#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/96/4319628.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_4319628
loop_
_publ_author_name
'Markus Glöckle'
'Klaus Hübler'
'Hans-Jürgen Kümmerer'
'Gert Denninger'
'Wolfgang Kaim'
_publ_contact_author
;
   Prof. Dr. W. Kaim
   Institut für Anorganische Chemie
   Universität Stuttgart
   Pfaffenwaldring 55
   D-70550 Stuttgart
   Germany
;
_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4171'
_publ_section_title
;
 Dicopper(I) Complexes with Reduced States of
 3,6-Bis(2'-pyrimidyl)-1,2,4,5-tetrazine: Crystal Structures and
 Spectroscopic Properties of the Free Ligand, a Radical Species, and a
 Complex of the 1,4-Dihydro Form
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2263
_journal_page_last               2269
_journal_paper_doi               10.1021/ic001228q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C83 H70 B2 Cl2 Cu2 F8 N8 P4'
_chemical_formula_weight         1674.95
_chemical_name_common            '{(mu-H2bmtz)[Cu(Ph3)2]2}(BF4)2 . CH2Cl2'
_chemical_name_systematic
;
(mu-(1,4-dihydro-3,6-bis(2'-pyrimidyl)-1,2,4,5-tetrazine))
bis[bis(triphenylphosphane)copper(I)]
bis(tetrafluoroborate)-dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.82(3)
_cell_angle_beta                 94.46(3)
_cell_angle_gamma                101.60(3)
_cell_formula_units_Z            2
_cell_length_a                   10.948(2)
_cell_length_b                   12.067(2)
_cell_length_c                   30.287(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.30
_cell_measurement_theta_min      7.51
_cell_volume                     3893.7(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P3'
_diffrn_measurement_method       Wyckoff
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12937
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'bright orange'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         12213
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                7446
_reflns_number_total             12213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001228q_3.cif
_cod_data_source_block           {(mu-H2bmtz)[Cu(Ph3)2]2}(BF4)2.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        3893.8(14)
_cod_database_code               4319628
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86761(8) 0.32153(7) 0.15068(3) 0.0251(2) Uani 1 1 d . . .
Cu2 Cu 1.13388(8) 0.68164(7) 0.34436(3) 0.0276(2) Uani 1 1 d . . .
N1 N 0.7778(5) 0.2512(5) 0.20311(17) 0.0254(13) Uani 1 1 d . . .
N2 N 0.9430(5) 0.4471(5) 0.20564(17) 0.0258(13) Uani 1 1 d . . .
N3 N 1.0190(5) 0.5586(5) 0.20869(18) 0.0294(14) Uani 1 1 d . . .
H03 H 1.0271 0.6000 0.1858 0.035 Uiso 1 1 calc R . .
N4 N 0.7398(5) 0.3021(5) 0.27797(19) 0.0321(14) Uani 1 1 d . . .
N5 N 1.2466(5) 0.7267(5) 0.29318(19) 0.0316(14) Uani 1 1 d . . .
N6 N 1.0321(5) 0.5709(5) 0.28643(17) 0.0279(14) Uani 1 1 d . . .
N7 N 0.9097(5) 0.5023(5) 0.27884(18) 0.0304(14) Uani 1 1 d . . .
H07 H 0.8508 0.5082 0.2965 0.036 Uiso 1 1 calc R . .
N8 N 1.2583(6) 0.6817(6) 0.2157(2) 0.0419(17) Uani 1 1 d . . .
C1 C 0.6857(6) 0.1585(6) 0.2018(2) 0.0268(16) Uani 1 1 d . . .
H1 H 0.6673 0.1082 0.1756 0.032 Uiso 1 1 calc R . .
C2 C 0.6171(7) 0.1345(6) 0.2375(3) 0.0366(18) Uani 1 1 d . . .
H2 H 0.5510 0.0695 0.2360 0.044 Uiso 1 1 calc R . .
C3 C 0.6484(7) 0.2096(6) 0.2760(3) 0.0399(19) Uani 1 1 d . . .
H3 H 0.6036 0.1942 0.3013 0.048 Uiso 1 1 calc R . .
C4 C 0.7982(6) 0.3186(6) 0.2411(2) 0.0275(16) Uani 1 1 d . . .
C5 C 0.8894(6) 0.4249(6) 0.2413(2) 0.0264(16) Uani 1 1 d . . .
C6 C 1.3724(8) 0.7478(7) 0.2192(3) 0.050(2) Uani 1 1 d . . .
H6 H 1.4181 0.7530 0.1938 0.060 Uiso 1 1 calc R . .
C7 C 1.4272(7) 0.8094(7) 0.2586(3) 0.043(2) Uani 1 1 d . . .
H7 H 1.5073 0.8585 0.2602 0.052 Uiso 1 1 calc R . .
C8 C 1.3602(7) 0.7962(7) 0.2953(3) 0.0372(18) Uani 1 1 d . . .
H8 H 1.3950 0.8373 0.3228 0.045 Uiso 1 1 calc R . .
C9 C 1.2023(6) 0.6734(6) 0.2530(2) 0.0281(16) Uani 1 1 d . . .
C10 C 1.0786(6) 0.5964(6) 0.2502(2) 0.0283(16) Uani 1 1 d . . .
P1 P 0.99266(17) 0.25152(16) 0.10666(6) 0.0280(4) Uani 1 1 d . . .
C11 C 0.9109(6) 0.1902(6) 0.0524(2) 0.0274(16) Uani 1 1 d . . .
C12 C 0.9031(7) 0.0765(7) 0.0376(3) 0.043(2) Uani 1 1 d . . .
H12 H 0.9442 0.0297 0.0550 0.052 Uiso 1 1 calc R . .
C13 C 0.8349(8) 0.0321(8) -0.0026(3) 0.052(2) Uani 1 1 d . . .
H13 H 0.8310 -0.0449 -0.0128 0.062 Uiso 1 1 calc R . .
C14 C 0.7735(7) 0.0980(8) -0.0277(3) 0.048(2) Uani 1 1 d . . .
H14 H 0.7254 0.0671 -0.0548 0.058 Uiso 1 1 calc R . .
C15 C 0.7827(7) 0.2096(7) -0.0129(2) 0.0392(19) Uani 1 1 d . . .
H15 H 0.7428 0.2569 -0.0304 0.047 Uiso 1 1 calc R . .
C16 C 0.8491(6) 0.2541(7) 0.0270(2) 0.0355(18) Uani 1 1 d . . .
H16 H 0.8517 0.3309 0.0370 0.043 Uiso 1 1 calc R . .
C21 C 1.0706(7) 0.1414(6) 0.1263(2) 0.0322(17) Uani 1 1 d . . .
C22 C 1.0020(9) 0.0532(7) 0.1464(3) 0.054(2) Uani 1 1 d . . .
H22 H 0.9176 0.0535 0.1517 0.065 Uiso 1 1 calc R . .
C23 C 1.0567(10) -0.0366(9) 0.1591(3) 0.070(3) Uani 1 1 d . . .
H23 H 1.0077 -0.0999 0.1709 0.084 Uiso 1 1 calc R . .
