# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_ir64sq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 Cu N7 O4, 2(F6 P)'
_chemical_formula_sum            'C37 H40 Cu F12 N7 O4 P2'
_chemical_formula_weight         1000.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.9700(7)
_cell_length_b                   8.7014(4)
_cell_length_c                   28.5460(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.070(2)
_cell_angle_gamma                90.00
_cell_volume                     5207.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4034
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.02

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32880
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9061
_reflns_number_gt                4619
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Due to the very poor quality of the crystals and their low diffraction
power, no better refinement was possible. The atoms of both arms 
(C26C27-C26aC27a and O2C32C33-O2aC32aC33a)  are disordered over two
 sites(0.57-0.43 and 0.45-0.55) respectively. However, 
two of the PF6 anions molecules were substantially disordered  and could not 
be modelled and were removed with squeeze  (Electron Count / Cell =    759).
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9061
_refine_ls_number_parameters     541
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2793
_refine_ls_wR_factor_gt          0.2543
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41640(4) 0.16523(9) 0.31884(2) 0.0382(3) Uani 1 1 d . . .
P1 P 0.22029(15) 0.0738(4) 0.34393(12) 0.0999(10) Uani 1 1 d . . .
P2 P 0.3992(2) 0.6529(3) 0.54549(7) 0.1148(14) Uani 1 1 d . . .
F1 F 0.2943(3) 0.0482(8) 0.3417(2) 0.118(2) Uani 1 1 d . . .
F2 F 0.2153(5) -0.0713(10) 0.3101(3) 0.173(3) Uani 1 1 d . . .
F4 F 0.2292(5) 0.2258(10) 0.3749(3) 0.189(4) Uani 1 1 d . . .
F5 F 0.2282(5) 0.1882(10) 0.2989(3) 0.173(3) Uani 1 1 d . . .
F6 F 0.2145(7) -0.0384(14) 0.3835(5) 0.298(8) Uani 1 1 d . . .
F8 F 0.3603(3) 0.6437(6) 0.59256(14) 0.0984(18) Uani 1 1 d . . .
F7 F 0.4378(5) 0.6553(8) 0.49907(18) 0.180(4) Uani 1 1 d . . .
F9 F 0.4606(7) 0.687(2) 0.5752(3) 0.346(12) Uani 1 1 d . . .
F10 F 0.3881(10) 0.8148(9) 0.5430(4) 0.365(12) Uani 1 1 d . . .
F11 F 0.4164(5) 0.4745(9) 0.5494(2) 0.184(4) Uani 1 1 d . . .
F12 F 0.3443(5) 0.5950(19) 0.5194(3) 0.300(9) Uani 1 1 d . . .
O1 O 0.6506(2) 0.4559(6) 0.21722(16) 0.0546(13) Uani 1 1 d . . .
O3 O 0.8598(4) 0.3242(8) 0.1029(3) 0.121(3) Uani 1 1 d . A .
N1 N 0.3727(2) 0.3736(6) 0.33110(18) 0.0455(14) Uani 1 1 d . . .
N2 N 0.4141(2) 0.1580(6) 0.38558(17) 0.0417(13) Uani 1 1 d . . .
N3 N 0.4494(3) -0.0520(6) 0.33095(16) 0.0418(13) Uani 1 1 d . . .
N4 N 0.5030(2) 0.2631(6) 0.29014(16) 0.0331(11) Uani 1 1 d . . .
N5 N 0.3998(2) 0.1448(6) 0.25039(15) 0.0344(12) Uani 1 1 d . A .
N6 N 0.7607(3) 0.4559(7) 0.1577(2) 0.0552(16) Uani 1 1 d . . .
N7 N 0.3560(4) 0.1078(18) 0.0140(3) 0.192(7) Uani 1 1 d D . .
C1 C 0.3525(3) 0.4767(9) 0.2988(3) 0.057(2) Uani 1 1 d . . .
C2 C 0.3278(3) 0.6161(9) 0.3125(3) 0.066(2) Uani 1 1 d . . .
H2 H 0.3128 0.6871 0.2896 0.080 Uiso 1 1 calc R . .
C3 C 0.3248(4) 0.6531(10) 0.3597(3) 0.070(2) Uani 1 1 d . . .
H3 H 0.3093 0.7506 0.3692 0.084 Uiso 1 1 calc R . .
C4 C 0.3447(3) 0.5455(9) 0.3931(3) 0.065(2) Uani 1 1 d . . .
H4 H 0.3424 0.5675 0.4256 0.078 Uiso 1 1 calc R . .
C5 C 0.3685(3) 0.4026(8) 0.3772(2) 0.0445(16) Uani 1 1 d . . .
C6 C 0.3890(4) 0.2808(8) 0.4086(2) 0.0518(18) Uani 1 1 d . . .
C7 C 0.3840(4) 0.2751(10) 0.4569(2) 0.063(2) Uani 1 1 d . . .
H7 H 0.3664 0.3591 0.4735 0.076 Uiso 1 1 calc R . .
C8 C 0.4058(4) 0.1396(9) 0.4816(2) 0.061(2) Uani 1 1 d . . .
H8 H 0.4039 0.1337 0.5148 0.074 Uiso 1 1 calc R . .
C9 C 0.4283(3) 0.0252(10) 0.4571(2) 0.058(2) Uani 1 1 d . . .
H9 H 0.4409 -0.0660 0.4731 0.069 Uiso 1 1 calc R . .
C10 C 0.4343(3) 0.0315(8) 0.4095(2) 0.0428(16) Uani 1 1 d . . .
C11 C 0.4553(3) -0.0896(7) 0.3773(2) 0.0405(15) Uani 1 1 d . . .
C12 C 0.4832(3) -0.2274(8) 0.3904(3) 0.0536(18) Uani 1 1 d . . .
H12 H 0.4884 -0.2503 0.4228 0.064 Uiso 1 1 calc R . .
C13 C 0.5030(4) -0.3294(9) 0.3588(3) 0.069(2) Uani 1 1 d . . .
H13 H 0.5204 -0.4257 0.3681 0.083 Uiso 1 1 calc R . .
C14 C 0.4973(4) -0.2896(9) 0.3119(3) 0.065(2) Uani 1 1 d . . .
