#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002630
loop_
_publ_author_name
'Ruiz, Javier'
'Gonzalo, Marta P.'
'Vivanco, Marilín'
'Quesada, Roberto'
'Mosquera, Marta E. G.'
_publ_section_title
;
 Synthesis and reactivity of diphosphine metal complexes bearing
 peripheral ketenimine functionalities
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9280
_journal_paper_doi               10.1039/b903375k
_journal_year                    2009
_chemical_formula_moiety         'C90 H89 Cu2 N3 O2 P6, 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C92 H93 B2 Cl4 Cu2 F8 N3 O2 P6'
_chemical_formula_weight         1901.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.212(3)
_cell_length_b                   40.569(8)
_cell_length_c                   17.545(4)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.361
_cell_measurement_theta_min      3.124
_cell_volume                     9752(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            133579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.905
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         17103
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.470
_refine_ls_R_factor_all          0.2364
_refine_ls_R_factor_gt           0.1684
_refine_ls_shift/su_max          0.299
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4302
_refine_ls_wR_factor_ref         0.4585
_reflns_number_gt                9893
_reflns_number_total             17103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903375k.txt
_cod_data_source_block           13I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9752(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.2187(2) 0.37779(9) 0.33844(17) 0.0265(7) Uani 0.70 1 d P A 1
Cu2 Cu 1.0498(2) 0.39219(10) 0.21668(18) 0.0318(7) Uani 0.70 1 d P A 1
Cu1' Cu 1.1860(7) 0.3805(3) 0.3203(8) 0.102(5) Uani 0.30 1 d P A 2
Cu2' Cu 1.0185(8) 0.3932(3) 0.1926(9) 0.123(6) Uani 0.30 1 d P A 2
P1 P 0.9286(2) 0.36310(8) 0.2531(2) 0.0516(9) Uani 1 1 d . . .
P2 P 1.1174(2) 0.33884(7) 0.36842(18) 0.0420(8) Uani 1 1 d . . .
P3 P 1.1082(2) 0.37890(8) 0.1126(2) 0.0553(9) Uani 1 1 d . . .
P4 P 1.3009(2) 0.38557(8) 0.2457(2) 0.0507(9) Uani 1 1 d . . .
P5 P 1.4071(3) 0.35493(8) 0.5071(2) 0.0598(10) Uani 1 1 d . A .
P6 P 1.0406(2) 0.44548(8) 0.2575(3) 0.0647(11) Uani 1 1 d . . .
N1 N 1.1765(8) 0.4654(2) 0.4759(8) 0.070(3) Uani 1 1 d . . .
N2 N 0.8942(7) 0.3155(2) 0.4305(6) 0.054(3) Uani 1 1 d . A .
N4 N 1.3258(9) 0.3663(4) 0.0396(8) 0.103(5) Uani 1 1 d . A .
O1 O 1.2057(6) 0.42222(19) 0.4005(6) 0.065(3) Uani 1 1 d . . .
O5 O 1.3453(5) 0.3629(2) 0.4328(6) 0.065(3) Uani 1 1 d . . .
C1 C 0.9857(7) 0.3435(3) 0.3430(7) 0.045(3) Uani 1 1 d . A .
C2 C 0.9371(8) 0.3291(3) 0.3927(8) 0.051(3) Uani 1 1 d . . .
C3 C 1.2397(9) 0.3800(3) 0.1558(12) 0.090(6) Uani 1 1 d . A .
C4 C 1.2868(10) 0.3712(4) 0.0921(10) 0.084(5) Uani 1 1 d . . .
C5 C 1.0519(10) 0.4491(3) 0.3608(10) 0.074(4) Uani 1 1 d . A .
H5A H 1.0284 0.4712 0.3709 0.089 Uiso 1 1 calc R . .
H5B H 1.0079 0.4327 0.3752 0.089 Uiso 1 1 calc R . .
C6 C 1.1527(10) 0.4444(3) 0.4151(10) 0.068(4) Uani 1 1 d . A .
C11 C 1.1489(8) 0.3345(3) 0.4750(8) 0.050(3) Uani 1 1 d . A .
C12 C 1.1910(9) 0.3066(3) 0.5169(8) 0.053(3) Uani 1 1 d . . .
H12 H 1.2004 0.2875 0.4887 0.063 Uiso 1 1 calc R A .
C13 C 1.2194(10) 0.3062(4) 0.5986(8) 0.064(4) Uani 1 1 d . A .
H13 H 1.2497 0.2872 0.6262 0.076 Uiso 1 1 calc R . .
C14 C 1.2038(12) 0.3328(4) 0.6385(9) 0.076(4) Uani 1 1 d . . .
H14 H 1.2247 0.3328 0.6946 0.091 Uiso 1 1 calc R A .
C15 C 1.1573(11) 0.3605(3) 0.5985(10) 0.077(5) Uani 1 1 d . A .
H15 H 1.1433 0.3787 0.6278 0.092 Uiso 1 1 calc R . .
C16 C 1.1317(9) 0.3617(3) 0.5184(8) 0.056(3) Uani 1 1 d . . .
H16 H 1.1022 0.3810 0.4918 0.067 Uiso 1 1 calc R A .
C20 C 0.8613(10) 0.3188(3) 0.5054(9) 0.067(4) Uani 1 1 d . . .
C21 C 0.8275(9) 0.3861(3) 0.2724(9) 0.057(4) Uani 1 1 d . A .
C22 C 0.8346(10) 0.3991(3) 0.3469(9) 0.063(4) Uani 1 1 d . . .
