) 0.7604(3) 0.131(2) Uani 1 1 d . . . . .
F4 F 0.8058(4) 0.7583(2) 0.7023(2) 0.1036(16) Uani 1 1 d . . . . .
F5 F 0.8130(4) 0.6366(3) 0.7046(4) 0.136(2) Uani 1 1 d . . . . .
F6 F 0.7868(6) 0.6999(3) 0.8003(3) 0.139(2) Uani 1 1 d . . . . .
O1 O 0.2326(4) 0.7312(3) 0.7601(2) 0.0793(13) Uani 1 1 d . . . . .
C1 C 0.4569(3) 0.1552(3) 0.8257(2) 0.0469(11) Uani 1 1 d . . . . .
C2 C 0.6276(4) 0.0802(4) 0.8753(3) 0.077(2) Uani 1 1 d . . . . .
C3 C 0.4312(4) 0.0442(3) 0.7315(3) 0.0500(11) Uani 1 1 d . . . . .
C4 C 0.4872(5) -0.0102(3) 0.7026(4) 0.0710(17) Uani 1 1 d . . . . .
C5 C 0.4474(7) -0.0779(4) 0.6974(5) 0.098(3) Uani 1 1 d . . . . .
C6 C 0.3461(6) -0.0904(4) 0.7213(5) 0.089(2) Uani 1 1 d . . . . .
C7 C 0.2894(5) -0.0362(3) 0.7492(4) 0.0709(17) Uani 1 1 d . . . . .
C8 C 0.3301(4) 0.0307(3) 0.7552(3) 0.0592(13) Uani 1 1 d . . . . .
C9 C 0.3978(3) 0.1942(3) 0.6956(2) 0.0397(9) Uani 1 1 d . . . . .
C10 C 0.3375(3) 0.1703(3) 0.6478(2) 0.0476(10) Uani 1 1 d . . . . .
C11 C 0.2792(4) 0.2197(4) 0.6135(3) 0.0575(14) Uani 1 1 d . . . . .
C12 C 0.2792(4) 0.2912(4) 0.6266(3) 0.0643(15) Uani 1 1 d . . . . .
C13 C 0.3381(5) 0.3162(3) 0.6737(3) 0.0617(14) Uani 1 1 d . . . . .
C14 C 0.3976(4) 0.2675(3) 0.7077(3) 0.0482(10) Uani 1 1 d . . . . .
C15 C 0.5188(6) 0.1798(5) 0.9509(4) 0.0328(15) Uani 0.6152 1 d . . P A 1
C16 C 0.4421(6) 0.1385(5) 0.9821(4) 0.053(2) Uani 0.6152 1 d . . P A 1
H16 H 0.4116 0.1031 0.9574 0.064 Uiso 0.6152 1 calc R U P A 1
C17 C 0.4086(8) 0.1480(6) 1.0500(5) 0.068(3) Uani 0.6152 1 d . . P A 1
H17 H 0.3557 0.1192 1.0713 0.081 Uiso 0.6152 1 calc R U P A 1
C18 C 0.4525(8) 0.1991(7) 1.0855(4) 0.071(3) Uani 0.6152 1 d . . P A 1
H18 H 0.4294 0.2067 1.1313 0.085 Uiso 0.6152 1 calc R U P A 1
C19 C 0.5303(9) 0.2394(6) 1.0545(5) 0.062(3) Uani 0.6152 1 d . . P A 1
H19 H 0.5622 0.2738 1.0797 0.074 Uiso 0.6152 1 calc R U P A 1
C20 C 0.5632(9) 0.2309(6) 0.9873(6) 0.044(2) Uani 0.6152 1 d . . P A 1
H20 H 0.6160 0.2600 0.9663 0.053 Uiso 0.6152 1 calc R U P A 1
C21 C 0.5285(10) 0.2175(9) 0.9520(6) 0.034(2) Uani 0.3848 1 d . . P A 2
C22 C 0.4294(9) 0.2088(8) 0.9782(6) 0.049(3) Uani 0.3848 1 d . . P A 2
H22 H 0.3847 0.1822 0.9540 0.058 Uiso 0.3848 1 calc R U P A 2
C23 C 0.3943(11) 0.2380(9) 1.0390(7) 0.059(3) Uani 0.3848 1 d . . P A 2
H23 H 0.3255 0.2330 1.0562 0.071 Uiso 0.3848 1 calc R U P A 2
C24 C 0.4626(13) 0.2756(9) 1.0755(6) 0.061(4) Uani 0.3848 1 d . . P A 2
H24 H 0.4396 0.2974 1.1168 0.074 Uiso 0.3848 1 calc R U P A 2
C25 C 0.5591(13) 0.2800(11) 1.0510(7) 0.057(3) Uani 0.3848 1 d . . P A 2
H25 H 0.6059 0.3008 1.0778 0.068 Uiso 0.3848 1 calc R U P A 2
C26 C 0.5951(13) 0.2549(10) 0.9863(9) 0.042(3) Uani 0.3848 1 d . . P A 2
H26 H 0.6624 0.2636 0.9675 0.050 Uiso 0.3848 1 calc R U P A 2
C27 C 0.7748(7) 0.1114(6) 0.9540(4) 0.0412(17) Uani 0.5843 1 d . . P B 3
C28 C 0.8443(11) 0.1677(8) 0.9597(7) 0.056(3) Uani 0.5843 1 d . . P B 3
H28A H 0.8843 0.1879 0.9221 0.067 Uiso 0.5843 1 calc R U P B 3
C29 C 0.8492(13) 0.1912(8) 1.0260(8) 0.089(5) Uani 0.5843 1 d . . P B 3
H29A H 0.8973 0.2266 1.0341 0.107 Uiso 0.5843 1 calc R U P B 3
C30A C 0.788(2) 0.165(2) 1.0776(17) 0.084(7) Uani 0.5843 1 d . . P B 3
H30A H 0.7833 0.1901 1.1187 0.101 Uiso 0.5843 1 calc R U P B 3
C30B C 0.818(3) 0.158(3) 1.072(2) 0.072(9) Uani 0.4157 1 d . . P B 4
H30B H 0.8036 0.1406 1.1173 0.087 Uiso 0.4157 1 calc R U P B 4
C31 C 0.7318(10) 0.1032(8) 1.0746(5) 0.079(4) Uani 0.5843 1 d . . P B 3
H31 H 0.7023 0.0788 1.1139 0.094 Uiso 0.5843 1 calc R U P B 3
C32 C 0.7212(8) 0.0797(6) 1.0117(4) 0.058(2) Uani 0.5843 1 d . . P B 3
H32 H 0.6767 0.0411 1.0065 0.069 Uiso 0.5843 1 calc R U P B 3
C33 C 0.8148(10) 0.1451(10) 0.9510(8) 0.039(3) Uani 0.4157 1 d . . P B 4
C34 C 0.8878(10) 0.1976(7) 0.9391(7) 0.048(3) Uani 0.4157 1 d . . P B 4
H34 H 0.9150 0.2090 0.8944 0.058 Uiso 0.4157 1 calc R U P B 4
C35 C 0.9209(11) 0.2332(8) 0.9927(7) 0.058(3) Uani 0.4157 1 d . . P B 4
H35 H 0.9716 0.2689 0.9857 0.069 Uiso 0.4157 1 calc R U P B 4
C36 C 0.8781(14) 0.2152(10) 1.0571(9) 0.072(4) Uani 0.4157 1 d . . P B 4
H36 H 0.8922 0.2454 1.0926 0.087 Uiso 0.4157 1 calc R U P B 4
C37 C 0.7767(11) 0.1246(8) 1.0136(6) 0.057(3) Uani 0.4157 1 d . . P B 4
H37 H 0.7249 0.0897 1.0202 0.069 Uiso 0.4157 1 calc R U P B 4
C38 C 0.6640(3) 0.1890(3) 0.5233(2) 0.0419(9) Uani 1 1 d . . . . .
C39 C 0.8065(4) -0.0070(4) 0.8800(3) 0.0660(17) Uani 1 1 d . . . . .
C40 C 0.7702(5) -0.0577(4) 0.8377(4) 0.077(2) Uani 1 1 d . . . . .
C41 C 0.8059(7) -0.1290(4) 0.8387(6) 0.108(3) Uani 1 1 d . . . . .
C42 C 0.8758(8) -0.1495(5) 0.8818(7) 0.117(4) Uani 1 1 d . . . . .
C43 C 0.9107(8) -0.1016(6) 0.9251(5) 0.111(4) Uani 1 1 d . . . . .
C44 C 0.8777(5) -0.0285(4) 0.9243(3) 0.083(2) Uani 1 1 d . . . . .
C45 C 1.0024(3) 0.1915(3) 0.6583(2) 0.0412(9) Uani 1 1 d . . . . .
C46 C 0.8442(3) 0.1327(2) 0.5835(2) 0.0374(8) Uani 1 1 d . . . . .
C47 C 0.7187(4) 0.1990(4) 0.4615(2) 0.0571(13) Uani 1 1 d . . . . .
C48 C 0.6802(5) 0.2418(4) 0.4114(3) 0.0651(15) Uani 1 1 d . . . . .
C49 C 0.5860(5) 0.2756(4) 0.4238(3) 0.0639(14) Uani 1 1 d . . . . .
C50 C 0.5304(4) 0.2649(4) 0.4853(3) 0.0608(14) Uani 1 1 d . . . . .
C51 C 0.5697(4) 0.2234(3) 0.5349(2) 0.0481(11) Uani 1 1 d . . . . .
C52 C 0.6878(3) 0.0388(3) 0.5623(3) 0.0510(12) Uani 1 1 d . . . . .
C53 C 0.6354(4) 0.0252(4) 0.5062(3) 0.0666(17) Uani 1 1 d . . . . .
C54 C 0.6195(5) -0.0478(5) 0.4928(5) 0.092(3) Uani 1 1 d . . . . .
C55 C 0.6540(6) -0.1042(4) 0.5303(6) 0.098(3) Uani 1 1 d . . . . .
C56 C 0.7063(5) -0.0907(4) 0.5844(5) 0.084(2) Uani 1 1 d . . . . .
C57 C 0.7223(4) -0.0184(3) 0.6007(3) 0.0599(13) Uani 1 1 d . . . . .
C58 C 0.9410(4) 0.2636(3) 0.5407(2) 0.0432(9) Uani 1 1 d . . . . .
C59 C 1.0308(4) 0.2406(3) 0.5055(3) 0.0561(13) Uani 1 1 d . . . . .
C60 C 1.0673(5) 0.2752(4) 0.4451(3) 0.0693(16) Uani 1 1 d . . . . .
C61 C 1.0141(6) 0.3314(4) 0.4193(3) 0.0745(18) Uani 1 1 d . . . . .
C62 C 0.9231(6) 0.3542(3) 0.4532(3) 0.0724(17) Uani 1 1 d . . . . .
C63 C 0.8883(5) 0.3211(3) 0.5132(3) 0.0556(12) Uani 1 1 d . . . . .
C64 C 1.0068(3) 0.0399(3) 0.6894(2) 0.0419(9) Uani 1 1 d . . . . .
C65 C 0.9427(4) -0.0171(3) 0.7007(3) 0.0557(13) Uani 1 1 d . . . . .
C66 C 0.9636(5) -0.0827(3) 0.6708(4) 0.078(2) Uani 1 1 d . . . . .
C67 C 1.0490(5) -0.0912(4) 0.6276(4) 0.080(2) Uani 1 1 d . . . . .
C68 C 1.1157(5) -0.0361(4) 0.6170(4) 0.080(2) Uani 1 1 d . . . . .
C69 C 1.0956(4) 0.0303(3) 0.6466(3) 0.0603(14) Uani 1 1 d . . . . .
C70 C 1.0662(3) 0.1383(3) 0.7863(2) 0.0426(10) Uani 1 1 d . . . . .
C71 C 1.0738(4) 0.0827(3) 0.8354(3) 0.0577(13) Uani 1 1 d . . . . .
C72 C 1.1328(5) 0.0919(4) 0.8869(3) 0.0697(17) Uani 1 1 d . . . . .
C73 C 1.1830(4) 0.1550(5) 0.8931(3) 0.0737(19) Uani 1 1 d . . . . .
C74 C 1.1793(5) 0.2085(4) 0.8448(3) 0.0714(17) Uani 1 1 d . . . . .
C75 C 1.1217(4) 0.2000(3) 0.7901(3) 0.0570(13) Uani 1 1 d . . . . .
C76 C 0.7446(4) 0.4253(3) 0.7778(2) 0.0462(10) Uani 1 1 d . . . . .
C77 C 0.8851(3) 0.4408(3) 0.6607(2) 0.0456(10) Uani 1 1 d . . . . .
C78 C 0.5279(3) 0.4082(3) 0.8247(2) 0.0431(10) Uani 1 1 d . . . . .
C79 C 0.5064(5) 0.4685(3) 0.7860(3) 0.0643(15) Uani 1 1 d . . . . .
C80 C 0.4059(6) 0.4904(4) 0.7807(4) 0.081(2) Uani 1 1 d . . . . .
C81 C 0.3285(5) 0.4559(4) 0.8156(3) 0.0725(19) Uani 1 1 d . . . . .
C82 C 0.3474(4) 0.3958(4) 0.8550(3) 0.0677(17) Uani 1 1 d . . . . .
C83 C 0.4472(4) 0.3725(3) 0.8581(3) 0.0572(13) Uani 1 1 d . . . . .
C84 C 0.6845(4) 0.3954(3) 0.9143(2) 0.0499(11) Uani 1 1 d . . . . .
C85 C 0.7783(4) 0.3741(3) 0.9341(3) 0.0550(13) Uani 1 1 d . . . . .
C86 C 0.8075(4) 0.3936(4) 0.9957(3) 0.0687(17) Uani 1 1 d . . . . .
C87 C 0.7416(5) 0.4293(5) 1.0398(3) 0.081(2) Uani 1 1 d . . . . .
C88 C 0.6483(5) 0.4510(5) 1.0214(4) 0.096(3) Uani 1 1 d . . . . .
C89 C 0.6197(5) 0.4325(4) 0.9593(3) 0.077(2) Uani 1 1 d . . . . .
C90 C 0.6744(3) 0.4374(3) 0.6469(3) 0.0452(10) Uani 1 1 d . . . . .
C91 C 0.6709(4) 0.5129(3) 0.6412(3) 0.0563(13) Uani 1 1 d . . . . .
C92 C 0.5942(5) 0.5481(3) 0.6097(4) 0.0675(16) Uani 1 1 d . . . . .
C93 C 0.5210(4) 0.5077(4) 0.5837(3) 0.0661(16) Uani 1 1 d . . . . .
C94 C 0.5224(4) 0.4341(4) 0.5898(3) 0.0663(16) Uani 1 1 d . . . . .
C95 C 0.6005(4) 0.3974(3) 0.6208(3) 0.0513(11) Uani 1 1 d . . . . .
C96 C 1.0070(4) 0.4474(4) 0.7705(3) 0.0593(14) Uani 1 1 d . . . . .
C97 C 1.0374(5) 0.4057(5) 0.8238(3) 0.084(2) Uani 1 1 d . . . . .
C98 C 1.0421(6) 0.4377(8) 0.8875(4) 0.114(4) Uani 1 1 d . . . . .
C99 C 1.0135(7) 0.5094(8) 0.8952(5) 0.108(3) Uani 1 1 d . . . . .
C100 C 0.9825(8) 0.5518(5) 0.8421(5) 0.107(3) Uani 1 1 d . . . . .
C101 C 0.9823(6) 0.5195(4) 0.7807(3) 0.0776(19) Uani 1 1 d . . . . .
C102 C 1.0984(3) 0.4481(3) 0.6345(3) 0.0503(11) Uani 1 1 d . . . . .
C103 C 1.1019(4) 0.4341(3) 0.5670(3) 0.0567(12) Uani 1 1 d . . . . .
C104 C 1.1795(4) 0.4602(4) 0.5221(3) 0.0626(14) Uani 1 1 d . . . . .
C105 C 1.2553(5) 0.5001(4) 0.5449(3) 0.0749(18) Uani 1 1 d . . . . .
C106 C 1.2520(5) 0.5146(5) 0.6126(4) 0.079(2) Uani 1 1 d . . . . .
C107 C 1.1739(4) 0.4895(4) 0.6573(3) 0.0631(15) Uani 1 1 d . . . . .
C108 C 0.3067(9) 0.6840(5) 0.7800(6) 0.123(4) Uani 1 1 d . . . . .
C109 C 0.4078(7) 0.7113(7) 0.7735(5) 0.119(4) Uani 1 1 d . . . . .
C110 C 0.1329(8) 0.7056(6) 0.7651(5) 0.109(3) Uani 1 1 d . . . . .
