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

#######################################################################
#
#                 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_1

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

_chemical_formula_sum            'C42 H37 Cl Cu N P2'
_chemical_formula_moiety         'C42 H37 Cl Cu N P2'
_chemical_formula_weight         716.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.973(3)
_cell_length_b                   24.648(6)
_cell_length_c                   15.235(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.227(3)
_cell_angle_gamma                90.0000
_cell_volume                     3673.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10509
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.62
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.855

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

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28176
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             8328
_reflns_number_gt                7097
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1193
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     424
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0597P)²+0.8643P] 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         0.470
_refine_diff_density_min         -0.350
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14332(3) 0.118977(10) 0.296755(16) 0.02907(9) Uani 1.0 4 d . . .
Cl1 Cl 0.37480(6) 0.13732(3) 0.32676(4) 0.04592(16) Uani 1.0 4 d . . .
P1 P 0.12388(6) 0.02883(2) 0.27280(4) 0.03027(13) Uani 1.0 4 d . . .
P2 P 0.04051(6) 0.18561(2) 0.20447(4) 0.02846(13) Uani 1.0 4 d . . .
N1 N 0.0871(2) 0.13857(7) 0.41902(12) 0.0342(4) Uani 1.0 4 d . . .
C1 C -0.0467(3) 0.00064(8) 0.26875(15) 0.0349(5) Uani 1.0 4 d . . .
C2 C -0.0705(3) -0.05036(11) 0.3013(3) 0.0637(9) Uani 1.0 4 d . . .
C3 C -0.2035(4) -0.06750(13) 0.3011(3) 0.0796(12) Uani 1.0 4 d . . .
C4 C -0.3120(3) -0.03459(11) 0.2693(2) 0.0588(8) Uani 1.0 4 d . . .
C5 C -0.2900(3) 0.01588(10) 0.23641(19) 0.0489(7) Uani 1.0 4 d . . .
C6 C -0.1584(3) 0.03320(9) 0.23665(16) 0.0385(5) Uani 1.0 4 d . . .
C7 C 0.2345(3) -0.01315(9) 0.35599(15) 0.0358(5) Uani 1.0 4 d . . .
C8 C 0.3006(3) -0.05915(10) 0.33313(18) 0.0493(7) Uani 1.0 4 d . . .
C9 C 0.3859(3) -0.08925(13) 0.3972(3) 0.0640(9) Uani 1.0 4 d . . .
C10 C 0.4070(3) -0.07392(13) 0.4845(3) 0.0668(10) Uani 1.0 4 d . . .
C11 C 0.3415(4) -0.02883(13) 0.5088(2) 0.0721(10) Uani 1.0 4 d . . .
C12 C 0.2561(4) 0.00185(11) 0.44457(17) 0.0542(7) Uani 1.0 4 d . . .
C13 C 0.1733(3) 0.00632(9) 0.16934(15) 0.0367(5) Uani 1.0 4 d . . .
C14 C 0.0969(3) -0.02872(10) 0.10826(16) 0.0474(7) Uani 1.0 4 d . . .
C15 C 0.1422(4) -0.04256(12) 0.03015(18) 0.0611(9) Uani 1.0 4 d . . .
C16 C 0.2623(4) -0.02222(13) 0.01362(18) 0.0638(9) Uani 1.0 4 d . . .
C17 C 0.3402(4) 0.01220(12) 0.07445(19) 0.0593(8) Uani 1.0 4 d . . .
C18 C 0.2954(3) 0.02685(10) 0.15142(17) 0.0466(6) Uani 1.0 4 d . . .
C19 C -0.1448(3) 0.17906(8) 0.17777(15) 0.0311(5) Uani 1.0 4 d . . .
C20 C -0.2142(3) 0.17973(9) 0.24927(16) 0.0400(6) Uani 1.0 4 d . . .
C21 C -0.3517(3) 0.16892(11) 0.23612(19) 0.0501(7) Uani 1.0 4 d . . .
C22 C -0.4236(3) 0.15684(10) 0.1517(2) 0.0496(7) Uani 1.0 4 d . . .
C23 C -0.3582(3) 0.15608(10) 0.08042(18) 0.0483(7) Uani 1.0 4 d . . .
C24 C -0.2185(3) 0.16747(9) 0.09290(15) 0.0370(5) Uani 1.0 4 d . . .
C25 C 0.0681(3) 0.25284(8) 0.25642(14) 0.0344(5) Uani 1.0 4 d . . .
C26 C 0.2029(3) 0.26670(10) 0.29353(16) 0.0421(6) Uani 1.0 4 d . . .
C27 C 0.2326(4) 0.31684(10) 0.33431(17) 0.0513(7) Uani 1.0 4 d . . .
C28 C 0.1292(4) 0.35277(11) 0.34078(18) 0.0576(8) Uani 1.0 4 d . . .
C29 C -0.0039(4) 0.33904(10) 0.30607(19) 0.0581(8) Uani 1.0 4 d . . .
C30 C -0.0349(3) 0.28950(9) 0.26307(18) 0.0477(6) Uani 1.0 4 d . . .
C31 C 0.0874(3) 0.19635(9) 0.09590(15) 0.0340(5) Uani 1.0 4 d . . .
C32 C 0.0515(3) 0.24350(10) 0.04589(17) 0.0483(7) Uani 1.0 4 d . . .
C33 C 0.0870(4) 0.24995(13) -0.0364(2) 0.0634(9) Uani 1.0 4 d . . .
C34 C 0.1583(4) 0.21019(16) -0.0696(2) 0.0754(10) Uani 1.0 4 d . . .
C35 C 0.1955(4) 0.16328(15) -0.0209(2) 0.0772(11) Uani 1.0 4 d . . .
C36 C 0.1594(3) 0.15656(12) 0.06188(17) 0.0531(7) Uani 1.0 4 d . . .
C37 C 0.1567(3) 0.17651(9) 0.47208(15) 0.0381(5) Uani 1.0 4 d . . .
C38 C 0.1135(3) 0.19770(10) 0.54557(17) 0.0466(6) Uani 1.0 4 d . . .
C39 C -0.0071(3) 0.17966(10) 0.56796(16) 0.0438(6) Uani 1.0 4 d . . .
C40 C -0.0768(3) 0.13984(10) 0.51465(16) 0.0441(6) Uani 1.0 4 d . . .
C41 C -0.0275(3) 0.12042(9) 0.44223(16) 0.0405(6) Uani 1.0 4 d . . .
C42 C -0.0590(4) 0.20215(13) 0.6471(3) 0.0714(10) Uani 1.0 4 d . . .
H2 H 0.0042 -0.0736 0.3237 0.0764 Uiso 1.0 4 calc R . .
H3 H -0.2189 -0.1025 0.3233 0.0956 Uiso 1.0 4 calc R . .
H4 H -0.4024 -0.0465 0.2700 0.0705 Uiso 1.0 4 calc R . .
H5 H -0.3653 0.0388 0.2135 0.0586 Uiso 1.0 4 calc R . .
H6 H -0.1442 0.0683 0.2143 0.0462 Uiso 1.0 4 calc R . .
H8 H 0.2869 -0.0701 0.2722 0.0591 Uiso 1.0 4 calc R . .
H9 H 0.4299 -0.1207 0.3803 0.0767 Uiso 1.0 4 calc R . .
H10 H 0.4668 -0.0943 0.5286 0.0802 Uiso 1.0 4 calc R . .
H11 H 0.3548 -0.0186 0.5700 0.0866 Uiso 1.0 4 calc R . .
H12 H 0.2125 0.0333 0.4619 0.0651 Uiso 1.0 4 calc R . .
H14 H 0.0137 -0.0433 0.1195 0.0569 Uiso 1.0 4 calc R . .
H15 H 0.0891 -0.0663 -0.0119 0.0733 Uiso 1.0 4 calc R . .
H16 H 0.2922 -0.0318 -0.0398 0.0765 Uiso 1.0 4 calc R . .
H17 H 0.4245 0.0258 0.0635 0.0711 Uiso 1.0 4 calc R . .
H18 H 0.3483 0.0512 0.1926 0.0559 Uiso 1.0 4 calc R . .
H20 H -0.1655 0.1878 0.3078 0.0479 Uiso 1.0 4 calc R . .
H21 H -0.3974 0.1698 0.2853 0.0601 Uiso 1.0 4 calc R . .
H22 H -0.5185 0.1490 0.1428 0.0595 Uiso 1.0 4 calc R . .
H23 H -0.4081 0.1478 0.0223 0.0579 Uiso 1.0 4 calc R . .
H24 H -0.1739 0.1673 0.0432 0.0444 Uiso 1.0 4 calc R . .
H26 H 0.2746 0.2417 0.2909 0.0505 Uiso 1.0 4 calc R . .
H27 H 0.3249 0.3264 0.3579 0.0615 Uiso 1.0 4 calc R . .
H28 H 0.1499 0.3869 0.3692 0.0691 Uiso 1.0 4 calc R . .
H29 H -0.0754 0.3635 0.3114 0.0697 Uiso 1.0 4 calc R . .
H30 H -0.1272 0.2807 0.2381 0.0572 Uiso 1.0 4 calc R . .
H32 H 0.0022 0.2713 0.0689 0.0580 Uiso 1.0 4 calc R . .
H33 H 0.0618 0.2821 -0.0700 0.0760 Uiso 1.0 4 calc R . .
H34 H 0.1825 0.2147 -0.1265 0.0904 Uiso 1.0 4 calc R . .
H35 H 0.2456 0.1358 -0.0441 0.0927 Uiso 1.0 4 calc R . .
H36 H 0.1844 0.1243 0.0952 0.0637 Uiso 1.0 4 calc R . .
H37 H 0.2400 0.1895 0.4584 0.0457 Uiso 1.0 4 calc R . .
H38 H 0.1665 0.2247 0.5809 0.0560 Uiso 1.0 4 calc R . .
H40 H -0.1593 0.1256 0.5277 0.0529 Uiso 1.0 4 calc R . .
H41 H -0.0776 0.0927 0.4069 0.0486 Uiso 1.0 4 calc R . .
H42A H -0.0657 0.1728 0.6894 0.0857 Uiso 1.0 4 calc R . .
H42B H -0.1495 0.2183 0.6266 0.0857 Uiso 1.0 4 calc R . .
H42C H 0.0044 0.2299 0.6766 0.0857 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3092(9) yes . .
Cu1 P1 2.2539(8) yes . .
Cu1 P2 2.2725(7) yes . .
Cu1 N1 2.103(2) yes . .
P1 C1 1.827(3) yes . .
P1 C7 1.830(3) yes . .
P1 C13 1.827(3) yes . .
P2 C19 1.821(3) yes . .
P2 C25 1.834(2) yes . .
P2 C31 1.824(3) yes . .
N1 C37 1.338(3) yes . .
N1 C41 1.337(4) yes . .
C1 C2 1.389(4) yes . .
C1 C6 1.383(4) yes . .
C2 C3 1.391(5) yes . .
C3 C4 1.363(5) yes . .
C4 C5 1.375(4) yes . .
C5 C6 1.379(4) yes . .
C7 C8 1.390(4) yes . .
C7 C12 1.375(4) yes . .
C8 C9 1.379(4) yes . .
C9 C10 1.360(5) yes . .
C10 C11 1.376(5) yes . .
C11 C12 1.390(4) yes . .
C13 C14 1.384(4) yes . .
C13 C18 1.394(4) yes . .
C14 C15 1.395(5) yes . .
C15 C16 1.366(6) yes . .
C16 C17 1.379(5) yes . .
C17 C18 1.382(5) yes . .
C19 C20 1.400(4) yes . .
C19 C24 1.387(3) yes . .
C20 C21 1.373(4) yes . .
C21 C22 1.378(4) yes . .
C22 C23 1.371(5) yes . .
C23 C24 1.398(4) yes . .
C25 C26 1.396(4) yes . .
C25 C30 1.387(4) yes . .
C26 C27 1.389(4) yes . .
C27 C28 1.378(5) yes . .
C28 C29 1.372(5) yes . .
C29 C30 1.392(4) yes . .
C31 C32 1.398(4) yes . .
C31 C36 1.375(4) yes . .
C32 C33 1.376(5) yes . .
C33 C34 1.365(6) yes . .
C34 C35 1.385(5) yes . .
C35 C36 1.387(5) yes . .
C37 C38 1.378(4) yes . .
C38 C39 1.386(5) yes . .
C39 C40 1.373(4) yes . .
C39 C42 1.507(5) yes . .
C40 C41 1.378(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Cu1 P1 106.04(3) yes . . .
Cl1 Cu1 P2 107.11(3) yes . . .
Cl1 Cu1 N1 102.03(6) yes . . .
P1 Cu1 P2 126.73(3) yes . . .
P1 Cu1 N1 109.90(6) yes . . .
P2 Cu1 N1 102.47(6) yes . . .
Cu1 P1 C1 115.50(8) yes . . .
Cu1 P1 C7 115.09(8) yes . . .
Cu1 P1 C13 114.20(8) yes . . .
C1 P1 C7 103.88(11) yes . . .
C1 P1 C13 105.13(11) yes . . .
C7 P1 C13 101.44(11) yes . . .
Cu1 P2 C19 112.97(8) yes . . .
Cu1 P2 C25 111.98(7) yes . . .
Cu1 P2 C31 120.10(8) yes . . .
C19 P2 C25 103.72(11) yes . . .
C19 P2 C31 103.82(11) yes . . .
C25 P2 C31 102.52(11) yes . . .
Cu1 N1 C37 119.92(17) yes . . .
Cu1 N1 C41 123.11(15) yes . . .
C37 N1 C41 116.3(2) yes . . .
P1 C1 C2 123.73(19) yes . . .
P1 C1 C6 118.16(17) yes . . .
C2 C1 C6 118.0(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
C2 C3 C4 120.7(3) yes . . .
C3 C4 C5 119.7(3) yes . . .
C4 C5 C6 119.9(3) yes . . .
C1 C6 C5 121.5(3) yes . . .
P1 C7 C8 122.63(18) yes . . .
P1 C7 C12 119.07(19) yes . . .
C8 C7 C12 118.3(3) yes . . .
C7 C8 C9 121.3(3) yes . . .
C8 C9 C10 120.0(3) yes . . .
C9 C10 C11 119.8(3) yes . . .
C10 C11 C12 120.5(3) yes . . .
C7 C12 C11 120.2(3) yes . . .
P1 C13 C14 124.3(2) yes . . .
P1 C13 C18 116.83(17) yes . . .
C14 C13 C18 118.8(3) yes . . .
C13 C14 C15 119.9(3) yes . . .
C14 C15 C16 120.6(3) yes . . .
C15 C16 C17 120.1(3) yes . . .
C16 C17 C18 119.9(4) yes . . .
C13 C18 C17 120.7(3) yes . . .
P2 C19 C20 117.35(16) yes . . .
P2 C19 C24 123.84(19) yes . . .
C20 C19 C24 118.4(2) yes . . .
C19 C20 C21 121.0(3) yes . . .
C20 C21 C22 120.1(3) yes . . .
C21 C22 C23 120.1(3) yes . . .
C22 C23 C24 120.3(3) yes . . .
C19 C24 C23 120.1(3) yes . . .
P2 C25 C26 116.61(18) yes . . .
P2 C25 C30 124.68(18) yes . . .
C26 C25 C30 118.7(2) yes . . .
C25 C26 C27 120.3(3) yes . . .
C26 C27 C28 120.4(3) yes . . .
C27 C28 C29 119.7(3) yes . . .
C28 C29 C30 120.5(3) yes . . .
C25 C30 C29 120.4(3) yes . . .
P2 C31 C32 122.1(2) yes . . .
P2 C31 C36 118.90(19) yes . . .
C32 C31 C36 119.0(3) yes . . .
C31 C32 C33 120.6(3) yes . . .
C32 C33 C34 120.0(3) yes . . .
C33 C34 C35 120.3(4) yes . . .
C34 C35 C36 119.8(4) yes . . .
C31 C36 C35 120.3(3) yes . . .
N1 C37 C38 123.2(3) yes . . .
C37 C38 C39 120.1(3) yes . . .
C38 C39 C40 116.6(3) yes . . .
C38 C39 C42 121.9(3) yes . . .
C40 C39 C42 121.5(3) yes . . .
C39 C40 C41 120.2(3) yes . . .
N1 C41 C40 123.5(3) yes . . .
C1 C2 H2 119.866 no . . .
C3 C2 H2 119.888 no . . .
C2 C3 H3 119.656 no . . .
C4 C3 H3 119.662 no . . .
C3 C4 H4 120.142 no . . .
C5 C4 H4 120.136 no . . .
C4 C5 H5 120.038 no . . .
C6 C5 H5 120.060 no . . .
C1 C6 H6 119.268 no . . .
C5 C6 H6 119.262 no . . .
C7 C8 H8 119.372 no . . .
C9 C8 H8 119.372 no . . .
C8 C9 H9 120.018 no . . .
C10 C9 H9 120.002 no . . .
C9 C10 H10 120.106 no . . .
C11 C10 H10 120.126 no . . .
C10 C11 H11 119.728 no . . .
C12 C11 H11 119.740 no . . .
C7 C12 H12 119.919 no . . .
C11 C12 H12 119.915 no . . .
C13 C14 H14 120.057 no . . .
C15 C14 H14 120.057 no . . .
C14 C15 H15 119.705 no . . .
C16 C15 H15 119.700 no . . .
C15 C16 H16 119.974 no . . .
C17 C16 H16 119.950 no . . .
C16 C17 H17 120.057 no . . .
C18 C17 H17 120.059 no . . .
C13 C18 H18 119.643 no . . .
C17 C18 H18 119.657 no . . .
C19 C20 H20 119.493 no . . .
C21 C20 H20 119.482 no . . .
C20 C21 H21 119.959 no . . .
C22 C21 H21 119.955 no . . .
C21 C22 H22 119.954 no . . .
C23 C22 H22 119.960 no . . .
C22 C23 H23 119.835 no . . .
C24 C23 H23 119.842 no . . .
C19 C24 H24 119.974 no . . .
C23 C24 H24 119.954 no . . .
C25 C26 H26 119.877 no . . .
C27 C26 H26 119.873 no . . .
C26 C27 H27 119.788 no . . .
C28 C27 H27 119.790 no . . .
C27 C28 H28 120.148 no . . .
C29 C28 H28 120.139 no . . .
C28 C29 H29 119.756 no . . .
C30 C29 H29 119.758 no . . .
C25 C30 H30 119.786 no . . .
C29 C30 H30 119.801 no . . .
C31 C32 H32 119.720 no . . .
C33 C32 H32 119.713 no . . .
C32 C33 H33 119.990 no . . .
C34 C33 H33 119.998 no . . .
C33 C34 H34 119.856 no . . .
C35 C34 H34 119.852 no . . .
C34 C35 H35 120.086 no . . .
C36 C35 H35 120.084 no . . .
C31 C36 H36 119.850 no . . .
C35 C36 H36 119.857 no . . .
N1 C37 H37 118.392 no . . .
C38 C37 H37 118.395 no . . .
C37 C38 H38 119.932 no . . .
C39 C38 H38 119.932 no . . .
C39 C40 H40 119.887 no . . .
C41 C40 H40 119.889 no . . .
N1 C41 H41 118.252 no . . .
C40 C41 H41 118.250 no . . .
C39 C42 H42A 109.477 no . . .
C39 C42 H42B 109.475 no . . .
C39 C42 H42C 109.470 no . . .
H42A C42 H42B 109.474 no . . .
H42A C42 H42C 109.470 no . . .
H42B C42 H42C 109.461 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Cu1 P1 C1 168.62(3) no . . . .
Cl1 Cu1 P1 C7 47.50(4) no . . . .
Cl1 Cu1 P1 C13 -69.28(4) no . . . .
Cl1 Cu1 P2 C19 -177.44(3) no . . . .
Cl1 Cu1 P2 C25 -60.77(4) no . . . .
Cl1 Cu1 P2 C31 59.51(4) no . . . .
Cl1 Cu1 N1 C37 29.00(13) no . . . .
Cl1 Cu1 N1 C41 -160.49(12) no . . . .
P1 Cu1 P2 C19 56.38(5) no . . . .
P1 Cu1 P2 C25 173.05(3) no . . . .
P1 Cu1 P2 C31 -66.68(5) no . . . .
P2 Cu1 P1 C1 -64.76(5) no . . . .
P2 Cu1 P1 C7 174.12(3) no . . . .
P2 Cu1 P1 C13 57.34(5) no . . . .
P1 Cu1 N1 C37 141.18(11) no . . . .
P1 Cu1 N1 C41 -48.31(14) no . . . .
N1 Cu1 P1 C1 59.07(7) no . . . .
N1 Cu1 P1 C7 -62.05(7) no . . . .
N1 Cu1 P1 C13 -178.83(6) no . . . .
P2 Cu1 N1 C37 -81.82(12) no . . . .
P2 Cu1 N1 C41 88.70(13) no . . . .
N1 Cu1 P2 C19 -70.49(6) no . . . .
N1 Cu1 P2 C25 46.18(7) no . . . .
N1 Cu1 P2 C31 166.45(6) no . . . .
Cu1 P1 C1 C2 -144.47(14) no . . . .
Cu1 P1 C1 C6 31.30(18) no . . . .
Cu1 P1 C7 C8 -140.21(14) no . . . .
Cu1 P1 C7 C12 38.2(2) no . . . .
Cu1 P1 C13 C14 -132.76(14) no . . . .
Cu1 P1 C13 C18 46.32(17) no . . . .
C1 P1 C7 C8 92.54(19) no . . . .
C1 P1 C7 C12 -89.04(18) no . . . .
C7 P1 C1 C2 -17.5(2) no . . . .
C7 P1 C1 C6 158.29(15) no . . . .
C1 P1 C13 C14 -5.14(19) no . . . .
C1 P1 C13 C18 173.94(14) no . . . .
C13 P1 C1 C2 88.70(18) no . . . .
C13 P1 C1 C6 -95.53(17) no . . . .
C7 P1 C13 C14 102.82(18) no . . . .
C7 P1 C13 C18 -78.10(16) no . . . .
C13 P1 C7 C8 -16.4(2) no . . . .
C13 P1 C7 C12 162.03(17) no . . . .
Cu1 P2 C19 C20 59.07(15) no . . . .
Cu1 P2 C19 C24 -113.42(14) no . . . .
Cu1 P2 C25 C26 50.77(17) no . . . .
Cu1 P2 C25 C30 -127.50(14) no . . . .
Cu1 P2 C31 C32 -165.23(11) no . . . .
Cu1 P2 C31 C36 15.36(18) no . . . .
C19 P2 C25 C26 172.89(14) no . . . .
C19 P2 C25 C30 -5.4(2) no . . . .
C25 P2 C19 C20 -62.39(15) no . . . .
C25 P2 C19 C24 125.12(15) no . . . .
C19 P2 C31 C32 67.39(17) no . . . .
C19 P2 C31 C36 -112.01(15) no . . . .
C31 P2 C19 C20 -169.23(13) no . . . .
C31 P2 C19 C24 18.28(18) no . . . .
C25 P2 C31 C32 -40.36(18) no . . . .
C25 P2 C31 C36 140.24(15) no . . . .
C31 P2 C25 C26 -79.29(16) no . . . .
C31 P2 C25 C30 102.44(18) no . . . .
Cu1 N1 C37 C38 169.31(13) no . . . .
Cu1 N1 C41 C40 -168.89(13) no . . . .
C37 N1 C41 C40 1.9(3) no . . . .
C41 N1 C37 C38 -1.8(3) no . . . .
P1 C1 C2 C3 175.75(18) no . . . .
P1 C1 C6 C5 -176.20(15) no . . . .
C2 C1 C6 C5 -0.2(4) no . . . .
C6 C1 C2 C3 -0.0(4) no . . . .
C1 C2 C3 C4 -0.2(6) no . . . .
C2 C3 C4 C5 0.6(6) no . . . .
C3 C4 C5 C6 -0.8(5) no . . . .
C4 C5 C6 C1 0.6(4) no . . . .
P1 C7 C8 C9 178.47(17) no . . . .
P1 C7 C12 C11 -178.88(18) no . . . .
C8 C7 C12 C11 -0.4(4) no . . . .
C12 C7 C8 C9 0.0(4) no . . . .
C7 C8 C9 C10 -0.3(5) no . . . .
C8 C9 C10 C11 1.0(5) no . . . .
C9 C10 C11 C12 -1.3(5) no . . . .
C10 C11 C12 C7 1.1(5) no . . . .
P1 C13 C14 C15 178.64(15) no . . . .
P1 C13 C18 C17 -179.67(15) no . . . .
C14 C13 C18 C17 -0.5(4) no . . . .
C18 C13 C14 C15 -0.4(4) no . . . .
C13 C14 C15 C16 0.6(4) no . . . .
C14 C15 C16 C17 0.2(5) no . . . .
C15 C16 C17 C18 -1.1(5) no . . . .
C16 C17 C18 C13 1.3(4) no . . . .
P2 C19 C20 C21 -172.57(14) no . . . .
P2 C19 C24 C23 171.55(13) no . . . .
C20 C19 C24 C23 -0.9(3) no . . . .
C24 C19 C20 C21 0.3(3) no . . . .
C19 C20 C21 C22 0.4(4) no . . . .
C20 C21 C22 C23 -0.6(4) no . . . .
C21 C22 C23 C24 0.1(4) no . . . .
C22 C23 C24 C19 0.7(4) no . . . .
P2 C25 C26 C27 -179.89(15) no . . . .
P2 C25 C30 C29 178.16(16) no . . . .
C26 C25 C30 C29 -0.1(4) no . . . .
C30 C25 C26 C27 -1.5(4) no . . . .
C25 C26 C27 C28 1.8(4) no . . . .
C26 C27 C28 C29 -0.5(4) no . . . .
C27 C28 C29 C30 -1.1(5) no . . . .
C28 C29 C30 C25 1.4(5) no . . . .
P2 C31 C32 C33 -179.10(15) no . . . .
P2 C31 C36 C35 179.40(16) no . . . .
C32 C31 C36 C35 -0.0(4) no . . . .
C36 C31 C32 C33 0.3(4) no . . . .
C31 C32 C33 C34 -0.2(5) no . . . .
C32 C33 C34 C35 -0.1(5) no . . . .
C33 C34 C35 C36 0.4(5) no . . . .
C34 C35 C36 C31 -0.3(5) no . . . .
N1 C37 C38 C39 0.3(4) no . . . .
C37 C38 C39 C40 1.2(4) no . . . .
C37 C38 C39 C42 -179.30(19) no . . . .
C38 C39 C40 C41 -1.1(4) no . . . .
C42 C39 C40 C41 179.4(3) no . . . .
C39 C40 C41 N1 -0.5(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C37 3.527(3) no . .
N1 C39 2.809(4) no . .
C1 C4 2.787(4) no . .
C1 C14 3.149(4) no . .
C2 C5 2.755(4) no . .
C2 C7 3.131(4) no . .
C3 C6 2.738(5) no . .
C7 C10 2.780(4) no . .
C7 C18 3.434(4) no . .
C8 C11 2.732(4) no . .
C8 C13 3.035(4) no . .
C8 C18 3.479(4) no . .
C9 C12 2.757(5) no . .
C13 C16 2.781(4) no . .
C14 C17 2.767(5) no . .
C15 C18 2.752(4) no . .
C19 C22 2.785(4) no . .
C19 C30 3.122(3) no . .
C19 C32 3.453(4) no . .
C20 C23 2.753(4) no . .
C20 C25 3.327(4) no . .
C20 C30 3.228(4) no . .
C20 C41 3.481(4) no . .
C21 C24 2.767(4) no . .
C24 C31 3.124(4) no . .
C24 C32 3.468(4) no . .
C25 C28 2.790(4) no . .
C25 C32 3.188(4) no . .
C26 C29 2.761(4) no . .
C26 C31 3.471(4) no . .
C27 C30 2.761(4) no . .
C31 C34 2.769(5) no . .
C32 C35 2.752(5) no . .
C33 C36 2.764(5) no . .
C37 C40 2.692(4) no . .
C38 C41 2.687(4) no . .
Cl1 C21 3.379(4) no . 1_655
C8 C28 3.598(4) no . 2_545
C10 C11 3.552(5) no . 3_656
C11 C10 3.552(5) no . 3_656
C11 C11 3.524(6) no . 3_656
C14 C15 3.356(4) no . 3_555
C15 C14 3.356(4) no . 3_555
C15 C15 3.504(5) no . 3_555
C21 Cl1 3.379(4) no . 1_455
C28 C8 3.598(4) no . 2_555
Cu1 H6 3.1564 no . .
Cu1 H12 3.2546 no . .
Cu1 H18 3.2798 no . .
Cu1 H20 3.5482 no . .
Cu1 H26 3.3054 no . .
Cu1 H36 3.1787 no . .
Cu1 H37 3.0150 no . .
Cu1 H41 3.0874 no . .
Cl1 H18 2.9237 no . .
Cl1 H26 2.7766 no . .
Cl1 H37 2.9213 no . .
P1 H2 2.9605 no . .
P1 H6 2.8218 no . .
P1 H8 2.9310 no . .
P1 H12 2.8461 no . .
P1 H14 2.9707 no . .
P1 H18 2.8060 no . .
P1 H41 3.5052 no . .
P2 H6 3.4481 no . .
P2 H20 2.8213 no . .
P2 H24 2.9613 no . .
P2 H26 2.8112 no . .
P2 H30 2.9820 no . .
P2 H32 2.9276 no . .
P2 H36 2.8363 no . .
N1 H12 2.9001 no . .
N1 H20 3.0041 no . .
N1 H38 3.2343 no . .
N1 H40 3.2352 no . .
C1 H3 3.2649 no . .
C1 H5 3.2632 no . .
C1 H14 2.6905 no . .
C1 H41 3.1501 no . .
C2 H4 3.2523 no . .
C2 H6 3.2353 no . .
C2 H14 3.0511 no . .
C3 H5 3.2260 no . .
C4 H2 3.2465 no . .
C4 H6 3.2368 no . .
C5 H3 3.2255 no . .
C5 H41 3.5601 no . .
C6 H2 3.2382 no . .
C6 H4 3.2430 no . .
C6 H14 3.2986 no . .
C6 H41 2.9518 no . .
C7 H2 2.7015 no . .
C7 H9 3.2677 no . .
C7 H11 3.2510 no . .
C7 H18 3.3321 no . .
C8 H2 2.9535 no . .
C8 H10 3.2320 no . .
C8 H12 3.2372 no . .
C8 H18 3.5500 no . .
C9 H11 3.2223 no . .
C10 H8 3.2247 no . .
C10 H12 3.2560 no . .
C11 H9 3.2263 no . .
C12 H2 3.3705 no . .
C12 H8 3.2318 no . .
C12 H10 3.2594 no . .
C13 H8 2.5680 no . .
C13 H15 3.2612 no . .
C13 H17 3.2685 no . .
C13 H36 3.1296 no . .
C14 H8 3.0046 no . .
C14 H16 3.2562 no . .
C14 H18 3.2501 no . .
C15 H17 3.2350 no . .
C16 H14 3.2525 no . .
C16 H18 3.2451 no . .
C17 H15 3.2348 no . .
C17 H35 3.5728 no . .
C17 H36 3.2154 no . .
C18 H8 3.0269 no . .
C18 H14 3.2540 no . .
C18 H16 3.2473 no . .
C18 H36 2.7127 no . .
C19 H6 2.7865 no . .
C19 H21 3.2695 no . .
C19 H23 3.2681 no . .
C19 H30 2.6634 no . .
C19 H32 3.3199 no . .
C20 H6 2.9093 no . .
C20 H22 3.2401 no . .
C20 H24 3.2569 no . .
C20 H30 2.6529 no . .
C20 H41 3.3102 no . .
C21 H5 3.2261 no . .
C21 H6 3.2887 no . .
C21 H23 3.2385 no . .
C21 H30 3.5474 no . .
C22 H5 3.0791 no . .
C22 H6 3.5217 no . .
C22 H20 3.2380 no . .
C22 H24 3.2560 no . .
C23 H5 3.5400 no . .
C23 H6 3.4209 no . .
C23 H21 3.2382 no . .
C24 H6 3.0680 no . .
C24 H20 3.2521 no . .
C24 H22 3.2600 no . .
C24 H30 3.5682 no . .
C24 H32 3.4415 no . .
C25 H20 3.0529 no . .
C25 H27 3.2701 no . .
C25 H29 3.2655 no . .
C25 H32 2.8412 no . .
C25 H37 3.5767 no . .
C26 H28 3.2592 no . .
C26 H30 3.2545 no . .
C26 H37 3.1157 no . .
C27 H29 3.2356 no . .
C28 H26 3.2556 no . .
