#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:06:23 +0100 (vie 06 de nov de 2020) $
#$Revision: 258813 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705544.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_7705544
loop_
_publ_author_name
'Pan, Xun'
'Kuang, Xiao-Nan'
'Zhu, Ning'
'Wang, Guo'
'Yang, Yu-Ping'
'Liu, Jian-Ming'
'Li, Zhong-Feng'
'Xin, Xiu-Lan'
'Han, Hong-Liang'
'Jin, Qiong-Hua'
'Ren, Zhi-Gang'
'Zhang, Jiang-Wei'
_publ_section_title
;
 Terahertz time-domain absorption spectra of Cu(I) complexes bearing
 tetraphosphine ligands: the bridge between the C-Hπ and ππ
 interactions and photoluminescence properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14941
_journal_page_last               14950
_journal_paper_doi               10.1039/d0dt02542a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C41 H38 Cu N3 P2), 2(Cl O4), 1.302(C H2 Cl2), 1.698(C4 H10 O)'
_chemical_formula_sum            'C90.1 H95.59 Cl4.61 Cu2 N6 O9.7 P4'
_chemical_formula_weight         1831.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.591(2)
_cell_angle_beta                 97.338(2)
_cell_angle_gamma                90.613(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5137(4)
_cell_length_b                   14.6165(3)
_cell_length_c                   22.3671(6)
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      27.5620
_cell_measurement_theta_min      3.3620
_cell_volume                     4330.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   19.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -57.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  -35.00   28.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -39.0000  -94.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   52.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  150.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0430376000
_diffrn_orient_matrix_UB_12      -0.0016165000
_diffrn_orient_matrix_UB_13      -0.0152165000
_diffrn_orient_matrix_UB_21      0.0034026000
_diffrn_orient_matrix_UB_22      0.0490703000
_diffrn_orient_matrix_UB_23      0.0047640000
_diffrn_orient_matrix_UB_31      0.0306496000
_diffrn_orient_matrix_UB_32      -0.0006017000
_diffrn_orient_matrix_UB_33      0.0281470000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16996
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+10.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12502
_reflns_number_total             16996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02542a6.cif
_cod_data_source_block           exp_5403
_cod_depositor_comments
'Adding full bibliography for 7705544--7705547.cif.'
_cod_original_formula_sum        'C90.10 H95.59 Cl4.61 Cu2 N6 O9.70 P4'
_cod_database_code               7705544
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.780
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-C92 = Cl6-C92
 1.754 with sigma of 0.001
 C89-C88 = C90-C91
 1.49 with sigma of 0.001
 O10-C88 = O10-C90
 1.42 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6) = Uanis(C92) = Uanis(Cl5)
Uanis(C89) = Uanis(C88) = Uanis(O10) = Uanis(C90) = Uanis(C91)
4. Others
 Sof(Cl6)=Sof(Cl5)=Sof(C92)=Sof(H92A)=Sof(H92B)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(O10)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C28(H28A,H28B), C69(H69A,H69B), C70(H70A,
 H70B), C68(H68A,H68B), C87(H87A,H87B), C85(H85A,H85B), C83(H83A,H83B),
 C90(H90A,H90B), C88(H88A,H88B), C92(H92A,H92B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C37(H37), C26(H26), C11(H11), C22(H22), C18(H18), C19(H19),
 C35(H35), C40(H40), C24(H24), C34(H34), C23(H23), C31(H31), C25(H25), C20(H20),
  C33(H33), C16(H16), C38(H38), C41(H41), C12(H12), C8(H8), C17(H17), C9(H9),
 C39(H39), C32(H32), C43(H43), C63(H63), C52(H52), C64(H64), C44(H44), C67(H67),
  C73(H73), C75(H75), C50(H50), C76(H76), C49(H49), C57(H57), C74(H74),
 C82(H82), C53(H53), C60(H60), C61(H61), C59(H59), C58(H58), C65(H65), C66(H66),
  C78(H78), C81(H81), C79(H79), C80(H80), C72(H72)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C86(H86A,H86B,H86C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23611(4) 0.74222(4) 0.04329(2) 0.01995(13) Uani 1 1 d . . . . .
P1 P 0.35379(8) 0.82546(8) 0.10923(5) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.26951(9) 0.77740(8) -0.04594(5) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.4251(2) 0.8946(2) 0.01366(15) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.3997(3) 0.9241(3) 0.07511(19) 0.0207(9) Uani 1 1 d . . . . .
H27A H 0.347498 0.971023 0.073445 0.025 Uiso 1 1 calc R U . . .
H27B H 0.459434 0.953455 0.101525 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0663(3) 0.5120(3) 0.0736(2) 0.0247(10) Uani 1 1 d . . . . .
N1 N 0.2014(3) 0.6070(3) 0.05011(15) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.0937(3) 0.7612(3) 0.06631(16) 0.0231(8) Uani 1 1 d . . . . .
C30 C 0.1670(3) 0.7979(3) -0.10345(19) 0.0234(10) Uani 1 1 d . . . . .
C2 C 0.2183(4) 0.4434(3) 0.0483(2) 0.0285(11) Uani 1 1 d . . . . .
H2 H 0.258294 0.390703 0.041764 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3175(3) 0.8838(3) 0.18119(19) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.3474(4) 0.6974(3) -0.08910(19) 0.0261(10) Uani 1 1 d . . . . .
C29 C 0.3404(3) 0.8887(3) -0.03476(19) 0.0201(9) Uani 1 1 d . . . . .
H29A H 0.365327 0.896981 -0.073426 0.024 Uiso 1 1 calc R U . . .
H29B H 0.295052 0.939828 -0.024617 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0503(3) 0.6797(3) 0.07508(19) 0.0214(9) Uani 1 1 d . . . . .
C21 C 0.4693(3) 0.7698(3) 0.1346(2) 0.0220(10) Uani 1 1 d . . . . .
C3 C 0.1254(4) 0.4341(3) 0.0639(2) 0.0289(11) Uani 1 1 d . . . . .
H3 H 0.100277 0.374882 0.068377 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1079(3) 0.5979(3) 0.06550(18) 0.0208(9) Uani 1 1 d . . . . .
C7 C -0.0452(3) 0.6735(4) 0.0915(2) 0.0301(11) Uani 1 1 d . . . . .
C37 C 0.4505(4) 0.7071(3) -0.0813(2) 0.0281(11) Uani 1 1 d . . . . .
H37 H 0.482333 0.758896 -0.054779 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5355(3) 0.7434(3) 0.0932(2) 0.0280(11) Uani 1 1 d . . . . .
H26 H 0.521099 0.755726 0.052492 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2556(3) 0.5317(3) 0.04170(19) 0.0218(9) Uani 1 1 d . . . . .
C10 C 0.0431(3) 0.8386(3) 0.0753(2) 0.0301(11) Uani 1 1 d . . . . .