H22 H 0.8902 0.3939 0.3890 0.076 Uiso 1 1 calc R A .
C23 C 0.7622(10) 0.4194(3) 0.3613(10) 0.068(4) Uani 1 1 d . A .
H23 H 0.7687 0.4282 0.4126 0.081 Uiso 1 1 calc R . .
C24 C 0.6837(11) 0.4263(3) 0.3024(11) 0.066(4) Uani 1 1 d . . .
H24 H 0.6353 0.4406 0.3123 0.079 Uiso 1 1 calc R A .
C25 C 0.6708(9) 0.4134(4) 0.2273(10) 0.071(4) Uani 1 1 d . A .
H25 H 0.6126 0.4175 0.1869 0.086 Uiso 1 1 calc R . .
C26 C 0.7476(9) 0.3933(3) 0.2119(8) 0.059(3) Uani 1 1 d . . .
H26 H 0.7426 0.3852 0.1602 0.071 Uiso 1 1 calc R A .
C27 C 0.7535(11) 0.3090(5) 0.4833(10) 0.098(6) Uani 1 1 d . A .
H27A H 0.7161 0.3243 0.4433 0.146 Uiso 1 1 calc R . .
H27B H 0.7289 0.3099 0.5304 0.146 Uiso 1 1 calc R . .
H27C H 0.7465 0.2865 0.4619 0.146 Uiso 1 1 calc R . .
C28 C 0.8651(15) 0.3543(4) 0.5288(12) 0.119(8) Uani 1 1 d . A .
H28A H 0.8237 0.3672 0.4855 0.179 Uiso 1 1 calc R . .
H28B H 0.9325 0.3622 0.5400 0.179 Uiso 1 1 calc R . .
H28C H 0.8416 0.3567 0.5762 0.179 Uiso 1 1 calc R . .
C29 C 0.9243(12) 0.2961(4) 0.5657(8) 0.081(5) Uani 1 1 d . A .
H29A H 0.9176 0.2735 0.5451 0.122 Uiso 1 1 calc R . .
H29B H 0.9037 0.2970 0.6147 0.122 Uiso 1 1 calc R . .
H29C H 0.9926 0.3030 0.5764 0.122 Uiso 1 1 calc R . .
C31 C 1.1330(9) 0.2977(3) 0.3328(7) 0.048(3) Uani 1 1 d . A .
C32 C 1.0618(10) 0.2753(3) 0.3038(7) 0.058(3) Uani 1 1 d . . .
H32 H 0.9956 0.2814 0.2973 0.069 Uiso 1 1 calc R A .
C33 C 1.0836(11) 0.2432(3) 0.2830(8) 0.063(4) Uani 1 1 d . A .
H33 H 1.0324 0.2277 0.2645 0.076 Uiso 1 1 calc R . .
C34 C 1.1789(12) 0.2341(3) 0.2893(8) 0.071(4) Uani 1 1 d . . .
H34 H 1.1934 0.2129 0.2728 0.085 Uiso 1 1 calc R A .
C35 C 1.2522(11) 0.2561(3) 0.3197(8) 0.065(4) Uani 1 1 d . A .
H35 H 1.3178 0.2493 0.3261 0.078 Uiso 1 1 calc R . .
C36 C 1.2347(9) 0.2882(3) 0.3417(7) 0.054(3) Uani 1 1 d . . .
H36 H 1.2867 0.3032 0.3617 0.065 Uiso 1 1 calc R A .
C41 C 0.8631(8) 0.3330(4) 0.1837(7) 0.060(3) Uani 1 1 d . A .
C42 C 0.8630(13) 0.3340(6) 0.1055(12) 0.109(7) Uani 1 1 d . . .
H42 H 0.9030 0.3506 0.0921 0.131 Uiso 1 1 calc R A .
C43 C 0.8146(13) 0.3150(6) 0.0449(14) 0.119(7) Uani 1 1 d . A .
H43 H 0.8125 0.3191 -0.0089 0.143 Uiso 1 1 calc R . .
C44 C 0.7682(14) 0.2886(5) 0.0700(14) 0.115(7) Uani 1 1 d . . .
H44 H 0.7387 0.2718 0.0339 0.137 Uiso 1 1 calc R A .
C45 C 0.7653(13) 0.2872(6) 0.1495(13) 0.108(7) Uani 1 1 d . A .
H45 H 0.7246 0.2706 0.1621 0.129 Uiso 1 1 calc R . .
C46 C 0.8130(13) 0.3063(4) 0.2094(11) 0.092(5) Uani 1 1 d . . .
H46 H 0.8136 0.3027 0.2630 0.111 Uiso 1 1 calc R A .
C50 C 1.0820(8) 0.3389(3) 0.0635(7) 0.051(3) Uani 1 1 d . A .
C51 C 1.3661(16) 0.3417(8) -0.0014(12) 0.131(9) Uani 1 1 d . . .
C52 C 1.3348(15) 0.3109(7) 0.0112(15) 0.134(9) Uani 1 1 d . A .
H52A H 1.2636 0.3099 -0.0083 0.201 Uiso 1 1 calc R . .
H52B H 1.3544 0.3061 0.0679 0.201 Uiso 1 1 calc R . .
H52C H 1.3641 0.2947 -0.0170 0.201 Uiso 1 1 calc R . .
C53 C 1.339(2) 0.3526(9) -0.0826(16) 0.234(19) Uani 1 1 d . A .
H53A H 1.2672 0.3528 -0.1023 0.351 Uiso 1 1 calc R . .
H53B H 1.3660 0.3376 -0.1148 0.351 Uiso 1 1 calc R . .