C28 H30 3.2527 no . .
C29 H27 3.2349 no . .
C30 H20 2.9647 no . .
C30 H26 3.2535 no . .
C30 H28 3.2577 no . .
C30 H32 3.0849 no . .
C31 H24 2.6714 no . .
C31 H26 3.3770 no . .
C31 H33 3.2659 no . .
C31 H35 3.2515 no . .
C32 H24 2.9242 no . .
C32 H34 3.2316 no . .
C32 H36 3.2504 no . .
C33 H35 3.2414 no . .
C34 H32 3.2292 no . .
C34 H36 3.2559 no . .
C35 H33 3.2437 no . .
C36 H18 3.5781 no . .
C36 H24 3.2906 no . .
C36 H32 3.2462 no . .
C36 H34 3.2559 no . .
C37 H12 3.5825 no . .
C37 H26 3.5850 no . .
C37 H41 3.1327 no . .
C38 H40 3.2157 no . .
C38 H42A 3.1462 no . .
C38 H42B 3.1497 no . .
C38 H42C 2.5784 no . .
C39 H37 3.2434 no . .
C39 H41 3.2311 no . .
C40 H20 3.3204 no . .
C40 H38 3.2139 no . .
C40 H42A 2.7658 no . .
C40 H42B 2.7676 no . .
C40 H42C 3.3014 no . .
C41 H12 3.1868 no . .
C41 H20 2.7834 no . .
C41 H37 3.1335 no . .
C42 H38 2.6951 no . .
C42 H40 2.6749 no . .
H2 H3 2.3349 no . .
H2 H8 3.0712 no . .
H2 H14 3.2188 no . .
H3 H4 2.3105 no . .
H4 H5 2.3274 no . .
H5 H6 2.3193 no . .
H5 H21 3.4437 no . .
H5 H22 3.1998 no . .
H6 H20 3.2971 no . .
H6 H24 3.5403 no . .
H6 H41 2.9425 no . .
H8 H9 2.3206 no . .
H8 H14 3.2870 no . .
H8 H18 3.3269 no . .
H9 H10 2.3115 no . .
H10 H11 2.3240 no . .
H11 H12 2.3350 no . .
H12 H41 3.2050 no . .
H14 H15 2.3420 no . .
H15 H16 2.3112 no . .
H16 H17 2.3292 no . .
H17 H18 2.3277 no . .
H17 H35 3.4748 no . .
H17 H36 3.5084 no . .
H18 H36 2.6791 no . .
H20 H21 2.3146 no . .
H20 H30 2.5844 no . .
H20 H41 2.8339 no . .
H21 H22 2.3269 no . .
H22 H23 2.3176 no . .
H23 H24 2.3453 no . .
H24 H32 3.0905 no . .
H26 H27 2.3342 no . .
H26 H37 2.9387 no . .
H27 H28 2.3269 no . .
H28 H29 2.3207 no . .
H29 H30 2.3355 no . .
H30 H32 3.1083 no . .
H32 H33 2.3216 no . .
H33 H34 2.3131 no . .
H34 H35 2.3344 no . .
H35 H36 2.3361 no . .
H37 H38 2.3043 no . .
H38 H42A 3.3496 no . .
H38 H42B 3.3601 no . .
H38 H42C 2.3817 no . .
H40 H41 2.3013 no . .
H40 H42A 2.7199 no . .
H40 H42B 2.7282 no . .
Cl1 H10 2.6682 no . 3_656
Cl1 H21 2.5998 no . 1_655
Cl1 H22 3.1987 no . 1_655
Cl1 H33 2.9594 no . 4_555
C2 H42A 3.3018 no . 3_556
C3 H11 3.4333 no . 3_556
C3 H29 3.0360 no . 2_445
C4 H11 2.8802 no . 3_556
C4 H29 2.9228 no . 2_445
C5 H11 3.1401 no . 3_556
C5 H16 3.0162 no . 3_555
C5 H17 3.4918 no . 1_455
C6 H16 3.0354 no . 3_555
C7 H40 3.4502 no . 3_556
C8 H4 3.3022 no . 1_655
C8 H28 3.4788 no . 2_545
C8 H40 3.2140 no . 3_556
C9 H4 3.3044 no . 1_655
C9 H40 2.8685 no . 3_556
C10 H11 3.5073 no . 3_656
C10 H40 2.7542 no . 3_556
C11 H40 2.9854 no . 3_556
C11 H41 3.5167 no . 3_556
C12 H10 3.5433 no . 3_656
C12 H40 3.3379 no . 3_556
C13 H15 3.5137 no . 3_555
C13 H28 3.5385 no . 2_545
C14 H15 3.1662 no . 3_555
C14 H28 3.2381 no . 2_545
C15 H14 3.2736 no . 3_555
C15 H15 3.5152 no . 3_555
C15 H24 3.3061 no . 3_555
C15 H28 2.9046 no . 2_545
C16 H14 3.4820 no . 3_555
C16 H17 3.5463 no . 3_655
C16 H23 3.5077 no . 3_555
C16 H28 2.8923 no . 2_545
C17 H5 3.3354 no . 1_655
C17 H17 3.5670 no . 3_655
C17 H28 3.2020 no . 2_545
C18 H5 3.3451 no . 1_655
C18 H22 3.5531 no . 1_655
C18 H28 3.5160 no . 2_545
C19 H38 3.2035 no . 4_454
C20 H34 3.4889 no . 4_455
C20 H38 3.5144 no . 4_454
C20 H42C 3.5844 no . 4_454
C21 H33 3.4526 no . 4_455
C21 H34 3.5281 no . 4_455
C21 H38 3.5584 no . 4_454
C21 H42C 2.9308 no . 4_454
C22 H18 3.5916 no . 1_455
C22 H38 3.2965 no . 4_454
C22 H42C 2.9251 no . 4_454
C23 H16 3.2186 no . 3_555
C23 H28 3.4043 no . 4_454
C23 H38 2.9484 no . 4_454
C23 H42C 3.5641 no . 4_454
C24 H15 3.1651 no . 3_555
C24 H16 3.4852 no . 3_555
C24 H38 2.8864 no . 4_454
C26 H42A 3.3893 no . 4_554
C26 H42B 3.1982 no . 4_554
C27 H8 3.2124 no . 2_555
C27 H23 3.5352 no . 4_555
C27 H24 3.1614 no . 4_555
C27 H42A 3.2727 no . 4_554
C28 H4 3.5556 no . 2_455
C28 H8 2.8007 no . 2_555
C28 H9 3.3683 no . 2_555
C28 H23 2.8611 no . 4_555
C28 H24 3.3544 no . 4_555
C29 H3 3.3887 no . 2_455
C29 H4 3.1233 no . 2_455
C29 H8 3.4832 no . 2_555
C29 H9 3.2262 no . 2_555
C29 H23 3.2624 no . 4_555
C30 H9 3.4147 no . 2_555
C30 H34 3.5541 no . 4_455
C31 H42B 3.3239 no . 4_554
C32 H9 3.5249 no . 2_555
C32 H37 3.5421 no . 4_454
C32 H42B 3.1407 no . 4_554
C33 H21 3.3892 no . 4_554
C33 H27 3.3664 no . 4_454
C33 H42B 3.3384 no . 4_554
C34 H27 3.4148 no . 4_454
C35 H22 3.4216 no . 1_655
C36 H15 3.3064 no . 3_555
C36 H22 3.2143 no . 1_655
C37 H3 3.5603 no . 3_556
C38 H3 3.1278 no . 3_556
C38 H30 3.5526 no . 4_555
C39 H2 3.0879 no . 3_556
C39 H3 3.1604 no . 3_556
C40 H2 2.9252 no . 3_556
C40 H3 3.5781 no . 3_556
C42 H2 3.2305 no . 3_556
C42 H26 3.2988 no . 4_455
H2 C39 3.0879 no . 3_556
H2 C40 2.9252 no . 3_556
H2 C42 3.2305 no . 3_556
H2 H40 2.7916 no . 3_556
H2 H42A 2.5380 no . 3_556
H3 C29 3.3887 no . 2_445
H3 C37 3.5603 no . 3_556
H3 C38 3.1278 no . 3_556
H3 C39 3.1604 no . 3_556
H3 C40 3.5781 no . 3_556
H3 H29 2.7357 no . 2_445
H3 H30 3.3097 no . 2_445
H3 H38 3.3432 no . 3_556
H3 H42A 3.3634 no . 3_556
H4 C8 3.3022 no . 1_455
H4 C9 3.3044 no . 1_455
H4 C28 3.5556 no . 2_445
H4 C29 3.1233 no . 2_445
H4 H8 3.1597 no . 1_455
H4 H9 3.1723 no . 1_455
H4 H11 2.8791 no . 3_556
H4 H18 3.4960 no . 1_455
H4 H28 3.3531 no . 2_445
H4 H29 2.5298 no . 2_445
H5 C17 3.3354 no . 1_455
H5 C18 3.3451 no . 1_455
H5 H11 3.3163 no . 3_556
H5 H16 2.8835 no . 3_555
H5 H17 2.8035 no . 1_455
H5 H18 2.8281 no . 1_455
H6 H15 3.2354 no . 3_555
H6 H16 2.9190 no . 3_555
H8 C27 3.2124 no . 2_545
H8 C28 2.8007 no . 2_545
H8 C29 3.4832 no . 2_545
H8 H4 3.1597 no . 1_655
H8 H27 3.2894 no . 2_545
H8 H28 2.5869 no . 2_545
H8 H42A 3.4817 no . 3_556
H9 C28 3.3683 no . 2_545
H9 C29 3.2262 no . 2_545
H9 C30 3.4147 no . 2_545
H9 C32 3.5249 no . 2_545
H9 H4 3.1723 no . 1_655
H9 H29 3.5275 no . 2_545
H9 H32 2.8175 no . 2_545
H9 H40 3.2762 no . 3_556
H10 Cl1 2.6682 no . 3_656
H10 C12 3.5433 no . 3_656
H10 H12 3.5117 no . 3_656
H10 H21 3.5695 no . 3_556
H10 H33 3.1362 no . 2_545
H10 H40 3.1173 no . 3_556
H11 C3 3.4333 no . 3_556
H11 C4 2.8802 no . 3_556
H11 C5 3.1401 no . 3_556
H11 C10 3.5073 no . 3_656
H11 H4 2.8791 no . 3_556
H11 H5 3.3163 no . 3_556
H11 H40 3.4426 no . 3_556
H11 H41 3.3880 no . 3_556
H12 H10 3.5117 no . 3_656
H14 C15 3.2736 no . 3_555
H14 C16 3.4820 no . 3_555
H14 H15 3.2232 no . 3_555
H14 H16 3.5725 no . 3_555
H14 H27 3.5782 no . 2_545
H14 H35 3.4701 no . 3_555
H15 C13 3.5137 no . 3_555
H15 C14 3.1662 no . 3_555
H15 C15 3.5152 no . 3_555
H15 C24 3.1651 no . 3_555
H15 C36 3.3064 no . 3_555
H15 H6 3.2354 no . 3_555
H15 H14 3.2232 no . 3_555
H15 H24 2.6989 no . 3_555
H15 H27 3.5279 no . 2_545
H15 H28 3.2603 no . 2_545
H15 H36 3.1222 no . 3_555
H16 C5 3.0162 no . 3_555
H16 C6 3.0354 no . 3_555
H16 C23 3.2186 no . 3_555
H16 C24 3.4852 no . 3_555
H16 H5 2.8835 no . 3_555
H16 H6 2.9190 no . 3_555
H16 H14 3.5725 no . 3_555
H16 H17 2.9213 no . 3_655
H16 H23 3.0763 no . 3_555
H16 H24 3.5381 no . 3_555
H16 H28 3.2446 no . 2_545
H17 C5 3.4918 no . 1_655
H17 C16 3.5463 no . 3_655
H17 C17 3.5670 no . 3_655
H17 H5 2.8035 no . 1_655
H17 H16 2.9213 no . 3_655
H17 H17 2.9602 no . 3_655
H17 H22 3.2768 no . 1_655
H17 H23 3.5534 no . 1_655
H18 C22 3.5916 no . 1_655
H18 H4 3.4960 no . 1_655
H18 H5 2.8281 no . 1_655
H18 H22 2.9235 no . 1_655
H20 H34 3.1094 no . 4_455
H21 Cl1 2.5998 no . 1_455
H21 C33 3.3892 no . 4_455
H21 H10 3.5695 no . 3_556
H21 H33 2.6045 no . 4_455
H21 H34 3.1830 no . 4_455
H21 H42C 3.0300 no . 4_454
H22 Cl1 3.1987 no . 1_455
H22 C18 3.5531 no . 1_455
H22 C35 3.4216 no . 1_455
H22 C36 3.2143 no . 1_455
H22 H17 3.2768 no . 1_455
H22 H18 2.9235 no . 1_455
H22 H35 3.3373 no . 1_455
H22 H36 2.9725 no . 1_455
H22 H42B 3.5112 no . 4_454
H22 H42C 3.0289 no . 4_454
H23 C16 3.5077 no . 3_555
H23 C27 3.5352 no . 4_454
H23 C28 2.8611 no . 4_454
H23 C29 3.2624 no . 4_454
H23 H16 3.0763 no . 3_555
H23 H17 3.5534 no . 1_455
H23 H28 2.6521 no . 4_454
H23 H29 3.3306 no . 4_454
H23 H35 3.4174 no . 1_455
H23 H38 3.3120 no . 4_454
H24 C15 3.3061 no . 3_555
H24 C27 3.1614 no . 4_454
H24 C28 3.3544 no . 4_454
H24 H15 2.6989 no . 3_555
H24 H16 3.5381 no . 3_555
H24 H27 2.8250 no . 4_454
H24 H28 3.1758 no . 4_454
H24 H38 3.2116 no . 4_454
H26 C42 3.2988 no . 4_554
H26 H33 3.2678 no . 4_555
H26 H42A 3.2122 no . 4_554
H26 H42B 2.9229 no . 4_554
H26 H42C 3.2128 no . 4_554
H27 C33 3.3664 no . 4_555
H27 C34 3.4148 no . 4_555
H27 H8 3.2894 no . 2_555
H27 H14 3.5782 no . 2_555
H27 H15 3.5279 no . 2_555
H27 H24 2.8250 no . 4_555
H27 H33 3.5963 no . 4_555
H27 H42A 2.9779 no . 4_554
H28 C8 3.4788 no . 2_555
H28 C13 3.5385 no . 2_555
H28 C14 3.2381 no . 2_555
H28 C15 2.9046 no . 2_555
H28 C16 2.8923 no . 2_555
H28 C17 3.2020 no . 2_555
H28 C18 3.5160 no . 2_555
H28 C23 3.4043 no . 4_555
H28 H4 3.3531 no . 2_455
H28 H8 2.5869 no . 2_555
H28 H15 3.2603 no . 2_555
H28 H16 3.2446 no . 2_555
H28 H23 2.6521 no . 4_555
H28 H24 3.1758 no . 4_555
H29 C3 3.0360 no . 2_455
H29 C4 2.9228 no . 2_455
H29 H3 2.7357 no . 2_455
H29 H4 2.5298 no . 2_455
H29 H9 3.5275 no . 2_555
H29 H23 3.3306 no . 4_555
H29 H34 3.3660 no . 4_455
H29 H35 3.0926 no . 4_455
H30 C38 3.5526 no . 4_454
H30 H3 3.3097 no . 2_455
H30 H34 3.0651 no . 4_455
H30 H38 2.8400 no . 4_454
H32 H9 2.8175 no . 2_555
H32 H37 2.9817 no . 4_454
H32 H38 3.3902 no . 4_454
H32 H42B 3.4235 no . 4_554
H33 Cl1 2.9594 no . 4_454
H33 C21 3.4526 no . 4_554
H33 H10 3.1362 no . 2_555
H33 H21 2.6045 no . 4_554
H33 H26 3.2678 no . 4_454
H33 H27 3.5963 no . 4_454
H33 H37 3.3946 no . 4_454
H34 C20 3.4889 no . 4_554
H34 C21 3.5281 no . 4_554
H34 C30 3.5541 no . 4_554
H34 H20 3.1094 no . 4_554
H34 H21 3.1830 no . 4_554
H34 H29 3.3660 no . 4_554
H34 H30 3.0651 no . 4_554
H34 H42A 3.5151 no . 1_554
H34 H42C 3.1967 no . 1_554
H35 H14 3.4701 no . 3_555
H35 H22 3.3373 no . 1_655
H35 H23 3.4174 no . 1_655
H35 H29 3.0926 no . 4_554
H36 H15 3.1222 no . 3_555
H36 H22 2.9725 no . 1_655
H37 C32 3.5421 no . 4_555
H37 H32 2.9817 no . 4_555
H37 H33 3.3946 no . 4_555
H38 C19 3.2035 no . 4_555
H38 C20 3.5144 no . 4_555
H38 C21 3.5584 no . 4_555
H38 C22 3.2965 no . 4_555
H38 C23 2.9484 no . 4_555
H38 C24 2.8864 no . 4_555
H38 H3 3.3432 no . 3_556
H38 H23 3.3120 no . 4_555
H38 H24 3.2116 no . 4_555
H38 H30 2.8400 no . 4_555
H38 H32 3.3902 no . 4_555
H40 C7 3.4502 no . 3_556
H40 C8 3.2140 no . 3_556
H40 C9 2.8685 no . 3_556
H40 C10 2.7542 no . 3_556
H40 C11 2.9854 no . 3_556
H40 C12 3.3379 no . 3_556
H40 H2 2.7916 no . 3_556
H40 H9 3.2762 no . 3_556
H40 H10 3.1173 no . 3_556
H40 H11 3.4426 no . 3_556
H41 C11 3.5167 no . 3_556
H41 H11 3.3880 no . 3_556
H42A C2 3.3018 no . 3_556
H42A C26 3.3893 no . 4_455
H42A C27 3.2727 no . 4_455
H42A H2 2.5380 no . 3_556
H42A H3 3.3634 no . 3_556
H42A H8 3.4817 no . 3_556
H42A H26 3.2122 no . 4_455
H42A H27 2.9779 no . 4_455
H42A H34 3.5151 no . 1_556
H42B C26 3.1982 no . 4_455
H42B C31 3.3239 no . 4_455
H42B C32 3.1407 no . 4_455
H42B C33 3.3384 no . 4_455
H42B H22 3.5112 no . 4_555
H42B H26 2.9229 no . 4_455
H42B H32 3.4235 no . 4_455
H42C C20 3.5844 no . 4_555
H42C C21 2.9308 no . 4_555
H42C C22 2.9251 no . 4_555
H42C C23 3.5641 no . 4_555
H42C H21 3.0300 no . 4_555
H42C H22 3.0289 no . 4_555
H42C H26 3.2128 no . 4_455
H42C H34 3.1967 no . 1_556
_database_code_depnum_ccdc_archive 'CCDC 986415'
#######################################################################
#
#                 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_2

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

_chemical_formula_sum            'C42 H37 Br Cu N P2'
_chemical_formula_moiety         'C42 H37 Br Cu N P2'
_chemical_formula_weight         761.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4725(6)
_cell_length_b                   16.0533(11)
_cell_length_c                   19.8384(17)
_cell_angle_alpha                100.594(5)
_cell_angle_beta                 93.054(4)
_cell_angle_gamma                94.3057(19)
_cell_volume                     3572.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10982
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560.00
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.831

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

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27989
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             15717
_reflns_number_gt                13574
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1042
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15717
_refine_ls_number_parameters     847
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0548P)²+1.6031P] 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         0.640
_refine_diff_density_min         -0.650
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.04425(2) 0.610444(18) 0.309827(14) 0.03549(7) Uani 1.0 2 d . . .
Br2 Br 0.01010(2) 0.030286(18) 0.197739(13) 0.03551(7) Uani 1.0 2 d . . .
Cu1 Cu 0.83117(3) 0.609379(18) 0.281737(13) 0.02327(7) Uani 1.0 2 d . . .
Cu2 Cu 0.20691(3) 0.102636(19) 0.231412(13) 0.02449(7) Uani 1.0 2 d . . .
P1 P 0.74423(5) 0.51149(4) 0.33628(3) 0.02129(12) Uani 1.0 2 d . . .
P2 P 0.79141(5) 0.60832(4) 0.16710(3) 0.02283(12) Uani 1.0 2 d . . .
P3 P 0.33450(5) 0.06678(4) 0.14818(3) 0.02146(12) Uani 1.0 2 d . . .
P4 P 0.23685(6) 0.09522(4) 0.34390(3) 0.02458(13) Uani 1.0 2 d . . .
N1 N 0.80418(19) 0.73609(13) 0.32697(10) 0.0287(5) Uani 1.0 2 d . . .
N2 N 0.17274(19) 0.22580(13) 0.21676(10) 0.0281(5) Uani 1.0 2 d . . .
C1 C 0.5881(2) 0.52108(15) 0.34567(11) 0.0228(5) Uani 1.0 2 d . . .
C2 C 0.5272(3) 0.49220(17) 0.39689(12) 0.0306(6) Uani 1.0 2 d . . .
C3 C 0.4112(3) 0.50777(19) 0.40439(13) 0.0356(6) Uani 1.0 2 d . . .
C4 C 0.3544(3) 0.55318(19) 0.36111(14) 0.0362(6) Uani 1.0 2 d . . .
C5 C 0.4131(3) 0.5806(2) 0.30985(15) 0.0402(7) Uani 1.0 2 d . . .
C6 C 0.5289(3) 0.56472(18) 0.30195(13) 0.0340(6) Uani 1.0 2 d . . .
C7 C 0.8013(2) 0.51585(15) 0.42490(11) 0.0236(5) Uani 1.0 2 d . . .
C8 C 0.8143(2) 0.44316(16) 0.45294(12) 0.0262(5) Uani 1.0 2 d . . .
C9 C 0.8586(3) 0.45042(18) 0.52036(12) 0.0301(6) Uani 1.0 2 d . . .
C10 C 0.8869(3) 0.5295(2) 0.56068(12) 0.0342(6) Uani 1.0 2 d . . .
C11 C 0.8739(3) 0.60142(19) 0.53347(13) 0.0374(6) Uani 1.0 2 d . . .
C12 C 0.8330(3) 0.59511(17) 0.46560(12) 0.0306(6) Uani 1.0 2 d . . .
C13 C 0.7559(2) 0.39968(15) 0.29891(11) 0.0236(5) Uani 1.0 2 d . . .
C14 C 0.6635(3) 0.33768(17) 0.28628(13) 0.0338(6) Uani 1.0 2 d . . .
C15 C 0.6829(3) 0.25335(19) 0.25861(15) 0.0429(7) Uani 1.0 2 d . . .
C16 C 0.7936(3) 0.23188(18) 0.24468(13) 0.0393(7) Uani 1.0 2 d . . .
C17 C 0.8862(3) 0.29349(19) 0.25703(13) 0.0384(7) Uani 1.0 2 d . . .
C18 C 0.8682(3) 0.37717(17) 0.28361(12) 0.0305(6) Uani 1.0 2 d . . .
C19 C 0.6390(3) 0.62380(17) 0.14377(11) 0.0283(5) Uani 1.0 2 d . . .
C20 C 0.5926(3) 0.69851(19) 0.17387(14) 0.0383(6) Uani 1.0 2 d . . .
C21 C 0.4756(3) 0.7099(3) 0.16153(17) 0.0493(8) Uani 1.0 2 d . . .
C22 C 0.4027(3) 0.6471(3) 0.11931(16) 0.0525(9) Uani 1.0 2 d . . .
C23 C 0.4476(3) 0.5736(3) 0.08931(17) 0.0556(9) Uani 1.0 2 d . . .
C24 C 0.5645(3) 0.5614(2) 0.10137(14) 0.0417(7) Uani 1.0 2 d . . .
C25 C 0.8761(3) 0.69116(15) 0.13371(12) 0.0277(5) Uani 1.0 2 d . . .
C26 C 0.9933(3) 0.70783(19) 0.15608(13) 0.0363(6) Uani 1.0 2 d . . .
C27 C 1.0613(3) 0.7723(2) 0.13527(15) 0.0480(8) Uani 1.0 2 d . . .
C28 C 1.0130(4) 0.82097(19) 0.09302(17) 0.0512(9) Uani 1.0 2 d . . .
C29 C 0.8980(4) 0.8035(3) 0.06906(19) 0.0599(10) Uani 1.0 2 d . . .
C30 C 0.8282(3) 0.7383(2) 0.08896(16) 0.0458(8) Uani 1.0 2 d . . .
C31 C 0.8150(3) 0.51065(16) 0.10821(11) 0.0265(5) Uani 1.0 2 d . . .
C32 C 0.7938(3) 0.43493(18) 0.13093(13) 0.0421(7) Uani 1.0 2 d . . .
C33 C 0.8083(4) 0.35775(19) 0.08944(14) 0.0518(9) Uani 1.0 2 d . . .
C34 C 0.8458(3) 0.35557(18) 0.02430(13) 0.0380(7) Uani 1.0 2 d . . .
C35 C 0.8656(3) 0.43054(19) 0.00082(13) 0.0381(7) Uani 1.0 2 d . . .
C36 C 0.8505(3) 0.50783(17) 0.04199(12) 0.0324(6) Uani 1.0 2 d . . .
C37 C 0.8779(3) 0.79897(17) 0.31449(13) 0.0348(6) Uani 1.0 2 d . . .
C38 C 0.8609(3) 0.88402(18) 0.33369(14) 0.0403(7) Uani 1.0 2 d . . .
C39 C 0.7639(3) 0.90780(18) 0.36871(13) 0.0395(7) Uani 1.0 2 d . . .
C40 C 0.6889(3) 0.84309(19) 0.38297(14) 0.0394(7) Uani 1.0 2 d . . .
C41 C 0.7110(3) 0.75935(18) 0.36120(13) 0.0342(6) Uani 1.0 2 d . . .
C42 C 0.7408(4) 1.0000(2) 0.39030(19) 0.0636(11) Uani 1.0 2 d . . .
C43 C 0.3884(2) 0.15600(16) 0.10910(12) 0.0262(5) Uani 1.0 2 d . . .
C44 C 0.3964(3) 0.15070(19) 0.03831(13) 0.0339(6) Uani 1.0 2 d . . .
C45 C 0.4362(3) 0.2216(3) 0.01262(16) 0.0454(8) Uani 1.0 2 d . . .
C46 C 0.4687(3) 0.2978(3) 0.05635(19) 0.0544(9) Uani 1.0 2 d . . .
C47 C 0.4632(3) 0.3039(2) 0.12648(19) 0.0510(8) Uani 1.0 2 d . . .
C48 C 0.4223(3) 0.23321(18) 0.15235(15) 0.0356(6) Uani 1.0 2 d . . .
C49 C 0.2762(2) -0.01138(15) 0.07268(11) 0.0237(5) Uani 1.0 2 d . . .
C50 C 0.3258(3) -0.08664(16) 0.04953(13) 0.0309(6) Uani 1.0 2 d . . .
C51 C 0.2800(3) -0.14087(18) -0.01033(14) 0.0372(6) Uani 1.0 2 d . . .
C52 C 0.1853(3) -0.12024(18) -0.04770(13) 0.0340(6) Uani 1.0 2 d . . .
C53 C 0.1343(3) -0.04545(17) -0.02522(12) 0.0316(6) Uani 1.0 2 d . . .
C54 C 0.1783(3) 0.00776(16) 0.03497(12) 0.0270(5) Uani 1.0 2 d . . .
C55 C 0.4688(2) 0.02205(15) 0.17179(11) 0.0238(5) Uani 1.0 2 d . . .
C56 C 0.5741(3) 0.03560(18) 0.14226(13) 0.0329(6) Uani 1.0 2 d . . .
C57 C 0.6717(3) -0.0044(2) 0.15932(15) 0.0417(7) Uani 1.0 2 d . . .
C58 C 0.6640(3) -0.0593(2) 0.20545(14) 0.0413(7) Uani 1.0 2 d . . .
C59 C 0.5603(3) -0.07259(19) 0.23565(14) 0.0396(7) Uani 1.0 2 d . . .
C60 C 0.4628(3) -0.03241(17) 0.21897(12) 0.0315(6) Uani 1.0 2 d . . .
C61 C 0.3590(3) 0.16381(16) 0.39273(12) 0.0279(5) Uani 1.0 2 d . . .
C62 C 0.3444(3) 0.23088(18) 0.44621(14) 0.0392(7) Uani 1.0 2 d . . .
C63 C 0.4403(3) 0.2828(2) 0.47921(15) 0.0472(8) Uani 1.0 2 d . . .
C64 C 0.5517(3) 0.2688(2) 0.46060(15) 0.0428(7) Uani 1.0 2 d . . .
C65 C 0.5677(3) 0.2027(2) 0.40768(16) 0.0452(7) Uani 1.0 2 d . . .
C66 C 0.4719(3) 0.15181(19) 0.37330(14) 0.0382(7) Uani 1.0 2 d . . .
C67 C 0.1126(3) 0.12410(17) 0.39482(12) 0.0288(5) Uani 1.0 2 d . . .
C68 C 0.1002(3) 0.1037(3) 0.45965(14) 0.0466(8) Uani 1.0 2 d . . .
C69 C 0.0093(3) 0.1333(3) 0.49841(15) 0.0537(9) Uani 1.0 2 d . . .
C70 C -0.0694(3) 0.1825(3) 0.47383(15) 0.0464(8) Uani 1.0 2 d . . .
C71 C -0.0607(3) 0.2006(2) 0.40865(15) 0.0409(7) Uani 1.0 2 d . . .
C72 C 0.0302(3) 0.17120(17) 0.36941(13) 0.0319(6) Uani 1.0 2 d . . .
C73 C 0.2632(3) -0.01045(16) 0.36173(12) 0.0284(5) Uani 1.0 2 d . . .
C74 C 0.3404(3) -0.02277(19) 0.41485(14) 0.0385(7) Uani 1.0 2 d . . .
C75 C 0.3556(3) -0.1049(2) 0.42554(16) 0.0479(8) Uani 1.0 2 d . . .
C76 C 0.2946(4) -0.1739(2) 0.38340(18) 0.0501(8) Uani 1.0 2 d . . .
C77 C 0.2175(4) -0.1622(2) 0.33080(17) 0.0494(8) Uani 1.0 2 d . . .
C78 C 0.2028(3) -0.08033(18) 0.31963(15) 0.0377(6) Uani 1.0 2 d . . .
C79 C 0.1239(3) 0.23040(17) 0.15468(12) 0.0331(6) Uani 1.0 2 d . . .
C80 C 0.1144(3) 0.30617(19) 0.13231(14) 0.0396(7) Uani 1.0 2 d . . .
C81 C 0.1531(3) 0.38189(19) 0.17471(15) 0.0403(7) Uani 1.0 2 d . . .
C82 C 0.2011(3) 0.37743(19) 0.23941(15) 0.0427(7) Uani 1.0 2 d . . .
C83 C 0.2101(3) 0.29924(17) 0.25805(13) 0.0344(6) Uani 1.0 2 d . . .
C84 C 0.1452(4) 0.4657(3) 0.15155(19) 0.0623(10) Uani 1.0 2 d . . .
H2 H 0.5655 0.4616 0.4269 0.0367 Uiso 1.0 2 calc R . .
H3 H 0.3702 0.4874 0.4392 0.0427 Uiso 1.0 2 calc R . .
H4 H 0.2753 0.5651 0.3671 0.0435 Uiso 1.0 2 calc R . .
H5 H 0.3741 0.6106 0.2796 0.0482 Uiso 1.0 2 calc R . .
H6 H 0.5686 0.5839 0.2661 0.0408 Uiso 1.0 2 calc R . .
H8 H 0.7926 0.3885 0.4257 0.0314 Uiso 1.0 2 calc R . .
H9 H 0.8694 0.4007 0.5387 0.0361 Uiso 1.0 2 calc R . .
H10 H 0.9153 0.5344 0.6072 0.0411 Uiso 1.0 2 calc R . .
H11 H 0.8931 0.6559 0.5615 0.0449 Uiso 1.0 2 calc R . .
H12 H 0.8267 0.6451 0.4469 0.0368 Uiso 1.0 2 calc R . .
H14 H 0.5867 0.3520 0.2963 0.0406 Uiso 1.0 2 calc R . .
H15 H 0.6189 0.2109 0.2495 0.0515 Uiso 1.0 2 calc R . .
H16 H 0.8064 0.1745 0.2265 0.0471 Uiso 1.0 2 calc R . .
H17 H 0.9630 0.2786 0.2473 0.0460 Uiso 1.0 2 calc R . .
H18 H 0.9325 0.4195 0.2915 0.0366 Uiso 1.0 2 calc R . .
H20 H 0.6419 0.7421 0.2032 0.0459 Uiso 1.0 2 calc R . .