C11 C -0.0325(4) 0.5084(4) 0.0896(2) 0.0312(11) Uani 1 1 d . . . . .
H11 H -0.060935 0.450564 0.094204 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5095(3) 0.9489(3) 0.00067(19) 0.0190(9) Uani 1 1 d . . . . .
H28A H 0.528268 0.921205 -0.039321 0.023 Uiso 1 1 calc R U . . .
H28B H 0.567132 0.943622 0.031933 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4910(4) 0.7495(3) 0.1938(2) 0.0325(11) Uani 1 1 d . . . . .
H22 H 0.446204 0.766201 0.222814 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3591(3) 0.5434(3) 0.0262(2) 0.0303(11) Uani 1 1 d . . . . .
H13A H 0.356340 0.572247 -0.010816 0.045 Uiso 1 1 calc R U . . .
H13B H 0.389265 0.482674 0.019185 0.045 Uiso 1 1 calc R U . . .
H13C H 0.399518 0.582874 0.059986 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2645(4) 0.9651(4) 0.2929(2) 0.0396(13) Uani 1 1 d . . . . .
H18 H 0.245511 0.993178 0.330666 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3463(4) 1.0004(4) 0.2710(2) 0.0404(13) Uani 1 1 d . . . . .
H19 H 0.384005 1.051857 0.294191 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1848(3) 0.8266(3) -0.1580(2) 0.0281(11) Uani 1 1 d . . . . .
H35 H 0.251405 0.832524 -0.166648 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0917(4) 0.9270(3) 0.0651(3) 0.0381(13) Uani 1 1 d . . . . .
H14A H 0.149757 0.943262 0.096043 0.057 Uiso 1 1 calc R U . . .
H14B H 0.043738 0.976757 0.068082 0.057 Uiso 1 1 calc R U . . .
H14C H 0.113174 0.918502 0.024441 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3605(5) 0.5570(4) -0.1586(3) 0.0558(18) Uani 1 1 d . . . . .
H40 H 0.328922 0.505577 -0.185531 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6436(4) 0.6819(4) 0.1702(3) 0.0414(14) Uani 1 1 d . . . . .
H24 H 0.704330 0.653965 0.182892 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1068(4) 0.8464(4) -0.1990(2) 0.0370(13) Uani 1 1 d . . . . .
H34 H 0.119777 0.865706 -0.236046 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5773(4) 0.7052(4) 0.2102(2) 0.0411(14) Uani 1 1 d . . . . .
H23 H 0.590800 0.690595 0.250362 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0686(4) 0.7900(4) -0.0920(2) 0.0396(13) Uani 1 1 d . . . . .
H31 H 0.055018 0.770523 -0.055111 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6224(4) 0.6991(4) 0.1104(3) 0.0363(12) Uani 1 1 d . . . . .
H25 H 0.667027 0.680639 0.081572 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3732(4) 0.9605(3) 0.2151(2) 0.0342(12) Uani 1 1 d . . . . .
H20 H 0.428859 0.984901 0.199938 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0096(4) 0.8384(4) -0.1871(2) 0.0442(15) Uani 1 1 d . . . . .
H33 H -0.043941 0.852460 -0.215846 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2371(4) 0.8488(4) 0.2036(2) 0.0322(11) Uani 1 1 d . . . . .
H16 H 0.199456 0.797054 0.180738 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5079(4) 0.6417(4) -0.1118(2) 0.0405(14) Uani 1 1 d . . . . .
H38 H 0.578569 0.649062 -0.105830 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3029(4) 0.6206(3) -0.1283(2) 0.0404(13) Uani 1 1 d . . . . .
H41 H 0.232316 0.612231 -0.134035 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0859(4) 0.5850(4) 0.0983(2) 0.0356(12) Uani 1 1 d . . . . .
H12 H -0.151404 0.580613 0.109041 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0962(4) 0.7571(4) 0.1004(3) 0.0444(14) Uani 1 1 d . . . . .
H8 H -0.161575 0.756831 0.111821 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2105(4) 0.8888(4) 0.2596(2) 0.0418(14) Uani 1 1 d . . . . .
H17 H 0.155372 0.863928 0.275042 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0533(4) 0.8368(4) 0.0929(3) 0.0432(14) Uani 1 1 d . . . . .
H9 H -0.088095 0.892786 0.099547 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4632(5) 0.5666(4) -0.1506(3) 0.0569(19) Uani 1 1 d . . . . .
H39 H 0.502350 0.522104 -0.171543 0.068 Uiso 1 1 calc R U . . .
C32 C -0.0097(4) 0.8103(5) -0.1340(2) 0.0514(17) Uani 1 1 d . . . . .
H32 H -0.076653 0.804615 -0.125920 0.062 Uiso 1 1 calc R U . . .
Cu2 Cu 0.27994(4) 0.23668(4) 0.46834(2) 0.02088(14) Uani 1 1 d . . . . .
P4 P 0.15858(8) 0.27901(8) 0.40085(5) 0.0188(2) Uani 1 1 d . . . . .
P3 P 0.24823(9) 0.32250(8) 0.55453(5) 0.0215(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22177(10) -0.34122(9) 0.43759(6) 0.0396(3) Uani 1 1 d . . . . .
N5 N 0.3070(3) 0.0957(2) 0.46016(15) 0.0194(8) Uani 1 1 d . . . . .
C56 C 0.1814(4) 0.2694(3) 0.60698(19) 0.0252(10) Uani 1 1 d . . . . .
N6 N 0.0826(3) 0.3934(2) 0.49216(15) 0.0189(8) Uani 1 1 d . . . . .
N4 N 0.4202(3) 0.2400(2) 0.44234(15) 0.0207(8) Uani 1 1 d . . . . .
C62 C 0.3532(3) 0.3829(3) 0.60608(19) 0.0249(10) Uani 1 1 d . . . . .
C77 C 0.1878(3) 0.2972(3) 0.32620(19) 0.0218(9) Uani 1 1 d . . . . .
C43 C 0.2799(4) -0.0667(3) 0.4561(2) 0.0284(11) Uani 1 1 d . . . . .
H43 H 0.237197 -0.116127 0.461268 0.034 Uiso 1 1 calc R U . . .
C69 C -0.0054(3) 0.4490(3) 0.50357(19) 0.0199(9) Uani 1 1 d . . . . .
H69A H -0.019602 0.445575 0.545515 0.024 Uiso 1 1 calc R U . . .
H69B H -0.063640 0.421054 0.475098 0.024 Uiso 1 1 calc R U . . .
C70 C 0.1038(3) 0.3895(3) 0.42882(18) 0.0195(9) Uani 1 1 d . . . . .
H70A H 0.150535 0.441139 0.426614 0.023 Uiso 1 1 calc R U . . .
H70B H 0.041076 0.397415 0.402188 0.023 Uiso 1 1 calc R U . . .