C111 C 0.0628(9) 0.7512(8) 0.7441(7) 0.148(5) Uani 1 1 d . . . . .
H1A H 0.4119 0.1988 0.8292 0.056 Uiso 1 1 d . U . . .
H1B H 0.4205 0.1145 0.8494 0.056 Uiso 1 1 d . U . . .
H2A H 0.6018 0.0585 0.9196 0.091 Uiso 1 1 d . U . . .
H2B H 0.6094 0.0490 0.8396 0.091 Uiso 1 1 d . U . . .
H4 H 0.5566 -0.0024 0.6858 0.086 Uiso 1 1 d . U . . .
H5 H 0.4873 -0.1166 0.6778 0.119 Uiso 1 1 d . U . . .
H6 H 0.3185 -0.1372 0.7168 0.104 Uiso 1 1 d . U . . .
H7 H 0.2206 -0.0445 0.7653 0.085 Uiso 1 1 d . U . . .
H8 H 0.2895 0.0686 0.7760 0.071 Uiso 1 1 d . U . . .
H10 H 0.3355 0.1196 0.6391 0.057 Uiso 1 1 d . U . . .
H10A H 0.3028 0.6390 0.7562 0.141 Uiso 1 1 d . U . . .
H10B H 0.2858 0.6719 0.8297 0.141 Uiso 1 1 d . U . . .
H10C H 0.4530 0.6748 0.7904 0.146 Uiso 1 1 d . U . . .
H10D H 0.4260 0.7227 0.7263 0.146 Uiso 1 1 d . U . . .
H10E H 0.4090 0.7556 0.7998 0.146 Uiso 1 1 d . U . . .
H11 H 0.2396 0.2028 0.5797 0.070 Uiso 1 1 d . U . . .
H11A H 0.1353 0.6604 0.7362 0.134 Uiso 1 1 d . U . . .
H11B H 0.1157 0.6875 0.8117 0.134 Uiso 1 1 d . U . . .
H11C H -0.0029 0.7306 0.7491 0.185 Uiso 0.125 1 d . U P . .
H11D H 0.0621 0.7952 0.7735 0.185 Uiso 1 1 d . U . . .
H11E H 0.0817 0.7681 0.6979 0.185 Uiso 1 1 d . U . . .
H12 H 0.2380 0.3241 0.6033 0.077 Uiso 1 1 d . U . . .
H13 H 0.3381 0.3664 0.6828 0.074 Uiso 1 1 d . U . . .
H14 H 0.4396 0.2849 0.7396 0.058 Uiso 1 1 d . U . . .
H27 H 0.6502 0.2394 0.7143 0.066 Uiso 1 1 d . U . . .
H28 H 0.7266 0.0931 0.7331 0.049 Uiso 1 1 d . U . . .
H29 H 0.7977 0.2304 0.7733 0.066 Uiso 1 1 d . U . . .
H40 H 0.7212 -0.0427 0.8083 0.094 Uiso 1 1 d . U . . .
H41 H 0.7823 -0.1629 0.8088 0.132 Uiso 1 1 d . U . . .
H42 H 0.9000 -0.1981 0.8839 0.136 Uiso 1 1 d . U . . .
H43 H 0.9571 -0.1176 0.9563 0.129 Uiso 1 1 d . U . . .
H44 H 0.9030 0.0048 0.9527 0.098 Uiso 1 1 d . U . . .
H45A H 1.0534 0.1688 0.6251 0.050 Uiso 1 1 d . U . . .
H45B H 1.0328 0.2348 0.6754 0.050 Uiso 1 1 d . U . . .
H46A H 0.8702 0.1290 0.5358 0.044 Uiso 1 1 d . U . . .
H46B H 0.8711 0.0904 0.6087 0.044 Uiso 1 1 d . U . . .
H47 H 0.7834 0.1763 0.4529 0.071 Uiso 1 1 d . U . . .
H48 H 0.7183 0.2497 0.3697 0.078 Uiso 1 1 d . U . . .
H49 H 0.5606 0.3054 0.3898 0.076 Uiso 1 1 d . U . . .
H50 H 0.4646 0.2864 0.4925 0.072 Uiso 1 1 d . U . . .
H51 H 0.5324 0.2177 0.5777 0.059 Uiso 1 1 d . U . . .
H53 H 0.6125 0.0632 0.4793 0.081 Uiso 1 1 d . U . . .
H54 H 0.5832 -0.0580 0.4547 0.107 Uiso 1 1 d . U . . .
H55 H 0.6421 -0.1524 0.5185 0.118 Uiso 1 1 d . U . . .
H56 H 0.7307 -0.1294 0.6110 0.101 Uiso 1 1 d . U . . .
H57 H 0.7576 -0.0088 0.6385 0.073 Uiso 1 1 d . U . . .
H59 H 1.0682 0.2007 0.5229 0.066 Uiso 1 1 d . U . . .
H60 H 1.1292 0.2594 0.4218 0.082 Uiso 1 1 d . U . . .
H61 H 1.0385 0.3556 0.3788 0.089 Uiso 1 1 d . U . . .
H62 H 0.8849 0.3931 0.4352 0.089 Uiso 1 1 d . U . . .
H63 H 0.8268 0.3379 0.5365 0.067 Uiso 1 1 d . U . . .
H65 H 0.8824 -0.0113 0.7302 0.067 Uiso 1 1 d . U . . .
H66 H 0.9189 -0.1220 0.6807 0.096 Uiso 1 1 d . U . . .
H67 H 1.0626 -0.1361 0.6059 0.100 Uiso 1 1 d . U . . .
H68 H 1.1756 -0.0420 0.5872 0.099 Uiso 1 1 d . U . . .
H69 H 1.1415 0.0689 0.6384 0.074 Uiso 1 1 d . U . . .
H71 H 1.0390 0.0387 0.8318 0.070 Uiso 1 1 d . U . . .
H72 H 1.1385 0.0534 0.9196 0.084 Uiso 1 1 d . U . . .
H73 H 1.2193 0.1612 0.9314 0.087 Uiso 1 1 d . U . . .
H74 H 1.2172 0.2513 0.8472 0.085 Uiso 1 1 d . U . . .
H75 H 1.1207 0.2366 0.7563 0.068 Uiso 1 1 d . U . . .
H76A H 0.7162 0.4750 0.7747 0.055 Uiso 1 1 d . U . . .
H76B H 0.8087 0.4271 0.7990 0.055 Uiso 1 1 d . U . . .
H77A H 0.8917 0.4408 0.6109 0.054 Uiso 1 1 d . U . . .
H77B H 0.8772 0.4916 0.6747 0.054 Uiso 1 1 d . U . . .
H79 H 0.5607 0.4950 0.7632 0.077 Uiso 1 1 d . U . . .
H80 H 0.3928 0.5312 0.7530 0.099 Uiso 1 1 d . U . . .
H81 H 0.2609 0.4726 0.8126 0.089 Uiso 1 1 d . U . . .
H82 H 0.2929 0.3708 0.8803 0.080 Uiso 1 1 d . U . . .
H83 H 0.4606 0.3299 0.8851 0.068 Uiso 1 1 d . U . . .
H85 H 0.8239 0.3468 0.9042 0.066 Uiso 1 1 d . U . . .
H86 H 0.8735 0.3799 1.0079 0.083 Uiso 1 1 d . U . . .
H87 H 0.7612 0.4403 1.0826 0.100 Uiso 1 1 d . U . . .
H88 H 0.6019 0.4774 1.0516 0.123 Uiso 1 1 d . U . . .
H89 H 0.5540 0.4482 0.9463 0.096 Uiso 1 1 d . U . . .
H91 H 0.7216 0.5409 0.6585 0.068 Uiso 1 1 d . U . . .
H92 H 0.5920 0.5992 0.6054 0.079 Uiso 1 1 d . U . . .
H93 H 0.4690 0.5320 0.5622 0.080 Uiso 1 1 d . U . . .
H94 H 0.4712 0.4068 0.5724 0.080 Uiso 1 1 d . U . . .
H95 H 0.6024 0.3458 0.6240 0.062 Uiso 1 1 d . U . . .
H97 H 1.0535 0.3565 0.8185 0.101 Uiso 1 1 d . U . . .
H98 H 1.0659 0.4092 0.9231 0.134 Uiso 1 1 d . U . . .
H99 H 1.0155 0.5302 0.9374 0.131 Uiso 1 1 d . U . . .
H100 H 0.9644 0.6004 0.8491 0.138 Uiso 1 1 d . U . . .
H101 H 0.9631 0.5481 0.7439 0.096 Uiso 1 1 d . U . . .
H103 H 1.0505 0.4068 0.5506 0.068 Uiso 1 1 d . U . . .
H104 H 1.1809 0.4501 0.4762 0.075 Uiso 1 1 d . U . . .
H105 H 1.3086 0.5178 0.5149 0.089 Uiso 1 1 d . U . . .
H106 H 1.3041 0.5429 0.6280 0.094 Uiso 1 1 d . U . . .
H107 H 1.1723 0.4997 0.7037 0.075 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2655(13) . ?
Cu1 P4 2.2681(12) . ?
Cu1 Cu2 2.6758(9) . ?
Cu1 Cu4 2.6837(9) . ?
Cu1 Cu3 2.7739(9) . ?
Cu1 H27 1.5894 . ?
Cu1 H28 1.6769 . ?
Cu2 P6 2.2560(13) . ?
Cu2 P3 2.2681(14) . ?
Cu2 Cu3 2.6495(9) . ?
Cu2 Cu4 2.7604(9) . ?
Cu2 H28 1.7493 . ?
Cu2 H29 1.5616 . ?
Cu3 P2 2.2522(15) . ?
Cu3 P7 2.2899(14) . ?
Cu3 Cu4 2.4677(8) . ?
Cu3 H27 1.8337 . ?
Cu3 H29 1.7314 . ?
Cu4 P5 2.2448(12) . ?
Cu4 P8 2.2679(14) . ?
Cu4 H27 1.7649 . ?
Cu4 H29 1.7577 . ?
P1 C9 1.832(5) . ?
P1 C3 1.832(5) . ?
P1 C1 1.853(5) . ?
P2 C15 1.796(7) . ?
P2 C1 1.824(5) . ?
P2 C2 1.846(6) . ?
P2 C21 1.979(14) . ?
P3 C27 1.728(8) . ?
P3 C39 1.815(6) . ?
P3 C2 1.842(6) . ?
P3 C33 2.092(19) . ?
P4 C52 1.833(5) . ?
P4 C38 1.831(5) . ?
P4 C46 1.836(4) . ?
P5 C58 1.826(5) . ?
P5 C45 1.831(4) . ?
P5 C46 1.844(4) . ?
P6 C70 1.818(5) . ?
P6 C45 1.827(5) . ?
P6 C64 1.837(5) . ?
P7 C78 1.830(5) . ?
P7 C76 1.836(5) . ?
P7 C84 1.838(5) . ?
P8 C90 1.827(5) . ?
P8 C77 1.837(5) . ?
P8 C76 1.839(5) . ?
P9 C96 1.828(6) . ?
P9 C77 1.830(5) . ?
P9 C102 1.839(5) . ?
P10 F1 1.544(7) . ?
P10 F3 1.559(6) . ?
P10 F2 1.573(5) . ?
P10 F5 1.577(5) . ?
P10 F6 1.579(6) . ?
P10 F4 1.587(5) . ?
O1 C108 1.378(10) . ?
O1 C110 1.407(10) . ?
C1 H1A 0.9927 . ?
C1 H1B 0.9873 . ?
C2 H2A 0.9950 . ?
C2 H2B 0.9789 . ?
C3 C4 1.346(8) . ?
C3 C8 1.403(7) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9612 . ?
C5 C6 1.403(11) . ?
C5 H5 0.9512 . ?
C6 C7 1.341(10) . ?
C6 H6 0.9568 . ?
C7 C8 1.372(8) . ?
C7 H7 0.9524 . ?
C8 H8 0.9541 . ?
C9 C14 1.382(7) . ?
C9 C10 1.389(6) . ?
C10 C11 1.389(7) . ?
C10 H10 0.9593 . ?
C11 C12 1.354(9) . ?
C11 H11 0.9571 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9499 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9508 . ?
C14 H14 0.9511 . ?
C15 C16 1.375(11) . ?
C15 C20 1.382(13) . ?
C16 C17 1.402(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.378(18) . ?
C21 C26 1.37(2) . ?
C22 C23 1.380(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.42(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.33(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.416(14) . ?
C27 C28 1.418(16) . ?
C28 C29 1.414(17) . ?
C28 H28A 0.9500 . ?
C29 C30A 1.34(4) . ?
C29 H29A 0.9500 . ?
C30A C31 1.38(4) . ?
C30A H30A 0.9500 . ?
C30B C36 1.34(6) . ?
C30B C37 1.50(5) . ?
C30B H30B 0.9500 . ?
C31 C32 1.361(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C37 1.350(19) . ?
C33 C34 1.384(18) . ?
C34 C35 1.382(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C47 1.382(7) . ?
C38 C51 1.392(7) . ?
C39 C44 1.398(9) . ?
C39 C40 1.401(11) . ?
C40 C41 1.390(11) . ?
C40 H40 0.9480 . ?
C41 C42 1.364(15) . ?
C41 H41 0.9550 . ?
C42 C43 1.371(16) . ?
C42 H42 0.9470 . ?
C43 C44 1.410(11) . ?
C43 H43 0.9536 . ?
C44 H44 0.9360 . ?
C45 H45A 0.9953 . ?
C45 H45B 0.9870 . ?
C46 H46A 0.9856 . ?
C46 H46B 0.9935 . ?
C47 C48 1.385(8) . ?
C47 H47 0.9491 . ?
C48 C49 1.388(9) . ?
C48 H48 0.9427 . ?
C49 C50 1.383(8) . ?
C49 H49 0.9444 . ?
C50 C51 1.371(7) . ?
C50 H50 0.9507 . ?
C51 H51 0.9514 . ?
C52 C57 1.382(8) . ?
C52 C53 1.404(7) . ?
C53 C54 1.406(10) . ?
C53 H53 0.9347 . ?
C54 C55 1.362(14) . ?
C54 H54 0.9623 . ?
C55 C56 1.367(13) . ?
C55 H55 0.9487 . ?
C56 C57 1.410(8) . ?
C56 H56 0.9481 . ?
C57 H57 0.9478 . ?
C58 C63 1.387(7) . ?
C58 C59 1.389(7) . ?
C59 C60 1.398(8) . ?
C59 H59 0.9560 . ?
C60 C61 1.360(10) . ?
C60 H60 0.9491 . ?
C61 C62 1.390(10) . ?
C61 H61 0.9473 . ?
C62 C63 1.376(8) . ?
C62 H62 0.9509 . ?
C63 H63 0.9504 . ?
C64 C65 1.366(7) . ?
C64 C69 1.399(6) . ?
C65 C66 1.378(8) . ?
C65 H65 0.9531 . ?
C66 C67 1.366(9) . ?
C66 H66 0.9510 . ?
C67 C68 1.361(9) . ?
C67 H67 0.9528 . ?
C68 C69 1.387(8) . ?
C68 H68 0.9521 . ?
C69 H69 0.9474 . ?
C70 C75 1.378(7) . ?
C70 C71 1.408(7) . ?
C71 C72 1.367(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(11) . ?
C72 H72 0.9570 . ?
C73 C74 1.364(10) . ?
C73 H73 0.9529 . ?
C74 C75 1.405(7) . ?
C74 H74 0.9497 . ?
C75 H75 0.9421 . ?
C76 H76A 0.9886 . ?
C76 H76B 0.9852 . ?
C77 H77A 0.9908 . ?
C77 H77B 0.9877 . ?
C78 C83 1.377(8) . ?
C78 C79 1.377(8) . ?
C79 C80 1.396(9) . ?
C79 H79 0.9523 . ?
C80 C81 1.347(11) . ?
C80 H80 0.9451 . ?
C81 C82 1.373(10) . ?
C81 H81 0.9491 . ?
C82 C83 1.390(7) . ?
C82 H82 0.9610 . ?
C83 H83 0.9640 . ?
C84 C89 1.371(7) . ?
C84 C85 1.385(7) . ?
C85 C86 1.384(7) . ?
C85 H85 0.9544 . ?
C86 C87 1.355(9) . ?
C86 H86 0.9576 . ?
C87 C88 1.371(10) . ?
C87 H87 0.9449 . ?
C88 C89 1.385(8) . ?
C88 H88 0.9555 . ?
C89 H89 0.9679 . ?
C90 C95 1.387(7) . ?
C90 C91 1.396(7) . ?
C91 C92 1.386(7) . ?
C91 H91 0.9527 . ?