H21 H 0.4452 0.7612 0.1822 0.0592 Uiso 1.0 2 calc R . .
H22 H 0.3222 0.6547 0.1111 0.0630 Uiso 1.0 2 calc R . .
H23 H 0.3979 0.5304 0.0599 0.0667 Uiso 1.0 2 calc R . .
H24 H 0.5939 0.5098 0.0805 0.0501 Uiso 1.0 2 calc R . .
H26 H 1.0273 0.6749 0.1859 0.0436 Uiso 1.0 2 calc R . .
H27 H 1.1420 0.7829 0.1504 0.0576 Uiso 1.0 2 calc R . .
H28 H 1.0591 0.8666 0.0804 0.0614 Uiso 1.0 2 calc R . .
H29 H 0.8653 0.8362 0.0386 0.0719 Uiso 1.0 2 calc R . .
H30 H 0.7485 0.7263 0.0720 0.0550 Uiso 1.0 2 calc R . .
H32 H 0.7689 0.4359 0.1760 0.0506 Uiso 1.0 2 calc R . .
H33 H 0.7923 0.3063 0.1058 0.0621 Uiso 1.0 2 calc R . .
H34 H 0.8579 0.3029 -0.0041 0.0455 Uiso 1.0 2 calc R . .
H35 H 0.8900 0.4292 -0.0444 0.0457 Uiso 1.0 2 calc R . .
H36 H 0.8645 0.5590 0.0250 0.0389 Uiso 1.0 2 calc R . .
H37 H 0.9458 0.7844 0.2911 0.0417 Uiso 1.0 2 calc R . .
H38 H 0.9156 0.9262 0.3229 0.0483 Uiso 1.0 2 calc R . .
H40 H 0.6219 0.8561 0.4078 0.0473 Uiso 1.0 2 calc R . .
H41 H 0.6572 0.7160 0.3711 0.0411 Uiso 1.0 2 calc R . .
H42A H 0.7389 1.0138 0.4404 0.0764 Uiso 1.0 2 calc R . .
H42B H 0.6653 1.0096 0.3689 0.0764 Uiso 1.0 2 calc R . .
H42C H 0.8032 1.0363 0.3756 0.0764 Uiso 1.0 2 calc R . .
H44 H 0.3745 0.0983 0.0077 0.0407 Uiso 1.0 2 calc R . .
H45 H 0.4410 0.2175 -0.0355 0.0544 Uiso 1.0 2 calc R . .
H46 H 0.4950 0.3462 0.0383 0.0653 Uiso 1.0 2 calc R . .
H47 H 0.4872 0.3561 0.1568 0.0612 Uiso 1.0 2 calc R . .
H48 H 0.4175 0.2378 0.2005 0.0427 Uiso 1.0 2 calc R . .
H50 H 0.3914 -0.1012 0.0748 0.0371 Uiso 1.0 2 calc R . .
H51 H 0.3143 -0.1925 -0.0256 0.0446 Uiso 1.0 2 calc R . .
H52 H 0.1550 -0.1573 -0.0889 0.0408 Uiso 1.0 2 calc R . .
H53 H 0.0694 -0.0309 -0.0511 0.0379 Uiso 1.0 2 calc R . .
H54 H 0.1417 0.0581 0.0511 0.0324 Uiso 1.0 2 calc R . .
H56 H 0.5794 0.0726 0.1101 0.0395 Uiso 1.0 2 calc R . .
H57 H 0.7435 0.0059 0.1394 0.0501 Uiso 1.0 2 calc R . .
H58 H 0.7302 -0.0878 0.2163 0.0496 Uiso 1.0 2 calc R . .
H59 H 0.5557 -0.1094 0.2680 0.0476 Uiso 1.0 2 calc R . .
H60 H 0.3916 -0.0421 0.2398 0.0378 Uiso 1.0 2 calc R . .
H62 H 0.2681 0.2411 0.4602 0.0471 Uiso 1.0 2 calc R . .
H63 H 0.4287 0.3288 0.5152 0.0567 Uiso 1.0 2 calc R . .
H64 H 0.6171 0.3043 0.4839 0.0513 Uiso 1.0 2 calc R . .
H65 H 0.6445 0.1920 0.3948 0.0543 Uiso 1.0 2 calc R . .
H66 H 0.4837 0.1079 0.3357 0.0458 Uiso 1.0 2 calc R . .
H68 H 0.1539 0.0695 0.4773 0.0559 Uiso 1.0 2 calc R . .
H69 H 0.0016 0.1193 0.5425 0.0644 Uiso 1.0 2 calc R . .
H70 H -0.1296 0.2041 0.5014 0.0556 Uiso 1.0 2 calc R . .
H71 H -0.1166 0.2330 0.3907 0.0491 Uiso 1.0 2 calc R . .
H72 H 0.0356 0.1836 0.3246 0.0383 Uiso 1.0 2 calc R . .
H74 H 0.3827 0.0248 0.4439 0.0462 Uiso 1.0 2 calc R . .
H75 H 0.4081 -0.1131 0.4619 0.0575 Uiso 1.0 2 calc R . .
H76 H 0.3057 -0.2298 0.3906 0.0601 Uiso 1.0 2 calc R . .
H77 H 0.1745 -0.2098 0.3023 0.0592 Uiso 1.0 2 calc R . .
H78 H 0.1509 -0.0724 0.2828 0.0453 Uiso 1.0 2 calc R . .
H79 H 0.0946 0.1791 0.1248 0.0397 Uiso 1.0 2 calc R . .
H80 H 0.0809 0.3060 0.0874 0.0476 Uiso 1.0 2 calc R . .
H82 H 0.2278 0.4281 0.2710 0.0512 Uiso 1.0 2 calc R . .
H83 H 0.2446 0.2978 0.3024 0.0413 Uiso 1.0 2 calc R . .
H84A H 0.0629 0.4734 0.1403 0.0747 Uiso 1.0 2 calc R . .
H84B H 0.1896 0.4661 0.1108 0.0747 Uiso 1.0 2 calc R . .
H84C H 0.1778 0.5121 0.1885 0.0747 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Cu1 2.4762(5) yes . .
Br2 Cu2 2.4604(4) yes . .
Cu1 P1 2.2671(8) yes . .
Cu1 P2 2.2923(7) yes . .
Cu1 N1 2.119(2) yes . .
Cu2 P3 2.2880(7) yes . .
Cu2 P4 2.2659(7) yes . .
Cu2 N2 2.113(3) yes . .
P1 C1 1.825(3) yes . .
P1 C7 1.830(3) yes . .
P1 C13 1.829(3) yes . .
P2 C19 1.832(3) yes . .
P2 C25 1.830(3) yes . .
P2 C31 1.822(3) yes . .
P3 C43 1.833(3) yes . .
P3 C49 1.828(2) yes . .
P3 C55 1.822(3) yes . .
P4 C61 1.829(3) yes . .
P4 C67 1.830(3) yes . .
P4 C73 1.839(3) yes . .
N1 C37 1.335(4) yes . .
N1 C41 1.337(4) yes . .
N2 C79 1.342(4) yes . .
N2 C83 1.333(3) yes . .
C1 C2 1.392(4) yes . .
C1 C6 1.392(4) yes . .
C2 C3 1.383(4) yes . .
C3 C4 1.391(5) yes . .
C4 C5 1.369(5) yes . .
C5 C6 1.382(4) yes . .
C7 C8 1.396(4) yes . .
C7 C12 1.387(4) yes . .
C8 C9 1.386(4) yes . .
C9 C10 1.376(4) yes . .
C10 C11 1.376(5) yes . .
C11 C12 1.385(4) yes . .
C13 C14 1.377(4) yes . .
C13 C18 1.398(4) yes . .
C14 C15 1.403(4) yes . .
C15 C16 1.369(5) yes . .
C16 C17 1.376(5) yes . .
C17 C18 1.385(4) yes . .
C19 C20 1.394(4) yes . .
C19 C24 1.388(4) yes . .
C20 C21 1.383(5) yes . .
C21 C22 1.381(5) yes . .
C22 C23 1.370(6) yes . .
C23 C24 1.384(5) yes . .
C25 C26 1.383(4) yes . .
C25 C30 1.386(5) yes . .
C26 C27 1.386(5) yes . .
C27 C28 1.369(5) yes . .
C28 C29 1.369(6) yes . .
C29 C30 1.399(6) yes . .
C31 C32 1.382(4) yes . .
C31 C36 1.390(4) yes . .
C32 C33 1.382(4) yes . .
C33 C34 1.379(4) yes . .
C34 C35 1.376(5) yes . .
C35 C36 1.382(4) yes . .
C37 C38 1.380(4) yes . .
C38 C39 1.384(5) yes . .
C39 C40 1.378(5) yes . .
C39 C42 1.510(5) yes . .
C40 C41 1.381(5) yes . .
C43 C44 1.400(4) yes . .
C43 C48 1.387(4) yes . .
C44 C45 1.387(5) yes . .
C45 C46 1.377(5) yes . .
C46 C47 1.382(6) yes . .
C47 C48 1.389(5) yes . .
C49 C50 1.386(4) yes . .
C49 C54 1.401(4) yes . .
C50 C51 1.389(4) yes . .
C51 C52 1.378(4) yes . .
C52 C53 1.385(4) yes . .
C53 C54 1.381(4) yes . .
C55 C56 1.391(4) yes . .
C55 C60 1.394(4) yes . .
C56 C57 1.388(5) yes . .
C57 C58 1.384(5) yes . .
C58 C59 1.380(5) yes . .
C59 C60 1.387(5) yes . .
C61 C62 1.392(4) yes . .
C61 C66 1.388(4) yes . .
C62 C63 1.385(5) yes . .
C63 C64 1.372(5) yes . .
C64 C65 1.379(5) yes . .
C65 C66 1.386(4) yes . .
C67 C68 1.396(4) yes . .
C67 C72 1.384(4) yes . .
C68 C69 1.389(5) yes . .
C69 C70 1.370(6) yes . .
C70 C71 1.383(5) yes . .
C71 C72 1.393(4) yes . .
C73 C74 1.392(4) yes . .
C73 C78 1.383(4) yes . .
C74 C75 1.395(5) yes . .
C75 C76 1.378(5) yes . .
C76 C77 1.381(5) yes . .
C77 C78 1.392(5) yes . .
C79 C80 1.379(5) yes . .
C80 C81 1.373(4) yes . .
C81 C82 1.386(5) yes . .
C81 C84 1.507(5) yes . .
C82 C83 1.382(5) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84A 0.980 no . .
C84 H84B 0.980 no . .
C84 H84C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Br1 Cu1 P1 105.77(2) yes . . .
Br1 Cu1 P2 111.28(2) yes . . .
Br1 Cu1 N1 100.03(6) yes . . .
P1 Cu1 P2 122.37(3) yes . . .
P1 Cu1 N1 113.04(7) yes . . .
P2 Cu1 N1 102.21(6) yes . . .
Br2 Cu2 P3 111.610(19) yes . . .
Br2 Cu2 P4 104.29(3) yes . . .
Br2 Cu2 N2 98.68(6) yes . . .
P3 Cu2 P4 125.75(3) yes . . .
P3 Cu2 N2 100.83(7) yes . . .
P4 Cu2 N2 112.59(6) yes . . .
Cu1 P1 C1 113.99(9) yes . . .
Cu1 P1 C7 115.28(8) yes . . .
Cu1 P1 C13 116.68(8) yes . . .
C1 P1 C7 102.50(11) yes . . .
C1 P1 C13 105.38(11) yes . . .
C7 P1 C13 101.22(11) yes . . .
Cu1 P2 C19 114.35(8) yes . . .
Cu1 P2 C25 114.54(8) yes . . .
Cu1 P2 C31 116.32(9) yes . . .
C19 P2 C25 103.82(13) yes . . .
C19 P2 C31 102.39(11) yes . . .
C25 P2 C31 103.80(12) yes . . .
Cu2 P3 C43 113.87(9) yes . . .
Cu2 P3 C49 116.16(8) yes . . .
Cu2 P3 C55 118.21(8) yes . . .
C43 P3 C49 101.74(11) yes . . .
C43 P3 C55 102.97(12) yes . . .
C49 P3 C55 101.64(11) yes . . .
Cu2 P4 C61 116.99(9) yes . . .
Cu2 P4 C67 113.72(9) yes . . .
Cu2 P4 C73 115.64(8) yes . . .
C61 P4 C67 102.58(11) yes . . .
C61 P4 C73 103.05(12) yes . . .
C67 P4 C73 103.00(13) yes . . .
Cu1 N1 C37 118.38(18) yes . . .
Cu1 N1 C41 124.84(18) yes . . .
C37 N1 C41 116.4(3) yes . . .
Cu2 N2 C79 115.62(16) yes . . .
Cu2 N2 C83 126.75(19) yes . . .
C79 N2 C83 116.8(3) yes . . .
P1 C1 C2 123.64(19) yes . . .
P1 C1 C6 117.95(19) yes . . .
C2 C1 C6 118.3(3) yes . . .
C1 C2 C3 120.5(3) yes . . .
C2 C3 C4 120.3(3) yes . . .
C3 C4 C5 119.6(3) yes . . .
C4 C5 C6 120.3(3) yes . . .
C1 C6 C5 121.1(3) yes . . .
P1 C7 C8 122.88(17) yes . . .
P1 C7 C12 118.2(2) yes . . .
C8 C7 C12 119.0(2) yes . . .
C7 C8 C9 120.3(3) yes . . .
C8 C9 C10 120.1(3) yes . . .
C9 C10 C11 119.9(3) yes . . .
C10 C11 C12 120.6(3) yes . . .
C7 C12 C11 120.1(3) yes . . .
P1 C13 C14 124.9(2) yes . . .
P1 C13 C18 116.13(18) yes . . .
C14 C13 C18 119.0(3) yes . . .
C13 C14 C15 120.0(3) yes . . .
C14 C15 C16 120.4(3) yes . . .
C15 C16 C17 119.9(3) yes . . .
C16 C17 C18 120.3(3) yes . . .
C13 C18 C17 120.3(3) yes . . .
P2 C19 C20 118.95(19) yes . . .
P2 C19 C24 122.7(3) yes . . .
C20 C19 C24 118.2(3) yes . . .
C19 C20 C21 120.7(3) yes . . .
C20 C21 C22 120.4(4) yes . . .
C21 C22 C23 119.3(4) yes . . .
C22 C23 C24 120.8(3) yes . . .
C19 C24 C23 120.6(3) yes . . .
P2 C25 C26 117.3(2) yes . . .
P2 C25 C30 123.3(3) yes . . .
C26 C25 C30 119.3(3) yes . . .
C25 C26 C27 120.4(3) yes . . .
C26 C27 C28 120.4(3) yes . . .
C27 C28 C29 119.7(4) yes . . .
C28 C29 C30 120.7(4) yes . . .
C25 C30 C29 119.4(3) yes . . .
P2 C31 C32 117.35(18) yes . . .
P2 C31 C36 124.1(2) yes . . .
C32 C31 C36 118.5(3) yes . . .
C31 C32 C33 121.3(3) yes . . .
C32 C33 C34 119.9(3) yes . . .
C33 C34 C35 119.3(3) yes . . .
C34 C35 C36 121.0(3) yes . . .
C31 C36 C35 120.0(3) yes . . .
N1 C37 C38 123.5(3) yes . . .
C37 C38 C39 119.9(3) yes . . .
C38 C39 C40 116.7(3) yes . . .
C38 C39 C42 121.9(3) yes . . .
C40 C39 C42 121.4(3) yes . . .
C39 C40 C41 120.0(3) yes . . .
N1 C41 C40 123.5(3) yes . . .
P3 C43 C44 123.75(19) yes . . .
P3 C43 C48 117.9(2) yes . . .
C44 C43 C48 118.4(3) yes . . .
C43 C44 C45 120.3(3) yes . . .
C44 C45 C46 120.5(3) yes . . .
C45 C46 C47 120.0(4) yes . . .
C46 C47 C48 119.6(3) yes . . .
C43 C48 C47 121.2(3) yes . . .
P3 C49 C50 123.73(19) yes . . .
P3 C49 C54 117.73(18) yes . . .
C50 C49 C54 118.5(2) yes . . .
C49 C50 C51 120.4(3) yes . . .
C50 C51 C52 120.4(3) yes . . .
C51 C52 C53 120.0(3) yes . . .
C52 C53 C54 119.6(3) yes . . .
C49 C54 C53 121.0(3) yes . . .
P3 C55 C56 123.3(2) yes . . .
P3 C55 C60 117.74(19) yes . . .
C56 C55 C60 118.8(3) yes . . .
C55 C56 C57 120.7(3) yes . . .
C56 C57 C58 119.9(3) yes . . .
C57 C58 C59 120.0(3) yes . . .
C58 C59 C60 120.3(3) yes . . .
C55 C60 C59 120.4(3) yes . . .
P4 C61 C62 123.4(3) yes . . .
P4 C61 C66 118.64(18) yes . . .
C62 C61 C66 117.8(3) yes . . .
C61 C62 C63 120.6(3) yes . . .
C62 C63 C64 120.9(3) yes . . .
C63 C64 C65 119.3(3) yes . . .
C64 C65 C66 120.1(3) yes . . .
C61 C66 C65 121.2(3) yes . . .
P4 C67 C68 122.6(3) yes . . .
P4 C67 C72 118.7(2) yes . . .
C68 C67 C72 118.6(3) yes . . .
C67 C68 C69 120.1(4) yes . . .
C68 C69 C70 120.9(3) yes . . .
C69 C70 C71 119.6(3) yes . . .
C70 C71 C72 119.9(3) yes . . .
C67 C72 C71 120.9(3) yes . . .
P4 C73 C74 123.20(19) yes . . .
P4 C73 C78 117.5(2) yes . . .
C74 C73 C78 119.3(3) yes . . .
C73 C74 C75 120.0(3) yes . . .
C74 C75 C76 120.1(3) yes . . .
C75 C76 C77 120.2(4) yes . . .
C76 C77 C78 119.9(3) yes . . .
C73 C78 C77 120.5(3) yes . . .
N2 C79 C80 123.1(3) yes . . .
C79 C80 C81 120.2(3) yes . . .
C80 C81 C82 116.8(3) yes . . .
C80 C81 C84 121.5(3) yes . . .
C82 C81 C84 121.7(3) yes . . .
C81 C82 C83 120.0(3) yes . . .
N2 C83 C82 123.1(3) yes . . .
C1 C2 H2 119.764 no . . .
C3 C2 H2 119.748 no . . .
C2 C3 H3 119.848 no . . .
C4 C3 H3 119.842 no . . .
C3 C4 H4 120.208 no . . .
C5 C4 H4 120.217 no . . .
C4 C5 H5 119.864 no . . .
C6 C5 H5 119.868 no . . .
C1 C6 H6 119.466 no . . .
C5 C6 H6 119.464 no . . .
C7 C8 H8 119.854 no . . .
C9 C8 H8 119.856 no . . .
C8 C9 H9 119.937 no . . .
C10 C9 H9 119.939 no . . .
C9 C10 H10 120.058 no . . .
C11 C10 H10 120.053 no . . .
C10 C11 H11 119.691 no . . .
C12 C11 H11 119.690 no . . .
C7 C12 H12 119.960 no . . .
C11 C12 H12 119.967 no . . .
C13 C14 H14 119.980 no . . .
C15 C14 H14 119.984 no . . .
C14 C15 H15 119.791 no . . .
C16 C15 H15 119.794 no . . .
C15 C16 H16 120.058 no . . .
C17 C16 H16 120.062 no . . .
C16 C17 H17 119.829 no . . .
C18 C17 H17 119.825 no . . .
C13 C18 H18 119.845 no . . .
C17 C18 H18 119.849 no . . .
C19 C20 H20 119.659 no . . .
C21 C20 H20 119.664 no . . .
C20 C21 H21 119.800 no . . .
C22 C21 H21 119.801 no . . .
C21 C22 H22 120.344 no . . .
C23 C22 H22 120.339 no . . .
C22 C23 H23 119.584 no . . .
C24 C23 H23 119.576 no . . .
C19 C24 H24 119.706 no . . .
C23 C24 H24 119.717 no . . .
C25 C26 H26 119.813 no . . .
C27 C26 H26 119.815 no . . .
C26 C27 H27 119.806 no . . .
C28 C27 H27 119.797 no . . .
C27 C28 H28 120.143 no . . .
C29 C28 H28 120.140 no . . .
C28 C29 H29 119.639 no . . .
C30 C29 H29 119.632 no . . .
C25 C30 H30 120.279 no . . .
C29 C30 H30 120.298 no . . .
C31 C32 H32 119.371 no . . .
C33 C32 H32 119.349 no . . .
C32 C33 H33 120.065 no . . .
C34 C33 H33 120.060 no . . .
C33 C34 H34 120.343 no . . .
C35 C34 H34 120.355 no . . .
C34 C35 H35 119.511 no . . .
C36 C35 H35 119.501 no . . .
C31 C36 H36 119.994 no . . .
C35 C36 H36 119.981 no . . .
N1 C37 H37 118.230 no . . .
C38 C37 H37 118.228 no . . .
C37 C38 H38 120.045 no . . .
C39 C38 H38 120.050 no . . .
C39 C40 H40 119.989 no . . .
C41 C40 H40 119.986 no . . .
N1 C41 H41 118.262 no . . .
C40 C41 H41 118.282 no . . .
C39 C42 H42A 109.459 no . . .
C39 C42 H42B 109.476 no . . .
C39 C42 H42C 109.469 no . . .
H42A C42 H42B 109.469 no . . .
H42A C42 H42C 109.475 no . . .
H42B C42 H42C 109.480 no . . .
C43 C44 H44 119.857 no . . .
C45 C44 H44 119.867 no . . .
C44 C45 H45 119.755 no . . .
C46 C45 H45 119.750 no . . .
C45 C46 H46 119.978 no . . .
C47 C46 H46 119.972 no . . .
C46 C47 H47 120.190 no . . .
C48 C47 H47 120.213 no . . .
C43 C48 H48 119.395 no . . .
C47 C48 H48 119.394 no . . .
C49 C50 H50 119.785 no . . .
C51 C50 H50 119.803 no . . .
C50 C51 H51 119.801 no . . .
C52 C51 H51 119.796 no . . .
C51 C52 H52 119.993 no . . .
C53 C52 H52 119.997 no . . .
C52 C53 H53 120.182 no . . .
C54 C53 H53 120.182 no . . .
C49 C54 H54 119.491 no . . .
C53 C54 H54 119.505 no . . .
C55 C56 H56 119.657 no . . .
C57 C56 H56 119.661 no . . .
C56 C57 H57 120.053 no . . .
C58 C57 H57 120.052 no . . .
C57 C58 H58 120.023 no . . .
C59 C58 H58 120.011 no . . .
C58 C59 H59 119.863 no . . .
C60 C59 H59 119.862 no . . .
C55 C60 H60 119.823 no . . .
C59 C60 H60 119.819 no . . .
C61 C62 H62 119.694 no . . .
C63 C62 H62 119.693 no . . .
C62 C63 H63 119.564 no . . .
C64 C63 H63 119.553 no . . .
C63 C64 H64 120.376 no . . .
C65 C64 H64 120.365 no . . .
C64 C65 H65 119.930 no . . .
C66 C65 H65 119.936 no . . .
C61 C66 H66 119.393 no . . .
C65 C66 H66 119.390 no . . .
C67 C68 H68 119.979 no . . .
C69 C68 H68 119.966 no . . .
C68 C69 H69 119.568 no . . .
C70 C69 H69 119.550 no . . .
C69 C70 H70 120.189 no . . .
C71 C70 H70 120.175 no . . .
C70 C71 H71 120.053 no . . .
C72 C71 H71 120.060 no . . .
C67 C72 H72 119.572 no . . .
C71 C72 H72 119.568 no . . .
C73 C74 H74 119.972 no . . .
C75 C74 H74 119.978 no . . .
C74 C75 H75 119.947 no . . .
C76 C75 H75 119.952 no . . .
C75 C76 H76 119.911 no . . .
C77 C76 H76 119.930 no . . .
C76 C77 H77 120.056 no . . .
C78 C77 H77 120.061 no . . .
C73 C78 H78 119.765 no . . .
C77 C78 H78 119.748 no . . .
N2 C79 H79 118.456 no . . .
C80 C79 H79 118.456 no . . .
C79 C80 H80 119.904 no . . .
C81 C80 H80 119.908 no . . .
C81 C82 H82 120.011 no . . .
C83 C82 H82 119.998 no . . .
N2 C83 H83 118.462 no . . .
C82 C83 H83 118.451 no . . .
C81 C84 H84A 109.468 no . . .
C81 C84 H84B 109.468 no . . .
C81 C84 H84C 109.476 no . . .
H84A C84 H84B 109.464 no . . .
H84A C84 H84C 109.479 no . . .
H84B C84 H84C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br1 Cu1 P1 C1 162.26(3) no . . . .
Br1 Cu1 P1 C7 44.10(4) no . . . .
Br1 Cu1 P1 C13 -74.46(3) no . . . .
Br1 Cu1 P2 C19 -171.17(3) no . . . .
Br1 Cu1 P2 C25 -51.51(4) no . . . .
Br1 Cu1 P2 C31 69.71(4) no . . . .
Br1 Cu1 N1 C37 47.37(14) no . . . .
Br1 Cu1 N1 C41 -140.46(14) no . . . .
P1 Cu1 P2 C19 62.50(5) no . . . .
P1 Cu1 P2 C25 -177.83(3) no . . . .
P1 Cu1 P2 C31 -56.61(5) no . . . .
P2 Cu1 P1 C1 -69.00(4) no . . . .
P2 Cu1 P1 C7 172.83(3) no . . . .
P2 Cu1 P1 C13 54.27(5) no . . . .
P1 Cu1 N1 C37 159.41(11) no . . . .
P1 Cu1 N1 C41 -28.42(17) no . . . .
N1 Cu1 P1 C1 53.79(7) no . . . .
N1 Cu1 P1 C7 -64.37(7) no . . . .
N1 Cu1 P1 C13 177.07(7) no . . . .
P2 Cu1 N1 C37 -67.17(14) no . . . .
P2 Cu1 N1 C41 105.00(15) no . . . .
N1 Cu1 P2 C19 -65.18(7) no . . . .
N1 Cu1 P2 C25 54.48(7) no . . . .
N1 Cu1 P2 C31 175.70(7) no . . . .
Br2 Cu2 P3 C43 115.20(3) no . . . .
Br2 Cu2 P3 C49 -2.52(5) no . . . .
Br2 Cu2 P3 C55 -123.75(3) no . . . .
Br2 Cu2 P4 C61 -165.87(3) no . . . .
Br2 Cu2 P4 C67 -46.49(4) no . . . .
Br2 Cu2 P4 C73 72.42(4) no . . . .
Br2 Cu2 N2 C79 -53.33(14) no . . . .
Br2 Cu2 N2 C83 137.61(16) no . . . .
P3 Cu2 P4 C61 63.46(5) no . . . .
P3 Cu2 P4 C67 -177.15(3) no . . . .
P3 Cu2 P4 C73 -58.24(5) no . . . .
P4 Cu2 P3 C43 -117.04(4) no . . . .
P4 Cu2 P3 C49 125.23(4) no . . . .
P4 Cu2 P3 C55 4.00(5) no . . . .
P3 Cu2 N2 C79 60.78(14) no . . . .
P3 Cu2 N2 C83 -108.28(16) no . . . .
N2 Cu2 P3 C43 11.25(7) no . . . .
N2 Cu2 P3 C49 -106.47(7) no . . . .
N2 Cu2 P3 C55 132.30(6) no . . . .
P4 Cu2 N2 C79 -162.83(11) no . . . .
P4 Cu2 N2 C83 28.11(19) no . . . .
N2 Cu2 P4 C61 -59.93(8) no . . . .
N2 Cu2 P4 C67 59.45(8) no . . . .
N2 Cu2 P4 C73 178.36(7) no . . . .
Cu1 P1 C1 C2 -155.16(13) no . . . .
Cu1 P1 C1 C6 20.42(17) no . . . .
Cu1 P1 C7 C8 -142.12(14) no . . . .
Cu1 P1 C7 C12 37.74(18) no . . . .
Cu1 P1 C13 C14 -131.66(15) no . . . .
Cu1 P1 C13 C18 49.42(17) no . . . .
C1 P1 C7 C8 93.47(18) no . . . .
C1 P1 C7 C12 -86.67(17) no . . . .
C7 P1 C1 C2 -29.90(19) no . . . .
C7 P1 C1 C6 145.69(15) no . . . .
C1 P1 C13 C14 -4.1(2) no . . . .
C1 P1 C13 C18 177.02(15) no . . . .
C13 P1 C1 C2 75.63(18) no . . . .
C13 P1 C1 C6 -108.79(16) no . . . .
C7 P1 C13 C14 102.41(19) no . . . .
C7 P1 C13 C18 -76.52(17) no . . . .
C13 P1 C7 C8 -15.3(2) no . . . .
C13 P1 C7 C12 164.61(16) no . . . .
Cu1 P2 C19 C20 59.8(2) no . . . .
Cu1 P2 C19 C24 -114.97(16) no . . . .
Cu1 P2 C25 C26 40.99(18) no . . . .
Cu1 P2 C25 C30 -137.59(14) no . . . .
Cu1 P2 C31 C32 33.37(19) no . . . .
Cu1 P2 C31 C36 -147.95(15) no . . . .
C19 P2 C25 C26 166.38(15) no . . . .
C19 P2 C25 C30 -12.2(2) no . . . .
C25 P2 C19 C20 -65.67(19) no . . . .
C25 P2 C19 C24 119.52(19) no . . . .
C19 P2 C31 C32 -92.06(18) no . . . .
C19 P2 C31 C36 86.6(2) no . . . .
C31 P2 C19 C20 -173.46(17) no . . . .
C31 P2 C19 C24 11.7(3) no . . . .
C25 P2 C31 C32 160.14(17) no . . . .
C25 P2 C31 C36 -21.2(3) no . . . .
C31 P2 C25 C26 -86.89(17) no . . . .
C31 P2 C25 C30 94.53(19) no . . . .
Cu2 P3 C43 C44 -135.58(16) no . . . .
Cu2 P3 C43 C48 43.99(19) no . . . .
Cu2 P3 C49 C50 -124.41(16) no . . . .
Cu2 P3 C49 C54 57.94(18) no . . . .
Cu2 P3 C55 C56 -147.20(12) no . . . .
Cu2 P3 C55 C60 36.66(17) no . . . .
C43 P3 C49 C50 111.36(19) no . . . .
C43 P3 C49 C54 -66.29(18) no . . . .
C49 P3 C43 C44 -9.8(2) no . . . .
C49 P3 C43 C48 169.74(17) no . . . .
C43 P3 C55 C56 -20.71(18) no . . . .
C43 P3 C55 C60 163.15(14) no . . . .
C55 P3 C43 C44 95.20(19) no . . . .
C55 P3 C43 C48 -85.23(18) no . . . .
C49 P3 C55 C56 84.40(17) no . . . .
C49 P3 C55 C60 -91.75(16) no . . . .
C55 P3 C49 C50 5.3(2) no . . . .
C55 P3 C49 C54 -172.36(16) no . . . .
Cu2 P4 C61 C62 113.78(18) no . . . .
Cu2 P4 C61 C66 -62.5(2) no . . . .
Cu2 P4 C67 C68 163.35(14) no . . . .
Cu2 P4 C67 C72 -19.5(2) no . . . .
Cu2 P4 C73 C74 144.01(15) no . . . .
Cu2 P4 C73 C78 -35.8(2) no . . . .
C61 P4 C67 C68 -69.4(2) no . . . .
C61 P4 C67 C72 107.82(18) no . . . .
C67 P4 C61 C62 -11.4(3) no . . . .
C67 P4 C61 C66 172.34(18) no . . . .
C61 P4 C73 C74 15.1(3) no . . . .
C61 P4 C73 C78 -164.74(17) no . . . .
C73 P4 C61 C62 -118.2(2) no . . . .
C73 P4 C61 C66 65.6(2) no . . . .
C67 P4 C73 C74 -91.3(2) no . . . .
C67 P4 C73 C78 88.83(18) no . . . .
C73 P4 C67 C68 37.4(2) no . . . .
C73 P4 C67 C72 -145.38(16) no . . . .
Cu1 N1 C37 C38 171.49(16) no . . . .
Cu1 N1 C41 C40 -171.96(15) no . . . .
C37 N1 C41 C40 0.4(4) no . . . .
C41 N1 C37 C38 -1.3(4) no . . . .
Cu2 N2 C79 C80 -168.50(18) no . . . .
Cu2 N2 C83 C82 168.60(17) no . . . .