C47 C 0.4584(3) 0.1544(3) 0.43177(18) 0.0220(10) Uani 1 1 d . . . . .
C46 C 0.3981(3) 0.0776(3) 0.44071(18) 0.0211(9) Uani 1 1 d . . . . .
C68 C 0.1694(3) 0.4212(3) 0.53799(19) 0.0208(9) Uani 1 1 d . . . . .
H68A H 0.146073 0.450970 0.576203 0.025 Uiso 1 1 calc R U . . .
H68B H 0.210492 0.467637 0.523350 0.025 Uiso 1 1 calc R U . . .
C51 C 0.4734(4) 0.3134(3) 0.4335(2) 0.0270(10) Uani 1 1 d . . . . .
C63 C 0.3373(4) 0.4604(4) 0.6483(2) 0.0334(12) Uani 1 1 d . . . . .
H63 H 0.271649 0.481707 0.651235 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5528(3) 0.1389(4) 0.4130(2) 0.0285(11) Uani 1 1 d . . . . .
C45 C 0.4328(4) -0.0135(3) 0.4288(2) 0.0259(10) Uani 1 1 d . . . . .
C52 C 0.5297(4) -0.0262(4) 0.4088(2) 0.0337(12) Uani 1 1 d . . . . .
H52 H 0.553922 -0.087020 0.400584 0.040 Uiso 1 1 calc R U . . .
O7 O 0.2739(4) -0.4059(3) 0.4691(3) 0.0800(16) Uani 1 1 d . . . . .
C54 C 0.1519(3) 0.0480(3) 0.4910(2) 0.0292(11) Uani 1 1 d . . . . .
H54A H 0.164160 0.085655 0.531419 0.044 Uiso 1 1 calc R U . . .
H54B H 0.115893 -0.009510 0.493716 0.044 Uiso 1 1 calc R U . . .
H54C H 0.111817 0.082504 0.462767 0.044 Uiso 1 1 calc R U . . .
C64 C 0.4180(4) 0.5059(4) 0.6858(2) 0.0370(13) Uani 1 1 d . . . . .
H64 H 0.407449 0.558924 0.714129 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3696(4) -0.0856(3) 0.4372(2) 0.0310(11) Uani 1 1 d . . . . .
H44 H 0.389668 -0.147868 0.429547 0.037 Uiso 1 1 calc R U . . .
C67 C 0.4493(4) 0.3529(4) 0.6027(2) 0.0313(11) Uani 1 1 d . . . . .
H67 H 0.460780 0.300799 0.573867 0.038 Uiso 1 1 calc R U . . .
C42 C 0.2487(3) 0.0255(3) 0.4683(2) 0.0257(10) Uani 1 1 d . . . . .
C73 C -0.1001(4) 0.1343(3) 0.4093(2) 0.0293(11) Uani 1 1 d . . . . .
H73 H -0.154073 0.140611 0.432778 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4261(4) 0.4060(3) 0.4431(2) 0.0365(12) Uani 1 1 d . . . . .
H55A H 0.369557 0.407841 0.411153 0.055 Uiso 1 1 calc R U . . .
H55B H 0.475294 0.454844 0.441197 0.055 Uiso 1 1 calc R U . . .
H55C H 0.402361 0.415722 0.483105 0.055 Uiso 1 1 calc R U . . .
C75 C -0.0177(4) 0.0488(3) 0.3312(2) 0.0320(11) Uani 1 1 d . . . . .
H75 H -0.015198 -0.003623 0.300788 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5699(4) 0.3030(4) 0.4166(2) 0.0373(12) Uani 1 1 d . . . . .
H50 H 0.608250 0.356010 0.412512 0.045 Uiso 1 1 calc R U . . .
C76 C 0.0562(4) 0.1171(3) 0.3407(2) 0.0267(10) Uani 1 1 d . . . . .
H76 H 0.110543 0.110472 0.317463 0.032 Uiso 1 1 calc R U . . .
O6 O 0.1693(3) -0.2804(3) 0.47705(19) 0.0580(12) Uani 1 1 d . . . . .
C49 C 0.6086(4) 0.2179(4) 0.4061(2) 0.0358(12) Uani 1 1 d . . . . .
H49 H 0.673300 0.211420 0.393952 0.043 Uiso 1 1 calc R U . . .
C57 C 0.0772(4) 0.2664(3) 0.6021(2) 0.0293(11) Uani 1 1 d . . . . .
H57 H 0.039172 0.290449 0.569607 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0520(3) 0.1959(3) 0.38389(19) 0.0225(10) Uani 1 1 d . . . . .
O8 O 0.2867(4) -0.2871(3) 0.4103(3) 0.095(2) Uani 1 1 d . . . . .
C74 C -0.0959(4) 0.0568(3) 0.3664(2) 0.0311(11) Uani 1 1 d . . . . .
H74 H -0.146038 0.009074 0.360960 0.037 Uiso 1 1 calc R U . . .
C82 C 0.2532(4) 0.2373(4) 0.2981(2) 0.0360(12) Uani 1 1 d . . . . .
H82 H 0.283773 0.190623 0.318883 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5861(4) 0.0461(4) 0.4017(2) 0.0327(12) Uani 1 1 d . . . . .
H53 H 0.649807 0.035583 0.388703 0.039 Uiso 1 1 calc R U . . .
O5 O 0.1515(3) -0.3920(3) 0.38939(17) 0.0563(11) Uani 1 1 d . . . . .
C60 C 0.1862(5) 0.1911(4) 0.6950(2) 0.0433(14) Uani 1 1 d . . . . .
H60 H 0.223732 0.163810 0.726267 0.052 Uiso 1 1 calc R U . . .
C61 C 0.2342(4) 0.2284(4) 0.6535(2) 0.0362(12) Uani 1 1 d . . . . .
H61 H 0.304908 0.226325 0.656389 0.043 Uiso 1 1 calc R U . . .
C59 C 0.0845(5) 0.1928(4) 0.6916(2) 0.0428(14) Uani 1 1 d . . . . .
H59 H 0.051772 0.169582 0.721587 0.051 Uiso 1 1 calc R U . . .
C58 C 0.0289(4) 0.2289(4) 0.6440(2) 0.0388(13) Uani 1 1 d . . . . .
H58 H -0.041917 0.227654 0.640390 0.047 Uiso 1 1 calc R U . . .
C65 C 0.5134(4) 0.4751(4) 0.6825(2) 0.0378(13) Uani 1 1 d . . . . .
H65 H 0.568080 0.506722 0.708669 0.045 Uiso 1 1 calc R U . . .
C66 C 0.5296(4) 0.3989(4) 0.6416(2) 0.0423(14) Uani 1 1 d . . . . .
H66 H 0.595381 0.377352 0.639711 0.051 Uiso 1 1 calc R U . . .