C92 C93 1.384(9) . ?
C92 H92 0.9460 . ?
C93 C94 1.361(9) . ?
C93 H93 0.9448 . ?
C94 C95 1.407(8) . ?
C94 H94 0.9514 . ?
C95 H95 0.9529 . ?
C96 C97 1.381(9) . ?
C96 C101 1.380(10) . ?
C97 C98 1.427(12) . ?
C97 H97 0.9351 . ?
C98 C99 1.378(15) . ?
C98 H98 0.9453 . ?
C99 C100 1.388(15) . ?
C99 H99 0.9404 . ?
C100 C101 1.379(10) . ?
C100 H100 0.9359 . ?
C101 H101 0.9453 . ?
C102 C103 1.377(8) . ?
C102 C107 1.389(8) . ?
C103 C104 1.385(8) . ?
C103 H103 0.9434 . ?
C104 C105 1.378(9) . ?
C104 H104 0.9391 . ?
C105 C106 1.382(10) . ?
C105 H105 0.9414 . ?
C106 C107 1.380(9) . ?
C106 H106 0.9534 . ?
C107 H107 0.9491 . ?
C108 C109 1.435(14) . ?
C108 H10A 0.9728 . ?
C108 H10B 1.0238 . ?
C109 H10C 0.9660 . ?
C109 H10D 0.9708 . ?
C109 H10E 0.9867 . ?
C110 C111 1.330(15) . ?
C110 H11A 1.0258 . ?
C110 H11B 0.9873 . ?
C111 H11C 0.9532 . ?
C111 H11D 1.0161 . ?
C111 H11E 0.9771 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P4 118.20(5) . . ?
P1 Cu1 Cu2 127.12(4) . . ?
P4 Cu1 Cu2 108.29(4) . . ?
P1 Cu1 Cu4 136.95(4) . . ?
P4 Cu1 Cu4 89.76(4) . . ?
Cu2 Cu1 Cu4 62.00(2) . . ?
P1 Cu1 Cu3 92.93(4) . . ?
P4 Cu1 Cu3 143.49(4) . . ?
Cu2 Cu1 Cu3 58.15(2) . . ?
Cu4 Cu1 Cu3 53.73(2) . . ?
P1 Cu1 H27 97.9 . . ?
P4 Cu1 H27 112.9 . . ?
Cu2 Cu1 H27 85.4 . . ?
Cu4 Cu1 H27 39.2 . . ?
Cu3 Cu1 H27 38.9 . . ?
P1 Cu1 H28 110.0 . . ?
P4 Cu1 H28 94.8 . . ?
Cu2 Cu1 H28 39.6 . . ?
Cu4 Cu1 H28 98.4 . . ?
Cu3 Cu1 H28 91.4 . . ?
H27 Cu1 H28 124.7 . . ?
P6 Cu2 P3 115.63(5) . . ?
P6 Cu2 Cu3 142.82(4) . . ?
P3 Cu2 Cu3 90.93(4) . . ?
P6 Cu2 Cu1 123.62(4) . . ?
P3 Cu2 Cu1 109.80(4) . . ?
Cu3 Cu2 Cu1 62.78(2) . . ?
P6 Cu2 Cu4 95.34(4) . . ?
P3 Cu2 Cu4 145.11(4) . . ?
Cu3 Cu2 Cu4 54.23(2) . . ?
Cu1 Cu2 Cu4 59.14(2) . . ?
P6 Cu2 H28 110.5 . . ?
P3 Cu2 H28 90.1 . . ?
Cu3 Cu2 H28 94.1 . . ?
Cu1 Cu2 H28 37.7 . . ?
Cu4 Cu2 H28 93.9 . . ?
P6 Cu2 H29 104.3 . . ?
P3 Cu2 H29 115.5 . . ?
Cu3 Cu2 H29 38.7 . . ?
Cu1 Cu2 H29 83.5 . . ?
Cu4 Cu2 H29 36.1 . . ?
H28 Cu2 H29 121.2 . . ?
P2 Cu3 P7 115.59(5) . . ?
P2 Cu3 Cu4 144.81(4) . . ?
P7 Cu3 Cu4 97.49(4) . . ?
P2 Cu3 Cu2 91.92(4) . . ?
P7 Cu3 Cu2 143.06(4) . . ?
Cu4 Cu3 Cu2 65.18(2) . . ?
P2 Cu3 Cu1 84.32(4) . . ?
P7 Cu3 Cu1 142.55(4) . . ?
Cu4 Cu3 Cu1 61.26(2) . . ?
Cu2 Cu3 Cu1 59.07(2) . . ?
P2 Cu3 H27 107.9 . . ?
P7 Cu3 H27 109.9 . . ?
Cu4 Cu3 H27 45.6 . . ?
Cu2 Cu3 H27 81.9 . . ?
Cu1 Cu3 H27 33.0 . . ?
P2 Cu3 H29 124.2 . . ?
P7 Cu3 H29 110.2 . . ?
Cu4 Cu3 H29 45.4 . . ?
Cu2 Cu3 H29 34.3 . . ?
Cu1 Cu3 H29 77.8 . . ?
H27 Cu3 H29 83.6 . . ?
P5 Cu4 P8 115.59(5) . . ?
P5 Cu4 Cu3 145.15(4) . . ?
P8 Cu4 Cu3 97.18(4) . . ?
P5 Cu4 Cu1 93.47(4) . . ?
P8 Cu4 Cu1 140.48(4) . . ?
Cu3 Cu4 Cu1 65.00(2) . . ?
P5 Cu4 Cu2 85.03(4) . . ?
P8 Cu4 Cu2 144.12(4) . . ?
Cu3 Cu4 Cu2 60.59(2) . . ?
Cu1 Cu4 Cu2 58.86(2) . . ?
P5 Cu4 H27 125.0 . . ?
P8 Cu4 H27 106.9 . . ?
Cu3 Cu4 H27 47.9 . . ?
Cu1 Cu4 H27 34.7 . . ?
Cu2 Cu4 H27 79.8 . . ?
P5 Cu4 H29 107.6 . . ?
P8 Cu4 H29 112.8 . . ?
Cu3 Cu4 H29 44.6 . . ?
Cu1 Cu4 H29 80.0 . . ?
Cu2 Cu4 H29 31.5 . . ?
H27 Cu4 H29 84.9 . . ?
C9 P1 C3 103.6(2) . . ?
C9 P1 C1 101.4(2) . . ?
C3 P1 C1 102.2(2) . . ?
C9 P1 Cu1 112.85(14) . . ?
C3 P1 Cu1 122.22(17) . . ?
C1 P1 Cu1 112.09(16) . . ?
C15 P2 C1 99.2(3) . . ?
C15 P2 C2 96.5(3) . . ?
C1 P2 C2 102.8(3) . . ?
C1 P2 C21 106.2(4) . . ?
C2 P2 C21 113.3(5) . . ?
C15 P2 Cu3 128.9(3) . . ?
C1 P2 Cu3 111.33(16) . . ?
C2 P2 Cu3 114.42(18) . . ?
C21 P2 Cu3 108.4(5) . . ?
C27 P3 C39 98.1(4) . . ?
C27 P3 C2 98.1(4) . . ?
C39 P3 C2 102.1(3) . . ?
C39 P3 C33 109.3(5) . . ?
C2 P3 C33 113.3(4) . . ?
C27 P3 Cu2 131.6(4) . . ?
C39 P3 Cu2 117.64(18) . . ?
C2 P3 Cu2 104.35(18) . . ?
C33 P3 Cu2 110.0(4) . . ?
C52 P4 C38 103.7(2) . . ?
C52 P4 C46 99.6(2) . . ?
C38 P4 C46 106.2(2) . . ?
C52 P4 Cu1 118.20(18) . . ?
C38 P4 Cu1 119.46(15) . . ?
C46 P4 Cu1 107.46(13) . . ?
C58 P5 C45 102.1(2) . . ?
C58 P5 C46 101.1(2) . . ?
C45 P5 C46 105.7(2) . . ?
C58 P5 Cu4 123.75(16) . . ?
C45 P5 Cu4 108.49(15) . . ?
C46 P5 Cu4 113.87(14) . . ?
C70 P6 C45 105.8(2) . . ?
C70 P6 C64 103.3(2) . . ?
C45 P6 C64 102.3(2) . . ?
C70 P6 Cu2 114.23(15) . . ?
C45 P6 Cu2 110.27(15) . . ?
C64 P6 Cu2 119.52(15) . . ?
C78 P7 C76 107.5(2) . . ?
C78 P7 C84 102.8(2) . . ?
C76 P7 C84 99.8(2) . . ?
C78 P7 Cu3 115.24(15) . . ?
C76 P7 Cu3 111.01(15) . . ?
C84 P7 Cu3 118.89(19) . . ?
C90 P8 C77 101.3(2) . . ?
C90 P8 C76 102.5(2) . . ?
C77 P8 C76 102.2(2) . . ?
C90 P8 Cu4 118.00(16) . . ?
C77 P8 Cu4 119.52(16) . . ?
C76 P8 Cu4 110.90(17) . . ?
C96 P9 C77 102.4(3) . . ?
C96 P9 C102 102.9(3) . . ?
C77 P9 C102 101.0(2) . . ?
F1 P10 F3 91.9(4) . . ?
F1 P10 F2 89.5(4) . . ?
F3 P10 F2 91.1(3) . . ?
F1 P10 F5 87.5(4) . . ?
F3 P10 F5 179.4(4) . . ?
F2 P10 F5 88.6(3) . . ?
F1 P10 F6 178.8(4) . . ?
F3 P10 F6 88.9(4) . . ?
F2 P10 F6 91.3(3) . . ?
F5 P10 F6 91.7(4) . . ?
F1 P10 F4 90.9(3) . . ?
F3 P10 F4 89.8(3) . . ?
F2 P10 F4 179.0(4) . . ?
F5 P10 F4 90.5(3) . . ?
F6 P10 F4 88.2(3) . . ?
C108 O1 C110 117.0(8) . . ?
P2 C1 P1 110.9(2) . . ?
P2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
P2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.0 . . ?
P3 C2 P2 108.6(4) . . ?
P3 C2 H2A 109.1 . . ?
P2 C2 H2A 109.7 . . ?
P3 C2 H2B 110.0 . . ?
P2 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C8 118.3(5) . . ?
C4 C3 P1 119.5(4) . . ?
C8 C3 P1 122.1(4) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.9(5) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 118.2(4) . . ?
C14 C9 P1 119.3(3) . . ?
C10 C9 P1 122.1(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 121.2(5) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 119.2(8) . . ?
C16 C15 P2 125.9(7) . . ?
C20 C15 P2 114.9(7) . . ?
C15 C16 C17 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.6(9) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.6(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.2(10) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.7(10) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 120.8(13) . . ?
C22 C21 P2 117.8(11) . . ?
C26 C21 P2 121.4(10) . . ?
C23 C22 C21 120.8(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.0(13) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.1(13) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.6(16) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C25 117.3(15) . . ?
C21 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C32 C27 C28 121.0(10) . . ?
C32 C27 P3 125.9(9) . . ?
C28 C27 P3 113.0(8) . . ?
C29 C28 C27 114.4(16) . . ?
C29 C28 H28A 122.8 . . ?
C27 C28 H28A 122.8 . . ?
C30A C29 C28 122(2) . . ?
C30A C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30A C31 124(2) . . ?
C29 C30A H30A 118.2 . . ?
C31 C30A H30A 118.2 . . ?
C36 C30B C37 115(3) . . ?
C36 C30B H30B 122.4 . . ?
C37 C30B H30B 122.4 . . ?
C32 C31 C30A 115.7(17) . . ?
C32 C31 H31 122.1 . . ?
C30A C31 H31 122.1 . . ?
C31 C32 C27 121.7(12) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C37 C33 C34 122.7(16) . . ?
C37 C33 P3 116.4(13) . . ?
C34 C33 P3 120.8(10) . . ?
C33 C34 C35 119.5(15) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 118.2(16) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C30B 125(2) . . ?
C35 C36 H36 117.7 . . ?
C30B C36 H36 117.7 . . ?
C33 C37 C30B 118(2) . . ?
C33 C37 H37 120.8 . . ?
C30B C37 H37 120.8 . . ?
C47 C38 C51 118.9(4) . . ?
C47 C38 P4 124.3(4) . . ?
C51 C38 P4 116.8(3) . . ?
C44 C39 C40 119.7(6) . . ?
C44 C39 P3 121.2(6) . . ?
C40 C39 P3 119.0(5) . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C40 119.5(10) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 121.5(8) . . ?
C43 C42 H42 117.8 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 120.5(9) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 118.4(9) . . ?
C39 C44 H44 120.8 . . ?
C43 C44 H44 120.9 . . ?
P6 C45 P5 110.0(2) . . ?
P6 C45 H45A 109.2 . . ?
P5 C45 H45A 109.8 . . ?
P6 C45 H45B 109.6 . . ?
P5 C45 H45B 110.2 . . ?
H45A C45 H45B 108.0 . . ?
P4 C46 P5 110.7(2) . . ?
P4 C46 H46A 109.7 . . ?
P5 C46 H46A 109.8 . . ?
P4 C46 H46B 109.2 . . ?
P5 C46 H46B 109.4 . . ?
H46A C46 H46B 108.1 . . ?
C38 C47 C48 120.7(5) . . ?
C38 C47 H47 120.0 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C38 120.7(5) . . ?
C50 C51 H51 120.0 . . ?
C38 C51 H51 119.3 . . ?
C57 C52 C53 120.0(5) . . ?
C57 C52 P4 117.3(4) . . ?
C53 C52 P4 122.6(5) . . ?
C52 C53 C54 116.8(7) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 122.2 . . ?
C55 C54 C53 123.3(7) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 117.8 . . ?
C54 C55 C56 119.7(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 120.5 . . ?
C55 C56 C57 119.1(8) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.2 . . ?
C52 C57 C56 121.0(6) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.4 . . ?
C63 C58 C59 117.6(5) . . ?
C63 C58 P5 120.2(4) . . ?
C59 C58 P5 122.0(4) . . ?
C58 C59 C60 121.0(6) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 120.2(6) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 119.7(5) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 120.0(6) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C58 121.5(5) . . ?
C62 C63 H63 119.3 . . ?
C58 C63 H63 119.2 . . ?
C65 C64 C69 118.5(4) . . ?
C65 C64 P6 119.1(3) . . ?
C69 C64 P6 122.4(4) . . ?
C64 C65 C66 121.5(5) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.3 . . ?
C67 C66 C65 119.8(6) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 120.0(6) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 120.8(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C64 119.3(5) . . ?
C68 C69 H69 120.7 . . ?
C64 C69 H69 120.0 . . ?
C75 C70 C71 119.0(5) . . ?
C75 C70 P6 124.4(4) . . ?
C71 C70 P6 116.2(4) . . ?
C72 C71 C70 119.7(6) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 119.7 . . ?
C73 C72 C71 121.4(6) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 119.7(5) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 121.0 . . ?
C73 C74 C75 120.3(6) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 119.8(6) . . ?
C70 C75 H75 120.2 . . ?
C74 C75 H75 120.1 . . ?
P7 C76 P8 112.4(2) . . ?
P7 C76 H76A 109.0 . . ?
P8 C76 H76A 108.8 . . ?
P7 C76 H76B 109.2 . . ?
P8 C76 H76B 109.0 . . ?
H76A C76 H76B 108.3 . . ?
P9 C77 P8 112.8(3) . . ?
P9 C77 H77A 108.8 . . ?
P8 C77 H77A 109.0 . . ?
P9 C77 H77B 109.0 . . ?
P8 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C83 C78 C79 117.3(5) . . ?
C83 C78 P7 117.6(4) . . ?
C79 C78 P7 124.9(4) . . ?
C78 C79 C80 120.2(6) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 120.6 . . ?
C81 C80 C79 121.2(6) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 118.8 . . ?
C80 C81 C82 120.0(5) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C83 118.6(6) . . ?
C81 C82 H82 120.9 . . ?
C83 C82 H82 120.6 . . ?
C78 C83 C82 122.6(6) . . ?
C78 C83 H83 118.7 . . ?
C82 C83 H83 118.8 . . ?
C89 C84 C85 117.9(5) . . ?
C89 C84 P7 124.9(4) . . ?
C85 C84 P7 117.2(3) . . ?
C86 C85 C84 120.7(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.4 . . ?
C87 C86 C85 120.3(5) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 120.0(5) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 H87 120.5 . . ?
C87 C88 C89 119.7(6) . . ?
C87 C88 H88 120.7 . . ?
C89 C88 H88 119.6 . . ?
C84 C89 C88 121.3(6) . . ?
C84 C89 H89 119.1 . . ?