H14 H 0.5124 -0.3577 0.2885 0.078 Uiso 1 1 calc R . .
C15 C 0.4701(4) -0.1519(8) 0.2990(2) 0.059(2) Uani 1 1 d . . .
H15 H 0.4658 -0.1272 0.2666 0.071 Uiso 1 1 calc R . .
C16 C 0.5563(3) 0.3094(7) 0.3123(2) 0.0482(17) Uani 1 1 d . A .
H16 H 0.5599 0.2971 0.3453 0.058 Uiso 1 1 calc R . .
C17 C 0.6071(3) 0.3756(7) 0.2883(2) 0.0443(16) Uani 1 1 d . . .
H17 H 0.6449 0.4056 0.3046 0.053 Uiso 1 1 calc R A .
C18 C 0.6014(3) 0.3963(7) 0.2415(2) 0.0417(15) Uani 1 1 d . A .
C19 C 0.5478(3) 0.3515(7) 0.2178(2) 0.0501(18) Uani 1 1 d . . .
H19 H 0.5432 0.3676 0.1849 0.060 Uiso 1 1 calc R A .
C20 C 0.4979(3) 0.2787(7) 0.24387(18) 0.0334(14) Uani 1 1 d . A .
C21 C 0.4410(3) 0.2100(7) 0.2212(2) 0.0377(15) Uani 1 1 d . . .
C22 C 0.4290(4) 0.2082(10) 0.1735(2) 0.073(3) Uani 1 1 d . A .
H22 H 0.4550 0.2650 0.1528 0.087 Uiso 1 1 calc R . .
C23 C 0.3799(4) 0.1247(12) 0.1572(3) 0.082(3) Uani 1 1 d . . .
C24 C 0.3362(4) 0.0512(9) 0.1858(2) 0.059(2) Uani 1 1 d . A .
H24 H 0.3011 -0.0061 0.1736 0.071 Uiso 1 1 calc R . .
C25 C 0.3477(3) 0.0678(8) 0.2329(2) 0.0479(17) Uani 1 1 d . . .
H25 H 0.3185 0.0242 0.2542 0.057 Uiso 1 1 calc R A .
C26 C 0.6435(7) 0.4834(19) 0.1696(5) 0.073(5) Uiso 0.572(14) 1 d P A 1
H26A H 0.6070 0.5534 0.1638 0.088 Uiso 0.572(14) 1 calc PR A 1
H26B H 0.6350 0.3858 0.1529 0.088 Uiso 0.572(14) 1 calc PR A 1
C27 C 0.7074(6) 0.5594(17) 0.1511(5) 0.065(4) Uiso 0.572(14) 1 d P A 1
H27A H 0.7022 0.5841 0.1174 0.078 Uiso 0.572(14) 1 calc PR A 1
H27B H 0.7159 0.6564 0.1682 0.078 Uiso 0.572(14) 1 calc PR A 1
C27A C 0.7372(15) 0.548(4) 0.1949(11) 0.132(12) Uiso 0.428(14) 1 d P A 2
H27C H 0.7748 0.5958 0.2105 0.158 Uiso 0.428(14) 1 calc PR A 2
H27D H 0.7123 0.6326 0.1802 0.158 Uiso 0.428(14) 1 calc PR A 2
C26A C 0.7016(16) 0.489(4) 0.2283(11) 0.132(12) Uiso 0.428(14) 1 d P A 2
H26C H 0.7233 0.3965 0.2409 0.159 Uiso 0.428(14) 1 calc PR A 2
H26D H 0.6994 0.5647 0.2541 0.159 Uiso 0.428(14) 1 calc PR A 2
C28 C 0.8139(5) 0.5489(11) 0.1370(4) 0.108(4) Uani 1 1 d . A .
H28A H 0.8206 0.6439 0.1555 0.130 Uiso 1 1 calc R . .
H28B H 0.8023 0.5787 0.1044 0.130 Uiso 1 1 calc R . .
C29 C 0.8778(6) 0.4491(19) 0.1373(6) 0.158(6) Uani 1 1 d . . .
H29B H 0.9147 0.5098 0.1264 0.190 Uiso 1 1 calc R A .
H29A H 0.8877 0.4068 0.1688 0.190 Uiso 1 1 calc R . .
C30 C 0.8152(4) 0.2237(10) 0.1263(3) 0.076(2) Uani 1 1 d . . .
H30A H 0.8282 0.2035 0.1592 0.091 Uiso 1 1 calc R A .
H30B H 0.8094 0.1250 0.1094 0.091 Uiso 1 1 calc R . .
C31 C 0.7515(11) 0.331(3) 0.1226(7) 0.228(9) Uani 1 1 d U A .
H31A H 0.7466 0.3746 0.0907 0.273 Uiso 1 1 calc R . .
H31B H 0.7130 0.2701 0.1296 0.273 Uiso 1 1 calc R . .
F3 F 0.1496(5) 0.1077(15) 0.3294(6) 0.266(6) Uani 1 1 d . . .
O2 O 0.3831(7) 0.0762(16) 0.1072(4) 0.063(4) Uiso 0.452(16) 1 d P A 1
C32 C 0.4255(10) 0.158(3) 0.0773(8) 0.102(8) Uiso 0.452(16) 1 d PD A 1
H32A H 0.4664 0.1013 0.0784 0.122 Uiso 0.452(16) 1 calc PR A 1
H32B H 0.4337 0.2583 0.0927 0.122 Uiso 0.452(16) 1 calc PR A 1
C33 C 0.4123(11) 0.192(5) 0.0274(10) 0.301 Uiso 0.452(16) 1 d PD A 1
H33A H 0.4053 0.3038 0.0228 0.361 Uiso 0.452(16) 1 calc PR A 1
H33B H 0.4487 0.1601 0.0081 0.361 Uiso 0.452(16) 1 calc PR A 1
O2A O 0.3515(5) 0.1445(12) 0.1122(3) 0.057(3) Uiso 0.548(16) 1 d PD A 2
C32A C 0.3881(8) 0.2304(19) 0.0813(5) 0.074(5) Uiso 0.548(16) 1 d PD A 2
H32C H 0.4247 0.2780 0.0983 0.089 Uiso 0.548(16) 1 calc PR A 2
H32D H 0.3619 0.3131 0.0669 0.089 Uiso 0.548(16) 1 calc PRD A 2
C33A C 0.4127(8) 0.117(5) 0.0423(8) 0.303 Uiso 0.548(16) 1 d PD A 2
H33C H 0.4487 0.1611 0.0249 0.363 Uiso 0.548(16) 1 calc PR A 2
H33D H 0.4251 0.0158 0.0554 0.363 Uiso 0.548(16) 1 calc PR A 2
C34 C 0.3385(9) 0.0819(18) -0.0395(4) 0.165(7) Uani 1 1 d D A .