H53C H 1.3637 0.3749 -0.0859 0.351 Uiso 1 1 calc R . .
C54 C 1.4767(14) 0.3432(5) 0.0355(16) 0.156(11) Uani 1 1 d . A .
H54A H 1.4900 0.3447 0.0931 0.234 Uiso 1 1 calc R . .
H54B H 1.5036 0.3627 0.0155 0.234 Uiso 1 1 calc R . .
H54C H 1.5073 0.3233 0.0214 0.234 Uiso 1 1 calc R . .
C55 C 1.0556(11) 0.3345(4) -0.0171(10) 0.075(4) Uani 1 1 d . . .
H55 H 1.0482 0.3536 -0.0495 0.090 Uiso 1 1 calc R A .
C56 C 1.0399(11) 0.3055(6) -0.0525(9) 0.100(7) Uani 1 1 d . A .
H56 H 1.0218 0.3040 -0.1086 0.120 Uiso 1 1 calc R . .
C57 C 1.0514(12) 0.2743(4) -0.0016(10) 0.082(5) Uani 1 1 d . . .
H57 H 1.0408 0.2529 -0.0239 0.099 Uiso 1 1 calc R A .
C58 C 1.0779(11) 0.2796(3) 0.0779(10) 0.075(4) Uani 1 1 d . A .
H58 H 1.0869 0.2611 0.1123 0.089 Uiso 1 1 calc R . .
C59 C 1.0921(10) 0.3110(3) 0.1103(8) 0.058(3) Uani 1 1 d . . .
H59 H 1.1093 0.3134 0.1661 0.069 Uiso 1 1 calc R A .
C61 C 0.9195(9) 0.4628(3) 0.2127(10) 0.070(4) Uani 1 1 d . A .
C62 C 0.8773(12) 0.4868(5) 0.2465(13) 0.112(7) Uani 1 1 d . . .
H62 H 0.9096 0.4962 0.2963 0.135 Uiso 1 1 calc R A .
C63 C 0.787(2) 0.4969(8) 0.206(2) 0.157(12) Uani 1 1 d . A .
H63 H 0.7530 0.5098 0.2349 0.189 Uiso 1 1 calc R . .
C64 C 0.7410(16) 0.4918(8) 0.135(2) 0.133(12) Uani 1 1 d . . .
H64 H 0.6855 0.5042 0.1084 0.159 Uiso 1 1 calc R A .
C65 C 0.7801(19) 0.4656(8) 0.1001(14) 0.168(14) Uani 1 1 d . A .
H65 H 0.7437 0.4565 0.0513 0.202 Uiso 1 1 calc R . .
C66 C 0.8730(13) 0.4531(5) 0.1376(10) 0.093(5) Uani 1 1 d . . .
H66 H 0.9036 0.4379 0.1107 0.112 Uiso 1 1 calc R A .
C71 C 1.0765(10) 0.4082(4) 0.0328(8) 0.073(4) Uani 1 1 d . A .
C72 C 1.1420(12) 0.4297(5) 0.0124(11) 0.103(6) Uani 1 1 d . . .
H72 H 1.2101 0.4270 0.0352 0.124 Uiso 1 1 calc R A .
C73 C 1.1081(16) 0.4549(5) -0.0409(13) 0.136(9) Uani 1 1 d . A .
H73 H 1.1537 0.4700 -0.0522 0.163 Uiso 1 1 calc R . .
C74 C 1.0136(16) 0.4587(6) -0.0769(13) 0.131(8) Uani 1 1 d . . .
H74 H 0.9920 0.4763 -0.1128 0.157 Uiso 1 1 calc R A .
C75 C 0.9478(16) 0.4366(7) -0.0611(17) 0.182(13) Uani 1 1 d . A .
H75 H 0.8818 0.4373 -0.0921 0.219 Uiso 1 1 calc R . .
C76 C 0.9748(14) 0.4137(5) -0.0019(12) 0.127(8) Uani 1 1 d . . .
H76 H 0.9270 0.4017 0.0157 0.153 Uiso 1 1 calc R A .
C80 C 1.2704(12) 0.4668(4) 0.5428(11) 0.085(5) Uani 1 1 d . . .
C81 C 1.3650(8) 0.4245(3) 0.2475(8) 0.052(3) Uani 1 1 d . A .
C82 C 1.3762(8) 0.4448(4) 0.3096(9) 0.066(4) Uani 1 1 d . . .
H82 H 1.3504 0.4379 0.3517 0.079 Uiso 1 1 calc R A .
C83 C 1.4217(9) 0.4747(3) 0.3166(10) 0.075(4) Uani 1 1 d . A .
H83 H 1.4241 0.4886 0.3606 0.090 Uiso 1 1 calc R . .
C84 C 1.4654(10) 0.4843(4) 0.2567(12) 0.078(5) Uani 1 1 d . . .
H84 H 1.5021 0.5041 0.2620 0.093 Uiso 1 1 calc R A .
C85 C 1.4549(12) 0.4651(4) 0.1907(13) 0.097(6) Uani 1 1 d . A .
H85 H 1.4760 0.4726 0.1467 0.116 Uiso 1 1 calc R . .
C86 C 1.4122(10) 0.4341(4) 0.1903(11) 0.091(5) Uani 1 1 d . . .
H86 H 1.4153 0.4189 0.1497 0.109 Uiso 1 1 calc R A .
C87 C 1.2566(13) 0.4936(5) 0.5909(14) 0.134(9) Uani 1 1 d . . .
H87A H 1.2428 0.5137 0.5588 0.201 Uiso 1 1 calc R . .
