#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013178.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_7013178
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Stephen P. Jeffery'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Isomerization by ligand shuffling along a Cr24+ unit: further
 reactions leading to cleavage of a quadruple bond
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3022
_journal_page_last               3027
_journal_paper_doi               10.1039/b305304k
_journal_year                    2003
_chemical_formula_sum            'C50 H48 Cl4 Cr2 Cu2 N16 O2'
_chemical_formula_weight         1277.92
_chemical_name_common            '(Cr2(DpyF)4)(CuCl2)2, 2acetone'
_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                94.327(2)
_cell_angle_beta                 96.490(2)
_cell_angle_gamma                95.157(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5393(7)
_cell_length_b                   17.3743(14)
_cell_length_c                   18.7599(15)
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.40
_cell_volume                     2743.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Buker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+8.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                6507
_reflns_number_total             9537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305304k.txt
_cod_data_source_block           cmpd2acetone2
_cod_database_code               7013178
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
Cr2 Cr 0.62571(9) 0.15134(5) 0.25866(4) 0.0253(2) Uani 1 1 d . A .
Cr1 Cr 0.78137(9) 0.33859(5) 0.25589(4) 0.0254(2) Uani 1 1 d . A .
N1 N 0.6823(5) 0.4366(2) 0.2842(2) 0.0291(10) Uani 1 1 d . . .
N2 N 0.5584(5) 0.3217(2) 0.2948(2) 0.0252(9) Uani 1 1 d . . .
N3 N 0.4384(5) 0.1971(2) 0.2999(2) 0.0261(10) Uani 1 1 d . . .
N4 N 0.2638(5) 0.0854(3) 0.2899(3) 0.0361(11) Uani 1 1 d . . .
N5 N 0.9993(6) 0.4595(3) 0.3800(3) 0.0488(14) Uani 1 1 d . . .
N6 N 0.8890(5) 0.3303(2) 0.3576(2) 0.0268(10) Uani 1 1 d . . .
N7 N 0.7621(5) 0.2058(2) 0.3542(2) 0.0278(10) Uani 1 1 d . . .
N8 N 0.6434(5) 0.0865(2) 0.3441(2) 0.0296(10) Uani 1 1 d . . .
N9 N 0.9892(5) 0.3764(2) 0.2212(2) 0.0272(10) Uani 1 1 d . . .
N10 N 0.9224(5) 0.2506(2) 0.2222(2) 0.0251(9) Uani 1 1 d . . .
N11 N 0.8267(5) 0.1207(2) 0.2189(2) 0.0270(10) Uani 1 1 d . . .
N12 N 0.7588(6) -0.0099(3) 0.2271(3) 0.0434(13) Uani 1 1 d . . .
N14 N 0.6755(5) 0.3304(2) 0.1523(2) 0.0263(10) Uani 1 1 d . . .
N15 N 0.5756(5) 0.2036(2) 0.1615(2) 0.0270(10) Uani 1 1 d . . .
N16 N 0.4929(5) 0.0830(2) 0.1771(2) 0.0300(10) Uani 1 1 d . . .
C1 C 0.7050(7) 0.5143(3) 0.2874(3) 0.0389(14) Uani 1 1 d . . .
H1A H 0.7943 0.5381 0.2698 0.047 Uiso 1 1 calc R . .
C2 C 0.6003(8) 0.5592(3) 0.3160(4) 0.0465(16) Uani 1 1 d . . .
H2A H 0.6171 0.6136 0.3181 0.056 Uiso 1 1 calc R . .
C3 C 0.4694(7) 0.5235(3) 0.3416(4) 0.0445(16) Uani 1 1 d . . .
H3A H 0.3975 0.5541 0.3619 0.053 Uiso 1 1 calc R . .
C4 C 0.4426(7) 0.4444(3) 0.3379(3) 0.0413(15) Uani 1 1 d . . .