H34A H 0.3703 0.1415 -0.0571 0.198 Uiso 1 1 calc R . .
H34B H 0.3477 -0.0277 -0.0458 0.198 Uiso 1 1 calc R . .
C35 C 0.2809(15) 0.111(4) -0.0612(11) 0.301(15) Uiso 1 1 d . . .
H35A H 0.2469 0.0432 -0.0493 0.361 Uiso 1 1 calc R A .
H35B H 0.2834 0.0990 -0.0956 0.361 Uiso 1 1 calc R . .
C37 C 0.2971(7) 0.169(3) 0.0295(6) 0.306 Uiso 1 1 d D A .
H37A H 0.2985 0.1798 0.0640 0.367 Uiso 1 1 calc R . .
H37B H 0.2621 0.0972 0.0210 0.367 Uiso 1 1 calc R . .
O4 O 0.2695(8) 0.291(2) -0.0462(6) 0.260(7) Uiso 1 1 d D A .
C36 C 0.2848(14) 0.319(3) 0.0078(10) 0.300 Uiso 1 1 d D . .
H36A H 0.3227 0.3862 0.0117 0.360 Uiso 1 1 calc R A .
H36B H 0.2482 0.3696 0.0229 0.360 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.908(5) . ?
Cu1 N5 1.986(4) . ?
Cu1 N3 2.040(5) . ?
Cu1 N1 2.064(6) . ?
Cu1 N4 2.179(5) . ?
P1 F6 1.499(9) . ?
P1 F3 1.561(11) . ?
P1 F1 1.570(7) . ?
P1 F2 1.593(8) . ?
P1 F4 1.600(8) . ?
P1 F5 1.636(8) . ?
P2 F10 1.429(7) . ?
P2 F12 1.449(10) . ?
P2 F9 1.556(13) . ?
P2 F7 1.566(6) . ?
P2 F8 1.586(5) . ?
P2 F11 1.597(7) . ?
O1 C26A 1.15(3) . ?
O1 C18 1.356(7) . ?
O1 C26 1.385(14) . ?
O3 C30 1.453(11) . ?
O3 C29 1.507(16) . ?
N1 C5 1.346(8) . ?
N1 C1 1.349(9) . ?
N2 C10 1.359(8) . ?
N2 C6 1.365(8) . ?
N3 C15 1.339(8) . ?
N3 C11 1.366(7) . ?
N4 C20 1.330(7) . ?
N4 C16 1.337(8) . ?
N5 C21 1.339(7) . ?
N5 C25 1.368(8) . ?
N6 C27A 1.42(3) . ?
N6 C27 1.444(15) . ?
N6 C31 1.49(2) . ?
N6 C28 1.509(10) . ?
N7 C37 1.422(14) . ?
N7 C33A 1.426(16) . ?
N7 C33 1.436(18) . ?
N7 C34 1.581(14) . ?
C1 C2 1.379(10) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.447(10) . ?
C6 C7 1.385(9) . ?
C7 C8 1.444(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.310(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.471(9) . ?
C11 C12 1.383(9) . ?
C12 C13 1.339(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.352(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(9) . ?
C19 C20 1.442(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.474(8) . ?
C21 C22 1.378(8) . ?
C22 C23 1.338(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(10) . ?
C23 O2A 1.415(11) . ?
C23 O2 1.491(14) . ?
C24 C25 1.367(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.593(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A C26A 1.33(4) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C28 C29 1.598(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.63(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O2 C32 1.43(3) . ?
C32 C33 1.476(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2A C32A 1.395(17) . ?
C32A C33A 1.582(18) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 C35 1.37(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O4 1.65(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C36 1.467(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O4 C36 1.59(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N5 166.5(2) . . ?
N2 Cu1 N3 79.3(2) . . ?
N5 Cu1 N3 97.8(2) . . ?
N2 Cu1 N1 80.8(2) . . ?
N5 Cu1 N1 100.1(2) . . ?
N3 Cu1 N1 159.3(2) . . ?
N2 Cu1 N4 115.2(2) . . ?
N5 Cu1 N4 78.30(19) . . ?
N3 Cu1 N4 98.2(2) . . ?
N1 Cu1 N4 95.51(19) . . ?
F6 P1 F3 103.5(9) . . ?
F6 P1 F1 91.8(6) . . ?
F3 P1 F1 162.0(7) . . ?
F6 P1 F2 86.3(7) . . ?
F3 P1 F2 86.4(6) . . ?
F1 P1 F2 85.2(5) . . ?
F6 P1 F4 97.6(7) . . ?
F3 P1 F4 95.3(6) . . ?
F1 P1 F4 92.0(5) . . ?
F2 P1 F4 175.3(6) . . ?
F6 P1 F5 176.7(6) . . ?
F3 P1 F5 77.6(7) . . ?
F1 P1 F5 86.6(4) . . ?
F2 P1 F5 90.7(5) . . ?
F4 P1 F5 85.3(5) . . ?
F10 P2 F12 101.0(11) . . ?
F10 P2 F9 88.4(10) . . ?
F12 P2 F9 170.6(10) . . ?
F10 P2 F7 91.8(4) . . ?
F12 P2 F7 89.3(6) . . ?
F9 P2 F7 91.3(5) . . ?
F10 P2 F8 90.4(4) . . ?
F12 P2 F8 90.1(6) . . ?
F9 P2 F8 88.9(3) . . ?
F7 P2 F8 177.8(4) . . ?
F10 P2 F11 176.1(11) . . ?
F12 P2 F11 82.8(7) . . ?
F9 P2 F11 87.9(9) . . ?
F7 P2 F11 87.3(4) . . ?