C88 C89 H89 119.6 . . ?
C95 C90 C91 119.7(5) . . ?
C95 C90 P8 119.6(4) . . ?
C91 C90 P8 120.7(4) . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.1 . . ?
C90 C91 H91 120.4 . . ?
C93 C92 C91 119.4(6) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.6 . . ?
C94 C93 C92 120.8(5) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 118.9 . . ?
C93 C94 C95 120.6(5) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 119.2 . . ?
C90 C95 C94 119.0(5) . . ?
C90 C95 H95 120.4 . . ?
C94 C95 H95 120.5 . . ?
C97 C96 C101 118.6(6) . . ?
C97 C96 P9 116.8(6) . . ?
C101 C96 P9 124.6(5) . . ?
C96 C97 C98 119.6(9) . . ?
C96 C97 H97 120.5 . . ?
C98 C97 H97 119.9 . . ?
C99 C98 C97 119.1(8) . . ?
C99 C98 H98 122.0 . . ?
C97 C98 H98 118.9 . . ?
C98 C99 C100 121.8(8) . . ?
C98 C99 H99 119.0 . . ?
C100 C99 H99 119.2 . . ?
C101 C100 C99 117.2(9) . . ?
C101 C100 H100 123.3 . . ?
C99 C100 H100 119.4 . . ?
C100 C101 C96 123.6(8) . . ?
C100 C101 H101 118.1 . . ?
C96 C101 H101 118.3 . . ?
C103 C102 C107 119.0(5) . . ?
C103 C102 P9 117.2(4) . . ?
C107 C102 P9 123.4(4) . . ?
C102 C103 C104 121.0(5) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 119.0 . . ?
C105 C104 C103 120.0(6) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 119.3(6) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.0 . . ?
C107 C106 C105 120.8(6) . . ?
C107 C106 H106 120.3 . . ?
C105 C106 H106 118.9 . . ?
C106 C107 C102 120.0(6) . . ?
C106 C107 H107 120.2 . . ?
C102 C107 H107 119.9 . . ?
O1 C108 C109 115.7(9) . . ?
O1 C108 H10A 108.5 . . ?
C109 C108 H10A 111.5 . . ?
O1 C108 H10B 105.3 . . ?
C109 C108 H10B 109.0 . . ?
H10A C108 H10B 106.2 . . ?
C108 C109 H10C 108.9 . . ?
C108 C109 H10D 107.8 . . ?
H10C C109 H10D 111.4 . . ?
C108 C109 H10E 109.0 . . ?
H10C C109 H10E 110.1 . . ?
H10D C109 H10E 109.7 . . ?
C111 C110 O1 116.1(10) . . ?
C111 C110 H11A 108.2 . . ?
O1 C110 H11A 105.9 . . ?
C111 C110 H11B 112.6 . . ?
O1 C110 H11B 108.1 . . ?
H11A C110 H11B 105.2 . . ?
C110 C111 H11C 111.8 . . ?
C110 C111 H11D 106.5 . . ?
H11C C111 H11D 108.7 . . ?
C110 C111 H11E 110.8 . . ?
H11C C111 H11E 112.0 . . ?
H11D C111 H11E 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 P2 C1 P1 -173.6(4) . . . . ?
C2 P2 C1 P1 -74.7(3) . . . . ?
C21 P2 C1 P1 166.1(5) . . . . ?
Cu3 P2 C1 P1 48.2(3) . . . . ?
C9 P1 C1 P2 -131.1(3) . . . . ?
C3 P1 C1 P2 122.1(3) . . . . ?
Cu1 P1 C1 P2 -10.5(3) . . . . ?
C27 P3 C2 P2 81.3(5) . . . . ?
C39 P3 C2 P2 -178.5(3) . . . . ?
C33 P3 C2 P2 64.0(6) . . . . ?
Cu2 P3 C2 P2 -55.6(4) . . . . ?
C15 P2 C2 P3 -108.3(4) . . . . ?
C1 P2 C2 P3 150.7(3) . . . . ?
C21 P2 C2 P3 -95.1(5) . . . . ?
Cu3 P2 C2 P3 29.9(4) . . . . ?
C9 P1 C3 C4 124.9(5) . . . . ?
C1 P1 C3 C4 -130.0(5) . . . . ?
Cu1 P1 C3 C4 -3.7(6) . . . . ?
C9 P1 C3 C8 -52.7(5) . . . . ?
C1 P1 C3 C8 52.4(5) . . . . ?
Cu1 P1 C3 C8 178.7(4) . . . . ?
C8 C3 C4 C5 -1.3(11) . . . . ?
P1 C3 C4 C5 -178.9(7) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C4 C5 C6 C7 -0.4(15) . . . . ?
C5 C6 C7 C8 -0.7(14) . . . . ?
C6 C7 C8 C3 0.9(11) . . . . ?
C4 C3 C8 C7 0.1(10) . . . . ?
P1 C3 C8 C7 177.7(5) . . . . ?
C3 P1 C9 C14 160.3(4) . . . . ?
C1 P1 C9 C14 54.5(4) . . . . ?
Cu1 P1 C9 C14 -65.6(4) . . . . ?
C3 P1 C9 C10 -26.6(4) . . . . ?
C1 P1 C9 C10 -132.3(4) . . . . ?
Cu1 P1 C9 C10 107.6(4) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
P1 C9 C10 C11 -173.1(4) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C14 0.0(9) . . . . ?
C10 C9 C14 C13 0.7(7) . . . . ?
P1 C9 C14 C13 174.1(4) . . . . ?
C12 C13 C14 C9 -0.8(8) . . . . ?
C1 P2 C15 C16 38.9(8) . . . . ?
C2 P2 C15 C16 -65.2(8) . . . . ?
Cu3 P2 C15 C16 166.0(6) . . . . ?
C1 P2 C15 C20 -143.4(7) . . . . ?
C2 P2 C15 C20 112.5(8) . . . . ?
Cu3 P2 C15 C20 -16.3(8) . . . . ?
C20 C15 C16 C17 0.3(14) . . . . ?
P2 C15 C16 C17 177.9(8) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C16 C17 C18 C19 -1.3(17) . . . . ?
C17 C18 C19 C20 2.0(18) . . . . ?
C18 C19 C20 C15 -1.5(18) . . . . ?
C16 C15 C20 C19 0.3(15) . . . . ?
P2 C15 C20 C19 -177.5(9) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
P2 C21 C22 C23 178.8(11) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 7(3) . . . . ?
C22 C21 C26 C25 4(2) . . . . ?
P2 C21 C26 C25 -174.3(13) . . . . ?
C24 C25 C26 C21 -8(3) . . . . ?
C39 P3 C27 C32 -59.3(7) . . . . ?
C2 P3 C27 C32 44.3(8) . . . . ?
Cu2 P3 C27 C32 161.8(6) . . . . ?
C39 P3 C27 C28 119.7(8) . . . . ?
C2 P3 C27 C28 -136.8(7) . . . . ?
Cu2 P3 C27 C28 -19.3(9) . . . . ?
C32 C27 C28 C29 -3.9(15) . . . . ?
P3 C27 C28 C29 177.1(8) . . . . ?
C27 C28 C29 C30A -4(2) . . . . ?
C28 C29 C30A C31 14(3) . . . . ?
C29 C30A C31 C32 -16(3) . . . . ?
C30A C31 C32 C27 7.4(17) . . . . ?
C28 C27 C32 C31 2.0(15) . . . . ?
P3 C27 C32 C31 -179.1(8) . . . . ?
C37 C33 C34 C35 -3(2) . . . . ?
P3 C33 C34 C35 -177.7(9) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C30B 11(2) . . . . ?
C37 C30B C36 C35 -15(3) . . . . ?
C34 C33 C37 C30B -2(2) . . . . ?
P3 C33 C37 C30B 172.8(14) . . . . ?
C36 C30B C37 C33 11(3) . . . . ?
C52 P4 C38 C47 -72.9(5) . . . . ?
C46 P4 C38 C47 31.5(5) . . . . ?
Cu1 P4 C38 C47 153.0(4) . . . . ?
C52 P4 C38 C51 104.8(4) . . . . ?
C46 P4 C38 C51 -150.8(4) . . . . ?
Cu1 P4 C38 C51 -29.3(4) . . . . ?
C27 P3 C39 C44 -33.3(6) . . . . ?
C2 P3 C39 C44 -133.5(5) . . . . ?
C33 P3 C39 C44 -13.2(6) . . . . ?
Cu2 P3 C39 C44 113.1(4) . . . . ?
C27 P3 C39 C40 151.2(6) . . . . ?
C2 P3 C39 C40 51.0(5) . . . . ?
C33 P3 C39 C40 171.2(6) . . . . ?
Cu2 P3 C39 C40 -62.5(5) . . . . ?
C44 C39 C40 C41 -1.1(9) . . . . ?
P3 C39 C40 C41 174.5(5) . . . . ?
C39 C40 C41 C42 0.8(11) . . . . ?
C40 C41 C42 C43 0.9(14) . . . . ?
C41 C42 C43 C44 -2.3(15) . . . . ?
C40 C39 C44 C43 -0.2(9) . . . . ?
P3 C39 C44 C43 -175.8(5) . . . . ?
C42 C43 C44 C39 2.0(12) . . . . ?
C70 P6 C45 P5 -153.7(2) . . . . ?
C64 P6 C45 P5 98.4(3) . . . . ?
Cu2 P6 C45 P5 -29.7(3) . . . . ?
C58 P5 C45 P6 -167.9(2) . . . . ?
C46 P5 C45 P6 -62.5(3) . . . . ?
Cu4 P5 C45 P6 60.0(2) . . . . ?
C52 P4 C46 P5 -174.5(3) . . . . ?
C38 P4 C46 P5 78.1(3) . . . . ?
Cu1 P4 C46 P5 -50.8(2) . . . . ?
C58 P5 C46 P4 -110.8(2) . . . . ?
C45 P5 C46 P4 143.1(2) . . . . ?
Cu4 P5 C46 P4 24.2(3) . . . . ?
C51 C38 C47 C48 -0.5(9) . . . . ?
P4 C38 C47 C48 177.1(5) . . . . ?
C38 C47 C48 C49 0.5(10) . . . . ?
C47 C48 C49 C50 -1.6(10) . . . . ?
C48 C49 C50 C51 2.7(10) . . . . ?
C49 C50 C51 C38 -2.7(9) . . . . ?
C47 C38 C51 C50 1.6(8) . . . . ?
P4 C38 C51 C50 -176.2(5) . . . . ?
C38 P4 C52 C57 173.8(4) . . . . ?
C46 P4 C52 C57 64.4(4) . . . . ?
Cu1 P4 C52 C57 -51.4(4) . . . . ?
C38 P4 C52 C53 -10.8(5) . . . . ?
C46 P4 C52 C53 -120.2(4) . . . . ?
Cu1 P4 C52 C53 124.0(4) . . . . ?
C57 C52 C53 C54 0.9(8) . . . . ?
P4 C52 C53 C54 -174.4(5) . . . . ?
C52 C53 C54 C55 -1.4(11) . . . . ?
C53 C54 C55 C56 0.5(12) . . . . ?
C54 C55 C56 C57 0.8(11) . . . . ?
C53 C52 C57 C56 0.5(9) . . . . ?
P4 C52 C57 C56 176.0(5) . . . . ?
C55 C56 C57 C52 -1.3(10) . . . . ?
C45 P5 C58 C63 -146.8(4) . . . . ?
C46 P5 C58 C63 104.3(4) . . . . ?
Cu4 P5 C58 C63 -24.6(5) . . . . ?
C45 P5 C58 C59 37.4(5) . . . . ?
C46 P5 C58 C59 -71.5(4) . . . . ?
Cu4 P5 C58 C59 159.6(4) . . . . ?
C63 C58 C59 C60 1.1(8) . . . . ?
P5 C58 C59 C60 177.1(5) . . . . ?
C58 C59 C60 C61 -1.1(10) . . . . ?
C59 C60 C61 C62 -0.2(11) . . . . ?
C60 C61 C62 C63 1.5(11) . . . . ?
C61 C62 C63 C58 -1.5(10) . . . . ?
C59 C58 C63 C62 0.2(8) . . . . ?
P5 C58 C63 C62 -175.8(5) . . . . ?
C70 P6 C64 C65 114.6(4) . . . . ?
C45 P6 C64 C65 -135.7(4) . . . . ?
Cu2 P6 C64 C65 -13.7(5) . . . . ?
C70 P6 C64 C69 -68.1(5) . . . . ?
C45 P6 C64 C69 41.6(5) . . . . ?
Cu2 P6 C64 C69 163.7(4) . . . . ?
C69 C64 C65 C66 -0.3(9) . . . . ?
P6 C64 C65 C66 177.1(6) . . . . ?
C64 C65 C66 C67 -1.5(12) . . . . ?
C65 C66 C67 C68 3.5(13) . . . . ?
C66 C67 C68 C69 -3.7(14) . . . . ?
C67 C68 C69 C64 1.9(12) . . . . ?
C65 C64 C69 C68 0.1(9) . . . . ?
P6 C64 C69 C68 -177.2(6) . . . . ?
C45 P6 C70 C75 23.0(5) . . . . ?
C64 P6 C70 C75 130.1(5) . . . . ?
Cu2 P6 C70 C75 -98.5(4) . . . . ?
C45 P6 C70 C71 -164.6(4) . . . . ?
C64 P6 C70 C71 -57.5(4) . . . . ?
Cu2 P6 C70 C71 74.0(4) . . . . ?
C75 C70 C71 C72 2.3(8) . . . . ?
P6 C70 C71 C72 -170.6(4) . . . . ?
C70 C71 C72 C73 1.7(9) . . . . ?
C71 C72 C73 C74 -3.9(10) . . . . ?
C72 C73 C74 C75 2.0(10) . . . . ?
C71 C70 C75 C74 -4.1(8) . . . . ?
P6 C70 C75 C74 168.1(5) . . . . ?
C73 C74 C75 C70 2.0(10) . . . . ?
C78 P7 C76 P8 -94.1(3) . . . . ?
C84 P7 C76 P8 159.1(3) . . . . ?
Cu3 P7 C76 P8 32.8(3) . . . . ?
C90 P8 C76 P7 90.3(3) . . . . ?
C77 P8 C76 P7 -165.1(3) . . . . ?
Cu4 P8 C76 P7 -36.6(3) . . . . ?
C96 P9 C77 P8 -87.8(3) . . . . ?
C102 P9 C77 P8 166.2(3) . . . . ?
C90 P8 C77 P9 -174.6(3) . . . . ?
C76 P8 C77 P9 79.8(3) . . . . ?
Cu4 P8 C77 P9 -43.0(3) . . . . ?
C76 P7 C78 C83 177.0(4) . . . . ?
C84 P7 C78 C83 -78.2(4) . . . . ?
Cu3 P7 C78 C83 52.7(4) . . . . ?
C76 P7 C78 C79 1.4(5) . . . . ?
C84 P7 C78 C79 106.2(5) . . . . ?
Cu3 P7 C78 C79 -122.9(4) . . . . ?
C83 C78 C79 C80 -1.1(8) . . . . ?
P7 C78 C79 C80 174.5(5) . . . . ?
C78 C79 C80 C81 3.3(11) . . . . ?
C79 C80 C81 C82 -3.0(11) . . . . ?
C80 C81 C82 C83 0.4(9) . . . . ?
C79 C78 C83 C82 -1.4(8) . . . . ?
P7 C78 C83 C82 -177.3(4) . . . . ?
C81 C82 C83 C78 1.8(9) . . . . ?
C78 P7 C84 C89 3.1(7) . . . . ?
C76 P7 C84 C89 113.7(6) . . . . ?
Cu3 P7 C84 C89 -125.5(6) . . . . ?
C78 P7 C84 C85 -179.2(5) . . . . ?
C76 P7 C84 C85 -68.6(5) . . . . ?
Cu3 P7 C84 C85 52.1(5) . . . . ?
C89 C84 C85 C86 -3.8(10) . . . . ?
P7 C84 C85 C86 178.4(5) . . . . ?
C84 C85 C86 C87 4.9(11) . . . . ?
C85 C86 C87 C88 -4.9(13) . . . . ?
C86 C87 C88 C89 3.8(15) . . . . ?
C85 C84 C89 C88 2.8(12) . . . . ?
P7 C84 C89 C88 -179.6(7) . . . . ?
C87 C88 C89 C84 -2.8(15) . . . . ?
C77 P8 C90 C95 139.1(4) . . . . ?
C76 P8 C90 C95 -115.5(4) . . . . ?
Cu4 P8 C90 C95 6.6(5) . . . . ?
C77 P8 C90 C91 -44.4(5) . . . . ?
C76 P8 C90 C91 61.1(5) . . . . ?