H4A H 0.3537 0.4198 0.3553 0.050 Uiso 1 1 calc R . .
C5 C 0.5530(6) 0.4017(3) 0.3073(3) 0.0285(12) Uani 1 1 d . . .
C6 C 0.4440(6) 0.2724(3) 0.3121(3) 0.0281(12) Uani 1 1 d . . .
H6A H 0.3619 0.2929 0.3345 0.034 Uiso 1 1 calc R . .
C7 C 0.3190(6) 0.1512(3) 0.3291(3) 0.0282(12) Uani 1 1 d . . .
C8 C 0.2687(7) 0.1727(3) 0.3949(3) 0.0408(15) Uani 1 1 d . . .
H8A H 0.3138 0.2184 0.4224 0.049 Uiso 1 1 calc R . .
C9 C 0.1508(7) 0.1251(4) 0.4190(4) 0.0482(16) Uani 1 1 d . . .
H9A H 0.1125 0.1386 0.4629 0.058 Uiso 1 1 calc R . .
C10 C 0.0904(7) 0.0578(4) 0.3782(4) 0.0454(16) Uani 1 1 d . . .
H10A H 0.0088 0.0249 0.3930 0.055 Uiso 1 1 calc R . .
C11 C 0.1514(7) 0.0398(3) 0.3160(3) 0.0401(14) Uani 1 1 d . . .
H11A H 0.1129 -0.0075 0.2894 0.048 Uiso 1 1 calc R . .
C12 C 1.1046(9) 0.5140(4) 0.4207(5) 0.062(2) Uani 1 1 d . . .
H12A H 1.1028 0.5659 0.4098 0.074 Uiso 1 1 calc R . .
C13 C 1.2104(9) 0.4988(5) 0.4752(4) 0.065(2) Uani 1 1 d . . .
H13A H 1.2773 0.5388 0.5027 0.078 Uiso 1 1 calc R . .
C14 C 1.2174(8) 0.4216(5) 0.4893(4) 0.061(2) Uani 1 1 d . . .
H14A H 1.2931 0.4085 0.5256 0.073 Uiso 1 1 calc R . .
C15 C 1.1141(7) 0.3646(4) 0.4504(3) 0.0397(14) Uani 1 1 d . . .
H15A H 1.1181 0.3123 0.4592 0.048 Uiso 1 1 calc R . .
C16 C 1.0045(6) 0.3862(3) 0.3982(3) 0.0320(13) Uani 1 1 d . . .
C17 C 0.8527(6) 0.2661(3) 0.3879(3) 0.0281(12) Uani 1 1 d . . .
H17A H 0.8937 0.2632 0.4362 0.034 Uiso 1 1 calc R . .
C18 C 0.7262(6) 0.1410(3) 0.3918(3) 0.0271(11) Uani 1 1 d . . .
C19 C 0.7599(7) 0.1293(3) 0.4637(3) 0.0362(13) Uani 1 1 d . . .
H19A H 0.8134 0.1688 0.4970 0.043 Uiso 1 1 calc R . .
C20 C 0.7120(7) 0.0574(4) 0.4850(3) 0.0451(15) Uani 1 1 d . . .
H20A H 0.7337 0.0471 0.5334 0.054 Uiso 1 1 calc R . .
C21 C 0.6317(7) 0.0000(3) 0.4347(3) 0.0437(15) Uani 1 1 d . . .
H21A H 0.6010 -0.0495 0.4486 0.052 Uiso 1 1 calc R . .
C22 C 0.5983(7) 0.0168(3) 0.3651(3) 0.0369(14) Uani 1 1 d . . .
H22A H 0.5424 -0.0213 0.3312 0.044 Uiso 1 1 calc R . .