C78 C 0.1479(5) 0.3665(4) 0.2956(2) 0.0449(14) Uani 1 1 d . . . . .
H78 H 0.104097 0.408986 0.314229 0.054 Uiso 1 1 calc R U . . .
C81 C 0.2742(4) 0.2453(5) 0.2398(2) 0.0494(16) Uani 1 1 d . . . . .
H81 H 0.317221 0.202817 0.220474 0.059 Uiso 1 1 calc R U . . .
C79 C 0.1713(5) 0.3748(4) 0.2377(3) 0.0527(16) Uani 1 1 d . . . . .
H79 H 0.143697 0.423166 0.217459 0.063 Uiso 1 1 calc R U . . .
C80 C 0.2330(5) 0.3146(4) 0.2097(2) 0.0458(15) Uani 1 1 d . . . . .
H80 H 0.247645 0.320158 0.169966 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25802(10) 0.17203(8) 0.03866(6) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.1726(3) 0.2253(3) 0.0501(2) 0.0590(12) Uani 1 1 d . . . . .
O4 O 0.3154(4) 0.1562(3) 0.09455(18) 0.0715(15) Uani 1 1 d . . . . .
O1 O 0.3196(3) 0.2227(3) 0.0077(2) 0.0534(11) Uani 1 1 d . . . . .
O3 O 0.2283(3) 0.0861(3) 0.0017(2) 0.0693(14) Uani 1 1 d . . . . .
Cl3 Cl 0.29448(12) 0.58758(13) 0.19998(7) 0.0578(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10265(12) 0.64674(14) 0.23317(7) 0.0630(5) Uani 1 1 d . . . . .
C87 C 0.2268(5) 0.6267(5) 0.2601(3) 0.0589(18) Uani 1 1 d . . . . .
H87A H 0.258567 0.684711 0.283481 0.071 Uiso 1 1 calc R U . . .
H87B H 0.228280 0.579923 0.287906 0.071 Uiso 1 1 calc R U . . .
O9 O 0.6187(3) 0.0605(3) 0.19564(17) 0.0435(9) Uani 1 1 d . . . . .
C85 C 0.6773(4) -0.0144(4) 0.2134(3) 0.0465(15) Uani 1 1 d . . . . .
H85A H 0.635696 -0.057238 0.230799 0.056 Uiso 1 1 calc R U . . .
H85B H 0.733541 0.009659 0.244768 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5952(5) 0.1212(4) 0.2475(3) 0.0536(16) Uani 1 1 d . . . . .
H83A H 0.657012 0.142346 0.275117 0.064 Uiso 1 1 calc R U . . .
H83B H 0.551194 0.088756 0.270185 0.064 Uiso 1 1 calc R U . . .
C86 C 0.7157(5) -0.0640(4) 0.1589(3) 0.0495(15) Uani 1 1 d . . . . .
H86A H 0.659589 -0.090699 0.129001 0.074 Uiso 1 1 calc R U . . .
H86B H 0.758772 -0.113513 0.170710 0.074 Uiso 1 1 calc R U . . .
H86C H 0.754184 -0.020510 0.140829 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5436(5) 0.2021(5) 0.2254(3) 0.0608(18) Uani 1 1 d . . . . .
H84A H 0.491771 0.180011 0.191345 0.091 Uiso 1 1 calc R U . . .
H84B H 0.592210 0.241916 0.211707 0.091 Uiso 1 1 calc R U . . .
H84C H 0.512953 0.237439 0.258667 0.091 Uiso 1 1 calc R U . . .
C89 C 0.7962(8) 0.3200(9) 0.3235(5) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H89A H 0.737980 0.294758 0.294930 0.082 Uiso 0.698(6) 1 calc R U P A 1
H89B H 0.774491 0.364496 0.356226 0.082 Uiso 0.698(6) 1 calc R U P A 1
H89C H 0.830596 0.269601 0.341096 0.082 Uiso 0.698(6) 1 calc R U P A 1
C91 C 0.8689(6) 0.5644(6) 0.2525(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H91A H 0.903932 0.601665 0.228397 0.082 Uiso 0.698(6) 1 calc R U P A 1
H91B H 0.828904 0.604607 0.278473 0.082 Uiso 0.698(6) 1 calc R U P A 1
H91C H 0.825126 0.517984 0.225129 0.082 Uiso 0.698(6) 1 calc R U P A 1
C90 C 0.9432(6) 0.5169(6) 0.2915(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H90A H 0.988126 0.481579 0.265500 0.066 Uiso 0.698(6) 1 calc R U P A 1
H90B H 0.984451 0.564009 0.320932 0.066 Uiso 0.698(6) 1 calc R U P A 1
O10 O 0.8970(4) 0.4557(3) 0.3240(3) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
C88 C 0.8657(7) 0.3676(4) 0.2906(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H88A H 0.924693 0.329201 0.284973 0.066 Uiso 0.698(6) 1 calc R U P A 1
H88B H 0.831753 0.375104 0.249823 0.066 Uiso 0.698(6) 1 calc R U P A 1
C72 C -0.0260(3) 0.2033(3) 0.4184(2) 0.0244(10) Uani 1 1 d . . . . .
H72 H -0.029043 0.255928 0.448594 0.029 Uiso 1 1 calc R U . . .
Cl6 Cl 0.9010(5) 0.4920(4) 0.2752(3) 0.073(2) Uani 0.302(6) 1 d D . P A 2
Cl5 Cl 0.8247(6) 0.3391(6) 0.3300(4) 0.073(2) Uani 0.302(6) 1 d D . P A 2
C92 C 0.8456(18) 0.3806(8) 0.2629(4) 0.073(2) Uani 0.302(6) 1 d D . P A 2
H92A H 0.889097 0.337304 0.240750 0.088 Uiso 0.302(6) 1 calc R U P A 2
H92B H 0.781009 0.381067 0.236536 0.088 Uiso 0.302(6) 1 calc R U P A 2
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P2 Cu1 P1 102.07(4) . . ?
N1 Cu1 P1 121.70(10) . . ?
N1 Cu1 P2 119.31(10) . . ?
N1 Cu1 N2 81.81(15) . . ?
N2 Cu1 P1 113.44(11) . . ?
N2 Cu1 P2 118.79(10) . . ?
C27 P1 Cu1 110.22(14) . . ?
C15 P1 Cu1 117.73(16) . . ?
C15 P1 C27 102.3(2) . . ?
C15 P1 C21 102.5(2) . . ?
C21 P1 Cu1 119.01(14) . . ?
C21 P1 C27 102.9(2) . . ?
C30 P2 Cu1 119.58(15) . . ?
C30 P2 C36 103.3(2) . . ?
C30 P2 C29 100.9(2) . . ?
C36 P2 Cu1 116.88(15) . . ?
C36 P2 C29 103.3(2) . . ?
C29 P2 Cu1 110.63(14) . . ?