H87B H 1.3159 0.4968 0.6340 0.201 Uiso 1 1 calc R . .
H87C H 1.2016 0.4888 0.6130 0.201 Uiso 1 1 calc R . .
C88 C 1.2881(16) 0.4335(4) 0.5824(10) 0.110(6) Uani 1 1 d . . .
H88A H 1.2973 0.4170 0.5442 0.165 Uiso 1 1 calc R . .
H88B H 1.2317 0.4274 0.6016 0.165 Uiso 1 1 calc R . .
H88C H 1.3466 0.4345 0.6270 0.165 Uiso 1 1 calc R . .
C89 C 1.3506(14) 0.4760(6) 0.5008(13) 0.127(7) Uani 1 1 d . . .
H89A H 1.3583 0.4579 0.4660 0.190 Uiso 1 1 calc R . .
H89B H 1.4126 0.4798 0.5405 0.190 Uiso 1 1 calc R . .
H89C H 1.3312 0.4960 0.4694 0.190 Uiso 1 1 calc R . .
C91 C 1.3990(10) 0.3557(3) 0.2553(8) 0.058(3) Uani 1 1 d . A .
C92 C 1.4990(11) 0.3641(3) 0.2831(10) 0.077(5) Uani 1 1 d . . .
H92 H 1.5165 0.3862 0.2984 0.092 Uiso 1 1 calc R A .
C93 C 1.5716(10) 0.3409(3) 0.2885(10) 0.074(4) Uani 1 1 d . A .
H93 H 1.6377 0.3480 0.3043 0.088 Uiso 1 1 calc R . .
C94 C 1.5525(11) 0.3089(4) 0.2724(8) 0.071(4) Uani 1 1 d . . .
H94 H 1.6038 0.2932 0.2799 0.085 Uiso 1 1 calc R A .
C95 C 1.4508(13) 0.2988(3) 0.2432(9) 0.081(5) Uani 1 1 d . A .
H95 H 1.4338 0.2766 0.2283 0.097 Uiso 1 1 calc R . .
C96 C 1.3788(9) 0.3230(3) 0.2380(7) 0.059(3) Uani 1 1 d . . .
H96 H 1.3123 0.3164 0.2215 0.071 Uiso 1 1 calc R A .
C101 C 1.5103(12) 0.3808(3) 0.5335(9) 0.078(5) Uani 1 1 d D . .
C102 C 1.5247(11) 0.4039(4) 0.4863(12) 0.112(7) Uani 1 1 d D A .
H102 H 1.4776 0.4069 0.4371 0.134 Uiso 1 1 calc R . .
C103 C 1.6069(12) 0.4246(4) 0.5050(13) 0.096(6) Uani 1 1 d D . .
H103 H 1.6150 0.4403 0.4671 0.115 Uiso 1 1 calc R A .
C104 C 1.6720(19) 0.4229(6) 0.5727(15) 0.169(13) Uani 1 1 d D A .
H104 H 1.7207 0.4394 0.5888 0.203 Uiso 1 1 calc R . .
C105 C 1.6678(16) 0.3975(6) 0.6177(16) 0.156(10) Uani 1 1 d D . .
H105 H 1.7212 0.3932 0.6623 0.187 Uiso 1 1 calc R A .
C106 C 1.5870(14) 0.3768(5) 0.6018(10) 0.116(7) Uani 1 1 d D A .
H106 H 1.5838 0.3596 0.6379 0.140 Uiso 1 1 calc R . .
C111 C 1.4561(8) 0.3139(3) 0.5154(8) 0.058(3) Uani 1 1 d D . .
C112 C 1.4833(8) 0.3006(3) 0.4505(8) 0.055(3) Uani 1 1 d D A .
H112 H 1.4770 0.3136 0.4044 0.066 Uiso 1 1 calc R . .
C113 C 1.5184(10) 0.2695(3) 0.4526(10) 0.081(5) Uani 1 1 d D . .
H113 H 1.5368 0.2609 0.4083 0.097 Uiso 1 1 calc R A .
C114 C 1.5275(10) 0.2504(4) 0.5195(12) 0.084(5) Uani 1 1 d D A .
H114 H 1.5485 0.2281 0.5200 0.100 Uiso 1 1 calc R . .
C115 C 1.5066(12) 0.2633(4) 0.5840(11) 0.089(5) Uani 1 1 d D . .
H115 H 1.5171 0.2504 0.6307 0.107 Uiso 1 1 calc R A .
C116 C 1.4712(11) 0.2940(4) 0.5834(9) 0.075(4) Uani 1 1 d D A .
H116 H 1.4563 0.3025 0.6293 0.091 Uiso 1 1 calc R . .
C121 C 1.1238(10) 0.4791(4) 0.2418(11) 0.081(5) Uani 1 1 d . A .
C122 C 1.1698(11) 0.4754(4) 0.1860(12) 0.097(6) Uani 1 1 d . . .
H122 H 1.1662 0.4553 0.1579 0.116 Uiso 1 1 calc R A .
C123 C 1.2253(12) 0.5027(6) 0.1692(14) 0.106(7) Uani 1 1 d . A .
H123 H 1.2570 0.5000 0.1282 0.128 Uiso 1 1 calc R . .
C124 C 1.2340(14) 0.5278(6) 0.2024(14) 0.100(7) Uani 1 1 d . . .
H124 H 1.2707 0.5449 0.1869 0.120 Uiso 1 1 calc R A .
C125 C 1.1886(14) 0.5336(5) 0.2686(13) 0.112(7) Uani 1 1 d . A .