C27 C 0.7039(6) 0.3879(3) 0.1043(3) 0.0311(12) Uani 0.39(3) 1 d PGD A 1
N13 N 0.699(2) 0.4642(4) 0.1316(10) 0.046(3) Uani 0.39(3) 1 d PGD A 1
C23 C 0.735(4) 0.5248(4) 0.0901(17) 0.059(5) Uani 0.39(3) 1 d PGD A 1
H23 H 0.7320 0.5764 0.1086 0.070 Uiso 0.39(3) 1 calc PR A 1
C24 C 0.777(4) 0.5092(14) 0.0214(16) 0.059(3) Uani 0.39(3) 1 d PGD A 1
H24 H 0.8023 0.5503 -0.0066 0.070 Uiso 0.39(3) 1 calc PR A 1
C25 C 0.783(4) 0.4330(17) -0.0058(9) 0.050(3) Uani 0.39(3) 1 d PGD A 1
H25 H 0.8111 0.4225 -0.0523 0.060 Uiso 0.39(3) 1 calc PR A 1
C26 C 0.746(3) 0.3723(10) 0.0356(5) 0.032(3) Uani 0.39(3) 1 d PGD A 1
H26 H 0.7494 0.3208 0.0171 0.038 Uiso 0.39(3) 1 calc PR A 1
C27' C 0.7039(6) 0.3879(3) 0.1043(3) 0.0311(12) Uani 0.61(3) 1 d PD A 2
N13' N 0.637(2) 0.4542(6) 0.1198(7) 0.046(3) Uani 0.61(3) 1 d PD A 2
C23' C 0.663(3) 0.5117(7) 0.0756(10) 0.059(5) Uani 0.61(3) 1 d PD A 2
H23' H 0.6226 0.5593 0.0856 0.070 Uiso 0.61(3) 1 calc PR A 2
C24' C 0.746(3) 0.5035(10) 0.0171(11) 0.059(3) Uani 0.61(3) 1 d PD A 2
H24A H 0.7552 0.5437 -0.0135 0.070 Uiso 0.61(3) 1 calc PR A 2
C25' C 0.816(2) 0.4356(11) 0.0036(8) 0.050(3) Uani 0.61(3) 1 d PD A 2
H25A H 0.8759 0.4298 -0.0351 0.060 Uiso 0.61(3) 1 calc PR A 2
C26' C 0.7944(18) 0.3763(8) 0.0483(6) 0.032(3) Uani 0.61(3) 1 d PD A 2
H26' H 0.8401 0.3296 0.0408 0.038 Uiso 0.61(3) 1 calc PR A 2
C28 C 0.6021(6) 0.2642(3) 0.1236(3) 0.0283(12) Uani 1 1 d . A .
H28A H 0.5664 0.2592 0.0740 0.034 Uiso 1 1 calc R . .
C29 C 0.4940(6) 0.1350(3) 0.1279(3) 0.0311(13) Uani 1 1 d . A .
C30 C 0.4229(7) 0.1157(4) 0.0572(3) 0.0413(15) Uani 1 1 d . . .
H30A H 0.4235 0.1521 0.0226 0.050 Uiso 1 1 calc R A .
C31 C 0.3519(7) 0.0411(4) 0.0402(4) 0.0494(17) Uani 1 1 d . A .
H31A H 0.3022 0.0262 -0.0068 0.059 Uiso 1 1 calc R . .
C32 C 0.3530(7) -0.0122(4) 0.0916(4) 0.0462(16) Uani 1 1 d . . .
H32A H 0.3068 -0.0634 0.0796 0.055 Uiso 1 1 calc R A .
C33 C 0.4223(7) 0.0109(3) 0.1599(3) 0.0376(14) Uani 1 1 d . A .
H33A H 0.4204 -0.0243 0.1955 0.045 Uiso 1 1 calc R . .
C34 C 1.0742(7) 0.4409(3) 0.2072(3) 0.0355(13) Uani 1 1 d . . .
H34A H 1.0383 0.4894 0.2186 0.043 Uiso 1 1 calc R . .