C27 N3 C29 114.5(3) . . ?
C27 N3 C28 112.1(3) . . ?
C29 N3 C28 112.1(3) . . ?
P1 C27 H27A 109.2 . . ?
P1 C27 H27B 109.2 . . ?
N3 C27 P1 112.1(3) . . ?
N3 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C11 123.7(4) . . ?
C5 C4 C11 119.3(4) . . ?
C5 N1 Cu1 111.5(3) . . ?
C1 N1 Cu1 129.8(3) . . ?
C1 N1 C5 118.6(4) . . ?
C6 N2 Cu1 111.6(3) . . ?
C10 N2 Cu1 129.8(3) . . ?
C10 N2 C6 118.5(4) . . ?
C35 C30 P2 121.3(3) . . ?
C31 C30 P2 120.0(3) . . ?
C31 C30 C35 118.5(4) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
C20 C15 P1 121.1(4) . . ?
C16 C15 P1 119.0(4) . . ?
C16 C15 C20 119.8(4) . . ?
C37 C36 P2 122.0(3) . . ?
C37 C36 C41 118.4(5) . . ?
C41 C36 P2 119.5(4) . . ?
P2 C29 H29A 109.0 . . ?
P2 C29 H29B 109.0 . . ?
N3 C29 P2 112.9(3) . . ?
N3 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N2 C6 C5 116.8(4) . . ?
N2 C6 C7 123.3(4) . . ?
C7 C6 C5 119.9(4) . . ?
C26 C21 P1 119.2(3) . . ?
C26 C21 C22 118.7(4) . . ?
C22 C21 P1 122.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C5 C6 119.0(4) . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 118.2(4) . . ?
C6 C7 C12 119.7(4) . . ?
C6 C7 C8 116.3(5) . . ?
C8 C7 C12 124.0(5) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C13 117.8(4) . . ?
C2 C1 C13 120.5(4) . . ?
N2 C10 C14 117.7(4) . . ?
N2 C10 C9 120.8(4) . . ?
C9 C10 C14 121.5(4) . . ?
C4 C11 H11 119.3 . . ?
C12 C11 C4 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
N3 C28 C28 115.2(4) . 2_675 ?
N3 C28 H28A 108.5 . . ?
N3 C28 H28B 108.5 . . ?
C28 C28 H28A 108.5 2_675 . ?
C28 C28 H28B 108.5 2_675 . ?
H28A C28 H28B 107.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.7(5) . . ?
C33 C34 H34 119.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C40 C39 H39 120.6 . . ?
C38 C39 C40 118.9(5) . . ?
C38 C39 H39 120.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
P3 Cu2 P4 101.32(4) . . ?
N5 Cu2 P4 116.11(10) . . ?
N5 Cu2 P3 123.77(10) . . ?
N4 Cu2 P4 114.43(10) . . ?
N4 Cu2 P3 120.14(10) . . ?
N4 Cu2 N5 81.47(14) . . ?
C77 P4 Cu2 119.06(15) . . ?
C77 P4 C70 102.5(2) . . ?
C77 P4 C71 104.26(19) . . ?
C70 P4 Cu2 112.78(13) . . ?
C71 P4 Cu2 112.50(14) . . ?
C71 P4 C70 104.2(2) . . ?
C56 P3 Cu2 119.05(15) . . ?
C56 P3 C62 102.0(2) . . ?
C56 P3 C68 103.1(2) . . ?
C62 P3 Cu2 118.43(16) . . ?
C62 P3 C68 101.0(2) . . ?
C68 P3 Cu2 110.80(14) . . ?
O7 Cl2 O6 111.0(3) . . ?
O7 Cl2 O8 112.0(4) . . ?
O7 Cl2 O5 107.8(3) . . ?
O6 Cl2 O8 108.3(3) . . ?
O6 Cl2 O5 109.5(3) . . ?
O8 Cl2 O5 108.1(3) . . ?
C46 N5 Cu2 110.8(3) . . ?
C42 N5 Cu2 129.9(3) . . ?
C42 N5 C46 119.3(4) . . ?
C57 C56 P3 122.3(3) . . ?
C57 C56 C61 117.6(5) . . ?
C61 C56 P3 120.2(4) . . ?
C70 N6 C69 111.6(3) . . ?
C68 N6 C69 112.6(3) . . ?
C68 N6 C70 113.7(3) . . ?
C47 N4 Cu2 112.5(3) . . ?
C51 N4 Cu2 128.3(3) . . ?
C51 N4 C47 119.2(4) . . ?
C63 C62 P3 120.6(4) . . ?
C67 C62 P3 120.0(3) . . ?
C67 C62 C63 119.4(4) . . ?
C82 C77 P4 118.1(4) . . ?
C78 C77 P4 123.7(4) . . ?
C78 C77 C82 118.2(4) . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
N6 C69 C69 114.9(5) . 2_566 ?
N6 C69 H69A 108.5 . . ?
N6 C69 H69B 108.5 . . ?
C69 C69 H69A 108.5 2_566 . ?
C69 C69 H69B 108.5 2_566 . ?
H69A C69 H69B 107.5 . . ?
P4 C70 H70A 109.3 . . ?
P4 C70 H70B 109.3 . . ?
N6 C70 P4 111.7(3) . . ?
N6 C70 H70A 109.3 . . ?
N6 C70 H70B 109.3 . . ?
H70A C70 H70B 107.9 . . ?
N4 C47 C46 117.3(4) . . ?
N4 C47 C48 123.0(4) . . ?
C48 C47 C46 119.7(4) . . ?
N5 C46 C47 117.9(4) . . ?
N5 C46 C45 122.3(4) . . ?
C45 C46 C47 119.8(4) . . ?
P3 C68 H68A 109.0 . . ?
P3 C68 H68B 109.0 . . ?
N6 C68 P3 112.9(3) . . ?
N6 C68 H68A 109.0 . . ?
N6 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N4 C51 C55 117.2(4) . . ?
N4 C51 C50 120.6(4) . . ?
C50 C51 C55 122.3(4) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(5) . . ?
C64 C63 H63 120.3 . . ?
C47 C48 C49 116.5(4) . . ?
C47 C48 C53 119.2(5) . . ?
C49 C48 C53 124.3(5) . . ?
C46 C45 C52 118.6(4) . . ?
C44 C45 C46 117.1(4) . . ?
C44 C45 C52 124.3(4) . . ?
C45 C52 H52 119.5 . . ?
C53 C52 C45 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C54 H54A 109.5 . . ?
C42 C54 H54B 109.5 . . ?
C42 C54 H54C 109.5 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C62 C67 H67 119.8 . . ?
C62 C67 C66 120.3(5) . . ?
C66 C67 H67 119.8 . . ?
N5 C42 C43 120.3(4) . . ?
N5 C42 C54 117.8(4) . . ?
C43 C42 C54 121.9(4) . . ?