H125 H 1.1970 0.5535 0.2981 0.135 Uiso 1 1 calc R . .
C126 C 1.1342(12) 0.5080(4) 0.2833(9) 0.079(4) Uani 1 1 d . . .
H126 H 1.1020 0.5103 0.3241 0.095 Uiso 1 1 calc R A .
B1 B 0.5025(13) 0.3005(5) 0.7987(9) 0.060(4) Uani 1 1 d . . .
B2 B 0.9699(15) 0.4438(6) 0.5688(17) 0.101(8) Uani 1 1 d . . .
F11 F 0.9836(13) 0.4776(3) 0.5563(11) 0.182(7) Uani 1 1 d . . .
F12 F 0.9857(8) 0.4272(2) 0.5087(8) 0.123(4) Uani 1 1 d . . .
F13 F 0.9040(11) 0.4357(5) 0.5985(10) 0.203(8) Uani 1 1 d . . .
F14 F 1.0532(13) 0.4434(6) 0.6401(13) 0.240(10) Uani 1 1 d . . .
F21 F 0.4106(10) 0.2985(4) 0.7909(11) 0.198(7) Uani 1 1 d . . .
F22 F 0.5464(9) 0.3061(3) 0.8784(7) 0.128(4) Uani 1 1 d . . .
F23 F 0.5226(9) 0.3296(3) 0.7622(7) 0.131(4) Uani 1 1 d . . .
F24 F 0.5410(11) 0.2754(3) 0.7789(7) 0.151(5) Uani 1 1 d . . .
C1D C 0.759(2) 0.2005(9) 0.311(2) 0.26(2) Uani 1 1 d . . .
H1D1 H 0.7849 0.1843 0.3539 0.308 Uiso 1 1 calc R . .
H1D2 H 0.6870 0.2005 0.2998 0.308 Uiso 1 1 calc R . .
Cl1 Cl 0.8055(5) 0.24040(14) 0.3426(4) 0.142(2) Uani 1 1 d . . .
Cl2 Cl 0.7929(11) 0.1895(2) 0.2286(7) 0.281(7) Uani 1 1 d . . .
C2D C 0.667(2) 0.3833(9) 0.914(2) 0.116(12) Uani 0.60 1 d P B 3
H2D1 H 0.6055 0.3859 0.8715 0.139 Uiso 0.60 1 calc PR B 3
H2D2 H 0.6612 0.3621 0.9402 0.139 Uiso 0.60 1 calc PR B 3
Cl3 Cl 0.6653(17) 0.4076(6) 0.9690(14) 0.303(13) Uani 0.60 1 d P B 3
Cl4 Cl 0.7500(13) 0.3778(4) 0.8697(10) 0.222(8) Uani 0.60 1 d P B 3
C3D C 1.028(4) 0.3994(13) 0.7636(16) 0.17(3) Uani 0.40 1 d P . 4
H3D1 H 1.0047 0.4157 0.7962 0.207 Uiso 0.40 1 calc PR . 4
H3D2 H 1.0061 0.4070 0.7081 0.207 Uiso 0.40 1 calc PR . 4
Cl5 Cl 1.1591(12) 0.4013(5) 0.7920(6) 0.197(10) Uani 0.40 1 d P . 4
Cl6 Cl 1.978(3) 0.3679(5) 0.7686(7) 0.35(3) Uani 0.40 1 d P . 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O5 90.7(4) . . ?
O1 Cu1 P2 108.7(3) . . ?
O5 Cu1 P2 94.4(3) . . ?
O1 Cu1 P4 112.3(3) . . ?
O5 Cu1 P4 96.0(3) . . ?
P2 Cu1 P4 137.48(17) . . ?
O1 Cu1 Cu2 92.3(3) . . ?
O5 Cu1 Cu2 175.7(3) . . ?
P2 Cu1 Cu2 81.75(15) . . ?
P4 Cu1 Cu2 85.66(16) . . ?
P3 Cu2 P1 124.1(2) . . ?
P3 Cu2 P6 122.7(2) . . ?
P1 Cu2 P6 106.63(18) . . ?
P3 Cu2 Cu1 98.13(16) . . ?
P1 Cu2 Cu1 103.39(18) . . ?
P6 Cu2 Cu1 93.81(16) . . ?
P4 Cu1' P2 135.6(5) . . ?
P4 Cu1' Cu2' 96.0(5) . . ?
P2 Cu1' Cu2' 94.5(5) . . ?
P4 Cu1' P3 60.0(3) . . ?
P2 Cu1' P3 109.3(5) . . ?
Cu2' Cu1' P3 38.9(3) . . ?
P3 Cu2' P1 131.2(7) . . ?
P3 Cu2' Cu1' 87.1(4) . . ?
P1 Cu2' Cu1' 89.5(5) . . ?
P3 Cu2' P6 120.8(5) . . ?
P1 Cu2' P6 106.2(5) . . ?
Cu1' Cu2' P6 79.0(5) . . ?
C1 P1 C41 109.5(6) . . ?
C1 P1 C21 105.3(6) . . ?
C41 P1 C21 100.5(6) . . ?
C1 P1 Cu2 106.1(3) . . ?
C41 P1 Cu2 116.6(4) . . ?
C21 P1 Cu2 118.2(4) . . ?
C1 P1 Cu2' 119.1(5) . . ?
C41 P1 Cu2' 108.0(6) . . ?
C21 P1 Cu2' 112.8(5) . . ?
Cu2 P1 Cu2' 13.2(4) . . ?
C11 P2 C1 102.7(5) . . ?
C11 P2 C31 104.3(5) . . ?