C35 C 1.2110(6) 0.4380(3) 0.1770(3) 0.0368(14) Uani 1 1 d . . .
H35A H 1.2696 0.4837 0.1675 0.044 Uiso 1 1 calc R . .
C36 C 1.2622(6) 0.3659(3) 0.1605(3) 0.0390(14) Uani 1 1 d . . .
H36A H 1.3567 0.3629 0.1396 0.047 Uiso 1 1 calc R . .
C37 C 1.1770(6) 0.2988(3) 0.1743(3) 0.0326(13) Uani 1 1 d . . .
H37A H 1.2121 0.2499 0.1637 0.039 Uiso 1 1 calc R . .
C38 C 1.0364(6) 0.3058(3) 0.2047(3) 0.0257(11) Uani 1 1 d . . .
C39 C 0.9357(6) 0.1755(3) 0.2084(3) 0.0282(12) Uani 1 1 d . . .
H39A H 1.0277 0.1609 0.1901 0.034 Uiso 1 1 calc R . .
C40 C 0.8449(6) 0.0422(3) 0.1958(3) 0.0330(13) Uani 1 1 d . . .
C41 C 0.9380(7) 0.0213(3) 0.1424(3) 0.0376(14) Uani 1 1 d . . .
H41A H 0.9959 0.0593 0.1202 0.045 Uiso 1 1 calc R . .
C42 C 0.9428(8) -0.0564(3) 0.1231(4) 0.0476(16) Uani 1 1 d . . .
H42A H 1.0065 -0.0721 0.0880 0.057 Uiso 1 1 calc R . .
C43 C 0.8554(8) -0.1105(4) 0.1548(4) 0.0552(19) Uani 1 1 d . . .
H43A H 0.8568 -0.1638 0.1419 0.066 Uiso 1 1 calc R . .
C44 C 0.7649(8) -0.0849(4) 0.2062(4) 0.0549(18) Uani 1 1 d . . .
H44A H 0.7039 -0.1222 0.2279 0.066 Uiso 1 1 calc R . .
Cl3 Cl 0.2956(2) 0.28964(10) -0.02388(10) 0.0598(5) Uani 1 1 d . . .
Cu2 Cu 0.08759(10) 0.23198(5) 0.00491(4) 0.0509(2) Uani 1 1 d . . .
Cl4 Cl -0.1221(2) 0.17175(9) 0.02962(9) 0.0535(4) Uani 1 1 d . . .
Cl1 Cl 0.4759(10) 0.1955(3) 0.6685(3) 0.138(2) Uani 0.526(2) 1 d P B 1
Cu1 Cu 0.5269(3) 0.25482(14) 0.58006(15) 0.0708(6) Uani 0.526(2) 1 d P B 1
Cl2 Cl 0.585(3) 0.3164(15) 0.4928(13) 0.071(3) Uani 0.526(2) 1 d P B 1
Cl1A Cl 0.6513(11) 0.1581(4) 0.6743(3) 0.138(2) Uani 0.474(2) 1 d P B 2
Cu1A Cu 0.6091(4) 0.23377(16) 0.59440(17) 0.0708(6) Uani 0.474(2) 1 d P B 2
Cl2A Cl 0.566(4) 0.3074(17) 0.5104(14) 0.071(3) Uani 0.474(2) 1 d P B 2
O2 O 1.2055(14) 0.6305(6) 0.1962(9) 0.121(5) Uani 0.71 1 d PD C 1
C95 C 1.2807(14) 0.6832(6) 0.1752(5) 0.103(4) Uani 0.71 1 d PDU C 1
C92 C 1.4575(18) 0.685(2) 0.171(2) 0.231(15) Uani 0.71 1 d PDU C 1
H92A H 1.4944 0.6367 0.1867 0.347 Uiso 0.71 1 calc PR C 1
H92B H 1.5129 0.7282 0.2019 0.347 Uiso 0.71 1 calc PR C 1
H92C H 1.4782 0.6898 0.1217 0.347 Uiso 0.71 1 calc PR C 1
C90 C 1.210(3) 0.7550(9) 0.1550(8) 0.243(11) Uani 0.71 1 d PD C 1