C74 C73 H73 119.7 . . ?
C74 C73 C72 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C76 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C74 C75 H75 120.1 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H50 119.7 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C71 120.8(5) . . ?
C71 C76 H76 119.6 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 119.9 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(5) . . ?
C58 C57 H57 119.6 . . ?
C76 C71 P4 119.2(4) . . ?
C72 C71 P4 121.4(3) . . ?
C72 C71 C76 118.9(4) . . ?
C73 C74 C75 119.5(4) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C77 C82 H82 119.8 . . ?
C81 C82 C77 120.3(5) . . ?
C81 C82 H82 119.8 . . ?
C48 C53 H53 119.2 . . ?
C52 C53 C48 121.7(5) . . ?
C52 C53 H53 119.2 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(5) . . ?
C56 C61 H61 119.3 . . ?
C60 C61 C56 121.4(5) . . ?
C60 C61 H61 119.3 . . ?
C60 C59 H59 120.1 . . ?
C60 C59 C58 119.9(5) . . ?
C58 C59 H59 120.1 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.0 . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.6(5) . . ?
C79 C78 H78 119.7 . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.6(5) . . ?
C80 C81 H81 119.7 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(6) . . ?
C80 C79 H79 119.5 . . ?
C81 C80 H80 120.4 . . ?
C79 C80 C81 119.2(5) . . ?
C79 C80 H80 120.4 . . ?
O2 Cl1 O4 111.3(3) . . ?
O1 Cl1 O2 108.3(2) . . ?
O1 Cl1 O4 107.9(3) . . ?
O1 Cl1 O3 109.3(3) . . ?
O3 Cl1 O2 110.3(3) . . ?
O3 Cl1 O4 109.8(3) . . ?
Cl3 C87 Cl4 111.4(3) . . ?
Cl3 C87 H87A 109.4 . . ?
Cl3 C87 H87B 109.4 . . ?
Cl4 C87 H87A 109.4 . . ?
Cl4 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C83 O9 C85 111.2(4) . . ?
O9 C85 H85A 110.0 . . ?
O9 C85 H85B 110.0 . . ?
O9 C85 C86 108.5(4) . . ?
H85A C85 H85B 108.4 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
O9 C83 H83A 110.1 . . ?
O9 C83 H83B 110.1 . . ?
O9 C83 C84 107.9(5) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O10 C90 C91 112.2(7) . . ?
O10 C90 H90A 109.2 . . ?
O10 C90 H90B 109.2 . . ?
C90 O10 C88 116.0(7) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
O10 C88 C89 110.5(7) . . ?
O10 C88 H88A 109.5 . . ?
O10 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C73 C72 H72 119.8 . . ?
C71 C72 C73 120.4(4) . . ?
C71 C72 H72 119.8 . . ?
Cl6 C92 Cl5 114.0(6) . . ?
Cl6 C92 H92A 108.7 . . ?
Cl6 C92 H92B 108.8 . . ?
Cl5 C92 H92A 108.7 . . ?
Cl5 C92 H92B 108.8 . . ?
H92A C92 H92B 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2378(12) . ?
Cu1 P2 2.2324(12) . ?
Cu1 N1 2.059(4) . ?
Cu1 N2 2.066(4) . ?
P1 C27 1.865(4) . ?
P1 C15 1.833(5) . ?
P1 C21 1.833(4) . ?
P2 C30 1.826(4) . ?
P2 C36 1.833(5) . ?
P2 C29 1.848(4) . ?
N3 C27 1.463(5) . ?
N3 C29 1.464(5) . ?
N3 C28 1.466(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C4 C3 1.404(7) . ?
C4 C5 1.416(6) . ?
C4 C11 1.428(6) . ?
N1 C5 1.362(5) . ?
N1 C1 1.331(6) . ?
N2 C6 1.373(6) . ?
N2 C10 1.330(6) . ?
C30 C35 1.395(6) . ?
C30 C31 1.392(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(7) . ?
C2 C1 1.416(6) . ?
C15 C20 1.408(7) . ?
C15 C16 1.378(7) . ?
C36 C37 1.384(7) . ?
C36 C41 1.395(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C6 C5 1.438(6) . ?
C6 C7 1.392(6) . ?
C21 C26 1.385(6) . ?
C21 C22 1.397(6) . ?
C3 H3 0.9500 . ?
C7 C12 1.437(7) . ?
C7 C8 1.411(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(7) . ?
C1 C13 1.498(6) . ?
C10 C14 1.504(7) . ?
C10 C9 1.409(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.342(7) . ?
C28 C28 1.523(8) 2_675 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C18 C17 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.375(8) . ?
C40 C39 1.380(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.357(8) . ?
C24 C25 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(7) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.367(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(8) . ?
C41 H41 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.338(8) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C39 H39 0.9500 . ?
C32 H32 0.9500 . ?
Cu2 P4 2.2404(12) . ?
Cu2 P3 2.2302(12) . ?
Cu2 N5 2.081(4) . ?
Cu2 N4 2.055(4) . ?
P4 C77 1.820(4) . ?
P4 C70 1.841(4) . ?
P4 C71 1.839(5) . ?
P3 C56 1.822(5) . ?
P3 C62 1.837(5) . ?
P3 C68 1.856(4) . ?
Cl2 O7 1.405(5) . ?
Cl2 O6 1.418(4) . ?
Cl2 O8 1.426(4) . ?
Cl2 O5 1.449(4) . ?
N5 C46 1.372(6) . ?
N5 C42 1.334(6) . ?
C56 C57 1.398(7) . ?
C56 C61 1.399(6) . ?
N6 C69 1.475(5) . ?
N6 C70 1.474(5) . ?
N6 C68 1.467(5) . ?
N4 C47 1.359(6) . ?
N4 C51 1.338(6) . ?
C62 C63 1.400(6) . ?
C62 C67 1.382(6) . ?
C77 C82 1.393(7) . ?
C77 C78 1.382(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.351(7) . ?
C43 C42 1.414(6) . ?
C69 C69 1.529(8) 2_566 ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C47 C46 1.433(6) . ?
C47 C48 1.403(6) . ?
C46 C45 1.415(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C51 C55 1.501(7) . ?
C51 C50 1.407(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C48 C49 1.411(7) . ?
C48 C53 1.430(7) . ?
C45 C52 1.443(7) . ?
C45 C44 1.399(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.337(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C42 1.486(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(7) . ?
C44 H44 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.399(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(7) . ?
C73 C72 1.387(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.378(7) . ?
C75 C74 1.393(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.353(7) . ?
C76 H76 0.9500 . ?
C76 C71 1.396(6) . ?
C49 H49 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.379(7) . ?
C71 C72 1.380(6) . ?
C74 H74 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.391(7) . ?
C53 H53 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.370(8) . ?
C60 C59 1.367(8) . ?
C61 H61 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.396(7) . ?