F8 P2 F11 90.6(4) . . ?
C26A O1 C18 132.1(17) . . ?
C26A O1 C26 108.0(17) . . ?
C18 O1 C26 119.9(7) . . ?
C30 O3 C29 107.0(8) . . ?
C5 N1 C1 121.3(6) . . ?
C5 N1 Cu1 111.6(4) . . ?
C1 N1 Cu1 127.1(5) . . ?
C10 N2 C6 120.8(5) . . ?
C10 N2 Cu1 121.0(4) . . ?
C6 N2 Cu1 118.2(4) . . ?
C15 N3 C11 118.8(6) . . ?
C15 N3 Cu1 126.8(4) . . ?
C11 N3 Cu1 114.2(4) . . ?
C20 N4 C16 119.4(5) . . ?
C20 N4 Cu1 111.2(4) . . ?
C16 N4 Cu1 129.5(4) . . ?
C21 N5 C25 120.0(5) . . ?
C21 N5 Cu1 118.2(4) . . ?
C25 N5 Cu1 121.8(4) . . ?
C27A N6 C27 58.0(14) . . ?
C27A N6 C31 150.5(17) . . ?
C27 N6 C31 106.1(11) . . ?
C27A N6 C28 104.9(14) . . ?
C27 N6 C28 100.9(8) . . ?
C31 N6 C28 102.4(10) . . ?
C37 N7 C33A 121.5(12) . . ?
C37 N7 C33 116.2(19) . . ?
C33A N7 C33 32(2) . . ?
C37 N7 C34 99.5(10) . . ?
C33A N7 C34 137.0(12) . . ?
C33 N7 C34 120.3(14) . . ?
N1 C1 C2 120.4(7) . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.3(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 116.3(6) . . ?
C4 C5 C6 123.2(6) . . ?
N2 C6 C7 119.2(6) . . ?
N2 C6 C5 112.9(5) . . ?
C7 C6 C5 127.9(7) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 118.2(6) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 122.8(7) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N2 C10 C9 119.8(6) . . ?
N2 C10 C11 111.1(5) . . ?
C9 C10 C11 128.8(6) . . ?
N3 C11 C12 120.0(6) . . ?
N3 C11 C10 114.3(6) . . ?
C12 C11 C10 125.6(6) . . ?
C13 C12 C11 121.8(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 117.7(7) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 121.4(6) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N4 C16 C17 121.9(6) . . ?
N4 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 O1 120.1(6) . . ?
C17 C18 C19 120.7(6) . . ?
O1 C18 C19 119.1(6) . . ?
C18 C19 C20 118.0(6) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N4 C20 C19 120.8(6) . . ?
N4 C20 C21 116.4(5) . . ?
C19 C20 C21 122.6(5) . . ?
N5 C21 C22 120.1(6) . . ?
N5 C21 C20 115.1(5) . . ?
C22 C21 C20 124.8(5) . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 123.6(7) . . ?
C22 C23 O2A 124.0(8) . . ?
C24 C23 O2A 108.6(7) . . ?
C22 C23 O2 116.1(8) . . ?
C24 C23 O2 118.3(8) . . ?
O2A C23 O2 36.1(5) . . ?
C25 C24 C23 114.9(7) . . ?
C25 C24 H24 122.5 . . ?
C23 C24 H24 122.5 . . ?
N5 C25 C24 122.4(6) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
O1 C26 C27 108.9(10) . . ?
O1 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O1 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N6 C27 C26 110.5(11) . . ?
N6 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
N6 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C26A C27A N6 122(3) . . ?
C26A C27A H27C 106.9 . . ?
N6 C27A H27C 106.9 . . ?
C26A C27A H27D 107.0 . . ?
N6 C27A H27D 106.9 . . ?
H27C C27A H27D 106.7 . . ?
O1 C26A C27A 116(3) . . ?
O1 C26A H26C 108.4 . . ?
C27A C26A H26C 108.4 . . ?
O1 C26A H26D 108.3 . . ?
C27A C26A H26D 108.4 . . ?
H26C C26A H26D 107.4 . . ?
N6 C28 C29 109.5(8) . . ?
N6 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N6 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O3 C29 C28 100.9(10) . . ?
O3 C29 H29B 111.6 . . ?
C28 C29 H29B 111.6 . . ?
O3 C29 H29A 111.6 . . ?
C28 C29 H29A 111.6 . . ?
H29B C29 H29A 109.4 . . ?
O3 C30 C31 99.2(10) . . ?
O3 C30 H30A 111.9 . . ?
C31 C30 H30A 111.9 . . ?
O3 C30 H30B 111.9 . . ?
C31 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
N6 C31 C30 106.3(14) . . ?
N6 C31 H31A 110.5 . . ?
C30 C31 H31A 110.5 . . ?
N6 C31 H31B 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C32 O2 C23 117.9(13) . . ?
O2 C32 C33 124.6(16) . . ?
O2 C32 H32A 106.2 . . ?
C33 C32 H32A 106.1 . . ?
O2 C32 H32B 106.2 . . ?
C33 C32 H32B 106.3 . . ?
H32A C32 H32B 106.4 . . ?
N7 C33 C32 106.9(19) . . ?
N7 C33 H33A 110.3 . . ?
C32 C33 H33A 110.2 . . ?
N7 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C32A O2A C23 114.3(10) . . ?
O2A C32A C33A 107.5(16) . . ?
O2A C32A H32C 110.2 . . ?
C33A C32A H32C 110.2 . . ?
O2A C32A H32D 110.2 . . ?
C33A C32A H32D 110.2 . . ?
H32C C32A H32D 108.5 . . ?
N7 C33A C32A 98.9(13) . . ?
N7 C33A H33C 112.0 . . ?
C32A C33A H33C 112.0 . . ?
N7 C33A H33D 112.0 . . ?
C32A C33A H33D 112.0 . . ?
H33C C33A H33D 109.7 . . ?
C35 C34 N7 126.7(19) . . ?
C35 C34 H34A 105.6 . . ?
N7 C34 H34A 105.6 . . ?
C35 C34 H34B 105.7 . . ?
N7 C34 H34B 105.6 . . ?
H34A C34 H34B 106.1 . . ?