Cu4 P8 C90 C91 -176.8(4) . . . . ?
C95 C90 C91 C92 -0.1(9) . . . . ?
P8 C90 C91 C92 -176.6(5) . . . . ?
C90 C91 C92 C93 -0.1(10) . . . . ?
C91 C92 C93 C94 1.2(10) . . . . ?
C92 C93 C94 C95 -2.2(10) . . . . ?
C91 C90 C95 C94 -0.8(8) . . . . ?
P8 C90 C95 C94 175.8(4) . . . . ?
C93 C94 C95 C90 2.0(9) . . . . ?
C77 P9 C96 C97 139.7(5) . . . . ?
C102 P9 C96 C97 -115.7(5) . . . . ?
C77 P9 C96 C101 -39.6(6) . . . . ?
C102 P9 C96 C101 65.0(6) . . . . ?
C101 C96 C97 C98 0.3(10) . . . . ?
P9 C96 C97 C98 -179.1(5) . . . . ?
C96 C97 C98 C99 1.8(12) . . . . ?
C97 C98 C99 C100 -1.6(14) . . . . ?
C98 C99 C100 C101 -0.7(13) . . . . ?
C99 C100 C101 C96 2.9(12) . . . . ?
C97 C96 C101 C100 -2.7(11) . . . . ?
P9 C96 C101 C100 176.6(6) . . . . ?
C96 P9 C102 C103 -169.8(4) . . . . ?
C77 P9 C102 C103 -64.2(5) . . . . ?
C96 P9 C102 C107 17.3(5) . . . . ?
C77 P9 C102 C107 122.9(5) . . . . ?
C107 C102 C103 C104 0.5(9) . . . . ?
P9 C102 C103 C104 -172.8(5) . . . . ?
C102 C103 C104 C105 0.7(10) . . . . ?
C103 C104 C105 C106 -1.0(11) . . . . ?
C104 C105 C106 C107 0.1(12) . . . . ?
C105 C106 C107 C102 1.1(11) . . . . ?
C103 C102 C107 C106 -1.4(9) . . . . ?
P9 C102 C107 C106 171.4(5) . . . . ?
C110 O1 C108 C109 179.2(9) . . . . ?
C108 O1 C110 C111 -178.3(11) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_[Cu8H6(dpmp)4](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 1921687'
loop_
_audit_author_name
_audit_author_address
'Takayuki Nakajima'
;Nara Womens University
Japan
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C128 H120 B2 Cu8 F8 P12'
_chemical_formula_moiety         'C128 H120 B2 Cu8 F8 P12'
_chemical_formula_weight         2712.02
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
_space_group_IT_number           122
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/4'
'-x, -y, z'
'x, -y+1/2, -z+1/4'
'-y, x, -z'
'y, x+1/2, z+1/4'
'y, -x, -z'
'-y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1, -z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1, z+3/4'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1, z+3/4'
#------------------------------------------------------------------------------
_cell_length_a                   26.0932(16)
_cell_length_b                   26.0932(16)
_cell_length_c                   28.933(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     19699(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17317
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5528.00
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.969

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            75046
_diffrn_reflns_av_R_equivalents  0.1550
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_full        25.111
_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 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8716
_reflns_number_gt                7051
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.2006
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8716
_refine_ls_number_parameters     363
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1316P)²+4.1424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.55551(4) 0.51432(4) 0.59560(4) 0.0798(3) Uani 1 1 d . . . . .
Cu2 Cu 0.51126(3) 0.45297(3) 0.53127(3) 0.0729(3) Uani 1 1 d . . . . .
P1 P 0.61191(8) 0.45369(8) 0.62167(8) 0.0825(5) Uani 1 1 d . . . . .
P2 P 0.53664(8) 0.38474(7) 0.57095(7) 0.0758(5) Uani 1 1 d . . . . .
P3 P 0.43476(9) 0.40177(8) 0.61924(9) 0.0854(6) Uani 1 1 d . . . . .
F1 F 0.6626(3) 0.2127(2) 0.6057(3) 0.131(2) Uani 1 1 d . . . . .
F2 F 0.7255(5) 0.2276(5) 0.6540(5) 0.231(6) Uani 1 1 d . . . . .
C1 C 0.6033(3) 0.3907(3) 0.5917(3) 0.084(2) Uani 1 1 d . . . . .
H1A H 0.6273 0.3883 0.5653 0.101 Uiso 1 1 calc R U . . .
H1B H 0.6111 0.3624 0.6134 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4997(3) 0.3755(3) 0.6245(3) 0.0796(18) Uani 1 1 d . . . . .
H2A H 0.4976 0.3384 0.6315 0.095 Uiso 1 1 calc R U . . .
H2B H 0.5177 0.3926 0.6504 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6813(4) 0.4632(4) 0.6213(4) 0.100(3) Uani 1 1 d . . . . .
C4 C 0.7001(5) 0.5094(5) 0.6294(7) 0.152(6) Uani 1 1 d . . . . .
H4 H 0.6777 0.5377 0.6331 0.182 Uiso 1 1 calc R U . . .
C5 C 0.7546(5) 0.5167(7) 0.6325(8) 0.183(8) Uani 1 1 d . . . . .
H5 H 0.7671 0.5505 0.6370 0.220 Uiso 1 1 calc R U . . .
C6 C 0.7873(4) 0.4800(6) 0.6295(7) 0.156(6) Uani 1 1 d . . . . .
H6 H 0.8229 0.4862 0.6337 0.187 Uiso 1 1 calc R U . . .
C7 C 0.7694(4) 0.4312(5) 0.6199(4) 0.115(4) Uani 1 1 d . . . . .
H7 H 0.7930 0.4040 0.6151 0.138 Uiso 1 1 calc R U . . .
C8 C 0.7157(4) 0.4214(4) 0.6170(4) 0.102(3) Uani 1 1 d . . . . .
H8 H 0.7032 0.3876 0.6124 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6009(4) 0.4395(3) 0.6829(3) 0.088(2) Uani 1 1 d . . . . .
C10 C 0.5728(5) 0.4716(5) 0.7094(4) 0.115(3) Uani 1 1 d . . . . .
H10 H 0.5576 0.5010 0.6958 0.138 Uiso 1 1 calc R U . . .
C11 C 0.5657(6) 0.4621(7) 0.7574(4) 0.139(5) Uani 1 1 d . . . . .
H11 H 0.5466 0.4854 0.7758 0.167 Uiso 1 1 calc R U . . .
C12 C 0.5861(7) 0.4200(6) 0.7764(5) 0.152(6) Uani 1 1 d . . . . .
H12 H 0.5822 0.4147 0.8087 0.182 Uiso 1 1 calc R U . . .
C13 C 0.6124(5) 0.3844(5) 0.7514(4) 0.121(4) Uani 1 1 d . . . . .
H13 H 0.6241 0.3535 0.7652 0.146 Uiso 1 1 calc R U . . .
C14 C 0.6219(4) 0.3950(4) 0.7039(4) 0.101(3) Uani 1 1 d . . . . .
H14 H 0.6423 0.3721 0.6862 0.122 Uiso 1 1 calc R U . . .
C15 C 0.5365(3) 0.3213(3) 0.5461(3) 0.0774(18) Uani 1 1 d . . . . .
C16 C 0.5617(3) 0.2793(3) 0.5648(3) 0.0826(19) Uani 1 1 d . . . . .
H16 H 0.5828 0.2837 0.5912 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5565(4) 0.2315(3) 0.5456(3) 0.091(2) Uani 1 1 d . . . . .
H17 H 0.5751 0.2036 0.5584 0.110 Uiso 1 1 calc R U . . .
C18 C 0.5245(4) 0.2230(4) 0.5076(4) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.5201 0.1894 0.4956 0.128 Uiso 1 1 calc R U . . .
C19 C 0.4991(5) 0.2645(4) 0.4877(4) 0.114(3) Uani 1 1 d . . . . .
H19 H 0.4781 0.2596 0.4612 0.137 Uiso 1 1 calc R U . . .
C20 C 0.5045(4) 0.3130(3) 0.5068(3) 0.094(3) Uani 1 1 d . . . . .
H20 H 0.4867 0.3411 0.4935 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4023(3) 0.3580(4) 0.5815(4) 0.095(3) Uani 1 1 d . . . . .
C22 C 0.4102(4) 0.3038(3) 0.5837(4) 0.101(3) Uani 1 1 d . . . . .
H22 H 0.4319 0.2905 0.6072 0.121 Uiso 1 1 calc R U . . .
C23 C 0.3870(5) 0.2690(4) 0.5525(4) 0.117(4) Uani 1 1 d . . . . .
H23 H 0.3940 0.2334 0.5544 0.141 Uiso 1 1 calc R U . . .
C24 C 0.3530(6) 0.2883(5) 0.5182(5) 0.137(5) Uani 1 1 d . . . . .
H24 H 0.3369 0.2660 0.4967 0.164 Uiso 1 1 calc R U . . .
C25 C 0.3438(5) 0.3437(4) 0.5172(4) 0.113(3) Uani 1 1 d . . . . .
H25 H 0.3193 0.3577 0.4964 0.135 Uiso 1 1 calc R U . . .
C26 C 0.3696(4) 0.3745(4) 0.5455(4) 0.103(3) Uani 1 1 d . . . . .
H26 H 0.3658 0.4104 0.5412 0.124 Uiso 1 1 calc R U . . .
C27 C 0.4079(4) 0.3856(3) 0.6754(3) 0.090(2) Uani 1 1 d . . . . .
C28 C 0.3562(5) 0.3714(4) 0.6798(4) 0.114(3) Uani 1 1 d . . . . .
H28 H 0.3356 0.3690 0.6528 0.137 Uiso 1 1 calc R U . . .
C29 C 0.3347(6) 0.3609(5) 0.7220(5) 0.123(4) Uani 1 1 d . . . . .
H29 H 0.2994 0.3523 0.7238 0.147 Uiso 1 1 calc R U . . .
C30 C 0.3624(8) 0.3625(6) 0.7599(8) 0.159(7) Uani 1 1 d . . . . .
H30 H 0.3477 0.3518 0.7884 0.190 Uiso 1 1 calc R U . . .
C31 C 0.4131(8) 0.3798(6) 0.7589(5) 0.152(6) Uani 1 1 d . . . . .
H31 H 0.4313 0.3855 0.7869 0.183 Uiso 1 1 calc R U . . .
C32 C 0.4370(5) 0.3888(5) 0.7159(4) 0.112(3) Uani 1 1 d . . . . .
H32 H 0.4725 0.3969 0.7145 0.135 Uiso 1 1 calc R U . . .
B1 B 0.6924(7) 0.2500 0.6250 0.108(5) Uani 1 2 d S T P . .
H3 H 0.5399(19) 0.5085(18) 0.5298(13) 0.029(10) Uiso 1 1 d . . . . .
H9 H 0.5000 0.5000 0.561(6) 0.15(7) Uiso 1 2 d S . P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.289(2) . ?
Cu1 P3 2.308(2) 3_665 ?
Cu1 Cu2 2.6886(13) 3_665 ?
Cu1 Cu2 2.7130(14) . ?
Cu1 Cu1 2.992(2) 3_665 ?
Cu1 H3 1.95(4) . ?
Cu1 H9 1.80(9) . ?
Cu2 P2 2.219(2) . ?
Cu2 Cu2 2.5239(17) 3_665 ?
Cu2 Cu2 2.5415(15) 7_566 ?
Cu2 Cu2 2.5415(15) 5_656 ?
Cu2 Cu1 2.6886(13) 3_665 ?
Cu2 H3 1.63(5) . ?
Cu2 H9 1.52(9) . ?
P1 C3 1.827(10) . ?
P1 C9 1.832(9) . ?
P1 C1 1.872(9) . ?
P2 C15 1.805(8) . ?
P2 C2 1.839(8) . ?
P2 C1 1.848(8) . ?
P3 C21 1.792(11) . ?
P3 C27 1.820(9) . ?
P3 C2 1.835(9) . ?
P3 Cu1 2.308(2) 3_665 ?
F1 B1 1.367(12) . ?
F2 B1 1.339(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.323(16) . ?
C3 C8 1.417(14) . ?
C4 C5 1.436(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.29(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.427(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.354(14) . ?
C9 C14 1.421(12) . ?
C10 C11 1.421(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.340(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.388(11) . ?
C15 C20 1.427(12) . ?
C16 C17 1.373(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.414(14) . ?
C21 C22 1.431(13) . ?
C22 C23 1.415(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.467(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.330(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.398(15) . ?
C27 C28 1.405(15) . ?
C28 C29 1.371(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.32(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(17) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B1 F2 1.339(15) 4_556 ?
B1 F1 1.367(12) 4_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P3 119.17(9) . 3_665 ?
P1 Cu1 Cu2 149.81(7) . 3_665 ?
P3 Cu1 Cu2 88.58(7) 3_665 3_665 ?
P1 Cu1 Cu2 95.27(7) . . ?
P3 Cu1 Cu2 144.09(8) 3_665 . ?
Cu2 Cu1 Cu2 55.71(4) 3_665 . ?
P1 Cu1 Cu1 116.75(7) . 3_665 ?
P3 Cu1 Cu1 110.09(7) 3_665 3_665 ?
Cu2 Cu1 Cu1 56.75(3) 3_665 3_665 ?
Cu2 Cu1 Cu1 55.98(3) . 3_665 ?
P1 Cu1 H3 113.7(14) . . ?
P3 Cu1 H3 112.7(14) 3_665 . ?
Cu2 Cu1 H3 38.2(14) 3_665 . ?
Cu2 Cu1 H3 36.5(14) . . ?
Cu1 Cu1 H3 77.2(14) 3_665 . ?
P1 Cu1 H9 123.88(15) . . ?
P3 Cu1 H9 116.8(3) 3_665 . ?
Cu2 Cu1 H9 33(2) 3_665 . ?
Cu2 Cu1 H9 32(2) . . ?
Cu1 Cu1 H9 34(4) 3_665 . ?
H3 Cu1 H9 43(4) . . ?
P2 Cu2 Cu2 148.16(6) . 3_665 ?
P2 Cu2 Cu2 147.29(7) . 7_566 ?
Cu2 Cu2 Cu2 60.23(2) 3_665 7_566 ?
P2 Cu2 Cu2 137.64(7) . 5_656 ?
Cu2 Cu2 Cu2 60.23(2) 3_665 5_656 ?
Cu2 Cu2 Cu2 59.54(4) 7_566 5_656 ?
P2 Cu2 Cu1 95.16(7) . 3_665 ?
Cu2 Cu2 Cu1 62.63(3) 3_665 3_665 ?
Cu2 Cu2 Cu1 89.34(4) 7_566 3_665 ?
Cu2 Cu2 Cu1 122.74(4) 5_656 3_665 ?
P2 Cu2 Cu1 89.51(7) . . ?
Cu2 Cu2 Cu1 61.65(3) 3_665 . ?
Cu2 Cu2 Cu1 121.77(4) 7_566 . ?
Cu2 Cu2 Cu1 88.80(4) 5_656 . ?
Cu1 Cu2 Cu1 67.26(5) 3_665 . ?
P2 Cu2 H3 126.1(16) . . ?
Cu2 Cu2 H3 40.8(17) 3_665 . ?
Cu2 Cu2 H3 86.0(16) 7_566 . ?
Cu2 Cu2 H3 44.1(14) 5_656 . ?
Cu1 Cu2 H3 91.8(16) 3_665 . ?
Cu1 Cu2 H3 45.4(14) . . ?
P2 Cu2 H9 115(5) . . ?
Cu2 Cu2 H9 34(5) 3_665 . ?
Cu2 Cu2 H9 89(4) 7_566 . ?
Cu2 Cu2 H9 89(4) 5_656 . ?
Cu1 Cu2 H9 40(3) 3_665 . ?
Cu1 Cu2 H9 39(2) . . ?
H3 Cu2 H9 52(3) . . ?
C3 P1 C9 100.9(5) . . ?
C3 P1 C1 103.6(4) . . ?
C9 P1 C1 104.5(4) . . ?
C3 P1 Cu1 122.8(4) . . ?
C9 P1 Cu1 111.0(3) . . ?
C1 P1 Cu1 112.2(3) . . ?
C15 P2 C2 102.4(4) . . ?
C15 P2 C1 102.0(4) . . ?
C2 P2 C1 103.3(4) . . ?
C15 P2 Cu2 121.9(3) . . ?
C2 P2 Cu2 112.6(3) . . ?
C1 P2 Cu2 112.5(3) . . ?
C21 P3 C27 102.4(5) . . ?
C21 P3 C2 104.4(4) . . ?
C27 P3 C2 101.3(4) . . ?