H90A H 1.0968 0.7489 0.1587 0.364 Uiso 0.71 1 calc PR C 1
H90B H 1.2262 0.7639 0.1058 0.364 Uiso 0.71 1 calc PR C 1
H90C H 1.2593 0.7989 0.1872 0.364 Uiso 0.71 1 calc PR C 1
C92A C 1.145(6) 0.632(4) 0.195(4) 0.231(15) Uani 0.29 1 d PD D 2
H92D H 1.1810 0.5838 0.2091 0.347 Uiso 0.29 1 calc PR D 2
H92E H 1.0638 0.6220 0.1538 0.347 Uiso 0.29 1 calc PR D 2
H92F H 1.1007 0.6581 0.2347 0.347 Uiso 0.29 1 calc PR D 2
C95A C 1.2807(14) 0.6832(6) 0.1752(5) 0.103(4) Uani 0.29 1 d PD D 2
O2A O 1.420(2) 0.6795(19) 0.167(3) 0.121(5) Uani 0.29 1 d PD D 2
C90A C 1.210(3) 0.7550(9) 0.1550(8) 0.243(11) Uani 0.29 1 d PD D 2
H90D H 1.2911 0.7919 0.1418 0.364 Uiso 0.29 1 calc PR D 2
H90E H 1.1633 0.7776 0.1955 0.364 Uiso 0.29 1 calc PR D 2
H90F H 1.1279 0.7421 0.1144 0.364 Uiso 0.29 1 calc PR D 2
C94 C 1.0500(11) 0.2227(6) 0.6278(5) 0.117(4) Uani 0.50 1 d PD E 1
C93 C 1.028(3) 0.2518(14) 0.5575(9) 0.107(6) Uani 0.50 1 d PDU E 1
H93A H 1.0282 0.2096 0.5206 0.160 Uiso 0.50 1 calc PR E 1
H93B H 1.1140 0.2912 0.5535 0.160 Uiso 0.50 1 calc PR E 1
H93C H 0.9281 0.2742 0.5513 0.160 Uiso 0.50 1 calc PR E 1
C91 C 1.058(3) 0.2874(9) 0.6856(10) 0.270(12) Uani 0.50 1 d PD E 1
H91A H 1.0477 0.2662 0.7315 0.404 Uiso 0.50 1 calc PR E 1
H91B H 0.9717 0.3192 0.6746 0.404 Uiso 0.50 1 calc PR E 1
H91C H 1.1581 0.3190 0.6884 0.404 Uiso 0.50 1 calc PR E 1
O1 O 1.057(3) 0.1555(9) 0.6408(9) 0.261(13) Uani 0.50 1 d PDU E 1
C94A C 1.0500(11) 0.2227(6) 0.6278(5) 0.117(4) Uani 0.50 1 d PD F 2
O1A O 1.064(4) 0.2498(10) 0.5730(8) 0.261(13) Uani 0.50 1 d PD F 2
C91A C 1.058(3) 0.2874(9) 0.6856(10) 0.270(12) Uani 0.50 1 d PD F 2
H91D H 1.1066 0.3346 0.6696 0.404 Uiso 0.50 1 calc PR F 2
H91E H 1.1197 0.2744 0.7288 0.404 Uiso 0.50 1 calc PR F 2
H91F H 0.9512 0.2954 0.6961 0.404 Uiso 0.50 1 calc PR F 2
C93A C 1.022(2) 0.1359(7) 0.6109(13) 0.107(6) Uani 0.50 1 d PD F 2
H93D H 1.0455 0.1226 0.5623 0.160 Uiso 0.50 1 calc PR F 2
H93E H 0.9127 0.1186 0.6147 0.160 Uiso 0.50 1 calc PR F 2
H93F H 1.0910 0.1107 0.6447 0.160 Uiso 0.50 1 calc PR F 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
N8 Cr2 N16 106.04(18) . . ?