C34 C35 O4 101(2) . . ?
C34 C35 H35A 111.6 . . ?
O4 C35 H35A 111.6 . . ?
C34 C35 H35B 111.6 . . ?
O4 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
N7 C37 C36 110.4(19) . . ?
N7 C37 H37A 109.6 . . ?
C36 C37 H37A 109.7 . . ?
N7 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C36 O4 C35 111.7(16) . . ?
C37 C36 O4 107.7(17) . . ?
C37 C36 H36A 110.1 . . ?
O4 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
O4 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 1017524'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ir431sq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H45 Cu N7 O2, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C41 H48 Cu F24 N8 O2 P4'
_chemical_formula_weight         1328.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2891(7)
_cell_length_b                   17.7944(8)
_cell_length_c                   19.6703(10)
_cell_angle_alpha                78.996(2)
_cell_angle_beta                 85.893(2)
_cell_angle_gamma                89.038(2)
_cell_volume                     2840.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3670
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.82

_exptl_crystal_description       plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1342
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17125
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9746
_reflns_number_gt                5887
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9746
_refine_ls_number_parameters     722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2160
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38132(8) 0.38323(4) 0.25809(3) 0.0281(2) Uani 1 1 d . . .
P1 P 0.7097(2) 0.04476(16) 0.37354(12) 0.0712(7) Uani 1 1 d . . .
P2 P 0.4902(2) 0.61889(10) 0.16549(10) 0.0460(5) Uani 1 1 d . . .
P3 P 0.8889(2) 0.65050(9) 0.48136(8) 0.0361(4) Uani 1 1 d . . .
P4 P 0.7332(4) 0.03962(15) 0.85462(19) 0.0971(10) Uani 1 1 d . . .
F1 F 0.5862(9) -0.0040(5) 0.3377(4) 0.141(3) Uani 1 1 d . . .
F2 F 0.6448(7) 0.1151(4) 0.3245(4) 0.156(4) Uani 1 1 d . . .
F3 F 0.8247(8) 0.0860(4) 0.4127(4) 0.132(2) Uani 1 1 d . . .
F4 F 0.7681(7) -0.0329(4) 0.4220(3) 0.113(2) Uani 1 1 d . . .
F5 F 0.8477(9) 0.0425(9) 0.3200(4) 0.241(7) Uani 1 1 d . . .
F6 F 0.5683(6) 0.0479(4) 0.4309(3) 0.1002(18) Uani 1 1 d . . .
F7 F 0.5125(6) 0.5287(2) 0.1783(3) 0.0821(15) Uani 1 1 d . . .
F8 F 0.3087(5) 0.6103(3) 0.1996(3) 0.0884(17) Uani 1 1 d . . .
F9 F 0.4720(6) 0.7094(2) 0.1590(3) 0.0895(17) Uani 1 1 d . . .
F10 F 0.6735(4) 0.6308(2) 0.1342(2) 0.0508(10) Uani 1 1 d . . .
F11 F 0.4270(6) 0.6235(4) 0.0913(3) 0.118(2) Uani 1 1 d . . .
F12 F 0.5497(6) 0.6156(3) 0.2414(2) 0.0821(14) Uani 1 1 d . . .
F13 F 0.8709(6) 0.6782(3) 0.4008(2) 0.0779(14) Uani 1 1 d . . .
F14 F 0.8699(5) 0.5639(2) 0.4728(2) 0.0622(11) Uani 1 1 d . . .
F15 F 0.9044(5) 0.6243(3) 0.56260(18) 0.0600(11) Uani 1 1 d . . .
F16 F 0.9103(6) 0.7368(2) 0.4901(3) 0.0721(13) Uani 1 1 d . . .
F17 F 1.0815(5) 0.6438(2) 0.4667(2) 0.0577(10) Uani 1 1 d . . .
F18 F 0.6972(5) 0.6561(2) 0.4977(2) 0.0583(10) Uani 1 1 d . . .
F19 F 0.7054(9) 0.1208(4) 0.8672(6) 0.184(4) Uani 1 1 d . . .
F20 F 0.8882(11) 0.0661(4) 0.8105(6) 0.178(4) Uani 1 1 d . . .
F21 F 0.7636(12) -0.0444(3) 0.8476(3) 0.143(3) Uani 1 1 d . . .
F22 F 0.5864(9) 0.0102(4) 0.9015(6) 0.174(4) Uani 1 1 d . . .
F23 F 0.644(2) 0.0519(6) 0.7864(7) 0.281(8) Uani 1 1 d . . .
F24 F 0.8298(15) 0.0207(5) 0.9142(5) 0.184(4) Uani 1 1 d . . .
O1 O 0.2125(5) 0.0370(2) 0.3537(2) 0.0393(10) Uani 1 1 d . . .
O2 O 0.3422(8) 0.2414(3) 0.0023(3) 0.0716(17) Uani 1 1 d . . .
N1 N 0.1766(6) 0.4493(3) 0.2564(3) 0.0356(11) Uani 1 1 d . . .
N2 N 0.4224(5) 0.4386(2) 0.3295(2) 0.0294(10) Uani 1 1 d . . .
N3 N 0.6190(6) 0.3517(3) 0.2728(3) 0.0388(12) Uani 1 1 d . . .
N4 N 0.3084(6) 0.2675(2) 0.3037(2) 0.0301(10) Uani 1 1 d . . .
N5 N 0.3561(6) 0.3413(3) 0.1734(2) 0.0365(12) Uani 1 1 d . . .
N6 N 0.2714(6) -0.1224(3) 0.3845(3) 0.0379(12) Uani 1 1 d . . .
N7 N 0.2268(8) 0.2001(3) -0.1117(3) 0.0555(16) Uani 1 1 d . . .
N8 N 0.899(4) 0.1978(10) 0.1028(11) 0.324(17) Uani 1 1 d . . .
C1 C 0.0570(7) 0.4509(4) 0.2153(4) 0.0499(18) Uani 1 1 d . . .
H1 H 0.0635 0.4202 0.1806 0.060 Uiso 1 1 calc R . .
C2 C -0.0804(9) 0.4977(5) 0.2220(5) 0.070(3) Uani 1 1 d . . .
H2 H -0.1642 0.4999 0.1911 0.084 Uiso 1 1 calc R . .