C21 P3 Cu1 118.4(3) . 3_665 ?
C27 P3 Cu1 121.8(3) . 3_665 ?
C2 P3 Cu1 106.1(3) . 3_665 ?
P2 C1 P1 109.7(4) . . ?
P2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
P2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
P3 C2 P2 111.5(4) . . ?
P3 C2 H2A 109.3 . . ?
P2 C2 H2A 109.3 . . ?
P3 C2 H2B 109.3 . . ?
P2 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C8 118.7(9) . . ?
C4 C3 P1 119.4(8) . . ?
C8 C3 P1 121.6(8) . . ?
C3 C4 C5 120.1(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 123.5(13) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 118.3(10) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C8 120.5(11) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 118.7(10) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C14 118.2(10) . . ?
C10 C9 P1 120.5(8) . . ?
C14 C9 P1 121.3(8) . . ?
C9 C10 C11 121.1(11) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.5(13) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 122.8(13) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 117.8(12) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 120.4(11) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C20 117.8(7) . . ?
C16 C15 P2 124.6(7) . . ?
C20 C15 P2 117.3(6) . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.3(8) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.1(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.1(8) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 114.9(10) . . ?
C26 C21 P3 122.6(8) . . ?
C22 C21 P3 122.4(8) . . ?
C23 C22 C21 122.9(10) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 119.0(10) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 117.7(12) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C26 C25 C24 120.0(11) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 125.1(10) . . ?
C25 C26 H26 117.5 . . ?
C21 C26 H26 117.5 . . ?
C32 C27 C28 117.6(10) . . ?
C32 C27 P3 121.7(8) . . ?
C28 C27 P3 120.7(9) . . ?
C29 C28 C27 121.7(14) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 120.8(15) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.8(15) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.3(18) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 119.2(14) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
F2 B1 F2 99.7(18) 4_556 . ?
F2 B1 F1 115.0(7) 4_556 . ?
F2 B1 F1 108.2(7) . . ?
F2 B1 F1 108.2(7) 4_556 4_556 ?
F2 B1 F1 115.0(7) . 4_556 ?
F1 B1 F1 110.5(14) . 4_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 P2 C1 P1 -177.6(4) . . . . ?
C2 P2 C1 P1 -71.6(5) . . . . ?
Cu2 P2 C1 P1 50.1(5) . . . . ?
C3 P1 C1 P2 -160.6(5) . . . . ?
C9 P1 C1 P2 94.1(5) . . . . ?
Cu1 P1 C1 P2 -26.2(5) . . . . ?
C21 P3 C2 P2 72.4(5) . . . . ?
C27 P3 C2 P2 178.5(5) . . . . ?
Cu1 P3 C2 P2 -53.4(5) 3_665 . . . ?
C15 P2 C2 P3 -104.6(5) . . . . ?
C1 P2 C2 P3 149.6(4) . . . . ?
Cu2 P2 C2 P3 28.0(5) . . . . ?
C9 P1 C3 C4 -88.6(13) . . . . ?
C1 P1 C3 C4 163.4(12) . . . . ?
Cu1 P1 C3 C4 35.3(14) . . . . ?
C9 P1 C3 C8 85.1(10) . . . . ?
C1 P1 C3 C8 -22.9(10) . . . . ?
Cu1 P1 C3 C8 -151.0(8) . . . . ?
C8 C3 C4 C5 2(3) . . . . ?
P1 C3 C4 C5 175.5(16) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C5 C6 C7 C8 -5(3) . . . . ?
C4 C3 C8 C7 -2.4(18) . . . . ?
P1 C3 C8 C7 -176.1(8) . . . . ?
C6 C7 C8 C3 4.0(18) . . . . ?
C3 P1 C9 C10 115.2(9) . . . . ?
C1 P1 C9 C10 -137.5(9) . . . . ?
Cu1 P1 C9 C10 -16.4(10) . . . . ?
C3 P1 C9 C14 -64.1(9) . . . . ?
C1 P1 C9 C14 43.1(9) . . . . ?
Cu1 P1 C9 C14 164.3(7) . . . . ?
C14 C9 C10 C11 1.9(18) . . . . ?
P1 C9 C10 C11 -177.5(10) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C10 C9 C14 C13 1.3(16) . . . . ?
P1 C9 C14 C13 -179.4(9) . . . . ?
C12 C13 C14 C9 -4.8(19) . . . . ?
C2 P2 C15 C16 -67.6(8) . . . . ?
C1 P2 C15 C16 39.1(8) . . . . ?
Cu2 P2 C15 C16 165.5(6) . . . . ?
C2 P2 C15 C20 106.4(7) . . . . ?
C1 P2 C15 C20 -146.8(7) . . . . ?
Cu2 P2 C15 C20 -20.5(8) . . . . ?
C20 C15 C16 C17 1.1(13) . . . . ?
P2 C15 C16 C17 175.0(7) . . . . ?
C15 C16 C17 C18 -2.3(15) . . . . ?
C16 C17 C18 C19 2.9(16) . . . . ?
C17 C18 C19 C20 -2.3(18) . . . . ?
C18 C19 C20 C15 1.1(18) . . . . ?
C16 C15 C20 C19 -0.5(14) . . . . ?
P2 C15 C20 C19 -174.9(9) . . . . ?
C27 P3 C21 C26 117.6(9) . . . . ?
C2 P3 C21 C26 -137.1(8) . . . . ?
Cu1 P3 C21 C26 -19.5(10) 3_665 . . . ?
C27 P3 C21 C22 -66.6(10) . . . . ?
C2 P3 C21 C22 38.7(10) . . . . ?
Cu1 P3 C21 C22 156.4(8) 3_665 . . . ?
C26 C21 C22 C23 -0.3(16) . . . . ?
P3 C21 C22 C23 -176.4(9) . . . . ?
C21 C22 C23 C24 -2.1(18) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 5(2) . . . . ?
C24 C25 C26 C21 -7.9(19) . . . . ?
C22 C21 C26 C25 5.5(16) . . . . ?
P3 C21 C26 C25 -178.4(10) . . . . ?
C21 P3 C27 C32 146.3(8) . . . . ?
C2 P3 C27 C32 38.6(9) . . . . ?
Cu1 P3 C27 C32 -78.5(9) 3_665 . . . ?
C21 P3 C27 C28 -36.2(9) . . . . ?
C2 P3 C27 C28 -143.9(8) . . . . ?
Cu1 P3 C27 C28 99.0(8) 3_665 . . . ?
C32 C27 C28 C29 0.0(16) . . . . ?
P3 C27 C28 C29 -177.6(9) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 6(2) . . . . ?
C29 C30 C31 C32 -9(2) . . . . ?
C28 C27 C32 C31 -2.6(16) . . . . ?
P3 C27 C32 C31 174.9(10) . . . . ?
C30 C31 C32 C27 7.0(19) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_[Cu3(dpmp)2(CH3CN)4](PF6)3
_database_code_depnum_ccdc_archive 'CCDC 1921688'
loop_
_audit_author_name
_audit_author_address
'Takayuki Nakajima'
;Nara Womens University
Japan
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C81 H88 Cu3 F18 N4 O3 P9'
_chemical_formula_moiety         'C81 H88 Cu3 F18 N4 O3 P9'
_chemical_formula_weight         1976.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.962(3)
_cell_length_b                   15.706(3)
_cell_length_c                   24.503(5)
_cell_angle_alpha                75.206(19)
_cell_angle_beta                 73.90(2)
_cell_angle_gamma                62.447(14)
_cell_volume                     4849.9(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13331
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020.00
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.954

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            53927
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             21764
_reflns_number_gt                15653
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1854
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21764
_refine_ls_number_parameters     1095
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1209P)²+1.6045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.72272(3) 0.55035(3) 0.77463(2) 0.03350(11) Uani 1 1 d . . . . .
Cu2 Cu 0.70823(3) 0.75355(3) 0.78617(2) 0.03298(11) Uani 1 1 d . . . . .
Cu3 Cu 0.71930(3) 0.96905(3) 0.76965(2) 0.03492(12) Uani 1 1 d . . . . .
P1 P 0.89259(6) 0.49712(6) 0.76474(3) 0.02921(17) Uani 1 1 d . . . . .
P2 P 0.88061(6) 0.69344(6) 0.77695(3) 0.02710(16) Uani 1 1 d . . . . .
P3 P 0.89163(6) 0.89126(6) 0.75347(3) 0.02914(17) Uani 1 1 d . . . . .
P4 P 0.63733(6) 0.63132(6) 0.70158(3) 0.03103(18) Uani 1 1 d . . . . .
P5 P 0.61724(6) 0.82772(6) 0.71466(3) 0.02780(17) Uani 1 1 d . . . . .
P6 P 0.64085(6) 1.02145(6) 0.69365(3) 0.03035(17) Uani 1 1 d . . . . .
P7 P 0.33119(9) 0.70291(9) 0.96515(5) 0.0571(3) Uani 1 1 d . . . . .
P8 P 0.35706(10) 1.21483(10) 0.95546(6) 0.0607(3) Uani 1 1 d . . . . .
P9 P 0.93709(7) 0.74031(7) 0.55022(4) 0.0423(2) Uani 1 1 d . . . . .
F1 F 0.2811(4) 0.6865(4) 1.02976(15) 0.1326(19) Uani 1 1 d . . . . .
F2 F 0.4180(3) 0.5961(3) 0.9766(2) 0.1150(15) Uani 1 1 d . . . . .
F3 F 0.3951(3) 0.7457(2) 0.98324(16) 0.0867(10) Uani 1 1 d . . . . .
F4 F 0.2453(3) 0.8065(3) 0.9532(2) 0.1330(17) Uani 1 1 d . . . . .
F5 F 0.2673(3) 0.6571(3) 0.94895(17) 0.1018(12) Uani 1 1 d . . . . .
F6 F 0.3865(4) 0.7133(4) 0.90166(17) 0.1335(17) Uani 1 1 d . . . . .
F7 F 0.3250(3) 1.2253(3) 1.02190(15) 0.1163(15) Uani 1 1 d . . . . .
F8 F 0.4359(3) 1.1070(2) 0.9676(2) 0.1117(14) Uani 1 1 d . . . . .
F9 F 0.4429(3) 1.2486(3) 0.9532(2) 0.1111(14) Uani 1 1 d . . . . .
F10 F 0.2797(3) 1.3267(3) 0.94244(17) 0.1029(12) Uani 1 1 d . . . . .
F11 F 0.2691(4) 1.1855(4) 0.9586(3) 0.169(3) Uani 1 1 d . . . . .
F12 F 0.3874(5) 1.2118(4) 0.88976(19) 0.161(2) Uani 1 1 d . . . . .
F13 F 0.8760(2) 0.7335(3) 0.61527(10) 0.0891(11) Uani 1 1 d . . . . .
F14 F 1.0278(2) 0.6385(2) 0.56568(15) 0.0824(9) Uani 1 1 d . . . . .
F15 F 0.9896(2) 0.7933(2) 0.56895(14) 0.0776(8) Uani 1 1 d . . . . .
F16 F 0.8435(2) 0.8415(2) 0.53635(12) 0.0717(8) Uani 1 1 d . . . . .
F17 F 0.8829(3) 0.6875(2) 0.53224(15) 0.0836(9) Uani 1 1 d . . . . .
F18 F 0.9967(2) 0.7508(2) 0.48676(11) 0.0762(8) Uani 1 1 d . . . . .
O1 O 1.1723(2) 0.5967(3) 0.68357(14) 0.0697(9) Uani 1 1 d . . . . .
O2 O 0.5325(5) 0.3607(9) 0.7669(3) 0.272(7) Uani 1 1 d . . . . .
O3 O 0.5679(2) 0.9320(3) 0.55010(12) 0.0648(9) Uani 1 1 d . . . . .
N1 N 0.6452(3) 0.4849(2) 0.83399(14) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.6540(2) 0.6848(2) 0.85902(13) 0.0450(7) Uani 1 1 d . . . . .
N3 N 0.6309(3) 0.9180(3) 0.83813(14) 0.0595(9) Uani 1 1 d . . . . .
N4 N 0.6890(6) 1.0751(8) 0.8185(4) 0.115(4) Uani 0.6702 1 d D U P A 1
N5 N 0.7007(12) 1.1024(8) 0.7879(4) 0.048(3) Uani 0.3298 1 d D U P A 2
C1 C 0.5886(3) 0.4561(3) 0.86224(17) 0.0531(10) Uani 1 1 d . . . . .
C2 C 0.5134(5) 0.4207(5) 0.8965(2) 0.0851(19) Uani 1 1 d . . . . .
H2A H 0.5399 0.3756 0.9301 0.102 Uiso 1 1 calc R U . . .
H2B H 0.4998 0.3869 0.8734 0.102 Uiso 1 1 calc R U . . .
H2C H 0.4497 0.4755 0.9092 0.102 Uiso 1 1 calc R U . . .
C3 C 0.6478(3) 0.6398(3) 0.90285(15) 0.0404(7) Uani 1 1 d . . . . .
C4 C 0.6444(4) 0.5826(3) 0.95998(16) 0.0516(9) Uani 1 1 d . . . . .
H4A H 0.7145 0.5388 0.9660 0.062 Uiso 1 1 calc R U . . .
H4B H 0.6061 0.5445 0.9633 0.062 Uiso 1 1 calc R U . . .
H4C H 0.6104 0.6262 0.9890 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5634(3) 0.9172(3) 0.87454(16) 0.0492(9) Uani 1 1 d . . . . .
C6 C 0.4740(3) 0.9231(3) 0.91873(17) 0.0522(9) Uani 1 1 d . . . . .
H6A H 0.4804 0.9381 0.9535 0.063 Uiso 1 1 calc R U . . .
H6B H 0.4691 0.8608 0.9274 0.063 Uiso 1 1 calc R U . . .
H6C H 0.4122 0.9743 0.9051 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9426(2) 0.5901(2) 0.73634(12) 0.0304(6) Uani 1 1 d . . . . .
H9A H 0.9334 0.6150 0.6959 0.036 Uiso 1 1 calc R U . . .
H9B H 1.0171 0.5592 0.7365 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9419(2) 0.7718(2) 0.73086(12) 0.0307(6) Uani 1 1 d . . . . .
H10A H 0.9321 0.7817 0.6910 0.037 Uiso 1 1 calc R U . . .
H10B H 1.0165 0.7381 0.7307 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9623(2) 0.4147(2) 0.71127(15) 0.0356(7) Uani 1 1 d . . . . .
C12 C 1.0075(3) 0.3150(3) 0.7283(2) 0.0551(10) Uani 1 1 d . . . . .
H12 H 1.0048 0.2888 0.7679 0.066 Uiso 1 1 calc R U . . .
C13 C 1.0571(4) 0.2535(4) 0.6863(3) 0.0757(16) Uani 1 1 d . . . . .
H13 H 1.0887 0.1853 0.6978 0.091 Uiso 1 1 calc R U . . .
C14 C 1.0609(4) 0.2888(4) 0.6304(2) 0.0710(15) Uani 1 1 d . . . . .
H14 H 1.0944 0.2453 0.6029 0.085 Uiso 1 1 calc R U . . .
C15 C 1.0170(4) 0.3874(4) 0.61207(19) 0.0631(13) Uani 1 1 d . . . . .
H15 H 1.0209 0.4117 0.5722 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9666(3) 0.4514(3) 0.65267(16) 0.0489(9) Uani 1 1 d . . . . .
H16 H 0.9354 0.5195 0.6405 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9502(3) 0.4293(2) 0.82765(13) 0.0334(6) Uani 1 1 d . . . . .
C18 C 1.0527(3) 0.4021(3) 0.82743(15) 0.0402(7) Uani 1 1 d . . . . .
H18 H 1.0946 0.4182 0.7933 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0954(3) 0.3515(3) 0.87638(17) 0.0478(9) Uani 1 1 d . . . . .
H19 H 1.1656 0.3338 0.8758 0.057 Uiso 1 1 calc R U . . .
C20 C 1.0341(3) 0.3273(3) 0.92592(17) 0.0500(9) Uani 1 1 d . . . . .
H20 H 1.0626 0.2924 0.9594 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9321(3) 0.3537(3) 0.92690(16) 0.0475(9) Uani 1 1 d . . . . .
H21 H 0.8906 0.3373 0.9611 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8897(3) 0.4042(3) 0.87809(15) 0.0402(7) Uani 1 1 d . . . . .
H22 H 0.8195 0.4218 0.8789 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9443(3) 0.6476(2) 0.83930(13) 0.0316(6) Uani 1 1 d . . . . .
C24 C 0.8848(3) 0.6492(3) 0.89437(14) 0.0392(7) Uani 1 1 d . . . . .