C1 P2 C31 103.0(5) . . ?
C11 P2 Cu1 107.9(4) . . ?
C1 P2 Cu1 122.7(4) . . ?
C31 P2 Cu1 114.4(4) . . ?
C11 P2 Cu1' 116.9(5) . . ?
C1 P2 Cu1' 110.7(4) . . ?
C31 P2 Cu1' 117.5(5) . . ?
Cu1 P2 Cu1' 12.6(3) . . ?
C3 P3 C71 109.0(7) . . ?
C3 P3 C50 106.0(6) . . ?
C71 P3 C50 104.0(7) . . ?
C3 P3 Cu2' 115.5(8) . . ?
C71 P3 Cu2' 104.7(5) . . ?
C50 P3 Cu2' 116.9(5) . . ?
C3 P3 Cu2 102.4(7) . . ?
C71 P3 Cu2 113.6(5) . . ?
C50 P3 Cu2 121.2(4) . . ?
Cu2' P3 Cu2 13.5(4) . . ?
C3 P3 Cu1' 64.1(6) . . ?
C71 P3 Cu1' 137.6(6) . . ?
C50 P3 Cu1' 118.2(4) . . ?
Cu2' P3 Cu1' 54.0(4) . . ?
Cu2 P3 Cu1' 40.61(16) . . ?
C3 P4 C91 101.4(7) . . ?
C3 P4 C81 106.2(6) . . ?
C91 P4 C81 102.0(6) . . ?
C3 P4 Cu1 116.1(5) . . ?
C91 P4 Cu1 111.7(4) . . ?
C81 P4 Cu1 117.4(5) . . ?
C3 P4 Cu1' 105.1(6) . . ?
C91 P4 Cu1' 121.1(5) . . ?
C81 P4 Cu1' 118.9(5) . . ?
Cu1 P4 Cu1' 12.2(3) . . ?
O5 P5 C101 112.2(6) . . ?
O5 P5 C111 115.0(6) . . ?
C101 P5 C111 104.7(7) . . ?
C61 P6 C5 103.0(7) . . ?
C61 P6 C121 102.5(6) . . ?
C5 P6 C121 101.5(7) . . ?
C61 P6 Cu2 110.6(6) . . ?
C5 P6 Cu2 113.5(4) . . ?
C121 P6 Cu2 123.4(5) . . ?
C61 P6 Cu2' 98.4(6) . . ?
C5 P6 Cu2' 121.5(5) . . ?
C121 P6 Cu2' 125.8(6) . . ?
Cu2 P6 Cu2' 12.7(3) . . ?
C6 N1 C80 128.3(11) . . ?
C2 N2 C20 141.9(11) . . ?
C4 N4 C51 145(2) . . ?
C6 O1 Cu1 148.6(9) . . ?
P5 O5 Cu1 162.9(6) . . ?
C2 C1 P1 124.6(8) . . ?
C2 C1 P2 117.3(9) . . ?
P1 C1 P2 117.9(5) . . ?
N2 C2 C1 175.4(13) . . ?
C4 C3 P4 122.6(10) . . ?
C4 C3 P3 107.3(13) . . ?
P4 C3 P3 129.9(10) . . ?
N4 C4 C3 175.6(18) . . ?
C6 C5 P6 116.4(10) . . ?
C6 C5 H5A 108.2 . . ?
P6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
P6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
O1 C6 N1 126.0(14) . . ?
O1 C6 C5 119.2(13) . . ?
N1 C6 C5 114.8(11) . . ?
C16 C11 C12 117.7(12) . . ?
C16 C11 P2 117.0(10) . . ?
C12 C11 P2 125.3(9) . . ?
C13 C12 C11 121.6(12) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.3(14) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.7(15) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.7(13) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.9(13) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
N2 C20 C29 106.9(10) . . ?
N2 C20 C28 109.1(10) . . ?
C29 C20 C28 115.2(15) . . ?
N2 C20 C27 106.0(12) . . ?
C29 C20 C27 112.8(12) . . ?
C28 C20 C27 106.4(13) . . ?
C26 C21 C22 119.4(12) . . ?
C26 C21 P1 120.0(10) . . ?
C22 C21 P1 120.4(11) . . ?
C23 C22 C21 121.5(15) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.4(15) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.9(12) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 118.4(13) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 119.3(13) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.4 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 118.8(11) . . ?
C32 C31 P2 126.8(9) . . ?
C36 C31 P2 114.4(9) . . ?
C31 C32 C33 121.6(12) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 120.2(13) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.2(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 122.8(12) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C31 C36 C35 117.3(12) . . ?
C31 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C42 C41 C46 117.9(15) . . ?
C42 C41 P1 121.4(13) . . ?
C46 C41 P1 120.6(11) . . ?
C43 C42 C41 129.7(19) . . ?
C43 C42 H42 115.2 . . ?
C41 C42 H42 115.1 . . ?
C42 C43 C44 112(2) . . ?
C42 C43 H43 123.9 . . ?
C44 C43 H43 124.0 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 127.8(19) . . ?
C44 C45 H45 116.1 . . ?
C46 C45 H45 116.1 . . ?
C45 C46 C41 112.4(16) . . ?
C45 C46 H46 123.8 . . ?
C41 C46 H46 123.8 . . ?
C55 C50 C59 117.5(13) . . ?
C55 C50 P3 124.4(10) . . ?
C59 C50 P3 118.2(10) . . ?
N4 C51 C54 105.2(19) . . ?
N4 C51 C53 104(2) . . ?
C54 C51 C53 113(2) . . ?