C24 C 1.1824(9) -0.0329(8) 0.1543(3) 0.059(3) Uani 1 1 d . . .
H24 H 1.2204 -0.0922 0.1642 0.071 Uiso 1 1 calc R . .
C25 C 1.2520(8) 0.0558(7) 0.1353(3) 0.047(2) Uani 1 1 d . . .
H25 H 1.3380 0.0577 0.1322 0.056 Uiso 1 1 calc R . .
C26 C 1.1978(7) 0.1432(7) 0.1206(2) 0.0387(19) Uani 1 1 d . . .
H26 H 1.2459 0.2036 0.1069 0.046 Uiso 1 1 calc R . .
C31 C 1.1212(7) 0.3629(6) 0.0925(2) 0.0305(17) Uani 1 1 d . . .
C32 C 1.1454(7) 0.3799(7) 0.0487(2) 0.041(2) Uani 1 1 d . . .
H32 H 1.0988 0.3305 0.0248 0.050 Uiso 1 1 calc R . .
C33 C 1.2392(8) 0.4706(8) 0.0407(3) 0.053(2) Uani 1 1 d . . .
H33 H 1.2544 0.4844 0.0109 0.063 Uiso 1 1 calc R . .
C34 C 1.3106(7) 0.5409(7) 0.0750(3) 0.044(2) Uani 1 1 d . . .
H34 H 1.3753 0.6016 0.0689 0.053 Uiso 1 1 calc R . .
C35 C 1.2873(7) 0.5221(7) 0.1182(3) 0.042(2) Uani 1 1 d . . .
H35 H 1.3366 0.5700 0.1420 0.051 Uiso 1 1 calc R . .
C36 C 1.1929(7) 0.4344(7) 0.1272(2) 0.0367(18) Uani 1 1 d . . .
H36 H 1.1768 0.4227 0.1571 0.044 Uiso 1 1 calc R . .
P2 P 0.71732(16) 0.40832(15) 0.12115(6) 0.0243(4) Uani 1 1 d . . .
C41 C 0.6151(6) 0.4388(6) 0.1630(2) 0.0254(15) Uani 1 1 d . . .
C42 C 0.5040(7) 0.3625(7) 0.1672(2) 0.0382(19) Uani 1 1 d . . .
H42 H 0.4766 0.2996 0.1457 0.046 Uiso 1 1 calc R . .
C43 C 0.4327(7) 0.3759(8) 0.2020(3) 0.047(2) Uani 1 1 d . . .
H43 H 0.3572 0.3225 0.2041 0.057 Uiso 1 1 calc R . .
C44 C 0.4701(8) 0.4662(8) 0.2337(3) 0.052(2) Uani 1 1 d . . .
H44 H 0.4204 0.4762 0.2574 0.062 Uiso 1 1 calc R . .
C45 C 0.5827(7) 0.5429(7) 0.2304(2) 0.042(2) Uani 1 1 d . . .
H45 H 0.6107 0.6051 0.2522 0.050 Uiso 1 1 calc R . .
C46 C 0.6532(7) 0.5280(7) 0.1953(2) 0.0399(19) Uani 1 1 d . . .
H46 H 0.7297 0.5803 0.1934 0.048 Uiso 1 1 calc R . .
C51 C 0.6110(6) 0.3243(6) 0.0766(2) 0.0257(15) Uani 1 1 d . . .
C52 C 0.5916(7) 0.2059(6) 0.0758(2) 0.0320(17) Uani 1 1 d . . .
H52 H 0.6339 0.1718 0.0980 0.038 Uiso 1 1 calc R . .
C53 C 0.5107(7) 0.1385(6) 0.0426(2) 0.0342(17) Uani 1 1 d . . .
H53 H 0.4957 0.0582 0.0428 0.041 Uiso 1 1 calc R . .
C54 C 0.4519(7) 0.1864(7) 0.0093(2) 0.0385(19) Uani 1 1 d . . .
H54 H 0.4001 0.1394 -0.0141 0.046 Uiso 1 1 calc R . .
C55 C 0.4681(7) 0.3028(7) 0.0100(3) 0.047(2) Uani 1 1 d . . .
H55 H 0.4247 0.3357 -0.0123 0.056 Uiso 1 1 calc R . .
C56 C 0.5478(6) 0.3722(6) 0.0432(2) 0.0316(17) Uani 1 1 d . . .
H56 H 0.5595 0.4524 0.0433 0.038 Uiso 1 1 calc R . .
C61 C 0.7828(6) 0.5452(5) 0.1011(2) 0.0251(15) Uani 1 1 d . . .
C62 C 0.7214(7) 0.6359(6) 0.0978(2) 0.0349(18) Uani 1 1 d . . .
H62 H 0.6372 0.6274 0.1049 0.042 Uiso 1 1 calc R . .
C63 C 0.7822(8) 0.7367(6) 0.0843(3) 0.0397(19) Uani 1 1 d . . .
H63 H 0.7405 0.7983 0.0827 0.048 Uiso 1 1 calc R . .
C64 C 0.9035(7) 0.7496(6) 0.0730(2) 0.0381(18) Uani 1 1 d . . .
H64 H 0.9437 0.8192 0.0628 0.046 Uiso 1 1 calc R . .
C65 C 0.9663(7) 0.6633(6) 0.0764(3) 0.041(2) Uani 1 1 d . . .
H65 H 1.0505 0.6735 0.0692 0.050 Uiso 1 1 calc R . .
C66 C 0.9069(6) 0.5600(6) 0.0904(2) 0.0311(17) Uani 1 1 d . . .
H66 H 0.9505 0.4997 0.0927 0.037 Uiso 1 1 calc R . .
P3 P 1.22075(17) 0.57627(16) 0.39206(6) 0.0277(4) Uani 1 1 d . . .
C71 C 1.2891(6) 0.6462(6) 0.4466(2) 0.0283(16) Uani 1 1 d . . .
C72 C 1.3529(7) 0.5911(7) 0.4768(2) 0.0364(18) Uani 1 1 d . . .
H72 H 1.3615 0.5154 0.4695 0.044 Uiso 1 1 calc R . .
C73 C 1.4035(7) 0.6462(8) 0.5173(3) 0.047(2) Uani 1 1 d . . .
H73 H 1.4483 0.6084 0.5375 0.056 Uiso 1 1 calc R . .
C74 C 1.3908(8) 0.7546(9) 0.5293(3) 0.057(3) Uani 1 1 d . . .
H74 H 1.4238 0.7909 0.5577 0.068 Uiso 1 1 calc R . .
C75 C 1.3301(10) 0.8089(8) 0.4995(3) 0.063(3) Uani 1 1 d . . .
H75 H 1.3223 0.8846 0.5072 0.076 Uiso 1 1 calc R . .
C76 C 1.2788(8) 0.7564(7) 0.4578(3) 0.050(2) Uani 1 1 d . . .
H76 H 1.2374 0.7962 0.4374 0.060 Uiso 1 1 calc R . .