C3 C -0.0910(9) 0.5397(5) 0.2734(5) 0.067(3) Uani 1 1 d . . .
H3 H -0.1844 0.5700 0.2795 0.081 Uiso 1 1 calc R . .
C4 C 0.0316(10) 0.5382(4) 0.3159(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.0249 0.5675 0.3516 0.072 Uiso 1 1 calc R . .
C5 C 0.1685(7) 0.4926(3) 0.3063(3) 0.0378(14) Uani 1 1 d . . .
C6 C 0.3140(8) 0.4901(3) 0.3443(3) 0.0349(14) Uani 1 1 d . . .
C7 C 0.3507(11) 0.5374(4) 0.3909(4) 0.056(2) Uani 1 1 d . . .
H7 H 0.2734 0.5733 0.4034 0.068 Uiso 1 1 calc R . .
C8 C 0.4959(11) 0.5312(4) 0.4174(3) 0.059(2) Uani 1 1 d . . .
H8 H 0.5224 0.5646 0.4472 0.071 Uiso 1 1 calc R . .
C9 C 0.6095(10) 0.4766(4) 0.4020(3) 0.052(2) Uani 1 1 d . . .
H9 H 0.7118 0.4715 0.4214 0.063 Uiso 1 1 calc R . .
C10 C 0.5654(7) 0.4305(3) 0.3573(3) 0.0364(14) Uani 1 1 d . . .
C11 C 0.6691(7) 0.3720(4) 0.3317(4) 0.0442(17) Uani 1 1 d . . .
C12 C 0.8025(9) 0.3386(5) 0.3618(5) 0.070(3) Uani 1 1 d . . .
H12 H 0.8351 0.3525 0.4031 0.084 Uiso 1 1 calc R . .
C13 C 0.8883(10) 0.2858(5) 0.3329(7) 0.092(4) Uani 1 1 d . . .
H13 H 0.9801 0.2620 0.3543 0.110 Uiso 1 1 calc R . .
C14 C 0.8417(10) 0.2665(5) 0.2719(6) 0.079(3) Uani 1 1 d . . .
H14 H 0.9025 0.2308 0.2501 0.094 Uiso 1 1 calc R . .
C15 C 0.7072(8) 0.3000(4) 0.2445(5) 0.057(2) Uani 1 1 d . . .
H15 H 0.6735 0.2864 0.2033 0.069 Uiso 1 1 calc R . .
C16 C 0.2955(6) 0.2322(3) 0.3702(3) 0.0298(12) Uani 1 1 d . . .
H16 H 0.3097 0.2618 0.4047 0.036 Uiso 1 1 calc R . .
C17 C 0.2629(7) 0.1554(3) 0.3916(3) 0.0343(13) Uani 1 1 d . . .
H17 H 0.2545 0.1325 0.4395 0.041 Uiso 1 1 calc R . .
C18 C 0.2428(6) 0.1130(3) 0.3416(3) 0.0312(13) Uani 1 1 d . . .
C19 C 0.2606(7) 0.1477(3) 0.2721(3) 0.0365(14) Uani 1 1 d . . .
H19 H 0.2500 0.1189 0.2367 0.044 Uiso 1 1 calc R . .
C20 C 0.2939(7) 0.2249(3) 0.2555(3) 0.0335(13) Uani 1 1 d . . .
C21 C 0.3219(9) 0.2655(3) 0.1828(3) 0.0461(17) Uani 1 1 d . . .
C22 C 0.3152(10) 0.2284(4) 0.1277(3) 0.0542(19) Uani 1 1 d . . .
H22 H 0.2904 0.1754 0.1351 0.065 Uiso 1 1 calc R . .
C23 C 0.3465(11) 0.2714(4) 0.0596(4) 0.061(2) Uani 1 1 d . . .
C24 C 0.3747(12) 0.3495(5) 0.0521(4) 0.077(3) Uani 1 1 d . . .
H24 H 0.3906 0.3802 0.0070 0.093 Uiso 1 1 calc R . .
C25 C 0.3797(10) 0.3820(4) 0.1088(3) 0.058(2) Uani 1 1 d . . .
H25 H 0.4007 0.4353 0.1026 0.069 Uiso 1 1 calc R . .
C26 C 0.1811(8) -0.0020(4) 0.4232(4) 0.0478(17) Uani 1 1 d . . .
H26A H 0.0919 0.0230 0.4468 0.057 Uiso 1 1 calc R . .
H26B H 0.2787 -0.0031 0.4496 0.057 Uiso 1 1 calc R . .
C27 C 0.1346(8) -0.0814(4) 0.4173(4) 0.0524(18) Uani 1 1 d . . .
H27A H 0.0399 -0.0787 0.3889 0.063 Uiso 1 1 calc R . .
H27B H 0.1028 -0.1110 0.4641 0.063 Uiso 1 1 calc R . .
C28 C 0.3976(10) -0.1483(5) 0.4359(5) 0.080(3) Uani 1 1 d . . .
H28A H 0.3487 -0.1837 0.4770 0.096 Uiso 1 1 calc R . .
H28B H 0.4416 -0.1037 0.4516 0.096 Uiso 1 1 calc R . .
C29 C 0.5346(14) -0.1900(7) 0.3997(8) 0.092(3) Uani 1 1 d U . .
H29A H 0.5848 -0.1541 0.3593 0.110 Uiso 1 1 calc R . .
H29B H 0.6190 -0.2068 0.4325 0.110 Uiso 1 1 calc R . .
C30 C 0.4707(10) -0.2577(4) 0.3763(5) 0.069(2) Uani 1 1 d . . .
H30A H 0.4258 -0.2948 0.4170 0.083 Uiso 1 1 calc R . .
H30B H 0.5593 -0.2832 0.3528 0.083 Uiso 1 1 calc R . .
C31 C 0.3379(11) -0.2324(5) 0.3261(4) 0.068(2) Uani 1 1 d . . .
H31A H 0.3855 -0.1997 0.2831 0.081 Uiso 1 1 calc R . .
H31B H 0.2900 -0.2779 0.3134 0.081 Uiso 1 1 calc R . .
C32 C 0.2099(9) -0.1890(4) 0.3593(4) 0.062(2) Uani 1 1 d . . .