C58 H58 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.370(7) . ?
C66 H66 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.394(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.382(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.357(8) . ?
C80 H80 0.9500 . ?
Cl1 O2 1.429(4) . ?
Cl1 O4 1.435(4) . ?
Cl1 O1 1.417(4) . ?
Cl1 O3 1.420(4) . ?
Cl3 C87 1.751(7) . ?
Cl4 C87 1.751(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O9 C85 1.432(6) . ?
O9 C83 1.423(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.478(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.494(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C88 1.4899(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C90 1.4900(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 O10 1.4197(10) . ?
O10 C88 1.4201(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C72 H72 0.9500 . ?
Cl6 C92 1.7539(10) . ?
Cl5 C92 1.7540(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C27 N3 -48.9(3) . . . . ?
Cu1 P1 C15 C20 -158.0(3) . . . . ?
Cu1 P1 C15 C16 25.1(4) . . . . ?
Cu1 P1 C21 C26 68.2(4) . . . . ?
Cu1 P1 C21 C22 -109.1(4) . . . . ?
Cu1 P2 C30 C35 175.3(3) . . . . ?
Cu1 P2 C30 C31 -1.2(5) . . . . ?
Cu1 P2 C36 C37 -89.4(4) . . . . ?
Cu1 P2 C36 C41 86.3(4) . . . . ?
Cu1 P2 C29 N3 48.0(3) . . . . ?
Cu1 N1 C5 C4 -179.5(3) . . . . ?
Cu1 N1 C5 C6 -0.8(4) . . . . ?
Cu1 N1 C1 C2 -179.7(3) . . . . ?
Cu1 N1 C1 C13 1.5(6) . . . . ?
Cu1 N2 C6 C5 -1.6(4) . . . . ?
Cu1 N2 C6 C7 179.4(3) . . . . ?
Cu1 N2 C10 C14 3.1(6) . . . . ?
Cu1 N2 C10 C9 -177.8(4) . . . . ?
P1 C15 C20 C19 -176.9(4) . . . . ?
P1 C15 C16 C17 176.9(4) . . . . ?
P1 C21 C26 C25 -178.4(4) . . . . ?
P1 C21 C22 C23 178.1(4) . . . . ?
P2 C30 C35 C34 -176.5(4) . . . . ?
P2 C30 C31 C32 176.5(5) . . . . ?
P2 C36 C37 C38 175.8(4) . . . . ?
P2 C36 C41 C40 -176.5(4) . . . . ?
C27 P1 C15 C20 -37.1(4) . . . . ?
C27 P1 C15 C16 146.1(4) . . . . ?
C27 P1 C21 C26 -54.0(4) . . . . ?
C27 P1 C21 C22 128.8(4) . . . . ?
C27 N3 C29 P2 -84.3(4) . . . . ?
C27 N3 C28 C28 -64.9(5) . . . 2_675 ?
C4 C11 C12 C7 0.2(7) . . . . ?
N2 C6 C5 C4 -179.6(4) . . . . ?
N2 C6 C5 N1 1.6(6) . . . . ?
N2 C6 C7 C12 178.5(4) . . . . ?
N2 C6 C7 C8 -1.5(7) . . . . ?
N2 C10 C9 C8 -0.6(8) . . . . ?
C30 P2 C36 C37 137.1(4) . . . . ?
C30 P2 C36 C41 -47.2(4) . . . . ?
C30 P2 C29 N3 175.6(3) . . . . ?
C30 C35 C34 C33 0.1(8) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C15 P1 C27 N3 -174.9(3) . . . . ?
C15 P1 C21 C26 -159.9(4) . . . . ?
C15 P1 C21 C22 22.9(4) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C36 P2 C30 C35 -52.8(4) . . . . ?
C36 P2 C30 C31 130.8(4) . . . . ?
C36 P2 C29 N3 -77.8(3) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C29 P2 C30 C35 53.8(4) . . . . ?
C29 P2 C30 C31 -122.6(4) . . . . ?
C29 P2 C36 C37 32.3(4) . . . . ?
C29 P2 C36 C41 -151.9(4) . . . . ?
C29 N3 C27 P1 84.6(4) . . . . ?
C29 N3 C28 C28 65.6(5) . . . 2_675 ?
C6 N2 C10 C14 -179.6(4) . . . . ?
C6 N2 C10 C9 -0.5(7) . . . . ?
C6 C7 C12 C11 0.7(7) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C21 P1 C27 N3 79.0(3) . . . . ?
C21 P1 C15 C20 69.3(4) . . . . ?
C21 P1 C15 C16 -107.5(4) . . . . ?
C21 C26 C25 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C11 C12 -180.0(5) . . . . ?
C3 C2 C1 N1 -0.4(7) . . . . ?
C3 C2 C1 C13 178.3(4) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C5 C4 C11 C12 -1.3(7) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
C5 N1 C1 C13 -178.6(4) . . . . ?
C5 C6 C7 C12 -0.5(6) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C7 C6 C5 C4 -0.6(6) . . . . ?
C7 C6 C5 N1 -179.3(4) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C37 C36 C41 C40 -0.6(8) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C10 N2 C6 C5 -179.4(4) . . . . ?
C10 N2 C6 C7 1.6(6) . . . . ?
C11 C4 C3 C2 179.4(4) . . . . ?
C11 C4 C5 N1 -179.9(4) . . . . ?
C11 C4 C5 C6 1.4(6) . . . . ?
C28 N3 C27 P1 -146.2(3) . . . . ?
C28 N3 C29 P2 146.5(3) . . . . ?
C22 C21 C26 C25 -1.1(7) . . . . ?
C18 C19 C20 C15 -0.5(8) . . . . ?
C19 C18 C17 C16 -1.3(8) . . . . ?
C35 C30 C31 C32 0.0(8) . . . . ?
C35 C34 C33 C32 -0.2(9) . . . . ?
C14 C10 C9 C8 178.4(5) . . . . ?
C34 C33 C32 C31 0.2(10) . . . . ?
C23 C24 C25 C26 2.7(8) . . . . ?
C31 C30 C35 C34 0.0(7) . . . . ?
C25 C24 C23 C22 -3.0(8) . . . . ?
C20 C15 C16 C17 0.0(7) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
C41 C36 C37 C38 0.0(7) . . . . ?
C41 C40 C39 C38 -0.4(10) . . . . ?
C12 C7 C8 C9 -179.7(5) . . . . ?
C8 C7 C12 C11 -179.4(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C39 C40 C41 C36 0.8(9) . . . . ?
Cu2 P4 C77 C82 38.6(4) . . . . ?
Cu2 P4 C77 C78 -142.0(4) . . . . ?
Cu2 P4 C70 N6 -45.5(3) . . . . ?
Cu2 P4 C71 C76 -82.9(4) . . . . ?
Cu2 P4 C71 C72 88.5(4) . . . . ?