C79 N2 C83 C82 -0.4(4) no . . . .
C83 N2 C79 C80 1.7(4) no . . . .
P1 C1 C2 C3 174.68(14) no . . . .
P1 C1 C6 C5 -174.57(15) no . . . .
C2 C1 C6 C5 1.3(4) no . . . .
C6 C1 C2 C3 -0.9(4) no . . . .
C1 C2 C3 C4 -0.5(4) no . . . .
C2 C3 C4 C5 1.6(4) no . . . .
C3 C4 C5 C6 -1.3(4) no . . . .
C4 C5 C6 C1 -0.2(4) no . . . .
P1 C7 C8 C9 179.67(15) no . . . .
P1 C7 C12 C11 178.40(16) no . . . .
C8 C7 C12 C11 -1.7(4) no . . . .
C12 C7 C8 C9 -0.2(4) no . . . .
C7 C8 C9 C10 1.9(4) no . . . .
C8 C9 C10 C11 -1.6(4) no . . . .
C9 C10 C11 C12 -0.3(4) no . . . .
C10 C11 C12 C7 2.0(4) no . . . .
P1 C13 C14 C15 -178.75(16) no . . . .
P1 C13 C18 C17 178.12(15) no . . . .
C14 C13 C18 C17 -0.9(4) no . . . .
C18 C13 C14 C15 0.1(4) no . . . .
C13 C14 C15 C16 0.7(5) no . . . .
C14 C15 C16 C17 -0.8(5) no . . . .
C15 C16 C17 C18 0.1(4) no . . . .
C16 C17 C18 C13 0.8(4) no . . . .
P2 C19 C20 C21 -175.19(18) no . . . .
P2 C19 C24 C23 175.14(18) no . . . .
C20 C19 C24 C23 0.3(4) no . . . .
C24 C19 C20 C21 -0.1(4) no . . . .
C19 C20 C21 C22 0.2(5) no . . . .
C20 C21 C22 C23 -0.5(6) no . . . .
C21 C22 C23 C24 0.6(6) no . . . .
C22 C23 C24 C19 -0.5(6) no . . . .
P2 C25 C26 C27 -177.10(16) no . . . .
P2 C25 C30 C29 176.47(17) no . . . .
C26 C25 C30 C29 -2.1(4) no . . . .
C30 C25 C26 C27 1.5(4) no . . . .
C25 C26 C27 C28 0.8(4) no . . . .
C26 C27 C28 C29 -2.6(5) no . . . .
C27 C28 C29 C30 2.0(5) no . . . .
C28 C29 C30 C25 0.3(5) no . . . .
P2 C31 C32 C33 179.3(2) no . . . .
P2 C31 C36 C35 -179.64(16) no . . . .
C32 C31 C36 C35 -1.0(4) no . . . .
C36 C31 C32 C33 0.5(5) no . . . .
C31 C32 C33 C34 0.8(6) no . . . .
C32 C33 C34 C35 -1.6(5) no . . . .
C33 C34 C35 C36 1.2(5) no . . . .
C34 C35 C36 C31 0.1(5) no . . . .
N1 C37 C38 C39 1.0(4) no . . . .
C37 C38 C39 C40 0.4(4) no . . . .
C37 C38 C39 C42 -179.5(3) no . . . .
C38 C39 C40 C41 -1.4(4) no . . . .
C42 C39 C40 C41 178.6(3) no . . . .
C39 C40 C41 N1 1.0(5) no . . . .
P3 C43 C44 C45 178.88(17) no . . . .
P3 C43 C48 C47 -179.50(17) no . . . .
C44 C43 C48 C47 0.1(4) no . . . .
C48 C43 C44 C45 -0.7(4) no . . . .
C43 C44 C45 C46 0.3(5) no . . . .
C44 C45 C46 C47 0.7(5) no . . . .
C45 C46 C47 C48 -1.3(5) no . . . .
C46 C47 C48 C43 0.9(5) no . . . .
P3 C49 C50 C51 -176.65(16) no . . . .
P3 C49 C54 C53 175.57(16) no . . . .
C50 C49 C54 C53 -2.2(4) no . . . .
C54 C49 C50 C51 1.0(4) no . . . .
C49 C50 C51 C52 0.4(4) no . . . .
C50 C51 C52 C53 -0.7(5) no . . . .
C51 C52 C53 C54 -0.5(4) no . . . .
C52 C53 C54 C49 2.0(4) no . . . .
P3 C55 C56 C57 -176.03(14) no . . . .
P3 C55 C60 C59 175.94(14) no . . . .
C56 C55 C60 C59 -0.4(3) no . . . .
C60 C55 C56 C57 0.1(4) no . . . .
C55 C56 C57 C58 0.9(4) no . . . .
C56 C57 C58 C59 -1.5(4) no . . . .
C57 C58 C59 C60 1.2(4) no . . . .
C58 C59 C60 C55 -0.3(4) no . . . .
P4 C61 C62 C63 -177.15(18) no . . . .
P4 C61 C66 C65 178.98(19) no . . . .
C62 C61 C66 C65 2.5(5) no . . . .
C66 C61 C62 C63 -0.9(4) no . . . .
C61 C62 C63 C64 -0.8(5) no . . . .
C62 C63 C64 C65 0.8(5) no . . . .
C63 C64 C65 C66 0.8(5) no . . . .
C64 C65 C66 C61 -2.5(5) no . . . .
P4 C67 C68 C69 174.62(18) no . . . .
P4 C67 C72 C71 -174.77(15) no . . . .
C68 C67 C72 C71 2.5(4) no . . . .
C72 C67 C68 C69 -2.6(4) no . . . .
C67 C68 C69 C70 0.2(5) no . . . .
C68 C69 C70 C71 2.2(5) no . . . .
C69 C70 C71 C72 -2.2(5) no . . . .
C70 C71 C72 C67 -0.2(4) no . . . .
P4 C73 C74 C75 179.71(17) no . . . .
P4 C73 C78 C77 -179.17(18) no . . . .
C74 C73 C78 C77 1.0(4) no . . . .
C78 C73 C74 C75 -0.5(4) no . . . .
C73 C74 C75 C76 0.2(5) no . . . .
C74 C75 C76 C77 -0.6(5) no . . . .
C75 C76 C77 C78 1.1(6) no . . . .
C76 C77 C78 C73 -1.3(5) no . . . .
N2 C79 C80 C81 -1.6(5) no . . . .
C79 C80 C81 C82 0.1(5) no . . . .
C79 C80 C81 C84 179.3(3) no . . . .
C80 C81 C82 C83 1.2(5) no . . . .
C84 C81 C82 C83 -178.0(3) no . . . .
C81 C82 C83 N2 -1.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C6 3.548(3) no . .
Cu2 C72 3.555(3) no . .
N1 C39 2.809(4) no . .
N2 C43 3.469(4) no . .
N2 C48 3.200(4) no . .
N2 C81 2.803(4) no . .
C1 C4 2.791(4) no . .
C1 C12 3.566(4) no . .
C1 C14 3.165(4) no . .
C2 C5 2.765(5) no . .
C2 C7 3.146(4) no . .
C2 C13 3.597(4) no . .
C2 C14 3.516(4) no . .
C3 C6 2.753(4) no . .
C6 C41 3.594(4) no . .
C7 C10 2.781(4) no . .
C7 C18 3.405(4) no . .
C8 C11 2.758(4) no . .
C8 C13 3.033(4) no . .
C8 C18 3.435(4) no . .
C9 C12 2.767(5) no . .
C13 C16 2.786(4) no . .
C13 C32 3.525(4) no . .
C14 C17 2.765(5) no . .
C15 C18 2.758(4) no . .
C18 C32 3.411(4) no . .
C19 C22 2.793(5) no . .
C19 C30 3.108(5) no . .
C20 C23 2.751(5) no . .
C20 C25 3.395(4) no . .
C20 C30 3.342(5) no . .
C21 C24 2.756(5) no . .
C24 C31 3.049(4) no . .
C24 C32 3.530(5) no . .
C25 C28 2.779(5) no . .
C25 C36 3.147(4) no . .
C26 C29 2.750(6) no . .
C26 C31 3.580(4) no . .
C26 C37 3.579(4) no . .
C27 C30 2.763(5) no . .
C31 C34 2.786(4) no . .
C32 C35 2.741(4) no . .
C33 C36 2.763(5) no . .
C37 C40 2.691(5) no . .
C38 C41 2.692(5) no . .
C43 C46 2.791(5) no . .
C43 C54 3.333(4) no . .
C43 C56 3.106(4) no . .
C43 C79 3.448(4) no . .
C44 C47 2.773(4) no . .
C44 C49 3.058(4) no . .
C44 C54 3.255(4) no . .
C45 C48 2.758(5) no . .
C48 C55 3.557(4) no . .
C48 C79 3.423(4) no . .
C48 C83 3.400(4) no . .
C49 C52 2.788(4) no . .
C49 C56 3.589(4) no . .
C49 C60 3.596(4) no . .
C50 C53 2.774(4) no . .
C50 C55 3.035(3) no . .
C50 C56 3.553(4) no . .
C50 C60 3.562(4) no . .
C51 C54 2.758(4) no . .
C55 C58 2.787(4) no . .
C56 C59 2.765(5) no . .
C57 C60 2.771(5) no . .
C61 C64 2.798(4) no . .
C61 C68 3.460(5) no . .
C61 C74 3.099(5) no . .
C62 C65 2.757(5) no . .
C62 C67 3.072(4) no . .
C62 C68 3.394(5) no . .
C63 C66 2.746(4) no . .
C66 C73 3.370(4) no . .
C66 C74 3.340(5) no . .
C67 C70 2.792(4) no . .
C67 C78 3.597(4) no . .
C68 C71 2.768(5) no . .
C68 C73 3.197(4) no . .
C68 C74 3.597(5) no . .
C69 C72 2.755(5) no . .
C73 C76 2.783(5) no . .
C74 C77 2.771(4) no . .
C75 C78 2.767(5) no . .
C79 C82 2.692(4) no . .
C80 C83 2.696(4) no . .
C3 C9 3.563(4) no . 2_666
C3 C10 3.554(4) no . 2_666
C4 C9 3.485(4) no . 2_666
C4 C10 3.534(4) no . 2_666
C8 C10 3.455(4) no . 2_766
C9 C3 3.563(4) no . 2_666
C9 C4 3.485(4) no . 2_666
C9 C10 3.430(4) no . 2_766
C9 C11 3.415(4) no . 2_766
C10 C3 3.554(4) no . 2_666
C10 C4 3.534(4) no . 2_666
C10 C8 3.455(4) no . 2_766
C10 C9 3.430(4) no . 2_766
C11 C9 3.415(4) no . 2_766
C15 C48 3.525(5) no . .
C15 C65 3.506(5) no . .
C17 C79 3.583(4) no . 1_655
C21 C59 3.571(5) no . 1_565
C33 C51 3.592(4) no . 2_655
C34 C51 3.592(4) no . 2_655
C35 C36 3.525(5) no . 2_765
C36 C35 3.525(5) no . 2_765
C38 C58 3.598(5) no . 1_565
C39 C58 3.522(4) no . 1_565
C39 C59 3.504(5) no . 1_565
C42 C59 3.564(5) no . 1_565
C42 C70 3.599(5) no . 1_665
C45 C51 3.593(5) no . 2_655
C48 C15 3.525(5) no . .
C51 C33 3.592(4) no . 2_655
C51 C34 3.592(4) no . 2_655
C51 C45 3.593(5) no . 2_655
C58 C38 3.598(5) no . 1_545
C58 C39 3.522(4) no . 1_545
C59 C21 3.571(5) no . 1_545
C59 C39 3.504(5) no . 1_545
C59 C42 3.564(5) no . 1_545
C65 C15 3.506(5) no . .
C70 C42 3.599(5) no . 1_445
C79 C17 3.583(4) no . 1_455
Br1 H18 3.1821 no . .
Br1 H26 2.8410 no . .
Br1 H37 3.1651 no . .
Br2 H54 3.4337 no . .
Br2 H72 3.1650 no . .
Br2 H78 3.0515 no . .
Br2 H79 3.1327 no . .
Cu1 H6 3.0013 no . .
Cu1 H12 3.2245 no . .
Cu1 H18 3.3774 no . .
Cu1 H26 3.2594 no . .
Cu1 H32 3.1720 no . .
Cu1 H37 2.9807 no . .
Cu1 H41 3.1350 no . .
Cu2 H48 3.2835 no . .
Cu2 H54 3.5449 no . .
Cu2 H60 3.2800 no . .
Cu2 H72 2.9763 no . .
Cu2 H78 3.1946 no . .
Cu2 H79 2.9229 no . .
Cu2 H83 3.1767 no . .
P1 H2 2.9593 no . .
P1 H6 2.8283 no . .
P1 H8 2.9500 no . .
P1 H12 2.8382 no . .
P1 H14 2.9758 no . .
P1 H18 2.7993 no . .
P1 H32 3.2244 no . .
P1 H41 3.4617 no . .
P2 H6 3.3488 no . .
P2 H20 2.8605 no . .
P2 H24 2.9386 no . .
P2 H26 2.8138 no . .
P2 H30 2.9579 no . .
P2 H32 2.7988 no . .
P2 H36 2.9674 no . .
P3 H44 2.9748 no . .
P3 H48 2.8248 no . .
P3 H50 2.9566 no . .
P3 H54 2.8331 no . .
P3 H56 2.9469 no . .
P3 H60 2.8282 no . .
P3 H79 3.4575 no . .
P4 H60 3.4030 no . .
P4 H62 2.9554 no . .
P4 H66 2.8399 no . .
P4 H68 2.9478 no . .
P4 H72 2.8439 no . .
P4 H74 2.9608 no . .
P4 H78 2.8214 no . .
P4 H83 3.4939 no . .
N1 H6 3.5081 no . .
N1 H12 3.0214 no . .
N1 H20 3.0224 no . .
N1 H38 3.2357 no . .
N1 H40 3.2373 no . .
N2 H48 2.8395 no . .
N2 H72 2.8709 no . .
N2 H80 3.2372 no . .
N2 H82 3.2310 no . .
C1 H3 3.2641 no . .
C1 H5 3.2696 no . .
C1 H12 3.5519 no . .
C1 H14 2.7090 no . .
C1 H41 3.1108 no . .
C2 H4 3.2631 no . .
C2 H6 3.2491 no . .
C2 H14 2.8698 no . .
C3 H5 3.2452 no . .
C4 H2 3.2616 no . .
C4 H6 3.2386 no . .
C5 H3 3.2415 no . .
C5 H41 3.4345 no . .
C6 H2 3.2510 no . .
C6 H4 3.2452 no . .
C6 H14 3.5099 no . .
C6 H41 2.8229 no . .
C7 H2 2.7837 no . .
C7 H9 3.2699 no . .
C7 H11 3.2572 no . .
C7 H18 3.3063 no . .
C8 H2 2.9198 no . .
C8 H10 3.2521 no . .
C8 H12 3.2589 no . .
C8 H18 3.5120 no . .
C9 H11 3.2381 no . .
C10 H8 3.2493 no . .
C10 H12 3.2533 no . .
C11 H9 3.2395 no . .
C12 H2 3.5723 no . .
C12 H8 3.2572 no . .
C12 H10 3.2553 no . .
C12 H41 3.5882 no . .
C13 H2 3.4923 no . .
C13 H8 2.5694 no . .
C13 H15 3.2626 no . .
C13 H17 3.2704 no . .
C13 H32 2.6189 no . .
C14 H2 3.4112 no . .
C14 H8 3.0103 no . .
C14 H16 3.2651 no . .
C14 H18 3.2498 no . .
C14 H32 3.1628 no . .
C15 H17 3.2325 no . .
C15 H33 3.5615 no . .
C16 H14 3.2596 no . .
C16 H18 3.2500 no . .
C16 H33 3.1987 no . .
C17 H15 3.2332 no . .
C17 H32 3.3484 no . .
C17 H33 3.1819 no . .
C18 H8 2.9708 no . .
C18 H14 3.2536 no . .
C18 H16 3.2527 no . .
C18 H32 2.7189 no . .
C18 H33 3.5425 no . .
C19 H6 2.7666 no . .
C19 H21 3.2683 no . .
C19 H23 3.2614 no . .
C19 H30 2.6573 no . .
C20 H6 2.8325 no . .
C20 H22 3.2568 no . .
C20 H24 3.2494 no . .
C20 H30 2.8434 no . .
C21 H5 3.2809 no . .
C21 H6 3.3405 no . .
C21 H23 3.2322 no . .
C22 H5 3.3655 no . .
C22 H20 3.2523 no . .
C22 H24 3.2477 no . .
C23 H21 3.2321 no . .
C24 H6 3.2187 no . .
C24 H20 3.2483 no . .
C24 H22 3.2536 no . .
C24 H30 3.4167 no . .
C25 H20 3.1776 no . .
C25 H27 3.2583 no . .
C25 H29 3.2602 no . .
C25 H36 2.7225 no . .
C25 H37 3.2354 no . .
C26 H28 3.2497 no . .
C26 H30 3.2507 no . .
C26 H36 3.3806 no . .
C26 H37 2.8337 no . .
C27 H29 3.2244 no . .
C27 H37 3.4072 no . .
C28 H26 3.2453 no . .
C28 H30 3.2604 no . .
C29 H27 3.2252 no . .
C30 H20 3.1916 no . .
C30 H26 3.2482 no . .
C30 H28 3.2636 no . .
C30 H36 2.9927 no . .
C31 H24 2.5652 no . .
C31 H26 3.5211 no . .
C31 H33 3.2624 no . .
C31 H35 3.2561 no . .
C32 H18 3.5421 no . .
C32 H24 2.8840 no . .
C32 H34 3.2499 no . .
C32 H36 3.2433 no . .
C33 H35 3.2346 no . .
C34 H32 3.2435 no . .
C34 H36 3.2545 no . .
C35 H33 3.2373 no . .
C36 H24 3.0811 no . .
C36 H32 3.2410 no . .
C36 H34 3.2578 no . .
C37 H20 3.3608 no . .
C37 H26 3.5392 no . .
C37 H41 3.1296 no . .
C38 H40 3.2193 no . .
C38 H42A 3.1483 no . .
C38 H42B 3.1492 no . .
C38 H42C 2.5804 no . .
C39 H37 3.2395 no . .
C39 H41 3.2365 no . .
C40 H38 3.2189 no . .
C40 H42A 2.7717 no . .
C40 H42B 2.7699 no . .
C40 H42C 3.3072 no . .
C41 H6 3.3445 no . .
C41 H12 3.0476 no . .
C41 H20 3.1494 no . .
C41 H37 3.1297 no . .
C42 H38 2.6972 no . .
C42 H40 2.6808 no . .
C43 H45 3.2724 no . .
C43 H47 3.2741 no . .
C43 H54 3.1819 no . .
C43 H56 2.6532 no . .
C43 H79 3.4418 no . .
C44 H46 3.2557 no . .
C44 H48 3.2533 no . .
C44 H54 3.2214 no . .
C44 H56 2.9561 no . .
C45 H47 3.2479 no . .
C46 H44 3.2536 no . .
C46 H48 3.2497 no . .
C47 H45 3.2462 no . .
C48 H44 3.2542 no . .
C48 H46 3.2542 no . .
C48 H56 3.2650 no . .
C49 H44 2.5929 no . .
C49 H51 3.2627 no . .
C49 H53 3.2776 no . .
C50 H44 3.2438 no . .
C50 H52 3.2579 no . .
C50 H54 3.2526 no . .
C51 H53 3.2516 no . .
C52 H50 3.2552 no . .
C52 H54 3.2471 no . .
C53 H44 3.4126 no . .
C53 H51 3.2503 no . .
C54 H44 2.7196 no . .
C54 H50 3.2568 no . .
C54 H52 3.2496 no . .
C54 H79 3.2301 no . .
C55 H48 3.5053 no . .
C55 H50 2.5613 no . .
C55 H57 3.2705 no . .
C55 H59 3.2688 no . .
C55 H66 3.2808 no . .
C56 H50 2.9894 no . .
C56 H58 3.2576 no . .
C56 H60 3.2569 no . .
C57 H59 3.2505 no . .
C58 H56 3.2547 no . .
C58 H60 3.2549 no . .
C59 H50 3.5803 no . .
C59 H57 3.2512 no . .
C59 H66 3.4004 no . .
C60 H50 2.9200 no . .
C60 H56 3.2564 no . .
C60 H58 3.2571 no . .
C60 H66 2.9049 no . .
C61 H63 3.2657 no . .
C61 H65 3.2700 no . .
C61 H68 3.3858 no . .
C61 H74 2.6417 no . .
C61 H83 3.3390 no . .
C62 H64 3.2563 no . .
C62 H66 3.2420 no . .
C62 H68 3.4284 no . .
C62 H74 3.3625 no . .
C62 H83 3.4013 no . .
C63 H65 3.2334 no . .
C64 H62 3.2503 no . .
C64 H66 3.2491 no . .
C65 H63 3.2321 no . .
C66 H62 3.2434 no . .
C66 H64 3.2562 no . .
C66 H74 2.8379 no . .
C67 H62 2.5973 no . .
C67 H69 3.2683 no . .
C67 H71 3.2701 no . .
C67 H78 3.5806 no . .
C68 H62 2.8157 no . .
C68 H70 3.2576 no . .
C68 H72 3.2509 no . .
C68 H74 3.5762 no . .
C69 H62 3.5117 no . .
C69 H71 3.2382 no . .
C70 H68 3.2538 no . .
C70 H72 3.2573 no . .
C71 H69 3.2371 no . .
C72 H62 3.1976 no . .
C72 H68 3.2515 no . .
C72 H70 3.2621 no . .
C72 H83 3.5413 no . .
C73 H60 2.8845 no . .
C73 H66 3.1710 no . .
C73 H68 2.8177 no . .
C73 H75 3.2704 no . .
C73 H77 3.2654 no . .
C74 H60 3.5144 no . .
C74 H66 3.2461 no . .
C74 H68 2.8959 no . .
C74 H76 3.2601 no . .
C74 H78 3.2537 no . .
C75 H77 3.2485 no . .
C76 H74 3.2580 no . .
C76 H78 3.2561 no . .
C77 H60 3.4719 no . .
C77 H75 3.2483 no . .
C78 H60 2.8466 no . .
C78 H74 3.2537 no . .
C78 H76 3.2589 no . .
C79 H48 3.4288 no . .
C79 H54 3.1552 no . .
C79 H83 3.1384 no . .
C80 H82 3.2167 no . .
C80 H84A 2.7696 no . .
C80 H84B 2.7626 no . .
C80 H84C 3.3010 no . .
C81 H79 3.2327 no . .
C81 H83 3.2447 no . .
C82 H48 3.4903 no . .
C82 H80 3.2181 no . .
C82 H84A 3.1465 no . .
C82 H84B 3.1443 no . .
C82 H84C 2.5738 no . .
C83 H48 2.8565 no . .
C83 H72 3.1339 no . .
C83 H79 3.1367 no . .
C84 H80 2.6745 no . .
C84 H82 2.6917 no . .
H2 H3 2.3267 no . .
H2 H8 2.9367 no . .
H2 H14 2.8847 no . .
H3 H4 2.3420 no . .
H4 H5 2.3203 no . .
H5 H6 2.3228 no . .
H5 H21 3.4393 no . .
H5 H22 3.5702 no . .
H6 H20 3.1096 no . .
H6 H41 2.7733 no . .
H8 H9 2.3336 no . .
H8 H14 3.3328 no . .
H8 H18 3.2759 no . .
H9 H10 2.3259 no . .
H10 H11 2.3225 no . .
H11 H12 2.3302 no . .
H12 H41 2.8269 no . .
H14 H15 2.3499 no . .
H15 H16 2.3173 no . .
H16 H17 2.3242 no . .
H16 H33 3.4802 no . .
H17 H18 2.3304 no . .
H17 H33 3.4523 no . .
H18 H32 2.9469 no . .
H20 H21 2.3254 no . .
H20 H30 2.9118 no . .
H20 H41 3.4300 no . .
H21 H22 2.3327 no . .
H22 H23 2.3193 no . .
H23 H24 2.3240 no . .
H24 H32 3.1305 no . .
H24 H36 3.4325 no . .
H26 H27 2.3310 no . .
H26 H37 2.7257 no . .
H27 H28 2.3188 no . .
H28 H29 2.3159 no . .
H29 H30 2.3475 no . .
H30 H36 3.0980 no . .
H32 H33 2.3237 no . .
H33 H34 2.3349 no . .
H34 H35 2.3242 no . .
H35 H36 2.3249 no . .
H37 H38 2.3051 no . .
H38 H42A 3.3543 no . .
H38 H42B 3.3593 no . .
H38 H42C 2.3849 no . .
H40 H41 2.3062 no . .
H40 H42A 2.7245 no . .
H40 H42B 2.7335 no . .
H44 H45 2.3312 no . .
H44 H54 2.9116 no . .
H44 H56 3.1247 no . .
H45 H46 2.3230 no . .
H46 H47 2.3342 no . .
H47 H48 2.3338 no . .
H48 H83 2.9898 no . .
H50 H51 2.3330 no . .
H50 H56 3.3380 no . .
H50 H60 3.2365 no . .
H51 H52 2.3251 no . .
H52 H53 2.3380 no . .
H53 H54 2.3265 no . .
H54 H79 2.3229 no . .
H56 H57 2.3340 no . .
H57 H58 2.3351 no . .
H58 H59 2.3286 no . .
H59 H60 2.3324 no . .
H60 H66 2.8729 no . .
H60 H78 2.9658 no . .
H62 H63 2.3240 no . .
H62 H68 3.0448 no . .
H62 H83 3.4198 no . .
H63 H64 2.3214 no . .
H64 H65 2.3337 no . .
H65 H66 2.3265 no . .
H66 H74 2.9682 no . .
H68 H69 2.3328 no . .
H68 H74 2.8528 no . .
H69 H70 2.3168 no . .
H70 H71 2.3366 no . .
H71 H72 2.3376 no . .
H72 H83 3.0083 no . .
H74 H75 2.3436 no . .
H75 H76 2.3258 no . .
H76 H77 2.3311 no . .
H77 H78 2.3398 no . .
H79 H80 2.3055 no . .
H80 H84A 2.7266 no . .
H80 H84B 2.7203 no . .
H82 H83 2.3093 no . .
H82 H84A 3.3467 no . .
H82 H84B 3.3567 no . .
H82 H84C 2.3764 no . .
Br1 H4 3.0200 no . 1_655
Br1 H9 3.1535 no . 2_766
Br1 H10 3.1333 no . 2_766
Br1 H77 3.1808 no . 1_665
Br1 H84C 3.1610 no . 1_655
Br2 H16 3.4086 no . 1_455
Br2 H28 3.2792 no . 1_445
Br2 H38 3.4164 no . 1_445
Br2 H53 3.0041 no . 2_555
Br2 H57 3.1817 no . 1_455
N2 H17 2.6738 no . 1_455
C1 H63 3.3386 no . 2_666
C2 H3 3.3473 no . 2_666
C2 H63 3.0663 no . 2_666
C3 H2 3.2850 no . 2_666
C3 H63 3.1981 no . 2_666
C3 H64 3.4474 no . 2_666
C3 H82 3.2906 no . .
C4 H9 3.3727 no . 2_666
C4 H10 3.4380 no . 2_666
C4 H63 3.5686 no . 2_666
C4 H64 3.4627 no . 2_666
C4 H76 3.5170 no . 1_565
C4 H82 2.7024 no . .
C5 H76 3.5114 no . 1_565
C5 H82 3.0746 no . .
C5 H84C 3.4900 no . .
C7 H3 3.4257 no . 2_666
C7 H10 3.4723 no . 2_766
C8 H3 3.2023 no . 2_666
C8 H10 3.4010 no . 2_766
C8 H64 3.2186 no . .
C8 H71 3.5375 no . 1_655
C9 H3 2.9748 no . 2_666
C9 H4 2.8142 no . 2_666
C9 H64 3.4482 no . .
C10 H3 2.9407 no . 2_666
C10 H4 2.9120 no . 2_666
C10 H18 3.4326 no . 2_766
C11 H3 3.1636 no . 2_666
C11 H9 3.3427 no . 2_766
C11 H62 3.0954 no . 2_666
C12 H3 3.4168 no . 2_666
C12 H9 3.4152 no . 2_766
C12 H62 3.1052 no . 2_666
C12 H63 3.3406 no . 2_666
C14 H47 3.2548 no . .
C14 H48 3.3522 no . .
C14 H65 3.4604 no . .
C15 H48 3.1735 no . .
C15 H65 3.0826 no . .
C15 H71 3.4709 no . 1_655
C16 H52 3.2053 no . 2_655
C16 H71 3.0185 no . 1_655
C16 H72 3.3361 no . 1_655
C17 H71 2.9877 no . 1_655
C17 H72 2.9873 no . 1_655
C18 H10 3.2622 no . 2_766
C18 H71 3.4249 no . 1_655
C20 H45 3.2902 no . 2_665
C20 H58 3.5986 no . 1_565
C20 H59 3.3672 no . 1_565
C21 H45 3.1116 no . 2_665
C21 H59 3.2959 no . 1_565
C22 H45 3.4300 no . 2_665
C22 H46 3.4148 no . 2_665
C23 H24 3.3818 no . 2_665
C23 H46 3.1224 no . 2_665
C23 H84B 3.3986 no . .
C24 H23 3.3315 no . 2_665
C24 H46 3.4668 no . .
C24 H46 3.4362 no . 2_665
C26 H34 3.5275 no . 2_765
C26 H35 3.2416 no . 2_765
C26 H77 3.4665 no . 1_665
C27 H34 2.8917 no . 2_765
C27 H35 3.5017 no . 2_765
C27 H77 3.4470 no . 1_665
C27 H78 3.5279 no . 1_665
C28 H34 2.9480 no . 2_765
C29 H34 3.5662 no . 2_765
C29 H54 3.5777 no . 2_665
C29 H80 3.3055 no . 2_665
C30 H45 3.3798 no . 2_665
C31 H84A 3.0090 no . 1_655
C32 H84A 3.0915 no . 1_655
C33 H51 2.9379 no . 2_655
C33 H52 3.2746 no . 2_655
C33 H80 3.2962 no . 1_655
C33 H84A 3.3443 no . 1_655
C34 H22 3.1934 no . 2_665
C34 H51 3.0877 no . 2_655
C34 H80 3.1313 no . 1_655
C34 H84A 3.4872 no . 1_655
C35 H22 3.0624 no . 2_665
C35 H23 3.3395 no . 2_665
C35 H35 3.4290 no . 2_765
C35 H36 3.1628 no . 2_765
C35 H84A 3.4138 no . 1_655
C35 H84A 3.5399 no . 2_665
C35 H84B 3.0679 no . 2_665
C36 H23 3.3539 no . 2_665
C36 H35 3.0661 no . 2_765
C36 H84A 3.1843 no . 1_655
C36 H84B 3.1490 no . 2_665
C37 H58 3.3738 no . 1_565
C37 H69 3.1010 no . 2_666
C37 H77 3.4349 no . 1_665
C38 H58 2.8268 no . 1_565
C38 H69 2.8583 no . 2_666
C38 H78 3.5843 no . 1_665
C39 H58 3.0415 no . 1_565
C39 H59 2.9938 no . 1_565
C39 H68 3.0966 no . 2_666
C39 H69 3.2376 no . 2_666
C40 H59 2.9260 no . 1_565
C40 H68 3.2506 no . 2_666
C41 H59 3.5605 no . 1_565
C41 H62 3.5401 no . 2_666
C41 H63 3.4548 no . 2_666
C42 H58 3.4717 no . 1_565
C42 H59 3.2869 no . 1_565
C42 H65 3.3397 no . 1_565
C42 H68 3.2470 no . 2_666
C44 H29 3.3330 no . 2_665
C44 H50 3.4361 no . 2_655
C44 H51 3.3689 no . 2_655
C45 H29 3.5569 no . 2_665
C45 H30 2.8998 no . 2_665
C45 H50 3.2183 no . 2_655
C45 H51 2.9403 no . 2_655
C46 H24 3.5311 no . .
C46 H30 3.4144 no . 2_665
C46 H51 3.1368 no . 2_655
C47 H14 3.5109 no . .
C47 H15 3.5569 no . .
C48 H14 3.4978 no . .
C48 H15 2.9735 no . .