C81 C 1.3499(6) 0.5145(6) 0.3737(2) 0.0295(16) Uani 1 1 d . . .
C82 C 1.3554(8) 0.4018(8) 0.3749(3) 0.048(2) Uani 1 1 d . . .
H82 H 1.2868 0.3497 0.3841 0.058 Uiso 1 1 calc R . .
C83 C 1.4620(9) 0.3631(9) 0.3626(3) 0.061(3) Uani 1 1 d . . .
H83 H 1.4649 0.2849 0.3628 0.073 Uiso 1 1 calc R . .
C84 C 1.5612(9) 0.4394(9) 0.3505(3) 0.055(3) Uani 1 1 d . . .
H84 H 1.6337 0.4139 0.3424 0.067 Uiso 1 1 calc R . .
C85 C 1.5577(7) 0.5518(8) 0.3498(3) 0.050(2) Uani 1 1 d . . .
H85 H 1.6275 0.6039 0.3414 0.060 Uiso 1 1 calc R . .
C86 C 1.4527(7) 0.5893(7) 0.3613(2) 0.0395(19) Uani 1 1 d . . .
H86 H 1.4507 0.6675 0.3607 0.047 Uiso 1 1 calc R . .
C91 C 1.1039(7) 0.4547(6) 0.4036(2) 0.0326(17) Uani 1 1 d . . .
C92 C 1.0427(8) 0.3780(7) 0.3675(3) 0.043(2) Uani 1 1 d . . .
H92 H 1.0666 0.3880 0.3383 0.052 Uiso 1 1 calc R . .
C93 C 0.9478(9) 0.2880(7) 0.3749(3) 0.055(2) Uani 1 1 d . . .
H93 H 0.9079 0.2361 0.3507 0.066 Uiso 1 1 calc R . .
C94 C 0.9109(8) 0.2729(7) 0.4163(3) 0.055(2) Uani 1 1 d . . .
H94 H 0.8444 0.2117 0.4205 0.066 Uiso 1 1 calc R . .
C95 C 0.9692(8) 0.3458(7) 0.4520(3) 0.055(2) Uani 1 1 d . . .
H95 H 0.9440 0.3339 0.4809 0.066 Uiso 1 1 calc R . .
C96 C 1.0653(7) 0.4370(6) 0.4459(3) 0.0388(19) Uani 1 1 d . . .
H96 H 1.1048 0.4873 0.4707 0.047 Uiso 1 1 calc R . .
P4 P 1.01120(17) 0.80518(16) 0.36277(6) 0.0293(4) Uani 1 1 d . . .
C101 C 1.0964(7) 0.9318(7) 0.3966(2) 0.0373(18) Uani 1 1 d . . .
C102 C 1.0511(9) 0.9820(8) 0.4324(3) 0.071(3) Uani 1 1 d . . .
H102 H 0.9710 0.9496 0.4411 0.085 Uiso 1 1 calc R . .
C103 C 1.1226(10) 1.0808(9) 0.4560(4) 0.084(4) Uani 1 1 d . . .
H103 H 1.0890 1.1165 0.4798 0.100 Uiso 1 1 calc R . .
C104 C 1.2371(9) 1.1253(8) 0.4455(3) 0.062(3) Uani 1 1 d . . .
H104 H 1.2875 1.1886 0.4631 0.074 Uiso 1 1 calc R . .
C105 C 1.2812(9) 1.0795(8) 0.4094(4) 0.070(3) Uani 1 1 d . . .
H105 H 1.3599 1.1146 0.4003 0.084 Uiso 1 1 calc R . .
C106 C 1.2125(8) 0.9821(7) 0.3859(3) 0.051(2) Uani 1 1 d . . .
H106 H 1.2466 0.9492 0.3616 0.061 Uiso 1 1 calc R . .
C111 C 0.9340(6) 0.8624(6) 0.3160(2) 0.0324(17) Uani 1 1 d . . .
C112 C 0.9386(8) 0.9769(7) 0.3133(3) 0.050(2) Uani 1 1 d . . .
H112 H 0.9824 1.0306 0.3364 0.060 Uiso 1 1 calc R . .
C113 C 0.8788(9) 1.0127(8) 0.2766(3) 0.058(2) Uani 1 1 d . . .
H113 H 0.8805 1.0915 0.2752 0.070 Uiso 1 1 calc R . .
C114 C 0.8168(8) 0.9377(7) 0.2420(3) 0.045(2) Uani 1 1 d . . .
H114 H 0.7769 0.9640 0.2170 0.054 Uiso 1 1 calc R . .
C115 C 0.8139(8) 0.8250(7) 0.2445(3) 0.047(2) Uani 1 1 d . . .
H115 H 0.7719 0.7718 0.2209 0.057 Uiso 1 1 calc R . .
C116 C 0.8719(8) 0.7877(7) 0.2812(3) 0.048(2) Uani 1 1 d . . .
H116 H 0.8688 0.7087 0.2825 0.057 Uiso 1 1 calc R . .
C121 C 0.8819(7) 0.7482(6) 0.3944(2) 0.0329(17) Uani 1 1 d . . .
C122 C 0.8837(7) 0.6483(7) 0.4146(2) 0.0392(19) Uani 1 1 d . . .
H122 H 0.9482 0.6079 0.4097 0.047 Uiso 1 1 calc R . .
C123 C 0.7916(7) 0.6073(8) 0.4418(3) 0.051(2) Uani 1 1 d . . .
H123 H 0.7927 0.5384 0.4552 0.062 Uiso 1 1 calc R . .
C124 C 0.6988(7) 0.6656(7) 0.4496(2) 0.043(2) Uani 1 1 d . . .
H124 H 0.6379 0.6386 0.4691 0.052 Uiso 1 1 calc R . .
C125 C 0.6941(7) 0.7633(7) 0.4291(3) 0.041(2) Uani 1 1 d . . .
H125 H 0.6282 0.8021 0.4337 0.049 Uiso 1 1 calc R . .
C126 C 0.7852(7) 0.8052(7) 0.4016(3) 0.0403(19) Uani 1 1 d . . .
H126 H 0.7817 0.8728 0.3876 0.048 Uiso 1 1 calc R . .
B1 B 1.5903(9) 1.0139(9) 0.3670(4) 0.052(3) Uani 1 1 d . . .
F11 F 1.6954(6) 1.0447(6) 0.3952(3) 0.121(3) Uani 1 1 d . . .
F12 F 1.5372(7) 1.1044(7) 0.3617(2) 0.121(3) Uani 1 1 d . . .
F13 F 1.6172(6) 0.9687(6) 0.3284(2) 0.100(2) Uani 1 1 d . . .
F14 F 1.5084(6) 0.9330(5) 0.38606(19) 0.0770(17) Uani 1 1 d . . .
B2 B 0.5499(7) 0.8875(6) 0.1317(2) 0.040(2) Uani 1 1 d D . .