Cu2 P3 C56 C57 -88.1(4) . . . . ?
Cu2 P3 C56 C61 90.8(4) . . . . ?
Cu2 P3 C62 C63 157.8(3) . . . . ?
Cu2 P3 C62 C67 -21.2(4) . . . . ?
Cu2 P3 C68 N6 48.2(3) . . . . ?
Cu2 N5 C46 C47 2.1(4) . . . . ?
Cu2 N5 C46 C45 -177.1(3) . . . . ?
Cu2 N5 C42 C43 175.6(3) . . . . ?
Cu2 N5 C42 C54 -5.1(6) . . . . ?
Cu2 N4 C47 C46 -0.7(4) . . . . ?
Cu2 N4 C47 C48 179.5(3) . . . . ?
Cu2 N4 C51 C55 -0.6(6) . . . . ?
Cu2 N4 C51 C50 178.9(3) . . . . ?
P4 C77 C82 C81 176.8(4) . . . . ?
P4 C77 C78 C79 -178.1(5) . . . . ?
P4 C71 C72 C73 -172.7(3) . . . . ?
P3 C56 C57 C58 -177.5(4) . . . . ?
P3 C56 C61 C60 177.5(4) . . . . ?
P3 C62 C63 C64 -178.7(4) . . . . ?
P3 C62 C67 C66 179.7(4) . . . . ?
N5 C46 C45 C52 -179.7(4) . . . . ?
N5 C46 C45 C44 0.6(6) . . . . ?
C56 P3 C62 C63 -69.5(4) . . . . ?
C56 P3 C62 C67 111.6(4) . . . . ?
C56 P3 C68 N6 -80.3(3) . . . . ?
C56 C57 C58 C59 -0.5(8) . . . . ?
N4 C47 C46 N5 -1.0(5) . . . . ?
N4 C47 C46 C45 178.3(4) . . . . ?
N4 C47 C48 C49 0.7(6) . . . . ?
N4 C47 C48 C53 -178.6(4) . . . . ?
N4 C51 C50 C49 3.2(7) . . . . ?
C62 P3 C56 C57 139.5(4) . . . . ?
C62 P3 C56 C61 -41.6(4) . . . . ?
C62 P3 C68 N6 174.5(3) . . . . ?
C62 C63 C64 C65 -0.8(8) . . . . ?
C62 C67 C66 C65 -1.2(8) . . . . ?
C77 P4 C70 N6 -174.8(3) . . . . ?
C77 P4 C71 C76 47.5(4) . . . . ?
C77 P4 C71 C72 -141.2(4) . . . . ?
C77 C82 C81 C80 2.1(9) . . . . ?
C77 C78 C79 C80 0.6(10) . . . . ?
C69 N6 C70 P4 -148.1(3) . . . . ?
C69 N6 C68 P3 146.1(3) . . . . ?
C70 P4 C77 C82 163.8(4) . . . . ?
C70 P4 C77 C78 -16.8(5) . . . . ?
C70 P4 C71 C76 154.6(3) . . . . ?
C70 P4 C71 C72 -34.0(4) . . . . ?
C70 N6 C69 C69 -62.6(5) . . . 2_566 ?
C70 N6 C68 P3 -85.7(4) . . . . ?
C47 N4 C51 C55 177.3(4) . . . . ?
C47 N4 C51 C50 -3.2(6) . . . . ?
C47 C46 C45 C52 1.0(6) . . . . ?
C47 C46 C45 C44 -178.7(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C47 C48 C53 C52 -0.4(7) . . . . ?
C46 N5 C42 C43 -0.9(6) . . . . ?
C46 N5 C42 C54 178.3(4) . . . . ?
C46 C47 C48 C49 -179.1(4) . . . . ?
C46 C47 C48 C53 1.6(6) . . . . ?
C46 C45 C52 C53 0.1(7) . . . . ?
C46 C45 C44 C43 -0.3(7) . . . . ?
C68 P3 C56 C57 35.0(4) . . . . ?
C68 P3 C56 C61 -146.1(4) . . . . ?
C68 P3 C62 C63 36.6(4) . . . . ?
C68 P3 C62 C67 -142.3(4) . . . . ?
C68 N6 C69 C69 66.7(5) . . . 2_566 ?
C68 N6 C70 P4 83.2(4) . . . . ?
C51 N4 C47 C46 -178.9(4) . . . . ?
C51 N4 C47 C48 1.3(6) . . . . ?
C51 C50 C49 C48 -1.1(8) . . . . ?
C63 C62 C67 C66 0.7(7) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C48 C47 C46 N5 178.8(4) . . . . ?
C48 C47 C46 C45 -1.9(6) . . . . ?
C45 C52 C53 C48 -0.4(7) . . . . ?
C52 C45 C44 C43 -180.0(4) . . . . ?
C64 C65 C66 C67 0.7(8) . . . . ?
C44 C43 C42 N5 1.2(7) . . . . ?
C44 C43 C42 C54 -178.0(4) . . . . ?
C44 C45 C52 C53 179.8(5) . . . . ?
C67 C62 C63 C64 0.2(7) . . . . ?
C42 N5 C46 C47 179.3(4) . . . . ?
C42 N5 C46 C45 0.0(6) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C55 C51 C50 C49 -177.3(5) . . . . ?
C75 C76 C71 P4 173.4(4) . . . . ?
C75 C76 C71 C72 1.8(7) . . . . ?
C76 C75 C74 C73 1.8(7) . . . . ?
C76 C71 C72 C73 -1.3(6) . . . . ?
C49 C48 C53 C52 -179.7(5) . . . . ?
C57 C56 C61 C60 -3.6(7) . . . . ?
C71 P4 C77 C82 -87.7(4) . . . . ?
C71 P4 C77 C78 91.6(5) . . . . ?
C71 P4 C70 N6 76.8(3) . . . . ?
C74 C73 C72 C71 1.1(7) . . . . ?
C74 C75 C76 C71 -2.0(7) . . . . ?
C82 C77 C78 C79 1.3(8) . . . . ?
C82 C81 C80 C79 -0.3(9) . . . . ?
C53 C48 C49 C50 178.5(5) . . . . ?
C60 C59 C58 C57 -2.9(8) . . . . ?
C61 C56 C57 C58 3.6(7) . . . . ?
C61 C60 C59 C58 3.0(8) . . . . ?
C59 C60 C61 C56 0.3(8) . . . . ?
C78 C77 C82 C81 -2.6(8) . . . . ?
C78 C79 C80 C81 -1.1(10) . . . . ?
C85 O9 C83 C84 174.3(5) . . . . ?
C83 O9 C85 C86 -169.0(5) . . . . ?
C91 C90 O10 C88 80.6(9) . . . . ?
C90 O10 C88 C89 -165.3(8) . . . . ?
C72 C73 C74 C75 -1.3(7) . . . . ?