N4 C51 C52 111.3(19) . . ?
C54 C51 C52 108(2) . . ?
C53 C51 C52 115(3) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.6 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.4 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C56 124.4(15) . . ?
C50 C55 H55 117.8 . . ?
C56 C55 H55 117.8 . . ?
C55 C56 C57 118.8(14) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C58 C57 C56 115.2(14) . . ?
C58 C57 H57 122.4 . . ?
C56 C57 H57 122.4 . . ?
C57 C58 C59 122.2(14) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C50 C59 C58 121.8(13) . . ?
C50 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C66 C61 C62 118.1(15) . . ?
C66 C61 P6 117.6(12) . . ?
C62 C61 P6 124.0(15) . . ?
C61 C62 C63 117(2) . . ?
C61 C62 H62 121.6 . . ?
C63 C62 H62 121.7 . . ?
C64 C63 C62 130(3) . . ?
C64 C63 H63 115.0 . . ?
C62 C63 H63 115.0 . . ?
C63 C64 C65 113(3) . . ?
C63 C64 H64 123.4 . . ?
C65 C64 H64 123.4 . . ?
C66 C65 C64 120(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.2 . . ?
C61 C66 C65 120(2) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 120.0 . . ?
C76 C71 C72 117.6(12) . . ?
C76 C71 P3 116.7(10) . . ?
C72 C71 P3 124.6(12) . . ?
C71 C72 C73 120.1(15) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 122.1(19) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.0(19) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 122(2) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.1 . . ?
C71 C76 C75 118.5(17) . . ?
C71 C76 H76 120.8 . . ?
C75 C76 H76 120.7 . . ?
N1 C80 C87 104.7(15) . . ?
N1 C80 C88 109.1(12) . . ?
C87 C80 C88 116.4(18) . . ?
N1 C80 C89 104.1(15) . . ?
C87 C80 C89 109.3(14) . . ?
C88 C80 C89 112.3(16) . . ?
C82 C81 C86 115.7(13) . . ?
C82 C81 P4 119.9(9) . . ?
C86 C81 P4 124.2(12) . . ?
C81 C82 C83 124.7(13) . . ?
C81 C82 H82 117.6 . . ?
C83 C82 H82 117.6 . . ?
C82 C83 C84 118.1(16) . . ?
C82 C83 H83 120.9 . . ?
C84 C83 H83 121.0 . . ?
C85 C84 C83 120.1(14) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C84 117.9(16) . . ?
C86 C85 H85 121.1 . . ?
C84 C85 H85 121.1 . . ?
C85 C86 C81 122.4(18) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
C80 C87 H87A 109.4 . . ?
C80 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C80 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 H88A 109.5 . . ?
C80 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C80 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C80 C89 H89A 109.5 . . ?
C80 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C80 C89 H89C 109.4 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C91 C96 116.1(11) . . ?
C92 C91 P4 123.0(9) . . ?
C96 C91 P4 120.8(10) . . ?
C93 C92 C91 121.6(13) . . ?
C93 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C94 C93 C92 122.6(14) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C93 C94 C95 118.1(13) . . ?
C93 C94 H94 121.0 . . ?
C95 C94 H94 121.0 . . ?
C96 C95 C94 117.7(13) . . ?
C96 C95 H95 121.2 . . ?
C94 C95 H95 121.2 . . ?
C91 C96 C95 123.7(13) . . ?
C91 C96 H96 118.2 . . ?
C95 C96 H96 118.1 . . ?
C102 C101 C106 114.3(16) . . ?
C102 C101 P5 121.5(14) . . ?
C106 C101 P5 124.0(12) . . ?
C103 C102 C101 122.9(19) . . ?
C103 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
C104 C103 C102 122.0(18) . . ?
C104 C103 H103 119.1 . . ?
C102 C103 H103 119.0 . . ?
C103 C104 C105 117.2(19) . . ?
C103 C104 H104 121.4 . . ?
C105 C104 H104 121.4 . . ?
C106 C105 C104 122(2) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.2 . . ?
C105 C106 C101 120.9(19) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
C116 C111 C112 117.1(12) . . ?
C116 C111 P5 124.6(10) . . ?
C112 C111 P5 118.3(10) . . ?
C113 C112 C111 120.9(13) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 119.9(14) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C113 C114 C115 120.0(14) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 C116 121.2(15) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C111 C116 C115 120.7(14) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.6 . . ?
C122 C121 C126 119.1(15) . . ?
C122 C121 P6 118.9(14) . . ?
C126 C121 P6 121.9(12) . . ?
C121 C122 C123 118.3(19) . . ?
C121 C122 H122 120.9 . . ?
C123 C122 H122 120.8 . . ?
C124 C123 C122 124(2) . . ?
C124 C123 H123 117.9 . . ?
C122 C123 H123 117.9 . . ?
C123 C124 C125 121(2) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 H124 119.4 . . ?
C126 C125 C124 114.4(19) . . ?
C126 C125 H125 122.8 . . ?
C124 C125 H125 122.8 . . ?
C125 C126 C121 122.7(18) . . ?
C125 C126 H126 118.7 . . ?
C121 C126 H126 118.6 . . ?
F24 B1 F21 115.4(17) . . ?
F24 B1 F22 107.5(16) . . ?
F21 B1 F22 106.9(14) . . ?
F24 B1 F23 113.7(13) . . ?
F21 B1 F23 109.2(17) . . ?
F22 B1 F23 103.3(13) . . ?
F13 B2 F12 121(2) . . ?
F13 B2 F11 118.5(18) . . ?
F12 B2 F11 108(2) . . ?