N8 Cr2 N11 96.26(17) . . ?
N16 Cr2 N11 89.62(17) . . ?
N8 Cr2 N3 87.56(17) . . ?
N16 Cr2 N3 95.78(17) . . ?
N11 Cr2 N3 172.28(17) . . ?
N8 Cr2 N15 169.89(17) . . ?
N16 Cr2 N15 64.13(17) . . ?
N11 Cr2 N15 86.36(16) . . ?
N3 Cr2 N15 91.03(16) . . ?
N8 Cr2 N7 64.14(17) . . ?
N16 Cr2 N7 170.16(18) . . ?
N11 Cr2 N7 90.74(16) . . ?
N3 Cr2 N7 84.88(16) . . ?
N15 Cr2 N7 125.71(17) . . ?
N8 Cr2 Cr1 126.35(12) . . ?
N16 Cr2 Cr1 127.59(13) . . ?
N11 Cr2 Cr1 86.28(12) . . ?
N3 Cr2 Cr1 86.06(12) . . ?
N15 Cr2 Cr1 63.47(11) . . ?
N7 Cr2 Cr1 62.24(12) . . ?
N9 Cr1 N1 104.94(17) . . ?
N9 Cr1 N14 89.22(17) . . ?
N1 Cr1 N14 93.62(17) . . ?
N9 Cr1 N6 92.13(17) . . ?
N1 Cr1 N6 93.75(17) . . ?
N14 Cr1 N6 171.90(17) . . ?
N9 Cr1 N2 169.20(16) . . ?
N1 Cr1 N2 64.26(16) . . ?
N14 Cr1 N2 91.10(16) . . ?
N6 Cr1 N2 89.07(16) . . ?
N9 Cr1 N10 64.10(16) . . ?
N1 Cr1 N10 169.02(16) . . ?
N14 Cr1 N10 87.11(16) . . ?
N6 Cr1 N10 86.31(16) . . ?
N2 Cr1 N10 126.70(16) . . ?
N9 Cr1 Cr2 127.39(12) . . ?
N1 Cr1 Cr2 127.62(12) . . ?
N14 Cr1 Cr2 85.70(12) . . ?
N6 Cr1 Cr2 87.14(12) . . ?
N2 Cr1 Cr2 63.39(11) . . ?
N10 Cr1 Cr2 63.36(11) . . ?
C1 N1 C5 120.2(5) . . ?
C1 N1 Cr1 142.9(4) . . ?
C5 N1 Cr1 97.0(3) . . ?
C6 N2 C5 120.5(4) . . ?
C6 N2 Cr1 148.0(3) . . ?
C5 N2 Cr1 91.3(3) . . ?
C6 N3 C7 117.6(4) . . ?
C6 N3 Cr2 118.3(3) . . ?
C7 N3 Cr2 122.9(3) . . ?
C7 N4 C11 116.9(5) . . ?
C16 N5 C12 115.6(6) . . ?
C17 N6 C16 116.6(5) . . ?
C17 N6 Cr1 117.0(3) . . ?
C16 N6 Cr1 126.3(4) . . ?
C17 N7 C18 119.4(5) . . ?
C17 N7 Cr2 149.6(4) . . ?
C18 N7 Cr2 91.1(3) . . ?
C22 N8 C18 119.8(5) . . ?
C22 N8 Cr2 142.7(4) . . ?
C18 N8 Cr2 97.4(3) . . ?
C34 N9 C38 120.7(4) . . ?
C34 N9 Cr1 142.1(4) . . ?
C38 N9 Cr1 96.9(3) . . ?
C39 N10 C38 120.4(4) . . ?
C39 N10 Cr1 148.0(4) . . ?
C38 N10 Cr1 91.2(3) . . ?