H24 H 0.8124 0.6733 0.8996 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9333(4) 0.6146(3) 0.94188(16) 0.0513(9) Uani 1 1 d . . . . .
H25 H 0.8936 0.6129 0.9795 0.062 Uiso 1 1 calc R U . . .
C26 C 1.0380(4) 0.5830(3) 0.93490(17) 0.0521(10) Uani 1 1 d . . . . .
H26 H 1.0699 0.5606 0.9675 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0966(3) 0.5841(3) 0.87972(17) 0.0502(9) Uani 1 1 d . . . . .
H27 H 1.1685 0.5634 0.8745 0.060 Uiso 1 1 calc R U . . .
C28 C 1.0495(3) 0.6154(3) 0.83235(15) 0.0403(7) Uani 1 1 d . . . . .
H28 H 1.0898 0.6148 0.7948 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9495(3) 0.8713(2) 0.81486(13) 0.0328(6) Uani 1 1 d . . . . .
C30 C 0.8899(3) 0.8656(3) 0.86998(14) 0.0374(7) Uani 1 1 d . . . . .
H30 H 0.8215 0.8735 0.8744 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9313(3) 0.8485(3) 0.91809(15) 0.0460(8) Uani 1 1 d . . . . .
H31 H 0.8916 0.8426 0.9554 0.055 Uiso 1 1 calc R U . . .
C32 C 1.0296(3) 0.8398(3) 0.91229(17) 0.0470(8) Uani 1 1 d . . . . .
H32 H 1.0567 0.8297 0.9454 0.056 Uiso 1 1 calc R U . . .
C33 C 1.0883(3) 0.8459(3) 0.85815(17) 0.0468(8) Uani 1 1 d . . . . .
H33 H 1.1566 0.8380 0.8541 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0480(3) 0.8636(3) 0.80937(15) 0.0412(8) Uani 1 1 d . . . . .
H34 H 1.0879 0.8705 0.7723 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6482(3) 0.7433(2) 0.66432(13) 0.0333(6) Uani 1 1 d . . . . .
H35A H 0.6010 0.7758 0.6365 0.040 Uiso 1 1 calc R U . . .
H35B H 0.7190 0.7275 0.6425 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6480(2) 0.9224(2) 0.66324(12) 0.0312(6) Uani 1 1 d . . . . .
H36A H 0.6006 0.9512 0.6356 0.037 Uiso 1 1 calc R U . . .
H36B H 0.7183 0.8911 0.6413 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6955(3) 0.5509(3) 0.64725(17) 0.0439(8) Uani 1 1 d . . . . .
C38 C 0.7008(4) 0.4578(3) 0.6656(2) 0.0604(11) Uani 1 1 d . . . . .
H38 H 0.6708 0.4409 0.7039 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7496(4) 0.3887(4) 0.6285(3) 0.0745(15) Uani 1 1 d . . . . .
H39 H 0.7526 0.3252 0.6415 0.089 Uiso 1 1 calc R U . . .
C40 C 0.7931(4) 0.4126(4) 0.5736(3) 0.0793(17) Uani 1 1 d . . . . .
H40 H 0.8267 0.3653 0.5484 0.095 Uiso 1 1 calc R U . . .
C41 C 0.7890(4) 0.5044(5) 0.5541(2) 0.0805(17) Uani 1 1 d . . . . .
H41 H 0.8203 0.5196 0.5158 0.097 Uiso 1 1 calc R U . . .
C42 C 0.7382(3) 0.5766(4) 0.59092(18) 0.0583(11) Uani 1 1 d . . . . .
H42 H 0.7334 0.6406 0.5775 0.070 Uiso 1 1 calc R U . . .
C43 C 0.5008(3) 0.6601(3) 0.71303(17) 0.0422(8) Uani 1 1 d . . . . .
C44 C 0.4444(3) 0.6611(3) 0.7687(2) 0.0535(10) Uani 1 1 d . . . . .
H44 H 0.4763 0.6489 0.8002 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3407(4) 0.6800(4) 0.7783(3) 0.0805(17) Uani 1 1 d . . . . .
H45 H 0.3025 0.6802 0.8164 0.097 Uiso 1 1 calc R U . . .
C46 C 0.2937(4) 0.6983(5) 0.7331(4) 0.095(2) Uani 1 1 d . . . . .
H46 H 0.2234 0.7107 0.7399 0.114 Uiso 1 1 calc R U . . .
C47 C 0.3483(4) 0.6987(6) 0.6789(4) 0.110(3) Uani 1 1 d . . . . .
H47 H 0.3152 0.7120 0.6478 0.132 Uiso 1 1 calc R U . . .
C48 C 0.4546(3) 0.6794(4) 0.6672(2) 0.0729(15) Uani 1 1 d . . . . .
H48 H 0.4922 0.6799 0.6289 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4770(2) 0.8815(2) 0.73219(13) 0.0326(6) Uani 1 1 d . . . . .
C50 C 0.4174(3) 0.9261(3) 0.69050(17) 0.0477(9) Uani 1 1 d . . . . .
H50 H 0.4493 0.9305 0.6512 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3110(3) 0.9651(3) 0.7053(2) 0.0574(11) Uani 1 1 d . . . . .
H51 H 0.2703 0.9945 0.6763 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2649(3) 0.9606(3) 0.76248(19) 0.0541(10) Uani 1 1 d . . . . .
H52 H 0.1922 0.9887 0.7728 0.065 Uiso 1 1 calc R U . . .
C53 C 0.3234(3) 0.9159(4) 0.80438(19) 0.0568(10) Uani 1 1 d . . . . .
H53 H 0.2910 0.9127 0.8436 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4294(3) 0.8755(3) 0.78998(16) 0.0435(8) Uani 1 1 d . . . . .
H54 H 0.4696 0.8438 0.8192 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5044(3) 1.1033(2) 0.70429(14) 0.0354(7) Uani 1 1 d . . . . .
C56 C 0.4483(3) 1.1393(3) 0.66025(18) 0.0484(9) Uani 1 1 d . . . . .
H56 H 0.4814 1.1248 0.6225 0.058 Uiso 1 1 calc R U . . .
C57 C 0.3427(3) 1.1971(3) 0.6723(2) 0.0604(12) Uani 1 1 d . . . . .
H57 H 0.3041 1.2226 0.6424 0.072 Uiso 1 1 calc R U . . .
C58 C 0.2943(3) 1.2173(3) 0.7272(2) 0.0610(11) Uani 1 1 d . . . . .
H58 H 0.2222 1.2546 0.7353 0.073 Uiso 1 1 calc R U . . .
C59 C 0.3511(3) 1.1832(3) 0.7705(2) 0.0615(11) Uani 1 1 d . . . . .
H59 H 0.3179 1.1985 0.8081 0.074 Uiso 1 1 calc R U . . .
C60 C 0.4555(3) 1.1270(3) 0.75930(16) 0.0474(9) Uani 1 1 d . . . . .
H60 H 0.4941 1.1044 0.7890 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7011(3) 1.0809(3) 0.63016(14) 0.0371(7) Uani 1 1 d . . . . .
C62 C 0.7955(3) 1.0240(3) 0.59883(15) 0.0433(8) Uani 1 1 d . . . . .
H62 H 0.8253 0.9556 0.6099 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8461(4) 1.0665(4) 0.55177(18) 0.0600(12) Uani 1 1 d . . . . .
H63 H 0.9094 1.0267 0.5306 0.072 Uiso 1 1 calc R U . . .
C64 C 0.8058(4) 1.1643(4) 0.5360(2) 0.0697(14) Uani 1 1 d . . . . .
H64 H 0.8408 1.1931 0.5041 0.084 Uiso 1 1 calc R U . . .
C65 C 0.7137(5) 1.2212(4) 0.5666(2) 0.0736(15) Uani 1 1 d . . . . .
H65 H 0.6858 1.2897 0.5559 0.088 Uiso 1 1 calc R U . . .
C66 C 0.6600(4) 1.1798(3) 0.61361(19) 0.0557(10) Uani 1 1 d . . . . .
H66 H 0.5956 1.2201 0.6338 0.067 Uiso 1 1 calc R U . . .
C67 C 0.9590(3) 0.9515(2) 0.69481(14) 0.0353(7) Uani 1 1 d . . . . .
C68 C 1.0461(3) 0.9018(3) 0.65654(16) 0.0466(8) Uani 1 1 d . . . . .
H68 H 1.0736 0.8330 0.6604 0.056 Uiso 1 1 calc R U . . .
C69 C 1.0932(4) 0.9523(4) 0.61258(18) 0.0575(11) Uani 1 1 d . . . . .
H69 H 1.1518 0.9180 0.5862 0.069 Uiso 1 1 calc R U . . .
C70 C 1.0553(4) 1.0514(4) 0.60726(18) 0.0585(11) Uani 1 1 d . . . . .
H70 H 1.0883 1.0857 0.5779 0.070 Uiso 1 1 calc R U . . .
C71 C 0.9683(4) 1.1012(3) 0.6451(2) 0.0641(12) Uani 1 1 d . . . . .
H71 H 0.9413 1.1699 0.6410 0.077 Uiso 1 1 calc R U . . .
C72 C 0.9199(3) 1.0518(3) 0.68913(18) 0.0483(9) Uani 1 1 d . . . . .
H72 H 0.8607 1.0866 0.7150 0.058 Uiso 1 1 calc R U . . .
C73 C 1.2154(4) 0.4693(4) 0.6327(2) 0.0735(13) Uani 1 1 d . . . . .
H73A H 1.2430 0.4584 0.5926 0.088 Uiso 1 1 calc R U . . .
H73B H 1.2622 0.4184 0.6572 0.088 Uiso 1 1 calc R U . . .
H73C H 1.1481 0.4675 0.6445 0.088 Uiso 1 1 calc R U . . .
C74 C 1.2047(3) 0.5663(3) 0.63835(18) 0.0533(10) Uani 1 1 d . . . . .
C75 C 1.2381(4) 0.6239(4) 0.5844(2) 0.0738(14) Uani 1 1 d . . . . .
H75A H 1.2620 0.5875 0.5522 0.089 Uiso 1 1 calc R U . . .
H75B H 1.1801 0.6862 0.5763 0.089 Uiso 1 1 calc R U . . .
H75C H 1.2940 0.6357 0.5894 0.089 Uiso 1 1 calc R U . . .
C76 C 0.3499(6) 0.4206(6) 0.7837(3) 0.111(2) Uani 1 1 d . . . . .
H76A H 0.2993 0.4448 0.7588 0.133 Uiso 1 1 calc R U . . .
H76B H 0.3462 0.3637 0.8105 0.133 Uiso 1 1 calc R U . . .
H76C H 0.3353 0.4716 0.8053 0.133 Uiso 1 1 calc R U . . .
C77 C 0.4538(6) 0.3932(7) 0.7481(4) 0.114(3) Uani 1 1 d . . . . .
C78 C 0.4536(5) 0.4065(7) 0.6868(3) 0.121(3) Uani 1 1 d . . . . .
H78A H 0.3829 0.4333 0.6809 0.145 Uiso 1 1 calc R U . . .
H78B H 0.4844 0.4514 0.6656 0.145 Uiso 1 1 calc R U . . .
H78C H 0.4934 0.3437 0.6728 0.145 Uiso 1 1 calc R U . . .
C79 C 0.6459(4) 1.0324(4) 0.4899(2) 0.0724(13) Uani 1 1 d . . . . .
H79A H 0.6914 1.0305 0.4523 0.087 Uiso 1 1 calc R U . . .
H79B H 0.5819 1.0914 0.4884 0.087 Uiso 1 1 calc R U . . .
H79C H 0.6796 1.0323 0.5190 0.087 Uiso 1 1 calc R U . . .
C80 C 0.6230(3) 0.9455(4) 0.50519(17) 0.0552(10) Uani 1 1 d . . . . .
C81 C 0.6694(4) 0.8754(5) 0.4637(2) 0.0809(16) Uani 1 1 d . . . . .
H81A H 0.7113 0.8977 0.4301 0.097 Uiso 1 1 calc R U . . .
H81B H 0.7128 0.8114 0.4820 0.097 Uiso 1 1 calc R U . . .
H81C H 0.6149 0.8709 0.4514 0.097 Uiso 1 1 calc R U . . .
C82 C 0.6797(7) 1.0828(11) 0.8763(4) 0.121(4) Uani 0.6702 1 d D U P A 1
C83 C 0.6773(10) 1.0852(12) 0.9241(4) 0.148(6) Uani 0.6702 1 d D U P A 1
H83A H 0.6589 1.0340 0.9494 0.177 Uiso 0.6702 1 calc R U P A 1
H83B H 0.6261 1.1486 0.9345 0.177 Uiso 0.6702 1 calc R U P A 1
H83C H 0.7449 1.0748 0.9285 0.177 Uiso 0.6702 1 calc R U P A 1
C84 C 0.7035(10) 1.1375(9) 0.8335(5) 0.060(4) Uani 0.3298 1 d D U P A 2
C85 C 0.669(4) 1.181(3) 0.8859(10) 0.28(3) Uani 0.3298 1 d D U P A 2
H85A H 0.7280 1.1814 0.8961 0.340 Uiso 0.3298 1 calc R U P A 2
H85B H 0.6401 1.1428 0.9172 0.340 Uiso 0.3298 1 calc DR U P A 2
H85C H 0.6172 1.2476 0.8794 0.340 Uiso 0.3298 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.980(3) . ?
Cu1 P1 2.2391(9) . ?
Cu1 P4 2.2485(9) . ?
Cu2 N2 2.009(3) . ?
Cu2 P5 2.2572(8) . ?
Cu2 P2 2.2644(8) . ?
Cu3 N3 2.067(4) . ?
Cu3 N4 2.105(8) . ?
Cu3 N5 2.130(10) . ?
Cu3 P6 2.2491(8) . ?
Cu3 P3 2.2503(9) . ?
P1 C17 1.818(3) . ?
P1 C11 1.827(3) . ?
P1 C9 1.837(3) . ?
P2 C23 1.836(3) . ?
P2 C10 1.841(3) . ?
P2 C9 1.846(3) . ?
P3 C29 1.828(3) . ?
P3 C67 1.833(3) . ?
P3 C10 1.840(3) . ?
P4 C35 1.821(3) . ?
P4 C37 1.823(4) . ?
P4 C43 1.830(4) . ?
P5 C49 1.829(3) . ?
P5 C36 1.834(3) . ?
P5 C35 1.855(3) . ?
P6 C55 1.826(3) . ?
P6 C61 1.834(3) . ?
P6 C36 1.839(3) . ?
P7 F6 1.553(4) . ?
P7 F4 1.554(4) . ?
P7 F1 1.564(3) . ?
P7 F2 1.589(4) . ?
P7 F3 1.595(3) . ?
P7 F5 1.607(4) . ?
P8 F12 1.554(4) . ?
P8 F11 1.562(4) . ?
P8 F8 1.561(4) . ?
P8 F9 1.584(4) . ?
P8 F7 1.593(4) . ?
P8 F10 1.602(4) . ?
P9 F18 1.574(2) . ?
P9 F14 1.584(3) . ?
P9 F15 1.588(3) . ?
P9 F16 1.591(3) . ?
P9 F17 1.595(3) . ?
P9 F13 1.607(2) . ?
O1 C74 1.203(5) . ?
O2 C77 1.218(9) . ?
O3 C80 1.215(5) . ?
N1 C1 1.127(5) . ?
N2 C3 1.131(4) . ?
N3 C5 1.150(5) . ?
N4 C82 1.4130(10) . ?
N5 C84 1.3837(10) . ?
C1 C2 1.448(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.460(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.450(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.388(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.401(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.335(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 C22 1.401(5) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.387(5) . ?
C23 C24 1.394(4) . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(5) . ?
C29 C30 1.404(4) . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.388(6) . ?
C37 C42 1.393(6) . ?
C38 C39 1.392(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.422(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.376(6) . ?
C43 C44 1.390(6) . ?
C44 C45 1.400(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.353(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.432(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.375(5) . ?
C49 C54 1.399(5) . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.393(5) . ?
C55 C60 1.396(5) . ?
C56 C57 1.400(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.375(5) . ?
C61 C62 1.401(5) . ?
C62 C63 1.392(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.357(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.386(5) . ?
C67 C68 1.394(5) . ?
C68 C69 1.396(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.396(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.496(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.503(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.478(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.463(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.490(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.484(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.1733(10) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.4600(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 121.92(10) . . ?
N1 Cu1 P4 109.71(10) . . ?
P1 Cu1 P4 123.24(3) . . ?
N2 Cu2 P5 120.54(9) . . ?
N2 Cu2 P2 108.61(10) . . ?
P5 Cu2 P2 126.54(3) . . ?
N3 Cu3 N4 86.8(3) . . ?