F21 F 0.565(3) 0.7865(18) 0.1453(11) 0.114(10) Uani 0.56(4) 1 d PDU A 1
F22 F 0.6551(16) 0.9566(13) 0.1210(8) 0.076(7) Uani 0.56(4) 1 d PDU A 1
F23 F 0.499(2) 0.944(2) 0.1638(9) 0.042(5) Uani 0.56(4) 1 d PDU A 1
F24 F 0.4630(17) 0.875(4) 0.0960(5) 0.132(10) Uani 0.56(4) 1 d PDU A 1
F25 F 0.615(2) 0.833(2) 0.1604(7) 0.062(7) Uani 0.44(4) 1 d PDU A 2
F26 F 0.485(2) 0.805(2) 0.1012(9) 0.092(9) Uani 0.44(4) 1 d PDU A 2
F27 F 0.639(2) 0.954(2) 0.1114(11) 0.095(12) Uani 0.44(4) 1 d PDU A 2
F28 F 0.475(4) 0.945(4) 0.1534(14) 0.075(12) Uani 0.44(4) 1 d PDU A 2
Cl01 Cl 0.1358(3) 0.2765(3) 0.25585(11) 0.0899(9) Uani 1 1 d D . .
Cl02 Cl 0.2962(4) 0.1181(4) 0.27760(15) 0.1317(15) Uani 1 1 d D . .
C01 C 0.187(3) 0.190(3) 0.2899(7) 0.185(19) Uani 0.50 1 d PD B 1
H011 H 0.2183 0.2352 0.3184 0.222 Uiso 0.50 1 calc PR B 1
H012 H 0.1129 0.1327 0.2959 0.222 Uiso 0.50 1 calc PR B 1
C02 C 0.1791(15) 0.1522(12) 0.2466(5) 0.056(5) Uani 0.50 1 d PD B 2
H021 H 0.1041 0.0918 0.2485 0.067 Uiso 0.50 1 calc PR B 2
H022 H 0.2001 0.1473 0.2154 0.067 Uiso 0.50 1 calc PR B 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N2 77.8(2) . . ?
N1 Cu1 P1 129.49(16) . . ?
N2 Cu1 P1 121.32(15) . . ?
N1 Cu1 P2 99.65(16) . . ?
N2 Cu1 P2 98.01(16) . . ?
P1 Cu1 P2 120.09(7) . . ?
N5 Cu2 N6 77.1(2) . . ?
N5 Cu2 P3 111.77(18) . . ?
N6 Cu2 P3 109.72(16) . . ?
N5 Cu2 P4 115.16(18) . . ?
N6 Cu2 P4 106.34(16) . . ?
P3 Cu2 P4 125.50(8) . . ?
C4 N1 C1 115.8(6) . . ?
C4 N1 Cu1 114.6(4) . . ?
C1 N1 Cu1 128.3(4) . . ?
C5 N2 N3 112.6(5) . . ?
C5 N2 Cu1 112.3(4) . . ?
N3 N2 Cu1 133.6(4) . . ?
C10 N3 N2 114.6(5) . . ?
C3 N4 C4 115.8(6) . . ?
C9 N5 C8 115.7(6) . . ?
C9 N5 Cu2 115.0(4) . . ?
C8 N5 Cu2 129.1(5) . . ?
C10 N6 N7 112.1(5) . . ?
C10 N6 Cu2 112.1(5) . . ?
N7 N6 Cu2 132.9(4) . . ?
C5 N7 N6 115.2(5) . . ?
C9 N8 C6 115.6(7) . . ?
N1 C1 C2 121.8(7) . . ?
C1 C2 C3 117.5(7) . . ?
N4 C3 C2 121.6(7) . . ?
N4 C4 N1 127.4(6) . . ?
N4 C4 C5 116.3(6) . . ?
N1 C4 C5 116.2(6) . . ?
N2 C5 N7 122.2(6) . . ?
N2 C5 C4 118.4(6) . . ?
N7 C5 C4 119.3(6) . . ?
N8 C6 C7 122.7(7) . . ?
C8 C7 C6 117.0(7) . . ?
N5 C8 C7 121.7(7) . . ?
N8 C9 N5 127.2(7) . . ?
N8 C9 C10 116.5(6) . . ?
N5 C9 C10 116.4(6) . . ?
N6 C10 N3 124.0(6) . . ?
N6 C10 C9 118.1(6) . . ?
N3 C10 C9 117.9(6) . . ?
C21 P1 C31 104.2(3) . . ?
C21 P1 C11 104.4(3) . . ?
C31 P1 C11 104.0(3) . . ?
C21 P1 Cu1 118.6(2) . . ?
C31 P1 Cu1 111.8(2) . . ?
C11 P1 Cu1 112.4(2) . . ?
C16 C11 C12 118.5(7) . . ?
C16 C11 P1 119.7(5) . . ?
C12 C11 P1 121.6(6) . . ?
C13 C12 C11 119.8(8) . . ?
C14 C13 C12 120.8(8) . . ?
C13 C14 C15 118.7(8) . . ?
C14 C15 C16 120.9(8) . . ?
C11 C16 C15 121.3(7) . . ?
C22 C21 C26 119.6(7) . . ?
C22 C21 P1 118.6(6) . . ?
C26 C21 P1 121.8(6) . . ?
C21 C22 C23 120.0(8) . . ?
C24 C23 C22 119.9(9) . . ?
C25 C24 C23 120.2(8) . . ?
C24 C25 C26 120.6(8) . . ?
C25 C26 C21 119.5(8) . . ?
C32 C31 C36 119.8(7) . . ?
C32 C31 P1 122.2(6) . . ?
C36 C31 P1 117.9(5) . . ?
C33 C32 C31 118.6(8) . . ?
C34 C33 C32 121.5(8) . . ?
C35 C34 C33 119.3(8) . . ?
C34 C35 C36 120.5(8) . . ?
C35 C36 C31 120.1(7) . . ?
C51 P2 C41 104.1(3) . . ?
C51 P2 C61 108.1(3) . . ?
C41 P2 C61 105.5(3) . . ?
C51 P2 Cu1 115.0(2) . . ?
C41 P2 Cu1 110.8(2) . . ?
C61 P2 Cu1 112.6(2) . . ?
C46 C41 C42 117.7(7) . . ?
C46 C41 P2 121.4(5) . . ?
C42 C41 P2 120.2(5) . . ?
C43 C42 C41 121.5(8) . . ?
C44 C43 C42 120.5(8) . . ?
C43 C44 C45 118.8(7) . . ?
C46 C45 C44 119.8(8) . . ?
C41 C46 C45 121.6(7) . . ?
C52 C51 C56 118.7(6) . . ?
C52 C51 P2 118.1(5) . . ?
C56 C51 P2 123.3(5) . . ?
C53 C52 C51 120.0(7) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 120.0(7) . . ?
C54 C55 C56 120.3(7) . . ?
C55 C56 C51 120.2(7) . . ?
C62 C61 C66 118.7(6) . . ?
C62 C61 P2 125.4(5) . . ?
C66 C61 P2 115.8(5) . . ?
C63 C62 C61 120.2(7) . . ?
C62 C63 C64 120.6(7) . . ?
C65 C64 C63 120.6(7) . . ?
C64 C65 C66 120.0(7) . . ?