C49 H28 3.0790 no . 1_445
C50 H28 3.2124 no . 1_445
C50 H45 3.5153 no . 2_655
C50 H56 3.4430 no . 2_655
C51 H28 3.1826 no . 1_445
C51 H33 2.9965 no . 2_655
C51 H34 3.0084 no . 2_655
C51 H56 2.9310 no . 2_655
C52 H16 3.5020 no . 2_655
C52 H28 3.0233 no . 1_445
C52 H33 3.0325 no . 2_655
C52 H34 3.2920 no . 2_655
C52 H56 3.1305 no . 2_655
C52 H57 2.9160 no . 2_655
C52 H79 3.4687 no . 2_555
C53 H28 2.8677 no . 1_445
C53 H29 3.4181 no . 2_665
C53 H53 3.0618 no . 2_555
C53 H54 3.1652 no . 2_555
C53 H57 2.8685 no . 2_655
C53 H79 3.5270 no . 2_555
C54 H28 2.8694 no . 1_445
C54 H29 3.1799 no . 2_665
C54 H53 2.9198 no . 2_555
C54 H57 3.5906 no . 2_655
C55 H15 3.4273 no . .
C56 H15 3.1893 no . .
C56 H16 3.4832 no . .
C56 H44 3.4425 no . 2_655
C57 H16 3.1818 no . .
C57 H44 3.3754 no . 2_655
C58 H20 3.1716 no . 1_545
C58 H42B 3.2268 no . 1_545
C59 H20 3.1498 no . 1_545
C59 H21 2.8756 no . 1_545
C59 H42B 2.8842 no . 1_545
C60 H21 3.2477 no . 1_545
C62 H11 3.3993 no . 2_666
C62 H12 3.4347 no . 2_666
C62 H40 3.4550 no . 2_666
C62 H41 3.5694 no . 2_666
C63 H2 3.4652 no . .
C63 H40 3.5040 no . 2_666
C63 H41 3.2263 no . 2_666
C64 H2 3.2776 no . .
C64 H8 3.4215 no . .
C64 H75 3.2143 no . 2_656
C64 H76 3.4798 no . 2_656
C65 H14 3.5488 no . .
C65 H15 3.2479 no . .
C65 H42B 3.3450 no . 1_545
C65 H75 3.1916 no . 2_656
C66 H15 3.2917 no . .
C66 H42B 3.2935 no . 1_545
C67 H11 3.4845 no . 2_666
C68 H42A 3.5212 no . 2_666
C69 H42A 3.5417 no . 1_445
C69 H42C 3.3749 no . 1_445
C70 H11 3.3673 no . 2_666
C70 H42A 3.3024 no . 1_445
C70 H42C 2.9907 no . 1_445
C70 H65 3.5873 no . 1_455
C71 H8 3.5344 no . 1_455
C71 H11 2.8400 no . 2_666
C71 H42C 2.9087 no . 1_445
C71 H65 3.3688 no . 1_455
C72 H11 2.9089 no . 2_666
C72 H17 3.3122 no . 1_455
C72 H42C 3.2817 no . 1_445
C74 H42A 3.0392 no . 2_666
C75 H40 3.1896 no . 1_545
C75 H42A 3.0820 no . 2_666
C75 H70 3.4632 no . 2_556
C76 H70 3.1265 no . 2_556
C77 H27 3.5678 no . 1_445
C77 H37 3.1866 no . 1_445
C78 H37 3.4836 no . 1_445
C78 H38 3.3077 no . 1_445
C79 H17 2.7271 no . 1_455
C79 H52 3.4274 no . 2_555
C80 H17 3.0156 no . 1_455
C81 H17 3.2020 no . 1_455
C81 H18 3.5327 no . 1_455
C82 H4 3.5772 no . .
C82 H10 3.4895 no . 2_666
C82 H17 3.0813 no . 1_455
C82 H18 3.3791 no . 1_455
C83 H17 2.8223 no . 1_455
C84 H35 2.9772 no . 2_665
C84 H36 3.4466 no . 2_665
H2 C3 3.2850 no . 2_666
H2 C63 3.4652 no . .
H2 C64 3.2776 no . .
H2 H2 3.4078 no . 2_666
H2 H3 2.6767 no . 2_666
H2 H63 3.3522 no . .
H2 H63 3.3450 no . 2_666
H2 H64 3.0339 no . .
H3 C2 3.3473 no . 2_666
H3 C7 3.4257 no . 2_666
H3 C8 3.2023 no . 2_666
H3 C9 2.9748 no . 2_666
H3 C10 2.9407 no . 2_666
H3 C11 3.1636 no . 2_666
H3 C12 3.4168 no . 2_666
H3 H2 2.6767 no . 2_666
H3 H9 3.3992 no . 2_666
H3 H10 3.3293 no . 2_666
H3 H63 3.2811 no . .
H3 H63 3.5534 no . 2_666
H3 H64 3.3999 no . 2_666
H3 H82 3.5690 no . .
H4 Br1 3.0200 no . 1_455
H4 C9 2.8142 no . 2_666
H4 C10 2.9120 no . 2_666
H4 C82 3.5772 no . .
H4 H9 2.5765 no . 2_666
H4 H10 2.7359 no . 2_666
H4 H64 3.4063 no . 2_666
H4 H76 3.2289 no . 1_565
H4 H82 2.6339 no . .
H4 H84C 3.5851 no . .
H5 H76 3.2313 no . 1_565
H5 H82 3.2363 no . .
H5 H84C 2.9698 no . .
H8 C64 3.4215 no . .
H8 C71 3.5344 no . 1_655
H8 H64 2.7623 no . .
H8 H65 3.4036 no . .
H8 H71 2.7620 no . 1_655
H9 Br1 3.1535 no . 2_766
H9 C4 3.3727 no . 2_666
H9 C11 3.3427 no . 2_766
H9 C12 3.4152 no . 2_766
H9 H3 3.3992 no . 2_666
H9 H4 2.5765 no . 2_666
H9 H11 3.5338 no . 2_766
H9 H64 3.2147 no . .
H9 H70 3.1075 no . 1_655
H10 Br1 3.1333 no . 2_766
H10 C4 3.4380 no . 2_666
H10 C7 3.4723 no . 2_766
H10 C8 3.4010 no . 2_766
H10 C18 3.2622 no . 2_766
H10 C82 3.4895 no . 2_666
H10 H3 3.3293 no . 2_666
H10 H4 2.7359 no . 2_666
H10 H18 2.5537 no . 2_766
H10 H82 2.9889 no . 2_666
H11 C62 3.3993 no . 2_666
H11 C67 3.4845 no . 2_666
H11 C70 3.3673 no . 2_666
H11 C71 2.8400 no . 2_666
H11 C72 2.9089 no . 2_666
H11 H9 3.5338 no . 2_766
H11 H62 2.6406 no . 2_666
H11 H71 3.0145 no . 2_666
H11 H72 3.1231 no . 2_666
H11 H83 3.1992 no . 2_666
H12 C62 3.4347 no . 2_666
H12 H62 2.6818 no . 2_666
H12 H63 3.1042 no . 2_666
H14 C47 3.5109 no . .
H14 C48 3.4978 no . .
H14 C65 3.5488 no . .
H14 H47 2.9510 no . .
H14 H48 2.9206 no . .
H14 H65 3.5802 no . .
H15 C47 3.5569 no . .
H15 C48 2.9735 no . .
H15 C55 3.4273 no . .
H15 C56 3.1893 no . .
H15 C65 3.2479 no . .
H15 C66 3.2917 no . .
H15 H47 3.5926 no . .
H15 H48 2.5564 no . .
H15 H56 3.1998 no . .
H15 H65 2.9551 no . .
H15 H66 3.0005 no . .
H16 Br2 3.4086 no . 1_655
H16 C52 3.5020 no . 2_655
H16 C56 3.4832 no . .
H16 C57 3.1818 no . .
H16 H52 2.7563 no . 2_655
H16 H56 3.4823 no . .
H16 H57 2.9484 no . .
H16 H71 3.2731 no . 1_655
H16 H72 3.1651 no . 1_655
H17 N2 2.6738 no . 1_655
H17 C72 3.3122 no . 1_655
H17 C79 2.7271 no . 1_655
H17 C80 3.0156 no . 1_655
H17 C81 3.2020 no . 1_655
H17 C82 3.0813 no . 1_655
H17 C83 2.8223 no . 1_655
H17 H52 3.5209 no . 2_655
H17 H71 3.2254 no . 1_655
H17 H72 2.5070 no . 1_655
H17 H79 3.1730 no . 1_655
H17 H80 3.5999 no . 1_655
H17 H83 3.3289 no . 1_655
H18 C10 3.4326 no . 2_766
H18 C81 3.5327 no . 1_655
H18 C82 3.3791 no . 1_655
H18 H10 2.5537 no . 2_766
H18 H82 3.4299 no . 1_655
H20 C58 3.1716 no . 1_565
H20 C59 3.1498 no . 1_565
H20 H45 3.5964 no . 2_665
H20 H58 2.8010 no . 1_565
H20 H59 2.7713 no . 1_565
H21 C59 2.8756 no . 1_565
H21 C60 3.2477 no . 1_565
H21 H27 3.5574 no . 1_455
H21 H45 3.3157 no . 2_665
H21 H50 3.4060 no . 1_565
H21 H59 2.6252 no . 1_565
H21 H60 3.2711 no . 1_565
H22 C34 3.1934 no . 2_665
H22 C35 3.0624 no . 2_665
H22 H27 3.0552 no . 1_455
H22 H34 3.0851 no . 2_665
H22 H35 2.8290 no . 2_665
H22 H84B 3.2833 no . .
H22 H84C 3.3673 no . .
H23 C24 3.3315 no . 2_665
H23 C35 3.3395 no . 2_665
H23 C36 3.3539 no . 2_665
H23 H23 3.4886 no . 2_665
H23 H24 2.7479 no . 2_665
H23 H35 3.4218 no . 2_665
H23 H36 3.4464 no . 2_665
H23 H46 3.2018 no . .
H23 H46 3.2450 no . 2_665
H23 H84B 2.8394 no . .
H24 C23 3.3818 no . 2_665
H24 C46 3.5311 no . .
H24 H23 2.7479 no . 2_665
H24 H46 2.7434 no . .
H24 H47 3.3168 no . .
H26 H35 3.2199 no . 2_765
H26 H77 3.0258 no . 1_665
H26 H84A 3.2573 no . 1_655
H26 H84C 3.2453 no . 1_655
H27 C77 3.5678 no . 1_665
H27 H21 3.5574 no . 1_655
H27 H22 3.0552 no . 1_655
H27 H34 2.9758 no . 2_765
H27 H77 2.9958 no . 1_665
H27 H78 3.1618 no . 1_665
H28 Br2 3.2792 no . 1_665
H28 C49 3.0790 no . 1_665
H28 C50 3.2124 no . 1_665
H28 C51 3.1826 no . 1_665
H28 C52 3.0233 no . 1_665
H28 C53 2.8677 no . 1_665
H28 C54 2.8694 no . 1_665
H28 H34 3.1030 no . 2_765
H28 H52 3.5519 no . 1_665
H28 H53 3.3330 no . 1_665
H28 H53 3.2434 no . 2_665
H28 H54 3.3115 no . 1_665
H29 C44 3.3330 no . 2_665
H29 C45 3.5569 no . 2_665
H29 C53 3.4181 no . 2_665
H29 C54 3.1799 no . 2_665
H29 H44 3.1680 no . 2_665
H29 H45 3.5496 no . 2_665
H29 H53 3.1201 no . 2_665
H29 H54 2.6767 no . 2_665
H29 H57 3.4981 no . 1_565
H29 H79 3.2642 no . 2_665
H29 H80 3.1808 no . 2_665
H30 C45 2.8998 no . 2_665
H30 C46 3.4144 no . 2_665
H30 H45 2.5360 no . 2_665
H30 H46 3.4456 no . 2_665
H32 H47 3.3615 no . .
H32 H84A 3.5142 no . 1_655
H33 C51 2.9965 no . 2_655
H33 C52 3.0325 no . 2_655
H33 H51 2.3978 no . 2_655
H33 H52 2.4785 no . 2_655
H33 H80 3.3498 no . 1_655
H34 C26 3.5275 no . 2_765
H34 C27 2.8917 no . 2_765
H34 C28 2.9480 no . 2_765
H34 C29 3.5662 no . 2_765
H34 C51 3.0084 no . 2_655
H34 C52 3.2920 no . 2_655
H34 H22 3.0851 no . 2_665
H34 H27 2.9758 no . 2_765
H34 H28 3.1030 no . 2_765
H34 H51 2.7142 no . 2_655
H34 H52 3.2314 no . 2_655
H34 H80 3.0488 no . 1_655
H35 C26 3.2416 no . 2_765
H35 C27 3.5017 no . 2_765
H35 C35 3.4290 no . 2_765
H35 C36 3.0661 no . 2_765
H35 C84 2.9772 no . 2_665
H35 H22 2.8290 no . 2_665
H35 H23 3.4218 no . 2_665
H35 H26 3.2199 no . 2_765
H35 H35 3.4399 no . 2_765
H35 H36 2.8099 no . 2_765
H35 H84A 2.7273 no . 2_665
H35 H84B 2.5124 no . 2_665
H35 H84C 3.2461 no . 2_665
H36 C35 3.1628 no . 2_765
H36 C84 3.4466 no . 2_665
H36 H23 3.4464 no . 2_665
H36 H35 2.8099 no . 2_765
H36 H80 3.4334 no . 2_665
H36 H84A 3.3835 no . 2_665
H36 H84B 2.6809 no . 2_665
H37 C77 3.1866 no . 1_665
H37 C78 3.4836 no . 1_665
H37 H69 3.3782 no . 2_666
H37 H77 2.6136 no . 1_665
H37 H78 3.1958 no . 1_665
H38 Br2 3.4164 no . 1_665
H38 C78 3.3077 no . 1_665
H38 H58 2.8844 no . 1_565
H38 H69 3.0191 no . 2_666
H38 H78 2.8539 no . 1_665
H40 C62 3.4550 no . 2_666
H40 C63 3.5040 no . 2_666
H40 C75 3.1896 no . 1_565
H40 H59 2.9961 no . 1_565
H40 H62 3.5120 no . 2_666
H40 H68 3.3398 no . 2_666
H40 H74 3.2073 no . 2_666
H40 H75 2.7719 no . 1_565
H41 C62 3.5694 no . 2_666
H41 C63 3.2263 no . 2_666
H41 H62 3.3427 no . 2_666
H41 H63 2.7026 no . 2_666
H42A C68 3.5212 no . 2_666
H42A C69 3.5417 no . 1_665
H42A C70 3.3024 no . 1_665
H42A C74 3.0392 no . 2_666
H42A C75 3.0820 no . 2_666
H42A H65 3.3901 no . 1_565
H42A H68 2.6071 no . 2_666
H42A H70 3.2912 no . 1_665
H42A H74 2.8869 no . 2_666
H42A H75 2.9591 no . 2_666
H42B C58 3.2268 no . 1_565
H42B C59 2.8842 no . 1_565
H42B C65 3.3450 no . 1_565
H42B C66 3.2935 no . 1_565
H42B H58 3.2918 no . 1_565
H42B H59 2.6838 no . 1_565
H42B H65 2.9084 no . 1_565
H42B H66 2.8265 no . 1_565
H42C C69 3.3749 no . 1_665
H42C C70 2.9907 no . 1_665
H42C C71 2.9087 no . 1_665
H42C C72 3.2817 no . 1_665
H42C H58 3.4362 no . 1_565
H42C H65 3.1805 no . 1_565
H42C H70 3.3306 no . 1_665
H42C H71 3.1768 no . 1_665
H44 C56 3.4425 no . 2_655
H44 C57 3.3754 no . 2_655
H44 H29 3.1680 no . 2_665
H44 H50 3.2207 no . 2_655
H44 H56 3.3565 no . 2_655
H44 H57 3.2543 no . 2_655
H45 C20 3.2902 no . 2_665
H45 C21 3.1116 no . 2_665
H45 C22 3.4300 no . 2_665
H45 C30 3.3798 no . 2_665
H45 C50 3.5153 no . 2_655
H45 H20 3.5964 no . 2_665
H45 H21 3.3157 no . 2_665
H45 H29 3.5496 no . 2_665
H45 H30 2.5360 no . 2_665
H45 H50 2.8196 no . 2_655
H45 H51 3.0819 no . 2_655
H46 C22 3.4148 no . 2_665
H46 C23 3.1224 no . 2_665
H46 C24 3.4668 no . .
H46 C24 3.4362 no . 2_665
H46 H23 3.2018 no . .
H46 H23 3.2450 no . 2_665
H46 H24 2.7434 no . .
H46 H30 3.4456 no . 2_665
H46 H51 3.4027 no . 2_655
H47 C14 3.2548 no . .
H47 H14 2.9510 no . .
H47 H15 3.5926 no . .
H47 H24 3.3168 no . .
H47 H32 3.3615 no . .
H48 C14 3.3522 no . .
H48 C15 3.1735 no . .
H48 H14 2.9206 no . .
H48 H15 2.5564 no . .
H50 C44 3.4361 no . 2_655
H50 C45 3.2183 no . 2_655
H50 H21 3.4060 no . 1_545
H50 H44 3.2207 no . 2_655
H50 H45 2.8196 no . 2_655
H51 C33 2.9379 no . 2_655
H51 C34 3.0877 no . 2_655
H51 C44 3.3689 no . 2_655
H51 C45 2.9403 no . 2_655
H51 C46 3.1368 no . 2_655
H51 H33 2.3978 no . 2_655
H51 H34 2.7142 no . 2_655
H51 H45 3.0819 no . 2_655
H51 H46 3.4027 no . 2_655
H51 H56 3.0087 no . 2_655
H52 C16 3.2053 no . 2_655
H52 C33 3.2746 no . 2_655
H52 C79 3.4274 no . 2_555
H52 H16 2.7563 no . 2_655
H52 H17 3.5209 no . 2_655
H52 H28 3.5519 no . 1_445
H52 H33 2.4785 no . 2_655
H52 H34 3.2314 no . 2_655
H52 H56 3.3226 no . 2_655
H52 H57 2.9769 no . 2_655
H52 H79 2.8929 no . 2_555
H52 H80 3.4757 no . 2_555
H53 Br2 3.0041 no . 2_555
H53 C53 3.0618 no . 2_555
H53 C54 2.9198 no . 2_555
H53 H28 3.3330 no . 1_445
H53 H28 3.2434 no . 2_665
H53 H29 3.1201 no . 2_665
H53 H53 2.7320 no . 2_555
H53 H54 2.4278 no . 2_555
H53 H57 2.8921 no . 2_655
H53 H79 3.0152 no . 2_555
H54 C29 3.5777 no . 2_665
H54 C53 3.1652 no . 2_555
H54 H28 3.3115 no . 1_445
H54 H29 2.6767 no . 2_665
H54 H53 2.4278 no . 2_555
H56 C50 3.4430 no . 2_655
H56 C51 2.9310 no . 2_655
H56 C52 3.1305 no . 2_655
H56 H15 3.1998 no . .
H56 H16 3.4823 no . .
H56 H44 3.3565 no . 2_655
H56 H51 3.0087 no . 2_655
H56 H52 3.3226 no . 2_655
H57 Br2 3.1817 no . 1_655
H57 C52 2.9160 no . 2_655
H57 C53 2.8685 no . 2_655
H57 C54 3.5906 no . 2_655
H57 H16 2.9484 no . .
H57 H29 3.4981 no . 1_545
H57 H44 3.2543 no . 2_655
H57 H52 2.9769 no . 2_655
H57 H53 2.8921 no . 2_655
H58 C20 3.5986 no . 1_545
H58 C37 3.3738 no . 1_545
H58 C38 2.8268 no . 1_545
H58 C39 3.0415 no . 1_545
H58 C42 3.4717 no . 1_545
H58 H20 2.8010 no . 1_545
H58 H38 2.8844 no . 1_545
H58 H42B 3.2918 no . 1_545
H58 H42C 3.4362 no . 1_545
H59 C20 3.3672 no . 1_545
H59 C21 3.2959 no . 1_545
H59 C39 2.9938 no . 1_545
H59 C40 2.9260 no . 1_545
H59 C41 3.5605 no . 1_545
H59 C42 3.2869 no . 1_545
H59 H20 2.7713 no . 1_545
H59 H21 2.6252 no . 1_545
H59 H40 2.9961 no . 1_545
H59 H42B 2.6838 no . 1_545
H60 H21 3.2711 no . 1_545
H62 C11 3.0954 no . 2_666
H62 C12 3.1052 no . 2_666
H62 C41 3.5401 no . 2_666
H62 H11 2.6406 no . 2_666
H62 H12 2.6818 no . 2_666
H62 H40 3.5120 no . 2_666
H62 H41 3.3427 no . 2_666
H63 C1 3.3386 no . 2_666
H63 C2 3.0663 no . 2_666
H63 C3 3.1981 no . 2_666
H63 C4 3.5686 no . 2_666
H63 C12 3.3406 no . 2_666
H63 C41 3.4548 no . 2_666
H63 H2 3.3522 no . .
H63 H2 3.3450 no . 2_666
H63 H3 3.2811 no . .
H63 H3 3.5534 no . 2_666
H63 H12 3.1042 no . 2_666
H63 H41 2.7026 no . 2_666
H64 C3 3.4474 no . 2_666
H64 C4 3.4627 no . 2_666
H64 C8 3.2186 no . .
H64 C9 3.4482 no . .
H64 H2 3.0339 no . .
H64 H3 3.3999 no . 2_666
H64 H4 3.4063 no . 2_666
H64 H8 2.7623 no . .
H64 H9 3.2147 no . .
H64 H70 3.4577 no . 1_655
H64 H75 3.4303 no . 2_656
H64 H76 3.0721 no . 2_656
H65 C14 3.4604 no . .
H65 C15 3.0826 no . .
H65 C42 3.3397 no . 1_545
H65 C70 3.5873 no . 1_655
H65 C71 3.3688 no . 1_655
H65 H8 3.4036 no . .
H65 H14 3.5802 no . .
H65 H15 2.9551 no . .
H65 H42A 3.3901 no . 1_545
H65 H42B 2.9084 no . 1_545
H65 H42C 3.1805 no . 1_545
H65 H70 3.2276 no . 1_655
H65 H71 2.7790 no . 1_655
H65 H75 3.3820 no . 2_656
H66 H15 3.0005 no . .
H66 H42B 2.8265 no . 1_545
H68 C39 3.0966 no . 2_666
H68 C40 3.2506 no . 2_666
H68 C42 3.2470 no . 2_666
H68 H40 3.3398 no . 2_666
H68 H42A 2.6071 no . 2_666
H68 H69 3.3463 no . 2_556
H69 C37 3.1010 no . 2_666
H69 C38 2.8583 no . 2_666
H69 C39 3.2376 no . 2_666
H69 H37 3.3782 no . 2_666
H69 H38 3.0191 no . 2_666
H69 H68 3.3463 no . 2_556
H70 C75 3.4632 no . 2_556
H70 C76 3.1265 no . 2_556
H70 H9 3.1075 no . 1_455
H70 H42A 3.2912 no . 1_445
H70 H42C 3.3306 no . 1_445
H70 H64 3.4577 no . 1_455
H70 H65 3.2276 no . 1_455
H70 H75 3.5791 no . 2_556
H70 H76 3.0183 no . 2_556
H71 C8 3.5375 no . 1_455
H71 C15 3.4709 no . 1_455
H71 C16 3.0185 no . 1_455
H71 C17 2.9877 no . 1_455
H71 C18 3.4249 no . 1_455
H71 H8 2.7620 no . 1_455
H71 H11 3.0145 no . 2_666
H71 H16 3.2731 no . 1_455
H71 H17 3.2254 no . 1_455
H71 H42C 3.1768 no . 1_445
H71 H65 2.7790 no . 1_455
H72 C16 3.3361 no . 1_455
H72 C17 2.9873 no . 1_455
H72 H11 3.1231 no . 2_666
H72 H16 3.1651 no . 1_455
H72 H17 2.5070 no . 1_455
H74 H40 3.2073 no . 2_666
H74 H42A 2.8869 no . 2_666
H74 H75 3.0500 no . 2_656
H75 C64 3.2143 no . 2_656
H75 C65 3.1916 no . 2_656
H75 H40 2.7719 no . 1_545
H75 H42A 2.9591 no . 2_666
H75 H64 3.4303 no . 2_656
H75 H65 3.3820 no . 2_656
H75 H70 3.5791 no . 2_556
H75 H74 3.0500 no . 2_656
H76 C4 3.5170 no . 1_545
H76 C5 3.5114 no . 1_545
H76 C64 3.4798 no . 2_656
H76 H4 3.2289 no . 1_545
H76 H5 3.2313 no . 1_545
H76 H64 3.0721 no . 2_656
H76 H70 3.0183 no . 2_556
H77 Br1 3.1808 no . 1_445
H77 C26 3.4665 no . 1_445
H77 C27 3.4470 no . 1_445
H77 C37 3.4349 no . 1_445
H77 H26 3.0258 no . 1_445
H77 H27 2.9958 no . 1_445
H77 H37 2.6136 no . 1_445
H78 C27 3.5279 no . 1_445
H78 C38 3.5843 no . 1_445
H78 H27 3.1618 no . 1_445
H78 H37 3.1958 no . 1_445
H78 H38 2.8539 no . 1_445
H79 C52 3.4687 no . 2_555
H79 C53 3.5270 no . 2_555
H79 H17 3.1730 no . 1_455
H79 H29 3.2642 no . 2_665
H79 H52 2.8929 no . 2_555
H79 H53 3.0152 no . 2_555
H80 C29 3.3055 no . 2_665
H80 C33 3.2962 no . 1_455
H80 C34 3.1313 no . 1_455
H80 H17 3.5999 no . 1_455
H80 H29 3.1808 no . 2_665
H80 H33 3.3498 no . 1_455
H80 H34 3.0488 no . 1_455
H80 H36 3.4334 no . 2_665
H80 H52 3.4757 no . 2_555
H82 C3 3.2906 no . .
H82 C4 2.7024 no . .
H82 C5 3.0746 no . .
H82 H3 3.5690 no . .
H82 H4 2.6339 no . .
H82 H5 3.2363 no . .
H82 H10 2.9889 no . 2_666
H82 H18 3.4299 no . 1_455
H83 H11 3.1992 no . 2_666
H83 H17 3.3289 no . 1_455
H84A C31 3.0090 no . 1_455
H84A C32 3.0915 no . 1_455
H84A C33 3.3443 no . 1_455
H84A C34 3.4872 no . 1_455
H84A C35 3.4138 no . 1_455
H84A C35 3.5399 no . 2_665
H84A C36 3.1843 no . 1_455
H84A H26 3.2573 no . 1_455
H84A H32 3.5142 no . 1_455
H84A H35 2.7273 no . 2_665
H84A H36 3.3835 no . 2_665
H84B C23 3.3986 no . .
H84B C35 3.0679 no . 2_665
H84B C36 3.1490 no . 2_665
H84B H22 3.2833 no . .
H84B H23 2.8394 no . .
H84B H35 2.5124 no . 2_665
H84B H36 2.6809 no . 2_665
H84C Br1 3.1610 no . 1_455
H84C C5 3.4900 no . .
H84C H4 3.5851 no . .
H84C H5 2.9698 no . .
H84C H22 3.3673 no . .
H84C H26 3.2453 no . 1_455
H84C H35 3.2461 no . 2_665
_database_code_depnum_ccdc_archive 'CCDC 986416'
#######################################################################
#
#                 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_3

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

_chemical_formula_sum            'C42 H37 Cu I N P2'
_chemical_formula_moiety         'C42 H37 Cu I N P2'
_chemical_formula_weight         808.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.641(3)
_cell_length_b                   16.112(5)
_cell_length_c                   19.967(6)
_cell_angle_alpha                100.657(5)
_cell_angle_beta                 92.322(5)
_cell_angle_gamma                94.296(3)
_cell_volume                     3664.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9468
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      30.80
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632.00
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.732

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

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            53612
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             16658
_reflns_number_gt                13582
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1400
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16658
_refine_ls_number_parameters     847
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0518P)²+10.8606P] 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          0.002
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.960
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.04955(3) 0.61199(2) 0.309120(18) 0.03678(9) Uani 1.0 2 d . . .
I2 I 0.00332(3) 0.02535(2) 0.201562(16) 0.03535(9) Uani 1.0 2 d . . .
Cu1 Cu 0.82466(5) 0.61061(3) 0.27912(3) 0.02478(12) Uani 1.0 2 d . . .
Cu2 Cu 0.20985(5) 0.10612(3) 0.23446(3) 0.02657(12) Uani 1.0 2 d . . .
P1 P 0.74216(9) 0.51152(7) 0.33398(6) 0.0229(2) Uani 1.0 2 d . . .
P2 P 0.78540(10) 0.60751(7) 0.16525(6) 0.0257(3) Uani 1.0 2 d . . .
P3 P 0.33405(9) 0.06815(7) 0.14942(6) 0.0237(3) Uani 1.0 2 d . . .
P4 P 0.24140(10) 0.10017(7) 0.34680(6) 0.0267(3) Uani 1.0 2 d . . .
N1 N 0.7972(4) 0.7368(3) 0.32422(19) 0.0285(8) Uani 1.0 2 d . . .
N2 N 0.1726(4) 0.2276(3) 0.2181(2) 0.0314(9) Uani 1.0 2 d . . .
C1 C 0.5882(4) 0.5194(3) 0.3456(3) 0.0242(9) Uani 1.0 2 d . . .
C2 C 0.5302(4) 0.4885(4) 0.3967(3) 0.0322(10) Uani 1.0 2 d . . .
C3 C 0.4157(5) 0.5024(4) 0.4058(3) 0.0393(12) Uani 1.0 2 d . . .
C4 C 0.3567(4) 0.5469(4) 0.3641(3) 0.0387(12) Uani 1.0 2 d . . .
C5 C 0.4130(5) 0.5765(4) 0.3126(3) 0.0418(12) Uani 1.0 2 d . . .
C6 C 0.5280(5) 0.5633(4) 0.3034(3) 0.0348(11) Uani 1.0 2 d . . .
C7 C 0.8004(4) 0.5167(3) 0.4211(3) 0.0259(9) Uani 1.0 2 d . . .
C8 C 0.8131(4) 0.4455(3) 0.4502(3) 0.0281(9) Uani 1.0 2 d . . .
C9 C 0.8561(4) 0.4532(4) 0.5167(3) 0.0329(10) Uani 1.0 2 d . . .
C10 C 0.8845(4) 0.5331(4) 0.5566(3) 0.0370(11) Uani 1.0 2 d . . .
C11 C 0.8712(5) 0.6043(4) 0.5288(3) 0.0397(12) Uani 1.0 2 d . . .
C12 C 0.8311(5) 0.5969(3) 0.4614(3) 0.0334(10) Uani 1.0 2 d . . .
C13 C 0.7554(4) 0.4000(3) 0.2973(3) 0.0262(9) Uani 1.0 2 d . . .
C14 C 0.6621(5) 0.3393(3) 0.2822(3) 0.0357(11) Uani 1.0 2 d . . .
C15 C 0.6824(6) 0.2551(4) 0.2552(3) 0.0452(13) Uani 1.0 2 d . . .
C16 C 0.7907(5) 0.2316(4) 0.2435(3) 0.0414(12) Uani 1.0 2 d . . .
C17 C 0.8834(5) 0.2925(4) 0.2581(3) 0.0385(11) Uani 1.0 2 d . . .
C18 C 0.8670(4) 0.3757(4) 0.2844(3) 0.0335(10) Uani 1.0 2 d . . .
C19 C 0.6344(4) 0.6206(3) 0.1433(3) 0.0314(10) Uani 1.0 2 d . . .
C20 C 0.5869(5) 0.6945(4) 0.1734(3) 0.0395(12) Uani 1.0 2 d . . .
C21 C 0.4707(6) 0.7053(5) 0.1612(4) 0.0539(16) Uani 1.0 2 d . . .
C22 C 0.4011(5) 0.6425(5) 0.1196(4) 0.0579(17) Uani 1.0 2 d . . .
C23 C 0.4462(6) 0.5691(5) 0.0892(4) 0.0646(19) Uani 1.0 2 d . . .
C24 C 0.5617(5) 0.5576(4) 0.1014(3) 0.0443(13) Uani 1.0 2 d . . .
C25 C 0.8638(5) 0.6902(3) 0.1296(3) 0.0312(10) Uani 1.0 2 d . . .
C26 C 0.8136(6) 0.7325(4) 0.0829(4) 0.0501(15) Uani 1.0 2 d . . .
C27 C 0.8794(7) 0.7963(4) 0.0588(4) 0.066(2) Uani 1.0 2 d . . .
C28 C 0.9923(7) 0.8169(4) 0.0809(4) 0.061(2) Uani 1.0 2 d . . .
C29 C 1.0430(6) 0.7737(4) 0.1259(3) 0.0558(17) Uani 1.0 2 d . . .