C39 N11 C40 119.0(4) . . ?
C39 N11 Cr2 118.9(3) . . ?
C40 N11 Cr2 121.8(3) . . ?
C40 N12 C44 117.7(5) . . ?
C28 N14 C27 116.3(4) . . ?
C28 N14 Cr1 119.5(4) . . ?
C27 N14 Cr1 122.9(3) . . ?
C28 N15 C29 120.0(5) . . ?
C28 N15 Cr2 147.9(4) . . ?
C29 N15 Cr2 91.6(3) . . ?
C33 N16 C29 120.7(5) . . ?
C33 N16 Cr2 142.3(4) . . ?
C29 N16 Cr2 96.9(3) . . ?
N1 C1 C2 121.0(5) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 121.0(5) . . ?
C3 C4 C5 117.2(5) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 N2 107.3(4) . . ?
C4 C5 N2 131.1(5) . . ?
N3 C6 N2 124.0(5) . . ?
N4 C7 C8 122.9(5) . . ?
N4 C7 N3 115.0(5) . . ?
C8 C7 N3 122.0(5) . . ?
C9 C8 C7 118.3(5) . . ?
C10 C9 C8 119.3(6) . . ?
C11 C10 C9 118.3(6) . . ?
N4 C11 C10 124.1(5) . . ?
C13 C12 N5 124.8(7) . . ?
C12 C13 C14 117.5(6) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 118.2(6) . . ?
N5 C16 C15 123.6(5) . . ?
N5 C16 N6 115.2(5) . . ?
C15 C16 N6 121.2(5) . . ?
N6 C17 N7 123.6(5) . . ?
N8 C18 C19 122.1(5) . . ?
N8 C18 N7 107.1(4) . . ?
C19 C18 N7 130.8(5) . . ?
C20 C19 C18 117.6(5) . . ?
C19 C20 C21 120.1(6) . . ?
C22 C21 C20 118.9(6) . . ?
N8 C22 C21 121.5(6) . . ?
N13 C27 C26 120.0 . . ?
N13 C27 N14 115.9(8) . . ?
C26 C27 N14 124.0(8) . . ?
C27 N13 C23 120.0 . . ?
C24 C23 N13 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
N13' C23' C24' 123.4(8) . . ?
C23' C24' C25' 119.6(8) . . ?
C24' C25' C26' 118.6(8) . . ?
N14 C28 N15 122.8(5) . . ?
N16 C29 N15 107.3(4) . . ?
N16 C29 C30 121.2(5) . . ?
N15 C29 C30 131.5(6) . . ?
C31 C30 C29 117.4(6) . . ?
C30 C31 C32 120.7(6) . . ?
C33 C32 C31 118.8(6) . . ?
N16 C33 C32 121.2(6) . . ?
N9 C34 C35 121.6(5) . . ?
C34 C35 C36 118.4(5) . . ?
C37 C36 C35 121.1(5) . . ?
C36 C37 C38 117.6(5) . . ?
N9 C38 N10 107.7(4) . . ?
N9 C38 C37 120.6(5) . . ?
N10 C38 C37 131.7(5) . . ?
N11 C39 N10 123.3(5) . . ?
N12 C40 C41 122.3(5) . . ?
N12 C40 N11 114.1(5) . . ?
C41 C40 N11 123.4(5) . . ?
C42 C41 C40 118.2(6) . . ?
C43 C42 C41 120.0(6) . . ?
C42 C43 C44 118.0(6) . . ?
N12 C44 C43 123.7(6) . . ?
Cl3 Cu2 Cl4 177.70(8) . . ?
Cl1 Cu1 Cl2 178.1(9) . . ?
Cl1A Cu1A Cl2A 178.0(9) . . ?
O2 C95 C90 122.1(15) . . ?
O2 C95 C92 122.7(18) . . ?
C90 C95 C92 115.0(19) . . ?