N3 Cu3 N5 106.2(3) . . ?
N3 Cu3 P6 107.91(10) . . ?
N4 Cu3 P6 116.3(3) . . ?
N5 Cu3 P6 101.2(3) . . ?
N3 Cu3 P3 121.10(11) . . ?
N4 Cu3 P3 103.1(2) . . ?
N5 Cu3 P3 99.6(4) . . ?
P6 Cu3 P3 117.71(3) . . ?
C17 P1 C11 103.80(15) . . ?
C17 P1 C9 104.77(15) . . ?
C11 P1 C9 101.56(15) . . ?
C17 P1 Cu1 117.65(11) . . ?
C11 P1 Cu1 111.38(11) . . ?
C9 P1 Cu1 115.84(11) . . ?
C23 P2 C10 102.35(14) . . ?
C23 P2 C9 103.89(14) . . ?
C10 P2 C9 99.73(14) . . ?
C23 P2 Cu2 122.31(11) . . ?
C10 P2 Cu2 116.51(11) . . ?
C9 P2 Cu2 109.14(10) . . ?
C29 P3 C67 103.79(15) . . ?
C29 P3 C10 106.41(15) . . ?
C67 P3 C10 101.40(15) . . ?
C29 P3 Cu3 114.40(11) . . ?
C67 P3 Cu3 115.64(11) . . ?
C10 P3 Cu3 113.80(10) . . ?
C35 P4 C37 104.57(17) . . ?
C35 P4 C43 105.14(17) . . ?
C37 P4 C43 103.32(16) . . ?
C35 P4 Cu1 117.04(10) . . ?
C37 P4 Cu1 105.69(13) . . ?
C43 P4 Cu1 119.29(13) . . ?
C49 P5 C36 104.41(14) . . ?
C49 P5 C35 103.49(15) . . ?
C36 P5 C35 98.94(14) . . ?
C49 P5 Cu2 119.48(10) . . ?
C36 P5 Cu2 116.34(10) . . ?
C35 P5 Cu2 111.54(11) . . ?
C55 P6 C61 105.47(16) . . ?
C55 P6 C36 103.74(15) . . ?
C61 P6 C36 100.10(14) . . ?
C55 P6 Cu3 117.65(11) . . ?
C61 P6 Cu3 114.55(11) . . ?
C36 P6 Cu3 113.34(10) . . ?
F6 P7 F4 89.7(3) . . ?
F6 P7 F1 176.6(3) . . ?
F4 P7 F1 93.7(3) . . ?
F6 P7 F2 89.9(3) . . ?
F4 P7 F2 178.7(3) . . ?
F1 P7 F2 86.7(3) . . ?
F6 P7 F3 90.4(3) . . ?
F4 P7 F3 91.1(2) . . ?
F1 P7 F3 89.2(2) . . ?
F2 P7 F3 90.1(2) . . ?
F6 P7 F5 91.1(3) . . ?
F4 P7 F5 90.2(3) . . ?
F1 P7 F5 89.2(2) . . ?
F2 P7 F5 88.5(2) . . ?
F3 P7 F5 178.0(2) . . ?
F12 P8 F11 89.5(4) . . ?
F12 P8 F8 91.0(3) . . ?
F11 P8 F8 92.8(3) . . ?
F12 P8 F9 91.6(3) . . ?
F11 P8 F9 177.7(3) . . ?
F8 P8 F9 89.2(2) . . ?
F12 P8 F7 176.2(3) . . ?
F11 P8 F7 92.6(3) . . ?
F8 P8 F7 92.1(2) . . ?
F9 P8 F7 86.2(3) . . ?
F12 P8 F10 88.7(3) . . ?
F11 P8 F10 89.3(3) . . ?
F8 P8 F10 177.8(2) . . ?
F9 P8 F10 88.7(2) . . ?
F7 P8 F10 88.1(2) . . ?
F18 P9 F14 90.89(17) . . ?
F18 P9 F15 90.20(18) . . ?
F14 P9 F15 90.03(19) . . ?
F18 P9 F16 90.81(16) . . ?
F14 P9 F16 178.15(18) . . ?
F15 P9 F16 90.70(17) . . ?
F18 P9 F17 90.62(19) . . ?
F14 P9 F17 90.32(19) . . ?
F15 P9 F17 179.10(19) . . ?
F16 P9 F17 88.92(18) . . ?
F18 P9 F13 177.8(2) . . ?
F14 P9 F13 90.32(18) . . ?
F15 P9 F13 87.94(19) . . ?
F16 P9 F13 88.01(17) . . ?
F17 P9 F13 91.2(2) . . ?
C1 N1 Cu1 168.3(3) . . ?
C3 N2 Cu2 162.0(3) . . ?
C5 N3 Cu3 160.5(4) . . ?
C82 N4 Cu3 138.9(10) . . ?
C84 N5 Cu3 138.0(9) . . ?
N1 C1 C2 177.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 176.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 176.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C9 P2 114.16(16) . . ?
P1 C9 H9A 108.7 . . ?
P2 C9 H9A 108.7 . . ?
P1 C9 H9B 108.7 . . ?
P2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
P2 C10 P3 113.88(16) . . ?
P2 C10 H10A 108.8 . . ?
P3 C10 H10A 108.8 . . ?
P2 C10 H10B 108.8 . . ?
P3 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 P1 120.5(3) . . ?
C16 C11 P1 120.2(3) . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 119.7(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 P1 121.9(2) . . ?
C22 C17 P1 119.4(3) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 119.8(3) . . ?
C28 C23 P2 121.0(2) . . ?
C24 C23 P2 119.1(3) . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C34 C29 C30 119.1(3) . . ?
C34 C29 P3 123.3(3) . . ?
C30 C29 P3 117.6(2) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.2(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
P4 C35 P5 112.10(16) . . ?
P4 C35 H35A 109.2 . . ?
P5 C35 H35A 109.2 . . ?
P4 C35 H35B 109.2 . . ?
P5 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
P5 C36 P6 116.37(16) . . ?
P5 C36 H36A 108.2 . . ?
P6 C36 H36A 108.2 . . ?
P5 C36 H36B 108.2 . . ?
P6 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
C38 C37 C42 119.9(4) . . ?
C38 C37 P4 116.1(3) . . ?
C42 C37 P4 123.8(3) . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.3(5) . . ?
C37 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C48 C43 C44 120.3(4) . . ?
C48 C43 P4 120.5(3) . . ?
C44 C43 P4 119.2(3) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.8(6) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C47 118.0(6) . . ?
C43 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C50 C49 C54 119.3(3) . . ?
C50 C49 P5 122.2(3) . . ?
C54 C49 P5 118.5(3) . . ?
C49 C50 C51 120.7(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.6(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C56 C55 C60 119.9(3) . . ?
C56 C55 P6 122.3(3) . . ?
C60 C55 P6 117.8(3) . . ?
C55 C56 C57 119.2(4) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C66 C61 C62 118.4(3) . . ?
C66 C61 P6 122.6(3) . . ?
C62 C61 P6 118.9(3) . . ?
C63 C62 C61 120.9(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.3(4) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 121.2(5) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.6(5) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C72 C67 C68 119.4(3) . . ?
C72 C67 P3 117.2(3) . . ?
C68 C67 P3 123.4(3) . . ?
C67 C68 C69 120.4(4) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 119.5(4) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C72 121.0(4) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C67 C72 C71 119.5(4) . . ?
C67 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C73 122.3(5) . . ?
O1 C74 C75 121.4(5) . . ?
C73 C74 C75 116.3(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 C78 122.6(8) . . ?
O2 C77 C76 124.6(9) . . ?
C78 C77 C76 112.8(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O3 C80 C81 120.5(5) . . ?
O3 C80 C79 121.5(5) . . ?
C81 C80 C79 118.0(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 N4 176.3(14) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N5 C84 C85 160(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 P1 C9 P2 -76.9(2) . . . . ?
C11 P1 C9 P2 175.27(17) . . . . ?
Cu1 P1 C9 P2 54.44(19) . . . . ?
C23 P2 C9 P1 80.21(19) . . . . ?
C10 P2 C9 P1 -174.37(16) . . . . ?
Cu2 P2 C9 P1 -51.76(18) . . . . ?
C23 P2 C10 P3 -78.38(19) . . . . ?
C9 P2 C10 P3 174.95(16) . . . . ?
Cu2 P2 C10 P3 57.73(18) . . . . ?
C29 P3 C10 P2 77.5(2) . . . . ?
C67 P3 C10 P2 -174.30(17) . . . . ?
Cu3 P3 C10 P2 -49.46(18) . . . . ?
C17 P1 C11 C12 25.9(3) . . . . ?
C9 P1 C11 C12 134.4(3) . . . . ?
Cu1 P1 C11 C12 -101.7(3) . . . . ?
C17 P1 C11 C16 -157.1(3) . . . . ?
C9 P1 C11 C16 -48.6(3) . . . . ?
Cu1 P1 C11 C16 75.4(3) . . . . ?
C16 C11 C12 C13 0.6(6) . . . . ?
P1 C11 C12 C13 177.6(4) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
P1 C11 C16 C15 -177.6(3) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C11 P1 C17 C18 63.3(3) . . . . ?
C9 P1 C17 C18 -42.9(3) . . . . ?
Cu1 P1 C17 C18 -173.2(2) . . . . ?
C11 P1 C17 C22 -117.3(3) . . . . ?
C9 P1 C17 C22 136.6(3) . . . . ?
Cu1 P1 C17 C22 6.3(3) . . . . ?
C22 C17 C18 C19 -0.6(5) . . . . ?
P1 C17 C18 C19 178.9(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C17 -0.5(6) . . . . ?
C18 C17 C22 C21 0.5(5) . . . . ?
P1 C17 C22 C21 -179.0(3) . . . . ?
C10 P2 C23 C28 -44.2(3) . . . . ?
C9 P2 C23 C28 59.2(3) . . . . ?
Cu2 P2 C23 C28 -177.0(2) . . . . ?
C10 P2 C23 C24 133.2(3) . . . . ?
C9 P2 C23 C24 -123.4(3) . . . . ?
Cu2 P2 C23 C24 0.4(3) . . . . ?
C28 C23 C24 C25 -2.3(5) . . . . ?
P2 C23 C24 C25 -179.7(3) . . . . ?
C23 C24 C25 C26 2.6(6) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
P2 C23 C28 C27 177.7(3) . . . . ?
C26 C27 C28 C23 1.3(6) . . . . ?
C67 P3 C29 C34 -25.3(3) . . . . ?
C10 P3 C29 C34 81.3(3) . . . . ?
Cu3 P3 C29 C34 -152.2(3) . . . . ?
C67 P3 C29 C30 153.3(3) . . . . ?
C10 P3 C29 C30 -100.1(3) . . . . ?
Cu3 P3 C29 C30 26.4(3) . . . . ?
C34 C29 C30 C31 -2.7(5) . . . . ?
P3 C29 C30 C31 178.6(3) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C30 C31 C32 C33 -1.6(6) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C30 C29 C34 C33 3.1(5) . . . . ?
P3 C29 C34 C33 -178.4(3) . . . . ?
C32 C33 C34 C29 -2.7(6) . . . . ?
C37 P4 C35 P5 -168.69(17) . . . . ?
C43 P4 C35 P5 82.8(2) . . . . ?
Cu1 P4 C35 P5 -52.2(2) . . . . ?
C49 P5 C35 P4 -77.72(19) . . . . ?
C36 P5 C35 P4 175.01(17) . . . . ?
Cu2 P5 C35 P4 51.98(19) . . . . ?
C49 P5 C36 P6 78.9(2) . . . . ?
C35 P5 C36 P6 -174.58(17) . . . . ?
Cu2 P5 C36 P6 -55.1(2) . . . . ?
C55 P6 C36 P5 -82.0(2) . . . . ?
C61 P6 C36 P5 169.22(18) . . . . ?
Cu3 P6 C36 P5 46.8(2) . . . . ?
C35 P4 C37 C38 177.4(3) . . . . ?
C43 P4 C37 C38 -72.8(3) . . . . ?
Cu1 P4 C37 C38 53.3(3) . . . . ?
C35 P4 C37 C42 0.9(4) . . . . ?
C43 P4 C37 C42 110.7(4) . . . . ?
Cu1 P4 C37 C42 -123.2(3) . . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
P4 C37 C38 C39 -175.9(4) . . . . ?
C37 C38 C39 C40 0.3(8) . . . . ?
C38 C39 C40 C41 -0.3(8) . . . . ?
C39 C40 C41 C42 -0.6(8) . . . . ?
C38 C37 C42 C41 -1.7(6) . . . . ?
P4 C37 C42 C41 174.7(3) . . . . ?
C40 C41 C42 C37 1.7(7) . . . . ?
C35 P4 C43 C48 67.8(4) . . . . ?
C37 P4 C43 C48 -41.6(4) . . . . ?
Cu1 P4 C43 C48 -158.4(3) . . . . ?
C35 P4 C43 C44 -113.0(3) . . . . ?
C37 P4 C43 C44 137.6(3) . . . . ?
Cu1 P4 C43 C44 20.8(4) . . . . ?
C48 C43 C44 C45 1.2(7) . . . . ?
P4 C43 C44 C45 -178.0(4) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C44 C45 C46 C47 -0.5(9) . . . . ?
C45 C46 C47 C48 0.6(10) . . . . ?
C44 C43 C48 C47 -1.0(8) . . . . ?
P4 C43 C48 C47 178.2(4) . . . . ?
C46 C47 C48 C43 0.1(10) . . . . ?
C36 P5 C49 C50 48.9(3) . . . . ?
C35 P5 C49 C50 -54.2(3) . . . . ?
Cu2 P5 C49 C50 -178.9(3) . . . . ?
C36 P5 C49 C54 -131.9(3) . . . . ?
C35 P5 C49 C54 125.0(3) . . . . ?
Cu2 P5 C49 C54 0.2(3) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
P5 C49 C50 C51 179.1(3) . . . . ?
C49 C50 C51 C52 1.4(7) . . . . ?
C50 C51 C52 C53 -1.7(7) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C52 C53 C54 C49 0.8(7) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
P5 C49 C54 C53 179.7(3) . . . . ?
C61 P6 C55 C56 51.4(3) . . . . ?
C36 P6 C55 C56 -53.4(3) . . . . ?
Cu3 P6 C55 C56 -179.4(3) . . . . ?
C61 P6 C55 C60 -130.8(3) . . . . ?
C36 P6 C55 C60 124.4(3) . . . . ?
Cu3 P6 C55 C60 -1.6(3) . . . . ?
C60 C55 C56 C57 -1.6(6) . . . . ?
P6 C55 C56 C57 176.2(3) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C56 C57 C58 C59 2.3(7) . . . . ?
C57 C58 C59 C60 -1.5(8) . . . . ?
C58 C59 C60 C55 -0.8(7) . . . . ?
C56 C55 C60 C59 2.3(6) . . . . ?
P6 C55 C60 C59 -175.6(3) . . . . ?
C55 P6 C61 C66 26.0(4) . . . . ?
C36 P6 C61 C66 133.5(3) . . . . ?
Cu3 P6 C61 C66 -105.0(3) . . . . ?
C55 P6 C61 C62 -157.4(3) . . . . ?
C36 P6 C61 C62 -49.9(3) . . . . ?
Cu3 P6 C61 C62 71.7(3) . . . . ?
C66 C61 C62 C63 -0.5(6) . . . . ?
P6 C61 C62 C63 -177.3(3) . . . . ?
C61 C62 C63 C64 1.3(6) . . . . ?
C62 C63 C64 C65 -0.6(7) . . . . ?
C63 C64 C65 C66 -0.8(8) . . . . ?
C62 C61 C66 C65 -0.8(6) . . . . ?
P6 C61 C66 C65 175.8(3) . . . . ?
C64 C65 C66 C61 1.5(8) . . . . ?
C29 P3 C67 C72 -86.8(3) . . . . ?
C10 P3 C67 C72 162.9(3) . . . . ?
Cu3 P3 C67 C72 39.3(3) . . . . ?
C29 P3 C67 C68 93.1(3) . . . . ?
C10 P3 C67 C68 -17.2(3) . . . . ?
Cu3 P3 C67 C68 -140.8(3) . . . . ?
C72 C67 C68 C69 -0.5(6) . . . . ?
P3 C67 C68 C69 179.6(3) . . . . ?
C67 C68 C69 C70 1.2(7) . . . . ?
C68 C69 C70 C71 -1.4(7) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C68 C67 C72 C71 0.2(6) . . . . ?
P3 C67 C72 C71 -179.9(3) . . . . ?
C70 C71 C72 C67 -0.5(7) . . . . ?
Cu3 N5 C84 C85 -89(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