C65 C66 C61 119.9(7) . . ?
C91 P3 C81 104.2(3) . . ?
C91 P3 C71 105.6(3) . . ?
C81 P3 C71 101.2(3) . . ?
C91 P3 Cu2 109.8(2) . . ?
C81 P3 Cu2 117.3(2) . . ?
C71 P3 Cu2 117.3(2) . . ?
C76 C71 C72 118.9(7) . . ?
C76 C71 P3 119.5(6) . . ?
C72 C71 P3 121.5(6) . . ?
C73 C72 C71 120.0(8) . . ?
C74 C73 C72 121.5(8) . . ?
C75 C74 C73 118.5(8) . . ?
C74 C75 C76 121.7(9) . . ?
C71 C76 C75 119.3(8) . . ?
C82 C81 C86 118.6(7) . . ?
C82 C81 P3 124.4(6) . . ?
C86 C81 P3 116.7(6) . . ?
C81 C82 C83 120.5(9) . . ?
C84 C83 C82 119.1(9) . . ?
C85 C84 C83 121.0(8) . . ?
C84 C85 C86 119.8(8) . . ?
C85 C86 C81 121.0(8) . . ?
C96 C91 C92 118.2(7) . . ?
C96 C91 P3 123.2(6) . . ?
C92 C91 P3 118.5(6) . . ?
C93 C92 C91 119.8(8) . . ?
C94 C93 C92 121.2(9) . . ?
C93 C94 C95 120.3(9) . . ?
C94 C95 C96 120.3(9) . . ?
C95 C96 C91 120.3(8) . . ?
C121 P4 C101 104.5(3) . . ?
C121 P4 C111 103.1(3) . . ?
C101 P4 C111 103.6(3) . . ?
C121 P4 Cu2 115.0(2) . . ?
C101 P4 Cu2 113.3(2) . . ?
C111 P4 Cu2 115.8(2) . . ?
C106 C101 C102 117.1(8) . . ?
C106 C101 P4 118.5(6) . . ?
C102 C101 P4 124.4(6) . . ?
C101 C102 C103 120.4(8) . . ?
C104 C103 C102 120.8(9) . . ?
C103 C104 C105 119.5(9) . . ?
C104 C105 C106 120.4(8) . . ?
C101 C106 C105 121.7(7) . . ?
C116 C111 C112 118.3(7) . . ?
C116 C111 P4 118.4(6) . . ?
C112 C111 P4 123.2(6) . . ?
C111 C112 C113 119.4(8) . . ?
C114 C113 C112 121.9(8) . . ?
C115 C114 C113 118.6(8) . . ?
C114 C115 C116 120.2(8) . . ?
C111 C116 C115 121.6(8) . . ?
C122 C121 C126 118.9(7) . . ?
C122 C121 P4 118.8(5) . . ?
C126 C121 P4 122.2(6) . . ?
C123 C122 C121 120.2(7) . . ?
C124 C123 C122 120.4(8) . . ?
C123 C124 C125 120.1(7) . . ?
C124 C125 C126 120.2(7) . . ?
C125 C126 C121 120.2(7) . . ?
F13 B1 F12 112.1(10) . . ?
F13 B1 F11 109.8(8) . . ?
F12 B1 F11 109.8(9) . . ?
F13 B1 F14 108.9(8) . . ?
F12 B1 F14 108.6(8) . . ?
F11 B1 F14 107.6(10) . . ?
F27 B2 F21 121.5(15) . . ?
F27 B2 F22 14(2) . . ?
F21 B2 F22 115.4(14) . . ?
F27 B2 F26 108.1(18) . . ?
F21 B2 F26 72.1(12) . . ?
F22 B2 F26 119.6(14) . . ?
F27 B2 F25 104.5(16) . . ?
F21 B2 F25 34.0(11) . . ?
F22 B2 F25 93.1(14) . . ?
F26 B2 F25 105.5(13) . . ?
F27 B2 F28 114(3) . . ?
F21 B2 F28 119(3) . . ?
F22 B2 F28 112(2) . . ?
F26 B2 F28 113(2) . . ?
F25 B2 F28 111(2) . . ?
F27 B2 F24 93.4(17) . . ?
F21 B2 F24 112.0(13) . . ?
F22 B2 F24 107.2(15) . . ?
F26 B2 F24 40.7(10) . . ?
F25 B2 F24 146.0(15) . . ?
F28 B2 F24 86.4(18) . . ?
F27 B2 F23 114(2) . . ?
F21 B2 F23 109.6(17) . . ?
F22 B2 F23 108.6(16) . . ?
F26 B2 F23 125.4(16) . . ?
F25 B2 F23 95.5(16) . . ?
F28 B2 F23 17(3) . . ?
F24 B2 F23 103.2(16) . . ?
C01 Cl01 C02 47.6(11) . . ?
C01 Cl02 C02 47.9(11) . . ?
Cl02 C01 Cl01 122.8(11) . . ?
Cl02 C02 Cl01 121.8(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.072(5) . ?
Cu1 N2 2.167(5) . ?
Cu1 P1 2.228(2) . ?
Cu1 P2 2.279(2) . ?
Cu2 N5 2.089(5) . ?
Cu2 N6 2.212(6) . ?
Cu2 P3 2.264(2) . ?
Cu2 P4 2.269(2) . ?
N1 C4 1.341(8) . ?
N1 C1 1.343(8) . ?
N2 C5 1.288(8) . ?
N2 N3 1.426(7) . ?
N3 C10 1.376(8) . ?
N4 C3 1.335(9) . ?
N4 C4 1.335(8) . ?
N5 C9 1.345(8) . ?
N5 C8 1.347(9) . ?
N6 C10 1.275(8) . ?
N6 N7 1.420(7) . ?
N7 C5 1.396(8) . ?
N8 C9 1.327(8) . ?
N8 C6 1.333(10) . ?
C1 C2 1.376(9) . ?
C2 C3 1.405(10) . ?
C4 C5 1.459(9) . ?
C6 C7 1.386(11) . ?
C7 C8 1.380(10) . ?
C9 C10 1.473(9) . ?
P1 C21 1.825(7) . ?
P1 C31 1.839(7) . ?
P1 C11 1.843(7) . ?
C11 C16 1.360(10) . ?
C11 C12 1.398(10) . ?
C12 C13 1.393(11) . ?
C13 C14 1.371(12) . ?
C14 C15 1.372(11) . ?
C15 C16 1.377(10) . ?
C21 C22 1.380(10) . ?
C21 C26 1.412(10) . ?
C22 C23 1.400(12) . ?
C23 C24 1.388(13) . ?
C24 C25 1.371(12) . ?
C25 C26 1.391(11) . ?
C31 C32 1.393(10) . ?
C31 C36 1.393(10) . ?
C32 C33 1.390(11) . ?
C33 C34 1.379(12) . ?
C34 C35 1.376(11) . ?
C35 C36 1.381(10) . ?
P2 C51 1.817(7) . ?
P2 C41 1.821(7) . ?
P2 C61 1.826(7) . ?
C41 C46 1.380(10) . ?
C41 C42 1.391(10) . ?