O1 C94 C93 126.9(11) . . ?
O1 C94 C91 122.6(11) . . ?
C93 C94 C91 110.4(18) . . ?
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
Cr1 N1 2.031(4) . ?
Cr1 N2 2.119(4) . ?
Cr1 N6 2.044(4) . ?
Cr1 N9 2.030(4) . ?
Cr1 N10 2.133(4) . ?
Cr1 N14 2.037(4) . ?
Cr2 N3 2.051(4) . ?
Cr2 N7 2.131(4) . ?
Cr2 N8 2.027(5) . ?
Cr2 N11 2.044(4) . ?
Cr2 N15 2.115(5) . ?
Cr2 N16 2.032(4) . ?
Cr2 Cr1 3.4084(12) . ?
N1 C1 1.341(7) . ?
N1 C5 1.342(6) . ?
N2 C6 1.325(6) . ?
N2 C5 1.399(6) . ?
N3 C6 1.307(6) . ?
N3 C7 1.422(6) . ?
N4 C7 1.329(7) . ?
N4 C11 1.348(7) . ?
N5 C16 1.347(7) . ?
N5 C12 1.368(9) . ?
N6 C17 1.317(7) . ?
N6 C16 1.429(6) . ?
N7 C17 1.319(6) . ?
N7 C18 1.402(6) . ?
N8 C22 1.338(7) . ?
N8 C18 1.344(6) . ?
N9 C34 1.339(7) . ?
N9 C38 1.349(6) . ?
N10 C39 1.328(6) . ?
N10 C38 1.388(6) . ?
N11 C39 1.312(6) . ?
N11 C40 1.427(6) . ?
N12 C40 1.327(7) . ?
N12 C44 1.339(7) . ?
N14 C28 1.306(6) . ?
N14 C27 1.419(6) . ?
N15 C28 1.332(7) . ?
N15 C29 1.395(6) . ?
N16 C33 1.340(7) . ?
N16 C29 1.340(7) . ?
C1 C2 1.366(8) . ?
C2 C3 1.381(8) . ?
C3 C4 1.368(8) . ?
C4 C5 1.398(7) . ?
C7 C8 1.389(7) . ?
C8 C9 1.382(8) . ?
C9 C10 1.374(9) . ?
C10 C11 1.359(8) . ?
C12 C13 1.343(11) . ?
C13 C14 1.392(11) . ?
C14 C15 1.371(9) . ?
C15 C16 1.373(8) . ?
C18 C19 1.382(7) . ?
C19 C20 1.381(8) . ?
C20 C21 1.394(9) . ?
C21 C22 1.363(8) . ?
C27 N13 1.3900 . ?
C27 C26 1.3900 . ?
N13 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
N13' C23' 1.365(8) . ?
C23' C24' 1.376(8) . ?
C24' C25' 1.387(8) . ?
C25' C26' 1.388(8) . ?
C29 C30 1.398(8) . ?
C30 C31 1.379(8) . ?
C31 C32 1.387(9) . ?
C32 C33 1.364(8) . ?
C34 C35 1.358(8) . ?
C35 C36 1.388(8) . ?
C36 C37 1.376(8) . ?
C37 C38 1.397(7) . ?
C40 C41 1.395(8) . ?
C41 C42 1.377(8) . ?
C42 C43 1.362(9) . ?
C43 C44 1.374(9) . ?
Cl3 Cu2 2.105(2) . ?
Cu2 Cl4 2.107(2) . ?
Cl1 Cu1 2.084(6) . ?
Cu1 Cl2 2.104(16) . ?
Cl1A Cu1A 2.090(8) . ?
Cu1A Cl2A 2.13(3) . ?
O2 C95 1.188(9) . ?
C95 C90 1.491(7) . ?
C95 C92 1.519(10) . ?
C94 O1 1.216(10) . ?
C94 C93 1.447(10) . ?
C94 C91 1.494(7) . ?