H32A H 0.1286 -0.1709 0.3253 0.075 Uiso 1 1 calc R . .
H32B H 0.1547 -0.2241 0.3989 0.075 Uiso 1 1 calc R . .
C33 C 0.3024(12) 0.1616(4) 0.0096(4) 0.066(2) Uani 1 1 d . . .
H33A H 0.1909 0.1518 0.0307 0.079 Uiso 1 1 calc R . .
H33B H 0.3780 0.1294 0.0395 0.079 Uiso 1 1 calc R . .
C34 C 0.3169(11) 0.1440(4) -0.0619(4) 0.067(2) Uani 1 1 d . . .
H34A H 0.4325 0.1445 -0.0785 0.080 Uiso 1 1 calc R . .
H34B H 0.2746 0.0920 -0.0603 0.080 Uiso 1 1 calc R . .
C35 C 0.2430(12) 0.1768(5) -0.1824(4) 0.075(3) Uani 1 1 d . . .
H35A H 0.1923 0.1262 -0.1795 0.090 Uiso 1 1 calc R . .
H35B H 0.3587 0.1731 -0.1979 0.090 Uiso 1 1 calc R . .
C36 C 0.1571(11) 0.2387(5) -0.2350(4) 0.068(2) Uani 1 1 d . . .
H36A H 0.2181 0.2873 -0.2422 0.081 Uiso 1 1 calc R . .
H36B H 0.1582 0.2220 -0.2802 0.081 Uiso 1 1 calc R . .
C37 C -0.0127(12) 0.2525(6) -0.2108(6) 0.088(3) Uani 1 1 d . . .
H37A H -0.0590 0.2944 -0.2444 0.106 Uiso 1 1 calc R . .
H37B H -0.0769 0.2058 -0.2095 0.106 Uiso 1 1 calc R . .
C38 C -0.0260(12) 0.2721(6) -0.1440(6) 0.093(3) Uani 1 1 d . . .
H38A H -0.1417 0.2757 -0.1285 0.111 Uiso 1 1 calc R . .
H38B H 0.0235 0.3230 -0.1466 0.111 Uiso 1 1 calc R . .
C39 C 0.0554(9) 0.2145(5) -0.0924(5) 0.067(2) Uani 1 1 d . . .
H39A H 0.0483 0.2320 -0.0474 0.081 Uiso 1 1 calc R . .
H39B H -0.0043 0.1656 -0.0855 0.081 Uiso 1 1 calc R . .
C40 C 0.832(3) 0.1375(11) 0.1238(10) 0.187(9) Uani 1 1 d . . .
C41 C 0.768(2) 0.0632(9) 0.1534(10) 0.173(7) Uani 1 1 d . . .
H41A H 0.8558 0.0256 0.1585 0.260 Uiso 1 1 calc R . .
H41B H 0.6898 0.0488 0.1230 0.260 Uiso 1 1 calc R . .
H41C H 0.7132 0.0644 0.1991 0.260 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.915(4) . ?
Cu1 N5 1.976(5) . ?
Cu1 N1 2.047(5) . ?
Cu1 N3 2.065(5) . ?
Cu1 N4 2.160(4) . ?
P1 F5 1.504(7) . ?
P1 F2 1.542(6) . ?
P1 F3 1.544(7) . ?
P1 F6 1.576(6) . ?
P1 F4 1.611(6) . ?
P1 F1 1.632(8) . ?
P2 F11 1.572(5) . ?
P2 F7 1.586(5) . ?
P2 F12 1.596(5) . ?
P2 F9 1.596(5) . ?
P2 F10 1.601(4) . ?
P2 F8 1.601(5) . ?
P3 F13 1.584(4) . ?
P3 F15 1.591(4) . ?
P3 F16 1.591(4) . ?
P3 F14 1.593(4) . ?
P3 F18 1.604(4) . ?
P3 F17 1.608(4) . ?
P4 F24 1.449(10) . ?
P4 F22 1.510(8) . ?
P4 F19 1.523(7) . ?
P4 F20 1.527(8) . ?
P4 F21 1.543(6) . ?
P4 F23 1.556(11) . ?
O1 C18 1.353(6) . ?
O1 C26 1.417(7) . ?
O2 C23 1.339(8) . ?
O2 C33 1.441(8) . ?
N1 C1 1.320(8) . ?
N1 C5 1.356(8) . ?
N2 C6 1.330(7) . ?
N2 C10 1.336(7) . ?
N3 C15 1.344(8) . ?
N3 C11 1.370(8) . ?
N4 C20 1.335(7) . ?
N4 C16 1.337(7) . ?
N5 C25 1.339(8) . ?
N5 C21 1.359(7) . ?
N6 C32 1.481(9) . ?
N6 C27 1.510(8) . ?
N6 C28 1.513(9) . ?
N7 C39 1.476(10) . ?
N7 C34 1.490(9) . ?
N7 C35 1.521(9) . ?
N8 C40 1.20(3) . ?
C1 C2 1.413(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(9) . ?
C6 C7 1.408(9) . ?
C7 C8 1.340(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.478(9) . ?
C11 C12 1.365(9) . ?
C12 C13 1.356(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(8) . ?
C19 C20 1.378(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.477(8) . ?
C21 C22 1.377(9) . ?
C22 C23 1.420(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(10) . ?
C24 C25 1.355(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.498(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.551(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.491(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.535(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.494(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.561(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.485(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.419(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.488(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.44(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N2 Cu1 N5 170.13(19) . . ?
N2 Cu1 N1 80.44(19) . . ?
N5 Cu1 N1 98.7(2) . . ?
N2 Cu1 N3 80.4(2) . . ?
N5 Cu1 N3 98.5(2) . . ?
N1 Cu1 N3 158.41(19) . . ?
N2 Cu1 N4 110.06(18) . . ?
N5 Cu1 N4 79.66(18) . . ?
N1 Cu1 N4 106.68(18) . . ?
N3 Cu1 N4 89.15(19) . . ?
F5 P1 F2 87.8(5) . . ?
F5 P1 F3 87.5(6) . . ?
F2 P1 F3 99.0(5) . . ?
F5 P1 F6 178.4(5) . . ?