C42 C43 1.378(10) . ?
C43 C44 1.377(12) . ?
C44 C45 1.400(11) . ?
C45 C46 1.383(10) . ?
C51 C52 1.399(10) . ?
C51 C56 1.403(10) . ?
C52 C53 1.386(10) . ?
C53 C54 1.375(10) . ?
C54 C55 1.378(11) . ?
C55 C56 1.389(10) . ?
C61 C62 1.399(9) . ?
C61 C66 1.400(9) . ?
C62 C63 1.369(10) . ?
C63 C64 1.378(10) . ?
C64 C65 1.363(10) . ?
C65 C66 1.395(10) . ?
P3 C91 1.815(8) . ?
P3 C81 1.832(7) . ?
P3 C71 1.834(7) . ?
C71 C76 1.379(10) . ?
C71 C72 1.393(10) . ?
C72 C73 1.375(10) . ?
C73 C74 1.370(12) . ?
C74 C75 1.359(13) . ?
C75 C76 1.397(11) . ?
C81 C82 1.376(11) . ?
C81 C86 1.388(10) . ?
C82 C83 1.407(11) . ?
C83 C84 1.367(13) . ?
C84 C85 1.366(12) . ?
C85 C86 1.377(10) . ?
C91 C96 1.399(10) . ?
C91 C92 1.414(10) . ?
C92 C93 1.387(12) . ?
C93 C94 1.357(12) . ?
C94 C95 1.376(12) . ?
C95 C96 1.394(11) . ?
P4 C121 1.817(7) . ?
P4 C101 1.823(8) . ?
P4 C111 1.838(7) . ?
C101 C106 1.368(10) . ?
C101 C102 1.381(10) . ?
C102 C103 1.404(12) . ?
C103 C104 1.332(12) . ?
C104 C105 1.358(12) . ?
C105 C106 1.380(12) . ?
C111 C116 1.379(10) . ?
C111 C112 1.381(10) . ?
C112 C113 1.384(11) . ?
C113 C114 1.375(12) . ?
C114 C115 1.361(11) . ?
C115 C116 1.383(11) . ?
C121 C122 1.390(10) . ?
C121 C126 1.397(10) . ?
C122 C123 1.389(10) . ?
C123 C124 1.373(11) . ?
C124 C125 1.376(11) . ?
C125 C126 1.388(10) . ?
B1 F13 1.335(12) . ?
B1 F12 1.349(12) . ?
B1 F11 1.350(12) . ?
B1 F14 1.376(11) . ?
B2 F27 1.345(13) . ?
B2 F21 1.349(11) . ?
B2 F22 1.354(11) . ?
B2 F26 1.357(11) . ?
B2 F25 1.361(12) . ?
B2 F28 1.362(14) . ?
B2 F24 1.363(12) . ?
B2 F23 1.365(12) . ?
Cl01 C01 1.665(10) . ?
Cl01 C02 1.675(9) . ?
Cl02 C01 1.658(10) . ?
Cl02 C02 1.664(9) . ?
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
N2 Cu1 N1 C4 6.7(5) . . . . ?
P1 Cu1 N1 C4 127.4(4) . . . . ?
P2 Cu1 N1 C4 -89.5(5) . . . . ?
N2 Cu1 N1 C1 172.9(6) . . . . ?
P1 Cu1 N1 C1 -66.4(6) . . . . ?
P2 Cu1 N1 C1 76.7(6) . . . . ?
N1 Cu1 N2 C5 -6.4(5) . . . . ?
P1 Cu1 N2 C5 -135.5(4) . . . . ?
P2 Cu1 N2 C5 91.8(5) . . . . ?
N1 Cu1 N2 N3 -171.2(6) . . . . ?
P1 Cu1 N2 N3 59.8(6) . . . . ?
P2 Cu1 N2 N3 -72.9(6) . . . . ?
C5 N2 N3 C10 34.9(8) . . . . ?
Cu1 N2 N3 C10 -160.4(5) . . . . ?
N6 Cu2 N5 C9 2.3(5) . . . . ?
P3 Cu2 N5 C9 108.7(5) . . . . ?
P4 Cu2 N5 C9 -99.9(5) . . . . ?
N6 Cu2 N5 C8 -173.3(7) . . . . ?
P3 Cu2 N5 C8 -66.9(6) . . . . ?
P4 Cu2 N5 C8 84.5(6) . . . . ?
N5 Cu2 N6 C10 -8.4(5) . . . . ?
P3 Cu2 N6 C10 -117.2(5) . . . . ?
P4 Cu2 N6 C10 104.4(5) . . . . ?
N5 Cu2 N6 N7 -167.1(6) . . . . ?
P3 Cu2 N6 N7 84.1(6) . . . . ?
P4 Cu2 N6 N7 -54.3(6) . . . . ?
C10 N6 N7 C5 35.2(8) . . . . ?
Cu2 N6 N7 C5 -166.1(5) . . . . ?
C4 N1 C1 C2 -0.3(10) . . . . ?
Cu1 N1 C1 C2 -166.3(5) . . . . ?
N1 C1 C2 C3 -1.2(11) . . . . ?
C4 N4 C3 C2 0.4(11) . . . . ?
C1 C2 C3 N4 1.2(11) . . . . ?
C3 N4 C4 N1 -2.1(11) . . . . ?
C3 N4 C4 C5 174.1(6) . . . . ?
C1 N1 C4 N4 2.1(10) . . . . ?
Cu1 N1 C4 N4 170.1(6) . . . . ?
C1 N1 C4 C5 -174.2(6) . . . . ?
Cu1 N1 C4 C5 -6.2(7) . . . . ?
N3 N2 C5 N7 -2.3(9) . . . . ?
Cu1 N2 C5 N7 -170.4(5) . . . . ?
N3 N2 C5 C4 173.4(6) . . . . ?
Cu1 N2 C5 C4 5.3(8) . . . . ?
N6 N7 C5 N2 -34.0(9) . . . . ?
N6 N7 C5 C4 150.4(6) . . . . ?
N4 C4 C5 N2 -176.3(6) . . . . ?
N1 C4 C5 N2 0.4(9) . . . . ?
N4 C4 C5 N7 -0.5(9) . . . . ?
N1 C4 C5 N7 176.2(6) . . . . ?
C9 N8 C6 C7 -3.5(13) . . . . ?
N8 C6 C7 C8 2.5(13) . . . . ?
C9 N5 C8 C7 -1.3(11) . . . . ?
Cu2 N5 C8 C7 174.3(6) . . . . ?
C6 C7 C8 N5 0.0(12) . . . . ?
C6 N8 C9 N5 2.1(12) . . . . ?
C6 N8 C9 C10 -177.2(7) . . . . ?
C8 N5 C9 N8 0.2(11) . . . . ?
Cu2 N5 C9 N8 -176.0(6) . . . . ?
C8 N5 C9 C10 179.6(6) . . . . ?
Cu2 N5 C9 C10 3.3(8) . . . . ?
N7 N6 C10 N3 -2.2(10) . . . . ?