C30 C 0.9796(5) 0.7099(4) 0.1498(3) 0.0406(12) Uani 1.0 2 d . . .
C31 C 0.8114(4) 0.5095(3) 0.1076(3) 0.0284(9) Uani 1.0 2 d . . .
C32 C 0.8491(5) 0.5062(3) 0.0420(3) 0.0359(11) Uani 1.0 2 d . . .
C33 C 0.8669(5) 0.4290(4) 0.0011(3) 0.0407(12) Uani 1.0 2 d . . .
C34 C 0.8459(5) 0.3547(4) 0.0258(3) 0.0416(12) Uani 1.0 2 d . . .
C35 C 0.8072(7) 0.3572(4) 0.0902(3) 0.0554(17) Uani 1.0 2 d . . .
C36 C 0.7905(6) 0.4340(4) 0.1306(3) 0.0480(15) Uani 1.0 2 d . . .
C37 C 0.8715(5) 0.8002(3) 0.3125(3) 0.0359(11) Uani 1.0 2 d . . .
C38 C 0.8540(5) 0.8853(4) 0.3333(3) 0.0398(12) Uani 1.0 2 d . . .
C39 C 0.7571(6) 0.9080(4) 0.3684(3) 0.0412(13) Uani 1.0 2 d . . .
C40 C 0.6838(5) 0.8436(4) 0.3811(3) 0.0416(12) Uani 1.0 2 d . . .
C41 C 0.7048(5) 0.7599(3) 0.3586(3) 0.0365(11) Uani 1.0 2 d . . .
C42 C 0.7350(8) 1.0001(4) 0.3904(4) 0.065(2) Uani 1.0 2 d . . .
C43 C 0.3893(4) 0.1560(3) 0.1093(3) 0.0293(10) Uani 1.0 2 d . . .
C44 C 0.4010(5) 0.1490(4) 0.0391(3) 0.0359(11) Uani 1.0 2 d . . .
C45 C 0.4416(5) 0.2191(4) 0.0124(4) 0.0458(14) Uani 1.0 2 d . . .
C46 C 0.4716(5) 0.2956(4) 0.0555(4) 0.0538(16) Uani 1.0 2 d . . .
C47 C 0.4628(6) 0.3033(4) 0.1250(4) 0.0529(16) Uani 1.0 2 d . . .
C48 C 0.4206(5) 0.2339(4) 0.1522(3) 0.0370(11) Uani 1.0 2 d . . .
C49 C 0.2752(4) -0.0094(3) 0.0743(3) 0.0264(9) Uani 1.0 2 d . . .
C50 C 0.3228(5) -0.0849(3) 0.0508(3) 0.0342(11) Uani 1.0 2 d . . .
C51 C 0.2796(5) -0.1383(4) -0.0092(3) 0.0388(12) Uani 1.0 2 d . . .
C52 C 0.1870(5) -0.1163(4) -0.0458(3) 0.0363(11) Uani 1.0 2 d . . .
C53 C 0.1368(4) -0.0418(4) -0.0226(3) 0.0332(10) Uani 1.0 2 d . . .
C54 C 0.1796(4) 0.0105(3) 0.0375(3) 0.0285(9) Uani 1.0 2 d . . .
C55 C 0.4648(4) 0.0214(3) 0.1719(3) 0.0270(9) Uani 1.0 2 d . . .
C56 C 0.4585(5) -0.0314(3) 0.2195(3) 0.0323(10) Uani 1.0 2 d . . .
C57 C 0.5536(5) -0.0731(4) 0.2355(3) 0.0406(12) Uani 1.0 2 d . . .
C58 C 0.6557(5) -0.0612(4) 0.2047(3) 0.0430(13) Uani 1.0 2 d . . .
C59 C 0.6638(5) -0.0083(4) 0.1576(3) 0.0411(12) Uani 1.0 2 d . . .
C60 C 0.5689(4) 0.0331(4) 0.1413(3) 0.0344(11) Uani 1.0 2 d . . .
C61 C 0.3609(4) 0.1691(3) 0.3938(3) 0.0288(9) Uani 1.0 2 d . . .
C62 C 0.4725(5) 0.1585(4) 0.3724(3) 0.0436(13) Uani 1.0 2 d . . .
C63 C 0.5679(5) 0.2081(4) 0.4058(4) 0.0475(14) Uani 1.0 2 d . . .
C64 C 0.5521(5) 0.2713(4) 0.4613(3) 0.0465(14) Uani 1.0 2 d . . .
C65 C 0.4434(6) 0.2842(4) 0.4821(3) 0.0483(14) Uani 1.0 2 d . . .
C66 C 0.3486(5) 0.2324(4) 0.4492(3) 0.0405(12) Uani 1.0 2 d . . .
C67 C 0.1175(4) 0.1282(3) 0.3983(3) 0.0314(10) Uani 1.0 2 d . . .
C68 C 0.0368(5) 0.1754(3) 0.3731(3) 0.0334(10) Uani 1.0 2 d . . .
C69 C -0.0551(5) 0.2016(4) 0.4119(3) 0.0421(12) Uani 1.0 2 d . . .
C70 C -0.0665(5) 0.1809(4) 0.4756(3) 0.0497(14) Uani 1.0 2 d . . .
C71 C 0.0127(6) 0.1334(5) 0.5001(3) 0.0589(18) Uani 1.0 2 d . . .
C72 C 0.1044(5) 0.1061(5) 0.4616(3) 0.0510(15) Uani 1.0 2 d . . .
C73 C 0.2688(4) -0.0045(3) 0.3654(3) 0.0311(10) Uani 1.0 2 d . . .
C74 C 0.3463(5) -0.0159(4) 0.4174(3) 0.0415(12) Uani 1.0 2 d . . .
C75 C 0.3632(6) -0.0971(4) 0.4286(4) 0.0510(15) Uani 1.0 2 d . . .
C76 C 0.3030(6) -0.1668(4) 0.3886(4) 0.0547(16) Uani 1.0 2 d . . .
C77 C 0.2252(6) -0.1559(4) 0.3372(4) 0.0554(16) Uani 1.0 2 d . . .
C78 C 0.2096(5) -0.0757(4) 0.3249(3) 0.0433(13) Uani 1.0 2 d . . .
C79 C 0.1233(5) 0.2301(4) 0.1569(3) 0.0380(11) Uani 1.0 2 d . . .
C80 C 0.1137(5) 0.3035(4) 0.1318(3) 0.0425(13) Uani 1.0 2 d . . .
C81 C 0.1537(6) 0.3804(4) 0.1714(3) 0.0472(14) Uani 1.0 2 d . . .
C82 C 0.2022(5) 0.3787(4) 0.2359(3) 0.0437(13) Uani 1.0 2 d . . .
C83 C 0.2102(5) 0.3023(3) 0.2576(3) 0.0365(11) Uani 1.0 2 d . . .
C84 C 0.1454(8) 0.4622(4) 0.1450(4) 0.070(2) Uani 1.0 2 d . . .
H2 H 0.5694 0.4576 0.4254 0.0387 Uiso 1.0 2 calc R . .
H3 H 0.3770 0.4813 0.4409 0.0471 Uiso 1.0 2 calc R . .
H4 H 0.2783 0.5569 0.3710 0.0465 Uiso 1.0 2 calc R . .
H5 H 0.3727 0.6061 0.2834 0.0501 Uiso 1.0 2 calc R . .
H6 H 0.5662 0.5844 0.2681 0.0417 Uiso 1.0 2 calc R . .
H8 H 0.7916 0.3908 0.4239 0.0337 Uiso 1.0 2 calc R . .
H9 H 0.8665 0.4039 0.5352 0.0395 Uiso 1.0 2 calc R . .
H10 H 0.9127 0.5385 0.6027 0.0444 Uiso 1.0 2 calc R . .
H11 H 0.8897 0.6590 0.5561 0.0476 Uiso 1.0 2 calc R . .
H12 H 0.8243 0.6463 0.4425 0.0400 Uiso 1.0 2 calc R . .
H14 H 0.5858 0.3545 0.2900 0.0428 Uiso 1.0 2 calc R . .
H15 H 0.6188 0.2135 0.2448 0.0543 Uiso 1.0 2 calc R . .
H16 H 0.8026 0.1743 0.2256 0.0497 Uiso 1.0 2 calc R . .
H17 H 0.9593 0.2767 0.2498 0.0462 Uiso 1.0 2 calc R . .
H18 H 0.9313 0.4168 0.2939 0.0402 Uiso 1.0 2 calc R . .
H20 H 0.6344 0.7381 0.2025 0.0474 Uiso 1.0 2 calc R . .
H21 H 0.4397 0.7562 0.1817 0.0647 Uiso 1.0 2 calc R . .
H22 H 0.3217 0.6497 0.1117 0.0694 Uiso 1.0 2 calc R . .
H23 H 0.3981 0.5262 0.0598 0.0776 Uiso 1.0 2 calc R . .
H24 H 0.5915 0.5062 0.0810 0.0532 Uiso 1.0 2 calc R . .
H26 H 0.7351 0.7183 0.0673 0.0602 Uiso 1.0 2 calc R . .
H27 H 0.8451 0.8253 0.0268 0.0788 Uiso 1.0 2 calc R . .
H28 H 1.0358 0.8611 0.0652 0.0728 Uiso 1.0 2 calc R . .
H29 H 1.1218 0.7876 0.1407 0.0669 Uiso 1.0 2 calc R . .
H30 H 1.0157 0.6796 0.1802 0.0487 Uiso 1.0 2 calc R . .
H32 H 0.8627 0.5571 0.0250 0.0431 Uiso 1.0 2 calc R . .
H33 H 0.8934 0.4272 -0.0435 0.0488 Uiso 1.0 2 calc R . .
H34 H 0.8582 0.3018 -0.0019 0.0500 Uiso 1.0 2 calc R . .
H35 H 0.7919 0.3061 0.1068 0.0665 Uiso 1.0 2 calc R . .
H36 H 0.7643 0.4353 0.1752 0.0576 Uiso 1.0 2 calc R . .
H37 H 0.9387 0.7861 0.2889 0.0430 Uiso 1.0 2 calc R . .
H38 H 0.9083 0.9279 0.3236 0.0478 Uiso 1.0 2 calc R . .
H40 H 0.6172 0.8562 0.4058 0.0499 Uiso 1.0 2 calc R . .
H41 H 0.6511 0.7167 0.3680 0.0438 Uiso 1.0 2 calc R . .
H42A H 0.7313 1.0133 0.4401 0.0781 Uiso 1.0 2 calc R . .
H42B H 0.6617 1.0106 0.3689 0.0781 Uiso 1.0 2 calc R . .
H42C H 0.7977 1.0361 0.3764 0.0781 Uiso 1.0 2 calc R . .
H44 H 0.3811 0.0962 0.0094 0.0431 Uiso 1.0 2 calc R . .
H45 H 0.4485 0.2141 -0.0353 0.0550 Uiso 1.0 2 calc R . .
H46 H 0.4986 0.3433 0.0372 0.0646 Uiso 1.0 2 calc R . .
H47 H 0.4854 0.3559 0.1544 0.0635 Uiso 1.0 2 calc R . .
H48 H 0.4132 0.2397 0.2000 0.0443 Uiso 1.0 2 calc R . .
H50 H 0.3861 -0.1004 0.0760 0.0410 Uiso 1.0 2 calc R . .
H51 H 0.3135 -0.1896 -0.0249 0.0466 Uiso 1.0 2 calc R . .
H52 H 0.1576 -0.1524 -0.0870 0.0436 Uiso 1.0 2 calc R . .
H53 H 0.0732 -0.0267 -0.0478 0.0399 Uiso 1.0 2 calc R . .
H54 H 0.1435 0.0607 0.0541 0.0341 Uiso 1.0 2 calc R . .
H56 H 0.3886 -0.0393 0.2414 0.0387 Uiso 1.0 2 calc R . .
H57 H 0.5480 -0.1097 0.2676 0.0487 Uiso 1.0 2 calc R . .
H58 H 0.7207 -0.0893 0.2158 0.0516 Uiso 1.0 2 calc R . .
H59 H 0.7342 -0.0003 0.1364 0.0493 Uiso 1.0 2 calc R . .
H60 H 0.5750 0.0696 0.1091 0.0412 Uiso 1.0 2 calc R . .
H62 H 0.4834 0.1161 0.3338 0.0523 Uiso 1.0 2 calc R . .
H63 H 0.6432 0.1988 0.3908 0.0570 Uiso 1.0 2 calc R . .
H64 H 0.6167 0.3055 0.4847 0.0558 Uiso 1.0 2 calc R . .
H65 H 0.4323 0.3287 0.5191 0.0579 Uiso 1.0 2 calc R . .
H66 H 0.2739 0.2409 0.4653 0.0486 Uiso 1.0 2 calc R . .
H68 H 0.0442 0.1898 0.3294 0.0401 Uiso 1.0 2 calc R . .
H69 H -0.1103 0.2340 0.3946 0.0505 Uiso 1.0 2 calc R . .
H70 H -0.1287 0.1995 0.5023 0.0596 Uiso 1.0 2 calc R . .
H71 H 0.0049 0.1190 0.5438 0.0707 Uiso 1.0 2 calc R . .
H72 H 0.1579 0.0724 0.4787 0.0612 Uiso 1.0 2 calc R . .
H74 H 0.3879 0.0319 0.4454 0.0498 Uiso 1.0 2 calc R . .
H75 H 0.4164 -0.1044 0.4640 0.0613 Uiso 1.0 2 calc R . .
H76 H 0.3149 -0.2221 0.3962 0.0656 Uiso 1.0 2 calc R . .
H77 H 0.1824 -0.2039 0.3101 0.0665 Uiso 1.0 2 calc R . .
H78 H 0.1579 -0.0692 0.2886 0.0520 Uiso 1.0 2 calc R . .
H79 H 0.0930 0.1781 0.1291 0.0455 Uiso 1.0 2 calc R . .
H80 H 0.0796 0.3011 0.0874 0.0510 Uiso 1.0 2 calc R . .
H82 H 0.2301 0.4303 0.2652 0.0524 Uiso 1.0 2 calc R . .
H83 H 0.2434 0.3029 0.3020 0.0438 Uiso 1.0 2 calc R . .
H84A H 0.0642 0.4698 0.1349 0.0834 Uiso 1.0 2 calc R . .
H84B H 0.1878 0.4598 0.1034 0.0834 Uiso 1.0 2 calc R . .
H84C H 0.1788 0.5100 0.1798 0.0834 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.6594(10) yes . .
I2 Cu2 2.6443(9) yes . .
Cu1 P1 2.2745(14) yes . .
Cu1 P2 2.2915(15) yes . .
Cu1 N1 2.119(4) yes . .
Cu2 P3 2.3011(14) yes . .
Cu2 P4 2.2789(15) yes . .
Cu2 N2 2.116(5) yes . .
P1 C1 1.827(5) yes . .
P1 C7 1.826(5) yes . .
P1 C13 1.830(5) yes . .
P2 C19 1.831(5) yes . .
P2 C25 1.826(5) yes . .
P2 C31 1.827(5) yes . .
P3 C43 1.840(6) yes . .
P3 C49 1.838(4) yes . .
P3 C55 1.824(5) yes . .
P4 C61 1.824(5) yes . .
P4 C67 1.840(5) yes . .
P4 C73 1.840(6) yes . .
N1 C37 1.349(7) yes . .
N1 C41 1.339(7) yes . .
N2 C79 1.337(7) yes . .
N2 C83 1.345(6) yes . .
C1 C2 1.393(7) yes . .
C1 C6 1.395(8) yes . .
C2 C3 1.381(7) yes . .
C3 C4 1.388(9) yes . .
C4 C5 1.380(8) yes . .
C5 C6 1.385(8) yes . .
C7 C8 1.392(7) yes . .
C7 C12 1.403(6) yes . .
C8 C9 1.381(7) yes . .
C9 C10 1.391(7) yes . .
C10 C11 1.380(9) yes . .
C11 C12 1.387(7) yes . .
C13 C14 1.390(7) yes . .
C13 C18 1.404(7) yes . .
C14 C15 1.406(7) yes . .
C15 C16 1.360(9) yes . .
C16 C17 1.387(8) yes . .
C17 C18 1.377(8) yes . .
C19 C20 1.395(8) yes . .
C19 C24 1.395(7) yes . .
C20 C21 1.394(9) yes . .
C21 C22 1.372(9) yes . .
C22 C23 1.377(11) yes . .
C23 C24 1.389(9) yes . .
C25 C26 1.388(9) yes . .
C25 C30 1.387(8) yes . .
C26 C27 1.404(10) yes . .
C27 C28 1.367(11) yes . .
C28 C29 1.374(10) yes . .
C29 C30 1.388(9) yes . .
C31 C32 1.391(7) yes . .
C31 C36 1.386(8) yes . .
C32 C33 1.391(7) yes . .
C33 C34 1.386(8) yes . .
C34 C35 1.374(9) yes . .
C35 C36 1.379(8) yes . .
C37 C38 1.390(7) yes . .
C38 C39 1.388(9) yes . .
C39 C40 1.362(8) yes . .
C39 C42 1.513(8) yes . .
C40 C41 1.384(8) yes . .
C43 C44 1.398(7) yes . .
C43 C48 1.396(7) yes . .
C44 C45 1.395(9) yes . .
C45 C46 1.378(8) yes . .
C46 C47 1.378(11) yes . .
C47 C48 1.396(9) yes . .
C49 C50 1.384(7) yes . .
C49 C54 1.399(7) yes . .
C50 C51 1.389(7) yes . .
C51 C52 1.382(8) yes . .
C52 C53 1.384(8) yes . .
C53 C54 1.383(6) yes . .
C55 C56 1.390(8) yes . .
C55 C60 1.395(7) yes . .
C56 C57 1.392(8) yes . .
C57 C58 1.377(8) yes . .
C58 C59 1.381(9) yes . .
C59 C60 1.390(8) yes . .
C61 C62 1.397(8) yes . .
C61 C66 1.379(7) yes . .
C62 C63 1.388(8) yes . .
C63 C64 1.389(8) yes . .
C64 C65 1.367(9) yes . .
C65 C66 1.395(8) yes . .
C67 C68 1.387(8) yes . .
C67 C72 1.386(8) yes . .
C68 C69 1.392(8) yes . .
C69 C70 1.381(9) yes . .
C70 C71 1.372(10) yes . .
C71 C72 1.390(9) yes . .
C73 C74 1.395(8) yes . .
C73 C78 1.393(7) yes . .
C74 C75 1.394(9) yes . .
C75 C76 1.377(9) yes . .
C76 C77 1.386(10) yes . .
C77 C78 1.382(9) yes . .
C79 C80 1.377(9) yes . .
C80 C81 1.377(8) yes . .
C81 C82 1.391(9) yes . .
C81 C84 1.516(10) yes . .
C82 C83 1.387(8) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84A 0.980 no . .
C84 H84B 0.980 no . .
C84 H84C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 Cu1 P1 104.35(4) yes . . .
I1 Cu1 P2 111.99(4) yes . . .
I1 Cu1 N1 99.87(11) yes . . .
P1 Cu1 P2 121.97(5) yes . . .
P1 Cu1 N1 113.76(12) yes . . .
P2 Cu1 N1 102.90(12) yes . . .
I2 Cu2 P3 110.63(4) yes . . .
I2 Cu2 P4 103.99(4) yes . . .
I2 Cu2 N2 98.86(11) yes . . .
P3 Cu2 P4 125.89(5) yes . . .
P3 Cu2 N2 101.06(12) yes . . .
P4 Cu2 N2 113.36(11) yes . . .
Cu1 P1 C1 114.10(16) yes . . .
Cu1 P1 C7 114.79(15) yes . . .
Cu1 P1 C13 117.43(16) yes . . .
C1 P1 C7 102.5(2) yes . . .
C1 P1 C13 105.2(2) yes . . .
C7 P1 C13 100.9(2) yes . . .
Cu1 P2 C19 113.96(17) yes . . .
Cu1 P2 C25 115.61(15) yes . . .
Cu1 P2 C31 116.03(17) yes . . .
C19 P2 C25 103.0(3) yes . . .
C19 P2 C31 102.6(2) yes . . .
C25 P2 C31 103.9(3) yes . . .
Cu2 P3 C43 114.33(15) yes . . .
Cu2 P3 C49 116.78(15) yes . . .
Cu2 P3 C55 117.59(16) yes . . .
C43 P3 C49 101.1(2) yes . . .
C43 P3 C55 103.2(2) yes . . .
C49 P3 C55 101.5(2) yes . . .
Cu2 P4 C61 117.24(17) yes . . .
Cu2 P4 C67 113.26(16) yes . . .
Cu2 P4 C73 115.92(16) yes . . .
C61 P4 C67 103.1(2) yes . . .
C61 P4 C73 102.9(3) yes . . .
C67 P4 C73 102.5(3) yes . . .
Cu1 N1 C37 118.6(4) yes . . .
Cu1 N1 C41 124.8(4) yes . . .
C37 N1 C41 116.4(4) yes . . .
Cu2 N2 C79 115.8(3) yes . . .
Cu2 N2 C83 126.5(4) yes . . .
C79 N2 C83 116.8(5) yes . . .
P1 C1 C2 123.4(4) yes . . .
P1 C1 C6 117.8(4) yes . . .
C2 C1 C6 118.7(5) yes . . .
C1 C2 C3 120.3(5) yes . . .
C2 C3 C4 120.7(5) yes . . .
C3 C4 C5 119.4(5) yes . . .
C4 C5 C6 120.3(6) yes . . .
C1 C6 C5 120.7(5) yes . . .
P1 C7 C8 123.6(3) yes . . .
P1 C7 C12 118.1(4) yes . . .
C8 C7 C12 118.3(4) yes . . .
C7 C8 C9 121.1(4) yes . . .
C8 C9 C10 120.1(5) yes . . .
C9 C10 C11 119.4(5) yes . . .
C10 C11 C12 120.6(5) yes . . .
C7 C12 C11 120.4(5) yes . . .
P1 C13 C14 123.7(4) yes . . .
P1 C13 C18 117.1(4) yes . . .
C14 C13 C18 119.1(5) yes . . .
C13 C14 C15 119.0(5) yes . . .
C14 C15 C16 121.7(5) yes . . .
C15 C16 C17 119.1(5) yes . . .
C16 C17 C18 120.8(5) yes . . .
C13 C18 C17 120.2(5) yes . . .
P2 C19 C20 118.8(4) yes . . .
P2 C19 C24 123.2(4) yes . . .
C20 C19 C24 117.9(5) yes . . .
C19 C20 C21 120.9(5) yes . . .
C20 C21 C22 120.0(6) yes . . .
C21 C22 C23 120.0(6) yes . . .
C22 C23 C24 120.3(6) yes . . .
C19 C24 C23 120.8(6) yes . . .
P2 C25 C26 123.2(4) yes . . .
P2 C25 C30 117.7(4) yes . . .
C26 C25 C30 119.1(5) yes . . .
C25 C26 C27 119.6(6) yes . . .
C26 C27 C28 120.5(7) yes . . .
C27 C28 C29 119.9(7) yes . . .
C28 C29 C30 120.4(7) yes . . .
C25 C30 C29 120.4(6) yes . . .
P2 C31 C32 124.0(4) yes . . .
P2 C31 C36 117.6(4) yes . . .
C32 C31 C36 118.4(5) yes . . .
C31 C32 C33 120.6(5) yes . . .
C32 C33 C34 119.6(5) yes . . .
C33 C34 C35 120.2(5) yes . . .
C34 C35 C36 119.8(6) yes . . .
C31 C36 C35 121.3(6) yes . . .
N1 C37 C38 122.9(5) yes . . .
C37 C38 C39 119.9(5) yes . . .
C38 C39 C40 116.8(5) yes . . .
C38 C39 C42 120.9(6) yes . . .
C40 C39 C42 122.3(6) yes . . .
C39 C40 C41 120.9(6) yes . . .
N1 C41 C40 123.1(5) yes . . .
P3 C43 C44 123.8(4) yes . . .
P3 C43 C48 117.3(4) yes . . .
C44 C43 C48 118.9(5) yes . . .
C43 C44 C45 120.4(5) yes . . .
C44 C45 C46 119.9(6) yes . . .
C45 C46 C47 120.5(7) yes . . .
C46 C47 C48 120.1(6) yes . . .
C43 C48 C47 120.2(6) yes . . .
P3 C49 C50 123.6(4) yes . . .
P3 C49 C54 118.0(4) yes . . .
C50 C49 C54 118.3(4) yes . . .
C49 C50 C51 121.1(5) yes . . .
C50 C51 C52 119.7(5) yes . . .
C51 C52 C53 120.2(5) yes . . .
C52 C53 C54 119.7(5) yes . . .
C49 C54 C53 120.9(5) yes . . .
P3 C55 C56 118.1(4) yes . . .
P3 C55 C60 123.2(4) yes . . .
C56 C55 C60 118.7(5) yes . . .
C55 C56 C57 120.6(5) yes . . .
C56 C57 C58 120.1(6) yes . . .
C57 C58 C59 120.1(6) yes . . .
C58 C59 C60 120.1(5) yes . . .
C55 C60 C59 120.5(6) yes . . .
P4 C61 C62 118.6(4) yes . . .
P4 C61 C66 124.2(4) yes . . .
C62 C61 C66 117.2(5) yes . . .
C61 C62 C63 121.9(5) yes . . .
C62 C63 C64 119.2(6) yes . . .
C63 C64 C65 119.8(5) yes . . .
C64 C65 C66 120.3(5) yes . . .
C61 C66 C65 121.4(5) yes . . .
P4 C67 C68 118.1(4) yes . . .
P4 C67 C72 122.4(5) yes . . .
C68 C67 C72 119.4(5) yes . . .
C67 C68 C69 120.0(5) yes . . .
C68 C69 C70 120.3(6) yes . . .
C69 C70 C71 119.6(6) yes . . .
C70 C71 C72 120.8(6) yes . . .
C67 C72 C71 119.9(6) yes . . .
P4 C73 C74 123.4(4) yes . . .
P4 C73 C78 118.0(4) yes . . .
C74 C73 C78 118.6(5) yes . . .
C73 C74 C75 120.4(5) yes . . .
C74 C75 C76 120.2(6) yes . . .
C75 C76 C77 119.7(6) yes . . .
C76 C77 C78 120.4(6) yes . . .
C73 C78 C77 120.6(6) yes . . .
N2 C79 C80 124.0(5) yes . . .
C79 C80 C81 119.8(6) yes . . .
C80 C81 C82 116.8(6) yes . . .
C80 C81 C84 121.0(6) yes . . .
C82 C81 C84 122.2(5) yes . . .
C81 C82 C83 120.4(5) yes . . .
N2 C83 C82 122.3(5) yes . . .
C1 C2 H2 119.861 no . . .
C3 C2 H2 119.859 no . . .
C2 C3 H3 119.652 no . . .
C4 C3 H3 119.645 no . . .
C3 C4 H4 120.308 no . . .
C5 C4 H4 120.295 no . . .
C4 C5 H5 119.868 no . . .
C6 C5 H5 119.866 no . . .
C1 C6 H6 119.672 no . . .
C5 C6 H6 119.664 no . . .
C7 C8 H8 119.441 no . . .
C9 C8 H8 119.433 no . . .
C8 C9 H9 119.926 no . . .
C10 C9 H9 119.934 no . . .
C9 C10 H10 120.268 no . . .
C11 C10 H10 120.284 no . . .
C10 C11 H11 119.686 no . . .
C12 C11 H11 119.696 no . . .
C7 C12 H12 119.820 no . . .
C11 C12 H12 119.813 no . . .
C13 C14 H14 120.510 no . . .
C15 C14 H14 120.523 no . . .
C14 C15 H15 119.133 no . . .
C16 C15 H15 119.147 no . . .
C15 C16 H16 120.422 no . . .
C17 C16 H16 120.440 no . . .
C16 C17 H17 119.595 no . . .
C18 C17 H17 119.580 no . . .
C13 C18 H18 119.897 no . . .
C17 C18 H18 119.900 no . . .
C19 C20 H20 119.536 no . . .
C21 C20 H20 119.526 no . . .
C20 C21 H21 119.978 no . . .
C22 C21 H21 119.979 no . . .
C21 C22 H22 119.979 no . . .
C23 C22 H22 119.991 no . . .
C22 C23 H23 119.851 no . . .
C24 C23 H23 119.861 no . . .
C19 C24 H24 119.585 no . . .
C23 C24 H24 119.585 no . . .
C25 C26 H26 120.186 no . . .
C27 C26 H26 120.189 no . . .
C26 C27 H27 119.739 no . . .
C28 C27 H27 119.746 no . . .
C27 C28 H28 120.032 no . . .
C29 C28 H28 120.049 no . . .
C28 C29 H29 119.812 no . . .
C30 C29 H29 119.815 no . . .
C25 C30 H30 119.809 no . . .
C29 C30 H30 119.813 no . . .
C31 C32 H32 119.706 no . . .
C33 C32 H32 119.709 no . . .
C32 C33 H33 120.186 no . . .
C34 C33 H33 120.204 no . . .
C33 C34 H34 119.881 no . . .
C35 C34 H34 119.874 no . . .
C34 C35 H35 120.094 no . . .
C36 C35 H35 120.097 no . . .
C31 C36 H36 119.328 no . . .
C35 C36 H36 119.324 no . . .
N1 C37 H37 118.553 no . . .
C38 C37 H37 118.558 no . . .
C37 C38 H38 120.043 no . . .
C39 C38 H38 120.034 no . . .
C39 C40 H40 119.539 no . . .
C41 C40 H40 119.539 no . . .
N1 C41 H41 118.441 no . . .
C40 C41 H41 118.430 no . . .
C39 C42 H42A 109.470 no . . .
C39 C42 H42B 109.474 no . . .
C39 C42 H42C 109.475 no . . .
H42A C42 H42B 109.459 no . . .
H42A C42 H42C 109.469 no . . .
H42B C42 H42C 109.479 no . . .
C43 C44 H44 119.784 no . . .
C45 C44 H44 119.801 no . . .
C44 C45 H45 120.045 no . . .
C46 C45 H45 120.061 no . . .
C45 C46 H46 119.744 no . . .
C47 C46 H46 119.737 no . . .
C46 C47 H47 119.943 no . . .
C48 C47 H47 119.948 no . . .
C43 C48 H48 119.914 no . . .
C47 C48 H48 119.914 no . . .
C49 C50 H50 119.474 no . . .
C51 C50 H50 119.466 no . . .
C50 C51 H51 120.141 no . . .
C52 C51 H51 120.150 no . . .
C51 C52 H52 119.909 no . . .
C53 C52 H52 119.916 no . . .
C52 C53 H53 120.129 no . . .
C54 C53 H53 120.136 no . . .
C49 C54 H54 119.535 no . . .
C53 C54 H54 119.551 no . . .
C55 C56 H56 119.717 no . . .
C57 C56 H56 119.695 no . . .
C56 C57 H57 119.966 no . . .
C58 C57 H57 119.971 no . . .
C57 C58 H58 119.955 no . . .
C59 C58 H58 119.961 no . . .
C58 C59 H59 119.963 no . . .
C60 C59 H59 119.967 no . . .
C55 C60 H60 119.748 no . . .
C59 C60 H60 119.753 no . . .
C61 C62 H62 119.032 no . . .
C63 C62 H62 119.035 no . . .
C62 C63 H63 120.396 no . . .
C64 C63 H63 120.400 no . . .
C63 C64 H64 120.076 no . . .
C65 C64 H64 120.075 no . . .
C64 C65 H65 119.844 no . . .
C66 C65 H65 119.844 no . . .
C61 C66 H66 119.282 no . . .
C65 C66 H66 119.286 no . . .
C67 C68 H68 119.985 no . . .
C69 C68 H68 119.988 no . . .
C68 C69 H69 119.851 no . . .
C70 C69 H69 119.833 no . . .
C69 C70 H70 120.219 no . . .
C71 C70 H70 120.220 no . . .
C70 C71 H71 119.624 no . . .
C72 C71 H71 119.620 no . . .
C67 C72 H72 120.046 no . . .
C71 C72 H72 120.046 no . . .
C73 C74 H74 119.794 no . . .
C75 C74 H74 119.801 no . . .
C74 C75 H75 119.873 no . . .
C76 C75 H75 119.889 no . . .
C75 C76 H76 120.141 no . . .
C77 C76 H76 120.145 no . . .
C76 C77 H77 119.811 no . . .
C78 C77 H77 119.807 no . . .
C73 C78 H78 119.679 no . . .
C77 C78 H78 119.694 no . . .
N2 C79 H79 118.004 no . . .
C80 C79 H79 118.018 no . . .
C79 C80 H80 120.121 no . . .
C81 C80 H80 120.119 no . . .
C81 C82 H82 119.775 no . . .