F13 B2 F14 100(2) . . ?
F12 B2 F14 113.8(16) . . ?
F11 B2 F14 91.6(18) . . ?
Cl2 C1D Cl1 109.6(17) . . ?
Cl2 C1D H1D1 109.8 . . ?
Cl1 C1D H1D1 109.8 . . ?
Cl2 C1D H1D2 109.7 . . ?
Cl1 C1D H1D2 109.7 . . ?
H1D1 C1D H1D2 108.2 . . ?
Cl3 C2D Cl4 126(2) . . ?
Cl3 C2D H2D1 105.8 . . ?
Cl4 C2D H2D1 105.7 . . ?
Cl3 C2D H2D2 105.8 . . ?
Cl4 C2D H2D2 105.8 . . ?
H2D1 C2D H2D2 106.2 . . ?
Cl6 C3D Cl5 120(3) 1_455 . ?
Cl6 C3D H3D1 107.5 1_455 . ?
Cl5 C3D H3D1 107.2 . . ?
Cl6 C3D H3D2 107.2 1_455 . ?
Cl5 C3D H3D2 107.1 . . ?
H3D1 C3D H3D2 106.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.138(8) . ?
Cu1 O5 2.181(9) . ?
Cu1 P2 2.291(5) . ?
Cu1 P4 2.264(4) . ?
Cu1 Cu2 2.818(4) . ?
Cu2 P3 2.263(5) . ?
Cu2 P1 2.315(5) . ?
Cu2 P6 2.292(5) . ?
Cu1' P4 2.358(10) . ?
Cu1' P2 2.226(11) . ?
Cu1' Cu2' 2.849(18) . ?
Cu1' P3 3.517(15) . ?
Cu2' P3 2.211(12) . ?
Cu2' P1 2.231(11) . ?
Cu2' P6 2.387(16) . ?
P1 C1 1.760(12) . ?
P1 C41 1.799(14) . ?
P1 C21 1.819(11) . ?
P2 C11 1.812(13) . ?
P2 C1 1.815(10) . ?
P2 C31 1.817(11) . ?
P3 C3 1.821(13) . ?
P3 C71 1.800(11) . ?
P3 C50 1.829(13) . ?
P4 C3 1.60(2) . ?
P4 C91 1.822(12) . ?
P4 C81 1.818(12) . ?
P5 O5 1.403(10) . ?
P5 C101 1.763(15) . ?
P5 C111 1.797(13) . ?
P6 C61 1.832(14) . ?
P6 C5 1.783(16) . ?
P6 C121 1.872(15) . ?
N1 C6 1.337(18) . ?
N1 C80 1.53(2) . ?
N2 C2 1.154(13) . ?
N2 C20 1.515(15) . ?
N4 C4 1.212(17) . ?
N4 C51 1.43(2) . ?
O1 C6 1.243(14) . ?
C1 C2 1.379(15) . ?
C3 C4 1.49(2) . ?
C5 C6 1.51(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C16 1.400(16) . ?
C11 C12 1.393(16) . ?
C12 C13 1.383(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.335(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C29 1.51(2) . ?
C20 C28 1.492(19) . ?
C20 C27 1.530(19) . ?
C21 C26 1.364(18) . ?
C21 C22 1.386(18) . ?
C22 C23 1.393(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.33(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.444(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.356(16) . ?
C31 C36 1.463(15) . ?
C32 C33 1.409(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(17) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.37(2) . ?
C41 C46 1.433(19) . ?
C42 C43 1.34(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.41(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.34(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C50 C55 1.375(19) . ?
C50 C59 1.382(16) . ?
C51 C54 1.53(3) . ?
C51 C53 1.44(3) . ?
C51 C52 1.36(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.32(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.53(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.36(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(18) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C66 1.36(2) . ?
C61 C62 1.36(2) . ?
C62 C63 1.36(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.25(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.42(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.40(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.43(2) . ?
C71 C72 1.39(2) . ?
C72 C73 1.38(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.33(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.37(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.37(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C80 C87 1.42(2) . ?
C80 C88 1.51(2) . ?
C80 C89 1.56(2) . ?
C81 C82 1.342(19) . ?
C81 C86 1.403(18) . ?
C82 C83 1.364(19) . ?
C82 H82 0.9500 . ?
C83 C84 1.41(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.37(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C92 1.416(19) . ?
C91 C96 1.372(17) . ?
C92 C93 1.378(17) . ?
C92 H92 0.9500 . ?
C93 C94 1.34(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.46(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.403(18) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.30(2) . ?
C101 C106 1.40(2) . ?
C102 C103 1.40(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.30(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.31(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.39(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.406(19) . ?
C111 C112 1.403(16) . ?
C112 C113 1.352(17) . ?
C112 H112 0.9500 . ?
C113 C114 1.39(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.35(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.34(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.32(2) . ?
C121 C126 1.37(2) . ?
C122 C123 1.43(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.16(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.49(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.36(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
B1 F24 1.25(2) . ?
B1 F21 1.28(2) . ?
B1 F22 1.389(18) . ?
B1 F23 1.409(19) . ?
B2 F13 1.23(2) . ?
B2 F12 1.32(2) . ?
B2 F11 1.41(3) . ?
B2 F14 1.48(3) . ?
C1D Cl2 1.71(3) . ?
C1D Cl1 1.78(3) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D Cl3 1.39(3) . ?
C2D Cl4 1.59(3) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D Cl6 1.48(7) 1_455 ?
C3D Cl5 1.79(6) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
Cl6 C3D 1.48(7) 1_655 ?