Cu2 N6 C10 N3 -165.4(5) . . . . ?
N7 N6 C10 C9 176.2(6) . . . . ?
Cu2 N6 C10 C9 12.9(8) . . . . ?
N2 N3 C10 N6 -34.0(10) . . . . ?
N2 N3 C10 C9 147.6(6) . . . . ?
N8 C9 C10 N6 167.9(7) . . . . ?
N5 C9 C10 N6 -11.5(10) . . . . ?
N8 C9 C10 N3 -13.6(10) . . . . ?
N5 C9 C10 N3 167.0(6) . . . . ?
N1 Cu1 P1 C21 -21.5(4) . . . . ?
N2 Cu1 P1 C21 79.0(3) . . . . ?
P2 Cu1 P1 C21 -158.3(3) . . . . ?
N1 Cu1 P1 C31 -142.7(3) . . . . ?
N2 Cu1 P1 C31 -42.2(3) . . . . ?
P2 Cu1 P1 C31 80.5(3) . . . . ?
N1 Cu1 P1 C11 100.7(3) . . . . ?
N2 Cu1 P1 C11 -158.8(3) . . . . ?
P2 Cu1 P1 C11 -36.1(3) . . . . ?
C21 P1 C11 C16 -175.8(6) . . . . ?
C31 P1 C11 C16 -66.8(6) . . . . ?
Cu1 P1 C11 C16 54.3(6) . . . . ?
C21 P1 C11 C12 8.8(6) . . . . ?
C31 P1 C11 C12 117.7(6) . . . . ?
Cu1 P1 C11 C12 -121.2(5) . . . . ?
C16 C11 C12 C13 1.2(11) . . . . ?
P1 C11 C12 C13 176.7(6) . . . . ?
C11 C12 C13 C14 -1.1(12) . . . . ?
C12 C13 C14 C15 1.5(12) . . . . ?
C13 C14 C15 C16 -2.0(11) . . . . ?
C12 C11 C16 C15 -1.7(10) . . . . ?
P1 C11 C16 C15 -177.3(5) . . . . ?
C14 C15 C16 C11 2.2(11) . . . . ?
C31 P1 C21 C22 169.6(6) . . . . ?
C11 P1 C21 C22 -81.5(7) . . . . ?
Cu1 P1 C21 C22 44.6(7) . . . . ?
C31 P1 C21 C26 -11.7(7) . . . . ?
C11 P1 C21 C26 97.2(6) . . . . ?
Cu1 P1 C21 C26 -136.7(5) . . . . ?
C26 C21 C22 C23 -3.1(13) . . . . ?
P1 C21 C22 C23 175.6(7) . . . . ?
C21 C22 C23 C24 4.6(15) . . . . ?
C22 C23 C24 C25 -3.0(15) . . . . ?
C23 C24 C25 C26 0.0(14) . . . . ?
C24 C25 C26 C21 1.5(12) . . . . ?
C22 C21 C26 C25 0.1(11) . . . . ?
P1 C21 C26 C25 -178.6(6) . . . . ?
C21 P1 C31 C32 104.3(6) . . . . ?
C11 P1 C31 C32 -4.8(7) . . . . ?
Cu1 P1 C31 C32 -126.4(6) . . . . ?
C21 P1 C31 C36 -77.9(6) . . . . ?
C11 P1 C31 C36 172.9(6) . . . . ?
Cu1 P1 C31 C36 51.4(6) . . . . ?
C36 C31 C32 C33 -1.8(11) . . . . ?
P1 C31 C32 C33 175.9(6) . . . . ?
C31 C32 C33 C34 2.2(12) . . . . ?
C32 C33 C34 C35 -1.1(13) . . . . ?
C33 C34 C35 C36 -0.4(12) . . . . ?
C34 C35 C36 C31 0.8(12) . . . . ?
C32 C31 C36 C35 0.3(11) . . . . ?
P1 C31 C36 C35 -177.5(6) . . . . ?
N1 Cu1 P2 C51 -93.4(3) . . . . ?
N2 Cu1 P2 C51 -172.3(3) . . . . ?
P1 Cu1 P2 C51 54.2(2) . . . . ?
N1 Cu1 P2 C41 24.2(3) . . . . ?
N2 Cu1 P2 C41 -54.7(3) . . . . ?
P1 Cu1 P2 C41 171.8(2) . . . . ?
N1 Cu1 P2 C61 142.2(3) . . . . ?
N2 Cu1 P2 C61 63.2(3) . . . . ?
P1 Cu1 P2 C61 -70.3(2) . . . . ?
C51 P2 C41 C46 -159.7(6) . . . . ?
C61 P2 C41 C46 -46.0(7) . . . . ?
Cu1 P2 C41 C46 76.2(6) . . . . ?
C51 P2 C41 C42 30.2(6) . . . . ?
C61 P2 C41 C42 143.9(6) . . . . ?
Cu1 P2 C41 C42 -93.9(6) . . . . ?
C46 C41 C42 C43 1.2(11) . . . . ?
P2 C41 C42 C43 171.7(6) . . . . ?
C41 C42 C43 C44 0.0(13) . . . . ?
C42 C43 C44 C45 -1.0(13) . . . . ?
C43 C44 C45 C46 0.9(12) . . . . ?
C42 C41 C46 C45 -1.3(11) . . . . ?
P2 C41 C46 C45 -171.7(6) . . . . ?
C44 C45 C46 C41 0.3(12) . . . . ?
C41 P2 C51 C52 -95.1(5) . . . . ?
C61 P2 C51 C52 153.0(5) . . . . ?
Cu1 P2 C51 C52 26.2(6) . . . . ?
C41 P2 C51 C56 84.9(6) . . . . ?
C61 P2 C51 C56 -27.0(6) . . . . ?
Cu1 P2 C51 C56 -153.8(5) . . . . ?
C56 C51 C52 C53 -0.4(9) . . . . ?
P2 C51 C52 C53 179.6(5) . . . . ?
C51 C52 C53 C54 2.2(10) . . . . ?
C52 C53 C54 C55 -3.3(11) . . . . ?
C53 C54 C55 C56 2.6(12) . . . . ?
C54 C55 C56 C51 -0.8(11) . . . . ?
C52 C51 C56 C55 -0.3(10) . . . . ?
P2 C51 C56 C55 179.7(5) . . . . ?
C51 P2 C61 C62 78.3(7) . . . . ?
C41 P2 C61 C62 -32.6(7) . . . . ?
Cu1 P2 C61 C62 -153.5(6) . . . . ?
C51 P2 C61 C66 -104.7(6) . . . . ?
C41 P2 C61 C66 144.4(5) . . . . ?
Cu1 P2 C61 C66 23.4(6) . . . . ?
C66 C61 C62 C63 0.0(11) . . . . ?
P2 C61 C62 C63 176.9(6) . . . . ?
C61 C62 C63 C64 1.3(12) . . . . ?
C62 C63 C64 C65 -2.0(12) . . . . ?
C63 C64 C65 C66 1.4(12) . . . . ?
C64 C65 C66 C61 -0.2(12) . . . . ?