C83 C82 H82 119.790 no . . .
N2 C83 H83 118.877 no . . .
C82 C83 H83 118.873 no . . .
C81 C84 H84A 109.468 no . . .
C81 C84 H84B 109.472 no . . .
C81 C84 H84C 109.473 no . . .
H84A C84 H84B 109.462 no . . .
H84A C84 H84C 109.479 no . . .
H84B C84 H84C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 Cu1 P1 C1 161.55(5) no . . . .
I1 Cu1 P1 C7 43.65(6) no . . . .
I1 Cu1 P1 C13 -74.64(6) no . . . .
I1 Cu1 P2 C19 -172.36(5) no . . . .
I1 Cu1 P2 C25 -53.33(7) no . . . .
I1 Cu1 P2 C31 68.73(7) no . . . .
I1 Cu1 N1 C37 46.7(3) no . . . .
I1 Cu1 N1 C41 -140.1(3) no . . . .
P1 Cu1 P2 C19 63.09(8) no . . . .
P1 Cu1 P2 C25 -177.88(6) no . . . .
P1 Cu1 P2 C31 -55.82(9) no . . . .
P2 Cu1 P1 C1 -70.47(8) no . . . .
P2 Cu1 P1 C7 171.63(6) no . . . .
P2 Cu1 P1 C13 53.33(8) no . . . .
P1 Cu1 N1 C37 157.3(2) no . . . .
P1 Cu1 N1 C41 -29.5(4) no . . . .
N1 Cu1 P1 C1 53.74(13) no . . . .
N1 Cu1 P1 C7 -64.16(13) no . . . .
N1 Cu1 P1 C13 177.54(13) no . . . .
P2 Cu1 N1 C37 -68.8(3) no . . . .
P2 Cu1 N1 C41 104.5(3) no . . . .
N1 Cu1 P2 C19 -65.98(13) no . . . .
N1 Cu1 P2 C25 53.06(13) no . . . .
N1 Cu1 P2 C31 175.11(12) no . . . .
I2 Cu2 P3 C43 117.58(5) no . . . .
I2 Cu2 P3 C49 -0.14(8) no . . . .
I2 Cu2 P3 C55 -121.23(6) no . . . .
I2 Cu2 P4 C61 -166.65(5) no . . . .
I2 Cu2 P4 C67 -46.71(6) no . . . .
I2 Cu2 P4 C73 71.43(7) no . . . .
I2 Cu2 N2 C79 -53.0(3) no . . . .
I2 Cu2 N2 C83 138.9(3) no . . . .
P3 Cu2 P4 C61 64.41(8) no . . . .
P3 Cu2 P4 C67 -175.64(5) no . . . .
P3 Cu2 P4 C73 -57.51(8) no . . . .
P4 Cu2 P3 C43 -116.18(7) no . . . .
P4 Cu2 P3 C49 126.11(7) no . . . .
P4 Cu2 P3 C55 5.02(9) no . . . .
P3 Cu2 N2 C79 60.2(3) no . . . .
P3 Cu2 N2 C83 -107.9(3) no . . . .
N2 Cu2 P3 C43 13.61(12) no . . . .
N2 Cu2 P3 C49 -104.10(12) no . . . .
N2 Cu2 P3 C55 134.81(12) no . . . .
P4 Cu2 N2 C79 -162.5(2) no . . . .
P4 Cu2 N2 C83 29.4(4) no . . . .
N2 Cu2 P4 C61 -60.36(14) no . . . .
N2 Cu2 P4 C67 59.58(14) no . . . .
N2 Cu2 P4 C73 177.72(13) no . . . .
Cu1 P1 C1 C2 -156.1(3) no . . . .
Cu1 P1 C1 C6 20.0(3) no . . . .
Cu1 P1 C7 C8 -144.4(3) no . . . .
Cu1 P1 C7 C12 37.5(4) no . . . .
Cu1 P1 C13 C14 -127.2(3) no . . . .
Cu1 P1 C13 C18 53.2(4) no . . . .
C1 P1 C7 C8 91.4(4) no . . . .
C1 P1 C7 C12 -86.7(3) no . . . .
C7 P1 C1 C2 -31.3(4) no . . . .
C7 P1 C1 C6 144.7(3) no . . . .
C1 P1 C13 C14 1.0(4) no . . . .
C1 P1 C13 C18 -178.7(3) no . . . .
C13 P1 C1 C2 73.8(4) no . . . .
C13 P1 C1 C6 -110.1(3) no . . . .
C7 P1 C13 C14 107.3(4) no . . . .
C7 P1 C13 C18 -72.4(4) no . . . .
C13 P1 C7 C8 -17.1(4) no . . . .
C13 P1 C7 C12 164.8(3) no . . . .
Cu1 P2 C19 C20 59.7(4) no . . . .
Cu1 P2 C19 C24 -115.8(4) no . . . .
Cu1 P2 C25 C26 -139.6(3) no . . . .
Cu1 P2 C25 C30 41.4(4) no . . . .
Cu1 P2 C31 C32 -146.5(3) no . . . .
Cu1 P2 C31 C36 34.5(4) no . . . .
C19 P2 C25 C26 -14.7(4) no . . . .
C19 P2 C25 C30 166.4(3) no . . . .
C25 P2 C19 C20 -66.3(4) no . . . .
C25 P2 C19 C24 118.2(4) no . . . .
C19 P2 C31 C32 88.6(4) no . . . .
C19 P2 C31 C36 -90.5(4) no . . . .
C31 P2 C19 C20 -174.0(4) no . . . .
C31 P2 C19 C24 10.5(5) no . . . .
C25 P2 C31 C32 -18.4(4) no . . . .
C25 P2 C31 C36 162.5(3) no . . . .
C31 P2 C25 C26 92.1(4) no . . . .
C31 P2 C25 C30 -86.9(4) no . . . .
Cu2 P3 C43 C44 -138.5(3) no . . . .
Cu2 P3 C43 C48 41.3(4) no . . . .
Cu2 P3 C49 C50 -124.3(3) no . . . .
Cu2 P3 C49 C54 58.1(4) no . . . .
Cu2 P3 C55 C56 35.7(4) no . . . .
Cu2 P3 C55 C60 -147.4(3) no . . . .
C43 P3 C49 C50 111.0(4) no . . . .
C43 P3 C49 C54 -66.6(4) no . . . .
C49 P3 C43 C44 -12.1(4) no . . . .
C49 P3 C43 C48 167.7(3) no . . . .
C43 P3 C55 C56 162.5(3) no . . . .
C43 P3 C55 C60 -20.5(4) no . . . .
C55 P3 C43 C44 92.6(4) no . . . .
C55 P3 C43 C48 -87.6(4) no . . . .
C49 P3 C55 C56 -93.0(3) no . . . .
C49 P3 C55 C60 83.9(4) no . . . .
C55 P3 C49 C50 4.9(4) no . . . .
C55 P3 C49 C54 -172.7(3) no . . . .
Cu2 P4 C61 C62 -61.2(4) no . . . .
Cu2 P4 C61 C66 118.0(4) no . . . .
Cu2 P4 C67 C68 -20.9(4) no . . . .
Cu2 P4 C67 C72 161.2(3) no . . . .
Cu2 P4 C73 C74 143.6(3) no . . . .
Cu2 P4 C73 C78 -35.8(4) no . . . .
C61 P4 C67 C68 106.8(4) no . . . .
C61 P4 C67 C72 -71.1(4) no . . . .
C67 P4 C61 C62 173.6(4) no . . . .
C67 P4 C61 C66 -7.2(5) no . . . .
C61 P4 C73 C74 14.4(4) no . . . .
C61 P4 C73 C78 -165.1(3) no . . . .
C73 P4 C61 C62 67.2(4) no . . . .
C73 P4 C61 C66 -113.5(4) no . . . .
C67 P4 C73 C74 -92.4(4) no . . . .
C67 P4 C73 C78 88.1(4) no . . . .
C73 P4 C67 C68 -146.6(3) no . . . .
C73 P4 C67 C72 35.5(4) no . . . .
Cu1 N1 C37 C38 172.7(3) no . . . .
Cu1 N1 C41 C40 -172.9(3) no . . . .
C37 N1 C41 C40 0.5(7) no . . . .
C41 N1 C37 C38 -1.1(7) no . . . .
Cu2 N2 C79 C80 -166.5(4) no . . . .
Cu2 N2 C83 C82 166.0(3) no . . . .
C79 N2 C83 C82 -2.0(7) no . . . .
C83 N2 C79 C80 2.8(8) no . . . .
P1 C1 C2 C3 175.0(3) no . . . .
P1 C1 C6 C5 -175.6(3) no . . . .
C2 C1 C6 C5 0.6(6) no . . . .
C6 C1 C2 C3 -1.0(6) no . . . .
C1 C2 C3 C4 0.4(7) no . . . .
C2 C3 C4 C5 0.8(7) no . . . .
C3 C4 C5 C6 -1.2(8) no . . . .
C4 C5 C6 C1 0.5(7) no . . . .
P1 C7 C8 C9 -179.1(3) no . . . .
P1 C7 C12 C11 177.3(3) no . . . .
C8 C7 C12 C11 -0.9(7) no . . . .
C12 C7 C8 C9 -1.0(7) no . . . .
C7 C8 C9 C10 2.0(7) no . . . .
C8 C9 C10 C11 -1.2(7) no . . . .
C9 C10 C11 C12 -0.6(8) no . . . .
C10 C11 C12 C7 1.7(8) no . . . .
P1 C13 C14 C15 -178.9(3) no . . . .
P1 C13 C18 C17 178.7(3) no . . . .
C14 C13 C18 C17 -0.9(7) no . . . .
C18 C13 C14 C15 0.7(7) no . . . .
C13 C14 C15 C16 0.0(8) no . . . .
C14 C15 C16 C17 -0.5(9) no . . . .
C15 C16 C17 C18 0.3(8) no . . . .
C16 C17 C18 C13 0.4(8) no . . . .
P2 C19 C20 C21 -176.4(4) no . . . .
P2 C19 C24 C23 176.7(4) no . . . .
C20 C19 C24 C23 1.2(8) no . . . .
C24 C19 C20 C21 -0.7(8) no . . . .
C19 C20 C21 C22 0.5(10) no . . . .
C20 C21 C22 C23 -0.7(11) no . . . .
C21 C22 C23 C24 1.1(12) no . . . .
C22 C23 C24 C19 -1.4(11) no . . . .
P2 C25 C26 C27 178.9(4) no . . . .
P2 C25 C30 C29 -178.3(3) no . . . .
C26 C25 C30 C29 2.8(7) no . . . .
C30 C25 C26 C27 -2.2(8) no . . . .
C25 C26 C27 C28 0.1(9) no . . . .
C26 C27 C28 C29 1.5(10) no . . . .
C27 C28 C29 C30 -0.9(9) no . . . .
C28 C29 C30 C25 -1.2(8) no . . . .
P2 C31 C32 C33 180.0(3) no . . . .
P2 C31 C36 C35 179.6(4) no . . . .
C32 C31 C36 C35 0.4(8) no . . . .
C36 C31 C32 C33 -1.0(8) no . . . .
C31 C32 C33 C34 0.6(8) no . . . .
C32 C33 C34 C35 0.2(8) no . . . .
C33 C34 C35 C36 -0.8(10) no . . . .
C34 C35 C36 C31 0.4(10) no . . . .
N1 C37 C38 C39 0.5(8) no . . . .
C37 C38 C39 C40 0.7(8) no . . . .
C37 C38 C39 C42 -178.8(5) no . . . .
C38 C39 C40 C41 -1.3(8) no . . . .
C42 C39 C40 C41 178.2(5) no . . . .
C39 C40 C41 N1 0.7(9) no . . . .
P3 C43 C44 C45 178.8(3) no . . . .
P3 C43 C48 C47 -179.8(3) no . . . .
C44 C43 C48 C47 0.0(7) no . . . .
C48 C43 C44 C45 -1.0(7) no . . . .
C43 C44 C45 C46 0.7(8) no . . . .
C44 C45 C46 C47 0.6(9) no . . . .
C45 C46 C47 C48 -1.5(9) no . . . .
C46 C47 C48 C43 1.2(9) no . . . .
P3 C49 C50 C51 -175.3(3) no . . . .
P3 C49 C54 C53 174.8(3) no . . . .
C50 C49 C54 C53 -3.0(7) no . . . .
C54 C49 C50 C51 2.3(7) no . . . .
C49 C50 C51 C52 -0.5(8) no . . . .
C50 C51 C52 C53 -0.6(8) no . . . .
C51 C52 C53 C54 -0.1(8) no . . . .
C52 C53 C54 C49 1.9(8) no . . . .
P3 C55 C56 C57 176.0(3) no . . . .
P3 C55 C60 C59 -176.1(3) no . . . .
C56 C55 C60 C59 0.8(6) no . . . .
C60 C55 C56 C57 -1.1(6) no . . . .
C55 C56 C57 C58 0.9(7) no . . . .
C56 C57 C58 C59 -0.4(7) no . . . .
C57 C58 C59 C60 0.1(8) no . . . .
C58 C59 C60 C55 -0.3(7) no . . . .
P4 C61 C62 C63 -179.5(4) no . . . .
P4 C61 C66 C65 -178.7(4) no . . . .
C62 C61 C66 C65 0.6(8) no . . . .
C66 C61 C62 C63 1.2(8) no . . . .
C61 C62 C63 C64 -1.3(10) no . . . .
C62 C63 C64 C65 -0.3(10) no . . . .
C63 C64 C65 C66 2.0(10) no . . . .
C64 C65 C66 C61 -2.2(9) no . . . .
P4 C67 C68 C69 -176.7(3) no . . . .
P4 C67 C72 C71 176.1(4) no . . . .
C68 C67 C72 C71 -1.8(8) no . . . .
C72 C67 C68 C69 1.3(7) no . . . .
C67 C68 C69 C70 0.0(7) no . . . .
C68 C69 C70 C71 -0.7(8) no . . . .
C69 C70 C71 C72 0.2(9) no . . . .
C70 C71 C72 C67 1.1(10) no . . . .
P4 C73 C74 C75 -179.8(4) no . . . .
P4 C73 C78 C77 -179.0(4) no . . . .
C74 C73 C78 C77 1.6(8) no . . . .
C78 C73 C74 C75 -0.4(8) no . . . .
C73 C74 C75 C76 -0.3(9) no . . . .
C74 C75 C76 C77 -0.3(10) no . . . .
C75 C76 C77 C78 1.4(10) no . . . .
C76 C77 C78 C73 -2.1(10) no . . . .
N2 C79 C80 C81 -1.7(9) no . . . .
C79 C80 C81 C82 -0.2(9) no . . . .
C79 C80 C81 C84 179.5(5) no . . . .
C80 C81 C82 C83 0.9(9) no . . . .
C84 C81 C82 C83 -178.8(6) no . . . .
C81 C82 C83 N2 0.2(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C6 3.553(5) no . .
Cu2 C68 3.552(5) no . .
N1 C39 2.816(7) no . .
N2 C43 3.516(6) no . .
N2 C48 3.224(7) no . .
N2 C81 2.809(8) no . .
C1 C4 2.792(7) no . .
C1 C12 3.574(7) no . .
C1 C14 3.141(7) no . .
C2 C5 2.770(8) no . .
C2 C7 3.150(6) no . .
C2 C8 3.577(7) no . .
C2 C13 3.575(7) no . .
C2 C14 3.488(7) no . .
C3 C6 2.759(8) no . .
C7 C10 2.799(7) no . .
C7 C18 3.368(7) no . .
C8 C11 2.763(7) no . .
C8 C13 3.040(6) no . .
C8 C18 3.393(7) no . .
C9 C12 2.771(8) no . .
C13 C16 2.795(7) no . .
C13 C36 3.506(8) no . .
C14 C17 2.774(8) no . .
C15 C18 2.755(8) no . .
C18 C36 3.474(8) no . .
C19 C22 2.798(8) no . .
C19 C26 3.082(9) no . .
C20 C23 2.759(9) no . .
C20 C25 3.377(8) no . .
C20 C26 3.340(9) no . .
C21 C24 2.764(9) no . .
C24 C31 3.067(8) no . .
C24 C36 3.536(9) no . .
C25 C28 2.784(9) no . .
C25 C32 3.139(7) no . .
C26 C29 2.765(10) no . .
C27 C30 2.758(10) no . .
C30 C31 3.590(7) no . .
C31 C34 2.783(7) no . .
C32 C35 2.765(8) no . .
C33 C36 2.758(8) no . .
C37 C40 2.694(8) no . .
C38 C41 2.698(8) no . .
C43 C46 2.789(9) no . .
C43 C54 3.336(6) no . .
C43 C60 3.113(8) no . .
C43 C79 3.506(8) no . .
C44 C47 2.772(8) no . .
C44 C49 3.056(8) no . .
C44 C54 3.276(7) no . .
C45 C48 2.778(9) no . .
C48 C55 3.590(8) no . .
C48 C79 3.463(8) no . .
C48 C83 3.407(8) no . .
C49 C52 2.788(6) no . .
C49 C60 3.590(7) no . .
C50 C53 2.767(8) no . .
C50 C55 3.039(6) no . .
C50 C56 3.589(7) no . .
C50 C60 3.547(7) no . .
C51 C54 2.765(7) no . .
C55 C58 2.789(8) no . .
C56 C59 2.767(8) no . .
C57 C60 2.768(9) no . .
C61 C64 2.805(7) no . .
C61 C72 3.488(8) no . .
C61 C74 3.097(8) no . .
C62 C65 2.746(8) no . .
C62 C73 3.382(8) no . .
C62 C74 3.360(9) no . .
C63 C66 2.762(8) no . .
C66 C67 3.092(7) no . .
C66 C72 3.415(9) no . .
C67 C70 2.783(8) no . .
C68 C71 2.761(9) no . .
C69 C72 2.765(9) no . .
C72 C73 3.174(8) no . .
C73 C76 2.793(9) no . .
C74 C77 2.766(8) no . .
C75 C78 2.768(9) no . .
C79 C82 2.687(7) no . .
C80 C83 2.714(8) no . .
C4 C9 3.504(7) no . 2_666
C4 C10 3.552(8) no . 2_666
C8 C10 3.523(7) no . 2_766
C9 C4 3.504(7) no . 2_666
C9 C10 3.419(7) no . 2_766
C9 C11 3.482(8) no . 2_766
C10 C4 3.552(8) no . 2_666
C10 C8 3.523(7) no . 2_766
C10 C9 3.419(7) no . 2_766
C11 C9 3.482(8) no . 2_766
C15 C48 3.565(8) no . .
C15 C63 3.522(9) no . .
C32 C33 3.579(8) no . 2_765
C33 C32 3.579(8) no . 2_765
C39 C57 3.556(8) no . 1_565
C39 C58 3.564(8) no . 1_565
C45 C51 3.586(8) no . 2_655
C48 C15 3.565(8) no . .
C51 C45 3.586(8) no . 2_655
C57 C39 3.556(8) no . 1_545
C58 C39 3.564(8) no . 1_545
C63 C15 3.522(9) no . .
I1 H18 3.2922 no . .
I1 H30 2.9988 no . .
I1 H37 3.2584 no . .
I2 H54 3.5396 no . .
I2 H68 3.3122 no . .
I2 H78 3.1163 no . .
I2 H79 3.2094 no . .
Cu1 H6 3.0006 no . .
Cu1 H12 3.2062 no . .
Cu1 H18 3.5022 no . .
Cu1 H30 3.2989 no . .
Cu1 H36 3.1934 no . .
Cu1 H37 3.0014 no . .
Cu1 H41 3.1368 no . .
Cu2 H48 3.2601 no . .
Cu2 H54 3.5803 no . .
Cu2 H56 3.2652 no . .
Cu2 H68 2.9780 no . .
Cu2 H78 3.2302 no . .
Cu2 H79 2.9212 no . .
Cu2 H83 3.1951 no . .
P1 H2 2.9579 no . .
P1 H6 2.8319 no . .
P1 H8 2.9517 no . .
P1 H12 2.8475 no . .
P1 H14 2.9736 no . .
P1 H18 2.8299 no . .
P1 H36 3.2091 no . .
P1 H41 3.5021 no . .
P2 H6 3.3812 no . .
P2 H20 2.8554 no . .
P2 H24 2.9517 no . .
P2 H26 2.9508 no . .
P2 H30 2.8221 no . .
P2 H32 2.9643 no . .
P2 H36 2.8123 no . .
P3 H44 2.9785 no . .
P3 H48 2.8321 no . .
P3 H50 2.9557 no . .
P3 H54 2.8445 no . .
P3 H56 2.8316 no . .
P3 H60 2.9495 no . .
P3 H79 3.4783 no . .
P4 H56 3.3955 no . .
P4 H62 2.8370 no . .
P4 H66 2.9491 no . .
P4 H68 2.8452 no . .
P4 H72 2.9424 no . .
P4 H74 2.9664 no . .
P4 H78 2.8421 no . .
P4 H83 3.5410 no . .
N1 H6 3.5032 no . .
N1 H12 3.0139 no . .
N1 H20 3.0255 no . .
N1 H38 3.2513 no . .
N1 H40 3.2355 no . .
N2 H48 2.8362 no . .
N2 H68 2.8593 no . .
N2 H80 3.2388 no . .
N2 H82 3.2381 no . .
C1 H3 3.2614 no . .
C1 H5 3.2709 no . .
C1 H12 3.5694 no . .
C1 H14 2.6813 no . .
C1 H41 3.1518 no . .
C2 H4 3.2631 no . .
C2 H6 3.2581 no . .
C2 H8 3.5969 no . .
C2 H14 2.8695 no . .
C3 H5 3.2487 no . .
C4 H2 3.2613 no . .
C4 H6 3.2520 no . .
C5 H3 3.2463 no . .
C5 H41 3.4493 no . .
C6 H2 3.2595 no . .
C6 H4 3.2566 no . .
C6 H14 3.4448 no . .
C6 H41 2.8223 no . .
C7 H2 2.7947 no . .
C7 H9 3.2691 no . .
C7 H11 3.2760 no . .
C7 H18 3.2443 no . .
C8 H2 2.8862 no . .
C8 H10 3.2603 no . .
C8 H12 3.2603 no . .
C8 H18 3.4288 no . .
C9 H11 3.2521 no . .
C10 H8 3.2566 no . .
C10 H12 3.2579 no . .
C11 H9 3.2517 no . .
C12 H8 3.2594 no . .
C12 H10 3.2618 no . .
C13 H2 3.4585 no . .
C13 H8 2.5787 no . .
C13 H15 3.2628 no . .
C13 H17 3.2676 no . .
C13 H36 2.6069 no . .
C14 H2 3.3931 no . .
C14 H8 3.0922 no . .
C14 H16 3.2734 no . .
C14 H18 3.2681 no . .
C14 H36 3.0852 no . .
C15 H17 3.2247 no . .
C15 H35 3.4825 no . .
C16 H14 3.2676 no . .
C16 H18 3.2589 no . .
C16 H35 3.1779 no . .
C17 H15 3.2260 no . .
C17 H35 3.2131 no . .
C17 H36 3.4130 no . .
C18 H8 2.9259 no . .
C18 H14 3.2739 no . .
C18 H16 3.2609 no . .
C18 H35 3.5675 no . .
C18 H36 2.7991 no . .
C19 H6 2.7939 no . .
C19 H21 3.2811 no . .
C19 H23 3.2748 no . .
C19 H26 2.6282 no . .
C19 H36 3.5927 no . .
C20 H6 2.8282 no . .
C20 H22 3.2546 no . .
C20 H24 3.2513 no . .
C20 H26 2.8470 no . .
C21 H5 3.3467 no . .
C21 H6 3.3550 no . .
C21 H23 3.2370 no . .
C22 H5 3.4521 no . .
C22 H20 3.2485 no . .
C22 H24 3.2517 no . .
C23 H21 3.2385 no . .
C24 H6 3.2728 no . .
C24 H20 3.2508 no . .
C24 H22 3.2559 no . .
C24 H26 3.3502 no . .
C25 H20 3.1717 no . .
C25 H27 3.2691 no . .
C25 H29 3.2626 no . .
C25 H32 2.7008 no . .
C25 H37 3.3198 no . .
C26 H20 3.2275 no . .
C26 H28 3.2642 no . .
C26 H30 3.2516 no . .
C26 H32 2.9547 no . .
C27 H29 3.2290 no . .
C28 H26 3.2599 no . .
C28 H30 3.2507 no . .
C29 H27 3.2296 no . .
C29 H37 3.4963 no . .
C30 H26 3.2538 no . .
C30 H28 3.2541 no . .
C30 H32 3.3281 no . .
C30 H37 2.8948 no . .
C31 H24 2.5874 no . .
C31 H30 3.5419 no . .
C31 H33 3.2726 no . .
C31 H35 3.2648 no . .
C32 H24 3.1283 no . .
C32 H34 3.2579 no . .
C32 H36 3.2440 no . .
C33 H35 3.2514 no . .
C34 H32 3.2562 no . .
C34 H36 3.2358 no . .
C35 H33 3.2503 no . .
C36 H24 2.8889 no . .
C36 H32 3.2455 no . .
C36 H34 3.2398 no . .
C37 H20 3.4240 no . .
C37 H30 3.5383 no . .
C37 H41 3.1447 no . .
C38 H40 3.2081 no . .
C38 H42A 3.1468 no . .
C38 H42B 3.1408 no . .
C38 H42C 2.5656 no . .
C39 H37 3.2533 no . .
C39 H41 3.2317 no . .
C40 H38 3.2073 no . .
C40 H42A 2.7760 no . .
C40 H42B 2.7766 no . .
C40 H42C 3.3009 no . .
C41 H6 3.3251 no . .
C41 H12 3.0677 no . .
C41 H20 3.1399 no . .
C41 H37 3.1438 no . .
C42 H38 2.6823 no . .
C42 H40 2.6779 no . .
C43 H45 3.2801 no . .
C43 H47 3.2763 no . .
C43 H54 3.1973 no . .
C43 H60 2.6585 no . .
C43 H79 3.5243 no . .
C44 H46 3.2571 no . .
C44 H48 3.2661 no . .
C44 H54 3.2695 no . .
C44 H60 2.9188 no . .
C45 H47 3.2481 no . .
C46 H44 3.2548 no . .
C46 H48 3.2591 no . .
C47 H45 3.2489 no . .
C48 H44 3.2648 no . .
C48 H46 3.2607 no . .
C48 H60 3.3131 no . .
C49 H44 2.5928 no . .
C49 H51 3.2688 no . .
C49 H53 3.2762 no . .
C50 H44 3.2083 no . .
C50 H52 3.2555 no . .
C50 H54 3.2475 no . .
C51 H53 3.2560 no . .
C52 H50 3.2516 no . .
C52 H54 3.2490 no . .
C53 H44 3.4386 no . .
C53 H51 3.2563 no . .
C54 H44 2.7629 no . .
C54 H50 3.2496 no . .
C54 H52 3.2515 no . .
C54 H79 3.2221 no . .
C55 H48 3.5583 no . .
C55 H50 2.5608 no . .
C55 H57 3.2713 no . .
C55 H59 3.2733 no . .
C55 H62 3.3002 no . .
C56 H50 2.9402 no . .
C56 H58 3.2576 no . .
C56 H60 3.2545 no . .
C56 H62 2.9622 no . .
C57 H59 3.2466 no . .
C57 H62 3.4776 no . .
C58 H56 3.2537 no . .
C58 H60 3.2552 no . .
C59 H57 3.2472 no . .
C60 H50 2.9849 no . .
C60 H56 3.2551 no . .
C60 H58 3.2580 no . .
C61 H63 3.2890 no . .
C61 H65 3.2703 no . .
C61 H72 3.4116 no . .
C61 H74 2.6395 no . .
C61 H83 3.4023 no . .
C62 H64 3.2552 no . .
C62 H66 3.2330 no . .
C62 H74 2.8584 no . .
C63 H65 3.2432 no . .
C64 H62 3.2488 no . .
C64 H66 3.2455 no . .
C65 H63 3.2436 no . .
C66 H62 3.2288 no . .
C66 H64 3.2546 no . .
C66 H72 3.4250 no . .
C66 H74 3.2842 no . .
C66 H83 3.5463 no . .
C67 H66 2.6102 no . .
C67 H69 3.2634 no . .
C67 H71 3.2586 no . .
C67 H78 3.5862 no . .
C68 H66 3.2486 no . .
C68 H70 3.2642 no . .
C68 H72 3.2542 no . .
C68 H83 3.5553 no . .
C69 H71 3.2366 no . .
C70 H68 3.2614 no . .
C70 H72 3.2556 no . .
C71 H66 3.5429 no . .
C71 H69 3.2367 no . .
C72 H66 2.8114 no . .
C72 H68 3.2539 no . .
C72 H70 3.2593 no . .
C72 H74 3.6000 no . .
C73 H56 2.8757 no . .
C73 H62 3.2039 no . .
C73 H72 2.7852 no . .
C73 H75 3.2754 no . .
C73 H77 3.2662 no . .
C74 H56 3.5230 no . .
C74 H62 3.2983 no . .
C74 H72 2.8935 no . .
C74 H76 3.2613 no . .
C74 H78 3.2572 no . .
C75 H77 3.2456 no . .
C76 H74 3.2566 no . .
C76 H78 3.2564 no . .
C77 H56 3.4485 no . .
C77 H75 3.2475 no . .
C78 H56 2.8156 no . .
C78 H74 3.2578 no . .
C78 H76 3.2587 no . .
C79 H48 3.4347 no . .
C79 H54 3.1283 no . .
C79 H83 3.1449 no . .
C80 H82 3.2225 no . .
C80 H84A 2.7736 no . .
C80 H84B 2.7660 no . .
C80 H84C 3.3081 no . .
C81 H79 3.2283 no . .
C81 H83 3.2598 no . .
C82 H48 3.4550 no . .
C82 H80 3.2264 no . .
C82 H84A 3.1610 no . .
C82 H84B 3.1639 no . .
C82 H84C 2.5961 no . .
C83 H48 2.8418 no . .
C83 H68 3.1203 no . .
C83 H79 3.1406 no . .
C84 H80 2.6784 no . .
C84 H82 2.7095 no . .
H2 H3 2.3240 no . .
H2 H8 2.8747 no . .
H2 H14 2.9205 no . .
H3 H4 2.3372 no . .
H4 H5 2.3322 no . .
H5 H6 2.3282 no . .
H5 H21 3.4974 no . .
H6 H20 3.0775 no . .
H6 H41 2.7308 no . .
H8 H9 2.3216 no . .
H8 H14 3.4521 no . .
H8 H18 3.1929 no . .
H9 H10 2.3444 no . .
H10 H11 2.3301 no . .
H11 H12 2.3301 no . .
H12 H41 2.8777 no . .
H14 H15 2.3506 no . .
H14 H36 3.5139 no . .
H15 H16 2.3036 no . .
H16 H17 2.3378 no . .
H16 H35 3.4679 no . .
H17 H18 2.3197 no . .
H17 H35 3.5161 no . .
H18 H36 3.0750 no . .
H20 H21 2.3368 no . .
H20 H26 2.9593 no . .
H20 H41 3.3860 no . .
H21 H22 2.3211 no . .
H22 H23 2.3247 no . .
H23 H24 2.3308 no . .
H24 H32 3.4831 no . .
H24 H36 3.1177 no . .
H26 H27 2.3527 no . .
H26 H32 3.0870 no . .
H27 H28 2.3135 no . .
H28 H29 2.3222 no . .
H29 H30 2.3325 no . .
H30 H37 2.7328 no . .
H32 H33 2.3391 no . .
H33 H34 2.3368 no . .
H34 H35 2.3239 no . .
H35 H36 2.3205 no . .
H37 H38 2.3200 no . .
H38 H42A 3.3436 no . .
H38 H42B 3.3423 no . .
H38 H42C 2.3607 no . .
H40 H41 2.3043 no . .
H40 H42A 2.7244 no . .
H40 H42B 2.7405 no . .
H44 H45 2.3424 no . .
H44 H54 2.9874 no . .
H44 H60 3.0560 no . .
H45 H46 2.3248 no . .
H46 H47 2.3234 no . .
H47 H48 2.3443 no . .
H48 H83 2.9917 no . .
H50 H51 2.3337 no . .
H50 H56 3.2659 no . .
H50 H60 3.3299 no . .
H51 H52 2.3333 no . .
H52 H53 2.3352 no . .
H53 H54 2.3286 no . .
H54 H79 2.3148 no . .
H56 H57 2.3374 no . .
H56 H62 2.9321 no . .
H56 H78 2.9166 no . .
H57 H58 2.3264 no . .
H58 H59 2.3297 no . .
H59 H60 2.3357 no . .