F2 P1 F6 92.8(4) . . ?
F3 P1 F6 91.0(4) . . ?
F5 P1 F4 92.5(5) . . ?
F2 P1 F4 175.3(5) . . ?
F3 P1 F4 85.7(4) . . ?
F6 P1 F4 87.1(3) . . ?
F5 P1 F1 94.9(6) . . ?
F2 P1 F1 85.0(4) . . ?
F3 P1 F1 175.5(4) . . ?
F6 P1 F1 86.6(4) . . ?
F4 P1 F1 90.4(4) . . ?
F11 P2 F7 93.7(4) . . ?
F11 P2 F12 178.3(4) . . ?
F7 P2 F12 87.4(3) . . ?
F11 P2 F9 91.0(4) . . ?
F7 P2 F9 175.3(3) . . ?
F12 P2 F9 87.9(3) . . ?
F11 P2 F10 91.9(3) . . ?
F7 P2 F10 90.8(2) . . ?
F12 P2 F10 89.4(2) . . ?
F9 P2 F10 89.4(2) . . ?
F11 P2 F8 90.5(3) . . ?
F7 P2 F8 91.3(3) . . ?
F12 P2 F8 88.2(3) . . ?
F9 P2 F8 88.4(3) . . ?
F10 P2 F8 176.8(3) . . ?
F13 P3 F15 178.6(3) . . ?
F13 P3 F16 90.3(3) . . ?
F15 P3 F16 88.7(2) . . ?
F13 P3 F14 89.9(3) . . ?
F15 P3 F14 91.1(2) . . ?
F16 P3 F14 179.3(3) . . ?
F13 P3 F18 91.3(3) . . ?
F15 P3 F18 87.8(2) . . ?
F16 P3 F18 90.7(2) . . ?
F14 P3 F18 90.0(2) . . ?
F13 P3 F17 89.9(3) . . ?
F15 P3 F17 91.0(2) . . ?
F16 P3 F17 89.6(2) . . ?
F14 P3 F17 89.8(2) . . ?
F18 P3 F17 178.7(2) . . ?
F24 P4 F22 88.5(6) . . ?
F24 P4 F19 91.5(6) . . ?
F22 P4 F19 92.0(5) . . ?
F24 P4 F20 88.1(7) . . ?
F22 P4 F20 176.3(6) . . ?
F19 P4 F20 89.6(4) . . ?
F24 P4 F21 84.6(5) . . ?
F22 P4 F21 86.1(4) . . ?
F19 P4 F21 175.7(6) . . ?
F20 P4 F21 92.1(5) . . ?
F24 P4 F23 172.3(8) . . ?
F22 P4 F23 95.0(8) . . ?
F19 P4 F23 95.2(7) . . ?
F20 P4 F23 88.1(8) . . ?
F21 P4 F23 88.8(6) . . ?
C18 O1 C26 118.9(5) . . ?
C23 O2 C33 118.8(6) . . ?
C1 N1 C5 120.1(6) . . ?
C1 N1 Cu1 127.4(5) . . ?
C5 N1 Cu1 112.4(4) . . ?
C6 N2 C10 121.9(5) . . ?
C6 N2 Cu1 118.5(4) . . ?
C10 N2 Cu1 119.2(4) . . ?
C15 N3 C11 118.4(6) . . ?
C15 N3 Cu1 127.8(5) . . ?
C11 N3 Cu1 111.3(4) . . ?
C20 N4 C16 117.6(5) . . ?
C20 N4 Cu1 111.8(4) . . ?
C16 N4 Cu1 130.0(4) . . ?
C25 N5 C21 119.4(5) . . ?
C25 N5 Cu1 123.9(4) . . ?
C21 N5 Cu1 116.5(4) . . ?
C32 N6 C27 110.6(5) . . ?
C32 N6 C28 109.9(5) . . ?
C27 N6 C28 110.5(6) . . ?
C39 N7 C34 117.7(7) . . ?
C39 N7 C35 110.0(6) . . ?
C34 N7 C35 108.9(6) . . ?
N1 C1 C2 121.0(8) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.0(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.6(7) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 124.9(7) . . ?
N2 C6 C7 119.2(6) . . ?
N2 C6 C5 113.7(5) . . ?
C7 C6 C5 127.1(6) . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 116.7(7) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
N2 C10 C9 121.4(6) . . ?
N2 C10 C11 112.8(5) . . ?
C9 C10 C11 125.6(6) . . ?
C12 C11 N3 120.6(7) . . ?
C12 C11 C10 125.7(7) . . ?
N3 C11 C10 113.7(5) . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.0(8) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N3 C15 C14 123.0(8) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 C17 123.8(5) . . ?
N4 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
O1 C18 C17 125.3(5) . . ?
O1 C18 C19 115.1(5) . . ?
C17 C18 C19 119.6(5) . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 122.5(5) . . ?
N4 C20 C21 115.5(5) . . ?
C19 C20 C21 121.9(5) . . ?
N5 C21 C22 121.8(6) . . ?
N5 C21 C20 116.2(5) . . ?
C22 C21 C20 121.9(5) . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
O2 C23 C24 118.5(6) . . ?
O2 C23 C22 123.3(6) . . ?
C24 C23 C22 118.1(6) . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N5 C25 C24 122.1(6) . . ?
N5 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
O1 C26 C27 104.9(6) . . ?
O1 C26 H26A 110.8 . . ?
C27 C26 H26A 110.8 . . ?
O1 C26 H26B 110.8 . . ?
C27 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 N6 111.9(5) . . ?
C26 C27 H27A 109.2 . . ?
N6 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
N6 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N6 C28 C29 108.2(7) . . ?
N6 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
N6 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 C28 110.6(8) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 109.7(7) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 110.1(7) . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
N6 C32 C31 113.8(7) . . ?
N6 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
N6 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
O2 C33 C34 106.5(6) . . ?
O2 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
N7 C34 C33 112.1(7) . . ?
N7 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
N7 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N7 C35 C36 108.3(7) . . ?
N7 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
N7 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C37 C36 C35 112.4(7) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 112.8(8) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C39 111.5(9) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N7 C39 C38 114.7(8) . . ?
N7 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
N7 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N8 C40 C41 174(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 1017525'