C62 C61 C66 C65 -0.5(10) . . . . ?
P2 C61 C66 C65 -177.7(6) . . . . ?
N5 Cu2 P3 C91 -133.7(3) . . . . ?
N6 Cu2 P3 C91 -50.2(3) . . . . ?
P4 Cu2 P3 C91 78.3(3) . . . . ?
N5 Cu2 P3 C81 -15.1(3) . . . . ?
N6 Cu2 P3 C81 68.5(3) . . . . ?
P4 Cu2 P3 C81 -163.0(3) . . . . ?
N5 Cu2 P3 C71 105.7(3) . . . . ?
N6 Cu2 P3 C71 -170.7(3) . . . . ?
P4 Cu2 P3 C71 -42.2(3) . . . . ?
C91 P3 C71 C76 -118.7(6) . . . . ?
C81 P3 C71 C76 132.9(6) . . . . ?
Cu2 P3 C71 C76 4.0(7) . . . . ?
C91 P3 C71 C72 62.2(6) . . . . ?
C81 P3 C71 C72 -46.2(6) . . . . ?
Cu2 P3 C71 C72 -175.1(5) . . . . ?
C76 C71 C72 C73 0.6(11) . . . . ?
P3 C71 C72 C73 179.7(6) . . . . ?
C71 C72 C73 C74 1.2(12) . . . . ?
C72 C73 C74 C75 -2.1(13) . . . . ?
C73 C74 C75 C76 1.3(15) . . . . ?
C72 C71 C76 C75 -1.5(12) . . . . ?
P3 C71 C76 C75 179.5(7) . . . . ?
C74 C75 C76 C71 0.5(15) . . . . ?
C91 P3 C81 C82 -7.2(7) . . . . ?
C71 P3 C81 C82 102.3(7) . . . . ?
Cu2 P3 C81 C82 -128.8(6) . . . . ?
C91 P3 C81 C86 178.2(5) . . . . ?
C71 P3 C81 C86 -72.4(6) . . . . ?
Cu2 P3 C81 C86 56.6(6) . . . . ?
C86 C81 C82 C83 -1.6(11) . . . . ?
P3 C81 C82 C83 -176.2(6) . . . . ?
C81 C82 C83 C84 1.5(13) . . . . ?
C82 C83 C84 C85 -0.6(13) . . . . ?
C83 C84 C85 C86 -0.2(13) . . . . ?
C84 C85 C86 C81 0.1(12) . . . . ?
C82 C81 C86 C85 0.8(11) . . . . ?
P3 C81 C86 C85 175.8(6) . . . . ?
C81 P3 C91 C96 116.0(6) . . . . ?
C71 P3 C91 C96 9.8(7) . . . . ?
Cu2 P3 C91 C96 -117.5(6) . . . . ?
C81 P3 C91 C92 -68.2(6) . . . . ?
C71 P3 C91 C92 -174.4(6) . . . . ?
Cu2 P3 C91 C92 58.2(6) . . . . ?
C96 C91 C92 C93 -0.2(11) . . . . ?
P3 C91 C92 C93 -176.2(6) . . . . ?
C91 C92 C93 C94 0.9(13) . . . . ?
C92 C93 C94 C95 -1.4(14) . . . . ?
C93 C94 C95 C96 1.1(14) . . . . ?
C94 C95 C96 C91 -0.5(13) . . . . ?
C92 C91 C96 C95 0.0(11) . . . . ?
P3 C91 C96 C95 175.8(6) . . . . ?
N5 Cu2 P4 C121 162.4(3) . . . . ?
N6 Cu2 P4 C121 79.3(3) . . . . ?
P3 Cu2 P4 C121 -50.6(3) . . . . ?
N5 Cu2 P4 C101 -77.5(3) . . . . ?
N6 Cu2 P4 C101 -160.6(3) . . . . ?
P3 Cu2 P4 C101 69.5(3) . . . . ?
N5 Cu2 P4 C111 42.1(3) . . . . ?
N6 Cu2 P4 C111 -41.0(3) . . . . ?
P3 Cu2 P4 C111 -170.9(3) . . . . ?
C121 P4 C101 C106 167.8(7) . . . . ?
C111 P4 C101 C106 -84.5(7) . . . . ?
Cu2 P4 C101 C106 41.9(7) . . . . ?
C121 P4 C101 C102 -13.1(9) . . . . ?
C111 P4 C101 C102 94.7(8) . . . . ?
Cu2 P4 C101 C102 -139.0(8) . . . . ?
C106 C101 C102 C103 0.4(15) . . . . ?
P4 C101 C102 C103 -178.8(9) . . . . ?
C101 C102 C103 C104 -2.7(19) . . . . ?
C102 C103 C104 C105 5.1(19) . . . . ?
C103 C104 C105 C106 -5.2(18) . . . . ?
C102 C101 C106 C105 -0.6(14) . . . . ?
P4 C101 C106 C105 178.6(8) . . . . ?
C104 C105 C106 C101 3.0(17) . . . . ?
C121 P4 C111 C116 -78.3(7) . . . . ?
C101 P4 C111 C116 173.0(6) . . . . ?
Cu2 P4 C111 C116 48.3(7) . . . . ?
C121 P4 C111 C112 103.9(7) . . . . ?
C101 P4 C111 C112 -4.9(7) . . . . ?
Cu2 P4 C111 C112 -129.6(6) . . . . ?
C116 C111 C112 C113 1.5(12) . . . . ?
P4 C111 C112 C113 179.3(6) . . . . ?
C111 C112 C113 C114 -1.5(14) . . . . ?
C112 C113 C114 C115 0.6(14) . . . . ?
C113 C114 C115 C116 0.3(13) . . . . ?
C112 C111 C116 C115 -0.7(12) . . . . ?
P4 C111 C116 C115 -178.7(7) . . . . ?
C114 C115 C116 C111 -0.2(13) . . . . ?
C101 P4 C121 C122 -109.0(6) . . . . ?
C111 P4 C121 C122 143.0(6) . . . . ?
Cu2 P4 C121 C122 15.9(7) . . . . ?
C101 P4 C121 C126 66.8(7) . . . . ?
C111 P4 C121 C126 -41.2(7) . . . . ?
Cu2 P4 C121 C126 -168.3(6) . . . . ?
C126 C121 C122 C123 -1.0(12) . . . . ?
P4 C121 C122 C123 174.9(6) . . . . ?
C121 C122 C123 C124 -0.8(13) . . . . ?
C122 C123 C124 C125 2.3(13) . . . . ?
C123 C124 C125 C126 -2.1(12) . . . . ?
C124 C125 C126 C121 0.3(12) . . . . ?
C122 C121 C126 C125 1.2(11) . . . . ?
P4 C121 C126 C125 -174.6(6) . . . . ?
C02 Cl02 C01 Cl01 -36.9(17) . . . . ?
C02 Cl01 C01 Cl02 36.8(17) . . . . ?
C01 Cl02 C02 Cl01 36.2(17) . . . . ?
C01 Cl01 C02 Cl02 -36.2(17) . . . . ?
loop_
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1 PubChem 168337382