H62 H63 2.3297 no . .
H62 H74 3.0218 no . .
H63 H64 2.3454 no . .
H64 H65 2.3159 no . .
H65 H66 2.3327 no . .
H66 H72 3.0027 no . .
H66 H83 3.5939 no . .
H68 H69 2.3400 no . .
H68 H83 2.9723 no . .
H69 H70 2.3319 no . .
H70 H71 2.3199 no . .
H71 H72 2.3355 no . .
H72 H74 2.8771 no . .
H74 H75 2.3394 no . .
H75 H76 2.3270 no . .
H76 H77 2.3354 no . .
H77 H78 2.3252 no . .
H79 H80 2.2999 no . .
H80 H84A 2.7300 no . .
H80 H84B 2.7214 no . .
H82 H83 2.3173 no . .
H82 H84A 3.3621 no . .
H82 H84B 3.3750 no . .
H82 H84C 2.4003 no . .
I1 H4 3.1462 no . 1_655
I1 H9 3.2812 no . 2_766
I1 H10 3.2943 no . 2_766
I1 H77 3.2373 no . 1_665
I1 H84C 3.2792 no . 1_655
I2 H16 3.4570 no . 1_455
I2 H28 3.4822 no . 1_445
I2 H38 3.3168 no . 1_445
I2 H53 3.1668 no . 2_555
I2 H59 3.3096 no . 1_455
N2 H17 2.7252 no . 1_455
C1 H65 3.3222 no . 2_666
C2 H3 3.3121 no . 2_666
C2 H65 3.1003 no . 2_666
C3 H2 3.3078 no . 2_666
C3 H64 3.4983 no . 2_666
C3 H65 3.2156 no . 2_666
C3 H82 3.4384 no . .
C4 H9 3.4000 no . 2_666
C4 H10 3.4683 no . 2_666
C4 H64 3.4664 no . 2_666
C4 H65 3.5435 no . 2_666
C4 H82 2.7533 no . .
C5 H82 3.0405 no . .
C7 H3 3.5067 no . 2_666
C7 H10 3.5476 no . 2_766
C8 H3 3.2928 no . 2_666
C8 H10 3.4093 no . 2_766
C8 H64 3.2743 no . .
C8 H69 3.5757 no . 1_655
C9 H3 3.0790 no . 2_666
C9 H4 2.8076 no . 2_666
C9 H64 3.4847 no . .
C10 H3 3.0383 no . 2_666
C10 H4 2.8916 no . 2_666
C10 H18 3.5340 no . 2_766
C11 H3 3.2355 no . 2_666
C11 H9 3.3602 no . 2_766
C11 H66 3.1015 no . 2_666
C12 H3 3.4766 no . 2_666
C12 H9 3.5196 no . 2_766
C12 H65 3.3856 no . 2_666
C12 H66 3.1100 no . 2_666
C14 H47 3.2746 no . .
C14 H48 3.4066 no . .
C14 H63 3.4143 no . .
C15 H48 3.2549 no . .
C15 H63 3.0517 no . .
C16 H52 3.2473 no . 2_655
C16 H63 3.5681 no . .
C16 H68 3.5243 no . 1_655
C16 H69 3.1786 no . 1_655
C17 H68 3.0639 no . 1_655
C17 H69 3.0448 no . 1_655
C18 H10 3.3788 no . 2_766
C18 H69 3.4687 no . 1_655
C20 H45 3.3806 no . 2_665
C20 H57 3.4330 no . 1_565
C21 H45 3.1779 no . 2_665
C21 H57 3.3629 no . 1_565
C22 H45 3.5067 no . 2_665
C22 H46 3.4254 no . 2_665
C23 H24 3.3903 no . 2_665
C23 H46 3.1754 no . 2_665
C23 H84B 3.4196 no . .
C24 H23 3.3185 no . 2_665
C24 H46 3.4655 no . .
C24 H46 3.5134 no . 2_665
C26 H45 3.3782 no . 2_665
C27 H54 3.5250 no . 2_665
C27 H80 3.1210 no . 2_665
C28 H34 2.9630 no . 2_765
C28 H80 3.5749 no . 2_665
C29 H33 3.4962 no . 2_765
C29 H34 2.8733 no . 2_765
C30 H33 3.2530 no . 2_765
C30 H34 3.5520 no . 2_765
C31 H84A 3.1062 no . 1_655
C32 H23 3.4046 no . 2_665
C32 H33 3.1046 no . 2_765
C32 H84A 3.2092 no . 1_655
C32 H84B 3.0709 no . 2_665
C33 H22 3.1036 no . 2_665
C33 H23 3.4463 no . 2_665
C33 H32 3.2089 no . 2_765
C33 H33 3.4616 no . 2_765
C33 H84A 3.3861 no . 1_655
C33 H84A 3.5051 no . 2_665
C33 H84B 3.0684 no . 2_665
C34 H22 3.2902 no . 2_665
C34 H51 3.1234 no . 2_655
C34 H80 3.1831 no . 1_655
C34 H84A 3.4636 no . 1_655
C35 H51 2.9904 no . 2_655
C35 H52 3.3437 no . 2_655
C35 H80 3.3613 no . 1_655
C35 H84A 3.3788 no . 1_655
C36 H84A 3.1899 no . 1_655
C37 H58 3.3819 no . 1_565
C37 H71 3.1631 no . 2_666
C38 H58 2.8701 no . 1_565
C38 H71 2.9115 no . 2_666
C39 H57 3.0561 no . 1_565
C39 H58 3.0669 no . 1_565
C39 H71 3.3184 no . 2_666
C39 H72 3.1234 no . 2_666
C40 H57 2.9526 no . 1_565
C40 H72 3.2972 no . 2_666
C41 H57 3.5734 no . 1_565
C41 H65 3.4360 no . 2_666
C41 H66 3.5175 no . 2_666
C42 H57 3.3560 no . 1_565
C42 H58 3.5088 no . 1_565
C42 H63 3.4489 no . 1_565
C42 H72 3.2920 no . 2_666
C44 H27 3.1913 no . 2_665
C44 H50 3.4831 no . 2_655
C44 H51 3.3730 no . 2_655
C45 H26 2.9023 no . 2_665
C45 H27 3.3895 no . 2_665
C45 H50 3.2275 no . 2_655
C45 H51 2.9337 no . 2_655
C46 H24 3.5098 no . .
C46 H26 3.3306 no . 2_665
C46 H51 3.1502 no . 2_655
C47 H14 3.4683 no . .
C47 H15 3.5270 no . .
C48 H14 3.4759 no . .
C48 H15 2.9738 no . .
C49 H28 3.3318 no . 1_445
C50 H28 3.4263 no . 1_445
C50 H45 3.4898 no . 2_655
C50 H60 3.4955 no . 2_655
C51 H28 3.2559 no . 1_445
C51 H34 3.0295 no . 2_655
C51 H35 3.0638 no . 2_655
C51 H60 2.9802 no . 2_655
C52 H16 3.5473 no . 2_655
C52 H28 2.9421 no . 1_445
C52 H34 3.3128 no . 2_655
C52 H35 3.1070 no . 2_655
C52 H59 2.9624 no . 2_655
C52 H60 3.1884 no . 2_655
C52 H79 3.5831 no . 2_555
C53 H27 3.4961 no . 2_665
C53 H28 2.7928 no . 1_445
C53 H53 3.0464 no . 2_555
C53 H54 3.2788 no . 2_555
C53 H59 2.9281 no . 2_655
C54 H27 3.1739 no . 2_665
C54 H28 2.9767 no . 1_445
C54 H53 2.9862 no . 2_555
C55 H15 3.4928 no . .
C56 H21 3.3533 no . 1_545
C57 H20 3.2113 no . 1_545
C57 H21 2.9537 no . 1_545
C57 H42B 2.9393 no . 1_545
C58 H20 3.2169 no . 1_545
C58 H42B 3.2644 no . 1_545
C59 H16 3.2776 no . .
C59 H44 3.3770 no . 2_655
C60 H15 3.2381 no . .
C60 H16 3.5626 no . .
C60 H44 3.4265 no . 2_655
C62 H15 3.3360 no . .
C62 H42B 3.3568 no . 1_545
C63 H14 3.5963 no . .
C63 H15 3.3067 no . .
C63 H42B 3.4023 no . 1_545
C63 H75 3.3463 no . 2_656
C64 H2 3.2064 no . .
C64 H8 3.4547 no . .
C64 H75 3.3438 no . 2_656
C64 H76 3.4342 no . 2_656
C65 H2 3.4540 no . .
C65 H3 3.5540 no . .
C65 H40 3.5210 no . 2_666
C65 H41 3.2321 no . 2_666
C66 H11 3.3968 no . 2_666
C66 H12 3.4530 no . 2_666
C66 H40 3.4801 no . 2_666
C66 H41 3.5893 no . 2_666
C67 H11 3.3898 no . 2_666
C68 H11 2.8316 no . 2_666
C68 H17 3.3263 no . 1_455
C68 H42C 3.4519 no . 1_445
C69 H11 2.8073 no . 2_666
C69 H42C 3.0111 no . 1_445
C69 H63 3.5160 no . 1_455
C70 H11 3.3467 no . 2_666
C70 H42A 3.3971 no . 1_445
C70 H42C 3.0579 no . 1_445
C71 H42C 3.5071 no . 1_445
C72 H42A 3.5860 no . 2_666
C74 H42A 3.0134 no . 2_666
C75 H40 3.1356 no . 1_545
C75 H42A 3.0082 no . 2_666
C75 H70 3.5419 no . 2_556
C76 H70 3.1255 no . 2_556
C77 H37 3.4445 no . 1_445
C78 H38 3.5110 no . 1_445
C79 H17 2.7630 no . 1_455
C79 H52 3.5465 no . 2_555
C80 H17 3.0935 no . 1_455
C80 H27 3.5234 no . 2_665
C81 H17 3.3251 no . 1_455
C82 H4 3.5868 no . .
C82 H17 3.2116 no . 1_455
C82 H18 3.4629 no . 1_455
C83 H17 2.9128 no . 1_455
C84 H32 3.3471 no . 2_665
C84 H33 2.9784 no . 2_665
H2 C3 3.3078 no . 2_666
H2 C64 3.2064 no . .
H2 C65 3.4540 no . .
H2 H2 3.5460 no . 2_666
H2 H3 2.6988 no . 2_666
H2 H64 2.9889 no . .
H2 H65 3.3985 no . .
H2 H65 3.4179 no . 2_666
H3 C2 3.3121 no . 2_666
H3 C7 3.5067 no . 2_666
H3 C8 3.2928 no . 2_666
H3 C9 3.0790 no . 2_666
H3 C10 3.0383 no . 2_666
H3 C11 3.2355 no . 2_666
H3 C12 3.4766 no . 2_666
H3 C65 3.5540 no . .
H3 H2 2.6988 no . 2_666
H3 H3 3.5770 no . 2_666
H3 H9 3.5003 no . 2_666
H3 H10 3.4254 no . 2_666
H3 H64 3.4749 no . 2_666
H3 H65 3.2355 no . .
H3 H65 3.5881 no . 2_666
H4 I1 3.1462 no . 1_455
H4 C9 2.8076 no . 2_666
H4 C10 2.8916 no . 2_666
H4 C82 3.5868 no . .
H4 H9 2.5925 no . 2_666
H4 H10 2.7319 no . 2_666
H4 H64 3.4137 no . 2_666
H4 H76 3.4936 no . 1_565
H4 H82 2.6601 no . .
H5 H76 3.3586 no . 1_565
H5 H82 3.1279 no . .
H5 H84C 3.1125 no . .
H8 C64 3.4547 no . .
H8 H63 3.3673 no . .
H8 H64 2.8126 no . .
H8 H69 2.8225 no . 1_655
H9 I1 3.2812 no . 2_766
H9 C4 3.4000 no . 2_666
H9 C11 3.3602 no . 2_766
H9 C12 3.5196 no . 2_766
H9 H3 3.5003 no . 2_666
H9 H4 2.5925 no . 2_666
H9 H11 3.5455 no . 2_766
H9 H64 3.2353 no . .
H9 H69 3.5754 no . 1_655
H9 H70 3.2426 no . 1_655
H10 I1 3.2943 no . 2_766
H10 C4 3.4683 no . 2_666
H10 C7 3.5476 no . 2_766
H10 C8 3.4093 no . 2_766
H10 C18 3.3788 no . 2_766
H10 H3 3.4254 no . 2_666
H10 H4 2.7319 no . 2_666
H10 H18 2.6515 no . 2_766
H10 H82 3.1557 no . 2_666
H10 H83 3.5542 no . 2_666
H11 C66 3.3968 no . 2_666
H11 C67 3.3898 no . 2_666
H11 C68 2.8316 no . 2_666
H11 C69 2.8073 no . 2_666
H11 C70 3.3467 no . 2_666
H11 H9 3.5455 no . 2_766
H11 H66 2.6565 no . 2_666
H11 H68 3.0456 no . 2_666
H11 H69 3.0072 no . 2_666
H11 H83 3.2663 no . 2_666
H12 C66 3.4530 no . 2_666
H12 H65 3.1500 no . 2_666
H12 H66 2.6909 no . 2_666
H14 C47 3.4683 no . .
H14 C48 3.4759 no . .
H14 C63 3.5963 no . .
H14 H47 2.9106 no . .
H14 H48 2.9341 no . .
H14 H63 3.5776 no . .
H15 C47 3.5270 no . .
H15 C48 2.9738 no . .
H15 C55 3.4928 no . .
H15 C60 3.2381 no . .
H15 C62 3.3360 no . .
H15 C63 3.3067 no . .
H15 H47 3.5739 no . .
H15 H48 2.6119 no . .
H15 H60 3.2193 no . .
H15 H62 2.9984 no . .
H15 H63 2.9721 no . .
H16 I2 3.4570 no . 1_655
H16 C52 3.5473 no . 2_655
H16 C59 3.2776 no . .
H16 C60 3.5626 no . .
H16 H52 2.7855 no . 2_655
H16 H59 3.0679 no . .
H16 H60 3.5566 no . .
H16 H68 3.3909 no . 1_655
H16 H69 3.4235 no . 1_655
H17 N2 2.7252 no . 1_655
H17 C68 3.3263 no . 1_655
H17 C79 2.7630 no . 1_655
H17 C80 3.0935 no . 1_655
H17 C81 3.3251 no . 1_655
H17 C82 3.2116 no . 1_655
H17 C83 2.9128 no . 1_655
H17 H68 2.5220 no . 1_655
H17 H69 3.2138 no . 1_655
H17 H79 3.1646 no . 1_655
H17 H83 3.3984 no . 1_655
H18 C10 3.5340 no . 2_766
H18 C82 3.4629 no . 1_655
H18 H10 2.6515 no . 2_766
H18 H82 3.5452 no . 1_655
H20 C57 3.2113 no . 1_565
H20 C58 3.2169 no . 1_565
H20 H57 2.8302 no . 1_565
H20 H58 2.8449 no . 1_565
H21 C56 3.3533 no . 1_565
H21 C57 2.9537 no . 1_565
H21 H45 3.3467 no . 2_665
H21 H50 3.4789 no . 1_565
H21 H56 3.3963 no . 1_565
H21 H57 2.6918 no . 1_565
H22 C33 3.1036 no . 2_665
H22 C34 3.2902 no . 2_665
H22 H29 3.3313 no . 1_455
H22 H33 2.8811 no . 2_665
H22 H34 3.2116 no . 2_665
H22 H84B 3.3012 no . .
H22 H84C 3.2302 no . .
H23 C24 3.3185 no . 2_665
H23 C32 3.4046 no . 2_665
H23 C33 3.4463 no . 2_665
H23 H23 3.4711 no . 2_665
H23 H24 2.7723 no . 2_665
H23 H32 3.4668 no . 2_665
H23 H33 3.5460 no . 2_665
H23 H46 3.2119 no . .
H23 H46 3.3058 no . 2_665
H23 H84B 2.8325 no . .
H23 H84C 3.5989 no . .
H24 C23 3.3903 no . 2_665
H24 C46 3.5098 no . .
H24 H23 2.7723 no . 2_665
H24 H46 2.7331 no . .
H24 H47 3.2474 no . .
H26 C45 2.9023 no . 2_665
H26 C46 3.3306 no . 2_665
H26 H45 2.5804 no . 2_665
H26 H46 3.3330 no . 2_665
H27 C44 3.1913 no . 2_665
H27 C45 3.3895 no . 2_665
H27 C53 3.4961 no . 2_665
H27 C54 3.1739 no . 2_665
H27 C80 3.5234 no . 2_665
H27 H44 3.1211 no . 2_665
H27 H45 3.4467 no . 2_665
H27 H53 3.2577 no . 2_665
H27 H54 2.6610 no . 2_665
H27 H59 3.5835 no . 1_565
H27 H79 3.2147 no . 2_665
H27 H80 2.9721 no . 2_665
H28 I2 3.4822 no . 1_665
H28 C49 3.3318 no . 1_665
H28 C50 3.4263 no . 1_665
H28 C51 3.2559 no . 1_665
H28 C52 2.9421 no . 1_665
H28 C53 2.7928 no . 1_665
H28 C54 2.9767 no . 1_665
H28 H34 3.0654 no . 2_765
H28 H52 3.3829 no . 1_665
H28 H53 3.1641 no . 1_665
H28 H53 3.1088 no . 2_665
H28 H54 3.4115 no . 1_665
H28 H54 3.5659 no . 2_665
H29 H22 3.3313 no . 1_655
H29 H34 2.9036 no . 2_765
H29 H77 3.4041 no . 1_665
H29 H78 3.3849 no . 1_665
H30 H33 3.2094 no . 2_765
H30 H77 3.3570 no . 1_665
H30 H84A 3.4290 no . 1_655
H30 H84C 3.4425 no . 1_655
H32 C33 3.2089 no . 2_765
H32 C84 3.3471 no . 2_665
H32 H23 3.4668 no . 2_665
H32 H33 2.8341 no . 2_765
H32 H80 3.5338 no . 2_665
H32 H84A 3.2951 no . 2_665
H32 H84B 2.5653 no . 2_665
H33 C29 3.4962 no . 2_765
H33 C30 3.2530 no . 2_765
H33 C32 3.1046 no . 2_765
H33 C33 3.4616 no . 2_765
H33 C84 2.9784 no . 2_665
H33 H22 2.8811 no . 2_665
H33 H23 3.5460 no . 2_665
H33 H30 3.2094 no . 2_765
H33 H32 2.8341 no . 2_765
H33 H33 3.4563 no . 2_765
H33 H84A 2.7190 no . 2_665
H33 H84B 2.5712 no . 2_665
H33 H84C 3.1778 no . 2_665
H34 C28 2.9630 no . 2_765
H34 C29 2.8733 no . 2_765
H34 C30 3.5520 no . 2_765
H34 C51 3.0295 no . 2_655
H34 C52 3.3128 no . 2_655
H34 H22 3.2116 no . 2_665
H34 H28 3.0654 no . 2_765
H34 H29 2.9036 no . 2_765
H34 H51 2.7303 no . 2_655
H34 H52 3.2434 no . 2_655
H34 H80 3.0755 no . 1_655
H35 C51 3.0638 no . 2_655
H35 C52 3.1070 no . 2_655
H35 H51 2.4617 no . 2_655
H35 H52 2.5504 no . 2_655
H35 H80 3.3915 no . 1_655
H36 H47 3.3791 no . .
H37 C77 3.4445 no . 1_665
H37 H71 3.4224 no . 2_666
H37 H77 2.8391 no . 1_665
H37 H78 3.3265 no . 1_665
H38 I2 3.3168 no . 1_665
H38 C78 3.5110 no . 1_665
H38 H58 2.9652 no . 1_565
H38 H71 3.0395 no . 2_666
H38 H78 3.0151 no . 1_665
H40 C65 3.5210 no . 2_666
H40 C66 3.4801 no . 2_666
H40 C75 3.1356 no . 1_565
H40 H57 3.0008 no . 1_565
H40 H65 3.5953 no . 2_666
H40 H66 3.4948 no . 2_666
H40 H72 3.4021 no . 2_666
H40 H74 3.1834 no . 2_666
H40 H75 2.7187 no . 1_565
H41 C65 3.2321 no . 2_666
H41 C66 3.5893 no . 2_666
H41 H65 2.6896 no . 2_666
H41 H66 3.3375 no . 2_666
H42A C70 3.3971 no . 1_665
H42A C72 3.5860 no . 2_666
H42A C74 3.0134 no . 2_666
H42A C75 3.0082 no . 2_666
H42A H63 3.5236 no . 1_565
H42A H70 3.3039 no . 1_665
H42A H72 2.6693 no . 2_666
H42A H74 2.8994 no . 2_666
H42A H75 2.8942 no . 2_666
H42B C57 2.9393 no . 1_565
H42B C58 3.2644 no . 1_565
H42B C62 3.3568 no . 1_565
H42B C63 3.4023 no . 1_565
H42B H57 2.7462 no . 1_565
H42B H58 3.3042 no . 1_565
H42B H62 2.9213 no . 1_565
H42B H63 3.0084 no . 1_565
H42B H75 3.5821 no . 2_666
H42C C68 3.4519 no . 1_665
H42C C69 3.0111 no . 1_665
H42C C70 3.0579 no . 1_665
H42C C71 3.5071 no . 1_665
H42C H58 3.5031 no . 1_565
H42C H63 3.2652 no . 1_565
H42C H69 3.2355 no . 1_665
H42C H70 3.3192 no . 1_665
H44 C59 3.3770 no . 2_655
H44 C60 3.4265 no . 2_655
H44 H27 3.1211 no . 2_665
H44 H50 3.2635 no . 2_655
H44 H59 3.2210 no . 2_655
H44 H60 3.3108 no . 2_655
H45 C20 3.3806 no . 2_665
H45 C21 3.1779 no . 2_665
H45 C22 3.5067 no . 2_665
H45 C26 3.3782 no . 2_665
H45 C50 3.4898 no . 2_655
H45 H21 3.3467 no . 2_665
H45 H26 2.5804 no . 2_665
H45 H27 3.4467 no . 2_665
H45 H50 2.7984 no . 2_655
H45 H51 3.0573 no . 2_655
H46 C22 3.4254 no . 2_665
H46 C23 3.1754 no . 2_665
H46 C24 3.4655 no . .
H46 C24 3.5134 no . 2_665
H46 H23 3.2119 no . .
H46 H23 3.3058 no . 2_665
H46 H24 2.7331 no . .
H46 H26 3.3330 no . 2_665
H46 H51 3.4074 no . 2_655
H47 C14 3.2746 no . .
H47 H14 2.9106 no . .
H47 H15 3.5739 no . .
H47 H24 3.2474 no . .
H47 H36 3.3791 no . .
H48 C14 3.4066 no . .
H48 C15 3.2549 no . .
H48 H14 2.9341 no . .
H48 H15 2.6119 no . .
H50 C44 3.4831 no . 2_655
H50 C45 3.2275 no . 2_655
H50 H21 3.4789 no . 1_545
H50 H44 3.2635 no . 2_655
H50 H45 2.7984 no . 2_655
H51 C34 3.1234 no . 2_655
H51 C35 2.9904 no . 2_655
H51 C44 3.3730 no . 2_655
H51 C45 2.9337 no . 2_655
H51 C46 3.1502 no . 2_655
H51 H34 2.7303 no . 2_655
H51 H35 2.4617 no . 2_655
H51 H45 3.0573 no . 2_655
H51 H46 3.4074 no . 2_655
H51 H60 3.0423 no . 2_655
H52 C16 3.2473 no . 2_655
H52 C35 3.3437 no . 2_655
H52 C79 3.5465 no . 2_555
H52 H16 2.7855 no . 2_655
H52 H28 3.3829 no . 1_445
H52 H34 3.2434 no . 2_655
H52 H35 2.5504 no . 2_655
H52 H59 3.0239 no . 2_655
H52 H60 3.3715 no . 2_655
H52 H79 2.9801 no . 2_555
H52 H80 3.5165 no . 2_555
H53 I2 3.1668 no . 2_555
H53 C53 3.0464 no . 2_555
H53 C54 2.9862 no . 2_555
H53 H27 3.2577 no . 2_665
H53 H28 3.1641 no . 1_445
H53 H28 3.1088 no . 2_665
H53 H53 2.6773 no . 2_555
H53 H54 2.5345 no . 2_555
H53 H59 2.9665 no . 2_655
H53 H79 3.1465 no . 2_555
H54 C27 3.5250 no . 2_665
H54 C53 3.2788 no . 2_555
H54 H27 2.6610 no . 2_665
H54 H28 3.4115 no . 1_445
H54 H28 3.5659 no . 2_665
H54 H53 2.5345 no . 2_555
H56 H21 3.3963 no . 1_545
H57 C20 3.4330 no . 1_545
H57 C21 3.3629 no . 1_545
H57 C39 3.0561 no . 1_545
H57 C40 2.9526 no . 1_545
H57 C41 3.5734 no . 1_545
H57 C42 3.3560 no . 1_545
H57 H20 2.8302 no . 1_545
H57 H21 2.6918 no . 1_545
H57 H40 3.0008 no . 1_545
H57 H42B 2.7462 no . 1_545
H58 C37 3.3819 no . 1_545
H58 C38 2.8701 no . 1_545
H58 C39 3.0669 no . 1_545
H58 C42 3.5088 no . 1_545
H58 H20 2.8449 no . 1_545
H58 H38 2.9652 no . 1_545
H58 H42B 3.3042 no . 1_545
H58 H42C 3.5031 no . 1_545
H59 I2 3.3096 no . 1_655
H59 C52 2.9624 no . 2_655
H59 C53 2.9281 no . 2_655
H59 H16 3.0679 no . .
H59 H27 3.5835 no . 1_545
H59 H44 3.2210 no . 2_655
H59 H52 3.0239 no . 2_655
H59 H53 2.9665 no . 2_655
H60 C50 3.4955 no . 2_655
H60 C51 2.9802 no . 2_655
H60 C52 3.1884 no . 2_655
H60 H15 3.2193 no . .
H60 H16 3.5566 no . .
H60 H44 3.3108 no . 2_655
H60 H51 3.0423 no . 2_655
H60 H52 3.3715 no . 2_655
H62 H15 2.9984 no . .
H62 H42B 2.9213 no . 1_545
H63 C14 3.4143 no . .
H63 C15 3.0517 no . .
H63 C16 3.5681 no . .
H63 C42 3.4489 no . 1_545
H63 C69 3.5160 no . 1_655
H63 H8 3.3673 no . .
H63 H14 3.5776 no . .
H63 H15 2.9721 no . .
H63 H42A 3.5236 no . 1_545
H63 H42B 3.0084 no . 1_545
H63 H42C 3.2652 no . 1_545
H63 H69 2.8783 no . 1_655
H63 H70 3.3926 no . 1_655
H63 H75 3.5820 no . 2_656
H64 C3 3.4983 no . 2_666
H64 C4 3.4664 no . 2_666
H64 C8 3.2743 no . .
H64 C9 3.4847 no . .
H64 H2 2.9889 no . .
H64 H3 3.4749 no . 2_666
H64 H4 3.4137 no . 2_666
H64 H8 2.8126 no . .
H64 H9 3.2353 no . .
H64 H70 3.5670 no . 1_655
H64 H75 3.5735 no . 2_656
H64 H76 3.0476 no . 2_656
H65 C1 3.3222 no . 2_666
H65 C2 3.1003 no . 2_666
H65 C3 3.2156 no . 2_666
H65 C4 3.5435 no . 2_666
H65 C12 3.3856 no . 2_666
H65 C41 3.4360 no . 2_666
H65 H2 3.3985 no . .
H65 H2 3.4179 no . 2_666
H65 H3 3.2355 no . .
H65 H3 3.5881 no . 2_666
H65 H12 3.1500 no . 2_666
H65 H40 3.5953 no . 2_666
H65 H41 2.6896 no . 2_666
H66 C11 3.1015 no . 2_666
H66 C12 3.1100 no . 2_666
H66 C41 3.5175 no . 2_666
H66 H11 2.6565 no . 2_666
H66 H12 2.6909 no . 2_666
H66 H40 3.4948 no . 2_666
H66 H41 3.3375 no . 2_666
H68 C16 3.5243 no . 1_455
H68 C17 3.0639 no . 1_455
H68 H11 3.0456 no . 2_666
H68 H16 3.3909 no . 1_455
H68 H17 2.5220 no . 1_455
H69 C8 3.5757 no . 1_455
H69 C16 3.1786 no . 1_455
H69 C17 3.0448 no . 1_455
H69 C18 3.4687 no . 1_455
H69 H8 2.8225 no . 1_455
H69 H9 3.5754 no . 1_455
H69 H11 3.0072 no . 2_666
H69 H16 3.4235 no . 1_455
H69 H17 3.2138 no . 1_455
H69 H42C 3.2355 no . 1_445
H69 H63 2.8783 no . 1_455
H70 C75 3.5419 no . 2_556
H70 C76 3.1255 no . 2_556
H70 H9 3.2426 no . 1_455
H70 H42A 3.3039 no . 1_445
H70 H42C 3.3192 no . 1_445
H70 H63 3.3926 no . 1_455
H70 H64 3.5670 no . 1_455
H70 H76 3.0237 no . 2_556
H71 C37 3.1631 no . 2_666
H71 C38 2.9115 no . 2_666
H71 C39 3.3184 no . 2_666
H71 H37 3.4224 no . 2_666
H71 H38 3.0395 no . 2_666
H71 H72 3.4426 no . 2_556
H72 C39 3.1234 no . 2_666
H72 C40 3.2972 no . 2_666
H72 C42 3.2920 no . 2_666
H72 H40 3.4021 no . 2_666
H72 H42A 2.6693 no . 2_666
H72 H71 3.4426 no . 2_556
H74 H40 3.1834 no . 2_666
H74 H42A 2.8994 no . 2_666
H74 H75 2.8840 no . 2_656
H75 C63 3.3463 no . 2_656
H75 C64 3.3438 no . 2_656
H75 H40 2.7187 no . 1_545
H75 H42A 2.8942 no . 2_666
H75 H42B 3.5821 no . 2_666
H75 H63 3.5820 no . 2_656
H75 H64 3.5735 no . 2_656
H75 H74 2.8840 no . 2_656
H76 C64 3.4342 no . 2_656
H76 H4 3.4936 no . 1_545
H76 H5 3.3586 no . 1_545
H76 H64 3.0476 no . 2_656
H76 H70 3.0237 no . 2_556
H77 I1 3.2373 no . 1_445
H77 H29 3.4041 no . 1_445
H77 H30 3.3570 no . 1_445
H77 H37 2.8391 no . 1_445
H78 H29 3.3849 no . 1_445
H78 H37 3.3265 no . 1_445
H78 H38 3.0151 no . 1_445
H79 C52 3.5831 no . 2_555
H79 H17 3.1646 no . 1_455
H79 H27 3.2147 no . 2_665
H79 H52 2.9801 no . 2_555
H79 H53 3.1465 no . 2_555
H80 C27 3.1210 no . 2_665
H80 C28 3.5749 no . 2_665
H80 C34 3.1831 no . 1_455
H80 C35 3.3613 no . 1_455
H80 H27 2.9721 no . 2_665
H80 H32 3.5338 no . 2_665
H80 H34 3.0755 no . 1_455
H80 H35 3.3915 no . 1_455
H80 H52 3.5165 no . 2_555
H82 C3 3.4384 no . .
H82 C4 2.7533 no . .
H82 C5 3.0405 no . .
H82 H4 2.6601 no . .
H82 H5 3.1279 no . .
H82 H10 3.1557 no . 2_666
H82 H18 3.5452 no . 1_455
H83 H10 3.5542 no . 2_666
H83 H11 3.2663 no . 2_666
H83 H17 3.3984 no . 1_455
H84A C31 3.1062 no . 1_455
H84A C32 3.2092 no . 1_455
H84A C33 3.3861 no . 1_455
H84A C33 3.5051 no . 2_665
H84A C34 3.4636 no . 1_455
H84A C35 3.3788 no . 1_455
H84A C36 3.1899 no . 1_455
H84A H30 3.4290 no . 1_455
H84A H32 3.2951 no . 2_665
H84A H33 2.7190 no . 2_665
H84B C23 3.4196 no . .
H84B C32 3.0709 no . 2_665
H84B C33 3.0684 no . 2_665
H84B H22 3.3012 no . .
H84B H23 2.8325 no . .
H84B H32 2.5653 no . 2_665
H84B H33 2.5712 no . 2_665
H84C I1 3.2792 no . 1_455
H84C H5 3.1125 no . .
H84C H22 3.2302 no . .
H84C H23 3.5989 no . .
H84C H30 3.4425 no . 1_455
H84C H33 3.1778 no . 2_665

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 986417'
